diff --git "a/lcms/sirius/structure_identifications.tsv" "b/lcms/sirius/structure_identifications.tsv" new file mode 100644--- /dev/null +++ "b/lcms/sirius/structure_identifications.tsv" @@ -0,0 +1,12046 @@ +structurePerIdRank formulaRank ConfidenceScoreExact ConfidenceScoreApproximate CSI:FingerIDScore ZodiacScore SiriusScoreNormalized SiriusScore molecularFormula adduct precursorFormula InChIkey2D InChI name smiles xlogp pubchemids links dbflags ionMass retentionTimeInSeconds retentionTimeInMinutes formulaId alignedFeatureId mappingFeatureId overallFeatureQuality +1 1 -Infinity -Infinity -86.083 1.000 1.000 31.782 C3H5ClINO [M + K]+ C3H5ClIKNO+ PTXCKCRUJXXNHK InChI=1S/C3H5ClINO/c4-2-6-3(7)1-5/h1-2H2,(H,6,7) N-(chloromethyl)-2-iodoacetamide C(C(=O)NCCl)I 0.900 139571941 PUBCHEM:(139571941) 2 271.874 35 0.575 731118250472950059 731117530390590106 3 +1 1 -Infinity -Infinity -121.387 0.807 0.810 38.271 C5H5ClFNO4 [M + K]+ C5H5ClFKNO4+ WSUUHMNJVCFYDB InChI=1S/C5H5ClFNO4/c1-12-5(10)2(8-11)3(9)4(6)7/h4,9H,1H3 methyl (Z)-4-chloro-4-fluoro-3-hydroxy-2-nitrosobut-2-enoate COC(=O)C(=C(C(F)Cl)O)N=O 1.000 137282746;136340734;136422439 PUBCHEM:(137282746 136340734 136422439) 2 235.952 52 0.861 731118258362436046 731117530881323682 5 +1 2 -Infinity -Infinity -52.321 0.084 0.094 31.775 C3H5NO3S3 [M + Na]+ C3H5NNaO3S3+ KQVXJPRNWZVCQI InChI=1S/C3H5NO3S3/c5-4-3-8-1-10(6,7)2-9-3/h5H,1-2H2 N-(5,5-dioxo-1,3,5-trithian-2-ylidene)hydroxylamine C1SC(=NO)SCS1(=O)=O 1.200 20369949 PUBCHEM:(20369949) 2 221.931 52 0.864 731118276079176543 731117531065873062 6 +1 1 0.040 0.040 -64.083 0.999 0.999 60.138 C6H6N2O3S3 [M + Na]+ C6H6N2NaO3S3+ WMXJTRMLVJAFFH InChI=1S/C6H6N2O3S3/c7-13(9)5-3-4-1-2-8-14(10,11)6(4)12-5/h1-3,8H,7H2 1,1-dioxo-2H-thieno[3,2-e]thiazine-6-sulfinamide C1=CNS(=O)(=O)C2=C1C=C(S2)S(=O)N 0.200 153839917 PUBCHEM:(153839917) 2 272.942 52 0.866 731118245808883876 731117531581772466 9 +1 5 0.021 0.021 -95.747 0.035 0.010 44.991 C6H6N2O6S3 [M + K]+ C6H6KN2O6S3+ XFDNKVSJHZVSQU InChI=1S/C6H6N2O6S3/c1-16(9,10)13-5-4(3-7)6(15-8-5)14-17(2,11)12/h1-2H3 (4-Cyano-3-methylsulfonyloxy-1,2-thiazol-5-yl) methanesulfonate CS(=O)(=O)OC1=C(C(=NS1)OS(=O)(=O)C)C#N 0.500 135050839 PUBCHEM:(135050839) 2 336.902 52 0.870 731118268189690527 731117531736961718 10 +1 3 -Infinity -Infinity -89.710 0.125 0.234 60.474 C8H7Cl4N3O4S2 [M + H]+ C8H8Cl4N3O4S2+ GUTZRTRUIMWMJZ InChI=1S/C8H7Cl4N3O4S2/c9-3-1-4-6(2-5(3)20(13,16)17)21(18,19)15-7(14-4)8(10,11)12/h1-2,7,14-15H,(H2,13,16,17) Teclothiazide C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)(Cl)Cl 1.822 76957681;76957682;71656 NORMAN:(NS00047152);PUBCHEMANNOTATIONSAFETYANDTOXIC;CHEBI:(135672);MESH:(71656);PUBCHEM:(76957681 76957682 71656);DSSTox:(DTXSID401021635) 137506324518 413.871 52 0.874 731122657633705674 731117532009591486 12 +1 1 0.015 0.015 -199.209 0.926 0.348 63.976 C10H8ClFN2O2 [M + Na]+ C10H8ClFN2NaO2+ UELPUDZFKFLGSE InChI=1S/C10H8ClFN2O2/c1-15-10-6(12)3-2-5(11)9(10)7-4-8(13)16-14-7/h2-4H,13H2,1H3 3-(6-Chloro-3-fluoro-2-methoxyphenyl)-1,2-oxazol-5-amine COC1=C(C=CC(=C1C2=NOC(=C2)N)Cl)F 2.400 117358430 PUBCHEM:(117358430) 2 265.016 53 0.879 731118408111673781 731117532173169346 13 +1 1 0.041 0.041 -156.024 1.000 1.000 69.463 C8H7ClFNO3 [M + Na]+ C8H7ClFNNaO3+ XIKHTNCKRZYMFR InChI=1S/C8H7ClFNO3/c9-5-4(12)2-1-3(6(5)10)7(11)8(13)14/h1-2,7,12H,11H2,(H,13,14) 2-Amino-2-(3-chloro-2-fluoro-4-hydroxyphenyl)acetic acid C1=CC(=C(C(=C1C(C(=O)O)N)F)Cl)O -1.300 84041773 PUBCHEM:(84041773) 2 242.000 53 0.879 731118617151592520 731117532345135814 14 +1 2 0.151 0.151 -172.563 0.028 0.059 83.921 C9H7N3O3S [M + Na]+ C9H7N3NaO3S+ XARDSBCDZPSYTN InChI=1S/C9H7N3O3S/c1-5(13)10-9-11-7-3-2-6(12(14)15)4-8(7)16-9/h2-4H,1H3,(H,10,11,13) N-(6-nitro-1,3-benzothiazol-2-yl)acetamide CC(=O)NC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-] 1.739 731719 PUBCHEMANNOTATIONBIO;PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(731719);DSSTox:(DTXSID30352660);PUBMED 137522839618 260.010 53 0.879 731127092762088226 731117532705845970 17 +1 1 -Infinity -Infinity -104.177 1.000 0.960 70.825 C6H6ClFO4 [M + Na]+ C6H6ClFNaO4+ AJCUMQPQZHKTHX InChI=1S/C6H6ClFO4/c1-11-5(9)3(7)4(8)6(10)12-2/h1-2H3 dimethyl (E)-2-chloro-3-fluorobut-2-enedioate COC(=O)C(=C(C(=O)OC)Cl)F 1.400 23260904 PUBCHEM:(23260904) 2 218.984 53 0.879 731118256621799843 731117532823286486 18 +1 2 -Infinity -Infinity -91.270 0.114 0.415 52.226 C3H4F3N3O2S [M + Na]+ C3H4F3N3NaO2S+ GNGZLVLOVBJUQV InChI=1S/C3H4F3N3O2S/c4-3(5,6)1-12-2(7)8-9(10)11/h1H2,(H2,7,8) 2,2,2-trifluoroethyl N'-nitrocarbamimidothioate C(C(F)(F)F)SC(=N[N+](=O)[O-])N 1.600 136229479;71345451 PUBCHEM:(136229479 71345451);DSSTox:(DTXSID10771734) 137438953474 225.987 53 0.879 731118306135559536 731117532911366874 19 +1 2 0.018 0.018 -187.110 0.021 0.486 53.716 C6H8NO6P [M + Na]+ C6H8NNaO6P+ VKPNIHVSTSEZFT InChI=1S/C6H8NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4,8-9H,(H2,10,11,12) C1=CC(=CC=C1N(O)O)OP(=O)(O)O -0.600 163171129 COCONUT:(CNP0471038);SUPERNATURAL:(SN0392832);PUBCHEM:(163171129) 3145730 243.998 53 0.879 731118614110722074 731117533133664994 21 +1 1 0.007 0.007 -113.397 0.991 0.976 80.679 C6H4N2O5S2 [M + Na]+ C6H4N2NaO5S2+ IGAMFBJUNXTVCY InChI=1S/C6H4N2O5S2/c7-3-4-13-15(11,12)6-2-1-5(14-6)8(9)10/h1-2H,4H2 Cyanomethyl 5-nitrothiophene-2-sulfonate C1=C(SC(=C1)S(=O)(=O)OCC#N)[N+](=O)[O-] 1.200 163643159 PUBCHEM:(163643159) 2 270.946 53 0.879 731127056691073623 731117533012030174 20 +1 1 0.031 0.031 -180.819 1.000 1.000 175.554 C4H6N2O3S [M + K]+ C4H6KN2O3S+ OUTFDTGUYMRODV InChI=1S/C4H6N2O3S/c5-10(7,8)3-4-1-2-9-6-4/h1-2H,3H2,(H2,5,7,8) 1,2-Oxazol-3-ylmethanesulfonamide C1=CON=C1CS(=O)(=O)N -1.100 69615604 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(69615604) 67108866 200.973 53 0.879 731118246756796610 731117533397906154 23 +1 1 -Infinity -Infinity -119.450 0.999 0.978 45.677 C6H4F2NO4S [M + H]+ C6H5F2NO4S+ MOVOOGHJLKZTJA InChI=1S/C6H5F2NO4S/c7-4-2-1-3-5(8)6(4)12-14(10,11)13-9/h1-3H,9H2/q+1 C1=CC(=C(C(=C1)F)O[S+](=O)([O])ON)F 1.200 101337910 PUBCHEM:(101337910) 2 224.991 53 0.879 731118250070296850 731117533498569454 24 +1 1 -Infinity -Infinity -174.078 0.985 0.560 29.232 C5H6ClF2NO3 [M + Na]+ C5H6ClF2NNaO3+ RLBYCIOQHYWMTH InChI=1S/C5H6ClF2NO3/c6-5(7,8)2-1-3(10)12-4(9)11/h1-2H2,(H2,9,11) Carbamoyl 4-chloro-4,4-difluorobutanoate C(CC(F)(F)Cl)C(=O)OC(=O)N 1.000 57213249 PUBCHEM:(57213249) 2 223.990 53 0.879 731118262456076824 731117533246911206 22 +1 1 0.100 0.100 -78.406 0.769 0.152 28.767 C4H5NO6 [M + K]+ C4H5KNO6+ ULMSKWWJTAFUAU InChI=1S/C4H5NO6/c6-2(7)1-11-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10) [(Carboxymethoxy)amino](oxo)acetic acid C(C(=O)O)ONC(=O)C(=O)O -0.900 10678568 PUBCHEM:(10678568);DSSTox:(DTXSID70443329) 137438953474 201.974 53 0.880 731118249978022154 731117533863473918 28 +1 4 -Infinity -Infinity -38.264 0.010 0.004 9.538 CH5O6PS [M + K]+ CH5KO6PS+ FQFIXPHULXQFTH InChI=1S/CH5O6PS/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H,5,6,7) Phosphonomethanesulfonate C(P(=O)(O)O)S(=O)(=O)O -2.600 12549380;149253149 PUBCHEM:(12549380 149253149) 2 214.918 53 0.880 731118260048546307 731117534014468870 30 +1 2 -Infinity -Infinity -73.029 0.138 0.346 31.782 C4H4F3O5P [M - H2O + H]+ C4H3F3O4P+ APHWGPRSXQNVQL InChI=1S/C4H4F3O5P/c5-4(6,7)2(3(8)9)1-13(10,11)12/h1H,(H,8,9)(H2,10,11,12) (Z)-2-(Trifluoromethyl)-3-phosphonoacrylic acid C(=C(C(=O)O)C(F)(F)F)[P+](O)(O)[O-] -1.000 101484856 PUBCHEM:(101484856) 2 202.971 53 0.880 731118290574691455 731117533926388482 29 +1 4 -Infinity -Infinity -115.469 0.055 0.038 20.920 C2H9N2O4PS2 [M + K]+ C2H9KN2O4PS2+ VJOWRMJHVNEVDO InChI=1S/C2H9N2O4PS2/c1-4(2)11(7,8)3-9(5,6)10/h1-2H3,(H3,3,5,6,10) [Dihydroxyphosphinothioylsulfamoyl(methyl)amino]methane CN(C)S(=O)(=O)NP(=S)(O)O -0.700 88743611 PUBCHEM:(88743611) 2 258.938 53 0.880 731119708832461538 731117533767004922 27 +1 1 -Infinity -Infinity -104.439 1.000 1.000 79.942 C4H7NO7 [M + K]+ C4H7KNO7+ RCHWFGQETRFDDP InChI=1S/C4H7NO7/c6-1(2(7)8)5-3(9)4(10,11)12/h3,9-12H,(H,5,6)(H,7,8) 2-Oxo-2-(1,2,2,2-tetrahydroxyethylamino)acetic acid C(C(O)(O)O)(NC(=O)C(=O)O)O -3.000 88697125 PUBCHEM:(88697125) 2 219.985 53 0.880 731118243988555908 731117534282904338 33 +1 1 0.010 0.010 -130.152 0.999 0.993 83.179 C6H6N2O6S2 [M + Na]+ C6H6N2NaO6S2+ WYQJBTASODSZHY InChI=1S/C6H6N2O6S2/c7-8-4-1-5(15(9,10)11)3-6(2-4)16(12,13)14/h1,3H,2H2,(H,9,10,11)(H,12,13,14) 5-Diazocyclohexa-1,3-diene-1,3-disulfonic acid C1C(=CC(=CC1=[N+]=[N-])S(=O)(=O)O)S(=O)(=O)O -1.700 19748448 PUBCHEM:(19748448) 2 288.957 53 0.880 731118246664521902 731117534110937866 31 +1 3 0.043 0.043 -104.400 0.092 0.149 42.387 C12H8O8S2 [M + K]+ C12H8KO8S2+ HAWDPXZPVKZWQM InChI=1S/C12H8O8S2/c13-11(14)5-1-7-8(10(3-5)22(19)20)2-6(12(15)16)4-9(7)21(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3,7-Dicarboxynaphthalene-1,5-disulfinate C1=C(C=C(C2=C1C(=CC(=C2)C(=O)O)S(=O)O)S(=O)O)C(=O)O 0.600 67163183;67163184 PUBCHEM:(67163183 67163184);PUBMED 66 382.929 53 0.880 731122158700271947 731117534194823950 32 +1 3 0.029 0.029 -136.919 0.025 0.007 39.901 C15H9NO2S2 [M + K]+ C15H9KNO2S2+ BXMRBMNHJXPQIJ InChI=1S/C15H9NO2S2/c16-9-13-8-15(10-19-13)20(17,18)14-6-5-11-3-1-2-4-12(11)7-14/h1-8,10H 4-Naphthalen-2-ylsulfonylthiophene-2-carbonitrile C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)C3=CSC(=C3)C#N 3.700 130344981 PUBCHEM:(130344981) 2 337.970 53 0.880 731118246748407994 731117534450676502 34 +1 1 -Infinity -Infinity -135.629 0.945 0.107 60.240 C10H6FNO7 [M + K]+ C10H6FKNO7+ IWNJJSXODAOSKM InChI=1S/C10H6FNO7/c11-7(13)3-1-4(9(15)16)6(8(14)12-19)5(2-3)10(17)18/h1-2,19H,(H,12,14)(H,15,16)(H,17,18) 5-Carbonofluoridoyl-2-(hydroxycarbamoyl)benzene-1,3-dicarboxylic acid C1=C(C=C(C(=C1C(=O)O)C(=O)NO)C(=O)O)C(=O)F -0.300 88198221 PUBCHEM:(88198221) 2 309.975 53 0.880 731118245188126865 731117534572311326 36 +1 1 0.043 0.043 -157.033 1.000 1.000 155.904 C6H5BF3NO3 [M + K]+ C6H5BF3KNO3+ BITCKTNTOZHVSE InChI=1S/C6H5BF3NO3/c8-6(9,10)14-5-1-4(7(12)13)2-11-3-5/h1-3,12-13H 5-(Trifluoromethoxy)pyridin-3-ylboronic acid B(C1=CC(=CN=C1)OC(F)(F)F)(O)O 0.943 72211573 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(72211573) 67108866 244.999 53 0.881 731118256386918808 731117534832358190 40 +1 2 0.325 0.325 -108.223 0.170 0.139 64.802 C7H7NO6S2 [M + Na]+ C7H7NNaO6S2+ NQGOHEUNGROGKQ InChI=1S/C7H7NO6S2/c9-5(10)3-8-16(13,14)4-1-2-15-6(4)7(11)12/h1-2,8H,3H2,(H,9,10)(H,11,12) 3-[(Carboxymethyl)sulfamoyl]thiophene-2-carboxylic acid C1=CSC(=C1S(=O)(=O)NCC(=O)O)C(=O)O 0.000 75488561 PUBCHEM:(75488561) 2 287.960 53 0.881 731119721524425592 731117534756860714 39 +1 2 -Infinity -Infinity -153.574 0.187 0.002 27.413 C6H6NO4PS [M + Na]+ C6H6NNaO4PS+ VVVYGNJLPXHIIR InChI=1S/C6H6NO4PS/c8-7(9)5-1-3-6(4-2-5)12(10,11)13/h1-4H,(H2,10,11,13) (4-Nitrophenyl)-dioxido-sulfanylidene-lambda5-phosphane C1=CC(=CC=C1[N+](=O)[O-])P(=S)(O)O 1.500 20262266;20262267 PUBCHEM:(20262266 20262267) 2 241.965 53 0.881 731122561525423232 731117534912049970 41 +1 1 0.002 0.002 -112.348 0.976 0.994 46.938 C7H6ClNO6 [M + Na]+ C7H6ClNNaO6+ PKOFQUWWEQKXAS InChI=1S/C7H6ClNO6/c1-14-7(6(12)13,15-3-2-10)4(11)5(8)9/h3,9H,1H3,(H,12,13) 4-Chloro-2-methoxy carbonyl methoxy imino-3-oxobutyric acid COC(C(=O)C(=N)Cl)(C(=O)O)OC=C=O 0.600 57356944 PUBCHEM:(57356944);DSSTox:(DTXSID60723501) 137438953474 257.977 53 0.881 731118251232119119 731117535054656314 43 +1 1 -Infinity -Infinity -80.717 0.998 0.928 15.210 C12H4O8 [M + K]+ C12H4KO8+ PUWSKYXJGMAVJO InChI=1S/C12H4O8/c13-7-3-1-5(11(15)16)19-9(3)8(14)4-2-6(12(17)18)20-10(4)7/h1-2H,(H,15,16)(H,17,18) 4,8-Dioxofuro[2,3-f]benzofuran-2,6-dicarboxylic acid C1=C(OC2=C1C(=O)C3=C(C2=O)C=C(O3)C(=O)O)C(=O)O 1.400 132278520 PUBCHEM:(132278520) 2 314.954 53 0.882 731122551970798694 731117535260177222 46 +1 2 -Infinity -Infinity -243.609 0.156 0.120 39.532 C13H8O9S2 [M + K]+ C13H8KO9S2+ GZCZRYWCPVNXSX InChI=1S/C13H8O9S2/c1-5-7-2-6(23(16,17)18)3-8-11(7)9(13(15)22-12(8)14)4-10(5)24(19,20)21/h2-4H,1H3,(H,16,17,18)(H,19,20,21) 8-Methyl-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-7,11-disulfonate CC1=C(C=C2C3=C1C=C(C=C3C(=O)OC2=O)S(=O)(=O)O)S(=O)(=O)O 0.400 59966905;59966906 PUBCHEM:(59966905 59966906) 2 410.924 53 0.883 731127087049446145 731117535776076646 54 +1 1 0.008 0.008 -125.779 0.970 0.969 43.422 C6H11N3O7S2 [M + K]+ C6H11KN3O7S2+ SVPOLJREQVCTHV InChI=1S/C6H11N3O7S2/c7-3(5(10)11)1-17-18-2-4(8)6(12)15-16-9(13)14/h3-4H,1-2,7-8H2,(H,10,11) Cystinnitrat C(C(C(=O)O)N)SSCC(C(=O)OO[N+](=O)[O-])N -3.200 129640836 PUBCHEM:(129640836) 2 339.968 53 0.883 731118256231729549 731117535956431730 57 +1 1 0.028 0.028 -102.984 1.000 1.000 42.758 C4H6N2O2S2 [M + K]+ C4H6KN2O2S2+ FCBKGVUPWPAMNW InChI=1S/C4H6N2O2S2/c7-1-2-9-4-6-5-3(8)10-4/h7H,1-2H2,(H,5,8) 5-(2-hydroxyethylsulfanyl)-3H-1,3,4-thiadiazol-2-one C(CSC1=NNC(=O)S1)O 0.600 150135081 PUBCHEM:(150135081) 2 216.951 53 0.884 731119704017400464 731117536220672898 61 +1 1 0.448 0.448 -56.182 0.041 0.549 33.589 C8H10Cl2N2O4S2 [M + Na]+ C8H10Cl2N2NaO4S2+ CYYSVRQJHNBXJX InChI=1S/C8H10Cl2N2O4S2/c1-11-17(13,14)7-4-8(18(15,16)12-2)6(10)3-5(7)9/h3-4,11-12H,1-2H3 4,6-dichloro-1-N,3-N-dimethylbenzene-1,3-disulfonamide CNS(=O)(=O)C1=CC(=C(C=C1Cl)Cl)S(=O)(=O)NC 1.100 154088533 PUBCHEM:(154088533) 2 354.934 53 0.884 731124965016816561 731117536291976070 62 +1 1 0.024 0.024 -186.074 1.000 0.995 95.534 C5H9N3O7 [M + K]+ C5H9KN3O7+ KACWLAYSIWDQOP InChI=1S/C5H9N3O7/c9-3(10)1-2-4(11)15-5(6-12,7-13)8-14/h1-2,6-8,12-14H,(H,9,10) (Z)-4-oxo-4-[tris(hydroxyamino)methoxy]but-2-enoic acid C(=CC(=O)OC(NO)(NO)NO)C(=O)O -5.000 139645446 PUBCHEM:(139645446) 2 262.008 53 0.885 731118259591367157 731117536564605846 66 +1 2 0.054 0.064 -130.850 0.242 0.126 7.334 C4H7NO4S [M + K]+ C4H7KNO4S+ FDUUQONQQWJTKJ InChI=1S/C4H7NO4S/c5-3(4(8)9)10-1-2(6)7/h3H,1,5H2,(H,6,7)(H,8,9) (2S)-2-amino-2-(carboxymethylsulfanyl)acetic acid C(C(=O)O)SC(C(=O)O)N -3.000 163544437;93495704;93495705;45082548 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD-25469);PUBCHEM:(163544437 93495704 93495705 45082548) 16779266 203.972 53 0.887 731118265299814990 731117536828847018 71 +1 4 0.004 0.004 -83.099 0.082 0.080 21.731 C3H6NO6P3 [M + Na]+ C3H6NNaO6P3+ GHQKDPGSQMXATN InChI=1S/C3H6NO6P3/c5-11(6)1-4(2-12(7)8)3-13(9)10/h1-3H,(H,5,6)(H,7,8)(H,9,10) (Z)-[bis[(Z)-[hydroxy(oxido)phosphaniumylidene]methyl]amino]methylidene-hydroxy-oxidophosphanium C(=[P+](O)[O-])N(C=[P+](O)[O-])C=[P+](O)[O-] -4.100 136987838;145051290 PUBCHEM:(136987838 145051290) 2 267.929 53 0.889 731118248585513209 731117536984036278 74 +1 1 0.036 0.036 -76.695 1.000 1.000 46.374 C3H6N2O4S [M + K]+ C3H6KN2O4S+ YKEFYPKDGGIBFC InChI=1S/C3H6N2O4S/c6-3(7)1-4-5-2-10(8)9/h2,4H,1H2,(H,6,7)(H,8,9) 2-[2-(Sulfinomethylidene)hydrazinyl]acetic acid C(C(=O)O)NN=CS(=O)O 0.100 87902766 PUBCHEM:(87902766) 2 204.968 54 0.892 731118302834642212 731117537088893886 76 +1 1 0.161 0.161 -129.798 0.948 0.916 73.907 C7H5NO4S [M + Na]+ C7H5NNaO4S+ XCYZNZIVHOIFRT InChI=1S/C7H5NO4S/c9-6(10)4-1-3(13)2-8-5(4)7(11)12/h2H,1H2,(H,9,10)(H,11,12) 5-sulfanylidene-4H-pyridine-2,3-dicarboxylic acid C1C(=S)C=NC(=C1C(=O)O)C(=O)O -0.600 138753338 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(138753338) 16777218 221.983 54 0.895 731118279761775545 731117537193751494 78 +1 1 0.096 0.096 -158.131 1.000 1.000 89.264 C11H20N2O3 [M + H]+ C11H21N2O3+ UHCHREITOGZKRL InChI=1S/C11H20N2O3/c1-10(2,9(15)16)6-13-8(14)11(3)4-5-12-7-11/h12H,4-7H2,1-3H3,(H,13,14)(H,15,16) 2,2-Dimethyl-3-[(3-methylpyrrolidine-3-carbonyl)amino]propanoic acid CC1(CCNC1)C(=O)NCC(C)(C)C(=O)O -2.300 115428012 PUBCHEM:(115428012) 2 229.155 55 0.921 731118266541329001 731117537353135058 81 +1 2 0.130 0.130 -244.462 0.070 0.500 94.578 C11H23N3O3 [M + H]+ C11H24N3O3+ YQAIUOWPSUOINN InChI=1S/C11H23N3O3/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17) CC(C)C(C(=O)O)NC(=O)C(CCCCN)N -0.686 86308207;86308208;86308209;86308210;86308211;6992340;6992341;154470065;131863514;140709;54521285 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0476406);HMDB:(HMDB0028964);CHEBI:(173751 73607);SUPERNATURAL:(SN0457196);MESH:(6992341);FooDB:(FDB111987);PUBCHEM:(86308207 86308208 86308209 86308210 86308211 6992340 6992341 154470065 131863514 140709 54521285);DSSTox:(DTXSID30942742 DTXSID60585202);LOTUS:(Q27141916);GNPS:(CCMSLIB00003139614);PUBMED:(null) 138264186990 246.182 56 0.931 731118251601217886 731117537407661014 82 +1 3 0.090 0.090 -249.926 0.091 0.060 19.974 C14H19N3O2 [M + Na]+ C14H19N3NaO2+ CGZDFCPXIJTOJK InChI=1S/C14H19N3O2/c1-17(2)9-13(18)16-14(19)15-12-8-7-10-5-3-4-6-11(10)12/h3-6,12H,7-9H2,1-2H3,(H2,15,16,18,19) 1-(2-Dimethylaminoacetyl)-3-(1-indanyl)urea CN(C)CC(=O)NC(=O)NC1CCC2=CC=CC=C12 1.180 110888 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(110888);DSSTox:(DTXSID90983792) 137506062338 284.138 56 0.936 731118257376774583 731117537571238882 85 +1 2 -Infinity -Infinity -143.985 0.064 0.109 3.758 C11H5NOS2 [M + H]+ C11H6NOS2+ MWLZWMXLFAYLSO InChI=1S/C11H5NOS2/c12-5-8-6-1-3-14-10(6)11-7(9(8)13)2-4-15-11/h1-4,8H (5R)-4-oxo-5H-thieno[3,2-g][1]benzothiole-5-carbonitrile C1=CSC2=C1C(C(=O)C3=C2SC=C3)C#N 2.400 155415686 PUBCHEM:(155415686) 2 231.989 56 0.939 731118265912183384 731117537780954090 87 +1 2 -Infinity -Infinity -107.016 0.456 0.459 6.326 C5H13ClN4O3 [M + H]+ C5H14ClN4O3+ KPOZJXYXGDUPFW InChI=1S/C5H13ClN4O3/c7-3-1-2-4(10-5(8)9)13-6(11)12/h4H,1-3,7H2,(H4,8,9,10) Agmatinchlorate C(CC(N=C(N)N)OCl(=O)=O)CN 0.800 129890962 PUBCHEM:(129890962) 2 213.075 56 0.940 731118409395130851 731117537835480046 88 +1 1 -Infinity -Infinity -121.090 0.893 0.896 7.142 C5H13ClN4O3 [M + K]+ C5H13ClKN4O3+ KPOZJXYXGDUPFW InChI=1S/C5H13ClN4O3/c7-3-1-2-4(10-5(8)9)13-6(11)12/h4H,1-3,7H2,(H4,8,9,10) Agmatinchlorate C(CC(N=C(N)N)OCl(=O)=O)CN 0.800 129890962 PUBCHEM:(129890962) 2 251.031 57 0.942 731118282311912407 731117537890006002 89 +1 2 -Infinity -Infinity -189.096 0.035 0.179 19.348 C10H8BrCl2FN2O2 [M + Na]+ C10H8BrCl2FN2NaO2+ NUPJUYLMWWDXJP InChI=1S/C10H8BrCl2FN2O2/c1-4(12)9(17)16-10(18)15-8-6(11)2-5(14)3-7(8)13/h2-4H,1H3,(H2,15,16,17,18) N-[(2-bromo-6-chloro-4-fluorophenyl)carbamoyl]-2-chloropropanamide CC(C(=O)NC(=O)NC1=C(C=C(C=C1Br)F)Cl)Cl 3.700 113981311 PUBCHEM:(113981311) 2 378.901 57 0.945 731118620238600359 731117538041000958 92 +1 5 0.017 0.021 -213.035 0.030 0.039 6.545 C10H12BrIN2O3S [M + H]+ C10H13BrIN2O3S+ TWKBMCRDZGCZSO InChI=1S/C10H12BrIN2O3S/c1-18(16,17)14-5-4-13-10(15)8-6-7(11)2-3-9(8)12/h2-3,6,14H,4-5H2,1H3,(H,13,15) 5-bromo-2-iodo-N-[2-(methanesulfonamido)ethyl]benzamide CS(=O)(=O)NCCNC(=O)C1=C(C=CC(=C1)Br)I 1.600 103610555 PUBCHEM:(103610555) 2 446.888 57 0.946 731118258664425963 731117538145858566 94 +1 1 0.004 0.004 -78.885 0.912 0.954 13.469 C4H6Cl2O4S [M + K]+ C4H6Cl2KO4S+ KPXBYZJRPLRTGX InChI=1S/C4H6Cl2O4S/c1-9-11(7,8)10-3-2-4(5)6/h2H,3H2,1H3 3,3-Dichloroprop-2-enyl methyl sulfate COS(=O)(=O)OCC=C(Cl)Cl 1.500 153524480 PUBCHEM:(153524480) 2 258.899 57 0.948 731118263936666162 731117538779198506 103 +1 5 0.063 0.063 -127.153 0.011 0.011 4.918 C20H15NO2 [M + Na]+ C20H15NNaO2+ MGOARPQWMKCCSF InChI=1S/C20H15NO2/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)21-20(19)14-7-11-16(23)12-8-14/h1-12,21-23H Phenol, 4,4'-indole-2,3-diyldi- C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O 4.600 201385 PUBCHEMANNOTATIONBIO;PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(201385);DSSTox:(DTXSID90207642);PUBMED 137522839618 324.100 57 0.951 731118263420766761 731117539370595418 116 +1 1 0.061 0.061 -60.364 0.999 0.998 12.432 C6H5Cl5 [M + Na]+ C6H5Cl5Na+ MQYAVRUCONBHOR InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H 1,3,4,5,6-Pentachlorocyclohexene C1=C(C(C(C(C1Cl)Cl)Cl)Cl)Cl 3.663 101425751;102322793;12914041;12914037;12914038;728;103969;441093 PUBCHEMANNOTATIONBIO;METACYC:(GAMMA-PENTACHLOROCYCLOHEXANE);CHEBI:(10576 142493);KEGG:(C06596);PUBCHEM:(101425751 102322793 12914041 12914037 12914038 728 103969 441093);DSSTox:(DTXSID30940405 DTXSID901226383);PUBCHEMANNOTATIONDRUG;PUBMED 137489287522 274.874 57 0.952 731118267279526524 731117539416732766 117 +1 1 0.046 0.046 -192.278 1.000 1.000 37.198 C9H7I3N2O3 [M + K]+ C9H7I3KN2O3+ XCNHOBHCZBIGJP InChI=1S/C9H7I3N2O3/c1-2(15)14-8-5(11)3(9(16)17)4(10)7(13)6(8)12/h13H2,1H3,(H,14,15)(H,16,17) 3-(Acetylamino)-5-amino-2,4,6-triiodobenzoic acid CC(=O)NC1=C(C(=C(C(=C1I)N)I)C(=O)O)I 1.900 23617555;15576 NORMAN:(NS00025623);PUBCHEMANNOTATIONSAFETYANDTOXIC;MESH:(15576);PUBCHEM:(23617555 15576);DSSTox:(DTXSID50169055);PUBMED 137506324550 610.720 57 0.953 731118268718172842 731117539907466374 127 +1 1 0.160 0.269 -218.226 1.000 1.000 104.216 C17H32N4O4 [M + H]+ C17H33N4O4+ NLZVTPYXYXMCIP InChI=1S/C17H32N4O4/c1-3-11(2)14(19)16(23)21-10-6-8-13(21)15(22)20-12(17(24)25)7-4-5-9-18/h11-14H,3-10,18-19H2,1-2H3,(H,20,22)(H,24,25) 6-amino-2-{[1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]formamido}hexanoic acid CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O)N -0.063 53491908;18221875 COCONUT:(CNP0346666);CHEBI:(158710);SUPERNATURAL:(SN0249167);PUBCHEM:(53491908 18221875);GNPS:(CCMSLIB00003138699 CCMSLIB00003138619) 3149858 357.250 57 0.954 731118272421743335 731117540490474678 139 +1 1 0.035 0.035 -161.442 0.950 0.972 44.987 C9H15N3O2 [M + K]+ C9H15KN3O2+ GKAJYKYACVLMOV InChI=1S/C9H15N3O2/c1-7(2)12-6-8(4-11-12)10-5-9(13)14-3/h4,6-7,10H,5H2,1-3H3 Methyl 2-[(1-propan-2-ylpyrazol-4-yl)amino]acetate CC(C)N1C=C(C=N1)NCC(=O)OC 0.800 154881983 PUBCHEM:(154881983) 2 236.080 57 0.954 731118272539183858 731117540532417722 140 +1 1 0.123 0.123 -125.065 1.000 1.000 135.497 C11H23NO6 [M + H]+ C11H24NO6+ KINPKWJANBSVAY InChI=1S/C11H23NO6/c1-3-6(16-2)5-17-11-8(12)10(15)9(14)7(4-13)18-11/h6-11,13-15H,3-5,12H2,1-2H3 (3S,4R,6R)-5-amino-2-(hydroxymethyl)-6-(2-methoxybutoxy)oxane-3,4-diol CCC(COC1C(C(C(C(O1)CO)O)O)N)OC -1.500 157382208;157382209;157382210;157382211 PUBCHEM:(157382208 157382209 157382210 157382211) 2 266.160 58 0.960 731118273101220617 731117540607915198 141 +1 1 0.599 0.613 -28.994 1.000 0.992 23.043 C12H22O11 [M + Na]+ C12H22NaO11+ CZMRCDWAGMRECN InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 Sucrose C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O -4.408 42552636;42552748;95479526;118855898;118856097;101190003;101414858;101433504;102602453;58798222;124897586;124897589;124897590;124905301;9798109;9907067;157738396;157738398;53301851;53384916;94008900;94011385;94011386;146527436;87786366;15560349;15560351;15560355;15560360;15560361;15560364;50990598;16071271;23304668;16217536;16219991;51404248;51404249;51404250;51404251;163507143;163507144;163507145;163507146;53748486;53748487;53748488;53748489;53748490;53748491;53748492;129705146;129729514;22827006;69501288;22886035;69860867;58307999;7566553;7566558;7566987;7566990;137145974;124099437;102041674;102041675;102041676;102217474;102425861;162701524;95566337;162938326;162938327;162938328;136212896;6326101;59059877;59103604;59105062;97052224;59378726;156514436;66788661;156614224;156614225;156614231;156614239;156614241;156614251;156616667;156616668;156619127;89770229;16663020;89989618;56628400;56845955;70899489;91692850;3036169;91846522;91850964;91857064;10215500;69175355;69497010;641624;641681;99957894;60078499;60078646;60109619;129316839;29987096;29987099;165412853;165412854;165412855;165412856;89355142;90945623;71752269;93091914;93286457;123532914;131801521;131801522;158027103;68152165;68233016;68243417;68255877;68321398;139025105;139025265;45040429;70087999;98092727;98092728;92854535;59664699;10903976;1115;5988;193385;196128;448244;46782954;46936484;93532320;93532321;91242203;117783796;133568280;133611801;133687166;49766505;164721228;18649154;71024598;71024603;71026769;71078848;71122057;71160516;71171065;71295147;57181456;71306938;71309926;71310301;57193742;44120115;71469257;57358095;57702372;57997981;68519390;99134536;24892744;68984672;68986737 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000258 HMDB0246276);MiMeDB:(MMDBc0000508 MMDBc0054362);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(53748491 3036169 5988 57345277 53748487 1115);SUPERNATURAL:(SN0059805);HSDB:(57-50-1);MESH:(5988 193385 196128 3036169 7566553);FooDB:(FDB001131 FDB003715 FDB021085);PUBCHEM:(42552636 42552748 95479526 118855898 118856097 101190003 101414858 101433504 102602453 58798222 124897586 124897589 124897590 124905301 9798109 9907067 157738396 157738398 53301851 53384916 94008900 94011385 94011386 146527436 87786366 15560349 15560351 15560355 15560360 15560361 15560364 50990598 16071271 23304668 16217536 16219991 51404248 51404249 51404250 51404251 163507143 163507144 163507145 163507146 53748486 53748487 53748488 53748489 53748490 53748491 53748492 129705146 129729514 22827006 69501288 22886035 69860867 58307999 7566553 7566558 7566987 7566990 137145974 124099437 102041674 102041675 102041676 102217474 102425861 162701524 95566337 162938326 162938327 162938328 136212896 6326101 59059877 59103604 59105062 97052224 59378726 156514436 66788661 156614224 156614225 156614231 156614239 156614241 156614251 156616667 156616668 156619127 89770229 16663020 89989618 56628400 56845955 70899489 91692850 3036169 91846522 91850964 91857064 10215500 69175355 69497010 641624 641681 99957894 60078499 60078646 60109619 129316839 29987096 29987099 165412853 165412854 165412855 165412856 89355142 90945623 71752269 93091914 93286457 123532914 131801521 131801522 158027103 68152165 68233016 68243417 68255877 68321398 139025105 139025265 45040429 70087999 98092727 98092728 92854535 59664699 10903976 1115 5988 193385 196128 448244 46782954 46936484 93532320 93532321 91242203 117783796 133568280 133611801 133687166 49766505 164721228 18649154 71024598 71024603 71026769 71078848 71122057 71160516 71171065 71295147 57181456 71306938 71309926 71310301 57193742 44120115 71469257 57358095 57702372 57997981 68519390 99134536 24892744 68984672 68986737);GNPS:(CCMSLIB00003139675 CCMSLIB00000479739);COCONUT:(CNP0208561);NORMAN:(NS00014135);METACYC:(CPD0-2682 CPD-10684 SUCROSE);PLANTCYC:(SUCROSE);CHEBI:(51833 65313 17992 193884 18260 172954);KEGG:(C00089 C18068 C04219);DSSTox:(DTXSID2021288 DTXSID20859012 DTXSID501278718);LOTUS:(Q104972893 Q104972894 Q4027534 Q103818207);YMDB:(YMDB00906);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CZMRCDWAGMRECN-UHFFFAOYSA-N) 139577465726 365.106 59 0.977 731118274896382774 731117540649858242 142 +1 1 0.186 0.186 -204.457 0.755 0.333 57.518 C12H21N3O6 [M - H2O + H]+ C12H20N3O5+ WFENBJPLZMPVAX InChI=1S/C12H21N3O6/c1-6(2)10(13)11(19)14-5-8(16)15-7(12(20)21)3-4-9(17)18/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21) 2-[[2-[(2-Amino-3-methylbutanoyl)amino]acetyl]amino]pentanedioic acid CC(C)C(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)N -3.500 82963792;82963797;18232353 CHEBI:(166199);PUBCHEM:(82963792 82963797 18232353) 34 286.140 59 0.983 731118275085126466 731117540691801286 143 +1 1 0.302 0.302 -710.261 0.885 0.883 24.951 C37H34N2O10 [M + K]+ C37H34KN2O10+ LHFPVJAZLQQAII InChI=1S/C37H34N2O10/c1-19-11-21-12-23(46-2)13-28(31(21)33(42)30(19)27(40)16-39-15-20-7-3-4-9-25(20)36(39)45)48-37-35(44)34(43)32(41)29(49-37)18-47-17-22-14-38-26-10-6-5-8-24(22)26/h3-14,29,32,34-35,37,41,43-44H,15-18H2,1-2H3/p+1 3-({[3,4,5-trihydroxy-6-({8-hydroxy-3-methoxy-6-methyl-7-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]naphthalen-1-yl}oxy)oxan-2-yl]methoxy}methyl)-7aH-indol-7a-ylium CC1=CC2=CC(=CC(=C2C(=C1C(=O)CN3CC4=CC=CC=C4C3=O)O)OC5C(C(C(C(O5)COCC6=C7[CH+]C=CC=C7N=C6)O)O)O)OC 2.400 163079689;163079690;163079691 COCONUT:(CNP0385020);PUBCHEM:(163079689 163079690 163079691) 2097154 705.186 59 0.983 731118287328300111 731117540754715850 144 +1 1 0.189 0.189 -129.290 1.000 1.000 169.634 C12H21N3O6 [M + H]+ C12H22N3O6+ JHALWMSZGCVVEM InChI=1S/C12H21N3O6/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21/h1-9H2,(H,16,17)(H,18,19)(H,20,21) C1CN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O -7.900 21607468;102048142;124326 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0451355);HMDB:(HMDB0255756);BloodExposome:(124326);SUPERNATURAL:(SN0165291);MESH:(124326);PUBCHEM:(21607468 102048142 124326);DSSTox:(DTXSID60205034);PUBMED:(null) 137463070798 304.151 59 0.986 731118291958811809 731117540863767762 146 +1 1 0.718 0.718 -90.405 1.000 1.000 94.724 C11H21NO6 [M + H]+ C11H22NO6+ INBGSADISQIRDT InChI=1S/C11H21NO6/c1-6(2)12-3-4-17-11-10(16)9(15)8(14)7(5-13)18-11/h7-16H,1,3-5H2,2H3 2-(Hydroxymethyl)-6-[2-(prop-1-en-2-ylamino)ethoxy]oxane-3,4,5-triol CC(=C)NCCOC1C(C(C(C(O1)CO)O)O)O -1.100 118402135 PUBCHEM:(118402135) 2 264.144 59 0.987 731118276964174722 731117540914099414 147 +1 1 0.607 0.607 -24.836 0.993 0.621 35.726 C24H42O21 [M + Na]+ C24H42NaO21+ UQZIYBXSHAGNOE InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2 Stachyose C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O -7.976 4287569;124934465;124934466;124934467;124934468;162477425;154497516;102481559;162899371;162899372;162899373;156619631;91858274;91860579;91862556;91455;439531;46878592;12359057;164576098;71217108;73759665;132990894 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0003553);MiMeDB:(MMDBc0000247);BloodExposome:(439531 24981346 2724335 129640159 4287569 91455);SUPERNATURAL:(SN0377830);MESH:(91455 439531 4287569);FooDB:(FDB012320);PUBCHEM:(4287569 124934465 124934466 124934467 124934468 162477425 154497516 102481559 162899371 162899372 162899373 156619631 91858274 91860579 91862556 91455 439531 46878592 12359057 164576098 71217108 73759665 132990894);GNPS:(CCMSLIB00003138778 CCMSLIB00000578292);COCONUT:(CNP0167209);NORMAN:(NS00042780);METACYC:(CPD-170);PLANTCYC:(CPD-170);CHEBI:(183019 17164 60167);KEGG:(C01613);DSSTox:(DTXSID30889345);LOTUS:(Q115784689 Q105277573 Q283435 Q104253409);PUBCHEMANNOTATIONDRUG;PUBMED;KNAPSACK:(UQZIYBXSHAGNOE-UHFFFAOYSA-N) 139376073086 689.212 59 0.987 731118292478905515 731117540960236762 148 +1 1 -Infinity -Infinity -241.363 0.982 0.990 30.499 C33H50O22 [M + H]+ C33H51O22+ DLDILQCUOIJSBB InChI=1S/C33H50O22/c1-13(34)47-24-20(54-32(43-8)29(51-17(5)38)27(24)49-15(3)36)11-45-10-19-22(40)26(23(41)31(42-7)53-19)46-12-21-25(48-14(2)35)28(50-16(4)37)30(52-18(6)39)33(44-9)55-21/h19-33,40-41H,10-12H2,1-9H3 Methyl 3-O,6-O-bis[1-O-methyl-2-O,3-O,4-O-triacetyl-6-deoxy-beta-D-glucopyranose-6-yl]-alpha-D-mannopyranoside CC(=O)OC1C(OC(C(C1OC(=O)C)OC(=O)C)OC)COCC2C(C(C(C(O2)OC)O)OCC3C(C(C(C(O3)OC)OC(=O)C)OC(=O)C)OC(=O)C)O -2.400 102279662 PUBCHEM:(102279662) 2 799.284 59 0.991 731118293544258765 731117541128008930 150 +1 1 0.272 0.496 -53.400 1.000 0.344 61.173 C11H20O9 [M + K]+ C11H20KO9+ KWFDSDDLLRJHRC InChI=1S/C11H20O9/c12-1-5-8(15)9(16)10(17)11(19-5)20-6-3-18-2-4(13)7(6)14/h4-17H,1-3H2 (2S,3R,4S,5R,6R)-2-[(3S,4S,5R)-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol C1C(C(C(CO1)OC2C(C(C(C(O2)CO)O)O)O)O)O -3.600 5289603;5289606;129098284 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5289603 5289606 129098284) 16777218 335.075 60 0.994 731118591759275817 731117541174146278 152 +1 2 0.023 0.023 -362.434 0.021 0.040 103.108 C14H19FN4O3S [M + K]+ C14H19FKN4O3S+ JTGUHWCFOQCRKI InChI=1S/C14H19FN4O3S/c1-5-19-13(16-17-14(19)22-4)10(3)18-23(20,21)12-8-9(2)6-7-11(12)15/h6-8,10,18H,5H2,1-4H3 N-[(1R)-1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)ethyl]-2-fluoro-5-methylbenzenesulfonamide CCN1C(=NN=C1OC)C(C)NS(=O)(=O)C2=C(C=CC(=C2)C)F 1.400 57699212 PUBCHEM:(57699212) 2 381.080 60 0.997 731118285252119573 731117541237060842 153 +1 1 0.300 0.300 -251.594 1.000 1.000 55.484 C11H15NO5 [M + H]+ C11H16NO5+ NRFHBPVFQRMOPF InChI=1S/C11H15NO5/c12-6-3-1-2-4-7(6)16-11-10(15)9(14)8(5-13)17-11/h1-4,8-11,13-15H,5,12H2 (2R,3R,4R,5R)-2-(2-aminophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol C1=CC=C(C(=C1)N)OC2C(C(C(O2)CO)O)O -0.488 67699978;117690099;68735563;68736090;68737197 PUBCHEM:(67699978 117690099 68735563 68736090 68737197) 2 242.103 60 0.997 731118276465052521 731117541287392494 154 +1 1 0.739 0.739 -70.404 1.000 1.000 70.694 C8H18N4O2 [M + H]+ C8H19N4O2+ YDGMGEXADBMOMJ InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14) 2-amino-5-(N',N'-dimethylcarbamimidamido)pentanoic acid CN(C)C(=NCCCC(C(=O)O)N)N -3.600 17753937;101417666;101478613;20849131;121487907;501;123831;49849796;164937522;57932287 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0001539 HMDB0244994);MiMeDB:(MMDBc0000571);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(123831 501);SUPERNATURAL:(SN0447204);MESH:(501 123831);FooDB:(FDB000508);PUBCHEM:(17753937 101417666 101478613 20849131 121487907 501 123831 49849796 164937522 57932287);COCONUT:(CNP0258830);NORMAN:(NS00068530);METACYC:(SMA-0000244 SMA-0000612 SMA-0000651);CHEBI:(17929 181449);KEGG:(C03626);DSSTox:(DTXSID10678719 DTXSID401017725 DTXSID40585129 DTXSID60860788 DTXSID901017449);LOTUS:(Q752685 Q115951870);YMDB:(YMDB01554);PUBCHEMANNOTATIONDRUG;PUBMED 139443112302 203.151 60 0.997 731118276561521524 731117541346112754 155 +1 1 0.321 0.423 -115.035 1.000 0.987 90.557 C12H21NO8 [M + H]+ C12H22NO8+ CJLLTAYEXMJOMZ InChI=1S/C12H21NO8/c14-3-5-1-13-2-6(16)11(5)21-12-10(19)9(18)8(17)7(4-15)20-12/h1,5-12,14-19H,2-4H2 (2R,3R,4S,5S,6R)-2-[[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1C(C(C(C=N1)CO)OC2C(C(C(C(O2)CO)O)O)O)O -4.100 53338885 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(53338885) 16777218 308.135 60 0.998 731118278943886254 731117541396444406 156 +1 2 0.752 0.752 -99.069 0.050 0.333 261.881 C10H18N2O8 [M - H2O + H]+ C10H17N2O7+ RDVZONQWDDILKB InChI=1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19) 2-amino-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}propanoic acid C(C1C(C(C(C(O1)NC(=O)CC(C(=O)O)N)O)O)O)O -5.700 5199635;5254760;124351426;132274809;440002;18664940 COCONUT:(CNP0315667);CHEBI:(7292);KEGG:(C03411);PUBCHEM:(5199635 5254760 124351426 132274809 440002 18664940) 2097442 277.104 60 0.999 731118305229589820 731117541438387450 157 +1 1 0.093 0.093 -358.107 0.092 0.047 12.167 C28H27NO8 [M + K]+ C28H27KNO8+ KFBKUSUFGSUNCE InChI=1S/C28H27NO8/c1-17(30)29-24-25(32)26-23(16-34-27(37-26)22-12-7-15-33-22)36-28(24)35-21-11-6-5-10-19(21)13-14-20(31)18-8-3-2-4-9-18/h2-15,23-28,32H,16H2,1H3,(H,29,30) N-[2-(furan-2-yl)-8-hydroxy-6-[2-(3-oxo-3-phenylprop-1-en-1-yl)phenoxy]-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide CC(=O)NC1C(C2C(COC(O2)C3=CC=CO3)OC1OC4=CC=CC=C4C=CC(=O)C5=CC=CC=C5)O 2.600 95374733;95374734;163084084;163084085;16409371;73257294;71963896;18888068 COCONUT:(CNP0393734);SUPERNATURAL:(SN0183892);PUBCHEM:(95374733 95374734 163084084 163084085 16409371 73257294 71963896 18888068) 3145730 544.137 60 0.999 731118313941159416 731117541551633662 158 +1 1 0.547 0.547 -112.776 1.000 1.000 73.946 C12H17NO6 [M + H]+ C12H18NO6+ LWBIIACCGLWTMU InChI=1S/C12H17NO6/c14-5-8-9(15)10(16)11(17)12(19-8)18-6-7-2-1-3-13-4-7/h1-4,8-12,14-17H,5-6H2 2-(hydroxymethyl)-6-[(pyridin-3-yl)methoxy]oxane-3,4,5-triol C1=CC(=CN=C1)COC2C(C(C(C(O2)CO)O)O)O -1.330 101108069;155890073 COCONUT:(CNP0245884);SUPERNATURAL:(SN0216975);PUBCHEM:(101108069 155890073);DSSTox:(DTXSID201286990);LOTUS:(Q104402312) 137710534658 272.113 60 1.001 731118278205688739 731117541597771010 160 +1 2 0.322 0.322 -119.311 0.027 0.333 259.886 C8H14N2O5S [M - H2O + H]+ C8H13N2O4S+ RITKHVBHSGLULN InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15) Gammaglucys C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N -3.800 23615402;7059430;89927773;88449105;152748223;13922647;11402445;842;123938;138401401 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0001049 HMDB0303807);MiMeDB:(MMDBc0029535);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(123938);SUPERNATURAL:(SN0326511);MESH:(123938);FooDB:(FDB003603 FDB021724);PUBCHEM:(23615402 7059430 89927773 88449105 152748223 13922647 11402445 842 123938 138401401);GNPS:(CCMSLIB00003140233);COCONUT:(CNP0201590);NORMAN:(NS00014839);METACYC:(L-GAMMA-GLUTAMYLCYSTEINE SMA-0000242);PLANTCYC:(L-GAMMA-GLUTAMYLCYSTEINE);CHEBI:(17515 58173 181725);KEGG:(C00669);DSSTox:(DTXSID00988273 DTXSID90212978);LOTUS:(Q288236 Q111734823);YMDB:(YMDB00252);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RITKHVBHSGLULN-UHFFFAOYSA-N) 139443247486 233.059 60 1.001 731118281854733253 731117541639714054 161 +1 1 0.271 0.271 -113.883 0.908 0.500 260.959 C10H18N2O8 [M + H]+ C10H19N2O8+ RDVZONQWDDILKB InChI=1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19) 2-amino-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}propanoic acid C(C1C(C(C(C(O1)NC(=O)CC(C(=O)O)N)O)O)O)O -5.700 5199635;5254760;124351426;132274809;440002;18664940 COCONUT:(CNP0315667);CHEBI:(7292);KEGG:(C03411);PUBCHEM:(5199635 5254760 124351426 132274809 440002 18664940) 2097442 295.114 60 1.001 731118321352494714 731117541694240010 162 +1 1 0.030 0.030 -190.711 0.994 0.994 53.016 C11H18ClN3O2 [M + H]+ C11H19ClN3O2+ QXADRXVNGQQFIJ InChI=1S/C11H18ClN3O2/c1-3-4-9-17-14-6-8-15(7-5-13-2)11-16-10-12/h1,13-14H,5-8,10-11H2,2H3 N'-[2-(buta-1,3-diynoxyamino)ethyl]-N'-(chloromethoxymethyl)-N-methylethane-1,2-diamine CNCCN(CCNOC#CC#C)COCCl 1.100 89520833 PUBCHEM:(89520833) 2 260.115 60 1.002 731118283108830188 731117541740377358 163 +1 1 0.755 0.755 -20.817 1.000 1.000 76.542 C8H20NO6P [M]+ C8H21NO6P+ SUHOQUVVVLNYQR InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1 2-[2,3-bis(16O)(oxidanyl)propoxy-(16O)oxidanyl(31P)(31P)(16O)(31P)(16O)(16O)(31P)(16O)(16O)(16O)phosphoryl]oxyethyl-tri((112C)methyl)(14N)azanium C[N+](C)(C)CCOP(=O)(O)OCC(CO)O -2.300 145051662;58381695;136212910;136212911;126551289;140771663;657272;123809630;11184607;11184608;59514924;823;11234;71920;71921;439285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000086 HMDB0252858);MiMeDB:(MMDBc0000494 MMDBc0032168);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(71921 657272 71920 11234 823 439285);SUPERNATURAL:(SN0355528);MESH:(11234 657272);FooDB:(FDB021802 FDB030952);PUBCHEM:(145051662 58381695 136212910 136212911 126551289 140771663 657272 123809630 11184607 11184608 59514924 823 11234 71920 71921 439285);NORMAN:(NS00068578);METACYC:(L-1-GLYCERO-PHOSPHORYLCHOLINE);PLANTCYC:(L-1-GLYCERO-PHOSPHORYLCHOLINE);CHEBI:(135063 55397 16870);KEGG:(C00670);DSSTox:(DTXSID40862200 DTXSID70951010);LOTUS:(Q27458810 Q60476027 Q28529699);YMDB:(YMDB00309 YMDB00694);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 139575363950 258.110 60 1.002 731118277496851352 731117541786514706 164 +1 1 0.253 0.253 -87.624 0.938 0.500 245.780 C8H14N2O5S [M + H]+ C8H15N2O5S+ LTLAVGFORJLOET InChI=1S/C8H14N2O5S/c1-4(11)10-6(8(14)15)3-16-2-5(9)7(12)13/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15) (2R)-3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-aminopropanoic acid CC(=O)NC(CSCC(C(=O)O)N)C(=O)O -3.800 140674837 PUBCHEM:(140674837) 2 251.070 60 1.002 731118285872876575 731117541841040662 165 +1 1 0.178 0.190 -116.820 0.527 0.333 191.852 C10H14N2O6 [M + H]+ C10H15N2O6+ DWRXFEITVBNRMK InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17) Ribothymidine CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O -1.911 118855897;154953536;9903261;6566029;6618663;53783206;53783207;129687052;134694832;7078333;7282395;7282396;144735100;6473775;100949618;29933584;165413020;131854196;121487430;1715220;1780322;139024626;70019486;10611337;10801292;13020162;13020163;13020164;65049;249989;445408;46782360;46874472;46877118;133688784;11807505;18658621;90470943;90472729;57057957;71308982;57200172;44307661;57809646;68661229 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000884 HMDB0248554);MiMeDB:(MMDBc0000555);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(57057957 65049 445408 46874472);SUPERNATURAL:(SN0077546);MESH:(65049 249989 445408 46874472);FooDB:(FDB022298);PUBCHEM:(118855897 154953536 9903261 6566029 6618663 53783206 53783207 129687052 134694832 7078333 7282395 7282396 144735100 6473775 100949618 29933584 165413020 131854196 121487430 1715220 1780322 139024626 70019486 10611337 10801292 13020162 13020163 13020164 65049 249989 445408 46782360 46874472 46877118 133688784 11807505 18658621 90470943 90472729 57057957 71308982 57200172 44307661 57809646 68661229);COCONUT:(CNP0135163);NORMAN:(NS00024786 NS00080473);METACYC:(CPD-15123);CHEBI:(80699 30821 45996);KEGG:(C16744);DSSTox:(DTXSID201194189 DTXSID20163348 DTXSID20676044 DTXSID80473233);LOTUS:(Q27149733 Q425078);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139443046766 259.093 60 1.002 731118286980172848 731117541887178010 166 +1 1 0.546 0.546 -134.683 1.000 1.000 129.293 C9H15N3O6 [M + H]+ C9H16N3O6+ IIFDPDVJAHQFSR InChI=1S/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18) (2S)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)N)N -5.300 7019990;7019991;133126371;61160964;18218179 HMDB:(HMDB0028730);CHEBI:(73824);SUPERNATURAL:(SN0146342);FooDB:(FDB111787);PUBCHEM:(7019990 7019991 133126371 61160964 18218179) 537919530 262.104 60 1.003 731118301345664262 731117541941703966 167 +1 1 0.038 0.038 -171.794 1.000 1.000 165.856 C12H20N2O7 [M + H]+ C12H21N2O7+ BSGWCSGMXAVYRT InChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21) 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid CC(C)CC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O 0.200 92460914;88542905;11722553;24868318 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(11722553);MESH:(11722553);PUBCHEM:(92460914 88542905 11722553 24868318);DSSTox:(DTXSID60471136);PUBMED:(null) 137459925062 305.135 60 1.004 731118311542017453 731117541992035618 168 +1 1 0.264 0.385 -26.411 0.999 0.981 49.487 C18H32O16 [M + K]+ C18H32KO16+ LNRUEZIDUKQGRH InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2 Umbelliferose C(C1C(C(C(C(O1)OC2C(C(C(OC2OC3(C(C(C(O3)CO)O)O)CO)CO)O)O)O)O)O)O -6.192 101131698;101387111;101493517;4479106;163055374;163055375;163055376;5461157;139587107;91846128;68113588;70018694;441433;71366992;24744429 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0341040);HMDB:(HMDB0033748);CHEBI:(9859);SUPERNATURAL:(SN0210534);KEGG:(C08251);FooDB:(FDB011880);PUBCHEM:(101131698 101387111 101493517 4479106 163055374 163055375 163055376 5461157 139587107 91846128 68113588 70018694 441433 71366992 24744429);DSSTox:(DTXSID50969855);LOTUS:(Q105154453 Q77521569 Q105154452 Q2478067);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(LNRUEZIDUKQGRH-UHFFFAOYSA-N) 138297737530 543.133 60 1.005 731118309801381281 731117542105281834 170 +1 1 0.453 0.453 -63.144 1.000 0.333 92.171 C18H30O15 [M + H]+ C18H31O15+ VPMAFOPPEUEPNR InChI=1S/C18H30O15/c19-1-4-7(21)9(23)10(24)17(30-4)32-13-6-3-28-15(13)12(26)18(31-6)33-14-8(22)5(2-20)29-16(27)11(14)25/h4-27H,1-3H2 Agarotriose C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3O)O)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O -5.300 91850182;91850611;54758621 PUBCHEMANNOTATIONBIO;METACYC:(CPD-13432);PUBCHEM:(91850182 91850611 54758621);PUBCHEMANNOTATIONDRUG 50333698 487.166 61 1.009 731118305791626572 731117542222722354 172 +1 1 0.175 0.175 -195.183 0.998 0.962 223.151 C10H16N2O9 [M + H]+ C10H17N2O9+ WNFOGMLYWUZOJT InChI=1S/C10H16N2O9/c1-4(14)11-9(20,3-13)10(21,12-5(2)15)7(17)6(16)8(18)19/h3,6-7,16-17,20-21H,1-2H3,(H,11,14)(H,12,15)(H,18,19) (2S,3R,4S,5S)-4,5-diacetamido-2,3,4,5-tetrahydroxy-6-oxohexanoic acid CC(=O)NC(C=O)(C(C(C(C(=O)O)O)O)(NC(=O)C)O)O -4.700 54439701 PUBCHEM:(54439701) 2 309.094 61 1.009 731118307435793803 731117542268859702 173 +1 1 0.051 0.051 -471.464 0.597 0.666 47.637 C29H22N4O3 [M + H]+ C29H23N4O3+ AVODYXDBANZOLF InChI=1S/C29H22N4O3/c1-18-11-19(2)13-23(12-18)33-28(35)25(27(34)31-29(33)36)14-22-17-32(26-10-6-5-9-24(22)26)16-21-8-4-3-7-20(21)15-30/h3-14,17H,16H2,1-2H3,(H,31,34,36) 2-[(3-{(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)methyl]benzonitrile CC1=CC(=CC(=C1)N2C(=O)C(=CC3=CN(C4=CC=CC=C43)CC5=CC=CC=C5C#N)C(=O)NC2=O)C 4.800 6535174;5134262 SUPERNATURAL:(SN0016542);PUBCHEM:(6535174 5134262) 1048578 475.178 61 1.011 731118284694277123 731117542327579962 174 +1 2 -Infinity -Infinity -391.220 0.123 0.126 62.109 C24H31N9O12 [M + H]+ C24H32N9O12+ DAZHCZPWEPWZFY InChI=1S/C24H31N9O12/c25-12(3-17(34)35)20(40)30-14(4-18(36)37)22(42)32-15(5-19(38)39)23(43)31-13(1-10-6-26-8-28-10)21(41)33-16(24(44)45)2-11-7-27-9-29-11/h6-9,12-16H,1-5,25H2,(H,26,28)(H,27,29)(H,30,40)(H,31,43)(H,32,42)(H,33,41)(H,34,35)(H,36,37)(H,38,39)(H,44,45) H-Asp-Asp-Asp-His-His-OH C1=C(NC=N1)CC(C(=O)NC(CC2=CN=CN2)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)N -7.100 52950561 PUBCHEM:(52950561) 2 638.215 61 1.011 731118291363220618 731117542377911614 175 +1 1 -Infinity -Infinity -318.122 1.000 1.000 52.262 C23H41NO20 [M + H]+ C23H42NO20+ RQMBZKSHJGRGJN InChI=1S/C23H41NO20/c25-2-8(31)14(35)20-13(24-12(34)6-29)7(30)1-23(44-20,22(39)40)43-19(10(33)4-27)18(9(32)3-26)42-21-17(38)16(37)15(36)11(5-28)41-21/h7-11,13-21,25-33,35-38H,1-6H2,(H,24,34)(H,39,40) (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(2S,3R,4S,5R)-1,2,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid C1C(C(C(OC1(C(=O)O)OC(C(CO)O)C(C(CO)O)OC2C(C(C(C(O2)CO)O)O)O)C(C(CO)O)O)NC(=O)CO)O -8.300 91848039 PUBCHEM:(91848039) 2 652.230 61 1.013 731118293577813207 731117542428243266 176 +1 1 0.390 0.390 -84.753 0.799 0.451 130.335 C18H33NO16 [M + H]+ C18H34NO16+ FRPXXGCBQYUWFI InChI=1S/C18H33NO16/c19-35-18-13(29)10(26)15(6(3-22)32-18)34-17-12(28)9(25)14(5(2-21)31-17)33-16-11(27)8(24)7(23)4(1-20)30-16/h4-18,20-29H,1-3,19H2 O-[4-O-[4-O-(alpha-D-Galactopyranosyl)-beta-D-galactopyranosyl]-alpha-D-glucopyranosyl]hydroxylamine C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)ON)CO)CO)O)O)O)O -6.500 122227673 PUBCHEM:(122227673) 2 520.188 61 1.015 731118335663460102 731117542516323658 178 +1 2 0.750 0.750 -240.478 0.202 0.208 85.060 C19H37N5O12 [M + Na]+ C19H37N5NaO12+ PRWQRPNQDIKFBR InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31) 6''-O-Carbamoylkanamycin A C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)COC(=O)N)O)N)O)N -7.500 71464585;71464624 METACYC:(CPD-15425);CHEBI:(73683 73675);KEGG:(C20699);PUBCHEM:(71464585 71464624);PUBCHEMANNOTATIONDRUG 33556770 550.235 61 1.016 731118313106492894 731117542558266702 179 +1 1 0.481 0.481 -287.108 0.977 0.970 44.014 C28H44NO9P [M + K]+ C28H44KNO9P+ FZUFCKYWYUGORZ InChI=1S/C28H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h3-4,6-7,9-10,12-13,15-16,18-19,25-26,30H,2,5,8,11,14,17,20-24,29H2,1H3,(H,32,33)(H,34,35) 2-amino-3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O 1.100 52926281;138157662 BloodExposome:(52926281);CHEBI:(169493);LIPIDMAPS:(LMGP03050013);PUBCHEM:(52926281 138157662) 2151677986 608.241 61 1.016 731118333935406831 731117542650541398 181 +1 3 0.049 0.049 -653.001 0.051 0.418 36.577 C21H27N7O6S [M + Na]+ C21H27N7NaO6S+ FTTVFXSMHOJZPZ InChI=1S/C21H27N7O6S/c1-22-10-4-3-9-11-16(35-18(9)24-10)17(26-21(23-2)25-11)27-5-7-28(8-6-27)19-14(31)12(29)13(30)15(34-19)20(32)33/h3-4,12-15,19,29-31H,5-8H2,1-2H3,(H,22,24)(H,32,33)(H,23,25,26) 4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine CNC1=NC2=C(C=C1)C3=C(S2)C(=NC(=N3)NC)N4CCN(CC4)C5C(C(C(C(O5)C(=O)O)O)O)O -1.300 134693806 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134693806) 16777218 528.162 61 1.016 731118358509834212 731117542608598354 180 +1 1 0.298 0.447 -24.427 1.000 1.000 96.056 C18H32O16 [M + H]+ C18H33O16+ FYGDTMLNYKFZSV InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 Maltotriose C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -6.900 118550308;154831806;17751024;17757258;17757269;101175301;134335922;21572948;21604866;21604867;21609383;124507581;124507582;124916943;124916944;124916945;124916946;67743883;67794901;162302775;162460220;9806130;9892338;6540298;9957787;159761615;53356679;53393462;5279515;5287808;5287993;135071120;163569712;163569713;129628059;129800685;134731360;134731361;124135630;95858539;95858540;95858636;95858637;95858638;95858639;162928433;162928434;162928435;162928436;162928437;162928438;162928439;162928440;162928441;162928442;162928443;162928444;162928445;59042890;59044716;59044717;66555919;66574985;156615253;156618954;156618955;156618956;156619058;156673285;145846085;89865708;89975803;140816059;126963613;140819884;140900260;92328336;92328337;92328338;92328339;70799396;91554298;56995238;91746257;91844988;91845234;91845253;91845514;91846576;91847066;91847156;91847324;91847482;91848156;91849462;91849865;91850180;91851431;91851520;91851567;91852430;91852634;91853128;91854300;91854746;91856172;91856590;91857662;91857738;91858793;91858865;91858899;91858986;91859316;91859589;91859622;91861871;91862050;91862563;91862669;91862754;91872894;91972059;46173706;12798138;123602024;132080006;132146058;121329602;131970982;68097576;158178159;11027541;166036456;153456186;153457804;45480593;98054128;98054129;10874809;10907271;871;62698;133474;192826;439262;439586;440950;448924;46783465;46936192;93535604;91290100;11762871;11979046;122484355;164984380;71011633;71261093;71299561;57265202;44229007;132939319;158905826 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0001262 HMDB0006857 HMDB0038852);MiMeDB:(MMDBc0000301 MMDBc0000317 MMDBc0000300);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(17751024 871 5287993 192826 439586 45480593 46173706 91746257 439262 5279515 126963613 133474 10874809 62698 440950);SUPERNATURAL:(SN0098722);MESH:(62698 133474 439262 439586 440950 448924 5279515 5287993 45480593 46173706 91746257 91972059);FooDB:(FDB003659 FDB012148 FDB018289 FDB018332 FDB018333 FDB018335 FDB018336 FDB021120);PUBCHEM:(118550308 154831806 17751024 17757258 17757269 101175301 134335922 21572948 21604866 21604867 21609383 124507581 124507582 124916943 124916944 124916945 124916946 67743883 67794901 162302775 162460220 9806130 9892338 6540298 9957787 159761615 53356679 53393462 5279515 5287808 5287993 135071120 163569712 163569713 129628059 129800685 134731360 134731361 124135630 95858539 95858540 95858636 95858637 95858638 95858639 162928433 162928434 162928435 162928436 162928437 162928438 162928439 162928440 162928441 162928442 162928443 162928444 162928445 59042890 59044716 59044717 66555919 66574985 156615253 156618954 156618955 156618956 156619058 156673285 145846085 89865708 89975803 140816059 126963613 140819884 140900260 92328336 92328337 92328338 92328339 70799396 91554298 56995238 91746257 91844988 91845234 91845253 91845514 91846576 91847066 91847156 91847324 91847482 91848156 91849462 91849865 91850180 91851431 91851520 91851567 91852430 91852634 91853128 91854300 91854746 91856172 91856590 91857662 91857738 91858793 91858865 91858899 91858986 91859316 91859589 91859622 91861871 91862050 91862563 91862669 91862754 91872894 91972059 46173706 12798138 123602024 132080006 132146058 121329602 131970982 68097576 158178159 11027541 166036456 153456186 153457804 45480593 98054128 98054129 10874809 10907271 871 62698 133474 192826 439262 439586 440950 448924 46783465 46936192 93535604 91290100 11762871 11979046 122484355 164984380 71011633 71261093 71299561 57265202 44229007 132939319 158905826);GNPS:(CCMSLIB00003136452 CCMSLIB00003139828);COCONUT:(CNP0198218);NORMAN:(NS00013554 NS00070374 NS00070416 NS00101182);METACYC:(CELLOTRIOSE CPD-22909 STRANGE-GROUP CPD-19199 MALTOTRIOSE);PLANTCYC:(MALTOTRIOSE);CHEBI:(155050 152269 3528 60948 147031 152867 155260 149361 154181 151703 153578 173277 62785 148907 152344 140999 147059 152167 153418 146054 155341 152788 153548 62776 146930 68485 145594 149222 147483 63141 62795 28793 154334 27931 151896 150147 151824 41753 3523 59481 41727 148331 146498 155645 151070 152881 148567 149416 40896);KEGG:(C01935 C01898 C01835 C00420 C06219 C17207);DSSTox:(DTXSID40859579 DTXSID601142928 DTXSID60584977 DTXSID801157137 DTXSID901147408 DTXSID901152023 DTXSID90858850);LOTUS:(Q27132182 Q249208 Q81986211 Q177570 Q27096269 Q74418020 Q105004459 Q26840894 Q105004461 Q105004462 Q105004457);YMDB:(YMDB01732);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 139577465198 505.177 61 1.016 731118290042014835 731117542705067354 182 +1 1 0.238 0.238 -264.523 1.000 1.000 54.213 C10H17N3O2S [M + H]+ C10H18N3O2S+ GVQNHIYBRMFCMS InChI=1S/C10H17N3O2S/c1-13(2,3)8(9(14)15)5-7-6-11-10(12-7)16-4/h6,8H,5H2,1-4H3,(H-,11,12,14,15)/p+1 S-Methyl-L-Ergothioneine C[N+](C)(C)C(CC1=CN=C(N1)SC)C(=O)O 0.900 162641539;162641540;10105842;10105843;139025367;139025368 COCONUT:(CNP0417174);CHEBI:(76620);SUPERNATURAL:(SN0116552);PUBCHEM:(162641539 162641540 10105842 10105843 139025367 139025368);LOTUS:(Q27105061 Q115966214) 271581218 244.112 61 1.016 731118291723930774 731117542751204702 183 +1 1 0.452 0.670 -22.412 1.000 1.000 42.846 C18H32O16 [M + Na]+ C18H32NaO16+ MUPFEKGTMRGPLJ InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2 Rafinose C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O -6.192 154716883;154828655;154831804;154831895;124579712;124708527;124904945;124904946;124904947;157472350;159675958;53393533;23424019;16401839;154496627;154497341;163701393;163788454;69647606;58213460;69993742;124040731;102329597;101924361;95858764;95858765;95858766;95858767;125027412;125027413;125027414;162974490;162974491;162974492;162974493;162974494;162974495;162974496;162974497;156514438;89770227;140564077;89988125;89989619;140941772;98590588;98590589;98590590;98590591;91846913;91848658;69043268;69043269;90834550;71751916;54092133;44655806;131632283;131882135;68220716;11005647;68361008;68366978;98047694;98047695;98047697;98047698;59762882;10542;117678;219993;439242;46906057;93535597;93952735;93952736;93952737;93952738;117617138;12310096;133548223;71024605;71024609;71078849;71217104;71217106;71229163;57242699;44293683;73995050;44420456;57621286;24745388;24802499 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003213 HMDB0034072);MiMeDB:(MMDBc0000229);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(46906057 439242 10542 2724100);SUPERNATURAL:(SN0235778);MESH:(439242);FooDB:(FDB000661 FDB012325);PUBCHEM:(154716883 154828655 154831804 154831895 124579712 124708527 124904945 124904946 124904947 157472350 159675958 53393533 23424019 16401839 154496627 154497341 163701393 163788454 69647606 58213460 69993742 124040731 102329597 101924361 95858764 95858765 95858766 95858767 125027412 125027413 125027414 162974490 162974491 162974492 162974493 162974494 162974495 162974496 162974497 156514438 89770227 140564077 89988125 89989619 140941772 98590588 98590589 98590590 98590591 91846913 91848658 69043268 69043269 90834550 71751916 54092133 44655806 131632283 131882135 68220716 11005647 68361008 68366978 98047694 98047695 98047697 98047698 59762882 10542 117678 219993 439242 46906057 93535597 93952735 93952736 93952737 93952738 117617138 12310096 133548223 71024605 71024609 71078849 71217104 71217106 71229163 57242699 44293683 73995050 44420456 57621286 24745388 24802499);COCONUT:(CNP0246211);NORMAN:(NS00004142 NS00084165);METACYC:(CPD-1099);PLANTCYC:(CPD-1099);CHEBI:(181444 189430 16634 188714 28782 60212);KEGG:(C00492 C08239);DSSTox:(DTXSID201035270 DTXSID401318513 DTXSID50859429 DTXSID8041111);LOTUS:(Q115784686 Q410005 Q105172612 Q110077266 Q3100866 Q105172615);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(MUPFEKGTMRGPLJ-UHFFFAOYSA-N) 139443177854 527.159 61 1.017 731118292692815039 731117542797342050 184 +1 1 -Infinity -Infinity -173.782 0.997 0.833 68.707 C15H29NO14 [M + H]+ C15H30NO14+ POFVONUXNPPAQR InChI=1S/C15H29NO14/c16-7(5-29-14(27,10(23)3-19)12(25)8(21)1-17)6-30-15(28,11(24)4-20)13(26)9(22)2-18/h1-2,7-13,19-28H,3-6,16H2 1,3-Bis-(d-mannos-4-yloxy)-2-propylamine C(C(C(C(C(C=O)O)O)(O)OCC(COC(C(CO)O)(C(C(C=O)O)O)O)N)O)O -8.400 129674202 PUBCHEM:(129674202) 2 448.167 61 1.019 731118338037436181 731117542843479398 185 +1 1 0.021 0.021 -171.334 0.909 0.510 90.960 C18H21N3O3 [M + H]+ C18H22N3O3+ XCZOCLOJACNTHD InChI=1S/C18H21N3O3/c22-16(10-1-2-10)19-13-7-14(20-17(23)11-3-4-11)9-15(8-13)21-18(24)12-5-6-12/h7-12H,1-6H2,(H,19,22)(H,20,23)(H,21,24) N-[3,5-bis(cyclopropanecarbonylamino)phenyl]cyclopropanecarboxamide C1CC1C(=O)NC2=CC(=CC(=C2)NC(=O)C3CC3)NC(=O)C4CC4 0.800 67222401 PUBCHEM:(67222401) 2 328.166 61 1.019 731118314020851198 731117542889616746 186 +1 1 0.197 0.197 -142.430 0.996 0.959 31.960 C24H43NO19 [M + H]+ C24H44NO19+ AWRBLYQENDDPSP InChI=1S/C24H43NO19/c1-5-9(25)10(29)15(34)22(38-5)42-19-7(3-27)40-24(16(35)12(19)31)44-20-8(4-28)41-23(17(36)13(20)32)43-18-6(2-26)39-21(37)14(33)11(18)30/h5-24,26-37H,2-4,25H2,1H3 Qui4N(a1-4)Glc(a1-4)Glc(a1-4)a-Glc CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)N -8.800 156616826 PUBCHEM:(156616826) 2 650.252 61 1.020 731118338846936877 731117542931559790 187 +1 1 -Infinity -Infinity -68.379 1.000 0.190 95.841 C20H36O18 [M + K]+ C20H36KO18+ QEZRFXUHVYVTBG InChI=1S/C20H36O18/c21-1-4(24)14-10(29)9(28)12(31)20(36-14)37-16-13(32)18(33)35-15(5(25)2-22)17(16)38-19-11(30)8(27)7(26)6(3-23)34-19/h4-33H,1-3H2 beta-D-Glc-(1->4)-[L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep C(C1C(C(C(C(O1)OC2C(C(C(OC2C(CO)O)O)O)OC3C(C(C(C(O3)C(CO)O)O)O)O)O)O)O)O -7.600 45480578 CHEBI:(59493);PUBCHEM:(45480578);PUBMED 98 603.154 61 1.021 731118297805671653 731117542973502834 188 +1 1 0.054 0.054 -271.873 1.000 0.835 93.587 C16H21NO9 [M + H]+ C16H22NO9+ CGQCCRQISHOSGC InChI=1S/C16H21NO9/c1-3-24-10-6-4-9(5-7-10)17(8(2)18)26-16-13(21)11(19)12(20)14(25-16)15(22)23/h4-7,11-14,16,19-21H,3H2,1-2H3,(H,22,23) N-Hydroxyphenacetin glucuronide CCOC1=CC=C(C=C1)N(C(=O)C)OC2C(C(C(C(O2)C(=O)O)O)O)O -0.200 53462936;53720012;172422 MESH:(172422);PUBCHEM:(53462936 53720012 172422);DSSTox:(DTXSID50990028);PUBMED:(null) 137438953542 372.130 61 1.022 731118305971981668 731117543015445878 189 +1 1 0.254 0.254 -66.893 1.000 0.902 84.240 C14H24O12 [M + K]+ C14H24KO12+ GYATTZBAFLRLML InChI=1S/C14H24O12/c1-4(16)23-3-6-8(18)10(20)12(22)14(25-6)26-13-11(21)9(19)7(17)5(2-15)24-13/h5-15,17-22H,2-3H2,1H3 [(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O -4.200 134335143;146556294;160980092;144763160;121422592;59514403;117783831;117792587 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134335143 146556294 160980092 144763160 121422592 59514403 117783831 117792587) 16777218 423.091 61 1.023 731118302780116241 731117543116109182 191 +1 1 0.603 0.578 -90.135 0.999 1.000 52.481 C12H17N5O6 [M + H]+ C12H18N5O6+ ZEGPMVJWAGPKJX InChI=1S/C12H17N5O6/c1-2-16-5-8(14-11(13)15-9(5)21)17(12(16)22)10-7(20)6(19)4(3-18)23-10/h4,6-7,10,18-20H,2-3H2,1H3,(H3,13,14,15,21) 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethyl-1H-purine-6,8-dione CCN1C2=C(N=C(NC2=O)N)N(C1=O)C3C(C(C(O3)CO)O)O -3.000 135412854;137093416;136076455;152634633 PUBCHEM:(135412854 137093416 136076455 152634633);PUBMED:(null) 66 328.126 61 1.023 731118312229883346 731117543074166138 190 +1 3 0.197 0.197 -292.010 0.058 0.105 57.216 C17H29F2N3O5 [M + K]+ C17H29F2KN3O5+ JJTQTIJGQBJRQX InChI=1S/C17H29F2N3O5/c1-8(2)6-12(22-15(24)10(5)20-9(3)4)16(25)21-11(7-13(18)19)14(23)17(26)27/h8-13,20H,6-7H2,1-5H3,(H,21,25)(H,22,24)(H,26,27) iPr-Ala-Leu-DL-Ala(CHF2)-carboxy CC(C)CC(C(=O)NC(CC(F)F)C(=O)C(=O)O)NC(=O)C(C)NC(C)C -0.100 20766350;59990506 PUBCHEM:(20766350 59990506) 2 432.172 61 1.023 731118316952669755 731117543229355398 193 +1 1 0.554 0.554 -225.467 0.999 1.000 108.205 C22H19F6N3O5 [M + K]+ C22H19F6KN3O5+ DXFRYGMDMHJRHR InChI=1S/C22H19F6N3O5/c1-32-19(14-9-15(21(23,24)25)11-16(10-14)22(26,27)28)30-36-12-13-5-3-4-6-17(13)18(29-33-2)20-31-35-8-7-34-20/h3-6,9-11H,7-8,12H2,1-2H3 methyl N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate COC(=NOCC1=CC=CC=C1C(=NOC)C2=NOCCO2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F 6.100 102473698;25023683;91347958 PUBCHEM:(102473698 25023683 91347958);PUBMED 66 558.089 61 1.023 731119379885779910 731117543183218050 192 +1 1 -Infinity -Infinity -367.426 0.992 0.998 57.775 C18H31F2N3O5 [M + K]+ C18H31F2KN3O5+ BWXXFJIBNYFCSL InChI=1S/C18H31F2N3O5/c1-8-11(6)13(16(26)28-7)21-15(25)12(9(2)3)22-23-17(27)18(19,20)14(24)10(4)5/h9-13,22H,8H2,1-7H3,(H,21,25)(H,23,27) Unk-DL-Val-Ile-OMe CCC(C)C(C(=O)OC)NC(=O)C(C(C)C)NNC(=O)C(C(=O)C(C)C)(F)F 3.300 89517205 PUBCHEM:(89517205) 2 446.188 61 1.023 731119384319159261 731117543325824398 195 +1 1 0.148 0.148 -350.837 0.435 0.430 65.536 C28H30N2O8 [M + H]+ C28H31N2O8+ FSTJAKFZRPEQRL InChI=1S/C28H30N2O8/c1-35-21-11-5-17(6-12-21)3-9-19-15-20(10-4-18-7-13-22(36-2)14-8-18)30-28(29-19)38-27-26(34)25(33)24(32)23(16-31)37-27/h3-15,23-27,31-34H,16H2,1-2H3 2-(beta-D-Glucopyranosyloxy)-4,6-bis[(E)-4-methoxystyryl]pyrimidine COC1=CC=C(C=C1)C=CC2=CC(=NC(=N2)OC3C(C(C(C(O3)CO)O)O)O)C=CC4=CC=C(C=C4)OC 2.900 71484894 PUBCHEM:(71484894) 2 523.207 61 1.024 731118300666187003 731117543367767442 196 +1 1 0.270 0.270 -147.426 1.000 0.996 85.914 C13H23NO8 [M + H]+ C13H24NO8+ OKRPKAIDTZSUEN InChI=1S/C13H23NO8/c1-4-9(16)14-6(2)20-7(3)21-13-12(19)11(18)10(17)8(5-15)22-13/h4,6-8,10-13,15,17-19H,1,5H2,2-3H3,(H,14,16) N-[1-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]prop-2-enamide CC(NC(=O)C=C)OC(C)OC1C(C(C(C(O1)CO)O)O)O -1.200 70266280 PUBCHEM:(70266280) 2 322.150 61 1.025 731118316252220959 731117543518762398 199 +1 1 -Infinity -Infinity -151.695 0.913 0.913 63.578 C13H21N3O6Si [M + K]+ C13H21KN3O6Si+ SLGCUJDQXIYEGB InChI=1S/C13H21N3O6Si/c1-4-7-20-11-14-12(21-8-5-2)16-13(15-11)22-9-6-10-23(17,18)19-3/h4-5,17-18H,1-2,6-10H2,3H3 3-[[4,6-Bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propyl-dihydroxy-methoxysilane CO[Si](CCCOC1=NC(=NC(=N1)OCC=C)OCC=C)(O)O 2.112 89888604 PUBCHEM:(89888604) 2 382.084 62 1.026 731118323252514442 731117543560705442 200 +1 1 0.288 0.415 -24.550 1.000 0.000 82.004 C18H32O16 [M + H3N + H]+ C18H36NO16+ FYGDTMLNYKFZSV InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 Maltotriose C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -6.900 118550308;154831806;17751024;17757258;17757269;101175301;134335922;21572948;21604866;21604867;21609383;124507581;124507582;124916943;124916944;124916945;124916946;67743883;67794901;162302775;162460220;9806130;9892338;6540298;9957787;159761615;53356679;53393462;5279515;5287808;5287993;135071120;163569712;163569713;129628059;129800685;134731360;134731361;124135630;95858539;95858540;95858636;95858637;95858638;95858639;162928433;162928434;162928435;162928436;162928437;162928438;162928439;162928440;162928441;162928442;162928443;162928444;162928445;59042890;59044716;59044717;66555919;66574985;156615253;156618954;156618955;156618956;156619058;156673285;145846085;89865708;89975803;140816059;126963613;140819884;140900260;92328336;92328337;92328338;92328339;70799396;91554298;56995238;91746257;91844988;91845234;91845253;91845514;91846576;91847066;91847156;91847324;91847482;91848156;91849462;91849865;91850180;91851431;91851520;91851567;91852430;91852634;91853128;91854300;91854746;91856172;91856590;91857662;91857738;91858793;91858865;91858899;91858986;91859316;91859589;91859622;91861871;91862050;91862563;91862669;91862754;91872894;91972059;46173706;12798138;123602024;132080006;132146058;121329602;131970982;68097576;158178159;11027541;166036456;153456186;153457804;45480593;98054128;98054129;10874809;10907271;871;62698;133474;192826;439262;439586;440950;448924;46783465;46936192;93535604;91290100;11762871;11979046;122484355;164984380;71011633;71261093;71299561;57265202;44229007;132939319;158905826 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0001262 HMDB0006857 HMDB0038852);MiMeDB:(MMDBc0000301 MMDBc0000317 MMDBc0000300);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(17751024 871 5287993 192826 439586 45480593 46173706 91746257 439262 5279515 126963613 133474 10874809 62698 440950);SUPERNATURAL:(SN0098722);MESH:(62698 133474 439262 439586 440950 448924 5279515 5287993 45480593 46173706 91746257 91972059);FooDB:(FDB003659 FDB012148 FDB018289 FDB018332 FDB018333 FDB018335 FDB018336 FDB021120);PUBCHEM:(118550308 154831806 17751024 17757258 17757269 101175301 134335922 21572948 21604866 21604867 21609383 124507581 124507582 124916943 124916944 124916945 124916946 67743883 67794901 162302775 162460220 9806130 9892338 6540298 9957787 159761615 53356679 53393462 5279515 5287808 5287993 135071120 163569712 163569713 129628059 129800685 134731360 134731361 124135630 95858539 95858540 95858636 95858637 95858638 95858639 162928433 162928434 162928435 162928436 162928437 162928438 162928439 162928440 162928441 162928442 162928443 162928444 162928445 59042890 59044716 59044717 66555919 66574985 156615253 156618954 156618955 156618956 156619058 156673285 145846085 89865708 89975803 140816059 126963613 140819884 140900260 92328336 92328337 92328338 92328339 70799396 91554298 56995238 91746257 91844988 91845234 91845253 91845514 91846576 91847066 91847156 91847324 91847482 91848156 91849462 91849865 91850180 91851431 91851520 91851567 91852430 91852634 91853128 91854300 91854746 91856172 91856590 91857662 91857738 91858793 91858865 91858899 91858986 91859316 91859589 91859622 91861871 91862050 91862563 91862669 91862754 91872894 91972059 46173706 12798138 123602024 132080006 132146058 121329602 131970982 68097576 158178159 11027541 166036456 153456186 153457804 45480593 98054128 98054129 10874809 10907271 871 62698 133474 192826 439262 439586 440950 448924 46783465 46936192 93535604 91290100 11762871 11979046 122484355 164984380 71011633 71261093 71299561 57265202 44229007 132939319 158905826);GNPS:(CCMSLIB00003136452 CCMSLIB00003139828);COCONUT:(CNP0198218);NORMAN:(NS00013554 NS00070374 NS00070416 NS00101182);METACYC:(CELLOTRIOSE CPD-22909 STRANGE-GROUP CPD-19199 MALTOTRIOSE);PLANTCYC:(MALTOTRIOSE);CHEBI:(155050 152269 3528 60948 147031 152867 155260 149361 154181 151703 153578 173277 62785 148907 152344 140999 147059 152167 153418 146054 155341 152788 153548 62776 146930 68485 145594 149222 147483 63141 62795 28793 154334 27931 151896 150147 151824 41753 3523 59481 41727 148331 146498 155645 151070 152881 148567 149416 40896);KEGG:(C01935 C01898 C01835 C00420 C06219 C17207);DSSTox:(DTXSID40859579 DTXSID601142928 DTXSID60584977 DTXSID801157137 DTXSID901147408 DTXSID901152023 DTXSID90858850);LOTUS:(Q27132182 Q249208 Q81986211 Q177570 Q27096269 Q74418020 Q105004459 Q26840894 Q105004461 Q105004462 Q105004457);YMDB:(YMDB01732);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 139577465198 522.204 62 1.026 731118316340301357 731117543623620006 201 +1 1 0.340 0.340 -95.592 1.000 0.886 105.643 C14H26O13 [M + K]+ C14H26KO13+ GXCLGNHLZMTTQJ InChI=1S/C14H26O13/c15-1-3(17)10-6(20)5(19)7(21)14(26-10)27-12-8(22)11(4(18)2-16)25-13(24)9(12)23/h3-24H,1-2H2 Hep-Hep C(C(C1C(C(C(C(O1)OC2C(C(OC(C2O)O)C(CO)O)O)O)O)O)O)O -5.400 129868673;14236845;91857306;91862858;45480574 PUBCHEMANNOTATIONBIO;CHEBI:(59488);PUBCHEM:(129868673 14236845 91857306 91862858 45480574);PUBMED 16777314 441.101 62 1.027 731118312007585220 731117543820752310 205 +1 1 0.995 0.995 -26.617 1.000 1.000 59.837 C11H14N2O5 [M + H]+ C11H15N2O5+ JLEBZPBDRKPWTD InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1 2,4,5,6-tetradeuterio-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide C1=CC(=C[N+](=C1)C2C(C(C(O2)CO)O)O)C(=O)N -1.800 101163052;134469536;14861897;161569893;155603454;155603456;163199524;101605694;162742294;59148232;89516119;140922825;56846413;69250010;122552208;71751002;132033345;132046797;123858638;68068899;940;439924;12134045;57935617 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000855);MiMeDB:(MMDBc0000372);BloodExposome:(439924);SUPERNATURAL:(SN0168396);MESH:(439924);FooDB:(FDB022281);PUBCHEM:(101163052 134469536 14861897 161569893 155603454 155603456 163199524 101605694 162742294 59148232 89516119 140922825 56846413 69250010 122552208 71751002 132033345 132046797 123858638 68068899 940 439924 12134045 57935617);METACYC:(CPD-7230 NICOTINAMIDE_RIBOSE SMA-0000218 SMA-0000234 SMA-0000250 SMA-0000602 SMA-0000618 SMA-0000634);PLANTCYC:(NICOTINAMIDE_RIBOSE);CHEBI:(15927);KEGG:(C03150);DSSTox:(DTXSID501010039);LOTUS:(Q3334152);YMDB:(YMDB00103);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139373775214 255.098 62 1.029 731118326586986178 731117543921415614 207 +1 1 0.284 0.284 -100.421 0.994 0.998 68.870 C7H8N4O2 [M + Na]+ C7H8N4NaO2+ UGMDLUHZCIHJGT InChI=1S/C7H8N4O2/c1-2-3-4-8-6(12)5-9-7(13)11-10-5/h4H2,1H3,(H,8,12)(H2,9,10,11,13) N-but-2-ynyl-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide CC#CCNC(=O)C1=NNC(=O)N1 -0.500 137263403 PUBCHEM:(137263403) 2 203.053 62 1.029 731118316977835588 731117543984330178 208 +1 1 0.676 0.676 -28.611 1.000 0.041 86.849 C8H16O8 [M + K]+ C8H16KO8+ GCYXINSPHKZYKS InChI=1S/C8H16O8/c9-1-3-5(12)6(13)7(14)8(16-3)15-2-4(10)11/h3-14H,1-2H2 2-(2,2-Dihydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol C(C1C(C(C(C(O1)OCC(O)O)O)O)O)O -2.849 21607907;73800814 PUBCHEM:(21607907 73800814) 2 279.048 62 1.031 731118315409165846 731117544026273222 209 +1 1 0.351 0.501 -28.370 1.000 0.999 111.093 C12H22O11 [M + H]+ C12H23O11+ DLRVVLDZNNYCBX InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2 Brachiose C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O -4.700 95048716;95048717;95048718;154790019;154831636;118968876;21550415;124916126;124916129;124916131;124916133;67375559;9548799;9548800;9914698;6602503;16219668;5460026;16401316;135055892;135070236;135082895;53766604;129633011;129633599;101656176;101657985;101713948;96365193;96365196;162942182;162942183;162942184;162942185;162942186;162942187;162942188;162942189;162942190;6325432;6454902;156618395;76320714;56627161;126963617;126963629;126968826;70899487;70904694;91846543;91847170;91850082;91851426;91852106;91854314;91854336;91857519;91860527;91860652;91862116;91862215;25206501;10246743;133126699;46173743;46224570;29982418;90664134;90957794;71749567;71749901;93481369;93481370;132274794;68300528;11336802;11493885;45039682;59646263;10871589;872;10357;11458;26470586;26470587;26470590;26470591;26470624;26470626;26470628;26470631;26470634;26470635;26470636;26470637;25796555;439193;439557;440656;440658;441422;446588;46781992;46905267;46916402;46916407;46936892;12097236;12151086;12302008;12302012;12302013;12302018;12302019;133611839;133612057;11724912;133688586;133688587;133688677;11968638;122386517;49822387;90473857;71024604;71026767;57057775;71306906;44263858;57621288;68544316;24802156;24802240;24802287;68977337;68977340 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000048 HMDB0002923 HMDB0006792 HMDB0038489 HMDB0248216);MiMeDB:(MMDBc0029755 MMDBc0000014 MMDBc0000223);BloodExposome:(439193 46173743 440656 872 11458 24802156 46781992 25206501 46905267 6602503 46224570 133612057 126963629 5460026 90473857 118705308 71306906 12302012 440658 441422);SUPERNATURAL:(SN0069085);MESH:(872 10357 11458 439193 440656 440658 6454902 6602503 24802240 25206501 46781992 46905267 71306906 90473857 126963629 133612057);FooDB:(FDB018317);PUBCHEM:(95048716 95048717 95048718 154790019 154831636 118968876 21550415 124916126 124916129 124916131 124916133 67375559 9548799 9548800 9914698 6602503 16219668 5460026 16401316 135055892 135070236 135082895 53766604 129633011 129633599 101656176 101657985 101713948 96365193 96365196 162942182 162942183 162942184 162942185 162942186 162942187 162942188 162942189 162942190 6325432 6454902 156618395 76320714 56627161 126963617 126963629 126968826 70899487 70904694 91846543 91847170 91850082 91851426 91852106 91854314 91854336 91857519 91860527 91860652 91862116 91862215 25206501 10246743 133126699 46173743 46224570 29982418 90664134 90957794 71749567 71749901 93481369 93481370 132274794 68300528 11336802 11493885 45039682 59646263 10871589 872 10357 11458 26470586 26470587 26470590 26470591 26470624 26470626 26470628 26470631 26470634 26470635 26470636 26470637 25796555 439193 439557 440656 440658 441422 446588 46781992 46905267 46916402 46916407 46936892 12097236 12151086 12302008 12302012 12302013 12302018 12302019 133611839 133612057 11724912 133688586 133688587 133688677 11968638 122386517 49822387 90473857 71024604 71026767 57057775 71306906 44263858 57621288 68544316 24802156 24802240 24802287 68977337 68977340);GNPS:(CCMSLIB00003135177 CCMSLIB00003135196);COCONUT:(CNP0212546);NORMAN:(NS00043089 NS00070822);METACYC:(CPD-3605 CPD-10299 CPD-16575 MELIBIOSE CPD-1243 ALLOLACTOSE CPD-16571 CPD-13935);PLANTCYC:(MELIBIOSE |Gentiobiose|);CHEBI:(36231 59578 61625 62357 155706 183828 4808 151217 153758 28066 28189 43620 36229 155734 71422 61770 53445 71552 153890 28053 152309 154073 36230 148838 181906 150328 139100 153262 62103 61827 154693 147720 153179);KEGG:(C05400 C00252 C05402 C01728 C08240);DSSTox:(DTXSID10862050 DTXSID40857954 DTXSID501277441 DTXSID501317544 DTXSID60662062 DTXSID701267541 DTXSID80893952 DTXSID90424933);LOTUS:(Q104984625 Q28487684 Q74411440 Q415583 Q27106486 Q104391038 Q104984606 Q104984623 Q27271047 Q100324205 Q27116755 Q27131383 Q104984601);YMDB:(YMDB02304 YMDB00895);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(DLRVVLDZNNYCBX-UHFFFAOYSA-N) 139510356350 343.124 62 1.032 731118314125708809 731117544101770698 210 +1 1 0.189 0.189 -167.112 1.000 1.000 269.366 C8H13NO5 [M + H]+ C8H14NO5+ GLIQJUYGTGNRDD InChI=1S/C8H13NO5/c1-2-14-8(13)9-4-5(10)3-6(9)7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12) (2S)-1-ethoxycarbonyl-4-hydroxypyrrolidine-2-carboxylic acid CCOC(=O)N1CC(CC1C(=O)O)O -0.400 28149842;28149844;43176038;16639108;61143552 CHEBI:(67257);PUBCHEM:(28149842 28149844 43176038 16639108 61143552) 34 204.087 62 1.034 731118317443403346 731117544240182738 212 +1 1 0.049 0.049 -208.311 1.000 1.000 174.142 C9H15NO6 [M + H]+ C9H16NO6+ IPTIKQIFOOZKAT InChI=1S/C9H15NO6/c1-16-7(11)3-2-5(8(12)13)4-6(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,12,13)(H,14,15) [(1S,3R)-1,3-dicarboxy-6-methoxy-6-oxohexyl]azanium COC(=O)CCC(CC(C(=O)O)N)C(=O)O -3.300 137253364;117072004;24905704 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(137253364 117072004 24905704);PUBMED:(null) 16777282 234.098 62 1.034 731118341858447171 731117544173073870 211 +1 1 0.179 0.179 -74.773 1.000 0.038 119.289 C12H23NO10 [M + H]+ C12H24NO10+ IGOUFHBPYLCDRJ InChI=1S/C12H23NO10/c13-5-10(7(17)4(2-15)21-11(5)20)23-12-9(19)8(18)6(16)3(1-14)22-12/h3-12,14-20H,1-2,13H2 2-{[3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol C(C1C(C(C(C(O1)O)N)OC2C(C(C(C(O2)CO)O)O)O)O)O -4.400 20705981;162996674;89626703;91856535;91861991;91862027;123723726;59973646;117634737 COCONUT:(CNP0270088);CHEBI:(147221 152182);SUPERNATURAL:(SN0145086);PUBCHEM:(20705981 162996674 89626703 91856535 91861991 91862027 123723726 59973646 117634737) 3145762 342.140 62 1.036 731118320085814892 731117544357623258 214 +1 1 0.326 0.472 -24.580 1.000 0.976 119.082 C12H22O11 [M - H2O + H]+ C12H21O10+ DLRVVLDZNNYCBX InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2 Brachiose C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O -4.700 95048716;95048717;95048718;154790019;154831636;118968876;21550415;124916126;124916129;124916131;124916133;67375559;9548799;9548800;9914698;6602503;16219668;5460026;16401316;135055892;135070236;135082895;53766604;129633011;129633599;101656176;101657985;101713948;96365193;96365196;162942182;162942183;162942184;162942185;162942186;162942187;162942188;162942189;162942190;6325432;6454902;156618395;76320714;56627161;126963617;126963629;126968826;70899487;70904694;91846543;91847170;91850082;91851426;91852106;91854314;91854336;91857519;91860527;91860652;91862116;91862215;25206501;10246743;133126699;46173743;46224570;29982418;90664134;90957794;71749567;71749901;93481369;93481370;132274794;68300528;11336802;11493885;45039682;59646263;10871589;872;10357;11458;26470586;26470587;26470590;26470591;26470624;26470626;26470628;26470631;26470634;26470635;26470636;26470637;25796555;439193;439557;440656;440658;441422;446588;46781992;46905267;46916402;46916407;46936892;12097236;12151086;12302008;12302012;12302013;12302018;12302019;133611839;133612057;11724912;133688586;133688587;133688677;11968638;122386517;49822387;90473857;71024604;71026767;57057775;71306906;44263858;57621288;68544316;24802156;24802240;24802287;68977337;68977340 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000048 HMDB0002923 HMDB0006792 HMDB0038489 HMDB0248216);MiMeDB:(MMDBc0029755 MMDBc0000014 MMDBc0000223);BloodExposome:(439193 46173743 440656 872 11458 24802156 46781992 25206501 46905267 6602503 46224570 133612057 126963629 5460026 90473857 118705308 71306906 12302012 440658 441422);SUPERNATURAL:(SN0069085);MESH:(872 10357 11458 439193 440656 440658 6454902 6602503 24802240 25206501 46781992 46905267 71306906 90473857 126963629 133612057);FooDB:(FDB018317);PUBCHEM:(95048716 95048717 95048718 154790019 154831636 118968876 21550415 124916126 124916129 124916131 124916133 67375559 9548799 9548800 9914698 6602503 16219668 5460026 16401316 135055892 135070236 135082895 53766604 129633011 129633599 101656176 101657985 101713948 96365193 96365196 162942182 162942183 162942184 162942185 162942186 162942187 162942188 162942189 162942190 6325432 6454902 156618395 76320714 56627161 126963617 126963629 126968826 70899487 70904694 91846543 91847170 91850082 91851426 91852106 91854314 91854336 91857519 91860527 91860652 91862116 91862215 25206501 10246743 133126699 46173743 46224570 29982418 90664134 90957794 71749567 71749901 93481369 93481370 132274794 68300528 11336802 11493885 45039682 59646263 10871589 872 10357 11458 26470586 26470587 26470590 26470591 26470624 26470626 26470628 26470631 26470634 26470635 26470636 26470637 25796555 439193 439557 440656 440658 441422 446588 46781992 46905267 46916402 46916407 46936892 12097236 12151086 12302008 12302012 12302013 12302018 12302019 133611839 133612057 11724912 133688586 133688587 133688677 11968638 122386517 49822387 90473857 71024604 71026767 57057775 71306906 44263858 57621288 68544316 24802156 24802240 24802287 68977337 68977340);GNPS:(CCMSLIB00003135177 CCMSLIB00003135196);COCONUT:(CNP0212546);NORMAN:(NS00043089 NS00070822);METACYC:(CPD-3605 CPD-10299 CPD-16575 MELIBIOSE CPD-1243 ALLOLACTOSE CPD-16571 CPD-13935);PLANTCYC:(MELIBIOSE |Gentiobiose|);CHEBI:(36231 59578 61625 62357 155706 183828 4808 151217 153758 28066 28189 43620 36229 155734 71422 61770 53445 71552 153890 28053 152309 154073 36230 148838 181906 150328 139100 153262 62103 61827 154693 147720 153179);KEGG:(C05400 C00252 C05402 C01728 C08240);DSSTox:(DTXSID10862050 DTXSID40857954 DTXSID501277441 DTXSID501317544 DTXSID60662062 DTXSID701267541 DTXSID80893952 DTXSID90424933);LOTUS:(Q104984625 Q28487684 Q74411440 Q415583 Q27106486 Q104391038 Q104984606 Q104984623 Q27271047 Q100324205 Q27116755 Q27131383 Q104984601);YMDB:(YMDB02304 YMDB00895);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(DLRVVLDZNNYCBX-UHFFFAOYSA-N) 139510356350 325.114 62 1.036 731118326276607672 731117544307291606 213 +1 1 0.596 0.596 -177.126 1.000 1.000 65.801 C12H19N3O6 [M + H]+ C12H20N3O6+ IVLWPPRPYFRCJU InChI=1S/C12H19N3O6/c13-8(2-1-6-3-14-5-15-6)21-12-11(19)10(18)9(17)7(4-16)20-12/h3,5,7,9-13,16-19H,1-2,4H2,(H,14,15) polybioside C1=C(NC=N1)CCC(=N)OC2C(C(C(C(O2)CO)O)O)O -1.900 101511821;46211175;71720241;46886693 COCONUT:(CNP0450596);SUPERNATURAL:(SN0156338);MESH:(71720241);PUBCHEM:(101511821 46211175 71720241 46886693);PUBMED:(null) 3145798 302.135 62 1.036 731118360112058361 731117544496035302 217 +1 1 0.023 0.023 -115.574 1.000 0.996 83.197 C8H10O5 [M + K]+ C8H10KO5+ POYODSZSSBWJPD InChI=1S/C8H10O5/c1-5(2)7(9)11-13-12-8(10)6(3)4/h1,3H2,2,4H3 Epoxy methacrylate CC(=C)C(=O)OOOC(=O)C(=C)C 2.200 21225887 BloodExposome:(21225887);PUBCHEM:(21225887) 4194306 225.016 62 1.036 731118319846739549 731117544537978346 218 +1 1 0.405 0.529 -108.646 1.000 0.378 86.945 C8H14O7 [M + K]+ C8H14KO7+ RXRFEELZASHOLV InChI=1S/C8H14O7/c1-3(10)14-8-7(13)6(12)5(11)4(2-9)15-8/h4-9,11-13H,2H2,1H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl acetate CC(=O)OC1C(C(C(C(O1)CO)O)O)O -2.061 118887374;21630711;14859665;14859666;14859667;162404362;146623038;146640788;22793960;22841932;101605836;162966855;89822467;56611490;54291272;54291273;132132783;117733758;141024731;141299114 COCONUT:(CNP0238244);SUPERNATURAL:(SN0338052);MESH:(54291272);PUBCHEM:(118887374 21630711 14859665 14859666 14859667 162404362 146623038 146640788 22793960 22841932 101605836 162966855 89822467 56611490 54291272 54291273 132132783 117733758 141024731 141299114);DSSTox:(DTXSID80616466);PUBMED 137442099270 261.037 62 1.037 731118341166387001 731117544588309998 219 +1 2 0.033 0.033 -134.348 0.047 0.129 66.912 C5H9NO5S [M + K]+ C5H9KNO5S+ DUGSIUCROZRSMS InChI=1S/C5H9NO5S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) L-Alanine, 3-[(carboxymethyl)sulfinyl]-, (S)- C(C(C(=O)O)N)S(=O)CC(=O)O -4.600 101591151;13879761;13879762;13879763;13879764;95496;90476239 MESH:(95496 13879762);PUBCHEM:(101591151 13879761 13879762 13879763 13879764 95496 90476239);DSSTox:(DTXSID30943254);PUBMED 137438953542 233.983 62 1.037 731118323986517666 731117544634447346 220 +1 1 0.008 0.008 -179.394 1.000 1.000 97.794 C9H9Cl2N3O4 [M + K]+ C9H9Cl2KN3O4+ IOGPIXDWZZILCQ InChI=1S/C9H9Cl2N3O4/c1-17-4(15)3-12-8-5(9(16)18-2)13-6(10)7(11)14-8/h3H2,1-2H3,(H,12,14) Methyl [(5,6-dichloro-3-(methoxycarbonyl)pyrazinyl)amino]acetate COC(=O)CNC1=C(N=C(C(=N1)Cl)Cl)C(=O)OC 2.700 53926692 PUBCHEM:(53926692) 2 331.960 62 1.039 731118359046705134 731117544860939782 225 +1 1 0.237 0.237 -157.508 1.000 1.000 140.093 C10H15N3O6 [M + H]+ C10H16N3O6+ YXSBLRFKWAILDH InChI=1S/C10H15N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) gamma-Glutamyl-dehydroalanyl-glycine C=C(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N -4.200 129844003 MESH:(129844003);PUBCHEM:(129844003);PUBMED:(null) 70 274.104 62 1.039 731118907791696831 731117544949020174 227 +1 1 0.193 0.193 -173.074 1.000 1.000 157.455 C7H13NO7S [M + K]+ C7H13KNO7S+ KMAVKRZFJXVHSV InChI=1S/C7H13NO7S/c1-16(13,14)15-5(3-9)7(12)6(11)4(10)2-8/h4-7,9-12H,3H2,1H3 (5-Cyano-1,3,4,5-tetrahydroxypentan-2-yl) methanesulfonate CS(=O)(=O)OC(CO)C(C(C(C#N)O)O)O -3.100 135038565 PUBCHEM:(135038565) 2 294.004 62 1.039 731118371445067855 731117544990963218 228 +1 2 0.029 0.029 -377.185 0.044 0.032 125.416 C9H11N2O5Se [M + Na]+ C9H11N2NaO5Se+ TWOVIZAOOQTESM InChI=1S/C9H11N2O5Se/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2 2-Selenouridine C1=CN(C(=NC1=O)[Se])C2C(C(C(O2)CO)O)O -2.140 21826065;140695317;88107126 MESH:(21826065);PUBCHEM:(21826065 140695317 88107126);PUBMED 70 323.978 62 1.040 731118353501835203 731117545037100566 229 +1 1 0.025 0.025 -446.217 0.979 0.980 77.931 C14H19N3O4S [M + H]+ C14H20N3O4S+ WKAZGPAGWYQSTG InChI=1S/C14H19N3O4S/c1-22(20,21)17-8-7-12(10-17)14(19)16-15-13(18)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,18)(H,16,19) N'-(1-methanesulfonylpyrrolidine-3-carbonyl)-2-phenylacetohydrazide CS(=O)(=O)N1CCC(C1)C(=O)NNC(=O)CC2=CC=CC=C2 0.000 162789971;75536051 COCONUT:(CNP0005324);SUPERNATURAL:(SN0412407);PUBCHEM:(162789971 75536051);PUBMED 3145794 326.117 62 1.040 731118348921655199 731117545079043610 230 +1 1 0.099 0.099 -99.241 0.571 0.650 8.205 C7H5F3N4O [M + H]+ C7H6F3N4O+ RCFXSBDEUTWHMQ InChI=1S/C7H5F3N4O/c1-3-2-4(15)14-6(11-3)12-5(13-14)7(8,9)10/h2H,1H3,(H,11,12,13) 5-Methyl-2-trifluoromethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one CC1=CC(=O)N2C(=N1)N=C(N2)C(F)(F)F 0.600 518310 COCONUT:(CNP0436981);SUPERNATURAL:(SN0001300);PUBCHEM:(518310);DSSTox:(DTXSID90333778);PUBMED 137442099266 219.048 62 1.040 731118327702671054 731117545167124002 232 +1 1 0.131 0.131 -98.144 0.995 0.333 238.437 C12H18O9 [M - H4O2 + H]+ C12H15O7+ SRMPUFUIXKOQNR InChI=1S/C12H18O9/c13-5-7(15)11(19-3-1-17-9(3)5)21-12-8(16)6(14)10-4(20-12)2-18-10/h3-16H,1-2H2 Daggp C1C2C(O1)C(C(C(O2)OC3C(C(C4C(O3)CO4)O)O)O)O -3.300 53461969;125473 MESH:(125473);PUBCHEM:(53461969 125473);DSSTox:(DTXSID10927219);PUBMED:(null) 137438953542 271.082 62 1.041 731118342508564304 731117545255204394 234 +1 1 0.073 0.073 -160.740 0.925 0.981 35.023 C14H14N8O3 [M + K]+ C14H14KN8O3+ DMUDMVGAJFREMN InChI=1S/C14H14N8O3/c23-12(8-21-13(24)2-1-5-17-21)16-6-7-20-14(25)4-3-11(19-20)22-10-15-9-18-22/h1-5,9-10H,6-8H2,(H,16,23) N-(2-(6-oxo-3-(1H-1,2,4-triazol-1-yl)pyridazin-1(6H)-yl)ethyl)-2-(6-oxopyridazin-1(6H)-yl)acetamide C1=CC(=O)N(N=C1)CC(=O)NCCN2C(=O)C=CC(=N2)N3C=NC=N3 -1.800 92068088 PUBCHEM:(92068088) 2 381.080 62 1.041 731118375152832659 731117545297147438 235 +1 1 0.264 0.544 -34.173 1.000 0.483 111.229 C12H22O11 [M + H3N + H]+ C12H26NO11+ CZMRCDWAGMRECN InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 Sucrose C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O -4.408 42552636;42552748;95479526;118855898;118856097;101190003;101414858;101433504;102602453;58798222;124897586;124897589;124897590;124905301;9798109;9907067;157738396;157738398;53301851;53384916;94008900;94011385;94011386;146527436;87786366;15560349;15560351;15560355;15560360;15560361;15560364;50990598;16071271;23304668;16217536;16219991;51404248;51404249;51404250;51404251;163507143;163507144;163507145;163507146;53748486;53748487;53748488;53748489;53748490;53748491;53748492;129705146;129729514;22827006;69501288;22886035;69860867;58307999;7566553;7566558;7566987;7566990;137145974;124099437;102041674;102041675;102041676;102217474;102425861;162701524;95566337;162938326;162938327;162938328;136212896;6326101;59059877;59103604;59105062;97052224;59378726;156514436;66788661;156614224;156614225;156614231;156614239;156614241;156614251;156616667;156616668;156619127;89770229;16663020;89989618;56628400;56845955;70899489;91692850;3036169;91846522;91850964;91857064;10215500;69175355;69497010;641624;641681;99957894;60078499;60078646;60109619;129316839;29987096;29987099;165412853;165412854;165412855;165412856;89355142;90945623;71752269;93091914;93286457;123532914;131801521;131801522;158027103;68152165;68233016;68243417;68255877;68321398;139025105;139025265;45040429;70087999;98092727;98092728;92854535;59664699;10903976;1115;5988;193385;196128;448244;46782954;46936484;93532320;93532321;91242203;117783796;133568280;133611801;133687166;49766505;164721228;18649154;71024598;71024603;71026769;71078848;71122057;71160516;71171065;71295147;57181456;71306938;71309926;71310301;57193742;44120115;71469257;57358095;57702372;57997981;68519390;99134536;24892744;68984672;68986737 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000258 HMDB0246276);MiMeDB:(MMDBc0000508 MMDBc0054362);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(53748491 3036169 5988 57345277 53748487 1115);SUPERNATURAL:(SN0059805);HSDB:(57-50-1);MESH:(5988 193385 196128 3036169 7566553);FooDB:(FDB001131 FDB003715 FDB021085);PUBCHEM:(42552636 42552748 95479526 118855898 118856097 101190003 101414858 101433504 102602453 58798222 124897586 124897589 124897590 124905301 9798109 9907067 157738396 157738398 53301851 53384916 94008900 94011385 94011386 146527436 87786366 15560349 15560351 15560355 15560360 15560361 15560364 50990598 16071271 23304668 16217536 16219991 51404248 51404249 51404250 51404251 163507143 163507144 163507145 163507146 53748486 53748487 53748488 53748489 53748490 53748491 53748492 129705146 129729514 22827006 69501288 22886035 69860867 58307999 7566553 7566558 7566987 7566990 137145974 124099437 102041674 102041675 102041676 102217474 102425861 162701524 95566337 162938326 162938327 162938328 136212896 6326101 59059877 59103604 59105062 97052224 59378726 156514436 66788661 156614224 156614225 156614231 156614239 156614241 156614251 156616667 156616668 156619127 89770229 16663020 89989618 56628400 56845955 70899489 91692850 3036169 91846522 91850964 91857064 10215500 69175355 69497010 641624 641681 99957894 60078499 60078646 60109619 129316839 29987096 29987099 165412853 165412854 165412855 165412856 89355142 90945623 71752269 93091914 93286457 123532914 131801521 131801522 158027103 68152165 68233016 68243417 68255877 68321398 139025105 139025265 45040429 70087999 98092727 98092728 92854535 59664699 10903976 1115 5988 193385 196128 448244 46782954 46936484 93532320 93532321 91242203 117783796 133568280 133611801 133687166 49766505 164721228 18649154 71024598 71024603 71026769 71078848 71122057 71160516 71171065 71295147 57181456 71306938 71309926 71310301 57193742 44120115 71469257 57358095 57702372 57997981 68519390 99134536 24892744 68984672 68986737);GNPS:(CCMSLIB00003139675 CCMSLIB00000479739);COCONUT:(CNP0208561);NORMAN:(NS00014135);METACYC:(CPD0-2682 CPD-10684 SUCROSE);PLANTCYC:(SUCROSE);CHEBI:(51833 65313 17992 193884 18260 172954);KEGG:(C00089 C18068 C04219);DSSTox:(DTXSID2021288 DTXSID20859012 DTXSID501278718);LOTUS:(Q104972893 Q104972894 Q4027534 Q103818207);YMDB:(YMDB00906);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CZMRCDWAGMRECN-UHFFFAOYSA-N) 139577465726 360.151 63 1.043 731118351987691441 731117545502668346 238 +1 1 0.361 0.361 -106.562 1.000 1.000 204.412 C8H16N2O4 [M + H]+ C8H17N2O4+ DEGCDQUOHKYOQM InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14) 2-amino-5-[(1-carboxyethyl)amino]pentanoic acid CC(C(=O)O)NCCCC(C(=O)O)N -5.400 22057595;21130406;123602658;128597;46931114 COCONUT:(CNP0400195);MiMeDB:(MMDBc0056187);CHEBI:(57889 16770);KEGG:(C04210);MESH:(128597);PUBCHEM:(22057595 21130406 123602658 128597 46931114);DSSTox:(DTXSID30909032);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138548347238 205.119 63 1.043 731118353837379538 731117545565582910 239 +1 1 0.207 0.207 -105.460 1.000 0.000 99.630 C12H18O9 [M + H]+ C12H19O9+ SRMPUFUIXKOQNR InChI=1S/C12H18O9/c13-5-7(15)11(19-3-1-17-9(3)5)21-12-8(16)6(14)10-4(20-12)2-18-10/h3-16H,1-2H2 Daggp C1C2C(O1)C(C(C(O2)OC3C(C(C4C(O3)CO4)O)O)O)O -3.300 53461969;125473 MESH:(125473);PUBCHEM:(53461969 125473);DSSTox:(DTXSID10927219);PUBMED:(null) 137438953542 307.103 63 1.044 731118362385371172 731117545703994950 241 +1 1 0.364 0.364 -76.431 1.000 0.333 151.456 C12H18O9 [M - H2O + H]+ C12H17O8+ CUMRMKXAXIEPPL InChI=1S/C12H18O9/c13-1-3-5(14)6(15)7(16)11(18-3)21-8-4-2-17-12(19-4)10-9(8)20-10/h3-16H,1-2H2 2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol C1C2C(C3C(O3)C(O1)O2)OC4C(C(C(C(O4)CO)O)O)O -2.700 147292670;88361687;88390925;122532643;122532657;138625154;138625155 PUBCHEM:(147292670 88361687 88390925 122532643 122532657 138625154 138625155) 2 289.092 63 1.044 731118372682387548 731117545779492426 242 +1 1 0.534 0.580 -31.693 1.000 0.958 35.857 C12H22O11 [M + Na]+ C12H22NaO11+ CZMRCDWAGMRECN InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 Sucrose C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O -4.408 42552636;42552748;95479526;118855898;118856097;101190003;101414858;101433504;102602453;58798222;124897586;124897589;124897590;124905301;9798109;9907067;157738396;157738398;53301851;53384916;94008900;94011385;94011386;146527436;87786366;15560349;15560351;15560355;15560360;15560361;15560364;50990598;16071271;23304668;16217536;16219991;51404248;51404249;51404250;51404251;163507143;163507144;163507145;163507146;53748486;53748487;53748488;53748489;53748490;53748491;53748492;129705146;129729514;22827006;69501288;22886035;69860867;58307999;7566553;7566558;7566987;7566990;137145974;124099437;102041674;102041675;102041676;102217474;102425861;162701524;95566337;162938326;162938327;162938328;136212896;6326101;59059877;59103604;59105062;97052224;59378726;156514436;66788661;156614224;156614225;156614231;156614239;156614241;156614251;156616667;156616668;156619127;89770229;16663020;89989618;56628400;56845955;70899489;91692850;3036169;91846522;91850964;91857064;10215500;69175355;69497010;641624;641681;99957894;60078499;60078646;60109619;129316839;29987096;29987099;165412853;165412854;165412855;165412856;89355142;90945623;71752269;93091914;93286457;123532914;131801521;131801522;158027103;68152165;68233016;68243417;68255877;68321398;139025105;139025265;45040429;70087999;98092727;98092728;92854535;59664699;10903976;1115;5988;193385;196128;448244;46782954;46936484;93532320;93532321;91242203;117783796;133568280;133611801;133687166;49766505;164721228;18649154;71024598;71024603;71026769;71078848;71122057;71160516;71171065;71295147;57181456;71306938;71309926;71310301;57193742;44120115;71469257;57358095;57702372;57997981;68519390;99134536;24892744;68984672;68986737 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000258 HMDB0246276);MiMeDB:(MMDBc0000508 MMDBc0054362);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(53748491 3036169 5988 57345277 53748487 1115);SUPERNATURAL:(SN0059805);HSDB:(57-50-1);MESH:(5988 193385 196128 3036169 7566553);FooDB:(FDB001131 FDB003715 FDB021085);PUBCHEM:(42552636 42552748 95479526 118855898 118856097 101190003 101414858 101433504 102602453 58798222 124897586 124897589 124897590 124905301 9798109 9907067 157738396 157738398 53301851 53384916 94008900 94011385 94011386 146527436 87786366 15560349 15560351 15560355 15560360 15560361 15560364 50990598 16071271 23304668 16217536 16219991 51404248 51404249 51404250 51404251 163507143 163507144 163507145 163507146 53748486 53748487 53748488 53748489 53748490 53748491 53748492 129705146 129729514 22827006 69501288 22886035 69860867 58307999 7566553 7566558 7566987 7566990 137145974 124099437 102041674 102041675 102041676 102217474 102425861 162701524 95566337 162938326 162938327 162938328 136212896 6326101 59059877 59103604 59105062 97052224 59378726 156514436 66788661 156614224 156614225 156614231 156614239 156614241 156614251 156616667 156616668 156619127 89770229 16663020 89989618 56628400 56845955 70899489 91692850 3036169 91846522 91850964 91857064 10215500 69175355 69497010 641624 641681 99957894 60078499 60078646 60109619 129316839 29987096 29987099 165412853 165412854 165412855 165412856 89355142 90945623 71752269 93091914 93286457 123532914 131801521 131801522 158027103 68152165 68233016 68243417 68255877 68321398 139025105 139025265 45040429 70087999 98092727 98092728 92854535 59664699 10903976 1115 5988 193385 196128 448244 46782954 46936484 93532320 93532321 91242203 117783796 133568280 133611801 133687166 49766505 164721228 18649154 71024598 71024603 71026769 71078848 71122057 71160516 71171065 71295147 57181456 71306938 71309926 71310301 57193742 44120115 71469257 57358095 57702372 57997981 68519390 99134536 24892744 68984672 68986737);GNPS:(CCMSLIB00003139675 CCMSLIB00000479739);COCONUT:(CNP0208561);NORMAN:(NS00014135);METACYC:(CPD0-2682 CPD-10684 SUCROSE);PLANTCYC:(SUCROSE);CHEBI:(51833 65313 17992 193884 18260 172954);KEGG:(C00089 C18068 C04219);DSSTox:(DTXSID2021288 DTXSID20859012 DTXSID501278718);LOTUS:(Q104972893 Q104972894 Q4027534 Q103818207);YMDB:(YMDB00906);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CZMRCDWAGMRECN-UHFFFAOYSA-N) 139577465726 365.106 63 1.044 731118348661608340 731117545888544338 244 +1 1 0.006 0.006 -260.379 1.000 1.000 101.267 C13H27N5O7 [M + Na]+ C13H27N5NaO7+ QQELHSFRLMCUNV InChI=1S/C13H27N5O7/c14-3-1-4(18-13(16)17)7(20)10(23)11(3)25-12-6(15)9(22)8(21)5(2-19)24-12/h3-12,19-23H,1-2,14-15H2,(H4,16,17,18) 2-[(2R,3R,4R)-5-amino-4-[(2S,3S,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine C1C(C(C(C(C1N=C(N)N)O)O)OC2C(C(C(C(O2)CO)O)O)N)N -5.700 126675013;126675890 PUBCHEM:(126675013 126675890) 2 388.182 63 1.044 731118369532465220 731117545972430422 245 +1 2 0.018 0.018 -106.037 0.028 0.002 39.381 C7H9O3PS2 [M + K]+ C7H9KO3PS2+ AQFRJQMHSHPFPS InChI=1S/C7H9O3PS2/c8-11(9,10)6-12-13-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) (Phenyldisulfanyl)methylphosphonic acid C1=CC=C(C=C1)SSCP(=O)(O)O 0.700 154146018 PUBCHEM:(154146018) 2 274.936 63 1.045 731118383017152711 731117546022762074 246 +1 1 0.014 0.014 -270.228 0.998 0.999 104.547 C14H24F2N2O5 [M + Na]+ C14H24F2N2NaO5+ DUGCGONOYHGYOF InChI=1S/C14H24F2N2O5/c1-13(2,3)22-11(19)17-7-9(21-10(15)16)8-18(17)12(20)23-14(4,5)6/h9-10H,7-8H2,1-6H3 4-difluoromethoxy-pyrazolidine-N,N'-dicarboxylic acid di-tert-butyl ester CC(C)(C)OC(=O)N1CC(CN1C(=O)OC(C)(C)C)OC(F)F 2.800 53779472 PUBCHEM:(53779472) 2 361.154 63 1.046 731118345998225264 731117546194728550 249 +1 1 0.149 0.149 -128.894 0.989 0.989 99.840 C8H17N2O4P [M + Na]+ C8H17N2NaO4P+ RKDSSXLCIVYCML InChI=1S/C8H17N2O4P/c9-5-4-8-14-15(11)13-7-3-1-2-6-12-10/h11H,1-4,6-8,10H2 5-Aminooxypentyl 2-cyanoethyl hydrogen phosphite C(CCON)CCOP(O)OCCC#N -0.600 118258570 PUBCHEM:(118258570) 2 259.081 63 1.046 731118390583677199 731117546148591202 248 +1 1 0.126 0.126 -314.218 1.000 0.987 77.479 C17H23NO11 [M + H]+ C17H24NO11+ AEDORKVKMIVLBW InChI=1S/C17H23NO11/c1-7-13(23)9(4-19)8(3-18-7)5-28-17-16(26)15(25)14(24)10(29-17)6-27-12(22)2-11(20)21/h3,10,14-17,19,23-26H,2,4-6H2,1H3,(H,20,21) MG-Pyridoxine CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O -2.200 134611754;127221 BloodExposome:(127221);MESH:(127221 134611754);PUBCHEM:(134611754 127221);DSSTox:(DTXSID40912870);PUBMED:(null) 137443147846 418.135 63 1.047 731118399513350501 731117546240865898 250 +1 1 0.027 0.027 -359.144 1.000 1.000 151.784 C12H15N3O8 [M + H]+ C12H16N3O8+ GCBOKOXGKCRITC InChI=1S/C12H15N3O8/c1-14-2-3-15(10(13)19)12-8(14)21-6(16)4-11(20,9(18)23-12)5-7(17)22-12/h8,20H,2-5H2,1H3,(H2,13,19) Carbamazine citrate CN1CCN(C23C1OC(=O)CC(CC(=O)O2)(C(=O)O3)O)C(=O)N -2.500 129636629 BloodExposome:(129636629);PUBCHEM:(129636629) 4194306 330.094 63 1.050 731118410045247983 731117546375083638 253 +1 1 0.154 0.154 -242.620 1.000 1.000 158.576 C11H18N8O2 [M + Na]+ C11H18N8NaO2+ XDVQNEOWUTWJJA InChI=1S/C11H18N8O2/c1-3-20-9(21-4-2)7-5-19(18-17-7)6-8-14-10(12)16-11(13)15-8/h5,9H,3-4,6H2,1-2H3,(H4,12,13,14,15,16) 6-[[4-(Diethoxymethyl)triazol-1-yl]methyl]-1,3,5-triazine-2,4-diamine CCOC(C1=CN(N=N1)CC2=NC(=NC(=N2)N)N)OCC -0.900 66214150 PUBCHEM:(66214150) 2 317.143 63 1.050 731118360598597636 731117547478185594 254 +1 1 0.288 0.288 -162.108 0.999 0.999 26.909 C17H31NO13 [M + H]+ C17H32NO13+ AKWSZFGBUZWSIS InChI=1S/C17H31NO13/c1-6(23)18-10-15(31-17-14(27)13(26)11(24)8(4-21)30-17)12(25)9(5-22)29-16(10)28-7(2-19)3-20/h7-17,19-22,24-27H,2-5H2,1H3,(H,18,23) N-[(2R,3R,4R,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide CC(=O)NC1C(C(C(OC1OC(CO)CO)CO)O)OC2C(C(C(C(O2)CO)O)O)O -4.900 91852497 PUBCHEM:(91852497) 2 458.188 63 1.050 731118374930534535 731117547524322942 255 +1 1 0.159 0.162 -92.531 1.000 1.000 104.294 C8H9N5O4 [M + H]+ C8H10N5O4+ YYOGOSXZCZXRIX InChI=1S/C8H9N5O4/c1-17-6(7(15)16)13-2-10-3-4(13)11-8(9)12-5(3)14/h2,6H,1H3,(H,15,16)(H3,9,11,12,14) 2-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxyacetic acid COC(C(=O)O)N1C=NC2=C1N=C(NC2=O)N -1.400 139598125 PUBCHEM:(139598125) 2 240.072 63 1.052 731118381087772841 731117547654346374 257 +1 1 0.070 0.070 -120.126 1.000 1.000 160.361 C7H11NO6S [M + K]+ C7H11KNO6S+ XPKKFTKCRVIDAG InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14) 2-[(2-amino-2-carboxyethyl)sulfanyl]butanedioic acid C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O -3.600 108254773;137333893;145866981;10037149;25060473;10105568;10263540;10466673;169591 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029418);MiMeDB:(MMDBc0056294);BloodExposome:(25060473);SUPERNATURAL:(SN0436458);MESH:(169591 25060473);PUBCHEM:(108254773 137333893 145866981 10037149 25060473 10105568 10263540 10466673 169591);COCONUT:(CNP0307430);METACYC:(CPD8J2-27);CHEBI:(144907 143133 157780);DSSTox:(DTXSID00955869);LOTUS:(Q27458864 Q105338576);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138838804590 275.993 63 1.052 731118399903420784 731117547775981198 259 +1 1 -Infinity -Infinity -502.071 0.992 0.992 100.045 C14H19N5O9 [M + H]+ C14H20N5O9+ ZWKQIWWVTKDVSN InChI=1S/C14H19N5O9/c1-5(15)10(23)16-6(2-3-20)11(24)17-7(14(26)27)4-8(21)28-13-9(22)12(25)18-19-13/h5-7,20H,2-4,15H2,1H3,(H,16,23)(H,17,24)(H,26,27)(H,18,22,25) 2-[2-(2-aminopropanamido)-4-hydroxybutanamido]-4-[(4-hydroxy-3-oxo-3H-pyrazol-5-yl)oxy]-4-oxobutanoic acid CC(C(=O)NC(CCO)C(=O)NC(CC(=O)OC1=C(C(=O)N=N1)O)C(=O)O)N -4.800 162806323;162806324 COCONUT:(CNP0041655);SUPERNATURAL:(SN0482107);PUBCHEM:(162806323 162806324) 3145730 402.125 63 1.053 731118365346549805 731117547826312850 260 +1 1 0.154 0.154 -151.349 1.000 1.000 73.950 C12H18N2O6 [M + H]+ C12H19N2O6+ KDNBXGZIHSNOLN InChI=1S/C12H18N2O6/c1-20-7-6-13(8-12(18)19)9(15)4-5-14-10(16)2-3-11(14)17/h2-8H2,1H3,(H,18,19) 2-[3-(2,5-Dioxopyrrolidin-1-yl)propanoyl-(2-methoxyethyl)amino]acetic acid COCCN(CC(=O)O)C(=O)CCN1C(=O)CCC1=O -2.000 61536911 PUBCHEM:(61536911) 2 287.124 63 1.053 731118376578896030 731117547952141982 263 +1 2 0.833 0.925 -42.141 0.027 0.008 45.569 C12H15N5O5 [M + K]+ C12H15KN5O5+ RMIAANGDAQJRIT InChI=1S/C12H15N5O5/c1-5(18)21-2-6-8(19)9(20)12(22-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H2,13,14,15) [5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate CC(=O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O -1.503 92132074;92236501;92236502;92236504;10244806;69484068;260471;11953391;54592370 COCONUT:(CNP0232909);SUPERNATURAL:(SN0329310);PUBCHEM:(92132074 92236501 92236502 92236504 10244806 69484068 260471 11953391 54592370);DSSTox:(DTXSID90943952);PUBMED 137442099266 348.071 63 1.054 731118369171755066 731117547998279330 264 +1 1 0.639 0.672 -71.582 1.000 1.000 199.389 C8H15NO7 [M + H]+ C8H16NO7+ LZKNVSNNPRQZJB InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16) (2R,3S,4R,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoic acid CC(=O)NC(C(C(C(CO)O)O)O)C(=O)O -3.400 20831692;16126796;16126797;16126799;5460401;54060595;439414;164578406;18641370 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD-24934 CPD-370);CHEBI:(28655 16948 38440 38439);KEGG:(C01133);PUBCHEM:(20831692 16126796 16126797 16126799 5460401 54060595 439414 164578406 18641370);DSSTox:(DTXSID101279407 DTXSID301269521 DTXSID701294988);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137489287522 238.092 63 1.054 731118386343235811 731117548069582502 265 +1 1 0.121 0.121 -144.289 1.000 1.000 116.306 C10H21NO5 [M + H]+ C10H22NO5+ FNLIMGSWNGWSKU InChI=1S/C10H22NO5/c1-11(2,3)5-6-7(12)8(13)9(14)10(15-4)16-6/h6-10,12-14H,5H2,1-4H3/q+1 Methyl 6-deoxy-6-(trimethylaminio)-alpha-D-glucopyranoside C[N+](C)(C)CC1C(C(C(C(O1)OC)O)O)O -1.900 101651370 PUBCHEM:(101651370) 2 236.150 63 1.055 731118387408589050 731117548111525546 266 +1 1 0.529 0.529 -121.354 1.000 1.000 253.106 C14H21NO7 [M + H]+ C14H22NO7+ CRBKOYNHUIEGNA InChI=1S/C14H21NO7/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3-4,6,15H2 2-[5-(2-aminoethyl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC(=C(C=C1CCN)OC2C(C(C(C(O2)CO)O)O)O)O -1.376 102295887;91521912;10358314;78052236;71295297 COCONUT:(CNP0301627);SUPERNATURAL:(SN0053324);PUBCHEM:(102295887 91521912 10358314 78052236 71295297);PUBMED:(null) 3145794 316.140 64 1.058 731118422997258828 731117548182828718 267 +1 1 0.044 0.044 -822.995 0.797 0.796 146.828 C38H33NO6 [M + Na]+ C38H33NNaO6+ XDDJAAXZFFZTAN InChI=1S/C38H32NO6/c1-43-38-35(42)34-32(41)22-33(25-10-13-26(40)14-11-25)45-36(34)30(37(38)44-21-19-23-6-3-2-4-7-23)15-12-24-8-5-9-28-27(24)16-17-31-29(28)18-20-39-31/h2-11,13-14,16-18,20,33,40H,12,15,19,21-22H2,1H3,(H,41,42)/q-1/p+1 [8-(2-Benzo[e]indol-3-id-6-ylethyl)-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-ylidene]oxidanium COC1=C(C(=C2C(=C1O)C(=[OH+])CC(O2)C3=CC=C(C=C3)O)CCC4=C5C=CC6=C(C5=CC=C4)C=C[N-]6)OCCC7=CC=CC=C7 0.000 163167119 COCONUT:(CNP0468508);PUBCHEM:(163167119) 2097154 622.220 64 1.062 731118513602614489 731117548237354674 268 +1 2 0.397 0.397 -149.495 0.379 0.202 53.753 C14H29NO10 [M + H]+ C14H30NO10+ WLNZNPFFYKZXQY InChI=1S/C14H29NO10/c1-7(19)8(4-16)23-10(6-18)25-13-11(20)9(5-17)24-14(12(13)21)22-3-2-15/h7-14,16-21H,2-6,15H2,1H3 2-(2-Aminoethoxy)-4-[1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,5-diol CC(C(CO)OC(CO)OC1C(C(OC(C1O)OCCN)CO)O)O -4.000 131995119 PUBCHEM:(131995119) 2 372.187 64 1.064 731118415783055911 731117548279297718 269 +1 1 0.041 0.041 -330.916 1.000 0.908 73.890 C17H25NO10 [M + H]+ C17H26NO10+ CREWSAARWKDFND InChI=1S/C17H25NO10/c1-6-13(23)18-14-16(26-10(4)21)15(25-9(3)20)12(7-24-8(2)19)28-17(14)27-11(5)22/h12,14-17H,6-7H2,1-5H3,(H,18,23) [(3S,4S,6S)-3,4,6-triacetyloxy-5-(propanoylamino)oxan-2-yl]methyl acetate CCC(=O)NC1C(C(C(OC1OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C -0.643 4220373;124577693;124671959;124718527;156174554;7122151;7122153;16739064;91867002;90863173;153580097;98277310;98277311;11881198;11881199;11881200;11881201 SUPERNATURAL:(SN0053441);PUBCHEM:(4220373 124577693 124671959 124718527 156174554 7122151 7122153 16739064 91867002 90863173 153580097 98277310 98277311 11881198 11881199 11881200 11881201) 1048578 404.156 64 1.064 731118426101043837 731117548321240762 270 +1 1 0.196 0.260 -178.293 1.000 1.000 82.670 C9H11N3O4 [M + H]+ C9H12N3O4+ PGIQBPZLZVDGHP InChI=1S/C9H11N3O4/c10-3-4-11-8-2-1-6(12(15)16)5-7(8)9(13)14/h1-2,5,11H,3-4,10H2,(H,13,14) 2-(2-Azaniumylethylamino)-5-nitrobenzoate C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)NCCN 0.003 7183567;3143423 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(7183567 3143423) 16777218 226.083 64 1.066 731118388826263812 731117548363183806 271 +1 1 0.027 0.027 -303.845 0.999 1.000 153.968 C11H11N5O4 [M + H]+ C11H12N5O4+ AIZGKHDDSKGRQU InChI=1S/C11H11N5O4/c1-7(17)20-9-2-4-14-8(16(18)19)6-13-11(14)10-12-3-5-15(9)10/h3,5-6,9H,2,4H2,1H3 6-Acetyloxy-3-nitro-5H,6H,7H-diimidazo(1,2-a;2',1'-c)(1,4)diazepine CC(=O)OC1CCN2C(=CN=C2C3=NC=CN13)[N+](=O)[O-] 0.000 42585 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(42585);DSSTox:(DTXSID00973407) 137506062338 278.088 64 1.066 731118393385472282 731117548409321154 272 +1 1 0.149 0.149 -127.144 1.000 0.000 168.271 C11H23NO10 [M + H]+ C11H24NO10+ BGELTFJJYJNMPP InChI=1S/C11H23NO10/c12-3-5(16)9(20)11(21)22-10(3)8(19)7(18)6(17)4(15)2(14)1-13/h2-11,13-21H,1,12H2 1-(3-amino-4,5,6-trihydroxyoxan-2-yl)hexane-1,2,3,4,5,6-hexol C(C(C(C(C(C(C1C(C(C(C(O1)O)O)O)N)O)O)O)O)O)O -5.900 154732309;162914227;162914228 COCONUT:(CNP0183311);SUPERNATURAL:(SN0024643);PUBCHEM:(154732309 162914227 162914228) 3145730 330.140 64 1.069 731118433608848087 731117548451264198 273 +1 3 0.301 0.301 -173.708 0.021 0.333 223.759 C9H13NO8 [M - H4O2 + H]+ C9H10NO6+ OLZYACXKPYASAY InChI=1S/C9H13NO8/c10-4(8(14)15)1-2-7(13)18-5(9(16)17)3-6(11)12/h4-5H,1-3,10H2,(H,11,12)(H,14,15)(H,16,17) 2-[(4S)-4-amino-4-carboxybutanoyl]oxybutanedioic acid C(CC(=O)OC(CC(=O)O)C(=O)O)C(C(=O)O)N -4.100 54157348 BloodExposome:(54157348);PUBCHEM:(54157348);PUBMED:(null) 4194370 228.051 64 1.070 731118396426342728 731117548497401546 274 +1 1 0.023 0.023 -62.982 0.991 0.997 108.507 C4H4ClF3O2S [M + Na]+ C4H4ClF3NaO2S+ AFHUVZKBVGLLST InChI=1S/C4H4ClF3O2S/c1-3(5)2-11(9,10)4(6,7)8/h1-2H2 2-Chloro-3-(trifluoromethylsulfonyl)prop-1-ene C=C(CS(=O)(=O)C(F)(F)F)Cl 1.900 130682692 PUBCHEM:(130682692) 2 230.947 64 1.070 731118400352211322 731117548560316110 275 +1 1 0.127 0.127 -104.529 1.000 0.321 155.349 C12H25NO10 [M + H]+ C12H26NO10+ GBBGLGQWCXYVGD InChI=1S/C12H25NO10/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-12,14-21H,1-3,13H2 1-Amino-4-O-beta-D-galactopyranosyl-1-deoxy-D-glucitol C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CN)O)O)O)O)O)O -5.500 101155929;156493596;15677726;15677728;163573073;58481194 PUBCHEM:(101155929 156493596 15677726 15677728 163573073 58481194);DSSTox:(DTXSID10917352) 137438953474 344.156 64 1.073 731118397621719387 731117548610647762 276 +1 2 0.188 0.188 -122.267 0.044 0.500 250.051 C9H13NO8 [M - H2O + H]+ C9H12NO7+ OLZYACXKPYASAY InChI=1S/C9H13NO8/c10-4(8(14)15)1-2-7(13)18-5(9(16)17)3-6(11)12/h4-5H,1-3,10H2,(H,11,12)(H,14,15)(H,16,17) 2-[(4S)-4-amino-4-carboxybutanoyl]oxybutanedioic acid C(CC(=O)OC(CC(=O)O)C(=O)O)C(C(=O)O)N -4.100 54157348 BloodExposome:(54157348);PUBCHEM:(54157348);PUBMED:(null) 4194370 246.061 64 1.074 731118408594018754 731117548673562326 277 +1 1 0.047 0.047 -72.625 1.000 1.000 45.509 C4H5O5P [M + K]+ C4H5KO5P+ AKMINQWXCPCNPK InChI=1S/C4H5O5P/c5-3(4(6)7)1-2-10(8)9/h1-2H2,(H,6,7) Deamino alpha-keto demethylphosphinothricin C(CP(=O)=O)C(=O)C(=O)O -2.000 45479324;45479325 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(45479324 45479325);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 50331714 202.952 64 1.074 731118386888495344 731117548732282586 278 +1 2 0.510 0.510 -101.734 0.016 0.671 99.928 C10H15N5O5 [M + H]+ C10H16N5O5+ JJABAGWVXMBCII InChI=1S/C10H15N5O5/c11-10(19)7-8(12-2-14-10)15(3-13-7)9-6(18)5(17)4(1-16)20-9/h2-6,9,16-19H,1,11H2,(H,12,14) (6R)-6-Hydroxy-1,6-dihydroadenosine C1=NC(C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O)(N)O -4.000 53958091;23617997 PUBCHEM:(53958091 23617997) 2 286.114 64 1.075 731118403237892519 731117548778419934 279 +1 1 0.575 0.575 -25.619 1.000 1.000 201.025 C7H11NO6S [M + H]+ C7H12NO6S+ XPKKFTKCRVIDAG InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14) 2-[(2-amino-2-carboxyethyl)sulfanyl]butanedioic acid C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O -3.600 108254773;137333893;145866981;10037149;25060473;10105568;10263540;10466673;169591 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029418);MiMeDB:(MMDBc0056294);BloodExposome:(25060473);SUPERNATURAL:(SN0436458);MESH:(169591 25060473);PUBCHEM:(108254773 137333893 145866981 10037149 25060473 10105568 10263540 10466673 169591);COCONUT:(CNP0307430);METACYC:(CPD8J2-27);CHEBI:(144907 143133 157780);DSSTox:(DTXSID00955869);LOTUS:(Q27458864 Q105338576);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138838804590 238.038 65 1.075 731118394039783717 731117548824557282 280 +1 1 0.096 0.096 -446.501 0.996 0.922 80.826 C14H23NO9 [M + H]+ C14H24NO9+ SFLHILWYFJEXOJ InChI=1S/C14H23NO9/c1-6-4-14(22,13(20)21)24-12(11(19)7(2)16)10(6)15-9(18)5-23-8(3)17/h6-7,10-12,16,19,22H,4-5H2,1-3H3,(H,15,18)(H,20,21) 5-[2-(acetyloxy)acetamido]-6-(1,2-dihydroxypropyl)-2-hydroxy-4-methyloxane-2-carboxylic acid CC1CC(OC(C1NC(=O)COC(=O)C)C(C(C)O)O)(C(=O)O)O -1.100 162995679;162995680 COCONUT:(CNP0269036);SUPERNATURAL:(SN0344029);PUBCHEM:(162995679 162995680) 3145730 350.145 65 1.075 731118439577342759 731117548879083238 281 +1 1 0.018 0.018 -90.118 0.738 0.995 46.324 C3H5ClN2O4S [M + K]+ C3H5ClKN2O4S+ KCGHNJPVGKMCIY InChI=1S/C3H5ClN2O4S/c4-3-5-1-2-6(3)10-11(7,8)9/h1-2H2,(H,7,8,9) (2-Chloro-4,5-dihydroimidazol-1-yl) hydrogen sulfate C1CN(C(=N1)Cl)OS(=O)(=O)O -0.400 140332980 PUBCHEM:(140332980) 2 238.928 65 1.076 731118412234674693 731117548925220586 282 +1 1 0.706 0.978 -109.352 1.000 1.000 78.713 C11H13NO6 [M + H]+ C11H14NO6+ PUEDDPCUCPRQNY InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1 2,4,5,6-tetradeuterio-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate C1=CC(=C[N+](=C1)C2C(C(C(O2)CO)O)O)C(=O)O -1.100 58879775;4636295;124390020;15199179;156588225;25203005;148786322;71751026;71751027;68067414;68105683;166147355;161233;161234 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0006809 HMDB0304540);MiMeDB:(MMDBc0000617 MMDBc0055769);BloodExposome:(161233);SUPERNATURAL:(SN0295280 SN0295281);MESH:(161233);FooDB:(FDB024094 FDB031293);PUBCHEM:(58879775 4636295 124390020 15199179 156588225 25203005 148786322 71751026 71751027 68067414 68105683 166147355 161233 161234);METACYC:(CPD-8259);PLANTCYC:(CPD-8259);CHEBI:(58527 27748);KEGG:(C05841);DSSTox:(DTXSID20938912);LOTUS:(Q115966238 Q27103299 Q27125847);YMDB:(YMDB00157);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139373775214 256.082 65 1.078 731118396002718011 731117548983940846 283 +1 1 0.400 0.400 -251.122 1.000 1.000 256.303 C13H19NO6 [M + H]+ C13H20NO6+ BQRRQISPSWTJIH InChI=1S/C13H19NO6/c14-8-4-2-1-3-7(8)6-19-13-12(18)11(17)10(16)9(5-15)20-13/h1-4,9-13,15-18H,5-6,14H2 2-[(2-aminophenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC=C(C(=C1)COC2C(C(C(C(O2)CO)O)O)O)N -1.013 76900303;102220567;162962078 COCONUT:(CNP0233241);SUPERNATURAL:(SN0032853);MESH:(102220567);PUBCHEM:(76900303 102220567 162962078);PUBMED:(null) 3145798 286.129 65 1.078 731118423777399382 731117549030078194 284 +1 1 0.195 0.195 -135.205 1.000 1.000 181.606 C8H14N2O4S [M + H]+ C8H15N2O4S+ GXEFLMSEGCZSFI InChI=1S/C8H14N2O4S/c1-5(7(11)12)10-2-3-15-4-6(9)8(13)14/h6H,2-4,9H2,1H3,(H,11,12)(H,13,14) (2R)-2-Azanyl-3-[2-[(E)-(1-oxidanyl-1-oxidanylidene-propan-2-ylidene)amino]ethylsulfanyl]propanoic acid CC(=NCCSCC(C(=O)O)N)C(=O)O -3.200 137349657 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(137349657) 16777218 235.075 65 1.079 731118402701021584 731117549080409846 285 +1 1 0.043 0.043 -93.753 0.734 0.722 20.193 C4H6Cl2O3 [M + K]+ C4H6Cl2KO3+ FWIGIASHGJFYOL InChI=1S/C4H6Cl2O3/c1-8-3(7)4(5,6)9-2/h1-2H3 Methyl 2,2-dichloro-2-methoxyacetate COC(=O)C(OC)(Cl)Cl 1.200 2724502 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(2724502);DSSTox:(DTXSID60938794) 137506062338 210.933 65 1.082 731118433596265164 731117549185267454 287 +1 1 0.220 0.220 -158.864 1.000 1.000 147.775 C8H15NO5 [M + H]+ C8H16NO5+ MQANMGTXMZAGOA InChI=1S/C8H15NO5/c1-5(11)4-7(12)9-6(2-3-10)8(13)14/h5-6,10-11H,2-4H2,1H3,(H,9,12)(H,13,14) (2S)-4-hydroxy-2-[[(3R)-3-hydroxybutanoyl]amino]butanoate CC(CC(=O)NC(CCO)C(=O)O)O -1.500 129864599;21337744;90657157;90657158 METACYC:(CPD-10801);PUBCHEM:(129864599 21337744 90657157 90657158);PUBMED:(null) 2114 206.103 65 1.084 731118413421662749 731117549281736454 289 +1 3 0.075 0.075 -72.585 0.033 0.034 69.283 C6H8O7S2 [M + H]+ C6H9O7S2+ BGZRVFKEXGIKPG InChI=1S/C6H8O7S2/c7-5-1-3-6(4-2-5,14(8,9)10)15(11,12)13/h1-3,7H,4H2,(H,8,9,10)(H,11,12,13) 4-Hydroxycyclohexa-2,4-diene-1,1-disulfonic acid C1C=C(C=CC1(S(=O)(=O)O)S(=O)(=O)O)O -1.200 139805193 PUBCHEM:(139805193) 2 256.977 65 1.087 731118417351725634 731117549374011150 291 +1 1 0.239 0.239 -224.321 0.958 0.500 116.977 C15H19NO9 [M + H]+ C15H20NO9+ BIPVNAMHZSJSBW InChI=1S/C15H19NO9/c16-8(13(20)21)5-6-1-3-7(4-2-6)24-15-11(19)9(17)10(18)12(25-15)14(22)23/h1-4,8-12,15,17-19H,5,16H2,(H,20,21)(H,22,23) (2S,3S,4S,5R)-6-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid C1=CC(=CC=C1CC(C(=O)O)N)OC2C(C(C(C(O2)C(=O)O)O)O)O -3.300 90933349 PUBCHEM:(90933349);PUBMED:(null) 66 358.114 65 1.087 731118423777399392 731117549415954194 292 +1 1 0.265 0.265 -158.746 1.000 1.000 147.258 C10H18N2O6 [M + H]+ C10H19N2O6+ UXZAXFPFSQRZOZ InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18) Ornaline C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN -5.900 4474580;102061405;162850530;90658348;54378076;439547 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0112715);HMDB:(HMDB0029437);METACYC:(CPD-15816);CHEBI:(133921 4219);SUPERNATURAL:(SN0383110);KEGG:(C01683);PUBCHEM:(4474580 102061405 162850530 90658348 54378076 439547);DSSTox:(DTXSID001243308);LOTUS:(Q100980887);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760868714 263.124 65 1.088 731118402952679836 731117549457897238 293 +1 1 0.344 0.344 -42.891 0.981 0.971 44.440 C17H30O15 [M + Na]+ C17H30NaO15+ DNQWDIOOCJATNO InChI=1S/C17H30O15/c18-1-5-7(20)9(22)11(24)16(30-5)29-3-6-8(21)10(23)12(25)17(31-6)32-14-4(19)2-28-15(27)13(14)26/h4-27H,1-3H2 2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxane-3,4,5-triol C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O -6.300 162973084;162973085;162973086;91845461 COCONUT:(CNP0244733);SUPERNATURAL:(SN0070552);PUBCHEM:(162973084 162973085 162973086 91845461) 3145730 497.149 65 1.088 731118429527790238 731117549541783326 295 +1 2 0.058 0.058 -792.505 0.048 0.497 93.850 C18H26N4O11 [M + H3N + H]+ C18H30N5O11+ MGKUNJNYGALFSO InChI=1S/C18H26N4O11/c1-6-4-22(10(25)3-9(6)24)16-13(27)12(26)14(33-16)11(17(29)30)21-15(28)8(19)2-7(23)5-32-18(20)31/h4,7-8,11-14,16,23,26-27H,2-3,5,19H2,1H3,(H2,20,31)(H,21,28)(H,29,30) Polyoxin P CC1=CN(C(=O)CC1=O)C2C(C(C(O2)C(C(=O)O)NC(=O)C(CC(COC(=O)N)O)N)O)O -6.100 163035471 COCONUT:(CNP0315004);SUPERNATURAL:(SN0224982);PUBCHEM:(163035471);LOTUS:(Q105163386) 271581186 492.193 65 1.088 731118444950246240 731117549499840282 294 +1 1 0.449 0.449 -94.320 1.000 0.992 132.629 C14H19NO8 [M + H]+ C14H20NO8+ WIIDBJNWXCWLKF InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2 Lithospermoside C1=CC(=CC#N)C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O -3.300 124932699;124932700;124932701;124932702;163190771;163195614;16043519;5458588;101613227;162972387;162972388;162972389;6079060;6436829;6440471;10065132;91884811;431252;46940375;72735122;138107454;132587050 COCONUT:(CNP0244005);CHEBI:(81324);SUPERNATURAL:(SN0411050);KEGG:(C17771);MESH:(431252 5458588 6436829 10065132 91884811 101613227 138107454);PUBCHEM:(124932699 124932700 124932701 124932702 163190771 163195614 16043519 5458588 101613227 162972387 162972388 162972389 6079060 6436829 6440471 10065132 91884811 431252 46940375 72735122 138107454 132587050);DSSTox:(DTXSID101317116);LOTUS:(Q105306251 Q105306250 Q105306254 Q105306253 Q27155262);PUBMED:(null);KNAPSACK:(WIIDBJNWXCWLKF-UHFFFAOYSA-N) 137710535030 330.119 65 1.088 731118451082318801 731117549587920674 296 +1 1 0.083 0.037 -290.973 1.000 1.000 116.867 C14H17NO7 [M + H]+ C14H18NO7+ RSMOYVJMDHSTEV InChI=1S/C14H17NO7/c15-5-9(17)7-1-3-8(4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2 P-Glucosyloxymandelonitrile C1=CC(=CC=C1C(C#N)O)OC2C(C(C(C(O2)CO)O)O)O -1.082 4479449;87265795;154497751;162956437;441465 COCONUT:(CNP0227389);CHEBI:(10626);SUPERNATURAL:(SN0334071);KEGG:(C08330);PUBCHEM:(4479449 87265795 154497751 162956437 441465);DSSTox:(DTXSID80331581);KNAPSACK:(RSMOYVJMDHSTEV-UHFFFAOYSA-N) 137442099506 312.108 65 1.089 731118411966239226 731117549634058022 297 +1 1 0.043 0.043 -263.344 1.000 0.993 82.585 C17H23NO9 [M + H]+ C17H24NO9+ NOXLEHNRIYFCQH InChI=1S/C17H23NO9/c1-9(19)23-8-14-16(25-11(3)21)17(26-12(4)22)15(24-10(2)20)13(27-14)6-5-7-18/h13-17H,5-6,8H2,1-4H3 3-(2-O,3-O,4-O,6-O-Tetraacetyl-alpha-D-glucopyranosyl)propanenitrile CC(=O)OCC1C(C(C(C(O1)CCC#N)OC(=O)C)OC(=O)C)OC(=O)C -0.057 102518539;163207555;14159409;14159412;100980841;100980846;140898283;92273132;92273171;92273183;10916008;353246 PUBCHEM:(102518539 163207555 14159409 14159412 100980841 100980846 140898283 92273132 92273171 92273183 10916008 353246) 2 386.145 65 1.089 731118435995407098 731117549726332718 299 +1 1 0.489 0.489 -199.063 1.000 1.000 119.425 C9H16N2O4 [M + H]+ C9H17N2O4+ XUYANFPPYJSBPU InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15) 2,5-diacetamidopentanoic acid CC(=O)NCCCC(C(=O)O)NC(=O)C -0.780 92215527;10398396;65977;122164814 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0287232);NORMAN:(NS00089468);HMDB:(HMDB0240345 HMDB0242108);MiMeDB:(MMDBc0000748);CHEBI:(133217 133209);SUPERNATURAL:(SN0440794);PUBCHEM:(92215527 10398396 65977 122164814);DSSTox:(DTXSID50960387) 138532880426 217.119 65 1.090 731118437597631261 731117549772470066 300 +1 1 0.080 0.080 -267.368 1.000 1.000 98.445 C12H18N4O4S [M + Na]+ C12H18N4NaO4S+ DITVJGUDWJNEGT InChI=1S/C12H18N4O4S/c1-7(17)5-15-12(20)9(6-21)16-11(19)3-2-8(14)10(18)4-13/h8-9,17,21H,1-3,5-6,14H2,(H,15,20)(H,16,19) 2-Amino-5-[[1-(2-hydroxyprop-2-enylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl cyanide C=C(CNC(=O)C(CS)NC(=O)CCC(C(=O)C#N)N)O -1.700 142946543 PUBCHEM:(142946543) 2 337.094 65 1.090 731118425962631794 731117549814413110 301 +1 1 0.098 0.098 -210.711 0.982 0.781 48.484 C11H18N2O6 [M + H]+ C11H19N2O6+ JUHMDCQKNGDTCV InChI=1S/C11H18N2O6/c14-8(2-1-3-10(16)17)12-6-7-13-9(15)4-5-11(18)19/h1-7H2,(H,12,14)(H,13,15)(H,16,17)(H,18,19) 5-({2-[(3-Carboxypropanoyl)amino]ethyl}amino)-5-oxopentanoic acid C(CC(=O)NCCNC(=O)CCC(=O)O)CC(=O)O -1.900 137350165 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(137350165) 16777218 275.124 66 1.092 731118439740920626 731117549856356154 302 +1 1 0.872 0.872 -126.763 1.000 1.000 146.989 C19H29NO11 [M + H]+ C19H30NO11+ VJQJJLMACGGKEN InChI=1S/C19H29NO11/c20-17(8-4-2-1-3-5-8)31-19-16(27)14(25)12(23)10(30-19)7-28-18-15(26)13(24)11(22)9(6-21)29-18/h1-5,9-19,21-27H,6-7,20H2 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(R)-amino(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC=C(C=C1)C(N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -3.500 131801329 PUBCHEM:(131801329) 2 448.182 66 1.093 731118516077253870 731117549915076414 303 +1 1 0.827 0.718 -26.087 1.000 0.829 98.829 C14H25NO10 [M + H]+ C14H26NO10+ TUXVLTYUDHJDAL InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17) D-Fuc(?1-3)GlcNAc CC1C(C(C(C(O1)OC2C(C(OC(C2O)CO)O)NC(=O)C)O)O)O -3.700 4218710;124835437;124835438;124835439;53239753;52921582;156615987;140517344;70678824;92222385;25060428;91847174;91847998;91848332;91849107;91850512;91851656;91853332;91855341;91862354;91862667;91862802;54335121;45480557 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD197R-8);CHEBI:(62181 59355 155347 62276 67166 147801);SUPERNATURAL:(SN0360699);PUBCHEM:(4218710 124835437 124835438 124835439 53239753 52921582 156615987 140517344 70678824 92222385 25060428 91847174 91847998 91848332 91849107 91850512 91851656 91853332 91855341 91862354 91862667 91862802 54335121 45480557);DSSTox:(DTXSID901142034);PUBMED:(null) 137456781410 368.156 66 1.094 731118428386939528 731117550049294154 306 +1 1 0.606 0.606 -134.811 0.996 0.993 55.807 C9H21NO7 [M + H]+ C9H22NO7+ OASXZMKQBLHHMN InChI=1S/C9H21NO7/c10-1-5(12)3-17-4-7(14)9(16)8(15)6(13)2-11/h5-9,11-16H,1-4,10H2 1-O-(3-Amino-2-hydroxypropyl)-D-glucitol C(C(COCC(C(C(C(CO)O)O)O)O)O)N -4.600 74935213;44152736 NORMAN:(NS00064156);PUBCHEM:(74935213 44152736);DSSTox:(DTXSID20916836) 137439215618 256.139 66 1.094 731118431486530229 731117550091237198 307 +1 1 0.053 0.053 -175.905 0.997 0.997 103.916 C8H10N4O3 [M + Na]+ C8H10N4NaO3+ BYXCFUMGEBZDDI InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) 1,3,7-Trimethylurate CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C -0.941 53442267;51374237;131668193;79437;71433761 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002123);MiMeDB:(MMDBc0000582);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(79437);SUPERNATURAL:(SN0039258);MESH:(79437);FooDB:(FDB030187);PUBCHEM:(53442267 51374237 131668193 79437 71433761);COCONUT:(CNP0137100);NORMAN:(NS00015701);METACYC:(CPD-12480);PLANTCYC:(CPD-12480);CHEBI:(691622);KEGG:(C16361);DSSTox:(DTXSID30849545 DTXSID50202496);LOTUS:(Q18343388);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139443177838 233.064 66 1.095 731118430819635882 731117550137374546 308 +1 1 0.415 0.415 -103.386 1.000 0.987 187.259 C15H21NO8 [M + H]+ C15H22NO8+ JZAFZYMRELRTKL InChI=1S/C15H21NO8/c16-9(14(21)22)5-7-1-3-8(4-2-7)23-15-13(20)12(19)11(18)10(6-17)24-15/h1-4,9-13,15,17-20H,5-6,16H2,(H,21,22) 2-amino-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoic acid C1=CC(=CC=C1CC(C(=O)O)N)OC2C(C(C(C(O2)CO)O)O)O -1.516 53463618;101675814;138964288;193760;44421835;44421836;44421842;44421843;44421844;44421849 COCONUT:(CNP0332753);SUPERNATURAL:(SN0179167);MESH:(193760);PUBCHEM:(53463618 101675814 138964288 193760 44421835 44421836 44421842 44421843 44421844 44421849);PUBMED:(null) 3145798 344.135 66 1.095 731118447332610962 731117550183511894 309 +1 1 0.365 0.365 -135.493 1.000 1.000 229.257 C8H12N2O3S [M + H]+ C8H13N2O3S+ NGHVIOIJCVXTGV InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13) 6-Aminopenicillanic Acid CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C -0.998 21680703;9837511;6560144;6560145;5129406;5460277;16394535;135080889;154254070;163802628;22804791;23615213;23617052;7017979;7017980;7057887;7059389;7059390;7059391;7061085;7061086;162642341;6101751;20255963;70607824;54109836;1548905;1548906;10987686;162;11082;121401;12228589;12228590;12228591;12228593;12228594 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0060618);MiMeDB:(MMDBc0016197);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(11082);SUPERNATURAL:(SN0244760);MESH:(11082);PUBCHEM:(21680703 9837511 6560144 6560145 5129406 5460277 16394535 135080889 154254070 163802628 22804791 23615213 23617052 7017979 7017980 7057887 7059389 7059390 7059391 7061085 7061086 162642341 6101751 20255963 70607824 54109836 1548905 1548906 10987686 162 11082 121401 12228589 12228590 12228591 12228593 12228594);COCONUT:(CNP0124026);NORMAN:(NS00011463);CHEBI:(30938 57869 16705);KEGG:(C02954);DSSTox:(DTXSID301045181 DTXSID7046097 DTXSID90923310);LOTUS:(Q2823234);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138906173806 217.065 66 1.098 731118550176945619 731117550233843546 310 +1 1 0.580 0.654 -117.098 1.000 1.000 91.677 C10H16N2O7 [M + H]+ C10H17N2O7+ OWQDWQKWSLFFFR InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19) Gamma-Glu-Glu C(CC(=O)NC(CCC(=O)O)C(=O)O)C(C(=O)O)N -4.300 22385882;87289628;7006459;7018227;7018228;70698356;88051949;558343;148549432;141613578;131675934;11369406;92865;453622 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0011737 HMDB0250751);MiMeDB:(MMDBc0000454);BloodExposome:(453622 92865);SUPERNATURAL:(SN0277166);MESH:(92865 7006459);FooDB:(FDB028415);PUBCHEM:(22385882 87289628 7006459 7018227 7018228 70698356 88051949 558343 148549432 141613578 131675934 11369406 92865 453622);COCONUT:(CNP0372751);NORMAN:(NS00015098);METACYC:(CPD-23012 GAMMA-GLUTAMYL-D-GLUTAMATE);CHEBI:(191239 73705 71681 133622 71683);KEGG:(C05282);DSSTox:(DTXSID20912237);LOTUS:(Q27143983);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139375937902 277.104 66 1.100 731118552131491305 731117550275786590 311 +1 1 0.617 0.617 -111.387 1.000 0.994 96.292 C14H18O9 [M + H]+ C14H19O9+ RWNMKVWJIWFKJP InChI=1S/C14H18O9/c1-6-13(8(16)3-4-20-6)23-14-12(19)11(18)10(17)9(22-14)5-21-7(2)15/h3-4,9-12,14,17-19H,5H2,1-2H3 {3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl}methyl acetate CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)C)O)O)O -1.400 85394544;11088814 COCONUT:(CNP0152136);SUPERNATURAL:(SN0337121);PUBCHEM:(85394544 11088814);LOTUS:(Q105246627) 271581186 331.103 66 1.102 731118435949269744 731117550317729634 312 +1 1 0.635 0.635 -27.613 0.999 0.997 80.854 C24H40O20 [M + H]+ C24H41O20+ RUUUZIDUHDHTSK InChI=1S/C24H40O20/c25-1-5-9(29)10(30)13(33)21(37-5)41-17-6(2-26)38-22(14(34)11(17)31)42-18-7(3-27)39-23(15(35)12(18)32)43-19-8(4-28)40-24-20(44-24)16(19)36/h5-36H,1-4H2 2-[6-[4,5-Dihydroxy-6-[[5-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC5C(C4O)O5)CO)CO)CO)O)O)O)O -8.000 145050600 PUBCHEM:(145050600) 2 649.220 66 1.102 731118437572465426 731117550401615722 314 +1 1 0.014 0.014 -135.243 0.580 0.368 151.037 C5H12N4O5 [M + K]+ C5H12KN4O5+ UAWJWEFPRQYECS InChI=1S/C5H12N4O5/c6-1-2-14-9-3(7-4(10)11)8-5(12)13/h3,7-9H,1-2,6H2,(H,10,11)(H,12,13) [(2-Aminoethoxyamino)-(carboxyamino)methyl]carbamic acid C(CONC(NC(=O)O)NC(=O)O)N -6.600 87415505 PUBCHEM:(87415505) 2 247.043 66 1.103 731118445122212721 731117550439364462 315 +1 1 0.672 0.672 -129.314 1.000 1.000 153.117 C10H16N2O5 [M + H]+ C10H17N2O5+ YBTCBQBIJKGSJP InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17) C1CC(N(C1)C(=O)C(CCC(=O)O)N)C(=O)O -1.150 64889718;14647617;11218768;79001411;44369101 COCONUT:(CNP0475451);HMDB:(HMDB0028827);CHEBI:(73508);SUPERNATURAL:(SN0445994);FooDB:(FDB111869);PUBCHEM:(64889718 14647617 11218768 79001411 44369101);DSSTox:(DTXSID701314489);LOTUS:(Q27140588);GNPS:(CCMSLIB00003136170);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138280964202 245.114 66 1.103 731118440877577021 731117550485501810 316 +1 2 0.022 0.022 -327.346 0.249 0.331 58.458 C26H22N2O6 [M + H]+ C26H23N2O6+ OJETUJZMPJDQAZ InChI=1S/C26H22N2O6/c1-33-25(31)18-12-6-8-14-21(18)27-23(29)20(16-17-10-4-3-5-11-17)24(30)28-22-15-9-7-13-19(22)26(32)34-2/h3-16H,1-2H3,(H,27,29)(H,28,30) Benzoic acid, 2,2'-((1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl)diiino)bis-, dimethyl ester COC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC 5.000 3071102 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3071102);DSSTox:(DTXSID90236250) 137506062338 459.155 66 1.103 731118449605923755 731117550527444854 317 +1 1 0.655 0.687 -27.569 1.000 1.000 178.408 C8H12N2O7 [M + H]+ C8H13N2O7+ FRYULLIZUDQONW InChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17) Asp-Asp C(C(C(=O)NC(CC(=O)O)C(=O)O)N)C(=O)O -5.000 6992368;87433801;92146513;91974017;165339659;18396688;332965;471583;44368894 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0082606);HMDB:(HMDB0028749);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(471583 332965);CHEBI:(73446 174279);SUPERNATURAL:(SN0093997);MESH:(471583);FooDB:(FDB111804);PUBCHEM:(6992368 87433801 92146513 91974017 165339659 18396688 332965 471583 44368894);LOTUS:(Q27140532);PUBMED:(null) 896532590 249.072 66 1.104 731118453028475890 731117550573582202 318 +1 1 0.261 0.261 -104.345 1.000 1.000 151.686 C7H10N2O6 [M + H]+ C7H11N2O6+ PQQSLUKHWARFOI InChI=1S/C7H10N2O6/c10-3-8-2-5(11)9-4(7(14)15)1-6(12)13/h3-4H,1-2H2,(H,8,10)(H,9,11)(H,12,13)(H,14,15) 2-[(2-Formamidoacetyl)amino]butanedioic acid C(C(C(=O)O)NC(=O)CNC=O)C(=O)O -2.000 87535421;140997827 PUBCHEM:(87535421 140997827) 2 219.062 66 1.105 731118451258479590 731117550615525246 319 +1 2 0.043 0.043 -294.185 0.133 0.208 29.989 C15H14F2N4O2 [M + H]+ C15H15F2N4O2+ VZNOTQXWDLWJSQ InChI=1S/C15H14F2N4O2/c16-9-2-1-3-10(17)12(9)14(22)20-11-7-19-21-13(11)15(23)18-6-8-4-5-8/h1-3,7-8H,4-6H2,(H,18,23)(H,19,21)(H,20,22) C1CC1CNC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3F)F 2.200 24971318 PUBCHEMANNOTATIONBIO;PUBCHEM:(24971318);PUBMED 16777282 321.116 66 1.107 731118443868115785 731117550695217030 321 +1 1 0.114 0.114 -107.682 0.987 0.998 92.736 C8H17NO3S [M + Na]+ C8H17NNaO3S+ ZNARBHNZBYVWMK InChI=1S/C8H17NO3S/c1-3-4-12-5-6-13(10,11)7-8(2)9/h9H,3-7H2,1-2H3 1-(2-Propoxyethylsulfonyl)propan-2-imine CCCOCCS(=O)(=O)CC(=N)C 0.200 54555741 PUBCHEM:(54555741) 2 230.081 66 1.108 731118446590219131 731117550737160074 322 +1 1 0.058 0.058 -176.246 0.986 0.998 37.503 C12H11N5O3 [M + H]+ C12H12N5O3+ NQTWYHFMDIQHNF InChI=1S/C12H11N5O3/c1-16-11(6-7-14-16)12(18)15-13-8-9-4-2-3-5-10(9)17(19)20/h2-8H,1H3,(H,15,18) 2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-3-carboxamide CN1C(=CC=N1)C(=O)NN=CC2=CC=CC=C2[N+](=O)[O-] 1.300 6884358;5419510;920434 CHEBI:(112857);PUBCHEM:(6884358 5419510 920434);PUBMED 98 274.093 67 1.109 731118450851632069 731117550779103118 323 +1 1 0.053 0.053 -306.758 1.000 1.000 77.448 C24H27N5O7S2 [M + K]+ C24H27KN5O7S2+ FDMMDDNIKBEULC InChI=1S/C24H27N5O7S2/c1-5-36-15-23-25-16(2)14-24(28-23)29(37(32,33)21-10-6-19(7-11-21)26-17(3)30)38(34,35)22-12-8-20(9-13-22)27-18(4)31/h6-14H,5,15H2,1-4H3,(H,26,30)(H,27,31) n,n'-[{[2-(Ethoxymethyl)-6-methyl-4-pyrimidinyl]imino}bis(sulfonyl-4,1-phenylene)]diacetamide CCOCC1=NC(=CC(=N1)N(S(=O)(=O)C2=CC=C(C=C2)NC(=O)C)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C)C 1.200 2218996 PUBCHEM:(2218996) 2 600.099 67 1.109 731118680045181718 731117550821046162 324 +1 1 0.816 0.816 -112.819 1.000 1.000 75.346 C10H15N3O5 [M + H]+ C10H16N3O5+ TWYMPBNGGPJTCF InChI=1S/C10H15N3O5/c1-6(2)10(18)13-4-8(15)11-3-7(14)12-5-9(16)17/h1,3-5H2,2H3,(H,11,15)(H,12,14)(H,13,18)(H,16,17) N-(2-Methylacryloyl)glycylglycylglycine CC(=C)C(=O)NCC(=O)NCC(=O)NCC(=O)O -1.200 20493960 PUBCHEM:(20493960);DSSTox:(DTXSID50608070) 137438953474 258.109 67 1.112 731118453863142408 731117550858794902 325 +1 1 0.297 0.297 -176.568 1.000 1.000 236.072 C9H13NO4 [M + H]+ C9H14NO4+ BQVZICWQBFTOJX InChI=1S/C9H13NO4/c1-3-2-9(10,8(13)14)6-4(3)5(6)7(11)12/h3-6H,2,10H2,1H3,(H,11,12)(H,13,14) (1S,2S,4R,5R,6S)-2-Amino-4-methyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid CC1CC(C2C1C2C(=O)O)(C(=O)O)N -2.800 146034865;10081472;11310142;11344646;11481048;45089520;98137213;49823824;49824255;90488822 PUBCHEMANNOTATIONBIO:(null);MESH:(45089520 49823824);PUBCHEM:(146034865 10081472 11310142 11344646 11481048 45089520 98137213 49823824 49824255 90488822);PUBMED:(null) 16777286 200.092 67 1.112 731118454962050078 731117550900737946 326 +1 3 0.011 0.011 -268.650 0.030 0.009 32.150 C26H20N2O6 [M + H]+ C26H21N2O6+ BFNFDDZOFCRJTI InChI=1S/C26H20N2O6/c29-16-2-6-25(31)27-19-8-12-21(13-9-19)33-23-4-1-5-24(18-23)34-22-14-10-20(11-15-22)28-26(32)7-3-17-30/h1-18H,(H,27,31)(H,28,32) (Z)-4-oxo-N-[4-[3-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenoxy]phenoxy]phenyl]but-2-enamide C1=CC(=CC(=C1)OC2=CC=C(C=C2)NC(=O)C=CC=O)OC3=CC=C(C=C3)NC(=O)C=CC=O 2.700 73755226 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(73755226);PUBMED:(null) 16777282 457.139 67 1.112 731118468853585024 731117550942680990 327 +1 1 0.907 0.907 -45.299 1.000 0.996 82.789 C14H22O11 [M + H]+ C14H23O11+ SJZINBUAZJPPJZ InChI=1S/C14H22O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h1,5-21H,3-4H2 (2S,4S,5R)-2-[(3S,4R,6S)-6-ethynoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol C#COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -3.600 58498438;89981081;68201113;68206404 PUBCHEM:(58498438 89981081 68201113 68206404) 2 367.124 67 1.116 731118686215002990 731117550984624034 328 +1 1 0.091 0.091 -120.669 1.000 1.000 76.162 C10H12N2O6 [M + H]+ C10H13N2O6+ MBCPTPPBFNMYRD InChI=1S/C10H12N2O6/c1-2-12-5-6(4-11-12)3-10(7(13)14,8(15)16)9(17)18/h4-5H,2-3H2,1H3,(H,13,14)(H,15,16)(H,17,18) 2-(1-Ethylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid CCN1C=C(C=N1)CC(C(=O)O)(C(=O)O)C(=O)O -0.300 91480252 PUBCHEM:(91480252) 2 257.077 67 1.119 731118454131577875 731117551022372774 329 +1 1 0.368 0.368 -154.028 1.000 1.000 87.689 C10H12N2O4 [M + H]+ C10H13N2O4+ BBKYXHDUYXDDMX InChI=1S/C10H12N2O4/c13-9(14)5-11-7-2-1-3-8(4-7)12-6-10(15)16/h1-4,11-12H,5-6H2,(H,13,14)(H,15,16) C1=CC(=CC(=C1)NCC(=O)O)NCC(=O)O 0.345 7053485;2749835 COCONUT:(CNP0438767);SUPERNATURAL:(SN0021036);PUBCHEM:(7053485 2749835) 3145730 225.087 67 1.119 731118458401379385 731117551064315818 330 +1 1 0.205 0.205 -170.413 0.981 0.972 63.825 C12H13NO9 [M + H]+ C12H14NO9+ QSUILVWOWLUOEU InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18) p-nitrophenyl-alpha-D-glucuronide C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O -0.200 9839868;6575976;6575977;40427320;40488272;40488274;53384364;94029854;146675993;16396597;22788341;7004308;7077567;7077568;7077569;95566317;92449947;3291162;25424745;90658735;1801603;1801604;1801606;1801607;149093133;82565;90471871;44120050;24802394 PUBCHEMANNOTATIONBIO;NORMAN:(NS00053460 NS00116760);HMDB:(HMDB0244304);BloodExposome:(3291162 22788341 82565 44134859);METACYC:(CPD-13 CPD-15240);CHEBI:(90146);SUPERNATURAL:(SN0314264);MESH:(82565 3291162);PUBCHEM:(9839868 6575976 6575977 40427320 40488272 40488274 53384364 94029854 146675993 16396597 22788341 7004308 7077567 7077568 7077569 95566317 92449947 3291162 25424745 90658735 1801603 1801604 1801606 1801607 149093133 82565 90471871 44120050 24802394);DSSTox:(DTXSID20693695 DTXSID50391117 DTXSID80209670);PUBCHEMANNOTATIONDRUG;PUBMED 137494792302 316.067 67 1.120 731118444090413908 731117551144007598 331 +1 1 -Infinity -Infinity -165.580 0.995 0.048 106.671 C12H27NO8 [M + H]+ C12H28NO8+ JWXOGFHPWSMJQE InChI=1S/C12H27NO8/c1-8(3-13)21-11(9(16)4-14)6-19-7-20-12(18-2)10(17)5-15/h8-12,14-17H,3-7,13H2,1-2H3 (2S)-3-[(2R)-1-aminopropan-2-yl]oxy-4-[[(2R)-2,3-dihydroxy-1-methoxypropoxy]methoxy]butane-1,2-diol CC(CN)OC(COCOC(C(CO)O)OC)C(CO)O -3.100 89190102 PUBCHEM:(89190102) 2 314.182 67 1.122 731118449488483231 731117551206922162 332 +1 1 0.406 0.406 -160.924 1.000 1.000 181.798 C10H19NO5 [M + H]+ C10H20NO5+ JBPZSZJTQKHKPN InChI=1S/C10H19NO5/c12-4-5-8(14)10(16)9(15)7-6(13)2-1-3-11(5)7/h5-10,12-16H,1-4H2 (1S,9abeta)-1alpha,2beta,3alpha,9alpha-Tetrahydroxyoctahydro-2H-quinolizine-4beta-methanol C1CC(C2C(C(C(C(N2C1)CO)O)O)O)O -1.900 67756498;57312069 PUBCHEM:(67756498 57312069) 2 234.134 68 1.125 731118460548863056 731117551253059510 333 +1 1 0.036 0.036 -313.135 1.000 1.000 79.580 C16H18N2O4 [M + H]+ C16H19N2O4+ DTMJEYOLCJMABV InChI=1S/C16H18N2O4/c1-4-10-8(2)12(17-15(10)21)7-13-9(3)11(16(22)18-13)5-6-14(19)20/h4,7,11H,1,5-6H2,2-3H3,(H,17,21)(H,18,22)(H,19,20) 3-{5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}propanoic acid CC1=C(NC(=O)C1CCC(=O)O)C=C2C(=C(C(=O)N2)C=C)C 0.000 162965864;162965865 COCONUT:(CNP0237151);SUPERNATURAL:(SN0075026);PUBCHEM:(162965864 162965865) 3145730 303.135 68 1.128 731118688530258820 731117551324362682 334 +1 1 0.096 0.096 -188.167 1.000 1.000 222.538 C11H15NO4 [M + H]+ C11H16NO4+ WLHCVLYWHQOLDI InChI=1S/C11H15NO4/c12-6-8(13)7-16-10-3-1-2-9-11(10)15-5-4-14-9/h1-3,8,13H,4-7,12H2 1-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)propan-2-ol C1COC2=C(O1)C=CC=C2OCC(CN)O 0.100 7076428;7076429;7076430;7076431;3731066 COCONUT:(CNP0276342);SUPERNATURAL:(SN0413332);PUBCHEM:(7076428 7076429 7076430 7076431 3731066) 3145730 226.108 68 1.129 731118446636356486 731117551370500030 335 +1 1 0.245 0.326 -167.318 1.000 1.000 73.161 C14H21NO6 [M + H]+ C14H22NO6+ TUDGLRPNTITXOM InChI=1S/C14H21NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,6-7,15H2 (1S)-2-amino-1-phenylethyl alpha-D-mannopyranoside C1=CC=C(C=C1)C(CN)OC2C(C(C(C(O2)CO)O)O)O -1.469 146681145 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(146681145) 16777218 300.145 68 1.129 731118463933666406 731117551425025986 336 +1 1 0.213 0.262 -118.871 1.000 1.000 243.130 C7H10N2O4S [M + H]+ C7H11N2O4S+ QZZLRTCKCDXJFN InChI=1S/C7H10N2O4S/c8-4(7(12)13)5-9-3(6(10)11)1-2-14-5/h4-5H,1-2,8H2,(H,10,11)(H,12,13) [(R)-carboxy-[(2R)-4-carboxy-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl]azanium C1CSC(N=C1C(=O)O)C(C(=O)O)N -3.500 117072070;73819561 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(117072070 73819561);PUBMED:(null) 16777282 219.044 68 1.131 731118451199759324 731117551475357638 337 +1 1 0.061 0.061 -183.015 1.000 1.000 79.178 C15H26N2O8 [M + H]+ C15H27N2O8+ PEXBJMOQTSWTBH InChI=1S/C15H26N2O8/c18-12(19)3-8-16(9-4-13(20)21)6-1-2-7-17(11-15(24)25)10-5-14(22)23/h1-11H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25) 3-[2-Carboxyethyl-[4-[2-carboxyethyl(carboxymethyl)amino]butyl]amino]propanoic acid C(CCN(CCC(=O)O)CC(=O)O)CN(CCC(=O)O)CCC(=O)O -5.500 20789792 PUBCHEM:(20789792) 2 363.177 68 1.133 731118453301105661 731117551559243726 339 +1 1 0.674 0.674 -163.417 1.000 0.998 108.591 C15H21NO7 [M + H]+ C15H22NO7+ YXZQVDUYZDQKCK InChI=1S/C15H21NO7/c1-21-9-3-2-8(4-5-16)10(6-9)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-4,9-15,17-20H,6-7H2,1H3 COC1CC(C(=CC#N)C=C1)OC2C(C(C(C(O2)CO)O)O)O -1.800 163116022;163116023;122210692 COCONUT:(CNP0436394);SUPERNATURAL:(SN0463312);PUBCHEM:(163116022 163116023 122210692) 3145730 328.140 68 1.134 731118461282866267 731117551596992466 340 +1 1 0.032 0.032 -63.169 1.000 0.500 177.377 C9H12O4 [M + H3N + H]+ C9H16NO4+ GJTMBEFCTBJFIH InChI=1S/C9H12O4/c1-7(6-13-9(3)11)4-5-12-8(2)10/h4-6H,1-3H3 [(1Z,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate CC(=COC(=O)C)C=COC(=O)C 1.300 94005838;15916858;6437037;88661419;104348 NORMAN:(NS00057208 NS00090861);PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(94005838 15916858 6437037 88661419 104348);DSSTox:(DTXSID301220006 DTXSID601237371) 137506324482 202.108 68 1.136 731118470724244617 731117551727015902 343 +1 1 0.107 0.196 -219.731 1.000 1.000 185.531 C9H15NO5 [M + H]+ C9H16NO5+ HRAPDLBXHOBAKA InChI=1S/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15) 2-(3-Carboxypropanoylamino)pentanoic acid CCCC(C(=O)O)NC(=O)CCC(=O)O -0.100 22259938;6852189 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00071727);PUBCHEM:(22259938 6852189) 17039362 218.103 68 1.139 731118472024478871 731117551773153250 344 +1 1 0.062 0.062 -339.010 0.977 0.990 85.371 C11H13F3N4O4S2 [M + Na]+ C11H13F3N4NaO4S2+ CCSOKBMSDHZTEB InChI=1S/C11H13F3N4O4S2/c1-3-22-10(19)17-9(23)16-7-4-6(11(12,13)14)5-15-8(7)18-24(2,20)21/h4-5H,3H2,1-2H3,(H,15,18)(H2,16,17,19,23) Carbamic acid, (((2-((methylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)amino)thioxomethyl)-, ethyl ester CCOC(=O)NC(=S)NC1=C(N=CC(=C1)C(F)(F)F)NS(=O)(=O)C 1.700 3072221 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3072221);DSSTox:(DTXSID90161634) 137506062338 409.020 69 1.144 731118552454452724 731117551852845034 346 +1 1 0.631 0.631 -76.777 1.000 0.357 79.187 C14H21NO7 [M + H]+ C14H22NO7+ CRBKOYNHUIEGNA InChI=1S/C14H21NO7/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3-4,6,15H2 2-[5-(2-aminoethyl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC(=C(C=C1CCN)OC2C(C(C(C(O2)CO)O)O)O)O -1.376 102295887;91521912;10358314;78052236;71295297 COCONUT:(CNP0301627);SUPERNATURAL:(SN0053324);PUBCHEM:(102295887 91521912 10358314 78052236 71295297);PUBMED:(null) 3145794 316.140 69 1.144 731118482225026222 731117551987062774 349 +1 2 0.093 0.111 -110.417 0.493 0.500 53.539 C7H7N5O3 [M + H]+ C7H8N5O3+ GEYUOWHCKZAEKE InChI=1S/C7H7N5O3/c1-11-5(13)3-4(9-6(11)14)10-12(2)7(15)8-3/h1-2H3,(H,9,10,14) taylorflavin a CN1C(=O)C2=NC(=O)N(N=C2NC1=O)C -0.900 146682337 COCONUT:(CNP0429056);SUPERNATURAL:(SN0103904);PUBCHEM:(146682337);LOTUS:(Q105007419) 271581186 210.061 69 1.144 731118455482143785 731117552033200122 350 +1 1 0.059 0.059 -73.091 0.999 1.000 38.698 C4H8N4O4 [M + K]+ C4H8KN4O4+ NUCLJNSWZCHRKL InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) Allantoate C(C(=O)O)(NC(=O)N)NC(=O)N -2.600 5287444;203 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0001209);MiMeDB:(MMDBc0029590);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(203);SUPERNATURAL:(SN0255309);MESH:(203);FooDB:(FDB012646);PUBCHEM:(5287444 203);COCONUT:(CNP0270535);NORMAN:(NS00041382);METACYC:(ALLANTOATE);PLANTCYC:(ALLANTOATE);CHEBI:(30837 17536);KEGG:(C00499);DSSTox:(DTXSID3059187);LOTUS:(Q1067123);YMDB:(YMDB00199);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NUCLJNSWZCHRKL-UHFFFAOYSA-N) 139443243390 215.017 69 1.146 731118535119394136 731117552263886862 355 +1 1 0.046 0.046 -200.200 1.000 1.000 136.710 C14H16N2O5S3 [M + K]+ C14H16KN2O5S3+ UFBFREAFRUYFQC InChI=1S/C14H16N2O5S3/c1-4-9-8(2)7-10(23-9)13(17)15-16-24(19,20)11-5-6-22-12(11)14(18)21-3/h5-7,16H,4H2,1-3H3,(H,15,17) Methyl 3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate CCC1=C(C=C(S1)C(=O)NNS(=O)(=O)C2=C(SC=C2)C(=O)OC)C 3.100 35936962 PUBCHEM:(35936962) 2 426.983 69 1.146 731118645739968920 731117552305829906 356 +1 1 0.472 0.472 -101.958 1.000 1.000 214.938 C8H15NO7 [M + H]+ C8H16NO7+ LZKNVSNNPRQZJB InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16) (2R,3S,4R,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoic acid CC(=O)NC(C(C(C(CO)O)O)O)C(=O)O -3.400 20831692;16126796;16126797;16126799;5460401;54060595;439414;164578406;18641370 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD-24934 CPD-370);CHEBI:(28655 16948 38440 38439);KEGG:(C01133);PUBCHEM:(20831692 16126796 16126797 16126799 5460401 54060595 439414 164578406 18641370);DSSTox:(DTXSID101279407 DTXSID301269521 DTXSID701294988);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137489287522 238.093 69 1.147 731118884039353102 731117552347772950 357 +1 1 0.158 0.158 -158.201 0.999 0.078 151.677 C9H17NO9 [M + H]+ C9H18NO9+ HVBVAVWNUABBPW InChI=1S/C9H17NO9/c10-19-8(16)9(17)1-3(12)5(14)7(18-9)6(15)4(13)2-11/h3-7,11-15,17H,1-2,10H2 C1C(C(C(OC1(C(=O)ON)O)C(C(CO)O)O)O)O -3.300 163135619;163135620 COCONUT:(CNP0448815);SUPERNATURAL:(SN0136307);PUBCHEM:(163135619 163135620) 3145730 284.098 69 1.147 731118512520484047 731117552389715994 358 +1 1 0.215 0.215 -149.570 1.000 0.500 122.421 C14H20O10 [M + H]+ C14H21O10+ XXHWPRBQYAMLEG InChI=1S/C14H20O10/c1-6(7(4-10(18)19)2-3-9(16)17)23-14-13(22)12(21)11(20)8(5-15)24-14/h2-3,8,11-15,20-22H,4-5H2,1H3,(H,16,17)(H,18,19) Triglochinin CC(=C(CC(=O)O)C=CC(=O)O)OC1C(C(C(C(O1)CO)O)O)O -1.400 163106654;163106655;163106656 COCONUT:(CNP0426605);SUPERNATURAL:(SN0442584);PUBCHEM:(163106654 163106655 163106656);LOTUS:(Q110077281);KNAPSACK:(XXHWPRBQYAMLEG-UHFFFAOYSA-N) 271581202 349.113 69 1.148 731118540219667850 731117552519739430 361 +1 1 0.375 0.375 -163.174 0.998 1.000 124.101 C15H11Cl2NO6 [M + Na]+ C15H11Cl2NNaO6+ YHLOHJDPOCXQQD InChI=1S/C15H11Cl2NO6/c16-10-2-4-14(11(17)6-10)23-8-15(20)24-7-9-1-3-13(19)12(5-9)18(21)22/h1-6,19H,7-8H2 3-Nitro-4-hydroxybenzyl 2,4-dichlorophenoxyacetate C1=CC(=C(C=C1COC(=O)COC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-])O 4.600 193072 MESH:(193072);PUBCHEM:(193072);DSSTox:(DTXSID00180957);PUBMED 137438953542 393.984 69 1.148 731118631965874418 731117552477796386 360 +1 2 0.003 0.003 -169.911 0.222 0.243 40.671 C8H7ClNO4P [M + Na]+ C8H7ClNNaO4P+ NSMGSMQOCIWPHL InChI=1S/C8H7ClNO4P/c9-8(7-4-2-1-3-5-7)14-15(12,13)10-6-11/h1-5,8H,(H,12,13) O-phenyl chloromethylisocyanatophosphonate C1=CC=C(C=C1)C(OP(=O)(N=C=O)O)Cl 2.300 129814384 PUBCHEM:(129814384) 2 269.970 69 1.149 731118545932309936 731117552561682474 362 +1 1 0.036 0.036 -307.162 1.000 1.000 68.691 C10H11NO6 [M + H]+ C10H12NO6+ WJPMJFUEMVXUCV InChI=1S/C10H11NO6/c1-16-8-3-6(4-10(12)13)7(11(14)15)5-9(8)17-2/h3,5H,4H2,1-2H3,(H,12,13) 2-(4,5-Dimethoxy-2-nitrophenyl)acetic acid COC1=C(C=C(C(=C1)CC(=O)O)[N+](=O)[O-])OC 1.200 6928882;270941 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6928882 270941);DSSTox:(DTXSID00297115);PUBMED:(null) 137506062402 242.066 69 1.150 731118561593841235 731117552607819822 363 +1 1 0.153 0.231 -170.992 1.000 1.000 196.315 C9H17NO5 [M + H]+ C9H18NO5+ LLHOYOCAAURYRL InChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13) 2-{[(tert-butoxy)carbonyl]amino}-3-hydroxybutanoic acid CC(C(C(=O)O)NC(=O)OC(C)(C)C)O 0.300 6992537;6992538;6992539;6992540;6992541;6992542;6992543;118070216;129820414;141599132;45357648;100116;78435557;71463662;2724766;2729877 COCONUT:(CNP0058330);NORMAN:(NS00046167);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6992537 6992538 6992539 6992540 6992541 6992542 6992543 118070216 129820414 141599132 45357648 100116 78435557 71463662 2724766 2729877);DSSTox:(DTXSID40948836 DTXSID501257532);PUBMED:(null) 137508421698 220.118 69 1.151 731118514454058212 731117552695900214 365 +1 1 0.399 0.399 -197.377 1.000 1.000 125.368 C10H16N2O6 [M + H]+ C10H17N2O6+ ZVPLGKIMIRTBMQ InChI=1S/C10H16N2O6/c13-5-3-7(11-4-5)9(16)12-6(10(17)18)1-2-8(14)15/h5-7,11,13H,1-4H2,(H,12,16)(H,14,15)(H,17,18) (2S)-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]pentanedioic acid C1C(CNC1C(=O)NC(CCC(=O)O)C(=O)O)O -4.100 61160777;61161456 HMDB:(HMDB0028862);CHEBI:(193835);SUPERNATURAL:(SN0481436);FooDB:(FDB111893);PUBCHEM:(61160777 61161456) 537919530 261.108 69 1.151 731118516794479866 731117552742037562 366 +1 1 0.197 0.197 -113.296 1.000 1.000 88.257 C12H21NO12 [M + H]+ C12H22NO12+ JLSGKUMDTZJMSE InChI=1S/C12H21NO12/c14-1-3-5(16)10(25-13-21)8(19)12(23-3)24-9-4(2-15)22-11(20)7(18)6(9)17/h3-12,14-20H,1-2H2 [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] nitrite C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)ON=O)O)O -4.200 57261457 PUBCHEM:(57261457) 2 372.114 69 1.151 731118566601840233 731117552788174910 367 +1 2 0.040 0.040 -181.651 0.323 0.291 118.235 C4H6N2O3S [M + K]+ C4H6KN2O3S+ OUTFDTGUYMRODV InChI=1S/C4H6N2O3S/c5-10(7,8)3-4-1-2-9-6-4/h1-2H,3H2,(H2,5,7,8) 1,2-Oxazol-3-ylmethanesulfonamide C1=CON=C1CS(=O)(=O)N -1.100 69615604 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(69615604) 67108866 200.972 69 1.152 731118525422163217 731117552876255302 369 +1 1 -Infinity -Infinity -178.864 0.395 0.030 82.903 C9H4FN5O6 [M + K]+ C9H4FKN5O6+ HVOYJFOTUXZKJK InChI=1S/C9H4FN5O6/c10-5-2-6(14(18)19)4(8(16)17)1-7(5)13-3-11-9(12-13)15(20)21/h1-3H,(H,16,17) 4-Fluoro-2-nitro-5-(3-nitro-1,2,4-triazol-1-yl)benzoic acid C1=C(C(=CC(=C1N2C=NC(=N2)[N+](=O)[O-])F)[N+](=O)[O-])C(=O)O 1.300 61990123 PUBCHEM:(61990123) 2 335.978 69 1.152 731118669672667819 731117552922392650 370 +1 1 -Infinity -Infinity -333.206 1.000 1.000 70.472 C24H33N9O9 [M + H]+ C24H34N9O9+ LMIOFESUPSFTFI InChI=1S/C24H33N9O9/c1-7-28-16(40-10-4)13(34)31(22(28)37)19-25-20(32-14(35)17(41-11-5)29(8-2)23(32)38)27-21(26-19)33-15(36)18(42-12-6)30(9-3)24(33)39/h16-18H,7-12H2,1-6H3 3-[4,6-Bis(4-ethoxy-3-ethyl-2,5-dioxoimidazolidin-1-yl)-1,3,5-triazin-2-yl]-5-ethoxy-1-ethylimidazolidine-2,4-dione CCN1C(C(=O)N(C1=O)C2=NC(=NC(=N2)N3C(=O)C(N(C3=O)CC)OCC)N4C(=O)C(N(C4=O)CC)OCC)OCC 0.000 18737080 PUBCHEM:(18737080) 2 592.246 69 1.152 731118528706303259 731117553157273694 375 +1 1 0.158 0.158 -224.875 1.000 0.333 101.613 C20H30O15 [M + H]+ C20H31O15+ QTNLUBYCQZKKJF InChI=1S/C20H30O15/c21-3-5-8(23)10(25)11(26)18(31-5)34-14-9(24)6(4-22)32-19(12(14)27)35-17-7-13-15(33-13)16(28)20(7,29)1-2-30-17/h1-2,5-19,21-29H,3-4H2 2-{[2-({5,6-dihydroxy-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol C1=COC(C2C1(C(C3C2O3)O)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O -5.000 74029716;23304407;6325264 COCONUT:(CNP0240704);TeroMol:(TKC022349);SUPERNATURAL:(SN0314816);MESH:(6325264);PUBCHEM:(74029716 23304407 6325264);LOTUS:(Q105227826);PUBMED 279969862 511.166 69 1.152 731118529972983080 731117552964335694 371 +1 1 0.143 0.143 -80.423 1.000 1.000 31.784 C20H34O17 [M + Na]+ C20H34NaO17+ SLAAXXJDBDRJPZ InChI=1S/C20H34O17/c1-5(22)34-17-14(28)11(25)8(4-32-19-16(30)13(27)9(23)6(2-21)36-19)37-20(17)33-3-7-10(24)12(26)15(29)18(31)35-7/h6-21,23-31H,2-4H2,1H3 [4,5-Dihydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate CC(=O)OC1C(C(C(OC1OCC2C(C(C(C(O2)O)O)O)O)COC3C(C(C(C(O3)CO)O)O)O)O)O -6.300 163304499;156595905 MESH:(156595905 163304499);PUBCHEM:(163304499 156595905);PUBMED:(null) 70 569.170 69 1.152 731118555352716827 731117553085970522 374 +1 1 0.047 0.047 -136.577 1.000 0.500 90.225 C20H32O16 [M + H]+ C20H33O16+ GJVMXGMOJZDVKZ InChI=1S/C20H32O16/c1-6(21)30-4-9-12(25)14(27)15(28)19(34-9)36-17-11(24)8(23)3-32-20(17)35-16-13(26)10(33-7(2)22)5-31-18(16)29/h8-20,23-29H,3-5H2,1-2H3 Glc6Ac(b1-2)Xyl(b1-2)b-Xyl4Ac CC(=O)OCC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(COC3O)OC(=O)C)O)O)O)O)O)O -5.000 91855143;91859074 PUBCHEM:(91855143 91859074) 2 529.177 69 1.152 731118657559517716 731117553006278738 372 +1 1 0.192 0.192 -71.397 1.000 1.000 68.788 C20H34O17 [M + H]+ C20H35O17+ SLAAXXJDBDRJPZ InChI=1S/C20H34O17/c1-5(22)34-17-14(28)11(25)8(4-32-19-16(30)13(27)9(23)6(2-21)36-19)37-20(17)33-3-7-10(24)12(26)15(29)18(31)35-7/h6-21,23-31H,2-4H2,1H3 [4,5-Dihydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate CC(=O)OC1C(C(C(OC1OCC2C(C(C(C(O2)O)O)O)O)COC3C(C(C(C(O3)CO)O)O)O)O)O -6.300 163304499;156595905 MESH:(156595905 163304499);PUBCHEM:(163304499 156595905);PUBMED:(null) 70 547.188 69 1.152 731118668879944347 731117553044027478 373 +1 2 -Infinity -Infinity -279.658 0.035 0.086 124.364 C10H10O11S2 [M + H]+ C10H11O11S2+ YSNJNCPCMXELGR InChI=1S/C10H10O11S2/c1-2-3-6-4-7(20-22(13,14)15)8(12)10(9(6)19-5-11)21-23(16,17)18/h2-5,12H,1H3,(H,13,14,15)(H,16,17,18) [3-hydroxy-6-[(Z)-prop-1-enyl]-2,4-disulfooxyphenyl] formate CC=CC1=CC(=C(C(=C1OC=O)OS(=O)(=O)O)O)OS(=O)(=O)O 0.400 89217350 PUBCHEM:(89217350) 2 370.973 69 1.153 731118636462168360 731117553203411042 376 +1 1 0.102 0.102 -218.388 1.000 0.993 26.152 C11H14N2O3 [M + H]+ C11H15N2O3+ ZDALGCTWWSVNDR InChI=1S/C11H14N2O3/c1-8(14)12-9-4-3-5-10(6-9)13-11(15)7-16-2/h3-6H,7H2,1-2H3,(H,12,14)(H,13,15) N-(3-acetamidophenyl)-2-methoxyacetamide CC(=O)NC1=CC(=CC=C1)NC(=O)COC 0.682 1122563 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(1122563);PUBMED:(null) 16777282 223.108 69 1.154 731118530706986306 731117553245354086 377 +1 1 0.012 0.012 -216.359 1.000 0.016 110.523 C13H27NO9 [M + H]+ C13H28NO9+ XVQSGKRGDBZPDW InChI=1S/C13H27NO9/c14-2-5-16-8-11-19-20-12-9-17-6-7-18-10-13-22-23-21-4-1-3-15/h3H,1-2,4-14H2 3-[2-[2-[2-[2-(2-Aminoethoxy)ethylperoxy]ethoxy]ethoxy]ethoxyperoxy]propanal C(COOOCCOCCOCCOOCCOCCN)C=O -1.900 142467580 PUBCHEM:(142467580) 2 342.176 69 1.154 731118560910169672 731117553291491434 378 +1 1 0.483 0.483 -55.718 1.000 0.213 108.537 C11H20O9 [M + H3N + H]+ C11H24NO9+ KJWOYQQOUZSCOH InChI=1S/C11H20O9/c12-1-5-8(15)9(16)10(17)11(20-5)19-3-6-7(14)4(13)2-18-6/h4-17H,1-3H2 (2R,4S,5R)-2-[[(2R)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O -3.600 59163159;59441449 PUBCHEM:(59163159 59441449) 2 314.145 69 1.154 731118537610810726 731117553341823086 379 +1 1 0.290 0.445 -128.751 1.000 1.000 110.220 C10H11NO4 [M + H]+ C10H12NO4+ JANONUPBHGWOBP InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15) 3-(2-amino-2-carboxyethyl)benzoic acid C1=CC(=CC(=C1)C(=O)O)CC(C(=O)O)N -1.900 22854522;66653344;153456138;265274 COCONUT:(CNP0170734);SUPERNATURAL:(SN0160253);PUBCHEM:(22854522 66653344 153456138 265274);DSSTox:(DTXSID20295315);LOTUS:(Q105123883);PUBMED:(null) 137710534722 210.077 69 1.155 731118538843936116 731117553387960434 380 +1 1 0.039 0.039 -135.683 1.000 1.000 83.408 C7H13N2O4PS2 [M + K]+ C7H13KN2O4PS2+ CDHYZDNVFXQJNZ InChI=1S/C7H14N2O4PS2/c1-6(15-4)8-13-7(10)9(2)14(11)16-5-12-3/h5H2,1-4H3/q+1 Methoxymethylsulfanyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]-oxophosphanium CC(=NOC(=O)N(C)[P+](=O)SCOC)SC 0.800 88777740 PUBCHEM:(88777740) 2 322.968 69 1.156 731118549560382919 731117553484429434 382 +1 1 0.343 0.367 -95.514 1.000 0.479 97.956 C14H24O12 [M + H3N + H]+ C14H28NO12+ GYATTZBAFLRLML InChI=1S/C14H24O12/c1-4(16)23-3-6-8(18)10(20)12(22)14(25-6)26-13-11(21)9(19)7(17)5(2-15)24-13/h5-15,17-22H,2-3H2,1H3 [(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O -4.200 134335143;146556294;160980092;144763160;121422592;59514403;117783831;117792587 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134335143 146556294 160980092 144763160 121422592 59514403 117783831 117792587) 16777218 402.161 69 1.156 731118555193333259 731117553526372478 383 +1 1 -Infinity -Infinity -153.048 1.000 1.000 115.123 C4H5NO4Se [M + H]+ C4H6NO4Se+ AXKRBRBGOVYDGJ InChI=1S/C4H5NO4Se/c5-2-1-3(6)8-10-9-4(2)7/h2H,1,5H2 (5S)-5-amino-1,3,2-dioxaselenepane-4,7-dione C1C(C(=O)O[Se]OC1=O)N -1.621 129818696;140412697 BloodExposome:(129818696);PUBCHEM:(129818696 140412697) 4194306 205.951 69 1.156 731118544829207972 731117553580898434 384 +1 3 0.021 0.021 -124.900 0.011 0.004 63.014 C9H22N2O6S2 [M + H]+ C9H23N2O6S2+ JHYNRJUHHJMZSE InChI=1S/C9H22N2O6S2/c1-9(2,11-6-8-19(15,16)17)3-4-10-5-7-18(12,13)14/h10-11H,3-8H2,1-2H3,(H,12,13,14)(H,15,16,17) 2-[[3-Methyl-3-(2-sulfoethylamino)butyl]amino]ethanesulfonic acid CC(C)(CCNCCS(=O)(=O)O)NCCS(=O)(=O)O -6.400 123345922 PUBCHEM:(123345922) 2 319.101 69 1.157 731118554174117377 731117553627035782 385 +1 1 0.090 0.090 -123.781 1.000 1.000 182.074 C10H14N2O9 [M + H]+ C10H15N2O9+ VJPYIHFERPFPKO InChI=1S/C10H14N2O9/c13-6(14)2-1-4(8(17)18)11-10(21)12-5(9(19)20)3-7(15)16/h4-5H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,11,12,21) 2-[3-(1,2-Dicarboxy-ethyl)-ureido]-pentanedioic acid C(CC(=O)O)C(C(=O)O)NC(=O)NC(CC(=O)O)C(=O)O -2.000 9836143;10638325 PUBCHEM:(9836143 10638325);PUBMED:(null) 66 307.078 69 1.157 731118594179389255 731117553836750998 389 +1 1 0.294 0.294 -139.611 0.999 0.999 127.085 C11H19NO7 [M + H]+ C11H20NO7+ BYFCEYVCYYVQNG InChI=1S/C11H19NO7/c1-2-6(3-12)5-17-19-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,2,4-5H2,1H3 Supinanitriloside A CCC(COOC1C(C(C(C(O1)CO)O)O)O)C#N -1.400 101476922 SUPERNATURAL:(SN0038725);PUBCHEM:(101476922);LOTUS:(Q104949188) 269484034 278.124 69 1.158 731118555570820646 731117553979357346 392 +1 1 0.657 0.695 -113.541 1.000 1.000 136.186 C9H14N2O7 [M + H]+ C9H15N2O7+ CKAJHWFHHFSCDT InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18) 2-(2-amino-3-carboxypropanamido)pentanedioic acid C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)N -4.600 4130574;7016058;126625033;92222322;92222323;44609296;59973004;151403;148242340;18625508 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0317571);HMDB:(HMDB0028752);BloodExposome:(151403 4130574);METACYC:(CPD-20353);CHEBI:(73828 174433);SUPERNATURAL:(SN0047837);MESH:(151403 4130574);FooDB:(FDB111807);PUBCHEM:(4130574 7016058 126625033 92222322 92222323 44609296 59973004 151403 148242340 18625508);DSSTox:(DTXSID50977157);PUBMED:(null) 137999943790 263.088 70 1.159 731118560775951932 731117554021300390 393 +1 1 -Infinity -Infinity -258.625 0.845 0.952 79.309 C6H9BrN2O5 [M + H]+ C6H10BrN2O5+ UCYCRBGZCNTNKI InChI=1S/C6H9BrN2O5/c1-6(8(11)12,9(13)14)3-2-5(10)4-7/h2-4H2,1H3 1-Bromo-5,5-dinitrohexan-2-one CC(CCC(=O)CBr)([N+](=O)[O-])[N+](=O)[O-] 1.100 57377946 PUBCHEM:(57377946) 2 268.978 70 1.160 731118590324823826 731117554063243434 394 +1 1 0.034 0.034 -437.466 1.000 1.000 72.735 C15H22N2O6 [M + H]+ C15H23N2O6+ WORCRIQDGRMEIT InChI=1S/C15H22N2O6/c1-19-12-8-11(9-13(20-2)15(12)21-3)23-10-14(18)16-17-4-6-22-7-5-17/h8-9H,4-7,10H2,1-3H3,(H,16,18) Acetamide, N-4-morpholinyl-2-(3,4,5-trimethoxyphenoxy)- COC1=CC(=CC(=C1OC)OC)OCC(=O)NN2CCOCC2 1.000 3088059 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3088059);DSSTox:(DTXSID50151571) 137506062338 327.156 70 1.168 731118595882276705 731117554142935218 396 +1 2 0.029 0.029 -276.317 0.213 0.264 32.268 C12H18N4O5 [M + Na]+ C12H18N4NaO5+ HUTXHGRHFXEXPQ InChI=1S/C12H18N4O5/c1-12(2)20-7-5(3-17)19-11(8(7)21-12)16-4-15-6(9(16)13)10(14)18/h4-5,7-8,11,17H,3,13H2,1-2H3,(H2,14,18) 5-amino-1-[6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1H-imidazole-4-carboxamide CC1(OC2C(OC(C2O1)N3C=NC(=C3N)C(=O)N)CO)C -1.200 21826747;124629843;125300495;125300496;125300497;60084736;13578516;13578517;98453047;98453050;71313289 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(21826747 124629843 125300495 125300496 125300497 60084736 13578516 13578517 98453047 98453050 71313289);DSSTox:(DTXSID20747006) 137506062338 321.116 70 1.175 731118582879934126 731117554184878262 397 +1 2 0.064 0.064 -353.288 0.057 0.984 148.213 C14H25N5O5 [M + H]+ C14H26N5O5+ JZJFOUJDCRBNLN InChI=1S/C14H25N5O5/c1-15-6-9-7-19(18-17-9)8-11-14(22)13(21)10(24-11)5-12(20)16-3-4-23-2/h7,10-11,13-15,21-22H,3-6,8H2,1-2H3,(H,16,20) 2-[3,4-dihydroxy-5-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)oxolan-2-yl]-N-(2-methoxyethyl)acetamide CNCC1=CN(N=N1)CC2C(C(C(O2)CC(=O)NCCOC)O)O -3.300 74735128;162795934;40777924 COCONUT:(CNP0011156);SUPERNATURAL:(SN0179435);PUBCHEM:(74735128 162795934 40777924) 3145730 344.192 71 1.175 731118568636077685 731117554239404218 398 +1 2 0.637 0.637 -159.919 0.482 0.659 61.731 C13H20N6O3 [M + H]+ C13H21N6O3+ DVXGTBWBYFEERZ InChI=1S/C13H20N6O3/c1-14-8-7(4-20)22-13(10(8)21)19-6-17-9-11(18(2)3)15-5-16-12(9)19/h5-8,10,13-14,20-21H,4H2,1-3H3 2-[6-(dimethylamino)-9H-purin-9-yl]-5-(hydroxymethyl)-4-(methylamino)oxolan-3-ol CNC1C(OC(C1O)N2C=NC3=C2N=CN=C3N(C)C)CO -1.073 102504581;163000879;92244019;92244020;92244022;92244024;280457 COCONUT:(CNP0274586);SUPERNATURAL:(SN0076911);PUBCHEM:(102504581 163000879 92244019 92244020 92244022 92244024 280457);DSSTox:(DTXSID90956047) 137442099202 309.166 71 1.178 731118670335367858 731117554281347262 399 +1 1 0.263 0.318 -60.151 1.000 0.991 90.009 C14H21NO8 [M + H]+ C14H22NO8+ MDLTWTOQCHCLSZ InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3 2-{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)CO)O)O)O -1.900 101004462;53230091;94001692;102033119;10215250;3321053;54066642;440188;91348906;68612371 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0269955);HMDB:(HMDB0246884);BloodExposome:(440188);METACYC:(CPD-455);CHEBI:(17382);SUPERNATURAL:(SN0222648);KEGG:(C03996);MESH:(440188);PUBCHEM:(101004462 53230091 94001692 102033119 10215250 3321053 54066642 440188 91348906 68612371);LOTUS:(Q105161828);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 326109550 332.135 71 1.181 731118584679290565 731117554335873218 400 +1 1 0.018 0.025 -239.969 1.000 1.000 131.646 C10H12N2O8 [M + H]+ C10H13N2O8+ WTDLMHSRPAQBIA InChI=1S/C10H12N2O8/c13-2-5-6(15)7(16)9(20-5)12-1-4(19-3-14)8(17)11-10(12)18/h1,3,5-7,9,13,15-16H,2H2,(H,11,17,18) [1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] formate C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)OC=O -2.410 163185988 SUPERNATURAL:(SN0419352);PUBCHEM:(163185988);LOTUS:(Q105312423) 269484034 289.067 71 1.186 731118584960308943 731117554382010566 401 +1 1 0.055 0.055 -227.091 1.000 0.948 87.035 C17H23NO9 [M + H]+ C17H24NO9+ NOXLEHNRIYFCQH InChI=1S/C17H23NO9/c1-9(19)23-8-14-16(25-11(3)21)17(26-12(4)22)15(24-10(2)20)13(27-14)6-5-7-18/h13-17H,5-6,8H2,1-4H3 3-(2-O,3-O,4-O,6-O-Tetraacetyl-alpha-D-glucopyranosyl)propanenitrile CC(=O)OCC1C(C(C(C(O1)CCC#N)OC(=O)C)OC(=O)C)OC(=O)C -0.057 102518539;163207555;14159409;14159412;100980841;100980846;140898283;92273132;92273171;92273183;10916008;353246 PUBCHEM:(102518539 163207555 14159409 14159412 100980841 100980846 140898283 92273132 92273171 92273183 10916008 353246) 2 386.145 71 1.187 731118599468406669 731117554419759306 402 +1 1 0.064 0.064 -231.508 1.000 0.999 43.688 C11H18N8O2 [M + Na]+ C11H18N8NaO2+ HXIYUJPIKQKYAM InChI=1S/C11H18N8O2/c1-2-13-9-16-10(14-3-5-21-6-4-20)18-11(17-9)19-8-12-7-15-19/h7-8,20H,2-6H2,1H3,(H2,13,14,16,17,18) 2-[2-[[4-(Ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]ethanol CCNC1=NC(=NC(=N1)N2C=NC=N2)NCCOCCO 0.200 80802144 PUBCHEM:(80802144) 2 317.143 72 1.198 731118581806192290 731117554461702350 403 +1 1 0.625 0.568 -99.721 1.000 0.894 97.222 C11H17NO7 [M + H]+ C11H18NO7+ FOSRVZARVZHBSO InChI=1S/C11H17NO7/c12-2-1-6(3-13)5-18-11-10(17)9(16)8(15)7(4-14)19-11/h1,7-11,13-17H,3-5H2 4-hydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-2-enenitrile C(C1C(C(C(C(O1)OCC(=CC#N)CO)O)O)O)O -2.370 6442883;184168;78410317 COCONUT:(CNP0220888);NORMAN:(NS00094504);TeroMol:(TKC018638 TKC018639);METACYC:(CPD-22486);PLANTCYC:(CPD-22486);SUPERNATURAL:(SN0091411);PUBCHEM:(6442883 184168 78410317);LOTUS:(Q104402220) 280365058 276.108 72 1.199 731118591218210589 731117554499451090 404 +1 6 0.041 0.041 -135.081 0.018 0.064 27.143 C7H6ClN3O3S [M + Na]+ C7H6ClN3NaO3S+ XRRGEFQLZLIQAL InChI=1S/C7H6ClN3O3S/c1-11(15(12,13)14)6-2-3-7(8)10-5(6)4-9/h2-3H,1H3,(H,12,13,14) (6-Chloro-2-cyanopyridin-3-yl)-methylsulfamic acid CN(C1=C(N=C(C=C1)Cl)C#N)S(=O)(=O)O 0.500 90689848 PUBCHEM:(90689848) 2 269.970 72 1.200 731118586369595114 731117554541394134 405 +1 1 0.064 0.064 -335.653 1.000 1.000 160.413 C14H15NO7 [M + H]+ C14H16NO7+ SLAOOTKASUKZIE InChI=1S/C14H15NO7/c1-22-11-6-8(2-4-10(11)16)3-5-12(17)15-9(14(20)21)7-13(18)19/h2-6,9,16H,7H2,1H3,(H,15,17)(H,18,19)(H,20,21) 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid COC1=C(C=CC(=C1)C=CC(=O)NC(CC(=O)O)C(=O)O)O 0.270 71341248;24891364;68756586;68756588 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0331597);HMDB:(HMDB0040830);CHEBI:(174954);SUPERNATURAL:(SN0348445);FooDB:(FDB020651);PUBCHEM:(71341248 24891364 68756586 68756588);DSSTox:(DTXSID901156051);LOTUS:(Q105255163);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 310.093 72 1.203 731118602605746073 731117554625280222 407 +1 1 -Infinity -Infinity -203.927 1.000 0.799 100.988 C7H5NO5Se [M + H]+ C7H6NO5Se+ NIUGLXABJDFZOF InChI=1S/C7H5NO5Se/c9-7(10)4-2-1-3-5(8(11)12)6(4)14-13/h1-3,13H,(H,9,10) 2-Hydroxyselanyl-3-nitrobenzoic acid C1=CC(=C(C(=C1)[N+](=O)[O-])[Se]O)C(=O)O 0.944 139253430 PUBCHEM:(139253430) 2 257.946 72 1.203 731118674022161104 731117554663028962 408 +1 2 0.148 0.148 -216.264 0.042 0.002 28.812 C9H16N2O5 [M + Na]+ C9H16N2NaO5+ KYVLWJXMCBZDRL InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) (2S,6R)-2-acetamido-6-aminoheptanedioic acid CC(=O)NC(CCCC(C(=O)O)N)C(=O)O -3.400 51351649;3361279;153708961;440321;11948933 PUBCHEMANNOTATIONBIO:(null);MiMeDB:(MMDBc0049868 MMDBc0056116);CHEBI:(18317 49004 58767);KEGG:(C04390);PUBCHEM:(51351649 3361279 153708961 440321 11948933);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 1124073826 255.095 72 1.206 731118591880910645 731117554784663790 411 +1 1 0.070 0.070 -199.868 1.000 1.000 107.386 C17H13NO8S2 [M + K]+ C17H13KNO8S2+ DUCCKQSNXPFEGT InChI=1S/C17H13NO8S2/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14/h1-9,19-20H,(H,21,22,23)(H,24,25,26) 4-Hydroxy-5-((2-hydroxybenzylidene)amino)naphthalene-2,7-disulfonic acid C1=CC=C(C(=C1)C=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)O 1.300 135750477;135988222;3366269;94428 NORMAN:(NS00089488);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(94428 135887838);MESH:(94428);PUBCHEM:(135750477 135988222 3366269 94428);DSSTox:(DTXSID00954074);PUBMED:(null) 137510518854 461.973 72 1.206 731118620100188289 731117554826606834 412 +1 1 -Infinity -Infinity -215.072 0.991 0.982 61.846 C7H5BClNO5 [M + K]+ C7H5BClKNO5+ UFIRQCKOSYSVHZ InChI=1S/C7H5BClNO5/c9-7(11)4-1-5(8(12)13)3-6(2-4)10(14)15/h1-3,12-13H (3-Carbonochloridoyl-5-nitrophenyl)boronic acid B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)Cl)(O)O 1.436 58806026 PUBCHEM:(58806026) 2 266.962 72 1.207 731118606984599482 731117554868549878 413 +1 1 0.241 0.241 -175.570 1.000 1.000 159.851 C9H13NO5 [M + H]+ C9H14NO5+ AXLMQGRRCSKYDG InChI=1S/C9H13NO5/c1-6(9(13)15-3)10-7(11)4-5-8(12)14-2/h4-6H,1-3H3,(H,10,11) CC(C(=O)OC)NC(=O)C=CC(=O)OC 0.192 163119201;146684052 COCONUT:(CNP0438482);MiMeDB:(MMDBc0027585);SUPERNATURAL:(SN0017966);PUBCHEM:(163119201 146684052);LOTUS:(Q104920632) 1345323010 216.087 72 1.207 731118588802291452 731117554923075834 414 +1 2 0.171 0.171 -106.699 0.017 0.303 106.442 C7H11NO7 [M + H]+ C7H12NO7+ XEXMEXGZSDWTOB InChI=1S/C7H11NO7/c9-1-3(8-2-10)4(11)5(12)6(13)7(14)15/h1-6,11-13H,(H,8,10)(H,14,15) 2-Deoxy-2-formamidogalacturonic acid C(=O)C(C(C(C(C(=O)O)O)O)O)NC=O -2.807 125073 MESH:(125073);PUBCHEM:(125073);DSSTox:(DTXSID10918127);PUBMED:(null) 137438953542 222.061 73 1.208 731118595009861458 731117555019544834 416 +1 1 0.112 0.112 -60.958 0.758 0.925 12.566 C7H8O7 [M + Na]+ C7H8NaO7+ USUUBNQLICWHBQ InChI=1S/C7H8O7/c8-4(9)1-3(2-5(10)11)6(12)7(13)14/h1,6,12H,2H2,(H,8,9)(H,10,11)(H,13,14) (E,4S)-3-(carboxymethyl)-4-hydroxypent-2-enedioic acid C(C(=CC(=O)O)C(C(=O)O)O)C(=O)O -1.100 154604301;154604302;154604305;154604306;154604307;154995744 PUBCHEM:(154604301 154604302 154604305 154604306 154604307 154995744) 2 227.017 73 1.209 731118596117157740 731117555069876486 417 +1 1 0.061 0.061 -194.231 1.000 1.000 230.345 C9H9NO6 [M + H]+ C9H10NO6+ QJZYHAIUNVAGQP InChI=1S/C9H9NO6/c11-7(12)6-4-1-2-5(3-4)9(6,8(13)14)10(15)16/h1-2,4-6H,3H2,(H,11,12)(H,13,14) Humic acid C1C2C=CC1C(C2C(=O)O)(C(=O)O)[N+](=O)[O-] 0.000 124673970;125121627;125121628;125121629;90472028 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0253230);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(90472028);SUPERNATURAL:(SN0307565);MESH:(90472028);PUBCHEM:(124673970 125121627 125121628 125121629 90472028);LOTUS:(Q105222995);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 391118926 228.051 73 1.209 731118596708554615 731117555166345486 419 +1 1 0.998 0.998 -62.341 0.967 0.961 105.483 C10H16N3O6S [M + H]+ C10H17N3O6S+ WDICOIQYEIXETK InChI=1S/C10H16N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) [[(2S)-2-(gamma-Glutamylamino)-3-oxo-3-(carboxymethylamino)propyl]thio]radical C(CC(=O)NC(C[S])C(=O)NCC(=O)O)C(C(=O)O)N -4.500 101049587;5478926 PUBCHEM:(101049587 5478926) 2 307.084 73 1.212 731127103650501468 731117555208288530 420 +1 1 0.413 0.413 -106.052 1.000 1.000 118.175 C14H21NO7 [M + H]+ C14H22NO7+ CRBKOYNHUIEGNA InChI=1S/C14H21NO7/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3-4,6,15H2 2-[5-(2-aminoethyl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC(=C(C=C1CCN)OC2C(C(C(C(O2)CO)O)O)O)O -1.376 102295887;91521912;10358314;78052236;71295297 COCONUT:(CNP0301627);SUPERNATURAL:(SN0053324);PUBCHEM:(102295887 91521912 10358314 78052236 71295297);PUBMED:(null) 3145794 316.140 73 1.213 731118606464505775 731117555267008790 421 +1 2 0.435 0.435 -201.496 0.323 0.028 62.286 C12H17N5O6 [M + H]+ C12H18N5O6+ QEQUVSQCBHBKRN InChI=1S/C12H17N5O6/c18-1-4(19)9-7(21)6(20)8(22)12(23-9)17-11-5-10(14-2-13-5)15-3-16-11/h2-4,6-9,12,18-22H,1H2,(H2,13,14,15,16,17) C1=NC2=C(N1)C(=NC=N2)NC3C(C(C(C(O3)C(CO)O)O)O)O -2.645 METACYC:(CPD-25570) 2048 328.126 73 1.216 731119394511317994 731117555313146138 422 +1 1 0.148 0.148 -195.560 1.000 0.986 58.083 C15H21NO10 [M + H]+ C15H22NO10+ ZGYBYDISZHLNRY InChI=1S/C15H21NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-15,17-22H,5H2,1H3 (2S,3R,4S,5S,6R)-2-[(3,4-dihydroxy-7-methoxy-2,3-dihydro-1,4-benzoxazin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol COC1=CC2=C(C=C1)N(C(C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)O -1.400 5288398 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5288398) 16777218 376.124 73 1.217 731118609182414800 731117555355089182 423 +1 1 0.153 0.153 -195.058 1.000 1.000 177.735 C11H11NO4 [M + H]+ C11H12NO4+ BBNAXFLKFJZVEN InChI=1S/C11H11NO4/c1-11(2)15-9(13)8(10(14)16-11)6-7-4-3-5-12-7/h3-6,12H,1-2H3 2,2-dimethyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-dioxane-4,6-dione CC1(OC(=O)C(=CC2=CC=CN2)C(=O)O1)C 1.600 332918 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(332918);DSSTox:(DTXSID30318524);PUBMED:(null) 137506062402 222.076 73 1.218 731118632376916221 731117555397032226 424 +1 3 0.051 0.051 -178.823 0.067 0.139 40.270 C16H21NO4S2 [M + H]+ C16H22NO4S2+ AGWKWHBNAKOMRD InChI=1S/C16H21NO4S2/c1-3-20-15-8-7-14(12-16(15)21-4-2)23(18,19)17-10-9-13-6-5-11-22-13/h5-8,11-12,17H,3-4,9-10H2,1-2H3 3,4-diethoxy-N-(2-thiophen-2-ylethyl)benzenesulfonamide CCOC1=C(C=C(C=C1)S(=O)(=O)NCCC2=CC=CS2)OCC 3.200 33561789 PUBCHEM:(33561789) 2 356.098 73 1.220 731118602718992294 731117555434780966 425 +1 3 0.060 0.060 -618.661 0.049 0.124 48.911 C39H45NO10 [M + K]+ C39H45KNO10+ MREIPHMBRWTWMJ InChI=1S/C39H45NO10/c1-22(2)29-15-16-30(49-35(44)28-13-9-8-10-14-28)38-21-46-37(7,33(29)38)36(45-20-27-12-11-17-40-19-27)39(50-26(6)43)18-23(3)32(47-24(4)41)31(39)34(38)48-25(5)42/h8-17,19,23,29-34,36H,1,18,20-21H2,2-7H3 CC1CC2(C(C1OC(=O)C)C(C34COC(C3C(C=CC4OC(=O)C5=CC=CC=C5)C(=C)C)(C2OCC6=CN=CC=C6)C)OC(=O)C)OC(=O)C 4.055 TeroMol:(TKC120338) 8388608 726.267 73 1.220 731119482860137610 731117555476724010 426 +1 1 0.988 0.990 -7.513 1.000 1.000 48.332 C9H17NO4 [M]+ C9H18NO4+ RDHQFKQIGNGIED InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1 Acetylcarnitine CC(=O)OC(CC(=O)O)C[N+](C)(C)C -0.300 163358940;87229113;16213523;7045767;59324224;59324225;126519203;126519204;25217147;25217148;45934020;46213994;46213984;46213985;46213986;46213987;46213988;46213989;46213990;46213991;46213992;46213993;46213995;46213996;46213997;46214163;46214164;46214165;46214166;46214167;46214168;46214169;46214170;46214171;46214172;46214173;46214174;46214175;46214176;46214335;46214336;46214337;46214338;46214339;46214340;46214341;46214342;46214343;46214344;46214345;46214346;46214347;46214348;46214501;46214502;46214503;46214504;129316411;89059970;89059978;89059979;89059980;89059986;89059987;89059989;89059991;1;2;18230;18231;439756;450342;450343;450344;451221;451227;46932132;71308984;71309457;71309741 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000201 HMDB0240771 HMDB0240773);MiMeDB:(MMDBc0000501);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(2 439756 197763 6917959 2733928 18230 7045767 1);LIPIDMAPS:(LMFA07070049 LMFA07070050 LMFA07070060);SUPERNATURAL:(SN0322253);HSDB:(3040-38-8);MESH:(1 7045767);FooDB:(FDB021904 FDB093666 FDB098089);PUBCHEM:(163358940 87229113 16213523 7045767 59324224 59324225 126519203 126519204 25217147 25217148 45934020 46213994 46213984 46213985 46213986 46213987 46213988 46213989 46213990 46213991 46213992 46213993 46213995 46213996 46213997 46214163 46214164 46214165 46214166 46214167 46214168 46214169 46214170 46214171 46214172 46214173 46214174 46214175 46214176 46214335 46214336 46214337 46214338 46214339 46214340 46214341 46214342 46214343 46214344 46214345 46214346 46214347 46214348 46214501 46214502 46214503 46214504 129316411 89059970 89059978 89059979 89059980 89059986 89059987 89059989 89059991 1 2 18230 18231 439756 450342 450343 450344 451221 451227 46932132 71308984 71309457 71309741);GNPS:(CCMSLIB00003139551 CCMSLIB00003134907);NORMAN:(NS00015026 NS00069159);METACYC:(O-ACETYLCARNITINE);CHEBI:(15960 73024 191944 86045 57589);KEGG:(C02571);DSSTox:(DTXSID1040956 DTXSID2048117 DTXSID20584014 DTXSID3040693 DTXSID40859554 DTXSID60745728 DTXSID60947902 DTXSID70745895 DTXSID90196007);LOTUS:(Q311992 Q27074154 Q27140241);YMDB:(YMDB00617 YMDB00351);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 141588503406 204.123 73 1.223 731118612076484606 731117555522861358 427 +1 1 0.049 0.049 -228.943 1.000 1.000 103.178 C16H24N4O4 [M + H]+ C16H25N4O4+ ZIZJPRKHEXCVLL InChI=1S/C16H24N4O4/c21-13-17-9-5-1-3-7-11-19-15(23)20(16(19)24)12-8-4-2-6-10-18-14-22/h1-12H2 1,3-Bis(6-isocyanatohexyl)-1,3-diazetidine-2,4-dione C(CCCN1C(=O)N(C1=O)CCCCCCN=C=O)CCN=C=O 4.000 90132 NORMAN:(NS00051066);CHEBI:(156221);PUBCHEM:(90132) 262178 337.188 73 1.223 731118607995426757 731117555560610098 428 +1 1 0.257 0.257 -219.610 0.995 0.980 66.393 C15H19NO9 [M + H]+ C15H20NO9+ BIPVNAMHZSJSBW InChI=1S/C15H19NO9/c16-8(13(20)21)5-6-1-3-7(4-2-6)24-15-11(19)9(17)10(18)12(25-15)14(22)23/h1-4,8-12,15,17-19H,5,16H2,(H,20,21)(H,22,23) (2S,3S,4S,5R)-6-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid C1=CC(=CC=C1CC(C(=O)O)N)OC2C(C(C(C(O2)C(=O)O)O)O)O -3.300 90933349 PUBCHEM:(90933349);PUBMED:(null) 66 358.114 74 1.226 731119484189731988 731117555610941750 429 +1 5 0.207 0.207 -232.903 0.012 0.012 32.517 C15H19N3O3S [M + K]+ C15H19KN3O3S+ WFPZKUBQJHUZJK InChI=1S/C15H19N3O3S/c1-12(11-18-8-2-3-9-18)10-17-15(19)13-4-6-14(7-5-13)22(16,20)21/h2-9,12H,10-11H2,1H3,(H,17,19)(H2,16,20,21) N-[(2R)-2-methyl-3-pyrrol-1-ylpropyl]-4-sulfamoylbenzamide CC(CNC(=O)C1=CC=C(C=C1)S(=O)(=O)N)CN2C=CC=C2 0.900 154573612 PUBCHEMANNOTATIONBIO;PUBCHEM:(154573612) 16777218 360.077 74 1.229 731118648789227954 731117555657079098 430 +1 1 0.040 0.040 -190.233 1.000 1.000 21.837 C6H9F2N3O3 [M + K]+ C6H9F2KN3O3+ ONWCFJKMEGHZTC InChI=1S/C6H9F2N3O3/c1-13-6(12)4(5(9)10)11-14-2-3(7)8/h3H,2H2,1H3,(H3,9,10) Methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-iminopropanoate COC(=O)C(=NOCC(F)F)C(=N)N 1.400 21746240;54160188;88500189 PUBCHEM:(21746240 54160188 88500189) 2 248.025 74 1.229 731118614404323364 731117555745159486 431 +1 1 0.019 0.019 -159.490 1.000 0.997 86.466 C18H21N3O3 [M + H]+ C18H22N3O3+ VFDITNJRGZOEDF InChI=1S/C18H21N3O3/c22-13-19-7-1-4-16-10-17(5-2-8-20-14-23)12-18(11-16)6-3-9-21-15-24/h10-12H,1-9H2 1,3,5-Tris(3-isocyanatopropyl)benzene C1=C(C=C(C=C1CCCN=C=O)CCCN=C=O)CCCN=C=O 6.100 88704352 PUBCHEM:(88704352) 2 328.166 74 1.230 731118657072978441 731117555791296834 432 +1 1 0.663 0.915 -76.900 1.000 1.000 99.097 C9H16N2O5 [M + H]+ C9H17N2O5+ FUZOZPRKGAXGOB InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) gamma-Glutamyl-2-aminobutyrate CCC(C(=O)O)NC(=O)CCC(C(=O)O)N -3.200 144254137;53819929;7014902;7014903;14253341;129361382;129361383;129361384;78437958 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0240645 HMDB0242176);BloodExposome:(78437958);METACYC:(CPD-12050 CPD-22077);PLANTCYC:(CPD-22077);CHEBI:(133093 189406 176875 133092);KEGG:(C21015);MESH:(7014903 14253341);PUBCHEM:(144254137 53819929 7014902 7014903 14253341 129361382 129361383 129361384 78437958);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 188877166 233.114 74 1.232 731118615687780413 731117555837434182 433 +1 1 0.103 0.103 -453.475 0.987 0.991 51.703 C25H31N5O8 [M + H]+ C25H32N5O8+ KBVXTGMSVOGSFI InChI=1S/C25H31N5O8/c26-18(10-16-6-8-17(32)9-7-16)23(36)30-20(14-31)25(38)29-19(11-15-4-2-1-3-5-15)24(37)28-12-21(33)27-13-22(34)35/h1-9,18-20,31-32H,10-14,26H2,(H,27,33)(H,28,37)(H,29,38)(H,30,36)(H,34,35) 2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-3-phenylpropanamido)acetamido]acetic acid C1=CC=C(C=C1)CC(C(=O)NCC(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CC=C(C=C2)O)N -1.022 9984441;134824657;85082985 COCONUT:(CNP0130406);HMDB:(HMDB0303767);SUPERNATURAL:(SN0181385);FooDB:(FDB021365);PUBCHEM:(9984441 134824657 85082985);PUBMED:(null) 540016714 530.224 74 1.232 731118611271178216 731117555879377226 434 +1 1 0.240 0.240 -216.739 1.000 1.000 164.916 C16H18N2O4 [M + H]+ C16H19N2O4+ UKTJYKWYGRZZBQ InChI=1S/C16H18N2O4/c1-21-13-6-4-12(5-7-13)8-9-17-15(19)16(20)18-11-14-3-2-10-22-14/h2-7,10H,8-9,11H2,1H3,(H,17,19)(H,18,20) N-Furan-2-ylmethyl-N'-[2-(4-methoxy-phenyl)-ethyl]-oxalamide COC1=CC=C(C=C1)CCNC(=O)C(=O)NCC2=CC=CO2 1.800 2876462 SUPERNATURAL:(SN0373064);PUBCHEM:(2876462) 1048578 303.135 74 1.234 731118664740166224 731117555925514574 435 +1 2 0.107 0.107 -509.834 0.048 0.059 39.659 C20H29N5O6 [M + H]+ C20H30N5O6+ IDTZDYIXTCIBCF InChI=1S/C20H29N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14-16,25H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28) 2-(butoxycarbonylamino)-3-[[2-[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid CCCCOC(=O)NC(CNC(=O)CC1CC(NO1)C2=CC=C(C=C2)C(=N)N)C(=O)O -1.900 67623676;77325051;70070604;164664428 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(67623676 77325051 70070604 164664428) 16777218 436.218 74 1.236 731118612206508046 731117555967457618 436 +1 1 0.015 0.015 -222.389 0.995 0.998 104.375 C10H7NO5S [M + H]+ C10H8NO5S+ GASPSNIEUBWWJU InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,12H,(H,14,15,16) 1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso- C1=CC=C2C(=C1)C(=CC(=C2O)N=O)S(=O)(=O)O 1.500 4486846;5072298;21236091;77257 PUBCHEMANNOTATIONBIO;NORMAN:(NS00030102);HMDB:(HMDB0245267);BloodExposome:(77257);MESH:(77257);PUBCHEM:(4486846 5072298 21236091 77257);DSSTox:(DTXSID2063131 DTXSID60590977);PUBMED 137460187214 254.011 74 1.236 731118618510547047 731117556009400662 437 +1 1 0.020 0.020 -449.111 1.000 1.000 64.753 C10H21NO4S [M + Na]+ C10H21NNaO4S+ DIHKVPYXDILXIT InChI=1S/C10H21NO4S/c1-3-5-9(6-4-2)10(12)15-16(13,14)8-7-11/h9H,3-8,11H2,1-2H3 2-Aminoethylsulfonyl 2-propylpentanoate CCCC(CCC)C(=O)OS(=O)(=O)CCN 1.600 91070994 BloodExposome:(91070994);PUBCHEM:(91070994);PUBMED 4194370 274.108 74 1.236 731118620154714252 731117556051343706 438 +1 1 0.335 0.335 -120.536 1.000 0.997 80.947 C11H19NO7 [M + H]+ C11H20NO7+ PQTBFFDFWLSIFO InChI=1S/C11H19NO7/c1-2-11(4-12,5-14)19-10-9(17)8(16)7(15)6(3-13)18-10/h6-10,13-17H,2-3,5H2,1H3 Sachaloside V CCC(CO)(C#N)OC1C(C(C(C(O1)CO)O)O)O -2.200 74081856;163024896;163024897;23658841 COCONUT:(CNP0302287);TeroMol:(TKC092928);SUPERNATURAL:(SN0292684);PUBCHEM:(74081856 163024896 163024897 23658841);LOTUS:(Q105213434 Q105213432);KNAPSACK:(PQTBFFDFWLSIFO-UHFFFAOYSA-N) 279969810 278.124 74 1.236 731118617722017883 731117556093286750 439 +1 2 0.008 0.008 -265.322 0.332 0.542 47.697 C14H14F2N4O3 [M + Na]+ C14H14F2N4NaO3+ RFKWWTPLZREYOI InChI=1S/C14H14F2N4O3/c1-20-7-9(14(19-20)23-2)13(22)17-6-12(21)18-8-3-4-10(15)11(16)5-8/h3-5,7H,6H2,1-2H3,(H,17,22)(H,18,21) N-(2-((3,4-difluorophenyl)amino)-2-oxoethyl)-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide CN1C=C(C(=N1)OC)C(=O)NCC(=O)NC2=CC(=C(C=C2)F)F 0.900 121091919 PUBCHEM:(121091919) 2 347.091 74 1.237 731118630262986983 731117556131035490 440 +1 1 0.284 0.284 -241.065 1.000 1.000 77.618 C12H14N2O5 [M + H]+ C12H15N2O5+ NXVKHTBMQFFREL InChI=1S/C12H14N2O5/c1-6(15)14-8(12(18)19)5-10(17)7-3-2-4-9(16)11(7)13/h2-4,8,16H,5,13H2,1H3,(H,14,15)(H,18,19) (2S)-2-acetamido-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid CC(=O)NC(CC(=O)C1=C(C(=CC=C1)O)N)C(=O)O 0.000 54136162;128871 MESH:(128871);PUBCHEM:(54136162 128871);DSSTox:(DTXSID00928290);PUBMED 137438953542 267.098 74 1.238 731118624214800582 731117556172978534 441 +1 1 0.995 0.995 -8.871 1.000 1.000 80.491 C11H14N4O2 [M + H]+ C11H15N4O2+ NAKUGCPAQTUSBE InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16) 3-[(1H-imidazol-4-yl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione C1CC2C(=O)NC(C(=O)N2C1)CC3=CN=CN3 -0.400 67859438;9816083;7408266;7408684;102491877;3085031;141961796;360579;449094 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0289471);NORMAN:(NS00069934);HMDB:(HMDB0250630);BloodExposome:(449094);CHEBI:(90039);SUPERNATURAL:(SN0240184);MESH:(449094);PUBCHEM:(67859438 9816083 7408266 7408684 102491877 3085031 141961796 360579 449094);DSSTox:(DTXSID60866301 DTXSID90962567);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137496887406 235.119 74 1.238 731119485007621297 731117556210727274 442 +1 1 0.113 0.113 -236.725 0.960 0.926 39.515 C20H33NO13 [M + H]+ C20H34NO13+ BQUDPJQDCONIAM InChI=1S/C20H33NO13/c22-3-6-1-8(13(27)16(30)11(6)25)21-9-2-7(4-23)12(26)19(14(9)28)34-20-18(32)17(31)15(29)10(5-24)33-20/h1-2,8-32H,3-5H2 (2S,3R,4S,5S,6R)-2-[(1S,2R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol C1=C(C(C(C(C1NC2C=C(C(C(C2O)OC3C(C(C(C(O3)CO)O)O)O)O)CO)O)O)O)CO -6.600 122706040 METACYC:(CPD-18792);PUBCHEM:(122706040);PUBMED:(null) 2114 496.203 74 1.240 731118620175685783 731117556252670318 443 +1 1 0.068 0.068 -310.785 0.942 0.923 46.394 C20H33NO11 [M + H]+ C20H34NO11+ GADCWSZSMWEGDO InChI=1S/C20H33NO11/c1-8(23)21-11-13(25)12(24)9(6-22)27-17(11)26-7-10-14-15(30-19(2,3)29-14)16-18(28-10)32-20(4,5)31-16/h9-18,22,24-25H,6-7H2,1-5H3,(H,21,23) N-[4,5-dihydroxy-6-(hydroxymethyl)-2-({4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-8-yl}methoxy)oxan-3-yl]acetamide CC(=O)NC1C(C(C(OC1OCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)CO)O)O -1.600 16397571;3669399 COCONUT:(CNP0369957);SUPERNATURAL:(SN0100219);PUBCHEM:(16397571 3669399) 3145730 464.213 75 1.244 731118620855163056 731117556298807666 444 +1 1 0.072 0.072 -130.316 0.833 0.331 111.521 C16H16N2O3 [M + H]+ C16H17N2O3+ BUGCHAIWUSBYIZ InChI=1S/C16H16N2O3/c1-11(19)17-13-3-7-15(8-4-13)21-16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20) Bis(p-acetylaminophenyl) ether CC(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C 2.414 95125 MESH:(95125);PUBCHEM:(95125);DSSTox:(DTXSID00184733);PUBMED:(null) 137438953542 285.124 75 1.244 731118637221337416 731117556340750710 445 +1 1 0.185 0.185 -174.013 1.000 1.000 88.040 C11H17N3O4 [M + H]+ C11H18N3O4+ BMMZGRLRFPSWKY InChI=1S/C11H17N3O4/c1-8(2)10(16)18-7-9(15)12-3-5-14-6-4-13-11(14)17/h1,3-7H2,2H3,(H,12,15)(H,13,17) N-(beta-(2-Methacryloxyacetamido)ethyl)ethylene urea CC(=C)C(=O)OCC(=O)NCCN1CCNC1=O -0.500 76533 NORMAN:(NS00028991);PUBCHEM:(76533);DSSTox:(DTXSID60184895) 137439215618 256.129 75 1.245 731118639905692011 731117556395276666 446 +1 1 0.181 0.181 -165.403 1.000 1.000 171.010 C8H15NO5 [M + H]+ C8H16NO5+ JJCAYTVAYSGVLA InChI=1S/C8H15NO5/c1-8(2,3)14-7(13)9-4-5(10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12) (S)-3-((tert-Butoxycarbonyl)amino)-2-hydroxypropanoic acid CC(C)(C)OC(=O)NCC(C(=O)O)O -0.100 12959850;11264189;10899749 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(12959850 11264189 10899749);DSSTox:(DTXSID40447672 DTXSID60460484 DTXSID70514043) 137506062338 206.103 75 1.247 731118634100775176 731117556441414014 447 +1 1 0.746 0.746 -170.456 1.000 1.000 151.249 C15H21NO7 [M + H]+ C15H22NO7+ YXZQVDUYZDQKCK InChI=1S/C15H21NO7/c1-21-9-3-2-8(4-5-16)10(6-9)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-4,9-15,17-20H,6-7H2,1H3 COC1CC(C(=CC#N)C=C1)OC2C(C(C(C(O2)CO)O)O)O -1.800 163116022;163116023;122210692 COCONUT:(CNP0436394);SUPERNATURAL:(SN0463312);PUBCHEM:(163116022 163116023 122210692) 3145730 328.140 75 1.248 731118636873210162 731117556491745666 448 +1 2 0.040 0.040 -468.110 0.417 0.361 41.394 C19H27N5O6 [M + H]+ C19H28N5O6+ LVNILKSSFHCSJZ InChI=1S/C19H27N5O6/c20-12(6-8-15(21)25)17(27)23-13(7-9-16(22)26)18(28)24-14(19(29)30)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,20H2,(H2,21,25)(H2,22,26)(H,23,27)(H,24,28)(H,29,30) 2-[[5-Amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)N -1.587 145455042;18220631 CHEBI:(162086);PUBCHEM:(145455042 18220631) 34 422.203 75 1.248 731118634771863828 731117556571437446 449 +1 1 0.031 0.031 -176.069 0.880 0.919 80.719 C17H14N4O2S2 [M + K]+ C17H14KN4O2S2+ VLHBGRUVTKABLH InChI=1S/C17H14N4O2S2/c18-14(22)12-6-8-13(9-7-12)15(23)19-16-20-21-17(25-16)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,22)(H,19,20,23) 4-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide C1=CC=C(C=C1)CSC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C(=O)N 2.700 51175746 PUBCHEM:(51175746) 2 409.020 75 1.249 731118735779093876 731117556613380490 451 +1 1 0.160 0.160 -257.614 1.000 1.000 112.283 C16H16N2O5 [M + H]+ C16H17N2O5+ GFSKVJZKSAGFJY InChI=1S/C16H16N2O5/c1-10-4-5-14(15(6-10)18(20)21)16(19)17-11-7-12(22-2)9-13(8-11)23-3/h4-9H,1-3H3,(H,17,19) N-(3,5-dimethoxyphenyl)-4-methyl-2-nitrobenzamide CC1=CC(=C(C=C1)C(=O)NC2=CC(=CC(=C2)OC)OC)[N+](=O)[O-] 2.900 45272830 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(45272830);PUBMED:(null) 16777282 317.114 75 1.250 731118623933782203 731117556655323534 452 +1 1 0.818 0.978 -67.286 1.000 1.000 134.861 C11H12N2O3 [M + H]+ C11H13N2O3+ LDCYZAJDBXYCGN InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) Tript-Oh C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N 0.297 17908938;9837352;6971044;6971055;51035561;51035562;51035563;51038745;154353054;163735385;129673955;102059443;102425194;162642040;156768731;145843760;25243949;88162458;88162818;71749398;11127860;10878729;144;199528;439280;450587;133688562;11770016;18728408 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000472);MiMeDB:(MMDBc0031941 MMDBc0047911);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(144 439280);SUPERNATURAL:(SN0202274);HSDB:(56-69-9);MESH:(144 439280);FooDB:(FDB006231);PUBCHEM:(17908938 9837352 6971044 6971055 51035561 51035562 51035563 51038745 154353054 163735385 129673955 102059443 102425194 162642040 156768731 145843760 25243949 88162458 88162818 71749398 11127860 10878729 144 199528 439280 450587 133688562 11770016 18728408);GNPS:(CCMSLIB00000578036 CCMSLIB00000085728);COCONUT:(CNP0403850);NORMAN:(NS00002848 NS00093559);METACYC:(5-HYDROXY-TRYPTOPHAN);PLANTCYC:(5-HYDROXY-TRYPTOPHAN);CHEBI:(43186 17780 28171 58266);KEGG:(C01017 C00643);DSSTox:(DTXSID1025437 DTXSID20639876 DTXSID40195863 DTXSID50859863 DTXSID80857852);LOTUS:(Q27103541 Q238544);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LDCYZAJDBXYCGN-UHFFFAOYSA-N) 139443182462 221.093 75 1.250 731118636084680990 731117556693072274 453 +1 1 0.189 0.189 -139.788 1.000 0.996 101.057 C16H18N2O3 [M + H]+ C16H19N2O3+ LBPROSYXQQJFBU InChI=1S/C16H18N2O3/c1-20-14-7-3-12(4-8-14)17-11-16(19)18-13-5-9-15(21-2)10-6-13/h3-10,17H,11H2,1-2H3,(H,18,19) N-(4-methoxyphenyl)-2-[(4-methoxyphenyl)amino]acetamide COC1=CC=C(C=C1)NCC(=O)NC2=CC=C(C=C2)OC 2.800 2749599 COCONUT:(CNP0145557);PUBCHEM:(2749599) 2097154 287.140 75 1.251 731118739277143423 731117556730821014 454 +1 1 0.145 0.145 -185.453 0.858 0.927 81.402 C14H12Cl2N4O3 [M + H]+ C14H13Cl2N4O3+ CKAHYZXOQMKKEH InChI=1S/C14H12Cl2N4O3/c1-18-10-11(19(2)14(22)20(3)12(10)21)17-13(18)23-9-6-7(15)4-5-8(9)16/h4-6H,1-3H3 8-(2,5-Dichlorophenoxy)-1,3,7-trimethylpurine-2,6-dione CN1C2=C(N=C1OC3=C(C=CC(=C3)Cl)Cl)N(C(=O)N(C2=O)C)C 2.700 1116117 SUPERNATURAL:(SN0047832);PUBCHEM:(1116117) 1048578 355.035 75 1.251 731118642103507328 731117556772764058 455 +1 1 0.036 0.036 -235.415 1.000 1.000 199.186 C14H17NO6 [M + H]+ C14H18NO6+ VJAWBEFMCIINFU InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3 Nitrothal-isopropyl CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C 3.100 43704 NORMAN:(NS00004811);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(82026);SUPERNATURAL:(SN0391641);KEGG:(C18873);PUBCHEM:(43704);DSSTox:(DTXSID5037579);PUBMED:(null) 137507373410 296.114 75 1.252 731118666308835954 731117556827290014 456 +1 1 0.150 0.150 -369.924 0.787 0.582 100.685 C19H19FN8O5 [M + H]+ C19H20FN8O5+ OSRHQFAITKCASI InChI=1S/C19H19FN8O5/c20-11-5-8(1-2-10(11)17(31)26-12(18(32)33)3-4-13(29)30)23-6-9-7-24-16-14(25-9)15(21)27-19(22)28-16/h1-2,5,7,12,23H,3-4,6H2,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28) 2'-Fluoroaminopterin C1=CC(=C(C=C1NCC2=CN=C3C(=N2)C(=NC(=N3)N)N)F)C(=O)NC(CCC(=O)O)C(=O)O -0.241 128778;44272288 MESH:(128778);PUBCHEM:(128778 44272288);DSSTox:(DTXSID101006389);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137472507974 459.155 75 1.252 731118679659305731 731117556869233058 457 +1 1 0.104 0.104 -230.313 0.981 0.961 62.369 C19H31NO11 [M + H]+ C19H32NO11+ VKPUKCUTYAXWQE InChI=1S/C19H31NO11/c1-11(21)20-16-18(30-14(4)24)17(29-13(3)23)15(10-28-12(2)22)31-19(16)27-9-8-26-7-6-25-5/h15-19H,6-10H2,1-5H3,(H,20,21) [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-methoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCCOCCOC)COC(=O)C)OC(=O)C)OC(=O)C -1.200 68231143;57076738 PUBCHEM:(68231143 57076738) 2 450.198 75 1.253 731118638148278624 731117556974090666 459 +1 1 0.019 0.019 -145.119 0.978 0.987 93.803 C6H14N4O5 [M + Na]+ C6H14N4NaO5+ OEZOXQNPKPIBCM InChI=1S/C6H14N4O5/c7-10-9-1-3(11)5(13)6(14)4(12)2-15-8/h3-6,11-14H,1-2,8H2 (2R,3R,4R,5R)-1-aminooxy-6-azidohexane-2,3,4,5-tetrol C(C(C(C(C(CON)O)O)O)O)N=[N+]=[N-] -2.200 90294862 PUBCHEM:(90294862) 2 245.086 75 1.253 731118644297128332 731117557016033710 460 +1 1 0.029 0.029 -119.927 1.000 1.000 89.455 C4H8N4O4 [M + K]+ C4H8KN4O4+ GSUMZAMXDRIYCL InChI=1S/C4H8N4O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H2 1,4-Dinitropiperazine C1CN(CCN1[N+](=O)[O-])[N+](=O)[O-] 0.800 20124 NORMAN:(NS00031027);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(20124);DSSTox:(DTXSID00194458);PUBMED:(null) 137506324546 215.017 75 1.253 731118626081265873 731117557066365362 461 +1 1 0.030 0.030 -170.429 1.000 1.000 169.081 C16H16N2O4 [M + H]+ C16H17N2O4+ OZRRZLVTXYZFKD InChI=1S/C16H16N2O4/c1-9-3-11(7-13(19)5-9)17-15(21)16(22)18-12-4-10(2)6-14(20)8-12/h3-8,19-20H,1-2H3,(H,17,21)(H,18,22) N,N'-bis(3-hydroxy-5-methylphenyl)ethanediamide CC1=CC(=CC(=C1)O)NC(=O)C(=O)NC2=CC(=CC(=C2)C)O 2.400 14355694 COCONUT:(CNP0331478);SUPERNATURAL:(SN0279502);PUBCHEM:(14355694);LOTUS:(Q105204066) 271581186 301.119 75 1.253 731118649841998266 731117557108308406 462 +1 1 0.147 0.147 -242.651 1.000 0.995 120.874 C13H12N4O7S2 [M + K]+ C13H12KN4O7S2+ ACJKZPIUVRPZLE InChI=1S/C13H12N4O7S2/c14-16-15-8-1-3-9(4-2-8)25-13(7-12(20)21,26(22,23)24)17-10(18)5-6-11(17)19/h1-6,18-19H,7H2,(H,20,21)(H,22,23,24) 3-(4-Azidophenyl)sulfanyl-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid C1=CC(=CC=C1N=[N+]=[N-])SC(CC(=O)O)(N2C(=CC=C2O)O)S(=O)(=O)O 2.100 57146076 PUBCHEM:(57146076) 2 438.979 75 1.253 731119189107861876 731117557162834362 463 +1 1 0.472 0.472 -286.201 1.000 0.999 68.181 C20H32N2O11 [M + H]+ C20H33N2O11+ ZMJLGFYJHWQAKO InChI=1S/C20H32N2O11/c21-11(6-23)15(27)18(12(26)7-24)33-19-14(17(29)16(28)13(8-25)32-19)22-20(30)31-9-10-4-2-1-3-5-10/h1-5,11-19,23-29H,6-9,21H2,(H,22,30) benzyl N-[(2S,4S,5S)-2-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate C1=CC=C(C=C1)COC(=O)NC2C(C(C(OC2OC(C(CO)O)C(C(CO)N)O)CO)O)O -3.600 58693650;91190314 PUBCHEM:(58693650 91190314) 2 477.209 75 1.253 731119192870152587 731117557208971710 464 +1 1 0.250 0.250 -171.787 1.000 1.000 103.105 C13H15NO6 [M + H]+ C13H16NO6+ NKFMNXWFVKKPIJ InChI=1S/C13H15NO6/c14-10(13(19)20)4-7-1-2-8(5-11(15)16)9(3-7)6-12(17)18/h1-3,10H,4-6,14H2,(H,15,16)(H,17,18)(H,19,20) 2-Amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid C1=CC(=C(C=C1CC(C(=O)O)N)CC(=O)O)CC(=O)O -2.500 37708 PUBCHEM:(37708);DSSTox:(DTXSID30958368) 137438953474 282.098 75 1.254 731118642019621238 731117557313829318 466 +1 1 0.797 0.883 -15.641 0.546 0.478 56.603 C6H8O7 [M + H3N + H]+ C6H12NO7+ KRKNYBCHXYNGOX InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) Citrate C(C(=O)O)C(CC(=O)O)(C(=O)O)O -1.790 22051957;4099777;4342083;9815540;9990172;155882893;87060892;87111074;87306242;19782904;76764134;16213286;16213403;16217547;16219104;154016201;154078114;163720830;163720831;129761155;102066902;10012881;25113638;10241686;10313505;88113319;159218792;159218793;159218796;159218797;88162338;153694039;153694091;153694107;153694108;153694109;153694882;153694905;153694912;153708164;153708165;153709760;54009685;59575930;311;24802;31348;12303293;12303294;12303295;3853591 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000094);MiMeDB:(MMDBc0000024);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(13725959 5284342 23666341 165228 71474 6435836 6335613 2735208 13344 91886505 87184527 13520 21986909 6224 24802 8949 129721020 129675814 18171 22230 18954 2724118 3853591 311 8950 129850702 31348);SUPERNATURAL:(SN0193397);HSDB:(3012-65-5 144-33-2 77-92-9 68-04-2 7693-13-2 866-84-2);MESH:(311 31348);FooDB:(FDB008943 FDB030735);PUBCHEM:(22051957 4099777 4342083 9815540 9990172 155882893 87060892 87111074 87306242 19782904 76764134 16213286 16213403 16217547 16219104 154016201 154078114 163720830 163720831 129761155 102066902 10012881 25113638 10241686 10313505 88113319 159218792 159218793 159218796 159218797 88162338 153694039 153694091 153694107 153694108 153694109 153694882 153694905 153694912 153708164 153708165 153709760 54009685 59575930 311 24802 31348 12303293 12303294 12303295 3853591);GNPS:(CCMSLIB00000479610);COCONUT:(CNP0149674);NORMAN:(NS00082175 NS00077225 NS00078685 NS00079817 NS00086538 NS00007335 NS00091391 NS00102226 NS00080654 NS00102228 NS00078479 NS00080625 NS00083372 NS00081086 NS00078207 NS00102833);METACYC:(CIT);PLANTCYC:(CIT);CHEBI:(64735 63076 30769 35802 63037 64754 76049 53258 31404 32142 35810 64746 64733 35806 35809 131389 16947);KEGG:(C00158);DSSTox:(DTXSID301014966 DTXSID8042501 DTXSID80273977 DTXSID1049437 DTXSID3020332 DTXSID30155037 DTXSID20583845 DTXSID50889423 DTXSID5020079 DTXSID10589952 DTXSID80584439 DTXSID80872904 DTXSID601011292 DTXSID40438005 DTXSID2026363 DTXSID50893545 DTXSID8027325 DTXSID7074668 DTXSID30486651 DTXSID5041221 DTXSID10889469 DTXSID70883185 DTXSID00976276 DTXSID2040781);LOTUS:(Q159683);YMDB:(YMDB00086);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(KRKNYBCHXYNGOX-UHFFFAOYSA-N) 139577465726 210.061 75 1.255 731118668519234185 731117557359966666 467 +1 3 0.026 0.026 -395.511 0.050 0.176 19.131 C11H17N9O [M + Na]+ C11H17N9NaO+ PBQCPSIMELBFAM InChI=1S/C11H17N9O/c1-4-19-8(3)9(7(2)16-19)5-13-14-10(21)6-20-11(12)15-17-18-20/h5H,4,6H2,1-3H3,(H,14,21)(H2,12,15,18) 2-(5-amino-1H-tetrazol-1-yl)-N'-[(E)-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]acetohydrazide CCN1C(=C(C(=N1)C)C=NNC(=O)CN2C(=NN=N2)N)C -0.300 9616977;5424379;948010 CHEBI:(120600);PUBCHEM:(9616977 5424379 948010);DSSTox:(DTXSID901328002);PUBMED 137438953570 314.145 75 1.255 731118702295964729 731117557401909710 468 +1 2 0.360 0.360 -222.792 0.022 0.033 56.736 C12H19NO6 [M + K]+ C12H19KNO6+ KPGHMDCUHKBWHJ InChI=1S/C12H19NO6/c1-11(2,3)19-10(17)13-12(9(16)18-4)5-7(6-12)8(14)15/h7H,5-6H2,1-4H3,(H,13,17)(H,14,15) Cis-3-{[(tert-butoxy)carbonyl]amino}-3-(methoxycarbonyl)cyclobutane-1-carboxylic acid CC(C)(C)OC(=O)NC1(CC(C1)C(=O)O)C(=O)OC 0.700 136575472 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(136575472);DSSTox:(DTXSID601133218) 137506062338 312.083 75 1.256 731118647317027237 731117557452241362 469 +1 1 0.142 0.142 -139.419 0.951 0.500 70.688 C12H15NO4S [M + CH2O2 + H]+ C13H18NO6S+ WSOCUVDAIZMOCD InChI=1S/C12H15NO4S/c1-9(14)13-11(12(15)16)8-18(17)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16) N-Acetyl-3-(phenylmethanesulfinyl)-L-alanine CC(=O)NC(CS(=O)CC1=CC=CC=C1)C(=O)O -0.100 64583710;101630070;71404447 METACYC:(CPD-26166);PUBCHEM:(64583710 101630070 71404447);DSSTox:(DTXSID40825294) 137438955522 316.086 75 1.256 731118653985970645 731117557494184406 470 +1 1 0.104 0.104 -268.318 1.000 0.995 109.147 C10H21N5O5 [M + K]+ C10H21KN5O5+ BTUQKOSSXXOTEE InChI=1S/C10H21N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h4-10,12-13,15-18H,1-3,11H2 2-(6-Amino-1-oxido-1,2,3,4,5,6,7,8-octahydropurin-1-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol C1NC2C(C([NH+]1[O-])N)NCN2C3C(C(C(O3)CO)O)O 0.000 163133867;163133869 COCONUT:(CNP0447682);SUPERNATURAL:(SN0123334);PUBCHEM:(163133867 163133869) 3145730 330.119 75 1.256 731119196649220525 731117557670345186 473 +1 1 0.716 0.824 -105.056 1.000 0.989 123.762 C11H13NO4 [M + H]+ C11H14NO4+ DMJYNLHZLIZUQE InChI=1S/C11H13NO4/c1-5-7-4-10(14)9(13)3-6(7)2-8(12-5)11(15)16/h3-5,8,12-14H,2H2,1H3,(H,15,16) 6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid CC1C2=CC(=C(C=C2CC(N1)C(=O)O)O)O -1.600 102399986;92150033;92150034;92256312;90645671;162692;12146808 COCONUT:(CNP0298841);BloodExposome:(162692);SUPERNATURAL:(SN0069622);MESH:(162692);PUBCHEM:(102399986 92150033 92150034 92256312 90645671 162692 12146808);DSSTox:(DTXSID40904134);LOTUS:(Q104985132 Q104985133);GNPS:(CCMSLIB00000579734);PUBMED:(null) 137714733126 224.092 75 1.256 731118653025475013 731117557720676838 474 +1 1 0.192 0.242 -175.570 1.000 0.805 176.497 C14H17NO7 [M + H]+ C14H18NO7+ RSMOYVJMDHSTEV InChI=1S/C14H17NO7/c15-5-9(17)7-1-3-8(4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2 P-Glucosyloxymandelonitrile C1=CC(=CC=C1C(C#N)O)OC2C(C(C(C(O2)CO)O)O)O -1.082 4479449;87265795;154497751;162956437;441465 COCONUT:(CNP0227389);CHEBI:(10626);SUPERNATURAL:(SN0334071);KEGG:(C08330);PUBCHEM:(4479449 87265795 154497751 162956437 441465);DSSTox:(DTXSID80331581);KNAPSACK:(RSMOYVJMDHSTEV-UHFFFAOYSA-N) 137442099506 312.108 75 1.257 731118682092002102 731117557846505966 476 +1 1 0.038 0.038 -308.968 1.000 1.000 113.792 C18H14N2O3S3 [M + K]+ C18H14KN2O3S3+ WXUBELMQXKIUPU InChI=1S/C18H14N2O3S3/c1-2-11-3-6-13(7-4-11)25-15-8-5-12(9-14(15)20(22)23)10-16-17(21)19-18(24)26-16/h3-10H,2H2,1H3,(H,19,21,24) CCC1=CC=C(C=C1)SC2=C(C=C(C=C2)C=C3C(=O)NC(=S)S3)[N+](=O)[O-] 5.500 72836936 PUBCHEMANNOTATIONBIO;PUBCHEM:(72836936) 16777218 440.982 75 1.257 731119131163551895 731117557913614834 477 +1 1 0.298 0.298 -195.214 1.000 1.000 92.605 C11H20N2O3 [M + H]+ C11H21N2O3+ YKUSCXGLCUEWME InChI=1S/C11H20N2O3/c1-9(2)11(16)12-6-5-7-13(3,4)8-10(14)15/h1,5-8H2,2-4H3,(H-,12,14,15,16)/p+1 2-[Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate CC(=C)C(=O)NCCC[N+](C)(C)CC(=O)O 0.500 3019214;11368171 NORMAN:(NS00058294);PUBCHEM:(3019214 11368171);DSSTox:(DTXSID201003607) 137439215618 229.155 75 1.257 731118653809809868 731117558043638266 479 +1 2 0.076 0.076 -458.306 0.175 0.247 42.232 C20H35NO11 [M + H]+ C20H36NO11+ JNMPSQHYACAHGC InChI=1S/C20H35NO11/c1-5-6-27-16-15(30-19-17(16)31-20(3,4)32-19)10(24)8-28-18-12(21-9(2)23)14(26)13(25)11(7-22)29-18/h10-19,22,24-26H,5-8H2,1-4H3,(H,21,23) N-[2-(2-{2,2-dimethyl-6-propoxy-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}-2-hydroxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid CCCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C -1.700 95370703;95370704;16397492;3708399 COCONUT:(CNP0185416);SUPERNATURAL:(SN0170187);PUBCHEM:(95370703 95370704 16397492 3708399) 3145730 466.229 75 1.258 731118654770305535 731117558135912962 481 +1 2 0.018 0.018 -304.446 0.177 0.500 185.772 C12H17NO6 [M - H2O + H]+ C12H16NO5+ XKONTUHRXXHKBX InChI=1S/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1-2,7-11,14-17H,3-5H2 1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-3-ene-1-carbonitrile C1C=CCC1(C#N)OC2C(C(C(C(O2)CO)O)O)O -1.300 163040014;163040015 COCONUT:(CNP0320676);SUPERNATURAL:(SN0432726);PUBCHEM:(163040014 163040015);LOTUS:(Q105329622) 271581186 254.103 75 1.258 731118675729242844 731117558173661702 482 +1 1 0.154 0.154 -132.459 1.000 0.995 149.151 C12H16N2O3 [M + H]+ C12H17N2O3+ NAVINQILRLVMFU InChI=1S/C12H16N2O3/c13-10(6-16-7-12(14)15)8-1-2-11-9(5-8)3-4-17-11/h1-2,5,10H,3-4,6-7,13H2,(H2,14,15) 2-[2-Amino-2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]acetamide C1COC2=C1C=C(C=C2)C(COCC(=O)N)N -0.400 61328190 PUBCHEM:(61328190) 2 237.124 76 1.259 731118686349220729 731117558215604746 483 +1 2 0.052 0.052 -374.364 0.015 0.023 41.597 C17H18N6O5 [M + H]+ C17H19N6O5+ XFRGIIFPTJUSFX InChI=1S/C17H18N6O5/c18-9-4-2-1-3-8(9)17(26)28-13-10(5-24)27-16(12(13)25)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5,18H2,(H2,19,20,21) 3'-O-Anthraniloyladenosine C1=CC=C(C(=C1)C(=O)OC2C(OC(C2O)N3C=NC4=C(N=CN=C43)N)CO)N -0.522 54467117 MESH:(54467117);PUBCHEM:(54467117);PUBMED:(null) 70 387.141 76 1.259 731119132543477925 731117558253353486 484 +1 1 0.024 0.024 -414.169 1.000 1.000 72.713 C13H14N2O6 [M + H]+ C13H15N2O6+ ZIMWCUUEMGFXNW InChI=1S/C13H14N2O6/c14-10(16)6-5-9(13(20)21)15-11(17)7-3-1-2-4-8(7)12(18)19/h1-4,9H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)(H,20,21) 2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]benzoic acid C1=CC=C(C(=C1)C(=O)NC(CCC(=O)N)C(=O)O)C(=O)O -0.400 152655808;134511;134736 BloodExposome:(134511);PUBCHEM:(152655808 134511 134736);DSSTox:(DTXSID70938220) 137443147778 295.093 76 1.259 731118657945393700 731117558295296530 485 +1 1 0.258 0.258 -206.063 0.959 0.826 57.390 C14H17NO9 [M + H]+ C14H18NO9+ FGIQLOOXJCVVDO InChI=1S/C14H17NO9/c16-5-8(17)15-6-3-1-2-4-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-4,9-12,14,16,18-20H,5H2,(H,15,17)(H,21,22) HHPAA glucuronide C1=CC=C(C(=C1)NC(=O)CO)OC2C(C(C(C(O2)C(=O)O)O)O)O -1.500 156960852 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0240379);PUBCHEM:(156960852) 16777226 344.098 76 1.259 731118661112093231 731117558333045270 486 +1 1 0.203 0.203 -178.553 0.994 0.862 65.405 C28H49NO23 [M + H]+ C28H50NO23+ SBUGIUSBEKOXHJ InChI=1S/C28H49NO23/c1-6(34)29-11-14(39)12(37)9(4-32)46-26(11)51-23-17(42)16(41)20(7(35)2-30)49-28(23)50-22-19(44)25(45)48-21(8(36)3-31)24(22)52-27-18(43)15(40)13(38)10(5-33)47-27/h7-28,30-33,35-45H,2-5H2,1H3,(H,29,34) alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)C(CO)O)O)O)C(CO)O)O)O)CO)O)O -9.200 86289293 CHEBI:(77625);PUBCHEM:(86289293) 34 768.278 76 1.259 731119193927117206 731117558374988314 487 +1 1 0.085 0.085 -145.360 0.996 0.846 68.515 C12H14N2O2 [M + H]+ C12H15N2O2+ TWNNGNSBWAJJPW InChI=1S/C12H14N2O2/c1-2-11(14-7-5-13-6-8-14)10-4-9-15-16-12(10)3-1/h1-4,9,13H,5-8H2 1-(1,2-Benzodioxin-5-yl)piperazine C1CN(CCN1)C2=C3C=COOC3=CC=C2 1.800 18362776 PUBCHEM:(18362776) 2 219.113 76 1.259 731118662638819910 731117558416931358 488 +1 1 0.086 0.086 -196.670 1.000 1.000 224.121 C11H15NO7 [M + H]+ C11H16NO7+ OVPTZXRXNNJKSJ InChI=1S/C11H15NO7/c13-5-6-18-7-8(14)1-4-11(17)19-12-9(15)2-3-10(12)16/h13H,1-7H2 (2,5-Dioxopyrrolidin-1-yl) 5-(2-hydroxyethoxy)-4-oxopentanoate C1CC(=O)N(C1=O)OC(=O)CCC(=O)COCCO -2.000 127583 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242493);BloodExposome:(127583);PUBCHEM:(127583);DSSTox:(DTXSID30999610) 137459925002 274.093 76 1.260 731118682318494528 731117558458874402 489 +1 1 0.045 0.045 -319.258 1.000 1.000 156.234 C16H14N2O6 [M + H]+ C16H15N2O6+ ACKHFLCJMXQPFM InChI=1S/C16H14N2O6/c1-23-14-8-7-11(9-13(14)18(21)22)16(20)24-10-15(19)17-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,19) 4-Methoxy-3-nitrobenzoic acid (2-anilino-2-oxoethyl) ester COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2)[N+](=O)[O-] 2.500 2338070 CHEBI:(121513);PUBCHEM:(2338070);DSSTox:(DTXSID301325836);PUBMED:(null) 137438953570 331.093 76 1.260 731118685522942819 731117558505011750 490 +1 1 -Infinity -Infinity -144.867 0.923 0.714 26.078 C12H27NO8 [M + H]+ C12H28NO8+ JWXOGFHPWSMJQE InChI=1S/C12H27NO8/c1-8(3-13)21-11(9(16)4-14)6-19-7-20-12(18-2)10(17)5-15/h8-12,14-17H,3-7,13H2,1-2H3 (2S)-3-[(2R)-1-aminopropan-2-yl]oxy-4-[[(2R)-2,3-dihydroxy-1-methoxypropoxy]methoxy]butane-1,2-diol CC(CN)OC(COCOC(C(CO)O)OC)C(CO)O -3.100 89190102 PUBCHEM:(89190102) 2 314.182 76 1.260 731118665906182747 731117558546954794 491 +1 1 0.142 0.142 -213.970 1.000 0.983 31.849 C11H14N2O3 [M + H]+ C11H15N2O3+ BKWKNAKWUCABSK InChI=1S/C11H14N2O3/c1-7(14)13-5-4-11(16)9-3-2-8(15)6-10(9)12/h2-3,6,15H,4-5,12H2,1H3,(H,13,14) Erebusinone CC(=O)NCCC(=O)C1=C(C=C(C=C1)O)N 0.400 102009523 SUPERNATURAL:(SN0028361);MESH:(102009523);PUBCHEM:(102009523);LOTUS:(Q104937816);PUBMED:(null) 269484102 223.108 76 1.260 731118666392722044 731117558668589622 494 +1 1 0.921 0.938 -18.733 1.000 1.000 49.609 C10H13N5O4 [M + H]+ C10H14N5O4+ OIRDTQYFTABQOQ InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) Myocol C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N -1.844 42626774;154718023;101001971;21580289;21603567;58922336;162472571;136735805;6552084;6560357;136823423;6713976;53346513;53384930;155903793;163480442;23279550;5232242;23424823;118082104;129712279;129712291;134613125;163837056;163837057;134972038;22816614;22864552;69866322;7000182;7040251;7048607;102020621;102020622;162641906;101917632;101944188;101944189;135537873;6420052;59099798;5702004;59460532;146019214;146019216;146019221;140517471;89954368;100935583;100958904;70889269;10492175;638036;644174;148772457;148772458;122654941;165412833;151332114;153713228;71738110;71776184;54152452;123570113;131883911;131883912;121484514;121486812;24031035;11032861;11097670;11129405;139025871;10539954;10611929;10754484;10778501;10890867;10923602;10924111;59848323;10945502;10978491;123223819;191;21704;60961;96368;102198;160739;171798;447270;447916;448374;448378;450776;453548;466397;12358319;12358320;12358321;12358322;12358325;12358335;11807674;164669486;54732806;71056489;71313037;57483912;44400560;57636736;24773269 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000050 HMDB0014340 HMDB0247583);MiMeDB:(MMDBc0000015);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(52950385 32326 54732806 21704 644174 60961 102198 96368);SUPERNATURAL:(SN0266491);HSDB:(58-61-7 5536-17-4);MESH:(21704 60961 96368 102198 160739 447916);FooDB:(FDB003554);PUBCHEM:(42626774 154718023 101001971 21580289 21603567 58922336 162472571 136735805 6552084 6560357 136823423 6713976 53346513 53384930 155903793 163480442 23279550 5232242 23424823 118082104 129712279 129712291 134613125 163837056 163837057 134972038 22816614 22864552 69866322 7000182 7040251 7048607 102020621 102020622 162641906 101917632 101944188 101944189 135537873 6420052 59099798 5702004 59460532 146019214 146019216 146019221 140517471 89954368 100935583 100958904 70889269 10492175 638036 644174 148772457 148772458 122654941 165412833 151332114 153713228 71738110 71776184 54152452 123570113 131883911 131883912 121484514 121486812 24031035 11032861 11097670 11129405 139025871 10539954 10611929 10754484 10778501 10890867 10923602 10924111 59848323 10945502 10978491 123223819 191 21704 60961 96368 102198 160739 171798 447270 447916 448374 448378 450776 453548 466397 12358319 12358320 12358321 12358322 12358325 12358335 11807674 164669486 54732806 71056489 71313037 57483912 44400560 57636736 24773269);GNPS:(CCMSLIB00003135816 CCMSLIB00000084979 CCMSLIB00000578029);COCONUT:(CNP0216822);NORMAN:(NS00010570 NS00069703 NS00081931 NS00098759);METACYC:(ADENOSINE CPD-13918 CPD-8600 SMA-0000181);PLANTCYC:(ADENOSINE);CHEBI:(45327 9978 140569 93913 95180 16335 46515);KEGG:(C00212);DSSTox:(DTXSID101277970 DTXSID1022558 DTXSID10947210 DTXSID301289280 DTXSID30216758 DTXSID30859028 DTXSID80873976);LOTUS:(Q415107 Q105192710 Q190012 Q27165666 Q105192712);YMDB:(YMDB00058);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(OIRDTQYFTABQOQ-UHFFFAOYSA-N) 139443247998 268.104 76 1.260 731118683320933196 731117558584703534 492 +1 1 0.333 0.333 -148.527 0.999 0.801 62.425 C20H29NO12 [M + H]+ C20H30NO12+ OCQMNDCGKQJTNY InChI=1S/C20H29NO12/c21-18(29)17(8-4-2-1-3-5-8)33-20-16(28)14(26)12(24)10(32-20)7-30-19-15(27)13(25)11(23)9(6-22)31-19/h1-5,9-17,19-20,22-28H,6-7H2,(H2,21,29) 2-phenyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}acetamide C1=CC=C(C=C1)C(C(=O)N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -3.600 53463159;3037437;90664212;11248520;181802 COCONUT:(CNP0324197);CHEBI:(181506);SUPERNATURAL:(SN0261800);PUBCHEM:(53463159 3037437 90664212 11248520 181802);DSSTox:(DTXSID90985094);GNPS:(CCMSLIB00000855576 CCMSLIB00000849854);PUBMED:(null) 137442103394 476.177 76 1.260 731118688903551887 731117558626646578 493 +1 1 0.259 0.259 -154.009 0.999 0.500 204.428 C12H15NO4 [M + H]+ C12H16NO4+ SYMUHKDNBUJMAH InChI=1S/C12H15NO4/c1-2-9(13)8(6-12(16)17)7-3-4-10(14)11(15)5-7/h2-5,8-9,14-15H,1,6,13H2,(H,16,17) 4-Amino-3-(3,4-dihydroxyphenyl)hex-5-enoic acid C=CC(C(CC(=O)O)C1=CC(=C(C=C1)O)O)N -1.800 164576157 PUBCHEM:(164576157) 2 238.108 76 1.261 731118672256359102 731117558714726970 495 +1 2 0.026 0.026 -350.851 0.013 0.050 33.875 C18H15N5O5 [M + H]+ C18H16N5O5+ YWYPVHBKJGDTQP InChI=1S/C18H15N5O5/c1-28-16-7-3-5-12(17(16)24)10-19-22-18(25)15-9-14(20-21-15)11-4-2-6-13(8-11)23(26)27/h2-10,24H,1H3,(H,20,21)(H,22,25) N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide COC1=CC=CC(=C1O)C=NNC(=O)C2=CC(=NN2)C3=CC(=CC=C3)[N+](=O)[O-] 2.600 136847312;135423289;3920349 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(136847312 135423289 3920349) 67108866 382.114 76 1.261 731119196712135097 731117558756670014 496 +1 1 0.068 0.068 -200.349 0.999 0.991 182.661 C13H11NO3 [M + H]+ C13H12NO3+ SJBFZHNCSGBLEK InChI=1S/C13H11NO3/c15-11-4-1-9(2-5-11)7-10-3-6-12(13(16)17)14-8-10/h1-6,8,15H,7H2,(H,16,17) Phenopicolinic Acid C1=CC(=CC=C1CC2=CN=C(C=C2)C(=O)O)O 2.300 3043792 COCONUT:(CNP0210937);PUBCHEMANNOTATIONSAFETYANDTOXIC;SUPERNATURAL:(SN0346844);PUBCHEM:(3043792);DSSTox:(DTXSID00204687);LOTUS:(Q7181395);PUBMED;KNAPSACK:(SJBFZHNCSGBLEK-UHFFFAOYSA-N) 137777643602 230.081 76 1.261 731118676052204269 731117558802807362 497 +1 1 0.282 0.282 -347.093 1.000 0.882 62.393 C24H31NO8 [M + H]+ C24H32NO8+ LDKVUIURMJHFPP InChI=1S/C24H31NO8/c1-30-15-4-3-14-6-8-25-7-5-13-9-18(17(31-2)10-16(13)24(14,25)11-15)32-23-22(29)21(28)20(27)19(12-26)33-23/h3-4,6,9-10,15,19-23,26-29H,5,7-8,11-12H2,1-2H3 Glucoerysodine COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C1 0.000 6976898;6976899;23822288;102162598;162994861;44570487;3792560;2802238 COCONUT:(CNP0268166);SUPERNATURAL:(SN0202490);PUBCHEM:(6976898 6976899 23822288 102162598 162994861 44570487 3792560 2802238);LOTUS:(Q105150266 Q104398734);PUBMED:(null);KNAPSACK:(LDKVUIURMJHFPP-UHFFFAOYSA-N) 271581266 462.213 76 1.261 731118693798304678 731117558844750406 498 +1 1 0.255 0.255 -114.654 1.000 1.000 61.390 C7H11NO6 [M + Na]+ C7H11NNaO6+ ZAHSBRLHJRVFAU InChI=1S/C7H11NO6/c8-4(7(12)13)3-14-6(11)2-1-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13) 4-[(2R)-2-amino-2-carboxyethoxy]-4-oxobutanoic acid C(CC(=O)OCC(C(=O)O)N)C(=O)O -4.000 126843518;92529573;3725379;12086047 MiMeDB:(MMDBc0056232);METACYC:(CPD-21990);CHEBI:(136856 134286);PUBCHEM:(126843518 92529573 3725379 12086047);PUBCHEMANNOTATIONDRUG:(null) 1107298338 228.048 76 1.261 731118678380043000 731117558882499146 499 +1 1 -Infinity -Infinity -345.258 0.996 0.659 116.186 C13H14FN5O7 [M + K]+ C13H14FKN5O7+ ZJAYXMUZWSPSAM InChI=1S/C13H14FN5O7/c14-5-7(20)4(1-25-8(12(21)22)13(23)24)26-11(5)19-3-18-6-9(15)16-2-17-10(6)19/h2-5,7-8,11,20H,1H2,(H,21,22)(H,23,24)(H2,15,16,17) 2-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COC(C(=O)O)C(=O)O)O)F)N -1.698 134326988;153465117 PUBCHEM:(134326988 153465117) 2 410.051 76 1.261 731118700127509513 731117559088020062 504 +1 2 0.040 0.040 -219.607 0.301 0.334 96.217 C9H12N4O2 [M + Na]+ C9H12N4NaO2+ HKSDXGJJOAQWBW InChI=1S/C9H12N4O2/c1-6(14)12-8-4-9(11-5-10-8)13(3)7(2)15/h4-5H,1-3H3,(H,10,11,12,14) N-(6-acetamidopyrimidin-4-yl)-N-methylacetamide CC(=O)NC1=CC(=NC=N1)N(C)C(=O)C -0.600 2755866 COCONUT:(CNP0031636);PUBCHEM:(2755866) 2097154 231.084 76 1.261 731118766053580373 731117558924442190 500 +1 4 0.029 0.029 -166.910 0.017 0.039 37.963 C12H14N4O6S3 [M + H]+ C12H15N4O6S3+ BLJHFERYMGMXSC InChI=1S/C12H14N4O6S3/c13-15-24(19,20)11-5-1-3-9(7-11)23(17,18)10-4-2-6-12(8-10)25(21,22)16-14/h1-8,15-16H,13-14H2 3,3'-Sulphonyldi(benzenesulphonohydrazide) C1=CC(=CC(=C1)S(=O)(=O)NN)S(=O)(=O)C2=CC(=CC=C2)S(=O)(=O)NN -0.800 76902 NORMAN:(NS00049207);PUBCHEM:(76902);DSSTox:(DTXSID60187422) 137439215618 407.015 76 1.261 731118772382785143 731117559046077018 503 +1 1 0.600 0.600 -111.738 0.996 0.998 73.953 C13H16N4O6 [M + H]+ C13H17N4O6+ WFWFSJDHDNUZFU InChI=1S/C13H16N4O6/c1-5(19)2-7-15-11-8(12(22)16-7)14-4-17(11)13-10(21)9(20)6(3-18)23-13/h4,6,9-10,13,18,20-21H,2-3H2,1H3,(H,15,16,22) 2-Acetonylinosine CC(=O)CC1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O -1.779 135497043;136234147;135985140 PUBCHEM:(135497043 136234147 135985140) 2 325.114 76 1.261 731118806306316337 731117558962190930 501 +1 1 0.035 0.035 -231.498 0.999 1.000 173.007 C11H12N4O7S2 [M + Na]+ C11H12N4NaO7S2+ GLDAZAQRGCSFNP InChI=1S/C11H12N4O7S2/c1-5-7(6(4-23-5)8(16)17)24(20,21)13-9(18)15-11(19)14(2)10(12-15)22-3/h4H,1-3H3,(H,13,18)(H,16,17) 4-[(3-Methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboxylate CC1=C(C(=CS1)C(=O)O)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C 0.900 20056440;153928936 NORMAN:(NS00005783);PUBCHEMANNOTATIONSAFETYANDTOXIC;CHEBI:(145501);PUBCHEM:(20056440 153928936);DSSTox:(DTXSID60239495);PUBCHEMANNOTATIONDRUG 137539878946 399.005 76 1.261 731119310981753582 731117559004133974 502 +1 1 0.177 0.177 -126.463 1.000 1.000 86.206 C12H20N2O3 [M + H]+ C12H21N2O3+ OEJUDHLRNFHUIK InChI=1S/C12H20N2O3/c1-13-4-3-10(8-13)12(17)14-5-2-9(7-14)6-11(15)16/h9-10H,2-8H2,1H3,(H,15,16) 2-[1-(1-Methylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]acetic acid CN1CCC(C1)C(=O)N2CCC(C2)CC(=O)O -2.500 65944637 PUBCHEM:(65944637) 2 241.155 76 1.262 731118679818689295 731117559243209322 507 +1 2 0.026 0.026 -335.269 0.486 0.570 41.675 C15H15N5O5 [M + H]+ C15H16N5O5+ HQGGJJWZLSTGBD InChI=1S/C15H16N5O5/c21-6-9-11(22)12(23)15(25-9)18-13-10-14(17-7-16-13)19-4-2-1-3-8(19)5-20(10)24/h1-5,7,9,11-12,15,21-23H,6H2,(H,16,17,18)/q+1 Luminarosine C1=CC2=C[N+](=O)C3=C(N=CN=C3N2C=C1)NC4C(C(C(O4)CO)O)O -0.400 20640627 MESH:(20640627);PUBCHEM:(20640627);PUBMED:(null) 70 346.114 76 1.262 731118807413612626 731117559289346670 508 +1 1 0.151 0.151 -176.608 0.675 0.331 60.900 C11H11N3O2 [M + H]+ C11H12N3O2+ OQGWJZOWLHWFME InChI=1S/C11H11N3O2/c1-2-8-9(14-11(16)13-8)10(15)7-3-5-12-6-4-7/h3-6H,2H2,1H3,(H2,13,14,16) Piroximone CCC1=C(NC(=O)N1)C(=O)C2=CC=NC=C2 0.400 55263 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0256612);BloodExposome:(55263);MESH:(55263);PUBCHEM:(55263);DSSTox:(DTXSID20233479);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493479502 218.093 76 1.263 731118681399941923 731117559335484018 509 +1 1 -Infinity -Infinity -125.281 1.000 1.000 100.565 C22H39NO18 [M + H]+ C22H40NO18+ RTGNBECMDIAECU InChI=1S/C22H39NO18/c1-5(27)23-9-11(31)10(30)8(4-26)37-21(9)41-19-13(33)12(32)16(6(28)2-24)39-22(19)40-18-14(34)17(7(29)3-25)38-20(36)15(18)35/h6-22,24-26,28-36H,2-4H2,1H3,(H,23,27) GlcNAc-Hep-Hep CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3O)O)C(CO)O)O)C(CO)O)O)O)CO)O)O -7.000 91852427;45480577 CHEBI:(59492);PUBCHEM:(91852427 45480577);PUBMED 98 606.225 76 1.263 731118684918963031 731117559415175802 511 +1 1 0.558 0.722 -96.476 1.000 0.985 137.942 C16H22O11 [M + H]+ C16H23O11+ LPTITAGPBXDDGR InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3 [3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C -0.697 118797163;101234489;21581144;21581145;67963373;67417301;9821753;40484564;53306664;53487899;163342328;146558267;16069388;16095449;5326062;135178233;51000476;126481115;118021333;129711750;129842792;129877937;129882664;134849302;134864702;134974620;69955598;59002392;59036406;59036487;6432426;59169157;5746742;40775262;66625316;155050853;16726613;89888287;140872766;56836819;92336172;92336173;70801667;91533513;70911920;10293747;10340323;89184975;44629952;132120351;121321079;68037548;68104413;68195514;68199572;68366073;11361283;45039322;45047857;45048876;45050682;10500924;10739843;10862084;10883677;59919220;59949855;79064;94752;99332;26470963;26470966;26470973;25767197;93532740;117782576;12160083;12160088;12160094;12160095;12160098;12160099;12236013;12236016;12236018;12236019;12236020;12236021;12236023;12236025;12236032;12236033;117937716;11632506;11741089;11773697;11811209;90106155;71010437;71026346;57598428;2723636;2724702;2729838;24802151;24802164;24802282 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0034223);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(6432426);SUPERNATURAL:(SN0212054);MESH:(94752 2723636 2724702);FooDB:(FDB012529);PUBCHEM:(118797163 101234489 21581144 21581145 67963373 67417301 9821753 40484564 53306664 53487899 163342328 146558267 16069388 16095449 5326062 135178233 51000476 126481115 118021333 129711750 129842792 129877937 129882664 134849302 134864702 134974620 69955598 59002392 59036406 59036487 6432426 59169157 5746742 40775262 66625316 155050853 16726613 89888287 140872766 56836819 92336172 92336173 70801667 91533513 70911920 10293747 10340323 89184975 44629952 132120351 121321079 68037548 68104413 68195514 68199572 68366073 11361283 45039322 45047857 45048876 45050682 10500924 10739843 10862084 10883677 59919220 59949855 79064 94752 99332 26470963 26470966 26470973 25767197 93532740 117782576 12160083 12160088 12160094 12160095 12160098 12160099 12236013 12236016 12236018 12236019 12236020 12236021 12236023 12236025 12236032 12236033 117937716 11632506 11741089 11773697 11811209 90106155 71010437 71026346 57598428 2723636 2724702 2729838 24802151 24802164 24802282);COCONUT:(CNP0230477);NORMAN:(NS00022829 NS00043554 NS00080472 NS00083481);CHEBI:(177390 63145);DSSTox:(DTXSID10883462 DTXSID201274850 DTXSID20883736 DTXSID301313184 DTXSID40481738 DTXSID601263372 DTXSID70232114 DTXSID70473323);LOTUS:(Q27291653);PUBCHEMANNOTATIONDRUG;PUBCHEMANNOTATIONFOOD;PUBMED 138503520366 391.124 76 1.263 731118705869511763 731117559377427062 510 +1 2 0.130 0.130 -250.722 0.486 0.315 65.031 C18H31NO9 [M + H]+ C18H32NO9+ UPRZHAFEMDYXLD InChI=1S/C18H31NO9/c1-17(2)25-13-9(5-19-8-7-23-10(6-20)12(22)11(8)21)24-16-15(14(13)26-17)27-18(3,4)28-16/h8-16,19-22H,5-7H2,1-4H3 (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]oxane-3,4-diol CC1(OC2C(OC3C(C2O1)OC(O3)(C)C)CNC4COC(C(C4O)O)CO)C -1.400 16115319 PUBCHEM:(16115319) 2 406.208 76 1.263 731118885419279131 731117559494867586 513 +1 2 0.070 0.070 -196.023 0.034 0.500 64.821 C17H16N2O5 [M + C2H3N + H]+ C19H20N3O5+ QMIVENRLKSJMPV InChI=1S/C17H16N2O5/c1-11-6-8-12(9-7-11)24-10-15(20)18-19-16(21)13-4-2-3-5-14(13)17(22)23/h2-9H,10H2,1H3,(H,18,20)(H,19,21)(H,22,23) 2-[[[2-(4-Methylphenoxy)acetyl]amino]carbamoyl]benzoate CC1=CC=C(C=C1)OCC(=O)NNC(=O)C2=CC=CC=C2C(=O)O 2.300 6948610;832790 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(6948610 832790);DSSTox:(DTXSID50356786) 137506062338 370.140 76 1.264 731118694016408498 731117559536810630 514 +1 1 0.217 0.217 -224.950 0.939 0.920 58.740 C14H23NO9S [M + H]+ C14H24NO9S+ KKDNACMRNFMINZ InChI=1S/C14H23NO9S/c1-4-15-7-9(19)12(6(3-17)23-14(7)25-4)24-13-11(21)10(20)8(18)5(2-16)22-13/h5-14,16-21H,2-3H2,1H3 (2S,3S,4S,5S,6R)-2-[[(3aS,5R,6S,7R,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CC1=NC2C(C(C(OC2S1)CO)OC3C(C(C(C(O3)CO)O)O)O)O -3.300 44451416 PUBCHEM:(44451416);PUBMED 66 382.117 76 1.264 731118696180669402 731117559616502414 516 +1 1 0.015 0.015 -305.990 0.997 0.999 112.617 C16H15N5O8 [M + H]+ C16H16N5O8+ MRWCOHWHJMMLRM InChI=1S/C16H15N5O8/c1-16(2,3)11-6-10(19(24)25)8-14(21(28)29)15(11)17-12-5-4-9(18(22)23)7-13(12)20(26)27/h4-8,17H,1-3H3 2-(tert-Butyl)-N-(2,4-dinitrophenyl)-4,6-dinitroaniline CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] 5.000 176133 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(176133);DSSTox:(DTXSID1073785) 137506062338 406.099 76 1.264 731118720671210751 731117559662639762 517 +1 1 0.430 0.430 -122.248 1.000 1.000 174.551 C12H23N5O4 [M + H]+ C12H24N5O4+ LEKIYMGFTUNJCE InChI=1S/C12H23N5O4/c1-3-7(2)9(17-21)10(18)16-8(11(19)20)5-4-6-15-12(13)14/h7-9H,3-6H2,1-2H3,(H,16,18)(H,19,20)(H4,13,14,15) (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-nitrosopentanoyl]amino]pentanoic acid CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)N=O -0.400 140112976 PUBCHEM:(140112976) 2 302.183 76 1.264 731118724563524896 731117559712971414 518 +1 4 0.011 0.011 -174.443 0.177 0.230 66.654 C4H5NO4S [M + K]+ C4H5KNO4S+ JIELCBZFZNANHI InChI=1S/C4H5NO4S/c1-3-2-9-10(7,8)5-4(3)6/h1-2H2,(H,5,6) 5-Methylidene-2,2-dioxooxathiazinan-4-one C=C1COS(=O)(=O)NC1=O -0.700 139595571 NORMAN:(NS00040957);PUBCHEM:(139595571) 262146 201.956 76 1.264 731118698151992309 731117559805246110 520 +1 1 0.228 0.228 -174.369 1.000 1.000 70.058 C12H17NO2 [M + H]+ C12H18NO2+ PKEROHUSQKVCKS InChI=1S/C12H17NO2/c1-10(14)11-6-4-5-7-12(11)15-9-8-13(2)3/h4-7H,8-9H2,1-3H3 Acetophenone, 2'-(2-(dimethylamino)ethoxy)- CC(=O)C1=CC=CC=C1OCCN(C)C 1.558 16403 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16403);DSSTox:(DTXSID00943029 DTXSID90175034) 137506062338 208.134 76 1.264 731118725582740779 731117559754914458 519 +1 1 0.037 0.037 -185.894 1.000 1.000 189.817 C16H14N2O5 [M + H]+ C16H15N2O5+ XEOBUSLELWJDNO InChI=1S/C16H14N2O5/c19-16(18-11-2-4-13-15(8-11)23-9-22-13)17-10-1-3-12-14(7-10)21-6-5-20-12/h1-4,7-8H,5-6,9H2,(H2,17,18,19) 1-(1,3-Benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea C1COC2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4 2.000 6470323 CHEBI:(116277);PUBCHEM:(6470323);PUBMED:(null) 98 315.098 76 1.264 731118894994875225 731117559851383458 521 +1 1 0.222 0.222 -129.917 1.000 1.000 169.665 C7H11NO6 [M + H]+ C7H12NO6+ ZAHSBRLHJRVFAU InChI=1S/C7H11NO6/c8-4(7(12)13)3-14-6(11)2-1-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13) 4-[(2R)-2-amino-2-carboxyethoxy]-4-oxobutanoic acid C(CC(=O)OCC(C(=O)O)N)C(=O)O -4.000 126843518;92529573;3725379;12086047 MiMeDB:(MMDBc0056232);METACYC:(CPD-21990);CHEBI:(136856 134286);PUBCHEM:(126843518 92529573 3725379 12086047);PUBCHEMANNOTATIONDRUG:(null) 1107298338 206.066 76 1.264 731118695891262418 731117559893326502 522 +1 2 0.255 0.255 -136.228 0.165 0.004 53.165 C16H12N2O6 [M + H]+ C16H13N2O6+ ZWIKJXQWYLXXOG InChI=1S/C16H12N2O6/c19-13(17-11-7-3-1-5-9(11)15(21)22)14(20)18-12-8-4-2-6-10(12)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24) Anthranilic acid, N,N'-oxalyldi- C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)NC2=CC=CC=C2C(=O)O 2.500 3053334 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3053334);DSSTox:(DTXSID40990052) 137506062338 329.078 76 1.264 731118701071227949 731117559931075242 523 +1 1 0.323 0.323 -183.514 0.524 0.500 197.762 C12H13NO5 [M + H]+ C12H14NO5+ NIHIWXSBMGLAAJ InChI=1S/C12H13NO5/c1-7-4-3-5-8(2)10(7)13(6-9(14)15)11(16)12(17)18/h3-5H,6H2,1-2H3,(H,14,15)(H,17,18) 2-[N-(Carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid CC1=C(C(=CC=C1)C)N(CC(=O)O)C(=O)C(=O)O 1.600 139596232 NORMAN:(NS00040809);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(139596232);DSSTox:(DTXSID301028602);PUBCHEMANNOTATIONDRUG:(null) 137539878914 252.087 76 1.265 731118703663307842 731117559977212590 524 +1 1 0.109 0.109 -285.334 1.000 1.000 79.339 C11H19N5O2 [M + H]+ C11H20N5O2+ SPVSLQNYRIRMJN InChI=1S/C11H19N5O2/c1-3-6-14-10(18)9(16-8(2)17)5-4-7-15-11(12)13/h3,6,9H,1,4-5,7H2,2H3,(H,16,17)(H4,12,13,15) (2S)-2-acetamido-5-(diaminomethylideneamino)-N-prop-2-enylidenepentanamide CC(=O)NC(CCCN=C(N)N)C(=O)N=CC=C -1.100 165430638 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(165430638) 16777218 254.161 76 1.265 731118698588199939 731117560019155634 525 +1 1 0.080 0.080 -234.581 1.000 1.000 106.205 C12H18N2O4S [M + H]+ C12H19N2O4S+ LOQYWMRGJGVYGX InChI=1S/C12H18N2O4S/c1-4-18-12(15)13-10-5-7-11(8-6-10)19(16,17)14-9(2)3/h5-9,14H,4H2,1-3H3,(H,13,15) Carbamic acid, (4-(((1-methylethyl)amino)sulfonyl)phenyl)-, ethyl ester CCOC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(C)C 1.600 3067698 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3067698);DSSTox:(DTXSID70231425) 137506062338 287.107 76 1.265 731118706054061151 731117560073681590 526 +1 1 0.280 0.326 -123.446 1.000 0.640 137.397 C17H24O12 [M + H]+ C17H25O12+ OXNYNKGAOAFFBD InChI=1S/C17H24O12/c1-7-13(8(19)2-3-25-7)29-15-12(22)11(21)10(20)9(28-15)4-26-16-14(23)17(24,5-18)6-27-16/h2-3,9-12,14-16,18,20-24H,4-6H2,1H3 Maltol 6'-O-Beta-D-Apiofuranosyl-Beta-D-Glucopyranoside CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O -3.200 51136510;162884720;162884721;75614560 COCONUT:(CNP0150997);SUPERNATURAL:(SN0277862);PUBCHEM:(51136510 162884720 162884721 75614560);LOTUS:(Q105202811);GNPS:(CCMSLIB00000852908 CCMSLIB00000849307);PUBMED:(null);KNAPSACK:(OXNYNKGAOAFFBD-UHFFFAOYSA-N) 271585362 421.135 76 1.265 731118706775481450 731117560174344890 527 +1 1 0.046 0.046 -202.370 1.000 1.000 127.182 C12H13NO4 [M + H]+ C12H14NO4+ HDSDOJMUZFFCFU InChI=1S/C12H13NO4/c1-16-10(17-2)7-13-11(14)8-5-3-4-6-9(8)12(13)15/h3-6,10H,7H2,1-2H3 COC(CN1C(=O)C2=CC=CC=C2C1=O)OC 0.808 844086;11118024 NORMAN:(NS00028286);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(844086 11118024);DSSTox:(DTXSID90181771);PUBMED:(null) 137506324546 236.092 76 1.267 731118708356734069 731117560224676542 528 +1 1 0.236 0.256 -161.150 1.000 0.998 99.242 C14H21NO6 [M + H]+ C14H22NO6+ TUDGLRPNTITXOM InChI=1S/C14H21NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,6-7,15H2 (1S)-2-amino-1-phenylethyl alpha-D-mannopyranoside C1=CC=C(C=C1)C(CN)OC2C(C(C(C(O2)CO)O)O)O -1.469 146681145 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(146681145) 16777218 300.145 76 1.267 731118708985879689 731117560312756934 530 +1 1 0.346 0.346 -179.792 1.000 0.994 80.248 C15H25NO9 [M + H]+ C15H26NO9+ HIBWPEWZVQKKAR InChI=1S/C15H25NO9/c1-2-7-11(20)13(22)14(9(5-18)23-7)25-15-6(3-16)10(19)12(21)8(4-17)24-15/h6-15,17-22H,2,4-5H2,1H3 2-[6-Ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carbonitrile CCC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)C#N)O)O -2.400 143276673 PUBCHEM:(143276673) 2 364.161 76 1.267 731119208934336982 731117560350505674 531 +1 1 -Infinity -Infinity -184.554 1.000 1.000 67.006 C6H11ClF3N3O [M + Na]+ C6H11ClF3N3NaO+ GGUFKLWLETVXLY InChI=1S/C6H11ClF3N3O/c7-2-1-3-11-5(14)13-12-4-6(8,9)10/h12H,1-4H2,(H2,11,13,14) 1-(3-Chloropropyl)-3-[(2,2,2-trifluoroethyl)amino]urea C(CNC(=O)NNCC(F)(F)F)CCl 1.200 137830860 PUBCHEM:(137830860) 2 256.043 76 1.267 731118708595809406 731117560388254414 532 +1 1 0.307 0.307 -105.565 1.000 1.000 45.195 C11H14O5 [M + H]+ C11H15O5+ BPPVOXVSMSXBEI InChI=1S/C11H14O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h5-6,14H,3-4H2,1-2H3,(H,12,13) 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoic acid COC1=CC(=CC(=C1O)OC)CCC(=O)O 1.300 84681 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0041727);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(84681);SUPERNATURAL:(SN0031982);MESH:(84681);FooDB:(FDB029893);PUBCHEM:(84681);COCONUT:(CNP0251351);NORMAN:(NS00024875);CHEBI:(174167);DSSTox:(DTXSID10164147);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138100867182 227.092 76 1.267 731118710734904468 731117560430197458 533 +1 1 0.830 0.830 -140.258 1.000 0.856 74.614 C17H27NO11 [M + H]+ C17H28NO11+ ZOIJFXPQLWSWJR InChI=1S/C17H27NO11/c1-6(2)7(3-18)27-17-15(25)13(23)11(21)9(29-17)5-26-16-14(24)12(22)10(20)8(4-19)28-16/h7-17,19-25H,1,4-5H2,2H3 3-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-3-enenitrile CC(=C)C(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O -2.900 162855941;162855942 COCONUT:(CNP0118720);SUPERNATURAL:(SN0475873);PUBCHEM:(162855941 162855942) 3145730 422.166 76 1.267 731118901823202160 731117560472140502 534 +1 1 0.151 0.151 -132.215 1.000 1.000 79.068 C8H11NO7 [M + H]+ C8H12NO7+ YVLDTYUUWRZCNV InChI=1S/C8H11NO7/c10-5(3-7(13)14)9-4(8(15)16)1-2-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16) 2-[(2-Carboxyacetyl)amino]pentanedioic acid C(CC(=O)O)C(C(=O)O)NC(=O)CC(=O)O -1.354 54529404;44312853 PUBCHEM:(54529404 44312853);PUBMED:(null) 66 234.061 76 1.267 731118726270606654 731117560509889242 535 +1 1 0.295 0.295 -129.941 1.000 1.000 69.450 C8H11NO7 [M - H2O + H]+ C8H10NO6+ YVLDTYUUWRZCNV InChI=1S/C8H11NO7/c10-5(3-7(13)14)9-4(8(15)16)1-2-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16) 2-[(2-Carboxyacetyl)amino]pentanedioic acid C(CC(=O)O)C(C(=O)O)NC(=O)CC(=O)O -1.354 54529404;44312853 PUBCHEM:(54529404 44312853);PUBMED:(null) 66 216.051 76 1.267 731118726933306708 731117560551832286 536 +1 1 0.056 0.056 -433.233 0.852 0.364 52.011 C21H31N5O6 [M + H]+ C21H32N5O6+ SJBXYAVJHDXBBD InChI=1S/C21H31N5O6/c1-11(10-27)23-19(30)13(3)24-20(31)14(4)25-21(32)17(26-18(29)12(2)22)9-15-5-7-16(28)8-6-15/h5-8,10-14,17,28H,9,22H2,1-4H3,(H,23,30)(H,24,31)(H,25,32)(H,26,29) H-Ala-Tyr-Ala-Ala-Ala-al CC(C=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(C)N -0.523 154573897 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(154573897) 16777218 450.234 76 1.268 731118713704471750 731117560593775330 537 +1 1 0.067 0.067 -216.252 1.000 0.993 103.267 C14H15NO9 [M + H]+ C14H16NO9+ PXAGSWBDUVOULJ InChI=1S/C14H15NO9/c16-7-8(17)10(12(20)21)23-13(9(7)18)24-14-11(19)15-5-3-1-2-4-6(5)22-14/h1-4,7-10,13-14,16-18H,(H,15,19)(H,20,21) HBOA glucuronide C1=CC=C2C(=C1)NC(=O)C(O2)OC3C(C(C(C(O3)C(=O)O)O)O)O -1.000 156960851;156960859 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0240378 HMDB0240438);SUPERNATURAL:(SN0297401);FooDB:(FDB093594);PUBCHEM:(156960851 156960859) 554696714 342.083 76 1.268 731118718087519464 731117560631524070 538 +1 1 0.193 0.193 -204.752 1.000 1.000 139.042 C11H15NO10 [M + H]+ C11H16NO10+ GAQNUGISBQJMKO InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20) 2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O -2.800 21125622;189741;72715786 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013220 HMDB0241915);BloodExposome:(189741);SUPERNATURAL:(SN0100595);MESH:(189741 72715786);FooDB:(FDB029339);PUBCHEM:(21125622 189741 72715786);COCONUT:(CNP0001603);METACYC:(CPD-16470);CHEBI:(76942 77065);KEGG:(C20775);DSSTox:(DTXSID00989003);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138033498478 322.078 76 1.269 731118733921017193 731117560673467114 539 +1 1 0.542 0.542 -87.062 0.980 0.001 51.331 C12H24O9 [M + H]+ C12H25O9+ AKYZUKWJOVTRIO InChI=1S/C12H24O9/c1-4(14)7(16)11(5(2)15)21-12-10(19)9(18)8(17)6(3-13)20-12/h4-19H,3H2,1-2H3 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,5-trihydroxyhexan-3-yloxy)oxane-3,4,5-triol CC(C(C(C(C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O -3.100 70806232 PUBCHEM:(70806232) 2 313.150 76 1.269 731118809644982406 731117560715410158 540 +1 1 0.372 0.372 -108.778 1.000 0.000 40.418 C12H24O9 [M + H3N + H]+ C12H28NO9+ AKYZUKWJOVTRIO InChI=1S/C12H24O9/c1-4(14)7(16)11(5(2)15)21-12-10(19)9(18)8(17)6(3-13)20-12/h4-19H,3H2,1-2H3 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,5-trihydroxyhexan-3-yloxy)oxane-3,4,5-triol CC(C(C(C(C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O -3.100 70806232 PUBCHEM:(70806232) 2 330.177 76 1.269 731118711989001390 731117560753158898 541 +1 1 0.218 0.218 -222.902 1.000 0.865 108.933 C22H35NO10 [M + H]+ C22H36NO10+ RYKUDBVCFIKBBX InChI=1S/C22H35NO10/c1-21(2)30-15-13(11-8-26-19(28-11)17(15)32-21)24-6-10(23-5)7-25-14-12-9-27-20(29-12)18-16(14)31-22(3,4)33-18/h10-20,23H,6-9H2,1-5H3 1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-N-methyl-2-tritiopropan-2-amine CC1(OC2C(O1)C3OCC(C2OCC(COC4C5COC(O5)C6C4OC(O6)(C)C)NC)O3)C -0.700 10576527 PUBCHEM:(10576527) 2 474.234 76 1.270 731118716980223185 731117560841239286 542 +1 1 0.101 0.268 -204.472 0.990 0.918 58.978 C19H17N3O5 [M + H]+ C19H18N3O5+ XSBLKSDUIARIQJ InChI=1S/C19H17N3O5/c1-12-20-16(10-13-4-7-15(26-2)8-5-13)19(23)21(12)17-9-6-14(22(24)25)11-18(17)27-3/h4-11H,1-3H3 4H-Imidazol-4-one, 3,5-dihydro-3-(2-methoxy-4-nitrophenyl)-5-((4-methoxyphenyl)methylene)-2-methyl- CC1=NC(=CC2=CC=C(C=C2)OC)C(=O)N1C3=C(C=C(C=C3)[N+](=O)[O-])OC 2.800 6447593 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6447593) 67108866 368.125 76 1.270 731118721900141834 731117560883182330 543 +1 1 0.075 0.075 -127.027 1.000 1.000 206.264 C10H11NO6 [M + H]+ C10H12NO6+ BEDQPKNPRRHBHE InChI=1S/C10H11NO6/c12-7-4-6(10(16)17)5-8(13)11(7)3-1-2-9(14)15/h4H,1-3,5H2,(H,14,15)(H,16,17) 1-(3-carboxypropyl)-2,6-dioxo-3H-pyridine-4-carboxylic acid C1C(=CC(=O)N(C1=O)CCCC(=O)O)C(=O)O -1.200 122609244 PUBCHEM:(122609244) 2 242.066 76 1.270 731118725838593331 731117561034177282 545 +1 1 0.367 0.367 -361.846 0.998 0.952 42.713 C15H23NO5 [M + H]+ C15H24NO5+ GSFPZJQNMMHOQO InChI=1S/C15H23NO5/c1-9-12(17)13(18)14(19)15(20-9)21-11-5-3-10(4-6-11)7-8-16-2/h3-6,9,12-19H,7-8H2,1-2H3 2-methyl-6-{4-[2-(methylamino)ethyl]phenoxy}oxane-3,4,5-triol CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCNC)O)O)O 0.708 21550872;163037828;163037829;20407216;13877703;13877704;183334;11972414 COCONUT:(CNP0317964);SUPERNATURAL:(SN0113965);PUBCHEM:(21550872 163037828 163037829 20407216 13877703 13877704 183334 11972414);DSSTox:(DTXSID40912214) 137442099202 298.166 76 1.271 731118719807184116 731117561088703238 546 +1 1 0.991 0.991 -19.543 1.000 0.902 58.756 C16H25N3O2 [M + H]+ C16H26N3O2+ XMZKGYUPPWJMNS InChI=1S/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21) 4-Hydroxycinnamoyl spermidine C1=CC(=CC=C1C=CC(=O)NCCCCNCCCN)O 1.000 129822095;15270791 CHEBI:(183485);SUPERNATURAL:(SN0434670);PUBCHEM:(129822095 15270791);LOTUS:(Q105331526) 269484066 292.203 76 1.271 731118775247494811 731117561126451978 547 +1 2 0.073 0.073 -249.489 0.151 0.056 28.831 C26H20N2O6 [M + H]+ C26H21N2O6+ BFNFDDZOFCRJTI InChI=1S/C26H20N2O6/c29-16-2-6-25(31)27-19-8-12-21(13-9-19)33-23-4-1-5-24(18-23)34-22-14-10-20(11-15-22)28-26(32)7-3-17-30/h1-18H,(H,27,31)(H,28,32) (Z)-4-oxo-N-[4-[3-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenoxy]phenoxy]phenyl]but-2-enamide C1=CC(=CC(=C1)OC2=CC=C(C=C2)NC(=O)C=CC=O)OC3=CC=C(C=C3)NC(=O)C=CC=O 2.700 73755226 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(73755226);PUBMED:(null) 16777282 457.139 76 1.273 731118733224762719 731117561222920978 549 +1 2 0.084 0.084 -288.682 0.113 0.446 58.455 C15H27N5O5 [M + H]+ C15H28N5O5+ LTLYEAJONXGNFG InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19) 3-({1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)oxirane-2-carboxylic acid CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O -0.900 127263299;58648629;58669339;9906750;156186010;15571349;134693142;4641099;21027929;7098620;124352002;92851336;123985;439487;117863630;11957542;164575936;44120076 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0341199);HMDB:(HMDB0251665);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(134693142 11957542 123985 4641099 439487);CHEBI:(192370 30270);SUPERNATURAL:(SN0214987);KEGG:(C01341);MESH:(123985 439487 4641099 11957542 134693142);PUBCHEM:(127263299 58648629 58669339 9906750 156186010 15571349 134693142 4641099 21027929 7098620 124352002 92851336 123985 439487 117863630 11957542 164575936 44120076);DSSTox:(DTXSID90985271);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563734382 358.208 76 1.274 731118722961300758 731117561264864022 550 +1 1 0.488 0.488 -83.042 1.000 0.082 15.130 C12H24O9 [M + Na]+ C12H24NaO9+ AKYZUKWJOVTRIO InChI=1S/C12H24O9/c1-4(14)7(16)11(5(2)15)21-12-10(19)9(18)8(17)6(3-13)20-12/h4-19H,3H2,1-2H3 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,5-trihydroxyhexan-3-yloxy)oxane-3,4,5-triol CC(C(C(C(C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O -3.100 70806232 PUBCHEM:(70806232) 2 335.132 76 1.274 731118726379658570 731117561302612762 551 +1 1 0.066 0.066 -112.529 0.650 0.718 146.336 C9H11ClO7 [M + K]+ C9H11ClKO7+ FPCDGSOGKFYOLD InChI=1S/C9H11ClO7/c1-5(11)15-9(4-8(10)14,16-6(2)12)17-7(3)13/h4H2,1-3H3 (1,1-Diacetyloxy-3-chloro-3-oxopropyl) acetate CC(=O)OC(CC(=O)Cl)(OC(=O)C)OC(=O)C 0.500 18429175 PUBCHEM:(18429175) 2 304.984 76 1.275 731118744188673441 731117561394887458 553 +1 1 0.496 0.496 -241.642 0.991 0.940 39.614 C17H21N3O8S [M + H]+ C17H22N3O8S+ HPASJDAUUXANLC InChI=1S/C17H21N3O8S/c18-10(17(27)28)5-6-13(21)20-11(15(24)19-7-14(22)23)8-29-12-4-2-1-3-9(12)16(25)26/h1-4,10-11H,5-8,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)(H,27,28) 2-[2-[(4-Amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylbenzoic acid C1=CC=C(C(=C1)C(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N -3.100 69436941;69436951 PUBCHEM:(69436941 69436951) 2 428.113 77 1.276 731118747552505271 731117561482967850 555 +1 1 0.158 0.158 -314.911 1.000 0.996 56.480 C16H25NO5 [M + H]+ C16H26NO5+ ASYLAICRHLUBPC InChI=1S/C16H25NO5/c1-18-14-10-13(11-15(19-2)16(14)20-3)12-22-9-6-17-4-7-21-8-5-17/h10-11H,4-9,12H2,1-3H3 Morpholine, 4-(2-((3,4,5-trimethoxybenzyl)oxy)ethyl)- COC1=CC(=CC(=C1OC)OC)COCCN2CCOCC2 1.200 202922 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(202922);DSSTox:(DTXSID40159283) 137506062338 312.181 77 1.279 731118745082060204 731117561562659634 557 +1 1 -Infinity -Infinity -178.509 1.000 1.000 80.388 C11H12O14 [M + H]+ C11H13O14+ YWTQOMBWKQKNBP InChI=1S/C11H12O14/c12-2(24-10(22)6(16)4(14)8(18)19)1-3(13)25-11(23)7(17)5(15)9(20)21/h4-7,14-17H,1H2,(H,18,19)(H,20,21) 4-[3-(3-Carboxy-2,3-dihydroxypropanoyl)oxy-3-oxopropanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid C(C(=O)OC(=O)C(C(C(=O)O)O)O)C(=O)OC(=O)C(C(C(=O)O)O)O -3.600 88421195 PUBCHEM:(88421195) 2 369.030 81 1.353 731118748747881934 731117561638157114 559 +1 1 0.307 0.516 -100.089 1.000 0.979 65.171 C11H11N3O2 [M + H]+ C11H12N3O2+ QKHUPPJBNXWLJB InChI=1S/C11H11N3O2/c1-7-2-4-8(5-3-7)12-9-6-10(15)14-11(16)13-9/h2-6H,1H3,(H3,12,13,14,15,16) 6-p-Tolylamino-1H-pyrimidine-2,4-dione CC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2 1.100 244640 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(244640);DSSTox:(DTXSID50989417);PUBMED:(null) 137455730754 218.093 82 1.370 731118750232665579 731117561680100158 560 +1 1 0.260 0.260 -159.036 0.999 0.951 66.058 C28H49NO23 [M + H]+ C28H50NO23+ SBUGIUSBEKOXHJ InChI=1S/C28H49NO23/c1-6(34)29-11-14(39)12(37)9(4-32)46-26(11)51-23-17(42)16(41)20(7(35)2-30)49-28(23)50-22-19(44)25(45)48-21(8(36)3-31)24(22)52-27-18(43)15(40)13(38)10(5-33)47-27/h7-28,30-33,35-45H,2-5H2,1H3,(H,29,34) alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)C(CO)O)O)O)C(CO)O)O)O)CO)O)O -9.200 86289293 CHEBI:(77625);PUBCHEM:(86289293) 34 768.278 82 1.373 731118756536704546 731117561726237506 561 +1 1 0.395 0.344 -166.657 1.000 0.972 89.215 C14H17NO7 [M + H]+ C14H18NO7+ RSMOYVJMDHSTEV InChI=1S/C14H17NO7/c15-5-9(17)7-1-3-8(4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2 P-Glucosyloxymandelonitrile C1=CC(=CC=C1C(C#N)O)OC2C(C(C(C(O2)CO)O)O)O -1.082 4479449;87265795;154497751;162956437;441465 COCONUT:(CNP0227389);CHEBI:(10626);SUPERNATURAL:(SN0334071);KEGG:(C08330);PUBCHEM:(4479449 87265795 154497751 162956437 441465);DSSTox:(DTXSID80331581);KNAPSACK:(RSMOYVJMDHSTEV-UHFFFAOYSA-N) 137442099506 312.109 84 1.394 731118749305724383 731117561768180550 562 +1 1 0.072 0.235 -284.833 1.000 1.000 160.181 C16H14N2O6 [M + H]+ C16H15N2O6+ SOLOGPKQXAYSGY InChI=1S/C16H14N2O6/c1-22-16(21)12-11(8-3-2-4-18-6-8)14-13(24-15(12)17)10(20)5-9(7-19)23-14/h2-6,11,19H,7,17H2,1H3 methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-3-yl)-4H,8H-pyrano[3,2-b]pyran-3-carboxylate COC(=O)C1=C(OC2=C(C1C3=CN=CC=C3)OC(=CC2=O)CO)N -0.100 4021820;717963;717966 COCONUT:(CNP0295343);SUPERNATURAL:(SN0351088);PUBCHEM:(4021820 717963 717966) 3145730 331.093 85 1.420 731118766510759519 731117561814317898 563 +1 1 0.323 0.323 -137.984 1.000 1.000 176.450 C12H15NO4 [M + H]+ C12H16NO4+ SYMUHKDNBUJMAH InChI=1S/C12H15NO4/c1-2-9(13)8(6-12(16)17)7-3-4-10(14)11(15)5-7/h2-5,8-9,14-15H,1,6,13H2,(H,16,17) 4-Amino-3-(3,4-dihydroxyphenyl)hex-5-enoic acid C=CC(C(CC(=O)O)C1=CC(=C(C=C1)O)O)N -1.800 164576157 PUBCHEM:(164576157) 2 238.108 86 1.426 731118753114152449 731117561860455246 564 +1 1 0.041 0.041 -188.061 1.000 1.000 53.841 C12H17NO2 [M + H]+ C12H18NO2+ FRZJZRVZZNTMAW InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 N,N-diethyl-3-(hydroxymethyl)benzamide CCN(CC)C(=O)C1=CC=CC(=C1)CO 1.864 155712 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00116083);BloodExposome:(155712);MESH:(155712);PUBCHEM:(155712);DSSTox:(DTXSID70222550);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741638 208.134 86 1.432 731118749288947161 731117561902398290 565 +1 4 0.102 0.102 -355.061 0.116 0.088 36.143 C17H25N5O9 [M + H]+ C17H26N5O9+ GZGGCZMRCDEKCK InChI=1S/C17H25N5O9/c1-5(9(25)6-3-19-14-8(20-6)15(28)22-17(18)21-14)30-16-11(27)13(29-2)10(26)12(31-16)7(24)4-23/h3,5,7,9-13,16,23-27H,4H2,1-2H3,(H3,18,19,21,22,28) Microcystbiopterin D CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)OC3C(C(C(C(O3)C(CO)O)O)OC)O -4.100 162895449;162895450;139586872 COCONUT:(CNP0162832);SUPERNATURAL:(SN0119329);MESH:(139586872);PUBCHEM:(162895449 162895450 139586872);DSSTox:(DTXSID901335097);PUBMED:(null) 137442099270 444.173 87 1.448 731118769161559661 731117561940147030 566 +1 1 0.140 0.140 -232.347 1.000 0.946 104.355 C22H35NO10 [M + H]+ C22H36NO10+ RYKUDBVCFIKBBX InChI=1S/C22H35NO10/c1-21(2)30-15-13(11-8-26-19(28-11)17(15)32-21)24-6-10(23-5)7-25-14-12-9-27-20(29-12)18-16(14)31-22(3,4)33-18/h10-20,23H,6-9H2,1-5H3 1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-N-methyl-2-tritiopropan-2-amine CC1(OC2C(O1)C3OCC(C2OCC(COC4C5COC(O5)C6C4OC(O6)(C)C)NC)O3)C -0.700 10576527 PUBCHEM:(10576527) 2 474.234 88 1.472 731118803257057213 731117561982090074 567 +1 1 0.021 0.021 -414.702 0.988 0.989 51.253 C21H31N5O6 [M + H]+ C21H32N5O6+ KRGMVSYTWZSWCN InChI=1S/C21H31N5O6/c1-12(27)24-6-3-13(4-7-24)20(30)25-8-5-15-18(25)21(31)26-10-14(22-17(28)11-32-2)9-16(26)19(29)23-15/h13-16,18H,3-11H2,1-2H3,(H,22,28)(H,23,29) N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.0³,⁷]tridecan-12-yl]-2-methoxyacetamide CC(=O)N1CCC(CC1)C(=O)N2CCC3C2C(=O)N4CC(CC4C(=O)N3)NC(=O)COC -2.000 4236868;11882126 COCONUT:(CNP0030560);PUBCHEM:(4236868 11882126) 2097154 450.234 89 1.487 731118751348350454 731117562024033118 568 +1 1 0.190 0.190 -93.086 1.000 1.000 35.093 C7H9NO5 [M + Na]+ C7H9NNaO5+ ZAJPJFKBQRHUOX InChI=1S/C7H9NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3,5,9H,8H2,(H,10,11)(H,12,13) (3E)-2-amino-3-[(Z)-3-hydroxyprop-2-enylidene]butanedioic acid C(=CO)C=C(C(C(=O)O)N)C(=O)O -3.300 146680849;146680857 PUBCHEMANNOTATIONBIO;PUBCHEM:(146680849 146680857) 16777218 210.038 90 1.505 731118756419264023 731117562074364770 569 +1 1 0.059 0.059 -196.560 1.000 1.000 179.041 C16H14N2O5 [M + H]+ C16H15N2O5+ XEOBUSLELWJDNO InChI=1S/C16H14N2O5/c19-16(18-11-2-4-13-15(8-11)23-9-22-13)17-10-1-3-12-14(7-10)21-6-5-20-12/h1-4,7-8H,5-6,9H2,(H2,17,18,19) 1-(1,3-Benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea C1COC2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4 2.000 6470323 CHEBI:(116277);PUBCHEM:(6470323);PUBMED:(null) 98 315.098 91 1.519 731118759992811070 731117562120502118 570 +1 2 0.167 0.167 -238.956 0.017 0.500 207.208 C14H15NO9 [M - H2O + H]+ C14H14NO8+ PXAGSWBDUVOULJ InChI=1S/C14H15NO9/c16-7-8(17)10(12(20)21)23-13(9(7)18)24-14-11(19)15-5-3-1-2-4-6(5)22-14/h1-4,7-10,13-14,16-18H,(H,15,19)(H,20,21) HBOA glucuronide C1=CC=C2C(=C1)NC(=O)C(O2)OC3C(C(C(C(O3)C(=O)O)O)O)O -1.000 156960851;156960859 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0240378 HMDB0240438);SUPERNATURAL:(SN0297401);FooDB:(FDB093594);PUBCHEM:(156960851 156960859) 554696714 324.072 91 1.523 731118804871864309 731117562175028074 571 +1 2 0.085 0.085 -312.839 0.190 0.333 170.638 C14H15NO9 [M - H4O2 + H]+ C14H12NO7+ PXAGSWBDUVOULJ InChI=1S/C14H15NO9/c16-7-8(17)10(12(20)21)23-13(9(7)18)24-14-11(19)15-5-3-1-2-4-6(5)22-14/h1-4,7-10,13-14,16-18H,(H,15,19)(H,20,21) HBOA glucuronide C1=CC=C2C(=C1)NC(=O)C(O2)OC3C(C(C(C(O3)C(=O)O)O)O)O -1.000 156960851;156960859 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0240378 HMDB0240438);SUPERNATURAL:(SN0297401);FooDB:(FDB093594);PUBCHEM:(156960851 156960859) 554696714 306.062 91 1.524 731118787637468945 731117562229554030 572 +1 3 0.101 0.101 -208.899 0.068 0.333 123.555 C14H15NO10 [M - H4O2 + H]+ C14H12NO8+ CKVNYXWAZIGXDC InChI=1S/C14H15NO10/c16-7-8(17)10(12(20)21)24-13(9(7)18)25-14-11(19)15(22)5-3-1-2-4-6(5)23-14/h1-4,7-10,13-14,16-18,22H,(H,20,21) 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide C1=CC=C2C(=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O -1.300 156960862 HMDB:(HMDB0240442);SUPERNATURAL:(SN0048488);FooDB:(FDB093600);PUBCHEM:(156960862) 537919498 322.057 92 1.526 731118805530370053 731117562271497074 573 +1 2 0.478 0.478 -115.269 0.062 0.500 53.197 C14H15NO10 [M - H2O + H]+ C14H14NO9+ CKVNYXWAZIGXDC InChI=1S/C14H15NO10/c16-7-8(17)10(12(20)21)24-13(9(7)18)25-14-11(19)15(22)5-3-1-2-4-6(5)23-14/h1-4,7-10,13-14,16-18,22H,(H,20,21) 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide C1=CC=C2C(=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O -1.300 156960862 HMDB:(HMDB0240442);SUPERNATURAL:(SN0048488);FooDB:(FDB093600);PUBCHEM:(156960862) 537919498 340.067 92 1.527 731118758965206574 731117562317634422 574 +1 1 0.295 0.417 -100.152 1.000 0.390 45.611 C14H17NO7 [M + H]+ C14H18NO7+ NVLTYOJHPBMILU InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2 Dhurrin C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O -0.900 154790392;4475719;163002190;163002191;163002192;5318256;154496470;22524280;107721;161355;12312945;133612500 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030704 HMDB0060471);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(107721);SUPERNATURAL:(SN0256366);MESH:(107721 161355);FooDB:(FDB002625);PUBCHEM:(154790392 4475719 163002190 163002191 163002192 5318256 154496470 22524280 107721 161355 12312945 133612500);COCONUT:(CNP0276082);NORMAN:(NS00031982 NS00094769);METACYC:(CPD-1042);PLANTCYC:(CPD-1103 CPD-1042);CHEBI:(16267 27826);KEGG:(C05143 C01855);DSSTox:(DTXSID70175673 DTXSID90198142);LOTUS:(Q105186300 Q908811 Q27101822);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NVLTYOJHPBMILU-UHFFFAOYSA-N) 138369436030 312.109 94 1.564 731118778296753859 731117562363771770 575 +1 1 0.423 0.423 -119.647 1.000 0.997 119.755 C14H17NO8 [M + H]+ C14H18NO8+ PYQSUTLVBSTCSK InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20) Blepharin C1=CC=C2C(=C1)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O -1.300 14605136;14605137;38356372;58114419;101615954;162996644;162996645;66840658;25242549 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029344);BloodExposome:(14605136);SUPERNATURAL:(SN0298684);MESH:(14605136);FooDB:(FDB000405 FDB093472);PUBCHEM:(14605136 14605137 38356372 58114419 101615954 162996644 162996645 66840658 25242549);COCONUT:(CNP0270058);CHEBI:(169255);DSSTox:(DTXSID701318598);LOTUS:(Q105216730 Q105216727 Q105216728 Q105216726);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(PYQSUTLVBSTCSK-UHFFFAOYSA-N) 138301931646 328.104 94 1.570 731118772928044672 731117562401520510 576 +1 1 0.364 0.364 -106.959 1.000 0.000 62.051 C12H24O9 [M + H3N + H]+ C12H28NO9+ AKYZUKWJOVTRIO InChI=1S/C12H24O9/c1-4(14)7(16)11(5(2)15)21-12-10(19)9(18)8(17)6(3-13)20-12/h4-19H,3H2,1-2H3 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,5-trihydroxyhexan-3-yloxy)oxane-3,4,5-triol CC(C(C(C(C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O -3.100 70806232 PUBCHEM:(70806232) 2 330.176 95 1.579 731118774442188430 731117562481212294 578 +1 2 0.045 0.045 -333.163 0.324 0.495 81.565 C11H21NO8S [M + K]+ C11H21KNO8S+ IJIGIXPOPAELGH InChI=1S/C11H21NO8S/c1-21-3-2-5(11(19)20)12-10(18)9(17)8(16)7(15)6(14)4-13/h5-9,13-17H,2-4H2,1H3,(H,12,18)(H,19,20) N-D-Gluconoyl L-methionate CSCCC(C(=O)O)NC(=O)C(C(C(C(CO)O)O)O)O -3.000 4231991;4231992;9883849;92221640;92221641;92221642;92221643;99948524;99948526;99948528;44149992 NORMAN:(NS00040294);PUBCHEM:(4231991 4231992 9883849 92221640 92221641 92221642 92221643 99948524 99948526 99948528 44149992);DSSTox:(DTXSID80241136) 137439215618 366.061 95 1.579 731118783111814884 731117562598652818 581 +1 1 0.391 0.391 -109.284 1.000 0.498 72.954 C12H24O9 [M + H]+ C12H25O9+ AKYZUKWJOVTRIO InChI=1S/C12H24O9/c1-4(14)7(16)11(5(2)15)21-12-10(19)9(18)8(17)6(3-13)20-12/h4-19H,3H2,1-2H3 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,5-trihydroxyhexan-3-yloxy)oxane-3,4,5-triol CC(C(C(C(C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O -3.100 70806232 PUBCHEM:(70806232) 2 313.150 95 1.579 731118806528614470 731117562443463554 577 +1 2 0.196 0.196 -85.049 0.232 0.148 62.166 C11H16O13 [M + H]+ C11H17O13+ AMYWIDWCNOWWLR InChI=1S/C11H16O13/c1-19-10-7(17)23-9(3(21-10)5(14)15)24-11-8(18)22-6(16)2(20-11)4(12)13/h2-3,6-11,16-18H,1H3,(H,12,13)(H,14,15) (3R,6S)-6-[[(2R,5R)-3-carboxy-6-hydroxy-5-methoxy-1,4-dioxan-2-yl]oxy]-3,5-dihydroxy-1,4-dioxane-2-carboxylic acid COC1C(OC(C(O1)C(=O)O)OC2C(OC(C(O2)C(=O)O)O)O)O -2.400 163426499;137426758 PUBCHEM:(163426499 137426758) 2 357.067 95 1.579 731118810450288785 731117562560904078 580 +1 1 0.278 0.278 -261.038 0.967 0.944 67.543 C14H31NO9 [M + H]+ C14H32NO9+ SQAGUBBELKGXCW InChI=1S/C14H31NO9/c1-8(6-16)10(19)11(20)12(14(22-3)23-5-4-15)24-13(21-2)9(18)7-17/h8-14,16-20H,4-7,15H2,1-3H3 6-(2-aminoethoxy)-5-[(2R)-2,3-dihydroxy-1-methoxypropoxy]-6-methoxy-2-methylhexane-1,3,4-triol CC(CO)C(C(C(C(OC)OCCN)OC(C(CO)O)OC)O)O -3.300 139381624 PUBCHEM:(139381624) 2 358.208 95 1.580 731118807585579101 731117562640595862 582 +1 1 0.132 0.132 -114.559 1.000 0.008 18.675 C12H24O9 [M + Na]+ C12H24NaO9+ AKYZUKWJOVTRIO InChI=1S/C12H24O9/c1-4(14)7(16)11(5(2)15)21-12-10(19)9(18)8(17)6(3-13)20-12/h4-19H,3H2,1-2H3 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,5-trihydroxyhexan-3-yloxy)oxane-3,4,5-triol CC(C(C(C(C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O -3.100 70806232 PUBCHEM:(70806232) 2 335.132 95 1.580 731118784399466235 731117562690927514 583 +1 1 0.907 0.907 -136.473 1.000 0.999 81.317 C17H27NO11 [M + H]+ C17H28NO11+ ZOIJFXPQLWSWJR InChI=1S/C17H27NO11/c1-6(2)7(3-18)27-17-15(25)13(23)11(21)9(29-17)5-26-16-14(24)12(22)10(20)8(4-19)28-16/h7-17,19-25H,1,4-5H2,2H3 3-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-3-enenitrile CC(=C)C(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O -2.900 162855941;162855942 COCONUT:(CNP0118720);SUPERNATURAL:(SN0475873);PUBCHEM:(162855941 162855942) 3145730 422.167 95 1.582 731118812669075611 731117562737064862 584 +1 1 0.147 0.147 -214.448 1.000 1.000 89.565 C11H20N2O3 [M + H]+ C11H21N2O3+ YKUSCXGLCUEWME InChI=1S/C11H20N2O3/c1-9(2)11(16)12-6-5-7-13(3,4)8-10(14)15/h1,5-8H2,2-4H3,(H-,12,14,15,16)/p+1 2-[Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate CC(=C)C(=O)NCCC[N+](C)(C)CC(=O)O 0.500 3019214;11368171 NORMAN:(NS00058294);PUBCHEM:(3019214 11368171);DSSTox:(DTXSID201003607) 137439215618 229.155 95 1.585 731118776212184755 731117562787396514 585 +1 1 0.062 0.062 -320.883 1.000 1.000 72.546 C11H19N5O2 [M + H]+ C11H20N5O2+ ZRJHYOXNWCMGMW InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14) N-(3-{1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-3-yl}propyl)guanidine C1CC2C(=O)NC(C(=O)N2C1)CCCN=C(N)N -1.400 21778598;9856385;9856386;5288107;137347862;449095 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0281442);NORMAN:(NS00070936);MiMeDB:(MMDBc0015705);SUPERNATURAL:(SN0478257);MESH:(449095);PUBCHEM:(21778598 9856385 9856386 5288107 137347862 449095);LOTUS:(Q77565427 Q27457463);PUBMED:(null);KNAPSACK:(ZRJHYOXNWCMGMW-UHFFFAOYSA-N) 1362362454 254.162 96 1.603 731118776824553147 731117562837728166 586 +1 1 0.179 0.179 -210.926 0.991 0.752 95.383 C11H15NO7 [M + H]+ C11H16NO7+ ORSIZKKCCIVUIF InChI=1S/C11H15NO7/c1-5(13)18-8(10(15)12-7-3-4-7)9(11(16)17)19-6(2)14/h7-9H,3-4H2,1-2H3,(H,12,15)(H,16,17) 2,3-Diacetyloxy-4-(cyclopropylamino)-4-oxobutanoic acid CC(=O)OC(C(C(=O)O)OC(=O)C)C(=O)NC1CC1 -0.400 82036697 PUBCHEM:(82036697) 2 274.093 97 1.613 731118813537296561 731117562888059818 587 +1 1 0.171 0.164 -150.623 1.000 1.000 82.984 C12H18N2O4S [M + H]+ C12H19N2O4S+ BPMUDLWUIRKSQR InChI=1S/C12H18N2O4S/c1-7(2)8-3-5-9(6-4-8)19(17,18)11(14)10(13)12(15)16/h3-7,10-11H,13-14H2,1-2H3,(H,15,16) 2,3-Diamino-3-(4-propan-2-ylphenyl)sulfonylpropanoic acid CC(C)C1=CC=C(C=C1)S(=O)(=O)C(C(C(=O)O)N)N -2.100 70096946 PUBCHEM:(70096946) 2 287.107 97 1.619 731118817240867030 731117562934197166 588 +1 1 0.047 0.047 -258.858 1.000 1.000 118.139 C12H13NO4 [M + H]+ C12H14NO4+ HDSDOJMUZFFCFU InChI=1S/C12H13NO4/c1-16-10(17-2)7-13-11(14)8-5-3-4-6-9(8)12(13)15/h3-6,10H,7H2,1-2H3 COC(CN1C(=O)C2=CC=CC=C2C1=O)OC 0.808 844086;11118024 NORMAN:(NS00028286);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(844086 11118024);DSSTox:(DTXSID90181771);PUBMED:(null) 137506324546 236.092 99 1.651 731118785917804293 731117562988723122 589 +1 5 0.020 0.047 -276.700 0.012 0.018 25.048 C14H21NO3S [M + K]+ C14H21KNO3S+ IAMBCYTVPIHEKO InChI=1S/C14H21NO3S/c1-5-15(6-2)14(16)12-9-7-8-10-13(12)19(17,18)11(3)4/h7-11H,5-6H2,1-4H3 Benzamide, N,N-diethyl-o-(isopropylsulfonyl)- CCN(CC)C(=O)C1=CC=CC=C1S(=O)(=O)C(C)C 2.200 210038 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(210038);DSSTox:(DTXSID60175001) 137506062338 322.089 100 1.663 731118782327480029 731117563030666166 590 +1 1 0.022 0.022 -222.367 1.000 0.867 27.189 C16H14N2O4 [M + Na]+ C16H14N2NaO4+ XWMRVKXQSJXBGI InChI=1S/C16H14N2O4/c19-15(17-21)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(20)18-22/h1-10,21-22H,(H,17,19)(H,18,20) N-hydroxy-2-[2-[2-(hydroxycarbamoyl)phenyl]ethenyl]benzamide C1=CC=C(C(=C1)C=CC2=CC=CC=C2C(=O)NO)C(=O)NO 1.800 152752960;88834913 PUBCHEM:(152752960 88834913) 2 321.085 100 1.665 731118788673462063 731117563076803514 591 +1 1 0.863 0.863 -141.183 1.000 0.999 85.501 C15H21NO7 [M + H]+ C15H22NO7+ YXZQVDUYZDQKCK InChI=1S/C15H21NO7/c1-21-9-3-2-8(4-5-16)10(6-9)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-4,9-15,17-20H,6-7H2,1H3 COC1CC(C(=CC#N)C=C1)OC2C(C(C(C(O2)CO)O)O)O -1.800 163116022;163116023;122210692 COCONUT:(CNP0436394);SUPERNATURAL:(SN0463312);PUBCHEM:(163116022 163116023 122210692) 3145730 328.140 100 1.666 731118783338307311 731117563118746558 592 +1 1 0.565 0.565 -274.578 0.991 0.086 57.561 C24H31NO8 [M + H]+ C24H32NO8+ NQJIVPDFVAPUAE InChI=1S/C24H31NO8/c1-25-8-7-24-12-4-6-15(31-23-20(29)19(28)18(27)16(10-26)32-23)22(24)33-21-14(30-2)5-3-11(17(21)24)9-13(12)25/h3-6,12-13,15-16,18-20,22-23,26-29H,7-10H2,1-2H3 Codeine 6-glucoside CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC6C(C(C(C(O6)CO)O)O)O 0.153 11123410 PUBCHEM:(11123410) 2 462.213 100 1.670 731118792460918610 731117563160689602 593 +1 1 0.077 0.094 -202.931 0.995 0.610 35.174 C18H19N3O3 [M + H]+ C18H20N3O3+ GBYWAMJTCHLRSF InChI=1S/C18H19N3O3/c1-13-3-7-15(8-4-13)18(23)19-12-17(22)21-20-11-14-5-9-16(24-2)10-6-14/h3-11H,12H2,1-2H3,(H,19,23)(H,21,22) N-(2-(2-(4-Methoxybenzylidene)hydrazino)-2-oxoethyl)-4-methylbenzamide CC1=CC=C(C=C1)C(=O)NCC(=O)NN=CC2=CC=C(C=C2)OC 2.500 75087554;92217732;45054613 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(75087554 92217732 45054613) 67108866 326.151 100 1.672 731118794881032039 731117563202632646 594 +1 1 0.234 0.234 -190.354 1.000 0.993 83.060 C15H25NO9 [M + H]+ C15H26NO9+ HIBWPEWZVQKKAR InChI=1S/C15H25NO9/c1-2-7-11(20)13(22)14(9(5-18)23-7)25-15-6(3-16)10(19)12(21)8(4-17)24-15/h6-15,17-22H,2,4-5H2,1H3 2-[6-Ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carbonitrile CCC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)C#N)O)O -2.400 143276673 PUBCHEM:(143276673) 2 364.161 101 1.676 731118801541586846 731117563244575690 595 +1 1 0.332 0.332 -222.946 0.999 0.999 115.738 C14H17NO6 [M + H]+ C14H18NO6+ UNTWIFHZHXQSFE InChI=1S/C14H17NO6/c1-8(16)15-11(14(18)19)6-10-4-5-12(21-9(2)17)13(7-10)20-3/h4-5,7,11H,6H2,1-3H3,(H,15,16)(H,18,19) CC(=O)NC(CC1=CC(=C(C=C1)OC(=O)C)OC)C(=O)O 0.800 118605970;7056889;7056890;7056891;7056892;129223626;2754377 COCONUT:(CNP0469572);SUPERNATURAL:(SN0375317);PUBCHEM:(118605970 7056889 7056890 7056891 7056892 129223626 2754377);DSSTox:(DTXSID101250077) 137442099202 296.114 101 1.676 731118788241448740 731117563286518734 596 +1 1 0.189 0.375 -138.052 1.000 1.000 90.876 C10H11NO5 [M + H]+ C10H12NO5+ RLFWLXIRWKNYBP InChI=1S/C10H11NO5/c1-5(10(15)16)11-9(14)6-3-2-4-7(12)8(6)13/h2-5,12-13H,1H3,(H,11,14)(H,15,16) (2R)-2-[(2,3-dihydroxybenzoyl)amino]propanoic acid CC(C(=O)O)NC(=O)C1=C(C(=CC=C1)O)O 1.000 22611052;91826029;104894001 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(22611052 91826029 104894001);PUBMED:(null) 16777282 226.072 101 1.677 731118792561581914 731117563332656082 597 +1 1 0.271 0.271 -292.795 1.000 0.998 77.072 C15H23NO5 [M + H]+ C15H24NO5+ IKHOHXBNNLDFIX InChI=1S/C15H23NO5/c17-9-12-14(19)15(20)13(18)8-16(12)6-7-21-10-11-4-2-1-3-5-11/h1-5,12-15,17-20H,6-10H2 (2R,3R,4R,5S)-1-(2-(Benzyloxy)ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol C1C(C(C(C(N1CCOCC2=CC=CC=C2)CO)O)O)O -0.500 146681112;44820079 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(146681112 44820079) 16777218 298.166 101 1.690 731118803693264840 731117563378793430 598 +1 1 0.746 0.746 -81.318 0.927 0.305 57.888 C11H10N2O2 [M + H]+ C11H11N2O2+ LKYWXXAVLLVJAS InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15) Ipaimine C1=CC=C2C(=C1)C(=CN2)CC(=N)C(=O)O 1.401 45479415;5599 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0082174);NORMAN:(NS00068409);METACYC:(CPD-11890);CHEBI:(90892 59193 90891);SUPERNATURAL:(SN0208366);KEGG:(C21124);MESH:(5599);PUBCHEM:(45479415 5599);LOTUS:(Q27093960);PUBCHEMANNOTATIONDRUG;PUBMED 322177382 203.082 102 1.693 731118789831089979 731117563420736474 599 +1 1 0.479 0.479 -130.535 1.000 1.000 148.015 C12H15NO4 [M + H]+ C12H16NO4+ BWYXEHBJIMGDEB InChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15) 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid COC1=C(C=C2CNC(CC2=C1)C(=O)O)OC -1.400 6951265;6951266;5157541;154210150;154459917;3160572;854136;854137 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0297436);HMDB:(HMDB0247110);BloodExposome:(3160572);SUPERNATURAL:(SN0037754);MESH:(3160572);PUBCHEM:(6951265 6951266 5157541 154210150 154459917 3160572 854136 854137);DSSTox:(DTXSID20390278 DTXSID401161126);PUBMED:(null) 137463070798 238.108 102 1.694 731118797028515720 731117563466873822 600 +1 1 0.424 0.490 -72.864 0.913 0.500 99.032 C11H12N2O3 [M + H]+ C11H13N2O3+ LDCYZAJDBXYCGN InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) Tript-Oh C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N 0.297 17908938;9837352;6971044;6971055;51035561;51035562;51035563;51038745;154353054;163735385;129673955;102059443;102425194;162642040;156768731;145843760;25243949;88162458;88162818;71749398;11127860;10878729;144;199528;439280;450587;133688562;11770016;18728408 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000472);MiMeDB:(MMDBc0031941 MMDBc0047911);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(144 439280);SUPERNATURAL:(SN0202274);HSDB:(56-69-9);MESH:(144 439280);FooDB:(FDB006231);PUBCHEM:(17908938 9837352 6971044 6971055 51035561 51035562 51035563 51038745 154353054 163735385 129673955 102059443 102425194 162642040 156768731 145843760 25243949 88162458 88162818 71749398 11127860 10878729 144 199528 439280 450587 133688562 11770016 18728408);GNPS:(CCMSLIB00000578036 CCMSLIB00000085728);COCONUT:(CNP0403850);NORMAN:(NS00002848 NS00093559);METACYC:(5-HYDROXY-TRYPTOPHAN);PLANTCYC:(5-HYDROXY-TRYPTOPHAN);CHEBI:(43186 17780 28171 58266);KEGG:(C01017 C00643);DSSTox:(DTXSID1025437 DTXSID20639876 DTXSID40195863 DTXSID50859863 DTXSID80857852);LOTUS:(Q27103541 Q238544);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LDCYZAJDBXYCGN-UHFFFAOYSA-N) 139443182462 221.093 102 1.697 731118792460918594 731117563513011170 601 +1 1 0.051 0.051 -117.448 0.913 0.780 64.387 C11H12N2O3S2 [M + H]+ C11H13N2O3S2+ XPCCKXNKKCCRAW InChI=1S/C11H12N2O3S2/c1-9(6-12)18(15,16)13-7-11-5-10(8-17-11)3-2-4-14/h5,8-9,13-14H,4,7H2,1H3 1-cyano-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]ethanesulfonamide CC(C#N)S(=O)(=O)NCC1=CC(=CS1)C#CCO 0.200 65567782 PUBCHEM:(65567782) 2 285.036 102 1.697 731118803802316755 731117563554954214 602 +1 2 0.026 0.026 -483.058 0.225 0.224 29.702 C23H24ClN3O5 [M + K]+ C23H24ClKN3O5+ UNBPZNCRXJCBKB InChI=1S/C23H24ClN3O5/c1-2-30-22(28)20-17(12-25-10-9-14-3-6-16(24)7-4-14)26-23(29)27-21(20)15-5-8-18-19(11-15)32-13-31-18/h3-8,11,21,25H,2,9-10,12-13H2,1H3,(H2,26,27,29) 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester CCOC(=O)C1=C(NC(=O)NC1C2=CC3=C(C=C2)OCO3)CNCCC4=CC=C(C=C4)Cl 2.800 40478304;40478306;2980951 CHEBI:(107163);PUBCHEM:(40478304 40478306 2980951);PUBMED:(null) 98 496.105 102 1.699 731118849780277662 731117563638840302 604 +1 1 0.317 0.326 -140.144 1.000 1.000 91.254 C8H13NO4S [M + H]+ C8H14NO4S+ OOMVCGSUXLINOO InChI=1S/C8H13NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h3,7H,2,4-5H2,1H3,(H,9,11)(H,12,13) S-(3-Oxopropyl)-N-acetylcysteine CC(=O)NC(CSCCC=O)C(=O)O -0.700 10013691;132277 MESH:(132277);PUBCHEM:(10013691 132277);DSSTox:(DTXSID30930745);PUBMED:(null) 137438953542 220.064 102 1.702 731118795921219442 731117563680783346 605 +1 1 0.373 0.373 -103.152 1.000 1.000 96.166 C11H9NO3 [M + H]+ C11H10NO3+ RXEYXBPLBIZAPS InChI=1S/C11H9NO3/c13-9-3-1-2-8-7(4-5-10(14)15)6-12-11(8)9/h1-6,12-13H,(H,14,15) 3-(7-hydroxy-1H-indol-3-yl)prop-2-enoic acid C1=CC2=C(C(=C1)O)NC=C2C=CC(=O)O 1.600 15604103;69647162 COCONUT:(CNP0318831);SUPERNATURAL:(SN0337680);PUBCHEM:(15604103 69647162) 3145730 204.066 102 1.703 731118796764274557 731117563722726390 606 +1 1 0.091 0.114 -219.021 1.000 1.000 70.304 C20H22N4O2 [M + H]+ C20H23N4O2+ RGHOYBOAXUKCHG InChI=1S/C20H22N4O2/c1-15-4-6-16(7-5-15)12-23-14-18-13-22(9-10-24(18)20(23)26)19(25)17-3-2-8-21-11-17/h2-8,11,18H,9-10,12-14H2,1H3 (8aR)-2-[(4-methylphenyl)methyl]-7-(pyridine-3-carbonyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one CC1=CC=C(C=C1)CN2CC3CN(CCN3C2=O)C(=O)C4=CN=CC=C4 1.300 75368516 SUPERNATURAL:(SN0324551);PUBCHEM:(75368516);PUBMED 1048642 351.182 102 1.703 731118802330116009 731117563760475130 607 +1 1 0.053 0.053 -371.928 1.000 0.996 40.179 C20H24N4O2 [M + H]+ C20H25N4O2+ WGKDLQGKGXBCBV InChI=1S/C20H24N4O2/c21-17(25)16-5-13-14(23-16)2-1-3-15(13)24-18(26)19-6-11-4-12(7-19)9-20(22,8-11)10-19/h1-3,5,11-12,23H,4,6-10,22H2,(H2,21,25)(H,24,26) 4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide C1C2CC3(CC1CC(C2)(C3)N)C(=O)NC4=CC=CC5=C4C=C(N5)C(=O)N 1.300 134158399;145954465 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134158399 145954465);PUBMED:(null) 16777282 353.198 102 1.703 731118805714919459 731117563802418174 608 +1 1 0.745 0.745 -57.630 1.000 1.000 51.409 C17H27N3O3 [M + H]+ C17H28N3O3+ NABYCXSHQMCCEZ InChI=1S/C17H27N3O3/c1-23-16-13-14(5-7-15(16)21)6-8-17(22)20-12-3-2-10-19-11-4-9-18/h5-8,13,19,21H,2-4,9-12,18H2,1H3,(H,20,22) Feruloylspermidine COC1=C(C=CC(=C1)C=CC(=O)NCCCCNCCCN)O 1.128 14283063 PUBCHEM:(14283063) 2 322.213 102 1.708 731118808206336115 731117563840166914 609 +1 1 0.021 0.021 -251.661 1.000 1.000 36.288 C18H38N2O4 [M + H]+ C18H39N2O4+ XIIVMODRYVNLRA InChI=1S/C18H38N2O4/c1-17(2,3)23-15(21)13-20(12-10-8-7-9-11-19)14-16(22)24-18(4,5)6/h15,21H,7-14,19H2,1-6H3 Tert-butyl 2-[6-aminohexyl-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate CC(C)(C)OC(CN(CCCCCCN)CC(=O)OC(C)(C)C)O 2.000 123537572 PUBCHEM:(123537572) 2 347.291 103 1.710 731118802653077428 731117563882109958 610 +1 1 0.071 0.071 -269.062 1.000 0.998 59.597 C14H21NO5 [M + H]+ C14H22NO5+ IMINXYSREMGKIC InChI=1S/C14H21NO5/c1-19-14-13(18)12(17)11(16)10(20-14)8-15-7-9-5-3-2-4-6-9/h2-6,10-18H,7-8H2,1H3 (2R,3S,5S)-2-[(benzylamino)methyl]-6-methoxyoxane-3,4,5-triol COC1C(C(C(C(O1)CNCC2=CC=CC=C2)O)O)O -0.260 72836876 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(72836876) 16777218 284.150 103 1.711 731118807791100008 731117563924053002 611 +1 1 0.094 0.094 -302.090 1.000 0.999 75.464 C16H25NO5 [M + H]+ C16H26NO5+ ASYLAICRHLUBPC InChI=1S/C16H25NO5/c1-18-14-10-13(11-15(19-2)16(14)20-3)12-22-9-6-17-4-7-21-8-5-17/h10-11H,4-9,12H2,1-3H3 Morpholine, 4-(2-((3,4,5-trimethoxybenzyl)oxy)ethyl)- COC1=CC(=CC(=C1OC)OC)COCCN2CCOCC2 1.200 202922 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(202922);DSSTox:(DTXSID40159283) 137506062338 312.181 104 1.727 731118803907174366 731117563970190350 612 +1 1 0.305 0.305 -160.727 1.000 1.000 53.658 C12H17NO2 [M + H]+ C12H18NO2+ TXPPKWZEHFNZOE InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3 O-Methylcorypalline CN1CCC2=CC(=C(C=C2C1)OC)OC 1.700 6950493;27694 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029370);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0362788);FooDB:(FDB000439);PUBCHEM:(6950493 27694);COCONUT:(CNP0174490 CNP0184164 CNP0445127);METACYC:(CPD-22150);CHEBI:(192040);DSSTox:(DTXSID90168082);LOTUS:(Q83037597);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(TXPPKWZEHFNZOE-UHFFFAOYSA-N) 138364848250 208.134 104 1.733 731118808588017790 731117564012133394 613 +1 1 0.142 0.142 -227.105 1.000 1.000 94.358 C13H19NO4 [M + H]+ C13H20NO4+ UMVNCRDEPAFGAI InChI=1S/C13H19NO4/c1-9(7-15-2)14-6-10-4-11(16-3)13-12(5-10)17-8-18-13/h4-5,9,14H,6-8H2,1-3H3 [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](1-methoxypropan-2-yl)amine CC(COC)NCC1=CC2=C(C(=C1)OC)OCO2 1.400 7448872;7448873;7448874;7448875;2850716 COCONUT:(CNP0064669);PUBCHEM:(7448872 7448873 7448874 7448875 2850716) 2097154 254.139 104 1.738 731118805656199193 731117564058270742 614 +1 1 0.035 0.035 -247.616 1.000 0.994 82.879 C14H14O10 [M + H]+ C14H15O10+ CXZLWYYDJRZESL InChI=1S/C14H14O10/c15-5-3-22-14(11(21)8(5)18)24-13-10(20)9(19)7(17)4-1-2-6(16)23-12(4)13/h1-2,5,8,11,14-15,17-21H,3H2 5,6,7-trihydroxy-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one C1C(C(C(C(O1)OC2=C3C(=C(C(=C2O)O)O)C=CC(=O)O3)O)O)O -1.200 90965986 PUBCHEM:(90965986);PUBMED 66 343.067 104 1.741 731118812916539558 731117564100213786 615 +1 1 -Infinity -Infinity -224.988 1.000 1.000 172.039 C15H14O11 [M + H]+ C15H15O11+ OUWOVSUGDPWIBY InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24) 1-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylic acid C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O -0.600 163186938;163188470;162901900;162901901;162901902;69118083;24797519 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0170071);HMDB:(HMDB0040572);CHEBI:(169788);SUPERNATURAL:(SN0275874);FooDB:(FDB020350);PUBCHEM:(163186938 163188470 162901900 162901901 162901902 69118083 24797519);DSSTox:(DTXSID001119723);LOTUS:(Q105200506 Q105200504);PUBCHEMANNOTATIONDRUG:(null) 138297737258 371.062 104 1.741 731118836438196519 731117564142156830 616 +1 1 0.545 0.348 -94.726 1.000 0.991 87.122 C14H17NO7 [M + H]+ C14H18NO7+ HVSMXONXCJBJIF InChI=1S/C14H17NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3,6H2 Ehretioside B C1=CC(=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)CC#N -0.567 163092144;85139737;10425556 COCONUT:(CNP0411625);SUPERNATURAL:(SN0136812);PUBCHEM:(163092144 85139737 10425556);LOTUS:(Q105034416);PUBMED:(null) 271581250 312.109 105 1.746 731118838216581426 731117564184099874 617 +1 1 -Infinity -Infinity -259.944 1.000 0.189 129.692 C15H14O11 [M + H3N + H]+ C15H18NO11+ OUWOVSUGDPWIBY InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24) 1-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylic acid C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O -0.600 163186938;163188470;162901900;162901901;162901902;69118083;24797519 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0170071);HMDB:(HMDB0040572);CHEBI:(169788);SUPERNATURAL:(SN0275874);FooDB:(FDB020350);PUBCHEM:(163186938 163188470 162901900 162901901 162901902 69118083 24797519);DSSTox:(DTXSID001119723);LOTUS:(Q105200506 Q105200504);PUBCHEMANNOTATIONDRUG:(null) 138297737258 388.088 105 1.747 731118849880940971 731117564226042918 618 +1 2 0.041 0.041 -297.854 0.083 0.076 59.132 C15H11F6N3O3S [M + K]+ C15H11F6KN3O3S+ MUOWIDVDOSRPCZ InChI=1S/C15H11F6N3O3S/c1-28(26,27)24-12-11(6-10(7-22-12)15(19,20)21)23-13(25)8-3-2-4-9(5-8)14(16,17)18/h2-7H,1H3,(H,22,24)(H,23,25) Benzamide, N-(2-((methylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-3-(trifluoromethyl)- CS(=O)(=O)NC1=C(C=C(C=N1)C(F)(F)F)NC(=O)C2=CC(=CC=C2)C(F)(F)F 2.800 3072239 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3072239);DSSTox:(DTXSID50161650) 137506062338 466.007 105 1.748 731118930466104404 731117564267985962 619 +1 1 0.349 0.349 -118.403 1.000 0.998 151.418 C14H17NO8 [M + H]+ C14H18NO8+ PYQSUTLVBSTCSK InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20) Blepharin C1=CC=C2C(=C1)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O -1.300 14605136;14605137;38356372;58114419;101615954;162996644;162996645;66840658;25242549 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029344);BloodExposome:(14605136);SUPERNATURAL:(SN0298684);MESH:(14605136);FooDB:(FDB000405 FDB093472);PUBCHEM:(14605136 14605137 38356372 58114419 101615954 162996644 162996645 66840658 25242549);COCONUT:(CNP0270058);CHEBI:(169255);DSSTox:(DTXSID701318598);LOTUS:(Q105216730 Q105216727 Q105216728 Q105216726);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(PYQSUTLVBSTCSK-UHFFFAOYSA-N) 138301931646 328.104 105 1.748 731118843585290557 731117564314123310 620 +1 1 0.403 0.403 -244.362 0.972 0.448 55.930 C14H21NO6 [M + H]+ C14H22NO6+ TUDGLRPNTITXOM InChI=1S/C14H21NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,6-7,15H2 (1S)-2-amino-1-phenylethyl alpha-D-mannopyranoside C1=CC=C(C=C1)C(CN)OC2C(C(C(C(O2)CO)O)O)O -1.469 146681145 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(146681145) 16777218 300.145 106 1.759 731118853399962042 731117564473506870 622 +1 1 0.207 0.207 -223.573 1.000 0.937 110.274 C22H35NO10 [M + H]+ C22H36NO10+ RYKUDBVCFIKBBX InChI=1S/C22H35NO10/c1-21(2)30-15-13(11-8-26-19(28-11)17(15)32-21)24-6-10(23-5)7-25-14-12-9-27-20(29-12)18-16(14)31-22(3,4)33-18/h10-20,23H,6-9H2,1-5H3 1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-N-methyl-2-tritiopropan-2-amine CC1(OC2C(O1)C3OCC(C2OCC(COC4C5COC(O5)C6C4OC(O6)(C)C)NC)O3)C -0.700 10576527 PUBCHEM:(10576527) 2 474.234 107 1.785 731118819694534881 731117564523838522 623 +1 2 0.142 0.142 -158.435 0.410 0.106 43.904 C13H29NO8 [M + H]+ C13H30NO8+ JCXOGEOIYYGOIM InChI=1S/C13H29NO8/c1-10(16)12(17)13(18)11(8-15)22-9-21-7-6-20-5-4-19-3-2-14/h10-13,15-18H,2-9,14H2,1H3 (3S,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethoxy]hexane-1,3,4,5-tetrol CC(C(C(C(CO)OCOCCOCCOCCN)O)O)O -3.300 126734047 PUBCHEM:(126734047) 2 328.197 110 1.832 731118816825630923 731117565660494914 625 +1 1 0.076 0.076 -297.312 1.000 1.000 33.387 C18H38N2O4 [M + H]+ C18H39N2O4+ XIIVMODRYVNLRA InChI=1S/C18H38N2O4/c1-17(2,3)23-15(21)13-20(12-10-8-7-9-11-19)14-16(22)24-18(4,5)6/h15,21H,7-14,19H2,1-6H3 Tert-butyl 2-[6-aminohexyl-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate CC(C)(C)OC(CN(CCCCCCN)CC(=O)OC(C)(C)C)O 2.000 123537572 PUBCHEM:(123537572) 2 347.291 113 1.881 731118856021402085 731117565706632262 626 +1 1 0.119 0.119 -342.095 1.000 0.739 151.001 C18H29NO12 [M + H]+ C18H30NO12+ UVJJPEOVVIRPDY InChI=1S/C18H29NO12/c1-6-9(21)11(23)13(25)15(28-6)29-7-2-3-18(4-7,17(19)27)31-16-14(26)12(24)10(22)8(5-20)30-16/h2-3,6-16,20-26H,4-5H2,1H3,(H2,19,27) 1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]cyclopent-2-ene-1-carboxamide CC1C(C(C(C(O1)OC2CC(C=C2)(C(=O)N)OC3C(C(C(C(O3)CO)O)O)O)O)O)O -4.200 162886058;162886059 COCONUT:(CNP0152539);SUPERNATURAL:(SN0381159);PUBCHEM:(162886058 162886059) 3145730 452.177 124 2.067 731118829488234754 731117565765352522 627 +1 1 0.057 0.057 -188.520 0.988 0.842 76.141 C15H29NO8 [M + H]+ C15H30NO8+ SHMYENBXRNPSOG InChI=1S/C15H29NO8/c1-15(2,3)24-14(19)16-4-5-20-6-7-21-8-9-22-10-11-23-12-13(17)18/h4-12H2,1-3H3,(H,16,19)(H,17,18) 2,2-Dimethyl-4-oxo-3,8,11,14,17-pentaoxa-5-azanonadecan-19-oic acid CC(C)(C)OC(=O)NCCOCCOCCOCCOCC(=O)O -0.100 11660330 PUBCHEM:(11660330) 2 352.197 138 2.307 731118831476334862 731117565815684174 628 +1 1 0.497 0.497 -221.099 0.999 0.995 53.741 C14H18N2O3 [M + H]+ C14H19N2O3+ WRYUMPMURJHKNE InChI=1S/C14H18N2O3/c1-9(17)15-5-4-10-8-16-12-7-14(19-3)13(18-2)6-11(10)12/h6-8,16H,4-5H2,1-3H3,(H,15,17) n-[2-(5,6-Dimethoxy-1h-indol-3-yl)ethyl]acetamide CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OC 1.600 189748 CHEBI:(125677);MESH:(189748);PUBCHEM:(189748);DSSTox:(DTXSID90220139);PUBMED:(null) 137438953574 263.139 142 2.368 731118820877328620 731117565870210130 629 +1 1 0.104 0.104 -413.695 1.000 0.236 104.620 C18H29NO12 [M + H]+ C18H30NO12+ UVJJPEOVVIRPDY InChI=1S/C18H29NO12/c1-6-9(21)11(23)13(25)15(28-6)29-7-2-3-18(4-7,17(19)27)31-16-14(26)12(24)10(22)8(5-20)30-16/h2-3,6-16,20-26H,4-5H2,1H3,(H2,19,27) 1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]cyclopent-2-ene-1-carboxamide CC1C(C(C(C(O1)OC2CC(C=C2)(C(=O)N)OC3C(C(C(C(O3)CO)O)O)O)O)O)O -4.200 162886058;162886059 COCONUT:(CNP0152539);SUPERNATURAL:(SN0381159);PUBCHEM:(162886058 162886059) 3145730 452.177 144 2.398 731118844612895060 731117565916347478 630 +1 1 -Infinity -Infinity -349.403 1.000 0.960 119.839 C19H31NO13 [M + H]+ C19H32NO13+ AWAZMJRXCFSZHG InChI=1S/C19H31NO13/c1-7(2)8(22)3-4-19(29)16(27)14(26)15(10(33-19)6-30-18(20)28)32-17-13(25)12(24)11(23)9(5-21)31-17/h9-17,21,23-27,29H,1,3-6H2,2H3,(H2,20,28) [(2R,3S,4R,5R)-4,5,6-trihydroxy-6-(4-methyl-3-oxopent-4-enyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl carbamate CC(=C)C(=O)CCC1(C(C(C(C(O1)COC(=O)N)OC2C(C(C(C(O2)CO)O)O)O)O)O)O -3.900 139669424 PUBCHEM:(139669424) 2 482.188 147 2.442 731118856600216044 731117565970873434 631 +1 1 0.034 0.034 -180.407 0.966 0.946 38.721 C12H11N3O2 [M + H]+ C12H12N3O2+ DXVKZDBYLFVMFB InChI=1S/C12H11N3O2/c1-9(16)15-10-3-5-11(6-4-10)17-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,16) N-[4-(2-pyrimidinyloxy)phenyl]acetamide CC(=O)NC1=CC=C(C=C1)OC2=NC=CC=N2 1.200 1487531 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(1487531);PUBMED:(null) 16777282 230.093 147 2.455 731118848006087040 731117566021205086 632 +1 1 0.047 0.047 -552.364 1.000 0.925 43.798 C25H33NO8 [M + H]+ C25H34NO8+ BZJNAAZSMOWGEB InChI=1S/C25H33NO8/c1-6-26-10-13-19-22(30)21(29)18-14-7-8-16(28)24(14,3)9-15(33-12(2)27)20(18)25(19,4)17(11-32-5)34-23(13)31/h10,14-17,19,26,28H,6-9,11H2,1-5H3 (2R,3S,6Z,14S,15S,17R)-6-[(ethylamino)methylidene]-8,14-dihydroxy-3-(methoxymethyl)-2,15-dimethyl-5,9-dioxo-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7-dien-17-yl acetate CCNC=C1C2C(=O)C(=O)C3=C(C2(C(OC1=O)COC)C)C(CC4(C3CCC4O)C)OC(=O)C 1.200 91895937 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(91895937) 16777218 476.229 148 2.463 731118847330804085 731117566117674086 634 +1 1 0.055 0.055 -439.481 1.000 0.997 72.807 C19H31NO12 [M + H]+ C19H32NO12+ LELNPYJXQDAQQF InChI=1S/C19H31NO12/c1-30-17-10(4-19(29,8-22)5-11(17)23)20-9(2-3-13(24)25)7-31-18-16(28)15(27)14(26)12(6-21)32-18/h9,12,14-16,18,20-22,26-29H,2-8H2,1H3,(H,24,25) 4-{[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohex-1-en-1-yl]amino}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acid COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)O)COC2C(C(C(C(O2)CO)O)O)O -3.400 163020471;163020472 COCONUT:(CNP0296845);SUPERNATURAL:(SN0203226);PUBCHEM:(163020471 163020472);LOTUS:(Q105150642) 271581186 466.193 150 2.496 731118848169664907 731117566168005738 635 +1 2 0.251 0.251 -184.133 0.024 0.103 42.672 C17H23N5O5 [M + H]+ C17H24N5O5+ NIZLYCJGSQRCLN InChI=1S/C17H23N5O5/c1-3-4-5-6-7-11-19-15(21-26-2)12-16(20-11)22(9-18-12)17-14(25)13(24)10(8-23)27-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,19,20,21) 2-(hex-1-ynyl)-N6-methoxyadenosine CCCCC#CC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NOC 0.957 10045125 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(10045125);PUBMED:(null) 16777282 378.177 150 2.506 731118870374310569 731117566214143086 636 +1 1 0.101 0.101 -193.709 1.000 1.000 51.112 C13H19NO2 [M + H]+ C13H20NO2+ NMJPUZCRTZHNNA InChI=1S/C13H19NO2/c1-4-14(3)10(2)13-9-15-11-7-5-6-8-12(11)16-13/h5-8,10,13H,4,9H2,1-3H3 2-(1-Methylethylaminoethyl)-1,4-benzodioxane CCN(C)C(C)C1COC2=CC=CC=C2O1 2.500 48836 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(48836);DSSTox:(DTXSID40985842) 137506062338 222.149 151 2.508 731118848631038358 731117566260280434 637 +1 1 0.576 0.590 -128.461 0.933 0.178 48.772 C14H20O9 [M + Na]+ C14H20NaO9+ NOQYJICHFNSIFZ InChI=1S/C14H20O9/c1-20-7-3-6(16)4-8(21-2)13(7)23-14-12(19)11(18)10(17)9(5-15)22-14/h3-4,9-12,14-19H,5H2,1-2H3 Leonuriside A COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)O -0.809 154496881;14237625;14237626;14237627;162953114 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0223910);HMDB:(HMDB0031721);BloodExposome:(14237626);CHEBI:(169679);SUPERNATURAL:(SN0251204);PUBCHEM:(154496881 14237625 14237626 14237627 162953114);DSSTox:(DTXSID301317681);LOTUS:(Q102165855 Q105182715 Q105182714);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NOQYJICHFNSIFZ-UHFFFAOYSA-N) 137765060730 355.101 151 2.515 731118855228678597 731117566310612086 638 +1 1 0.620 0.620 -116.849 0.980 0.975 47.403 C11H15NO3S [M + H]+ C11H16NO3S+ OMOLDRXZKFFGJI InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) 2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate CCS(=O)CC1=CC=CC=C1OC(=O)NC 1.225 3035207;92843885;92843886 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0002499);NORMAN:(NS00000132);HMDB:(HMDB0040289);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(172480);SUPERNATURAL:(SN0269585);FooDB:(FDB020010);PUBCHEM:(3035207 92843885 92843886);DSSTox:(DTXSID20968032);PUBCHEMANNOTATIONDRUG:(null) 138096672810 242.085 153 2.544 731118846424834410 731117566352555130 639 +1 1 0.083 0.083 -200.635 1.000 0.372 119.272 C20H33NO13 [M + H]+ C20H34NO13+ BQUDPJQDCONIAM InChI=1S/C20H33NO13/c22-3-6-1-8(13(27)16(30)11(6)25)21-9-2-7(4-23)12(26)19(14(9)28)34-20-18(32)17(31)15(29)10(5-24)33-20/h1-2,8-32H,3-5H2 (2S,3R,4S,5S,6R)-2-[(1S,2R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol C1=C(C(C(C(C1NC2C=C(C(C(C2O)OC3C(C(C(C(O3)CO)O)O)O)O)CO)O)O)O)CO -6.600 122706040 METACYC:(CPD-18792);PUBCHEM:(122706040);PUBMED:(null) 2114 496.203 153 2.545 731118860001796628 731117566402886782 640 +1 1 -Infinity -Infinity -276.189 1.000 0.378 101.502 C15H14O11 [M + H3N + H]+ C15H18NO11+ OUWOVSUGDPWIBY InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24) 1-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylic acid C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O -0.600 163186938;163188470;162901900;162901901;162901902;69118083;24797519 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0170071);HMDB:(HMDB0040572);CHEBI:(169788);SUPERNATURAL:(SN0275874);FooDB:(FDB020350);PUBCHEM:(163186938 163188470 162901900 162901901 162901902 69118083 24797519);DSSTox:(DTXSID001119723);LOTUS:(Q105200506 Q105200504);PUBCHEMANNOTATIONDRUG:(null) 138297737258 388.088 154 2.564 731118861507551787 731117566449024130 641 +1 1 -Infinity -Infinity -251.772 1.000 0.999 95.996 C15H14O11 [M + H]+ C15H15O11+ OUWOVSUGDPWIBY InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24) 1-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylic acid C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O -0.600 163186938;163188470;162901900;162901901;162901902;69118083;24797519 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0170071);HMDB:(HMDB0040572);CHEBI:(169788);SUPERNATURAL:(SN0275874);FooDB:(FDB020350);PUBCHEM:(163186938 163188470 162901900 162901901 162901902 69118083 24797519);DSSTox:(DTXSID001119723);LOTUS:(Q105200506 Q105200504);PUBCHEMANNOTATIONDRUG:(null) 138297737258 371.062 154 2.567 731118858978386428 731117566495161478 642 +1 2 0.037 0.037 -549.265 0.046 0.810 33.635 C26H22FN3O6 [M + Na]+ C26H22FN3NaO6+ YNHGVYGMFAREOF InChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31) 4-[2-({6-Fluoro-2-[(3-Methoxybenzyl)carbamoyl]-4-Oxo-3,4-Dihydroquinazolin-5-Yl}oxy)ethyl]benzoic Acid COC1=CC=CC(=C1)CNC(=O)C2=NC3=C(C(=C(C=C3)F)OCCC4=CC=C(C=C4)C(=O)O)C(=O)N2 3.400 135438561 PUBCHEMANNOTATIONBIO;PUBCHEM:(135438561);PUBMED 16777282 514.138 155 2.580 731118863881527877 731117566541298826 643 +1 1 0.711 0.711 -142.097 1.000 0.639 42.920 C15H16O10 [M + H]+ C15H17O10+ LWEUFDJHDOPWFE InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24) 2,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexanedioic acid C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O -0.800 14104337;162989986;162989987;145994453 COCONUT:(CNP0262936);SUPERNATURAL:(SN0217064);PUBCHEM:(14104337 162989986 162989987 145994453) 3145730 357.082 155 2.587 731118863608898106 731117566583241870 644 +1 1 0.933 0.933 -106.932 1.000 0.003 39.034 C15H16O10 [M + Na]+ C15H16NaO10+ LWEUFDJHDOPWFE InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24) 2,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexanedioic acid C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O -0.800 14104337;162989986;162989987;145994453 COCONUT:(CNP0262936);SUPERNATURAL:(SN0217064);PUBCHEM:(14104337 162989986 162989987 145994453) 3145730 379.064 155 2.588 731118861419471392 731117566629379218 645 +1 1 0.045 0.045 -309.527 0.998 0.991 39.367 C19H15NO6S2 [M + K]+ C19H15KNO6S2+ QYUPPINXPFCSIM InChI=1S/C19H15NO6S2/c20-28(24,25)16-9-14(19(22)23)8-15(26-10-12-6-7-27-11-12)17(16)18(21)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,22,23)(H2,20,24,25) 4-Benzoyl-5-sulfamoyl-3-(3-thenyloxy)benzoic acid C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)OCC3=CSC=C3 2.500 124181 MESH:(124181);PUBCHEM:(124181);DSSTox:(DTXSID10203025);PUBMED:(null) 137438953542 455.999 155 2.588 731118889068323621 731117566700682390 646 +1 1 0.088 0.088 -253.293 1.000 0.999 82.074 C13H15NO4 [M + H]+ C13H16NO4+ XPHXXNDGPZIYJP InChI=1S/C13H15NO4/c1-3-10(13(17)18-2)14-11(12(15)16)9-7-5-4-6-8-9/h3-8,10-11,14H,1H2,2H3,(H,15,16) (2R)-2-[(1-methoxy-1-oxobut-3-en-2-yl)amino]-2-phenylacetic acid COC(=O)C(C=C)NC(C1=CC=CC=C1)C(=O)O -0.400 21149337;153741870 NORMAN:(NS00045282);PUBCHEM:(21149337 153741870);DSSTox:(DTXSID10988800) 137439215618 250.108 156 2.602 731118865596998244 731117566746819738 647 +1 1 0.998 0.998 -5.167 1.000 1.000 211.912 C9H17NO5 [M + H]+ C9H18NO5+ GHOKWGTUZJEAQD InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) Pantothenate CC(C)(CO)C(C(=O)NCCC(=O)O)O -1.100 101257666;6997253;163322206;5191579;163581050;5748353;153694116;153694117;153706517;988;6613;167945;133686971;90479988;57074123;71310749 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000210 HMDB0250782);MiMeDB:(MMDBc0000069);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5748353 988 6613);SUPERNATURAL:(SN0105946);HSDB:(79-83-4 867-81-2);MESH:(6613);FooDB:(FDB008322 FDB030151);PUBCHEM:(101257666 6997253 163322206 5191579 163581050 5748353 153694116 153694117 153706517 988 6613 167945 133686971 90479988 57074123 71310749);GNPS:(CCMSLIB00003137028);COCONUT:(CNP0153142);NORMAN:(NS00013937 NS00069968 NS00069969 NS00079867);METACYC:(PANTOTHENATE);PLANTCYC:(PANTOTHENATE);CHEBI:(46905 7916 16454 29032);KEGG:(C00864);DSSTox:(DTXSID4047173 DTXSID7047229 DTXSID901014233 DTXSID9023417);LOTUS:(Q179894 Q63390527);YMDB:(YMDB00203);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(GHOKWGTUZJEAQD-UHFFFAOYSA-N) 139577465726 220.119 157 2.617 731118864577782364 731117566813928606 648 +1 1 0.999 0.999 -8.771 1.000 1.000 150.748 C9H19NO4 [M + H]+ C9H20NO4+ SNPLKNRPJHDVJA InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) Panthenol CC(C)(CO)C(C(=O)NCCCO)O -0.900 154731314;163322579;5748487;153710400;54315096;4678;131204;141047769 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0004231 HMDB0304820);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(4678 131204);LIPIDMAPS:(LMFA08020198);SUPERNATURAL:(SN0350407);HSDB:(81-13-0);MESH:(4678 131204);FooDB:(FDB008430);PUBCHEM:(154731314 163322579 5748487 153710400 54315096 4678 131204 141047769);COCONUT:(CNP0144183);NORMAN:(NS00000985 NS00076665);METACYC:(PANTOTHENOL);CHEBI:(27373);KEGG:(C05944);DSSTox:(DTXSID3022906 DTXSID3044598);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 140382571374 206.139 158 2.632 731118856969314807 731117566868454562 649 +1 2 0.247 0.247 -205.491 0.052 0.739 26.272 C15H23N5O4 [M + H]+ C15H24N5O4+ AYGMJXUCSYBOMJ InChI=1S/C15H23N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-9,11-12,15,21-23H,3-5H2,1-2H3,(H,16,17,18) Adenosine,6N-I-pentyl CC(C)CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O 0.172 13955940;87216;46876691;57191254 PUBCHEMANNOTATIONBIO;NORMAN:(NS00053485);PUBCHEM:(13955940 87216 46876691 57191254);DSSTox:(DTXSID30874731 DTXSID40938818);PUBMED 137455992898 338.182 159 2.650 731118859410399751 731117566914591910 650 +1 1 0.190 0.190 -138.693 1.000 1.000 208.164 C10H12O5 [M + H]+ C10H13O5+ BQBQKSSTFGCRQL InChI=1S/C10H12O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-4,13H,5H2,1-2H3,(H,11,12) 2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid COC1=CC(=CC(=C1O)OC)CC(=O)O 1.000 7020612;78093 COCONUT:(CNP0236607);NORMAN:(NS00031371);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0032353);PUBCHEM:(7020612 78093);DSSTox:(DTXSID60195961) 137509470210 213.076 160 2.660 731118855404839375 731117566960729258 651 +1 1 0.314 0.314 -125.193 0.997 0.985 35.389 C16H22O10 [M + Na]+ C16H22NaO10+ ZJDOESGVOWAULF InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) Geniposidic Acid C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO -2.700 124511254;15939127;5324103;154496623;162925519;125041148;125041149;125041150;6325199;97041966;97050366;97050367;97050368;97050369;10339357;129010064;129010420;129362041;129362042;129362043;71774724;131698396;131704761;13564418;13564420;323273;443354;12087362;133612281;90470758;138107800 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0034942);TeroMol:(TKC174188 TKC174185 TKC108624 TKC174189 TKC174186 TKC121364 TKC019859 TKC174187);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(443354);LIPIDMAPS:(LMPR0102070043);SUPERNATURAL:(SN0471814);MESH:(443354);FooDB:(FDB013535);PUBCHEM:(124511254 15939127 5324103 154496623 162925519 125041148 125041149 125041150 6325199 97041966 97050366 97050367 97050368 97050369 10339357 129010064 129010420 129362041 129362042 129362043 71774724 131698396 131704761 13564418 13564420 323273 443354 12087362 133612281 90470758 138107800);COCONUT:(CNP0195240);NORMAN:(NS00097611);CHEBI:(5301);KEGG:(C11673);DSSTox:(DTXSID20422523 DTXSID40182091);LOTUS:(Q5533206 Q104202455 Q105377825 Q105377824 Q105377810);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ZJDOESGVOWAULF-UHFFFAOYSA-N) 140525175166 397.112 160 2.661 731118866234532485 731117567006866606 652 +1 1 0.276 0.276 -162.272 0.999 0.992 49.738 C18H27NO10 [M + H]+ C18H28NO10+ OBCAMZYNEBOEPP InChI=1S/C18H27NO10/c20-6-9-11(22)12(23)15(26)18(28-9)29-16-10(7-21)27-17(14(25)13(16)24)19-8-4-2-1-3-5-8/h1-5,9-26H,6-7H2 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(phenylamino)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC=C(C=C1)NC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O -2.400 163036158;163036157;16395800;102074866;40806612;40806739;3100922 COCONUT:(CNP0315877);SUPERNATURAL:(SN0260616);PUBCHEM:(163036158 163036157 16395800 102074866 40806612 40806739 3100922) 3145730 418.172 160 2.670 731118864284181073 731117567048809650 653 +1 1 0.663 0.663 -75.816 0.999 0.996 118.688 C15H27NO10 [M + H]+ C15H28NO10+ GMURXYJSTRMISD InChI=1S/C15H27NO10/c1-15(2,12(23)13(24)16-4-3-8(18)19)6-25-14-11(22)10(21)9(20)7(5-17)26-14/h7,9-12,14,17,20-23H,3-6H2,1-2H3,(H,16,24)(H,18,19) 3-(2-hydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanamido)propanoic acid CC(C)(COC1C(C(C(C(O1)CO)O)O)O)C(C(=O)NCCC(=O)O)O -2.700 101030012;14132229;3082306 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0245758);HMDB:(HMDB0033965);CHEBI:(168031);SUPERNATURAL:(SN0109900);MESH:(3082306);FooDB:(FDB012194);PUBCHEM:(101030012 14132229 3082306);DSSTox:(DTXSID201138535);PUBCHEMANNOTATIONDRUG;PUBMED 138029301870 382.172 162 2.700 731118871976534725 731117567094946998 654 +1 1 0.113 0.113 -199.967 0.991 0.947 66.126 C11H14N6O6 [M + Na]+ C11H14N6NaO6+ NGFDZYUDUSEDMU InChI=1S/C11H14N6O6/c1-14-8-7(9(20)15(2)11(14)21)16(10(13-8)17(22)23)5-6(19)12-3-4-18/h18H,3-5H2,1-2H3,(H,12,19) 2-(1,3-dimethyl-8-nitro-2,6-dioxopurin-7-yl)-N-(2-hydroxyethyl)acetamide CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)[N+](=O)[O-])CC(=O)NCCO -1.500 10064928 PUBCHEM:(10064928) 2 349.086 162 2.700 731118877026476752 731117567141084346 655 +1 1 0.998 0.998 -5.339 1.000 1.000 136.586 C9H17NO5 [M + H]+ C9H18NO5+ GHOKWGTUZJEAQD InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) Pantothenate CC(C)(CO)C(C(=O)NCCC(=O)O)O -1.100 101257666;6997253;163322206;5191579;163581050;5748353;153694116;153694117;153706517;988;6613;167945;133686971;90479988;57074123;71310749 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000210 HMDB0250782);MiMeDB:(MMDBc0000069);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5748353 988 6613);SUPERNATURAL:(SN0105946);HSDB:(79-83-4 867-81-2);MESH:(6613);FooDB:(FDB008322 FDB030151);PUBCHEM:(101257666 6997253 163322206 5191579 163581050 5748353 153694116 153694117 153706517 988 6613 167945 133686971 90479988 57074123 71310749);GNPS:(CCMSLIB00003137028);COCONUT:(CNP0153142);NORMAN:(NS00013937 NS00069968 NS00069969 NS00079867);METACYC:(PANTOTHENATE);PLANTCYC:(PANTOTHENATE);CHEBI:(46905 7916 16454 29032);KEGG:(C00864);DSSTox:(DTXSID4047173 DTXSID7047229 DTXSID901014233 DTXSID9023417);LOTUS:(Q179894 Q63390527);YMDB:(YMDB00203);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(GHOKWGTUZJEAQD-UHFFFAOYSA-N) 139577465726 220.119 162 2.705 731118865970291321 731117567187221694 656 +1 1 0.444 0.444 -245.399 1.000 0.998 145.121 C14H23NO7 [M + H]+ C14H24NO7+ XMLQEJGSKUOKGP InChI=1S/C14H23NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,4-6,15H2 2-{[2-(2-aminoethylidene)-5-hydroxycyclohex-3-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol C1C(C=CC(=CCN)C1OC2C(C(C(C(O2)CO)O)O)O)O -3.000 163006671;163006672 COCONUT:(CNP0281139);SUPERNATURAL:(SN0434240);PUBCHEM:(163006671 163006672) 3145730 318.155 164 2.730 731118865924153967 731117567233359042 657 +1 1 0.042 0.042 -498.488 1.000 1.000 112.119 C17H20N2O9 [M + H]+ C17H21N2O9+ UXNQYGATIZUCQK InChI=1S/C17H20N2O9/c1-2-17(7-3-5-8(20)6-4-7)15(26)19(16(27)18-17)13-11(23)9(21)10(22)12(28-13)14(24)25/h3-6,9-13,20-23H,2H2,1H3,(H,18,27)(H,24,25) (2S,3S,4S,5R)-6-[4-ethyl-4-(4-hydroxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid CCC1(C(=O)N(C(=O)N1)C2C(C(C(C(O2)C(=O)O)O)O)O)C3=CC=C(C=C3)O -0.700 154700008 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00117723);PUBCHEM:(154700008);PUBCHEMANNOTATIONDRUG:(null) 50593794 397.125 165 2.755 731118891605877552 731117567279496390 658 +1 1 0.779 0.779 -152.321 1.000 1.000 107.857 C9H18N2O3 [M + H]+ C9H19N2O3+ VVOPSEUXHSUTJS InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12) tert-Butyl D-glutaminate CC(C)(C)OC(=O)C(CCC(=O)N)N -0.600 15602446;5287779;7022321;3450458 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00072736);CHEBI:(191234);PUBCHEM:(15602446 5287779 7022321 3450458);DSSTox:(DTXSID50585175) 137455992866 203.140 166 2.763 731118870772769472 731117567342410954 659 +1 1 0.795 0.847 -41.184 1.000 0.106 112.311 C14H20O8 [M + H3N + H]+ C14H24NO8+ JVOQYXVFJHETKK InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2 2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O -0.792 14158111;6453057;132471663;91220702;71366986 COCONUT:(CNP0229998);HMDB:(HMDB0303789);CHEBI:(181056);SUPERNATURAL:(SN0176466);FooDB:(FDB021686);PUBCHEM:(14158111 6453057 132471663 91220702 71366986);DSSTox:(DTXSID50969991);LOTUS:(Q105135869);GNPS:(CCMSLIB00000855700 CCMSLIB00000855697);PUBMED:(null) 138247409770 334.150 166 2.766 731118892859974474 731117567459851474 661 +1 1 0.029 0.029 -193.924 0.950 1.000 133.349 C14H10FN5O4 [M + K]+ C14H10FKN5O4+ LAWBDLIPZIEMFA InChI=1S/C14H10FN5O4/c15-9-2-1-3-11(6-9)19-5-4-10(17-19)7-18-8-12(20(23)24)13(21)16-14(18)22/h1-6,8H,7H2,(H,16,21,22) 1-[[1-(3-Fluorophenyl)pyrazol-3-yl]methyl]-5-nitropyrimidine-2,4-dione C1=CC(=CC(=C1)F)N2C=CC(=N2)CN3C=C(C(=O)NC3=O)[N+](=O)[O-] 0.800 56790253 PUBCHEM:(56790253) 2 370.035 166 2.766 731118892025307963 731117567518571734 662 +1 2 -Infinity -Infinity -306.617 0.036 0.031 61.668 C17H27N2O5 [M + Na]+ C17H27N2NaO5+ HSKCJKJJBXKORH InChI=1S/C17H27N2O5/c1-14(2,3)24-13(22)18-17(12(20)21)8-10-11(9-17)16(6,7)19(23)15(10,4)5/h8-9H2,1-7H3,(H,18,22)(H,20,21) [1,1,3,3-Tetramethyl-5-(tert-butoxycarbonylamino)-5-carboxy-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-2-yloxy]radical CC1(C2=C(CC(C2)(C(=O)O)NC(=O)OC(C)(C)C)C(N1[O])(C)C)C -1.500 21860734 PUBCHEM:(21860734) 2 362.181 166 2.767 731118870391087796 731117567619235038 664 +1 2 0.380 0.380 -136.630 0.018 0.012 111.239 C15H18Cl2O5 [M + Na]+ C15H18Cl2NaO5+ RNCNRPUCVTWWKM InChI=1S/C15H18Cl2O5/c1-3-4-7-20-14(18)9-21-15(19)10(2)22-13-6-5-11(16)8-12(13)17/h5-6,8,10H,3-4,7,9H2,1-2H3 (2-butoxy-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate CCCCOC(=O)COC(=O)C(C)OC1=C(C=C(C=C1)Cl)Cl 4.486 1933660;1933661;3779285 PUBCHEM:(1933660 1933661 3779285) 2 371.041 166 2.767 731118904608220067 731117567728286950 666 +1 1 0.025 0.025 -102.058 1.000 0.992 189.711 C13H12O12 [M + H]+ C13H13O12+ XPMZKJXHPZHZEX InChI=1S/C13H12O12/c1-5(14)9(18)22-13(23-10(19)6(2)15,24-11(20)7(3)16)25-12(21)8(4)17/h1-4H3 Pyruvate carbon CC(=O)C(=O)OC(OC(=O)C(=O)C)(OC(=O)C(=O)C)OC(=O)C(=O)C -0.500 129644007 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0257009);BloodExposome:(129644007);PUBCHEM:(129644007) 20971530 361.040 166 2.767 731118916410991653 731117567833144558 668 +1 1 0.631 0.809 -36.355 1.000 1.000 272.244 C14H20O8 [M + H]+ C14H21O8+ JVOQYXVFJHETKK InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2 2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O -0.792 14158111;6453057;132471663;91220702;71366986 COCONUT:(CNP0229998);HMDB:(HMDB0303789);CHEBI:(181056);SUPERNATURAL:(SN0176466);FooDB:(FDB021686);PUBCHEM:(14158111 6453057 132471663 91220702 71366986);DSSTox:(DTXSID50969991);LOTUS:(Q105135869);GNPS:(CCMSLIB00000855700 CCMSLIB00000855697);PUBMED:(null) 138247409770 317.124 166 2.768 731118903148602246 731117567887670514 669 +1 5 0.200 0.200 -175.209 0.033 0.096 9.309 C13H21N3O3S [M + K]+ C13H21KN3O3S+ CYAUUZFONPDXKJ InChI=1S/C13H21N3O3S/c1-3-9-16(10-4-2)20(18,19)12-7-5-11(6-8-12)13(17)15-14/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) 4-(hydrazinecarbonyl)-N,N-dipropylbenzenesulfonamide CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NN 1.569 2803366 NORMAN:(NS00018499);PUBCHEM:(2803366);PUBMED 262210 338.093 166 2.768 731118922710836286 731117567938002166 670 +1 1 0.200 0.209 -131.994 1.000 0.992 43.023 C14H20O8 [M + Na]+ C14H20NaO8+ PQQITYGQJLPDFC InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2 Hydroxytyrosol Glucoside C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)O)O)O)O)O -0.800 21580224;21580225;124708093;51669115;51669116;51669117;51669118;6915839;5316821;13845930;26120852;26120857;26120859;91310549;91314015;91437810 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0167785);HMDB:(HMDB0041024);CHEBI:(167980 65791);SUPERNATURAL:(SN0292609);FooDB:(FDB020893);PUBCHEM:(21580224 21580225 124708093 51669115 51669116 51669117 51669118 6915839 5316821 13845930 26120852 26120857 26120859 91310549 91314015 91437810);DSSTox:(DTXSID501237366);LOTUS:(Q27134280 Q105213358 Q105213359 Q105213356);GNPS:(CCMSLIB00000846286);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(PQQITYGQJLPDFC-UHFFFAOYSA-N) 138297741434 339.106 166 2.768 731118868935664285 731117567984139514 671 +1 1 0.055 0.055 -220.276 1.000 0.333 301.789 C14H16O6 [M + H]+ C14H17O6+ AZOSEZQOKUDQBB InChI=1S/C14H16O6/c15-8-11(9-16)5-6-20-14(19)4-2-10-1-3-12(17)13(18)7-10/h1-5,7,15-18H,6,8-9H2 C1=CC(=C(C=C1C=CC(=O)OCC=C(CO)CO)O)O 0.778 TeroMol:(TKC018658) 8388608 281.103 166 2.768 731119010925438510 731117568076414206 672 +1 1 0.198 0.198 -171.002 1.000 0.952 12.980 C14H20O8 [M + K]+ C14H20KO8+ SIMPNXWTAVEOTO InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3 Vanilloloside COC1=C(C=CC(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O -0.831 162960041;69086659;44577222;71254851 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0032013);BloodExposome:(44577222);SUPERNATURAL:(SN0346392);FooDB:(FDB008711);PUBCHEM:(162960041 69086659 44577222 71254851);GNPS:(CCMSLIB00000851451);COCONUT:(CNP0231164);CHEBI:(68967);DSSTox:(DTXSID401317658);LOTUS:(Q105253857 Q27137319);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SIMPNXWTAVEOTO-UHFFFAOYSA-N) 138301935738 355.079 166 2.769 731118882286134019 731117568126745858 674 +1 1 0.661 0.761 -63.179 1.000 1.000 182.279 C14H20O8 [M - H2O + H]+ C14H19O7+ JVOQYXVFJHETKK InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2 2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O -0.792 14158111;6453057;132471663;91220702;71366986 COCONUT:(CNP0229998);HMDB:(HMDB0303789);CHEBI:(181056);SUPERNATURAL:(SN0176466);FooDB:(FDB021686);PUBCHEM:(14158111 6453057 132471663 91220702 71366986);DSSTox:(DTXSID50969991);LOTUS:(Q105135869);GNPS:(CCMSLIB00000855700 CCMSLIB00000855697);PUBMED:(null) 138247409770 299.113 166 2.769 731118930512241756 731117568177077510 675 +1 1 0.146 0.146 -125.226 1.000 0.333 317.490 C14H14O5 [M + H]+ C14H15O5+ GVPKNZKEEGUVAT InChI=1S/C14H14O5/c1-9(8-12(15)16)6-4-3-5-7-11-10(2)13(17)19-14(11)18/h3-7H,8H2,1-2H3,(H,15,16) 3-methyl-8-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)octa-3,5,7-trienoic acid CC1=C(C(=O)OC1=O)C=CC=CC=C(C)CC(=O)O 2.300 162932232;12304520 COCONUT:(CNP0202254);SUPERNATURAL:(SN0116525);PUBCHEM:(162932232 12304520) 3145730 263.092 166 2.769 731118911797257205 731117568227409162 676 +1 1 0.004 0.004 -425.470 1.000 1.000 96.071 C30H33NO14S [M + Na]+ C30H33NNaO14S+ AJTOOGRMXGPGRT InChI=1S/C30H33NO14S/c1-5-40-29(32)27-17-11-23(21(37-3)13-19(17)43-25(27)15-31-7-9-39-10-8-31)42-16-26-28(30(33)41-6-2)18-12-24(45-46(34,35)36)22(38-4)14-20(18)44-26/h11-14H,5-10,15-16H2,1-4H3,(H,34,35,36) Ethyl 5-[(3-ethoxycarbonyl-6-methoxy-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-2-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxylate CCOC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=C(C4=CC(=C(C=C4O3)OC)OS(=O)(=O)O)C(=O)OCC)OC)CN5CCOCC5 0.900 53392972;91930739 PUBCHEM:(53392972 91930739) 2 686.151 166 2.769 731119080131454832 731117568281935118 677 +1 5 0.075 0.075 -316.376 0.019 0.011 28.473 C26H37N3O15 [M + Na]+ C26H37N3NaO15+ PKSRVOBPBWSXJK InChI=1S/C26H37N3O15/c27-13-18(35)20(11(6-31)40-24(13)39)44-26-15(29-22(37)8-3-1-2-4-9(8)23(29)38)19(36)21(12(7-32)42-26)43-25-14(28)17(34)16(33)10(5-30)41-25/h1-4,10-21,24-26,30-36,39H,5-7,27-28H2 N-phthaloylchitosan C1=CC=C2C(=C1)C(=O)N(C2=O)C3C(C(C(OC3OC4C(OC(C(C4O)N)O)CO)CO)OC5C(C(C(C(O5)CO)O)O)N)O -6.000 129652122 MESH:(129652122);PUBCHEM:(129652122);PUBMED:(null) 70 654.210 166 2.770 731118949118174461 731117568420347162 680 +1 1 0.248 0.540 -94.790 0.980 0.776 30.460 C14H18O8 [M + Na]+ C14H18NaO8+ XEYDWXMYBFXGFT InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-4-2-1-3-7(8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17) Glochidacuminoside A C1=CC=C(C(=C1)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O -0.725 76503563;162912145;90736899;70255720;10979933;91114083;57304093 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0181095);HMDB:(HMDB0038333);CHEBI:(175024);SUPERNATURAL:(SN0428334);FooDB:(FDB017668);PUBCHEM:(76503563 162912145 90736899 70255720 10979933 91114083 57304093);LOTUS:(Q105326832 Q105326833);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XEYDWXMYBFXGFT-UHFFFAOYSA-N) 858783866 337.090 166 2.770 731118952960156947 731117568374209814 679 +1 1 0.014 0.014 -403.857 1.000 0.999 72.689 C32H31N5O6S2 [M + K]+ C32H31KN5O6S2+ HYKQZYRPZFVJMP InChI=1S/C32H31N5O6S2/c1-36(2)29(38)21-37(44(3,40)41)25-16-14-23(15-17-25)33-31(22-10-6-4-7-11-22)30-27-20-26(18-19-28(27)34-32(30)39)45(42,43)35-24-12-8-5-9-13-24/h4-20,34-35,39H,21H2,1-3H3 2-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]-N-methylsulfonylanilino]-N,N-dimethylacetamide CN(C)C(=O)CN(C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C3C=C(C=C4)S(=O)(=O)NC5=CC=CC=C5)O)S(=O)(=O)C 4.400 136455482 PUBCHEM:(136455482) 2 684.136 166 2.770 731119863820384193 731117568470678814 681 +1 1 0.024 0.024 -408.067 0.992 0.992 45.975 C22H29N3O6S [M + K]+ C22H29KN3O6S+ MAVRREDBECZBFO InChI=1S/C22H29N3O6S/c1-30-19-7-9-20(10-8-19)32(28,29)25(17-18-5-3-2-4-6-18)21(22(26)23-27)11-12-24-13-15-31-16-14-24/h2-10,21,27H,11-17H2,1H3,(H,23,26) 2-[Benzyl[(4-methoxyphenyl)sulfonyl]amino]-4-morpholinobutanehydroximic acid COC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)C(CCN3CCOCC3)C(=O)NO 1.400 10552056 PUBCHEMANNOTATIONBIO;PUBCHEM:(10552056);PUBMED 16777282 502.141 166 2.770 731118980067943831 731117568567147814 683 +1 1 0.458 0.514 -121.494 1.000 1.000 124.291 C14H18O8 [M - H2O + H]+ C14H17O7+ XEYDWXMYBFXGFT InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-4-2-1-3-7(8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17) Glochidacuminoside A C1=CC=C(C(=C1)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O -0.725 76503563;162912145;90736899;70255720;10979933;91114083;57304093 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0181095);HMDB:(HMDB0038333);CHEBI:(175024);SUPERNATURAL:(SN0428334);FooDB:(FDB017668);PUBCHEM:(76503563 162912145 90736899 70255720 10979933 91114083 57304093);LOTUS:(Q105326832 Q105326833);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XEYDWXMYBFXGFT-UHFFFAOYSA-N) 858783866 297.098 166 2.770 731119621997785069 731117568613285162 684 +1 1 -Infinity -Infinity -268.334 1.000 1.000 158.310 C11H18N8O3 [M + Na]+ C11H18N8NaO3+ YPOVEGCBUQXQII InChI=1S/C11H18N8O3/c1-21-18-6-2-3-19-9(13)15-5(4-22-10(14)20)7-11(6,19)17-8(12)16-7/h5,7H,2-4H2,1H3,(H2,13,15)(H2,14,20)(H3,12,16,17) Saxitoxin O-methyloxime CON=C1CCN2C13C(C(N=C2N)COC(=O)N)N=C(N3)N -3.300 135565611 PUBCHEM:(135565611) 2 333.138 166 2.771 731118898933326692 731117568659422510 685 +1 1 -Infinity -Infinity -410.429 1.000 0.993 33.504 C19H22O17 [M + H]+ C19H23O17+ RRTIGFOSKLXPJC InChI=1S/C19H22O17/c20-4-17(5-34-8-21,6-35-9-22)14(18(15(30)31,1-11(24)25)2-12(26)27)19(16(32)33,3-13(28)29)7-36-10-23/h4,8-10,14H,1-3,5-7H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33) 2-(Carboxymethyl)-3-(2-formyl-1,3-diformyloxypropan-2-yl)-4-(formyloxymethyl)pentane-1,2,4,5-tetracarboxylic acid C(C(=O)O)C(CC(=O)O)(C(C(CC(=O)O)(COC=O)C(=O)O)C(COC=O)(COC=O)C=O)C(=O)O -3.300 88917898 PUBCHEM:(88917898) 2 523.093 166 2.771 731119149643655389 731117568751697206 687 +1 1 -Infinity -Infinity -148.780 1.000 1.000 83.516 C11H12O14 [M + H]+ C11H13O14+ YWTQOMBWKQKNBP InChI=1S/C11H12O14/c12-2(24-10(22)6(16)4(14)8(18)19)1-3(13)25-11(23)7(17)5(15)9(20)21/h4-7,14-17H,1H2,(H,18,19)(H,20,21) 4-[3-(3-Carboxy-2,3-dihydroxypropanoyl)oxy-3-oxopropanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid C(C(=O)OC(=O)C(C(C(=O)O)O)O)C(=O)OC(=O)C(C(C(=O)O)O)O -3.600 88421195 PUBCHEM:(88421195) 2 369.030 166 2.771 731119638577868924 731117568705559858 686 +1 1 0.077 0.077 -69.388 1.000 0.500 138.034 C12H12O4 [M + H]+ C12H13O4+ FORGDFXOZRGJFN InChI=1S/C12H12O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H,(H,13,14)(H,15,16) (2E,4E,6E,8E,10E)-dodeca-2,4,6,8,10-pentaenedioic acid C(=CC=CC=CC(=O)O)C=CC=CC(=O)O 2.100 85961028;121009197 PUBCHEM:(85961028 121009197) 2 221.081 166 2.771 731118903714833297 731117568793640250 688 +1 3 0.069 0.069 -358.729 0.011 0.216 18.251 C25H42O17 [M + K]+ C25H42KO17+ WHIYEEOTOKLQHR InChI=1S/C25H42O17/c1-2-10(5-3-4-6-14(28)29)39-25-22(19(34)16(31)12(7-26)40-25)42-24-21(36)18(33)17(32)13(41-24)9-38-23-20(35)15(30)11(27)8-37-23/h2,10-13,15-27,30-36H,1,3-9H2,(H,28,29) Ilicifolioside C C=CC(CCCCC(=O)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O -4.500 85404141;162945964;11114751 COCONUT:(CNP0216461);SUPERNATURAL:(SN0410337);PUBCHEM:(85404141 162945964 11114751);LOTUS:(Q105305361) 271581186 653.206 166 2.771 731119034937829044 731117568839777598 689 +1 1 0.051 0.051 -112.494 0.992 0.333 110.623 C12H10O3 [M + H]+ C12H11O3+ WBPHCLSNRLPSPK InChI=1S/C12H10O3/c1-6-7(2)12(15)10-8(11(6)14)4-3-5-9(10)13/h3-5,13H,1-2H3 5-hydroxy-2,3-dimethyl-1,4-dihydronaphthalene-1,4-dione CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C 1.959 10821969 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0172765);HMDB:(HMDB0034663);CHEBI:(173556);SUPERNATURAL:(SN0405916);FooDB:(FDB013187);PUBCHEM:(10821969);DSSTox:(DTXSID001272658);LOTUS:(Q105300891);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 203.071 166 2.772 731118909180011477 731117568881720642 690 +1 1 0.628 0.628 -258.257 0.960 0.521 31.907 C28H43NO16 [M + H]+ C28H44NO16+ WZBYNFYTCUIDDC InChI=1S/C28H43NO16/c1-3-13-4-6-14(7-5-13)12-41-29-8-15(33)24(40-2)25(16(34)9-30)44-28-23(39)21(37)26(18(11-32)43-28)45-27-22(38)20(36)19(35)17(10-31)42-27/h3-8,15-28,30-39H,1,9-12H2,2H3 2-[6-[6-[(4-Ethenylphenyl)methoxyimino]-1,2,5-trihydroxy-4-methoxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol COC(C(C=NOCC1=CC=C(C=C1)C=C)O)C(C(CO)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O -3.800 143929104 PUBCHEM:(143929104) 2 650.266 166 2.773 731119042898618070 731117568961412426 692 +1 2 0.069 0.069 -247.184 0.403 0.267 96.845 C18H13NO5 [M + K]+ C18H13KNO5+ GKOMWDNIMJHCDB InChI=1S/C18H13NO5/c20-7-13-11(2-4-16-18(13)24-9-22-16)14-5-12-10(6-19-14)1-3-15-17(12)23-8-21-15/h1-6,20H,7-9H2 Decumbenine B C1OC2=C(O1)C3=CC(=NC=C3C=C2)C4=C(C5=C(C=C4)OCO5)CO 2.500 11012728 COCONUT:(CNP0323559);SUPERNATURAL:(SN0108191);PUBCHEM:(11012728);DSSTox:(DTXSID501166636);LOTUS:(Q104667408);KNAPSACK:(GKOMWDNIMJHCDB-UHFFFAOYSA-N) 137710534674 362.043 166 2.773 731118966637782325 731117568999161166 693 +1 1 0.048 0.048 -280.755 1.000 1.000 58.497 C20H25NO4 [M + H]+ C20H26NO4+ JUBFMDCZWSAWPM InChI=1S/C20H25NO4/c1-21(10-8-15-4-6-17(22-2)19(12-15)23-3)11-9-16-5-7-18-20(13-16)25-14-24-18/h4-7,12-13H,8-11,14H2,1-3H3 2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine CN(CCC1=CC2=C(C=C1)OCO2)CCC3=CC(=C(C=C3)OC)OC 3.900 44574782 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44574782);PUBMED:(null) 16777282 344.186 167 2.791 731118908148212682 731117569053687122 694 +1 1 0.293 0.293 -136.649 0.999 0.814 20.137 C12H20O8 [M + Na]+ C12H20NaO8+ BFCZPWYLRHFBNO InChI=1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3 4,4-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-one CC1(COC(=O)C1OC2C(C(C(C(O2)CO)O)O)O)C -1.100 14701560;57509446 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0339045);HMDB:(HMDB0041269);CHEBI:(181832 168720);SUPERNATURAL:(SN0023818);FooDB:(FDB021181);PUBCHEM:(14701560 57509446);GNPS:(CCMSLIB00000850317);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 590352490 315.106 168 2.807 731119047168419580 731117569099824470 695 +1 1 0.733 0.733 -128.794 1.000 0.989 128.085 C14H21NO8 [M + H]+ C14H22NO8+ CPHDSWWVNMPHGE InChI=1S/C14H21NO8/c15-4-8(18)6-1-2-7(17)9(3-6)22-14-13(21)12(20)11(19)10(5-16)23-14/h1-3,8,10-14,16-21H,4-5,15H2 (2R,3R,4S,5S,6R)-2-[5-(2-amino-1-hydroxyethyl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC(=C(C=C1C(CN)O)OC2C(C(C(C(O2)CO)O)O)O)O -2.314 53733114 PUBCHEM:(53733114) 2 332.135 169 2.809 731118911461712874 731117569154350426 696 +1 1 0.346 0.346 -111.111 1.000 0.493 117.846 C14H18O9 [M + H3N + H]+ C14H22NO9+ GFKQVLKFPJGJEP InChI=1S/C14H18O9/c1-5(16)10-7(18)2-6(17)3-8(10)22-14-13(21)12(20)11(19)9(4-15)23-14/h2-3,9,11-15,17-21H,4H2,1H3 1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)O -1.387 14655246;14655247;124869947;124869948;51063285;162884027;10042250;44571494;179470;71359096 COCONUT:(CNP0150248);SUPERNATURAL:(SN0104259);PUBCHEM:(14655246 14655247 124869947 124869948 51063285 162884027 10042250 44571494 179470 71359096);DSSTox:(DTXSID50948963);LOTUS:(Q105007599 Q82926788 Q105007598);PUBMED:(null) 137710534722 348.130 169 2.815 731118907229660078 731117569200487774 697 +1 1 0.063 0.063 -292.052 0.997 0.932 32.652 C14H27NO8 [M + H]+ C14H28NO8+ CUEHNLMLFJFMER InChI=1S/C14H27NO8/c1-7(2)15(8(3)4)5-10(17)23-6-9(16)11(18)12(19)13(20)14(21)22/h7-9,11-13,16,18-20H,5-6H2,1-4H3,(H,21,22) 6-[2-[Di(propan-2-yl)amino]acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid CC(C)N(CC(=O)OCC(C(C(C(C(=O)O)O)O)O)O)C(C)C -3.400 124929243;124929244;124389611;92176608;9356;83181 NORMAN:(NS00039842 NS00086101);PUBCHEM:(124929243 124929244 124389611 92176608 9356 83181);DSSTox:(DTXSID00240080 DTXSID60927224) 137439215618 338.182 169 2.817 731118913026188302 731117569242430818 698 +1 1 0.143 0.244 -135.921 0.999 0.982 19.867 C14H18O9 [M + Na]+ C14H18NaO9+ YROOZUQRTLHXIO InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxy-3-methoxybenzoate COC1=C(C=CC(=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O)O -0.700 50906158;14132343;14132344;162890575;142450804 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0157496);HMDB:(HMDB0302470);METACYC:(CPD-15006);PLANTCYC:(CPD-15006);CHEBI:(71512);SUPERNATURAL:(SN0458404);KEGG:(C20470);FooDB:(FDB004689);PUBCHEM:(50906158 14132343 14132344 162890575 142450804);LOTUS:(Q105352938 Q27139670);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858917226 353.085 169 2.821 731118913047159834 731117569280179558 699 +1 1 0.129 0.129 -92.268 0.999 0.052 113.675 C16H14N2O4 [M + H]+ C16H15N2O4+ UESAENCZKYPZAF InChI=1S/C16H14N2O4/c17-13-4-3-12(19)7-10(13)1-6-16(20)18-11-2-5-14-15(8-11)22-9-21-14/h1-8,19H,9,17H2,(H,18,20) (E)-3-(2-amino-5-hydroxyphenyl)-N-(1,3-benzodioxol-5-yl)prop-2-enamide C1OC2=C(O1)C=C(C=C2)NC(=O)C=CC3=C(C=CC(=C3)O)N 2.000 22034772;69662850 PUBCHEM:(22034772 69662850) 2 299.103 170 2.826 731118987382810075 731117569364065646 701 +1 2 0.129 0.129 -251.268 0.415 0.486 49.486 C21H27NO12 [M - H2O + H]+ C21H26NO11+ YYKCLFGAJHYGRF InChI=1S/C21H27NO12/c23-6-11-13(25)15(27)17(29)20(31-11)33-18-16(28)14(26)12(7-24)32-21(18)34-19(30)9-5-22-10-4-2-1-3-8(9)10/h1-5,11-18,20-21,23-30H,6-7H2/p-1 [4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-indol-3-ylidenemethanolate C1=CC=C2C(=C1)C(=C([O-])OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)C=N2 -2.389 162795358;162795360 COCONUT:(CNP0009569);SUPERNATURAL:(SN0198807);PUBCHEM:(162795358 162795360) 3145730 468.151 170 2.837 731118935046284409 731117569406008690 702 +1 1 0.123 0.123 -142.777 0.999 0.817 52.516 C15H13NO5 [M + H]+ C15H14NO5+ OMOVLAYIAWMKKB InChI=1S/C15H13NO5/c1-21-15(20)10-7-6-9(17)8-12(10)16-14(19)11-4-2-3-5-13(11)18/h2-8,17-18H,1H3,(H,16,19) methyl 4-hydroxy-2-(2-hydroxybenzamido)benzoate COC(=O)C1=C(C=C(C=C1)O)NC(=O)C2=CC=CC=C2O 3.000 179712 COCONUT:(CNP0244454);SUPERNATURAL:(SN0269596);PUBCHEM:(179712);DSSTox:(DTXSID50239368) 137442099202 288.088 170 2.839 731118921293161520 731117569447951734 703 +1 3 0.104 0.104 -268.784 0.061 0.314 58.919 C21H27NO12 [M - H4O2 + H]+ C21H24NO10+ YYKCLFGAJHYGRF InChI=1S/C21H27NO12/c23-6-11-13(25)15(27)17(29)20(31-11)33-18-16(28)14(26)12(7-24)32-21(18)34-19(30)9-5-22-10-4-2-1-3-8(9)10/h1-5,11-18,20-21,23-30H,6-7H2/p-1 [4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-indol-3-ylidenemethanolate C1=CC=C2C(=C1)C(=C([O-])OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)C=N2 -2.389 162795358;162795360 COCONUT:(CNP0009569);SUPERNATURAL:(SN0198807);PUBCHEM:(162795358 162795360) 3145730 450.140 170 2.841 731118944743515344 731117569489894778 704 +1 1 0.097 0.097 -216.001 1.000 1.000 98.343 C16H12N2O5 [M + H]+ C16H13N2O5+ VGZJCPODYDTPMO InChI=1S/C16H12N2O5/c1-8(19)17-11-6-9(2-4-13(11)20)15-18-12-7-10(16(21)22)3-5-14(12)23-15/h2-7,20H,1H3,(H,17,19)(H,21,22) Nocarbenzoxazole A CC(=O)NC1=C(C=CC(=C1)C2=NC3=C(O2)C=CC(=C3)C(=O)O)O 1.800 137133298 COCONUT:(CNP0352076);SUPERNATURAL:(SN0390088);PUBCHEM:(137133298);LOTUS:(Q104199389);PUBMED:(null) 271581250 313.083 171 2.849 731118996157294064 731117569531837822 705 +1 1 0.466 0.684 -154.127 1.000 1.000 140.620 C11H12N2O3 [M + H]+ C11H13N2O3+ LDCYZAJDBXYCGN InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) Tript-Oh C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N 0.297 17908938;9837352;6971044;6971055;51035561;51035562;51035563;51038745;154353054;163735385;129673955;102059443;102425194;162642040;156768731;145843760;25243949;88162458;88162818;71749398;11127860;10878729;144;199528;439280;450587;133688562;11770016;18728408 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000472);MiMeDB:(MMDBc0031941 MMDBc0047911);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(144 439280);SUPERNATURAL:(SN0202274);HSDB:(56-69-9);MESH:(144 439280);FooDB:(FDB006231);PUBCHEM:(17908938 9837352 6971044 6971055 51035561 51035562 51035563 51038745 154353054 163735385 129673955 102059443 102425194 162642040 156768731 145843760 25243949 88162458 88162818 71749398 11127860 10878729 144 199528 439280 450587 133688562 11770016 18728408);GNPS:(CCMSLIB00000578036 CCMSLIB00000085728);COCONUT:(CNP0403850);NORMAN:(NS00002848 NS00093559);METACYC:(5-HYDROXY-TRYPTOPHAN);PLANTCYC:(5-HYDROXY-TRYPTOPHAN);CHEBI:(43186 17780 28171 58266);KEGG:(C01017 C00643);DSSTox:(DTXSID1025437 DTXSID20639876 DTXSID40195863 DTXSID50859863 DTXSID80857852);LOTUS:(Q27103541 Q238544);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LDCYZAJDBXYCGN-UHFFFAOYSA-N) 139443182462 221.093 171 2.850 731118935201473672 731117569573780866 706 +1 1 0.026 0.026 -300.053 0.540 0.331 98.375 C17H27NO10 [M + H]+ C17H28NO10+ OKHARYNDGAQLCW InChI=1S/C17H27NO10/c1-3-17(25,9(2)20)16(24)27-8-11-12(21)13(22)14(23)15(28-11)26-5-4-10(6-18)7-19/h4,9,11-15,19-23,25H,3,5,7-8H2,1-2H3 Microtropin D CCC(C(C)O)(C(=O)OCC1C(C(C(C(O1)OCC=C(CO)C#N)O)O)O)O -3.000 102419303;102448007;162932510;162932511 COCONUT:(CNP0202520);TeroMol:(TKC018626);SUPERNATURAL:(SN0267784);PUBCHEM:(102419303 102448007 162932510 162932511) 11534338 406.172 172 2.865 731119001773467148 731117569653472650 708 +1 1 0.766 0.829 -63.879 1.000 0.999 88.261 C15H20O10 [M + H]+ C15H21O10+ CIYLTHWUJCCASO InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3 Syringic Acid Beta-Glucopyranosyl Ester COC1=CC(=CC(=C1O)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O -0.800 163186317;14132345;14132346;162869257 COCONUT:(CNP0133466);TeroMol:(TKC072907);SUPERNATURAL:(SN0046991);MESH:(14132346);PUBCHEM:(163186317 14132345 14132346 162869257);LOTUS:(Q114780246 Q104960668 Q104960663);PUBMED:(null);KNAPSACK:(CIYLTHWUJCCASO-UHFFFAOYSA-N) 279969878 361.114 172 2.866 731118947515950318 731117569699609998 709 +1 1 -Infinity -Infinity -503.142 0.636 0.695 28.397 C12H18AsN3O7 [M + Na]+ C12H18AsN3NaO7+ CIXDZVBRJPOHQS InChI=1S/C12H18AsN3O7/c14-6-2-1-3-10(12(17)18)15-9-5-4-8(13(19,20)21)7-11(9)16(22)23/h4-5,7,10,15H,1-3,6,14H2,(H,17,18)(H2,19,20,21) alpha-(4-Arsono-2-nitrophenyl)-L-lysine C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])NC(CCCCN)C(=O)O 0.136 124739 MESH:(124739);PUBCHEM:(124739);DSSTox:(DTXSID90999757);PUBMED 137438953542 414.025 172 2.866 731118929589494854 731117569741553042 710 +1 1 0.658 0.790 -49.489 1.000 0.489 117.445 C15H20O10 [M + H3N + H]+ C15H24NO10+ CIYLTHWUJCCASO InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3 Syringic Acid Beta-Glucopyranosyl Ester COC1=CC(=CC(=C1O)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O -0.800 163186317;14132345;14132346;162869257 COCONUT:(CNP0133466);TeroMol:(TKC072907);SUPERNATURAL:(SN0046991);MESH:(14132346);PUBCHEM:(163186317 14132345 14132346 162869257);LOTUS:(Q114780246 Q104960668 Q104960663);PUBMED:(null);KNAPSACK:(CIYLTHWUJCCASO-UHFFFAOYSA-N) 279969878 378.140 172 2.868 731118933620221033 731117569787690390 711 +1 1 0.655 0.683 -91.378 1.000 0.948 32.658 C15H20O10 [M + Na]+ C15H20NaO10+ CIYLTHWUJCCASO InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3 Syringic Acid Beta-Glucopyranosyl Ester COC1=CC(=CC(=C1O)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O -0.800 163186317;14132345;14132346;162869257 COCONUT:(CNP0133466);TeroMol:(TKC072907);SUPERNATURAL:(SN0046991);MESH:(14132346);PUBCHEM:(163186317 14132345 14132346 162869257);LOTUS:(Q114780246 Q104960668 Q104960663);PUBMED:(null);KNAPSACK:(CIYLTHWUJCCASO-UHFFFAOYSA-N) 279969878 383.096 172 2.868 731118937432843415 731117569829633434 712 +1 1 0.917 0.917 -104.795 1.000 1.000 75.846 C12H17NO2 [M + H]+ C12H18NO2+ XTFQIRIHLGODFV InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/p+1 3-phenyl-2-(trimethylazaniumyl)propanoate C[N+](C)(C)C(CC1=CC=CC=C1)C(=O)O 1.900 16745393;16745394;25837691;25837692;25837694;25837695 COCONUT:(CNP0126665);HMDB:(HMDB0240552);CHEBI:(125805 90138 125833);SUPERNATURAL:(SN0439477);FooDB:(FDB093746);PUBCHEM:(16745393 16745394 25837691 25837692 25837694 25837695);LOTUS:(Q27162347);PUBMED:(null) 808452202 208.134 173 2.880 731118935432160403 731117569968045478 715 +1 1 0.058 0.135 -178.445 0.994 0.975 67.788 C12H17NO2 [M + Na]+ C12H17NNaO2+ AMFQVMBTZNGVDU InChI=1S/C12H17NO2/c1-10(12(14)15-2)8-13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3 Methyl 3-(benzylamino)-2-methylpropanoate CC(CNCC1=CC=CC=C1)C(=O)OC 1.700 4135586;6933016;6933017;7020994;7020995;97781 NORMAN:(NS00049257);PUBCHEM:(4135586 6933016 6933017 7020994 7020995 97781);DSSTox:(DTXSID701233691) 137439215618 230.116 173 2.882 731118967837353279 731117570014182826 716 +1 1 0.026 0.026 -160.470 0.902 0.796 37.428 C11H9Cl2NO4 [M + H]+ C11H10Cl2NO4+ GAJJYUVLGRKLHS InChI=1S/C11H9Cl2NO4/c1-6(15)10(11(16)17)14-18-5-7-8(12)3-2-4-9(7)13/h2-4H,5H2,1H3,(H,16,17) (2Z)-2-[(2,6-dichlorophenyl)methoxyimino]-3-oxobutanoic acid CC(=O)C(=NOCC1=C(C=CC=C1Cl)Cl)C(=O)O 3.400 53827873;21249067;21249068;88627824 PUBCHEM:(53827873 21249067 21249068 88627824) 2 289.999 173 2.889 731118975684896106 731117570093874610 718 +1 1 0.086 0.086 -198.088 1.000 1.000 101.641 C18H16N2O4 [M + H]+ C18H17N2O4+ ZNRFBLWRWQGBQX InChI=1S/C18H16N2O4/c21-11-19-17(9-13-1-5-15(23)6-2-13)18(20-12-22)10-14-3-7-16(24)8-4-14/h1-12,23-24H,(H,19,21)(H,20,22) N,N'-((1Z,3Z)-1,4-Bis(4-Hydroxyphenyl)Buta-1,3-Diene-2,3-Diyl)Diformamide C1=CC(=CC=C1C=C(C(=CC2=CC=C(C=C2)O)NC=O)NC=O)O 2.100 76391951;56671850;117736075 COCONUT:(CNP0184593);CHEBI:(68206);SUPERNATURAL:(SN0475370);PUBCHEM:(76391951 56671850 117736075);LOTUS:(Q27136699);PUBMED 271581282 325.119 174 2.906 731118950628123912 731117570131623350 719 +1 1 0.344 0.531 -213.613 1.000 1.000 76.951 C17H17NO5 [M + H]+ C17H18NO5+ MCRMUCXATQAAMN InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21) 2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid C1=CC=C(C=C1)COC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O 2.581 6925693;6931431;712438;736160;18322488;10568615;98199 COCONUT:(CNP0338028);NORMAN:(NS00044454);BloodExposome:(712438);SUPERNATURAL:(SN0222038);MESH:(98199 712438);PUBCHEM:(6925693 6931431 712438 736160 18322488 10568615 98199);DSSTox:(DTXSID00971564 DTXSID301313627 DTXSID30742527);PUBMED:(null) 137446555718 316.119 174 2.908 731118977320674689 731117570173566394 720 +1 1 0.060 0.060 -194.800 1.000 0.993 73.060 C11H15NO7S [M + H]+ C11H16NO7S+ SOYSAYIMGGHVFM InChI=1S/C11H15NO7S/c1-2-20(16,17)8-7-18-6-5-11(15)19-12-9(13)3-4-10(12)14/h2H,1,3-8H2 (2,5-Dioxopyrrolidin-1-yl) 3-(2-ethenylsulfonylethoxy)propanoate C=CS(=O)(=O)CCOCCC(=O)ON1C(=O)CCC1=O -1.100 89992809 PUBCHEM:(89992809) 2 306.065 175 2.909 731118940062672047 731117570211315134 721 +1 1 0.276 0.276 -127.997 1.000 1.000 177.884 C11H14O6 [M + H]+ C11H15O6+ NHUYEAZIRXDYBS InChI=1S/C11H14O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,10,12,14-15H,5H2,1-2H3 1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one COC1=CC(=CC(=C1O)OC)C(C(=O)CO)O -0.100 163006111;163006112 COCONUT:(CNP0280479);SUPERNATURAL:(SN0245967);PUBCHEM:(163006111 163006112);LOTUS:(Q111734594);KNAPSACK:(NHUYEAZIRXDYBS-UHFFFAOYSA-N) 271581202 243.087 175 2.915 731118944353445059 731117570253258178 722 +1 1 0.064 0.064 -460.680 1.000 0.994 26.899 C20H26N2O6 [M + Na]+ C20H26N2NaO6+ INALEDQGCXKFTO InChI=1S/C20H26N2O6/c1-4-26-15-8-7-13(10-16(15)25-3)18-17(12(2)21-20(24)22-18)19(23)28-11-14-6-5-9-27-14/h7-8,10,14,18H,4-6,9,11H2,1-3H3,(H2,21,22,24) [(2R)-oxolan-2-yl]methyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CCOC1=C(C=C(C=C1)C2C(=C(NC(=O)N2)C)C(=O)OCC3CCCO3)OC 1.700 1036191;1036192;1036193;1036194;2854993 SUPERNATURAL:(SN0149952);PUBCHEM:(1036191 1036192 1036193 1036194 2854993);PUBMED 1048642 413.169 176 2.941 731118945280386275 731117570295201222 723 +1 1 0.011 0.012 -87.653 1.000 0.986 43.316 C10H9N4O2 [M + H]+ C10H10N4O2+ OAZMOXIMRQPIKH InChI=1S/C10H9N4O2/c1-12-10-9(6-11)13(15)7-4-2-3-5-8(7)14(10)16/h2-6,11H,1H3 CN=C1C(=[N+](C2=CC=CC=C2N1[O])[O-])C=N -0.700 136694551 PUBCHEM:(136694551) 2 218.079 177 2.945 731118954952451358 731117570332949962 724 +1 1 -Infinity -Infinity -226.589 1.000 0.838 10.549 C15H14O11 [M + Na]+ C15H14NaO11+ OUWOVSUGDPWIBY InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24) 1-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylic acid C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O -0.600 163186938;163188470;162901900;162901901;162901902;69118083;24797519 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0170071);HMDB:(HMDB0040572);CHEBI:(169788);SUPERNATURAL:(SN0275874);FooDB:(FDB020350);PUBCHEM:(163186938 163188470 162901900 162901901 162901902 69118083 24797519);DSSTox:(DTXSID001119723);LOTUS:(Q105200506 Q105200504);PUBCHEMANNOTATIONDRUG:(null) 138297737258 393.044 177 2.947 731118968978203973 731117570374893006 725 +1 2 0.102 0.125 -318.202 0.136 1.000 137.968 C20H14FN3O3S2 [M + K]+ C20H14FKN3O3S2+ XTOVOCNPKMKKHW InChI=1S/C20H14FN3O3S2/c1-26-16-4-2-3-11-9-14(18(25)27-17(11)16)15-10-29-20(23-15)24-19(28)22-13-7-5-12(21)6-8-13/h2-10H,1H3,(H2,22,23,24,28) 1-(4-(8-Methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)-3-(4-fluorophenyl)thiourea (f7) COC1=CC=CC2=C1OC(=O)C(=C2)C3=CSC(=N3)NC(=S)NC4=CC=C(C=C4)F 4.200 91937714 PUBCHEMANNOTATIONBIO;PUBCHEM:(91937714) 16777218 466.007 178 2.959 731118971796776287 731117570412641746 726 +1 1 -Infinity -Infinity -240.115 1.000 0.343 160.003 C15H14O11 [M + H3N + H]+ C15H18NO11+ OUWOVSUGDPWIBY InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24) 1-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylic acid C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O -0.600 163186938;163188470;162901900;162901901;162901902;69118083;24797519 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0170071);HMDB:(HMDB0040572);CHEBI:(169788);SUPERNATURAL:(SN0275874);FooDB:(FDB020350);PUBCHEM:(163186938 163188470 162901900 162901901 162901902 69118083 24797519);DSSTox:(DTXSID001119723);LOTUS:(Q105200506 Q105200504);PUBCHEMANNOTATIONDRUG:(null) 138297737258 388.088 178 2.960 731118971624809809 731117570454584790 727 +1 1 0.058 0.058 -252.729 1.000 1.000 88.346 C16H16N2O5 [M + H]+ C16H17N2O5+ NLFOHNAFILVHGM InChI=1S/C16H16N2O5/c17-14(16(19)20)9-11-5-7-13(8-6-11)23-10-12-3-1-2-4-15(12)18(21)22/h1-8,14H,9-10,17H2,(H,19,20) 2-Amino-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid C1=CC=C(C(=C1)COC2=CC=C(C=C2)CC(C(=O)O)N)[N+](=O)[O-] -0.100 102188683;68217187;153456115;11989621 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(102188683 68217187 153456115 11989621) 16777218 317.114 178 2.961 731118961533314345 731117570496527834 728 +1 1 -Infinity -Infinity -581.179 1.000 1.000 60.102 C25H29N3O18S3 [M + K]+ C25H29KN3O18S3+ QULNZXPTKFLKNY InChI=1S/C25H29N3O18S3/c1-42-17(9-12-6-7-15(45-48(36,37)38)16(8-12)46-49(39,40)41)22(34)44-10-13-11-47-24-25(43-2,23(35)28(24)19(13)21(32)33)27-18(29)5-3-4-14(26)20(30)31/h6-9,14,24H,3-5,10-11,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38)(H,39,40,41) 7-[(5-amino-5-carboxy-1-hydroxypentylidene)amino]-3-[({3-[3,4-bis(sulfooxy)phenyl]-2-methoxyprop-2-enoyl}oxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid COC(=CC1=CC(=C(C=C1)OS(=O)(=O)O)OS(=O)(=O)O)C(=O)OCC2=C(N3C(C(C3=O)(NC(=O)CCCC(C(=O)O)N)OC)SC2)C(=O)O -1.970 163055959;163055960 COCONUT:(CNP0341908);SUPERNATURAL:(SN0315509);PUBCHEM:(163055959 163055960) 3145730 794.027 178 2.963 731120106469260427 731117570538470878 729 +1 1 -Infinity -Infinity -253.223 0.993 0.333 99.578 C15H14O11 [M - H2O + H]+ C15H13O10+ OUWOVSUGDPWIBY InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24) 1-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylic acid C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O -0.600 163186938;163188470;162901900;162901901;162901902;69118083;24797519 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0170071);HMDB:(HMDB0040572);CHEBI:(169788);SUPERNATURAL:(SN0275874);FooDB:(FDB020350);PUBCHEM:(163186938 163188470 162901900 162901901 162901902 69118083 24797519);DSSTox:(DTXSID001119723);LOTUS:(Q105200506 Q105200504);PUBCHEMANNOTATIONDRUG:(null) 138297737258 353.051 178 2.965 731118985361155532 731117570618162662 731 +1 1 -Infinity -Infinity -276.160 1.000 1.000 108.359 C33H27N9O9S2 [M + H]+ C33H28N9O9S2+ DHTZJXQLSJCXGW InChI=1S/C33H27N9O9S2/c1-19-29(32(44)41(39-19)25-11-15-27(16-12-25)52(46,47)48)37-35-23-5-3-21(4-6-23)31(43)34-22-7-9-24(10-8-22)36-38-30-20(2)40-42(33(30)45)26-13-17-28(18-14-26)53(49,50)51/h3-18,29-30H,1-2H3,(H,34,43)(H,46,47,48)(H,49,50,51) Benzenesulfonic acid, 4-(4-((4-((4-((4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl)azo)benzoyl)amino)phenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C)C6=CC=C(C=C6)S(=O)(=O)O 3.000 171537 NORMAN:(NS00055211 NS00090800);PUBCHEM:(171537);DSSTox:(DTXSID60886201 DTXSID80993628) 137439215618 758.142 178 2.965 731119230459505132 731117570660105706 732 +1 1 -Infinity -Infinity -235.545 0.997 0.500 166.607 C15H14O11 [M + H]+ C15H15O11+ OUWOVSUGDPWIBY InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24) 1-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylic acid C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O -0.600 163186938;163188470;162901900;162901901;162901902;69118083;24797519 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0170071);HMDB:(HMDB0040572);CHEBI:(169788);SUPERNATURAL:(SN0275874);FooDB:(FDB020350);PUBCHEM:(163186938 163188470 162901900 162901901 162901902 69118083 24797519);DSSTox:(DTXSID001119723);LOTUS:(Q105200506 Q105200504);PUBCHEMANNOTATIONDRUG:(null) 138297737258 371.061 178 2.966 731119044718946019 731117570702048750 733 +1 1 0.162 0.162 -204.583 1.000 0.969 89.465 C18H17N3O3 [M + H]+ C18H18N3O3+ RVBCZKULBWPCRX InChI=1S/C18H17N3O3/c1-2-21-14-8-4-3-7-13(14)16(22)15(18(21)24)17(23)20-11-12-6-5-9-19-10-12/h3-10,22H,2,11H2,1H3,(H,20,23) 1-ethyl-2-hydroxy-4-oxo-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CN=CC=C3)O 2.300 54690425 CHEBI:(121086);PUBCHEM:(54690425);PUBMED:(null) 98 324.135 178 2.967 731119234137909753 731117570743991794 734 +1 1 0.059 0.059 -580.790 0.966 0.999 55.748 C22H29NO9 [M + Na]+ C22H29NNaO9+ HLGSHDLKGYMREZ InChI=1S/C22H29NO9/c1-11-7-8-12(2)17(9-11)31-22-19(23-13(3)24)21(30-16(6)27)20(29-15(5)26)18(32-22)10-28-14(4)25/h7-9,18-22H,10H2,1-6H3,(H,23,24) [3,4-bis(acetyloxy)-6-(2,5-dimethylphenoxy)-5-acetamidooxan-2-yl]methyl acetate CC1=CC(=C(C=C1)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C 1.700 42580350;42580351;42580352;42580353;124759665;124759666;124759667;124759668;9538844;163074495;51471385;51471386;51471387;51471388;3735610 COCONUT:(CNP0372961);SUPERNATURAL:(SN0128764);PUBCHEM:(42580350 42580351 42580352 42580353 124759665 124759666 124759667 124759668 9538844 163074495 51471385 51471386 51471387 51471388 3735610);DSSTox:(DTXSID60429470) 137442099202 474.174 178 2.968 731119049345263378 731117570781740534 735 +1 1 0.324 0.324 -175.952 1.000 1.000 227.788 C15H25NO9 [M + H]+ C15H26NO9+ HIBWPEWZVQKKAR InChI=1S/C15H25NO9/c1-2-7-11(20)13(22)14(9(5-18)23-7)25-15-6(3-16)10(19)12(21)8(4-17)24-15/h6-15,17-22H,2,4-5H2,1H3 2-[6-Ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carbonitrile CCC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)C#N)O)O -2.400 143276673 PUBCHEM:(143276673) 2 364.161 178 2.969 731119005967771159 731117570823683578 736 +1 1 0.137 0.145 -283.537 0.990 0.492 124.665 C18H17N3O4 [M + H]+ C18H18N3O4+ PRSRIKMLBQIDDK InChI=1S/C18H17N3O4/c1-25-15-9-5-4-8-13(15)19-16(22)10-14-18(24)20-12-7-3-2-6-11(12)17(23)21-14/h2-9,14H,10H2,1H3,(H,19,22)(H,20,24)(H,21,23) 2-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxyphenyl)acetamide COC1=CC=CC=C1NC(=O)CC2C(=O)NC3=CC=CC=C3C(=O)N2 1.000 51836525;39377517;45598872 COCONUT:(CNP0184352);SUPERNATURAL:(SN0293437);PUBCHEM:(51836525 39377517 45598872) 3145730 340.130 178 2.972 731119021000156790 731117570903375362 738 +1 2 0.032 0.032 -142.734 0.353 0.245 71.781 C18H17N3O4 [M - H2O + H]+ C18H16N3O3+ BJSCGOVMAWHDML InChI=1S/C18H17N3O4/c22-16(20-13-6-2-1-3-7-13)10-19-17(23)11-21-14-8-4-5-9-15(14)25-12-18(21)24/h1-9H,10-12H2,(H,19,23)(H,20,22) 2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-phenylacetamide C1C(=O)N(C2=CC=CC=C2O1)CC(=O)NCC(=O)NC3=CC=CC=C3 1.300 166181128 PUBCHEM:(166181128) 2 322.119 178 2.972 731119059239626561 731117570865626622 737 +1 1 0.053 0.053 -307.988 0.999 0.999 117.481 C15H27NO7S [M + K]+ C15H27KNO7S+ HPRCOYDORRSXKV InChI=1S/C15H27NO7S/c1-9(2)14(21)16-4-7-24-6-3-5-22-15-13(20)12(19)11(18)10(8-17)23-15/h10-13,15,17-20H,1,3-8H2,2H3,(H,16,21) 3-[[2-(Methacryloylamino)ethyl]thio]propyl beta-D-galactopyranoside CC(=C)C(=O)NCCSCCCOC1C(C(C(C(O1)CO)O)O)O -0.800 100935834 PUBCHEM:(100935834) 2 404.114 178 2.973 731119054168713002 731117570945318406 739 +1 1 0.034 0.034 -363.982 1.000 0.999 36.147 C11H11NO7 [M + H]+ C11H12NO7+ JMAOAQFSDJMMJP InChI=1S/C11H11NO7/c1-16-8-5-4-19-11(13)6(5)7(12(14)15)9(17-2)10(8)18-3/h4H2,1-3H3 4,5,6-trimethoxy-7-nitro-3H-2-benzofuran-1-one COC1=C(C(=C(C2=C1COC2=O)[N+](=O)[O-])OC)OC 1.100 728496 SUPERNATURAL:(SN0169105);PUBCHEM:(728496);DSSTox:(DTXSID00352511) 137440002050 270.061 178 2.975 731118979522684300 731117570987261450 740 +1 1 0.388 0.388 -114.922 1.000 0.499 122.943 C16H30O8 [M + H3N + H]+ C16H34NO8+ BWEHDKNACKAKFC InChI=1S/C16H30O8/c1-5-16(4,7-6-10(18)15(2,3)22)24-14-13(21)12(20)11(19)9(8-17)23-14/h5,9-14,17-22H,1,6-8H2,2-4H3 2-[(6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CC(C)(C(CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O)O)O -1.200 38353233;38353238;102237737;85216188;162894504;11068096;10641593;10893488 COCONUT:(CNP0161788);TeroMol:(TKC019454);SUPERNATURAL:(SN0037158);PUBCHEM:(38353233 38353238 102237737 85216188 162894504 11068096 10641593 10893488);LOTUS:(Q104947170);KNAPSACK:(BWEHDKNACKAKFC-UHFFFAOYSA-N) 279969810 368.229 179 2.976 731118982207038894 731117571029204494 741 +1 1 0.036 0.036 -387.276 1.000 0.936 77.240 C18H37NO8 [M + H]+ C18H38NO8+ ABLRAGJKLQYRRX InChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2 13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol C(CCC(CO)O)CC(CC(CCCC(C1C(C(C(N1)CO)O)O)O)O)O -1.400 162851931;73095992;11773821 COCONUT:(CNP0114317);SUPERNATURAL:(SN0001123);PUBCHEM:(162851931 73095992 11773821);LOTUS:(Q104908676);PUBMED:(null) 271581250 396.260 179 2.979 731119046556051185 731117571071147538 742 +1 1 0.484 0.484 -90.986 1.000 0.994 39.535 C16H30O8 [M + Na]+ C16H30NaO8+ WYKQKFALGCLZSL InChI=1S/C16H30O8/c1-9(4-5-11(18)16(2,3)22)6-7-23-15-14(21)13(20)12(19)10(8-17)24-15/h6,10-15,17-22H,4-5,7-8H2,1-3H3 Sachaloside Vii CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC(C(C)(C)O)O -1.000 101843664;162844730 COCONUT:(CNP0105636);TeroMol:(TKC019461);SUPERNATURAL:(SN0423379);PUBCHEM:(101843664 162844730);LOTUS:(Q105322346);KNAPSACK:(WYKQKFALGCLZSL-UHFFFAOYSA-N) 279969810 373.184 179 2.979 731119049139742471 731117571113090582 743 +1 1 0.998 0.998 -18.436 1.000 1.000 68.765 C13H18N2O2 [M + H]+ C13H19N2O2+ CJHDBEPXEKGBDW InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17) N-(4-aminobutyl)-3-(4-hydroxyphenyl)prop-2-enamide C1=CC(=CC=C1C=CC(=O)NCCCCN)O 1.000 6439562;131751428;133420 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0192876);HMDB:(HMDB0033461);BloodExposome:(6439561);CHEBI:(70431 182610 168929);SUPERNATURAL:(SN0047251);KEGG:(C18326);FooDB:(FDB011503);PUBCHEM:(6439562 131751428 133420);DSSTox:(DTXSID301315035);LOTUS:(Q104961124 Q27138769);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931882 235.145 179 2.979 731119234699946500 731117571150839322 744 +1 1 0.833 0.833 -136.292 1.000 0.963 59.931 C14H23NO7 [M + H]+ C14H24NO7+ XMLQEJGSKUOKGP InChI=1S/C14H23NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,4-6,15H2 2-{[2-(2-aminoethylidene)-5-hydroxycyclohex-3-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol C1C(C=CC(=CCN)C1OC2C(C(C(C(O2)CO)O)O)O)O -3.000 163006671;163006672 COCONUT:(CNP0281139);SUPERNATURAL:(SN0434240);PUBCHEM:(163006671 163006672) 3145730 318.156 179 2.981 731118985050777023 731117571201170974 745 +1 1 0.173 0.173 -237.085 1.000 1.000 119.227 C20H31NO14 [M + H]+ C20H32NO14+ XJQKQFRVSPIUIR InChI=1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2 2-[2,3-dihydroxy-4,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})cyclohexylidene]acetonitrile C1C(C(C(C(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O -5.900 102017271;162951798;131752336 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0222594);HMDB:(HMDB0038329);CHEBI:(187240);SUPERNATURAL:(SN0431993);FooDB:(FDB017664);PUBCHEM:(102017271 162951798 131752336);PUBCHEMANNOTATIONDRUG:(null) 590348330 510.183 179 2.983 731119010719917602 731117571243114018 746 +1 1 0.054 0.054 -245.218 1.000 1.000 117.118 C12H17NO5S [M + H]+ C12H18NO5S+ FYDDKLYVSHMNII InChI=1S/C12H17NO5S/c1-2-19(16,17)10-5-3-9(4-6-10)11(13)7-18-8-12(14)15/h3-6,11H,2,7-8,13H2,1H3,(H,14,15) 2-[(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethoxy]acetic acid CCS(=O)(=O)C1=CC=C(C=C1)C(COCC(=O)O)N -2.400 121302425;121302426 PUBCHEM:(121302425 121302426) 2 288.091 179 2.990 731118991036048869 731117571289251366 747 +1 1 0.271 0.271 -399.961 0.586 0.491 79.139 C21H26N2O9 [M + H]+ C21H27N2O9+ VNVRDLSPDQOAQQ InChI=1S/C21H26N2O9/c1-9(2)13-20(32-21-18(29)17(28)16(27)12(8-24)31-21)23-14(19(22-13)30-3)15(26)10-4-6-11(25)7-5-10/h4-7,9,12,16-18,21,24-25,27-29H,8H2,1-3H3 Terezine L CC(C)C1=C(N=C(C(=N1)OC)C(=O)C2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O 0.700 163072743;132579597 COCONUT:(CNP0368975);SUPERNATURAL:(SN0395349);MESH:(132579597);PUBCHEM:(163072743 132579597);LOTUS:(Q105289969 Q104199645);PUBMED:(null) 271581254 451.172 179 2.991 731118997260396027 731117571335388714 748 +1 1 0.021 0.021 -262.331 0.897 0.965 79.384 C17H26N6O5 [M + K]+ C17H26KN6O5+ AZOHXIDWXONJEP InChI=1S/C17H26N6O5/c1-7(2)22(8(3)4)16(27)15-21-10-13(18)19-6-20-14(10)23(15)17-12(26)11(25)9(5-24)28-17/h6-9,11-12,17,24-26H,5H2,1-4H3,(H2,18,19,20) 6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-di(propan-2-yl)purine-8-carboxamide CC(C)N(C(C)C)C(=O)C1=NC2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N -0.370 21769749 PUBCHEM:(21769749) 2 433.161 179 2.991 731119103149795331 731117571377331758 749 +1 1 0.098 0.098 -90.779 1.000 0.993 167.149 C16H14N2O4 [M + H]+ C16H15N2O4+ WXOYACGTOHRQCZ InChI=1S/C16H14N2O4/c19-13-5-1-11(2-6-13)17-15(21)9-10-16(22)18-12-3-7-14(20)8-4-12/h1-10,19-20H,(H,17,21)(H,18,22) (Z)-N,N'-bis(4-hydroxyphenyl)but-2-enediamide C1=CC(=CC=C1NC(=O)C=CC(=O)NC2=CC=C(C=C2)O)O 1.500 5356642;70185941;248008 PUBCHEM:(5356642 70185941 248008);DSSTox:(DTXSID00418146) 137438953474 299.103 179 2.992 731119070828488537 731117571415080498 750 +1 1 0.051 0.051 -307.795 1.000 1.000 114.329 C27H45N3O12 [M + K]+ C27H45KN3O12+ BTFWOUMUXGNKPG InChI=1S/C27H45N3O12/c1-16(31)30-22-24(40-19(4)34)23(39-18(3)33)20(15-38-17(2)32)41-25(22)37-14-13-28-21(35)11-9-8-10-12-29-26(36)42-27(5,6)7/h20,22-25H,8-15H2,1-7H3,(H,28,35)(H,29,36)(H,30,31) N-[2-[3-O,4-O,6-O-Triacetyl-2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyloxy]ethyl]-6-(tert-butyloxycarbonylamino)hexanamide CC(=O)NC1C(C(C(OC1OCCNC(=O)CCCCCNC(=O)OC(C)(C)C)COC(=O)C)OC(=O)C)OC(=O)C 0.100 101243814 PUBCHEM:(101243814) 2 642.261 180 2.993 731119014427682372 731117571457023542 751 +1 1 0.250 0.250 -162.106 0.978 0.330 54.506 C15H14N2O3 [M + H]+ C15H15N2O3+ MMUNFMWSFAMFRW InChI=1S/C15H14N2O3/c1-2-20-15(19)12-8-13(10-16-9-12)17-14(18)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,17,18) Ethyl 5-benzoylaminonicotinate CCOC(=O)C1=CC(=CN=C1)NC(=O)C2=CC=CC=C2 1.900 657658 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(657658);DSSTox:(DTXSID20906277);PUBMED:(null) 137506062402 271.108 180 2.994 731119019859306079 731117571494772282 752 +1 1 0.135 0.135 -138.247 1.000 1.000 131.483 C16H14N2O5 [M + H]+ C16H15N2O5+ XEOBUSLELWJDNO InChI=1S/C16H14N2O5/c19-16(18-11-2-4-13-15(8-11)23-9-22-13)17-10-1-3-12-14(7-10)21-6-5-20-12/h1-4,7-8H,5-6,9H2,(H2,17,18,19) 1-(1,3-Benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea C1COC2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4 2.000 6470323 CHEBI:(116277);PUBCHEM:(6470323);PUBMED:(null) 98 315.098 180 2.995 731119058979579701 731117571536715326 753 +1 1 0.355 0.355 -98.412 0.956 0.500 48.132 C15H16N2O4 [M + H]+ C15H17N2O4+ FJQMFMNMOHDQFL InChI=1S/C15H16N2O4/c1-19-11-5-6-12(13(8-11)20-2)17-15(18)10-4-7-14(21-3)16-9-10/h4-9H,1-3H3,(H,17,18) N-(2,4-dimethoxyphenyl)-6-methoxypyridine-3-carboxamide COC1=CC(=C(C=C1)NC(=O)C2=CN=C(C=C2)OC)OC 1.900 17405646 PUBCHEM:(17405646) 2 289.119 180 2.995 731119017678267984 731117571574464066 754 +1 1 0.209 0.209 -162.181 1.000 0.991 58.082 C16H15NO6 [M + H]+ C16H16NO6+ FCFJYZOUCZXJDG InChI=1S/C16H15NO6/c18-10-3-1-9(2-4-10)7-13(16(22)23)17-15(21)12-6-5-11(19)8-14(12)20/h1-6,8,13,18-20H,7H2,(H,17,21)(H,22,23) 2-[(2,4-Dihydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid C1=CC(=CC=C1CC(C(=O)O)NC(=O)C2=C(C=C(C=C2)O)O)O 2.300 20560962;53791603 PUBCHEM:(20560962 53791603) 2 318.098 180 3.006 731119027539076753 731117571612212806 755 +1 1 0.179 0.179 -166.454 0.978 0.925 57.106 C16H18N2O4S [M + H]+ C16H19N2O4S+ WIIXNBWAIWINKE InChI=1S/C16H18N2O4S/c1-18(23(2,20)21)14-8-6-7-13(11-14)17-16(19)12-22-15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H,17,19) N-[3-[methyl(methylsulfonyl)amino]phenyl]-2-phenoxyacetamide CN(C1=CC=CC(=C1)NC(=O)COC2=CC=CC=C2)S(=O)(=O)C 1.900 893707 CHEBI:(108159);PUBCHEM:(893707);PUBMED:(null) 98 335.107 180 3.008 731119024837944965 731117571654155850 756 +1 5 -Infinity -Infinity -513.717 0.019 0.036 43.713 C37H39N5O12 [M + Na]+ C37H39N5NaO12+ PWWUHFYFFGVZLO InChI=1S/C37H39N5O12/c38-37-40-34-26(35(50)41-37)39-15-42(34)23-4-2-1-3-18(23)17-7-9-51-14-24-29(47)30(48)31(49)36(53-24)54-32-21(17)12-22-25(33(32)52-10-8-43)28(46)20-11-16(13-44)5-6-19(20)27(22)45/h1-7,9,11-12,17,24,26,29-31,34,36-37,39-40,43-44,47-49H,8,10,13-15,38H2,(H,41,50) C1C2C(C(C(C(O2)OC3=C(C4=C(C=C3C(C=CO1)C5=CC=CC=C5N6CNC7C6NC(NC7=O)N)C(=O)C8=C(C4=O)C=C(C=C8)CO)OCCO)O)O)O -1.000 163158019;163158020 COCONUT:(CNP0462773);SUPERNATURAL:(SN0297312);PUBCHEM:(163158019 163158020) 3145730 768.249 181 3.012 731119072007087978 731117571691904590 757 +1 1 0.029 0.029 -320.966 0.995 0.825 20.355 C14H31NO8 [M + H]+ C14H32NO8+ JWRVNBUIHXRZMZ InChI=1S/C14H31NO8/c16-4-1-15(2-5-17)3-6-21-11-14(20)12-23-8-7-22-10-13(19)9-18/h13-14,16-20H,1-12H2 3-(2-Hydroxyethyl)-6,10,13-trioxa-3-azahexadecane-1,8,15,16-tetrol C(CO)N(CCO)CCOCC(COCCOCC(CO)O)O -3.500 44153789 NORMAN:(NS00063968);PUBCHEM:(44153789);DSSTox:(DTXSID80916352) 137439215618 342.213 181 3.014 731119032278640284 731117571733847634 758 +1 1 0.050 0.050 -497.659 1.000 0.750 150.580 C19H31NO12 [M + H]+ C19H32NO12+ LELNPYJXQDAQQF InChI=1S/C19H31NO12/c1-30-17-10(4-19(29,8-22)5-11(17)23)20-9(2-3-13(24)25)7-31-18-16(28)15(27)14(26)12(6-21)32-18/h9,12,14-16,18,20-22,26-29H,2-8H2,1H3,(H,24,25) 4-{[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohex-1-en-1-yl]amino}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acid COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)O)COC2C(C(C(C(O2)CO)O)O)O -3.400 163020471;163020472 COCONUT:(CNP0296845);SUPERNATURAL:(SN0203226);PUBCHEM:(163020471 163020472);LOTUS:(Q105150642) 271581186 466.193 181 3.014 731119091963586460 731117571821928026 760 +1 1 0.995 0.998 -26.011 1.000 0.999 87.291 C11H12N2O2 [M + H]+ C11H13N2O2+ QIVBCDIJIAJPQS InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) Htrp C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 0.720 101365132;4099458;162394691;9990558;6923517;6923516;53462825;155817874;163322618;87528068;16055314;16055538;16217284;16217285;5460842;5460846;5460847;5460853;51037434;51037435;51037436;118264382;129716752;129723314;129843791;129882765;129882951;22525023;22525024;22525025;58478484;58478529;58478567;58478568;58478578;58478580;58478591;58478601;58478603;124202799;102176481;102243993;101738964;101759576;162642150;162642151;59340907;59373185;156612442;156621059;119077376;145705699;3090777;10130455;25240582;25241001;10375724;88162003;12968609;89059443;90793774;153694092;71752878;54230365;54230366;54230367;131698648;123759225;138986914;11063573;158328502;140143507;10608299;10998177;123282542;1148;6305;9060;148495;165635;444881;450586;46783211;12209732;12209735;12209740;12209741;12209743;12209744;12209745;12209747;12209749;12209751;12209752;12209758;122412257;122412258;18728411;71309138;71309644;132562672;132562673;132562674;132562675;132562676 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000929 HMDB0013609 HMDB0030396);MiMeDB:(MMDBc0000170 MMDBc0000781);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(68431579 6923516 3090777 1148 9060 6305);SUPERNATURAL:(SN0306616);HSDB:(73-22-3);MESH:(1148 6305);FooDB:(FDB002250 FDB002251 FDB029595);PUBCHEM:(101365132 4099458 162394691 9990558 6923517 6923516 53462825 155817874 163322618 87528068 16055314 16055538 16217284 16217285 5460842 5460846 5460847 5460853 51037434 51037435 51037436 118264382 129716752 129723314 129843791 129882765 129882951 22525023 22525024 22525025 58478484 58478529 58478567 58478568 58478578 58478580 58478591 58478601 58478603 124202799 102176481 102243993 101738964 101759576 162642150 162642151 59340907 59373185 156612442 156621059 119077376 145705699 3090777 10130455 25240582 25241001 10375724 88162003 12968609 89059443 90793774 153694092 71752878 54230365 54230366 54230367 131698648 123759225 138986914 11063573 158328502 140143507 10608299 10998177 123282542 1148 6305 9060 148495 165635 444881 450586 46783211 12209732 12209735 12209740 12209741 12209743 12209744 12209745 12209747 12209749 12209751 12209752 12209758 122412257 122412258 18728411 71309138 71309644 132562672 132562673 132562674 132562675 132562676);GNPS:(CCMSLIB00003139632 CCMSLIB00003135901 CCMSLIB00003134676);COCONUT:(CNP0167976);NORMAN:(NS00003513 NS00068209 NS00078848 NS00081356);METACYC:(D-TRYPTOPHAN SMA-0000586 TRP);PLANTCYC:(TRP);CHEBI:(32717 32704 32728 32727 57719 64554 16296 27897 32716 16828 32702 57912);KEGG:(C00078 C00525 C00806);DSSTox:(DTXSID0021418 DTXSID0046989 DTXSID00998534 DTXSID10977178 DTXSID30198429 DTXSID40584319 DTXSID5021419 DTXSID50480575 DTXSID601314850 DTXSID60858549 DTXSID80921986 DTXSID901312415);LOTUS:(Q27077125 Q27103394 Q181003);YMDB:(YMDB00126 YMDB00998);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(QIVBCDIJIAJPQS-UHFFFAOYSA-N) 139577465726 205.098 181 3.014 731119103703443482 731117571775790678 759 +1 1 -Infinity -Infinity -741.483 1.000 1.000 71.819 C34H41N5O12S [M + Na]+ C34H41N5NaO12S+ GSNSTVUMMDDHHK InChI=1S/C34H41N5O12S/c1-19(2)30(34(44)45)39(52(46,47)27-14-12-25(13-15-27)24-10-8-7-9-11-24)17-26-16-38(37-36-26)33-29(35-20(3)40)32(50-23(6)43)31(49-22(5)42)28(51-33)18-48-21(4)41/h7-16,19,28-33H,17-18H2,1-6H3,(H,35,40)(H,44,45) N-[([1,1'-Biphenyl]-4-Yl)sulfonyl]-N-({1-[3,4,6-Tri-O-Acetyl-2-(Acetylamino)-2-Deoxy-Beta-D-Glucopyranosyl]-1h-1,2,3-Triazol-4-Yl}methyl)-D-Valine CC(C)C(C(=O)O)N(CC1=CN(N=N1)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4 1.900 121232413 PUBCHEMANNOTATIONBIO;PUBCHEM:(121232413) 16777218 766.234 181 3.015 731119979004361419 731117571863871070 761 +1 1 0.114 0.114 -162.108 1.000 0.998 41.005 C11H15NO7S [M + Na]+ C11H15NNaO7S+ SOYSAYIMGGHVFM InChI=1S/C11H15NO7S/c1-2-20(16,17)8-7-18-6-5-11(15)19-12-9(13)3-4-10(12)14/h2H,1,3-8H2 (2,5-Dioxopyrrolidin-1-yl) 3-(2-ethenylsulfonylethoxy)propanoate C=CS(=O)(=O)CCOCCC(=O)ON1C(=O)CCC1=O -1.100 89992809 PUBCHEM:(89992809) 2 328.047 181 3.016 731119083491092347 731117571977117282 762 +1 1 0.015 0.015 -481.130 1.000 0.993 79.177 C11H15NO7S [M + H]+ C11H16NO7S+ MJKJLXUYCYMJFE InChI=1S/C11H15NO7S/c1-11(12,10(13)14)6-7-3-4-8(9(5-7)18-2)19-20(15,16)17/h3-5H,6,12H2,1-2H3,(H,13,14)(H,15,16,17) 2-Amino-3-(3-methoxy-4-sulfooxyphenyl)-2-methylpropanoic acid CC(CC1=CC(=C(C=C1)OS(=O)(=O)O)OC)(C(=O)O)N -2.200 73707579 CHEBI:(124932);PUBCHEM:(73707579) 34 306.065 181 3.019 731119033855698600 731117572019060326 763 +1 1 0.058 0.058 -303.245 1.000 0.848 90.364 C20H25NO10 [M + H]+ C20H26NO10+ OTGMFSSRZWAHBG InChI=1S/C20H25NO10/c1-11(22)26-9-15-16(27-12(2)23)17(28-13(3)24)18(29-14(4)25)19(30-15)31-20(10-21)7-5-6-8-20/h5,7,15-19H,6,8-9H2,1-4H3 [3,4,5-tris(acetyloxy)-6-[(1-cyanocyclopent-2-en-1-yl)oxy]oxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC2(CCC=C2)C#N)OC(=O)C)OC(=O)C)OC(=O)C 0.600 163002251;101975467 COCONUT:(CNP0276134);SUPERNATURAL:(SN0274691);PUBCHEM:(163002251 101975467) 3145730 440.156 183 3.046 731119099089708990 731117572061003370 764 +1 1 0.044 0.044 -603.829 0.998 0.999 78.071 C30H37N5O11 [M + Na]+ C30H37N5NaO11+ FJSALUVWXLZMQF InChI=1S/C30H37N5O11/c31-20(15-36)26(41)33-22(13-17-5-9-19(38)10-6-17)29(44)35-11-1-2-24(35)28(43)32-21(12-16-3-7-18(37)8-4-16)27(42)34-23(30(45)46)14-25(39)40/h3-10,20-24,36-38H,1-2,11-15,31H2,(H,32,43)(H,33,41)(H,34,42)(H,39,40)(H,45,46) Ser-Tyr-Pro-Tyr-Asp C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC(=O)O)C(=O)O -3.200 53802994 MESH:(53802994);PUBCHEM:(53802994);PUBMED:(null) 70 666.241 183 3.048 731119050947487518 731117572098752110 765 +1 1 0.168 0.168 -173.935 1.000 1.000 140.369 C12H15NO5 [M + H]+ C12H16NO5+ UBXJALLUWUBIIP InChI=1S/C12H15NO5/c1-6(2)10(12(17)18)13-11(16)8-5-7(14)3-4-9(8)15/h3-6,10,14-15H,1-2H3,(H,13,16)(H,17,18) (2S)-2-[(2,5-dihydroxybenzoyl)amino]-3-methylbutanoic acid CC(C)C(C(=O)O)NC(=O)C1=C(C=CC(=C1)O)O 2.000 113993550;107721611;107721712 PUBCHEM:(113993550 107721611 107721712) 2 254.103 183 3.049 731119108925351979 731117572140695154 766 +1 1 0.265 0.265 -160.051 0.999 0.982 53.288 C19H29NO10 [M + H]+ C19H30NO10+ FYMSAUJUWHOKDI InChI=1S/C19H29NO10/c20-12-17(30-19-16(26)15(25)13(23)10(6-21)29-19)14(24)11(7-22)28-18(12)27-8-9-4-2-1-3-5-9/h1-5,10-19,21-26H,6-8,20H2 Gal(b1-3)GlcN(a)-O-Bn C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)N -2.764 89615093;117628995;117634741 PUBCHEM:(89615093 117628995 117634741) 2 432.188 184 3.058 731119101245581286 731117572178443894 767 +1 1 -Infinity -Infinity -513.750 1.000 0.999 89.215 C26H27NO13 [M + H]+ C26H28NO13+ LFXZHMVTEUBHHC InChI=1S/C26H27NO13/c1-27-19(23(33)34)24(35)38-10-18-21(31)26(36,11-28)22(32)25(40-18)39-14-6-7-15-17(8-14)37-9-16(20(15)30)12-2-4-13(29)5-3-12/h2-9,18-19,21-22,25,27-29,31-32,36H,10-11H2,1H3,(H,33,34) 2-(methylazaniumyl)-3-oxo-3-{[3,4,5-trihydroxy-4-(hydroxymethyl)-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoate CNC(C(=O)O)C(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)(CO)O)O -2.500 162805751;162805752;162805753 COCONUT:(CNP0039533);SUPERNATURAL:(SN0204401);PUBCHEM:(162805751 162805752 162805753) 3145730 562.157 184 3.070 731119318204345131 731117572220386938 768 +1 1 0.691 0.691 -121.160 1.000 1.000 158.455 C17H27NO11 [M + H]+ C17H28NO11+ ZOIJFXPQLWSWJR InChI=1S/C17H27NO11/c1-6(2)7(3-18)27-17-15(25)13(23)11(21)9(29-17)5-26-16-14(24)12(22)10(20)8(4-19)28-16/h7-17,19-25H,1,4-5H2,2H3 3-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-3-enenitrile CC(=C)C(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O -2.900 162855941;162855942 COCONUT:(CNP0118720);SUPERNATURAL:(SN0475873);PUBCHEM:(162855941 162855942) 3145730 422.167 184 3.074 731119334344026948 731117572262329982 769 +1 5 0.275 0.275 -274.943 0.024 0.217 49.925 C28H22F3N3O5 [M + Na]+ C28H22F3N3NaO5+ WCMCBGMKXSQERG InChI=1S/C28H22F3N3O5/c29-28(30,31)38-23-4-2-1-3-18(23)25-19(26(39-34-25)16-6-7-16)14-37-24-12-11-20-21(33-24)10-9-15-5-8-17(27(35)36)13-22(15)32-20/h1-5,8,11-13,16,32H,6-7,9-10,14H2,(H,35,36) 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6,11-dihydro-5H-pyrido[3,2-b][1]benzazepine-9-carboxylic acid C1CC1C2=C(C(=NO2)C3=CC=CC=C3OC(F)(F)F)COC4=NC5=C(C=C4)NC6=C(CC5)C=CC(=C6)C(=O)O 5.900 155398819 PUBCHEM:(155398819) 2 560.141 185 3.078 731119434701139005 731117572300078722 770 +1 1 0.036 0.036 -392.959 1.000 0.998 66.180 C27H45N3O12 [M + K]+ C27H45KN3O12+ BTFWOUMUXGNKPG InChI=1S/C27H45N3O12/c1-16(31)30-22-24(40-19(4)34)23(39-18(3)33)20(15-38-17(2)32)41-25(22)37-14-13-28-21(35)11-9-8-10-12-29-26(36)42-27(5,6)7/h20,22-25H,8-15H2,1-7H3,(H,28,35)(H,29,36)(H,30,31) N-[2-[3-O,4-O,6-O-Triacetyl-2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyloxy]ethyl]-6-(tert-butyloxycarbonylamino)hexanamide CC(=O)NC1C(C(C(OC1OCCNC(=O)CCCCCNC(=O)OC(C)(C)C)COC(=O)C)OC(=O)C)OC(=O)C 0.100 101243814 PUBCHEM:(101243814) 2 642.262 185 3.079 731119090684323718 731117572342021766 771 +1 1 0.114 0.114 -180.538 1.000 1.000 124.161 C11H17NO7 [M + H]+ C11H18NO7+ ZFEGYUMHFZOYIY InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16) CC(C(=O)O)OC1C(C2OCC(C1O)O2)NC(=O)C -1.600 4471901;157010134;6602346;53249954;50932353;50932354;6323212;25201515;90658593 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0477466);HMDB:(HMDB0304012);MiMeDB:(MMDBc0030164 MMDBc0031797);METACYC:(CPD0-882);CHEBI:(40666 58690);SUPERNATURAL:(SN0468762);KEGG:(C19769);FooDB:(FDB030195);PUBCHEM:(4471901 157010134 6602346 53249954 50932353 50932354 6323212 25201515 90658593);DSSTox:(DTXSID501293027);PUBCHEMANNOTATIONDRUG:(null) 139103045930 276.108 185 3.090 731119097533622195 731117572379770506 772 +1 1 0.036 0.036 -455.487 1.000 1.000 53.490 C22H17F4N3O4 [M + K]+ C22H17F4KN3O4+ MAOIDRRXRLYJNV InChI=1S/C22H17F4N3O4/c1-2-21(31,22(24,25)26)19-28-29-20(33-19)27-11-12-3-8-15-16(10-18(30)32-17(15)9-12)13-4-6-14(23)7-5-13/h3-10,31H,2,11H2,1H3,(H,27,29) 4-(4-fluorophenyl)-7-[({5-[1-hydroxy-1-(trifluoromethyl)propyl]-1,3,4-oxadiazol-2-yl}amino)methyl]-2H-chromen-2-one CCC(C1=NN=C(O1)NCC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=C(C=C4)F)(C(F)(F)F)O 3.800 101515649;11856169;11856170;11856171 PUBCHEMANNOTATIONBIO:(null);MESH:(11856170);PUBCHEM:(101515649 11856169 11856170 11856171);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 50331718 502.078 186 3.092 731119143951984838 731117572459462290 774 +1 1 0.207 0.207 -146.030 0.628 0.708 18.118 C19H26O13 [M + Na]+ C19H26NaO13+ YHYFHJSMULXPSX InChI=1S/C19H26O13/c1-6-12(21)14(23)16(25)18(30-6)27-4-11-13(22)15(24)17(26)19(32-11)31-8-3-10-9(2-7(8)20)28-5-29-10/h2-3,6,11-26H,4-5H2,1H3 2-[(6-hydroxy-2H-1,3-benzodioxol-5-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3O)OCO4)O)O)O)O)O)O -2.400 75216085;46834835;46887086 COCONUT:(CNP0288955);SUPERNATURAL:(SN0450909);PUBCHEM:(75216085 46834835 46887086);LOTUS:(Q105348671);PUBMED 271581250 485.127 186 3.095 731119091502213009 731117572501405334 775 +1 2 0.098 0.098 -433.536 0.055 0.479 83.323 C20H22N4O9 [M + H3N + H]+ C20H26N5O9+ XNRSUGNJLHVYCT InChI=1S/C20H22N4O9/c1-8-3-10-11(4-9(8)2)24(18-16(21-10)19(31)23-20(32)22-18)6-12(25)17(30)13(26)7-33-15(29)5-14(27)28/h3-4,12-13,17,25-26,30H,5-7H2,1-2H3,(H,27,28)(H,23,31,32) 5'-Malonylriboflavin CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COC(=O)CC(=O)O)O)O)O -0.541 102209600;145918 MESH:(145918);PUBCHEM:(102209600 145918);DSSTox:(DTXSID30237206);PUBMED 137438953542 480.172 186 3.095 731119100247336917 731117572543348378 776 +1 1 0.032 0.032 -180.208 0.999 0.999 115.876 C11H7NO4 [M + H]+ C11H8NO4+ QBYRUURYXPVDAK InChI=1S/C11H7NO4/c13-7-8-5-6-11(16-8)9-3-1-2-4-10(9)12(14)15/h1-7H 5-(2-Nitrophenyl)-2-furaldehyde C1=CC=C(C(=C1)C2=CC=C(O2)C=O)[N+](=O)[O-] 2.300 673649 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(673649);DSSTox:(DTXSID70350089);PUBMED:(null) 137506062402 218.045 186 3.097 731119097168717736 731117572602068638 777 +1 1 0.327 0.327 -112.810 0.915 0.083 85.450 C11H7NO4 [M + H3N + H]+ C11H11N2O4+ YHUVMHKAHWKQBI InChI=1S/C11H7NO4/c13-10(14)7-5-6-3-1-2-4-8(6)12-9(7)11(15)16/h1-5H,(H,13,14)(H,15,16) C1=CC=C2C(=C1)C=C(C(=N2)C(=O)O)C(=O)O 1.600 21997712;69508 COCONUT:(CNP0475851);SUPERNATURAL:(SN0450805);MESH:(69508);PUBCHEM:(21997712 69508);DSSTox:(DTXSID9027281);PUBMED:(null) 137442099270 235.072 186 3.100 731119103078492149 731117572644011682 778 +1 1 0.819 0.899 -55.405 1.000 0.995 75.818 C18H21NO3 [M + H]+ C18H22NO3+ BOKVLBSSPUTWLV InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3 1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC 3.000 6971065;6971067;10859591;440584;440595;2752274 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0060319);SUPERNATURAL:(SN0031072);FooDB:(FDB030172);PUBCHEM:(6971065 6971067 10859591 440584 440595 2752274);COCONUT:(CNP0181011);METACYC:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);PLANTCYC:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);CHEBI:(57993 16387 57755 17041);KEGG:(C05243 C05176);DSSTox:(DTXSID80198974 DTXSID90955772);LOTUS:(Q27102185 Q27101882 Q104253177);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BOKVLBSSPUTWLV-UHFFFAOYSA-N) 138297870714 300.160 186 3.105 731119099299424201 731117572706926246 779 +1 1 0.054 0.054 -267.041 0.984 0.397 94.222 C18H19NO3 [M + H]+ C18H20NO3+ GSZZRLQNWYSAKM InChI=1S/C18H19NO3/c1-21-16-8-10-17(11-9-16)22-14-13-19-18(20)12-7-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,19,20) N-[2-(4-methoxyphenoxy)ethyl]-3-phenylprop-2-enamide COC1=CC=C(C=C1)OCCNC(=O)C=CC2=CC=CC=C2 3.300 5292174;3681122 SUPERNATURAL:(SN0114555);PUBCHEM:(5292174 3681122);PUBMED:(null) 1048642 298.145 187 3.111 731119152919406825 731117572757257898 780 +1 1 0.067 0.067 -123.064 0.994 0.858 52.078 C11H5NO4 [M + H]+ C11H6NO4+ JEKAJUVNPDMXFP InChI=1S/C11H5NO4/c13-9-5-3-1-2-4-6(5)10(14)8-7(9)11(15)16-12-8/h1-4,12H 1H-benzo[f][2,1]benzoxazole-3,4,9-trione C1=CC=C2C(=C1)C(=O)C3=C(C2=O)NOC3=O 1.700 13466050 PUBCHEM:(13466050) 2 216.030 187 3.111 731119439541365840 731117572795006638 781 +1 3 0.085 0.085 -216.949 0.041 0.041 36.267 C17H35N5O9 [M + K]+ C17H35KN5O9+ ZAOUGJBZKPMBDW InChI=1S/C17H35N5O9/c18-2-7-11(25)12(26)9(22)17(29-7)31-15-5(20)1-4(19)14(13(15)27)30-16-8(21)10(24)6(23)3-28-16/h4-17,23-27H,1-3,18-22H2 Antibiotics Xk 88-3 C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)O)OC3C(C(C(CO3)O)O)N)N -7.100 101289678;163020938;163020939;163020940 COCONUT:(CNP0297423);SUPERNATURAL:(SN0465254);PUBCHEM:(101289678 163020938 163020939 163020940);KNAPSACK:(ZAOUGJBZKPMBDW-UHFFFAOYSA-N) 3145746 492.208 187 3.112 731119112830249038 731117572878892726 783 +1 1 0.027 0.027 -345.091 1.000 1.000 62.654 C18H33N5O6 [M + H]+ C18H34N5O6+ GHGJBRAOTANJNA InChI=1S/C18H33N5O6/c1-7-8(2)13(18(28)29)23-17(27)12(6)22-16(26)11(5)21-15(25)10(4)20-14(24)9(3)19/h8-13H,7,19H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)(H,23,27)(H,28,29) H-Ala-Ala-Ala-Ala-Ile-OH CCC(C)C(C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)N -0.843 154573896 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(154573896) 16777218 416.250 187 3.112 731119114784794711 731117572836949682 782 +1 1 0.170 0.170 -90.234 0.828 0.831 13.037 C19H28O12 [M + Na]+ C19H28NaO12+ KJMJIXPTNGOAGY InChI=1S/C19H28O12/c1-27-8-2-4-9(5-3-8)29-19-17(26)15(24)13(22)11(31-19)7-28-18-16(25)14(23)12(21)10(6-20)30-18/h2-5,10-26H,6-7H2,1H3 2-(4-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol COC1=CC=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -2.157 162853472;162853473 COCONUT:(CNP0116119);SUPERNATURAL:(SN0187320);PUBCHEM:(162853472 162853473) 3145730 471.148 187 3.112 731119153498220787 731117572920835770 784 +1 1 0.050 0.050 -481.630 1.000 0.443 181.367 C19H31NO12 [M + H]+ C19H32NO12+ LELNPYJXQDAQQF InChI=1S/C19H31NO12/c1-30-17-10(4-19(29,8-22)5-11(17)23)20-9(2-3-13(24)25)7-31-18-16(28)15(27)14(26)12(6-21)32-18/h9,12,14-16,18,20-22,26-29H,2-8H2,1H3,(H,24,25) 4-{[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohex-1-en-1-yl]amino}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acid COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)O)COC2C(C(C(C(O2)CO)O)O)O -3.400 163020471;163020472 COCONUT:(CNP0296845);SUPERNATURAL:(SN0203226);PUBCHEM:(163020471 163020472);LOTUS:(Q105150642) 271581186 466.193 187 3.112 731119125530601593 731117572966973118 785 +1 2 0.071 0.071 -224.343 0.250 0.463 73.933 C11H20N6O4 [M + H]+ C11H21N6O4+ CZIICMOGUGPLQO InChI=1S/C11H20N6O4/c1-8(12-18)10(14-20)16-4-3-5-17(7-6-16)11(15-21)9(2)13-19/h18-21H,3-7H2,1-2H3 1,4-Bis[1,2-bis(hydroxyimino)propyl]hexahydro-1H-1,4-diazepine CC(=NO)C(=NO)N1CCCN(CC1)C(=NO)C(=NO)C 0.100 136913299;135554473;136248815 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(136913299 135554473 136248815) 67108866 301.163 187 3.114 731119127866828940 731117573004721858 786 +1 1 0.930 0.930 -106.188 1.000 0.876 53.928 C15H16O10 [M + Na]+ C15H16NaO10+ LWEUFDJHDOPWFE InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24) 2,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexanedioic acid C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O -0.800 14104337;162989986;162989987;145994453 COCONUT:(CNP0262936);SUPERNATURAL:(SN0217064);PUBCHEM:(14104337 162989986 162989987 145994453) 3145730 379.064 187 3.117 731119105712515104 731117573046664902 787 +1 1 0.046 0.046 -314.674 0.556 0.578 48.872 C16H10N4O6S2 [M + H]+ C16H11N4O6S2+ FEHUMPMKLDYGOB InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7,17,22H,(H,23,24,25) (3e)-3-{(2z)-[(5z)-5-(Furan-2-Ylmethylidene)-4-Oxo-1,3-Thiazolidin-2-Ylidene]hydrazinylidene}-2-Oxo-2,3-Dihydro-1h-Indole-5-Sulfonic Acid C1=COC(=C1)C=C2C(=O)N=C(S2)N=NC3=C(NC4=C3C=C(C=C4)S(=O)(=O)O)O 2.600 136400237 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(136400237);PUBMED:(null) 16777282 419.010 187 3.117 731119110468855873 731117573088607946 788 +1 1 0.080 0.080 -290.719 0.999 0.994 107.089 C19H20N4O4 [M + H]+ C19H21N4O4+ HPMOZKAXLRUYKY InChI=1S/C19H20N4O4/c1-12-22-15-10-17(27-3)16(26-2)9-14(15)19(25)23(12)8-7-21-18(24)13-5-4-6-20-11-13/h4-6,9-11H,7-8H2,1-3H3,(H,21,24) N-[2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]pyridine-3-carboxamide CC1=NC2=CC(=C(C=C2C(=O)N1CCNC(=O)C3=CN=CC=C3)OC)OC 0.700 71755319 COCONUT:(CNP0401303);SUPERNATURAL:(SN0131945);PUBCHEM:(71755319) 3145730 369.156 187 3.118 731119124679157859 731117573130550990 789 +1 1 0.403 0.403 -114.277 1.000 1.000 200.526 C11H14O6 [M + H]+ C11H15O6+ NHUYEAZIRXDYBS InChI=1S/C11H14O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,10,12,14-15H,5H2,1-2H3 1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one COC1=CC(=CC(=C1O)OC)C(C(=O)CO)O -0.100 163006111;163006112 COCONUT:(CNP0280479);SUPERNATURAL:(SN0245967);PUBCHEM:(163006111 163006112);LOTUS:(Q111734594);KNAPSACK:(NHUYEAZIRXDYBS-UHFFFAOYSA-N) 271581202 243.087 187 3.118 731119125119559790 731117573172494034 790 +1 1 0.126 0.225 -199.678 1.000 0.058 128.189 C19H29NO12 [M + H]+ C19H30NO12+ OMRGROMDTHGHSQ InChI=1S/C19H29NO12/c21-11-7-29-18(16(25)13(11)22)30-8-12-14(23)15(24)17(26)19(32-12)31-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-19,21-28H,5-8H2 C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)CCN(O)O)O)O)O)O)O)O -3.000 163154270 COCONUT:(CNP0460404);SUPERNATURAL:(SN0269665);PUBCHEM:(163154270) 3145730 464.177 187 3.119 731119141657700530 731117573218631382 791 +1 1 0.479 0.779 -29.007 1.000 1.000 144.372 C27H30O17 [M + H]+ C27H31O17+ RDUAJIJVNHKTQC InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2 Quosp C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O -1.200 42613954;160597176;5282166;14185727;14185728;162964070;162964071;162964072;162964073;162964074;162964075;162964076;162964077;162964078;141643493;141643495;131858129;138911130;44259096;44259142;44259144 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037537);LIPIDMAPS:(LMPK12112046 LMPK12112092 LMPK12112094);SUPERNATURAL:(SN0322617);MESH:(5282166);FooDB:(FDB016619);PUBCHEM:(42613954 160597176 5282166 14185727 14185728 162964070 162964071 162964072 162964073 162964074 162964075 162964076 162964077 162964078 141643493 141643495 131858129 138911130 44259096 44259142 44259144);COCONUT:(CNP0235373);METACYC:(CPD-14849 CPD-15106);PLANTCYC:(CPD-15106 CPD-14849);CHEBI:(192456 144438 169481 32082);KEGG:(C12667);DSSTox:(DTXSID101184442 DTXSID101313714 DTXSID60940039);LOTUS:(Q105234460 Q104196504 Q104392837 Q27114777 Q105234458 Q105234453);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RDUAJIJVNHKTQC-UHFFFAOYSA-N) 140445354366 627.157 187 3.120 731119596513193810 731117573256380122 792 +1 1 0.859 0.859 -95.526 1.000 0.907 47.004 C15H16O10 [M - H2O + H]+ C15H15O9+ LWEUFDJHDOPWFE InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24) 2,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexanedioic acid C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O -0.800 14104337;162989986;162989987;145994453 COCONUT:(CNP0262936);SUPERNATURAL:(SN0217064);PUBCHEM:(14104337 162989986 162989987 145994453) 3145730 339.072 187 3.120 731119143503194299 731117573298323166 793 +1 1 0.165 0.165 -229.766 0.343 0.025 67.866 C29H20N4O5 [M + K]+ C29H20KN4O5+ KBVHUIHCGGLTIV InChI=1S/C29H20N4O5/c1-37-28(35)22-21-15-9-10-16-32(21)26(23(22)29(36)38-2)27(34)24-20(17-30)25(18-11-5-3-6-12-18)33(31-24)19-13-7-4-8-14-19/h3-16H,1-2H3 3-[(1,5-Diphenyl-4-cyano-1H-pyrazole)-3-ylcarbonyl]indolizine-1,2-dicarboxylic acid dimethyl ester COC(=O)C1=C2C=CC=CN2C(=C1C(=O)OC)C(=O)C3=NN(C(=C3C#N)C4=CC=CC=C4)C5=CC=CC=C5 5.600 102480999 PUBCHEM:(102480999) 2 543.104 187 3.124 731119509842095407 731117573336071906 794 +1 1 0.046 0.046 -292.543 1.000 1.000 75.696 C20H23NO5 [M + H]+ C20H24NO5+ MFEONICBEYWTEG InChI=1S/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3 2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile COC1=C(C=C(C=C1)C(CC2=CC(=C(C(=C2)OC)OC)OC)C#N)OC 3.400 1778763;1778765;3712390 COCONUT:(CNP0358657);SUPERNATURAL:(SN0223959);PUBCHEM:(1778763 1778765 3712390) 3145730 358.166 188 3.141 731119603022753682 731117573382209254 795 +1 1 0.713 0.900 -56.242 1.000 1.000 68.864 C19H23NO4 [M + H]+ C19H24NO4+ BHLYRWXGMIUIHG InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3 Reticline CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC 3.000 74428078;25203074;71752017;71752018;24180311;10233;439653;440586;44229231 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003601);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(10233 439653);SUPERNATURAL:(SN0025618);MESH:(10233 439653);FooDB:(FDB002089);PUBCHEM:(74428078 25203074 71752017 71752018 24180311 10233 439653 440586 44229231);COCONUT:(CNP0262911 CNP0394698 CNP0471823);NORMAN:(NS00041820);METACYC:(CPD-21512 R-RETICULINE S-RETICULINE);PLANTCYC:(R-RETICULINE S-RETICULINE);CHEBI:(16718 26533 58144 17428 57873);KEGG:(C05178 C12328 C02105);DSSTox:(DTXSID001317199 DTXSID00858366 DTXSID60858367 DTXSID80331501);LOTUS:(Q82096614 Q104667286 Q6122828);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BHLYRWXGMIUIHG-UHFFFAOYSA-N BHLYRWXGMIUIHG-UHFFFAOYSA-O) 138369436030 330.170 189 3.149 731119518809517414 731117573424152298 796 +1 1 0.826 0.826 -32.564 1.000 1.000 52.196 C11H15N5O3S [M + H]+ C11H16N5O3S+ WUUGFSXJNOTRMR InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) Methylthioadenosine CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O -0.807 58682801;40467850;163332392;15939259;51397471;51397472;134694842;58108938;124300729;124300795;59099797;91614589;25322898;688097;165412468;164077596;98100246;149;13101165;13101166;99302;439176;453683;46874793;57104771;138107656 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0001173 HMDB0257557);MiMeDB:(MMDBc0000563 MMDBc0047847);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(439176 57104771);SUPERNATURAL:(SN0420588);MESH:(99302 439176 453683);FooDB:(FDB031156);PUBCHEM:(58682801 40467850 163332392 15939259 51397471 51397472 134694842 58108938 124300729 124300795 59099797 91614589 25322898 688097 165412468 164077596 98100246 149 13101165 13101166 99302 439176 453683 46874793 57104771 138107656);GNPS:(CCMSLIB00000577895);COCONUT:(CNP0141020);NORMAN:(NS00014568);METACYC:(5-METHYLTHIOADENOSINE CPD1A0-6097);PLANTCYC:(5-METHYLTHIOADENOSINE);CHEBI:(180963 17509);KEGG:(C00170);DSSTox:(DTXSID20179308 DTXSID50676996);LOTUS:(Q105313306 Q3599216);YMDB:(YMDB00178);PUBCHEMANNOTATIONDRUG;PUBMED 139443247470 298.098 189 3.156 731119146355321042 731117573470289646 797 +1 3 0.111 0.111 -549.526 0.012 0.032 165.809 C34H37N5O11 [M + K]+ C34H37KN5O11+ HYZZGXSWVGKZII InChI=1S/C34H37N5O11/c35-34-37-31-23(32(47)38-34)36-14-39(31)20-8-4-1-5-15(20)11-16-12-19-22(25(43)18-7-3-2-6-17(18)24(19)42)30(48-10-9-40)29(16)50-33-28(46)27(45)26(44)21(13-41)49-33/h1-8,12,21,23,26-28,31,33-34,36-37,40-41,44-46H,9-11,13-14,35H2,(H,38,47) C1NC2C(N1C3=CC=CC=C3CC4=CC5=C(C(=C4OC6C(C(C(C(O6)CO)O)O)O)OCCO)C(=O)C7=CC=CC=C7C5=O)NC(NC2=O)N -0.300 163136009;163136010 COCONUT:(CNP0449071);SUPERNATURAL:(SN0139318);PUBCHEM:(163136009 163136010) 3145730 730.214 190 3.161 731119371526532007 731117573516426994 798 +1 1 0.016 0.016 -284.091 1.000 1.000 95.068 C16H16N2O5 [M + H]+ C16H17N2O5+ GFSKVJZKSAGFJY InChI=1S/C16H16N2O5/c1-10-4-5-14(15(6-10)18(20)21)16(19)17-11-7-12(22-2)9-13(8-11)23-3/h4-9H,1-3H3,(H,17,19) N-(3,5-dimethoxyphenyl)-4-methyl-2-nitrobenzamide CC1=CC(=C(C=C1)C(=O)NC2=CC(=CC(=C2)OC)OC)[N+](=O)[O-] 2.900 45272830 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(45272830);PUBMED:(null) 16777282 317.114 190 3.165 731119525335854461 731117573558370038 799 +1 1 0.078 0.078 -389.467 0.999 0.971 86.678 C22H24N4O8 [M + H]+ C22H25N4O8+ LNLHFBSZVCZTII InChI=1S/C22H24N4O8/c23-13-7-11-4-5-15(27)16(9-11)34-12-3-1-2-10(6-12)8-14(22(32)33)25-21(31)17(26-20(13)30)18(28)19(24)29/h1-6,9,13-14,17-18,27-28H,7-8,23H2,(H2,24,29)(H,25,31)(H,26,30)(H,32,33) 15-amino-12-[carbamoyl(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.1³,⁷]docosa-1(21),3,5,7(22),17,19-hexaene-9-carboxylic acid C1C(C(=O)NC(C(=O)NC(CC2=CC(=CC=C2)OC3=C(C=CC1=C3)O)C(=O)O)C(C(=O)N)O)N -2.600 162960176;162960177;162960178 COCONUT:(CNP0231323);SUPERNATURAL:(SN0210319);PUBCHEM:(162960176 162960177 162960178) 3145730 473.167 190 3.169 731119421048679439 731117573596118778 800 +1 1 0.789 0.955 -38.430 1.000 0.998 59.530 C12H15NO2 [M + H]+ C12H16NO2+ VASUQTGZAPZKFK InChI=1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline CC1=NCCC2=CC(=C(C=C12)OC)OC 1.600 101683365;22652 COCONUT:(CNP0247590);CHEBI:(181377);SUPERNATURAL:(SN0385270);PUBCHEM:(101683365 22652);DSSTox:(DTXSID00786539 DTXSID80197068);LOTUS:(Q72468030);GNPS:(CCMSLIB00000079420);PUBMED:(null) 137710538850 206.118 191 3.180 731119526040497544 731117573633867518 801 +1 1 0.123 0.123 -216.086 1.000 1.000 129.645 C21H16N2O5 [M + H]+ C21H17N2O5+ BVZHOEHHDILWQC InChI=1S/C21H16N2O5/c24-19(12-11-16-4-3-13-28-16)23-18-6-2-1-5-17(18)20(25)22-15-9-7-14(8-10-15)21(26)27/h1-13H,(H,22,25)(H,23,24)(H,26,27) 4-{2-[3-(furan-2-yl)prop-2-enamido]benzamido}benzoic acid C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(=O)O)NC(=O)C=CC3=CC=CO3 3.200 1789262;1789263;3826868 COCONUT:(CNP0170586);SUPERNATURAL:(SN0036997);PUBCHEM:(1789262 1789263 3826868) 3145730 377.114 191 3.184 731119426719378458 731117573675810562 802 +1 1 0.081 0.081 -254.694 1.000 0.991 72.802 C18H17N3O3 [M + H]+ C18H18N3O3+ ZNUYUPYDEOLMHT InChI=1S/C18H17N3O3/c1-12(22)20-13-4-2-5-14(10-13)21-18(23)11-24-17-7-3-6-16-15(17)8-9-19-16/h2-10,19H,11H2,1H3,(H,20,22)(H,21,23) N-(3-acetamidophenyl)-2-(1H-indol-4-yloxy)acetamide CC(=O)NC1=CC(=CC=C1)NC(=O)COC2=CC=CC3=C2C=CN3 2.100 29147689 COCONUT:(CNP0393450);SUPERNATURAL:(SN0475485);PUBCHEM:(29147689) 3145730 324.135 192 3.194 731119161974909194 731117573713559302 803 +1 2 0.066 0.066 -698.712 0.102 0.106 68.181 C30H47N7O8 [M + H]+ C30H48N7O8+ SNVXWNUHSWEYEN InChI=1S/C30H47N7O8/c1-17(2)12-21(36-28(42)20(10-11-24(32)38)34-25(39)15-31)27(41)33-16-26(40)35-22(13-18(3)4)29(43)37-23(30(44)45)14-19-8-6-5-7-9-19/h5-9,17-18,20-23H,10-16,31H2,1-4H3,(H2,32,38)(H,33,41)(H,34,39)(H,35,40)(H,36,42)(H,37,43)(H,44,45) (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[(2-azaniumylacetyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)CN -0.155 72199751;24860530 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(72199751 24860530);PUBMED:(null) 16777282 634.355 192 3.194 731119568549768783 731117573751308042 804 +1 1 0.193 0.193 -165.672 1.000 0.997 132.728 C14H18O11 [M + H]+ C14H19O11+ AYOYNNVXMKEIHI InChI=1S/C14H18O11/c15-4-14(23)12(21)11(20)10(19)8(25-14)3-24-13(22)5-1-6(16)9(18)7(17)2-5/h1-2,8,10-12,15-21,23H,3-4H2 7-O-Galloyl-alpha-D-altro-2-heptulo pyranose C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)(CO)O)O)O)O -2.300 16756810 PUBCHEM:(16756810) 2 363.093 192 3.196 731119433577065520 731117573793251086 805 +1 1 0.101 0.101 -445.145 1.000 0.988 48.363 C19H25NO8 [M + H]+ C19H26NO8+ GWMMTXPUFREJAY InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3 ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O 0.400 101630361;131751633 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0305605);HMDB:(HMDB0034873);CHEBI:(190835);SUPERNATURAL:(SN0117205);FooDB:(FDB013447);PUBCHEM:(101630361 131751633);DSSTox:(DTXSID401211606);PUBCHEMANNOTATIONDRUG:(null) 138029301802 396.166 192 3.200 731119607330303901 731117573868748566 807 +1 1 0.030 0.030 -444.963 0.970 0.974 65.228 C28H39NO14 [M + H]+ C28H40NO14+ VTLGVIYQBIZVEP InChI=1S/C28H39NO14/c1-5-18-25(43-26-22(41-15(2)3)28(37,38)21(32)20(13-31)42-26)40-14-19(24(35)39-4)27(18,36)7-6-16-10-17(23(33)34)12-29(11-16)8-9-30/h5-7,10,12,14-15,18,20-22,25-26,30-32,36-38H,1,8-9,11,13H2,2-4H3,(H,33,34) CC(C)OC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)(C=CC3=CC(=CN(C3)CCO)C(=O)O)O)C=C -1.200 163172069;163172070;163172071;163172072;163172073;163172074 COCONUT:(CNP0471600);PUBCHEM:(163172069 163172070 163172071 163172072 163172073 163172074) 2097154 614.245 192 3.200 731119611260366772 731117573906497306 808 +1 1 0.033 0.033 -321.265 1.000 0.997 111.794 C18H17N3O4 [M + H]+ C18H18N3O4+ CYJDLMURDMXSHZ InChI=1S/C18H17N3O4/c22-16-10-12(11-21(16)13-6-2-1-3-7-13)17(23)19-15-9-5-4-8-14(15)18(24)20-25/h1-9,12,25H,10-11H2,(H,19,23)(H,20,24) N-(2((Hydroxyamino)carbonyl)phenyl)-5-oxo-1-phenyl-3-pyrrolidinecarboxamide C1C(CN(C1=O)C2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)NO 1.200 217790 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(217790);DSSTox:(DTXSID00960236) 137506062338 340.130 192 3.200 731119156908189951 731117573948440350 809 +1 1 0.069 0.069 -400.921 1.000 0.884 113.700 C17H29NO10 [M + H]+ C17H30NO10+ HNEHIAKMTHNOMH InChI=1S/C17H29NO10/c1-3-17(2,6-18)15-13(24)11(22)10(21)8(27-15)5-26-16-14(25)12(23)9(20)7(4-19)28-16/h7-16,19-25H,3-5H2,1-2H3 2-methyl-2-[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]butanenitrile CCC(C)(C#N)C1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O -3.200 162989375;162989376 COCONUT:(CNP0262274);SUPERNATURAL:(SN0130160);PUBCHEM:(162989375 162989376);LOTUS:(Q105030824) 271581186 408.187 193 3.212 731119169809869099 731117573986189090 810 +1 1 0.250 0.293 -190.157 1.000 0.996 75.914 C15H23NO9 [M + H]+ C15H24NO9+ SDYUFOBSNZFKRM InChI=1S/C15H23NO9/c1-23-14-7(18)4-8(6(2-3-16)10(14)19)24-15-13(22)12(21)11(20)9(5-17)25-15/h2,7-15,17-22H,4-5H2,1H3 2-(2,4-dihydroxy-3-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene)acetonitrile COC1C(CC(C(=CC#N)C1O)OC2C(C(C(C(O2)CO)O)O)O)O -3.800 101077118;5375609;101948147;10248022;608366 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0268492);HMDB:(HMDB0041208);CHEBI:(172591);SUPERNATURAL:(SN0342874);FooDB:(FDB021107);PUBCHEM:(101077118 5375609 101948147 10248022 608366);DSSTox:(DTXSID101315041);LOTUS:(Q104253429);PUBCHEMANNOTATIONDRUG:(null) 138297737258 362.145 193 3.219 731119213225109985 731117574023937830 811 +1 1 0.365 0.365 -150.764 1.000 0.274 33.678 C15H16O10 [M + H3N + H]+ C15H20NO10+ LWEUFDJHDOPWFE InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24) 2,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexanedioic acid C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O -0.800 14104337;162989986;162989987;145994453 COCONUT:(CNP0262936);SUPERNATURAL:(SN0217064);PUBCHEM:(14104337 162989986 162989987 145994453) 3145730 374.109 193 3.222 731119171340790071 731117574065880874 812 +1 1 0.147 0.147 -314.494 0.990 0.914 15.920 C26H40O17 [M + Na]+ C26H40NaO17+ ASDOWCHSFUIEHY InChI=1S/C26H40O17/c1-9-15(30)18(33)21(36)26(40-9)43-23-17(32)14(8-39-24-20(35)19(34)16(31)13(7-27)41-24)42-25(22(23)37)38-5-4-10-2-3-11(28)12(29)6-10/h2-3,6,9,13-37H,4-5,7-8H2,1H3 2-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl}oxy)-6-methyloxane-3,4,5-triol CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O -4.000 101423409;16755539;73323446 COCONUT:(CNP0214422);SUPERNATURAL:(SN0013925);PUBCHEM:(101423409 16755539 73323446);LOTUS:(Q104917756) 271581186 647.216 193 3.222 731119181360982366 731117574145572658 814 +1 2 -Infinity -Infinity -402.058 0.198 0.222 43.898 C32H28F3N3O8 [M + K]+ C32H28F3KN3O8+ KMFBIJLHRRRCBN InChI=1S/C32H28F3N3O8/c1-17-25(37-28(41)19-8-7-9-20(14-19)45-16-24(39)46-31(2,3)4)23-10-5-6-13-38(23)26(17)27(40)18-11-12-22(21(15-18)29(42)43)36-30(44)32(33,34)35/h5-15H,16H2,1-4H3,(H,36,44)(H,37,41)(H,42,43) 5-[2-Methyl-1-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid CC1=C(N2C=CC=CC2=C1NC(=O)C3=CC(=CC=C3)OCC(=O)OC(C)(C)C)C(=O)C4=CC(=C(C=C4)NC(=O)C(F)(F)F)C(=O)O 6.600 87261227 PUBCHEM:(87261227) 2 678.146 193 3.222 731119278148741750 731117574221070138 816 +1 3 0.051 0.051 -132.895 0.013 0.027 46.645 C26H38O17 [M + Na]+ C26H38NaO17+ WVKBKEJLERMVOF InChI=1S/C26H38O17/c1-11(27)35-9-17-19(33-7)21(37-13(3)29)24(40-16(6)32)26(42-17)43-20-18(10-36-12(2)28)41-25(34-8)23(39-15(5)31)22(20)38-14(4)30/h17-26H,9-10H2,1-8H3 Methyl 2-O,3-O,6-O-triacetyl-4-O-(2-O,3-O,6-O-triacetyl-4-O-methyl-beta-D-glucopyranosyl)-D-glucopyranoside CC(=O)OCC1C(C(C(C(O1)OC2C(OC(C(C2OC(=O)C)OC(=O)C)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC -0.800 101751575 PUBCHEM:(101751575) 2 645.201 193 3.222 731119292325489329 731117574103629614 813 +1 1 -Infinity -Infinity -549.705 1.000 1.000 55.891 C26H34N2O16 [M + K]+ C26H34KN2O16+ DYFLXRJSODBNCV InChI=1S/C26H34N2O16/c29-7-13-17(34)18(35)21(38)26(43-13)44-22-14(8-30)42-24(20(37)19(22)36)28-12-4-2-1-3-9(12)10(23(28)39)5-15(31)27-11(25(40)41)6-16(32)33/h1-4,10-11,13-14,17-22,24,26,29-30,34-38H,5-8H2,(H,27,31)(H,32,33)(H,40,41) OxIAA-Asp-N-Glc-Glc C1=CC=C2C(=C1)C(C(=O)N2C3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)CC(=O)NC(CC(=O)O)C(=O)O -4.900 126961087;126961088 PUBCHEMANNOTATIONBIO;METACYC:(CPD-9603);PLANTCYC:(CPD-9603);PUBCHEM:(126961087 126961088);PUBCHEMANNOTATIONDRUG 50464770 669.151 193 3.222 731119704583631515 731117574183321398 815 +1 1 0.082 0.082 -454.768 1.000 0.955 64.618 C17H24N2O4 [M + H]+ C17H25N2O4+ IJYQXBOXYLCSKO InChI=1S/C17H24N2O4/c1-22-14-8-7-12(11-15(14)23-2)9-10-18-16(20)17(21)19-13-5-3-4-6-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,20)(H,19,21) N-cyclopentyl-N-(3,4-dimethoxyphenethyl)ethanediamide COC1=C(C=C(C=C1)CCNC(=O)C(=O)NC2CCCC2)OC 2.400 4550942 SUPERNATURAL:(SN0147652);PUBCHEM:(4550942) 1048578 321.181 193 3.223 731119162985736469 731117574258818878 817 +1 1 0.451 0.451 -126.867 1.000 0.882 48.091 C15H16O10 [M + H]+ C15H17O10+ LWEUFDJHDOPWFE InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24) 2,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexanedioic acid C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O -0.800 14104337;162989986;162989987;145994453 COCONUT:(CNP0262936);SUPERNATURAL:(SN0217064);PUBCHEM:(14104337 162989986 162989987 145994453) 3145730 357.082 193 3.223 731119165477153056 731117574296567618 818 +1 1 0.117 0.117 -353.753 0.992 0.973 36.831 C19H33NO10 [M + H]+ C19H34NO10+ TUYMHTFTFVEBCM InChI=1S/C19H33NO10/c1-10(22)20-5-3-7-27-18-15(24)13-9-28-19(18)30-17-12(8-21)29-11(4-2-6-26-13)14(23)16(17)25/h11-19,21,23-25H,2-9H2,1H3,(H,20,22) N-[3-[[(1S,6R,11R,13R,14R,15R,16S,17R)-14,15,16-trihydroxy-13-(hydroxymethyl)-2,4,7,12-tetraoxatricyclo[9.2.2.23,6]heptadecan-17-yl]oxy]propyl]acetamide CC(=O)NCCCOC1C(C2COC1OC3C(OC(CCCO2)C(C3O)O)CO)O -2.800 71076291 PUBCHEM:(71076291) 2 436.219 193 3.224 731119175849666888 731117574338510662 819 +1 1 0.924 0.924 -105.559 1.000 0.626 41.240 C15H16O10 [M + Na]+ C15H16NaO10+ LWEUFDJHDOPWFE InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24) 2,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexanedioic acid C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O -0.800 14104337;162989986;162989987;145994453 COCONUT:(CNP0262936);SUPERNATURAL:(SN0217064);PUBCHEM:(14104337 162989986 162989987 145994453) 3145730 379.064 194 3.225 731119180438235475 731117574376259402 820 +1 1 0.675 0.698 -116.918 1.000 0.997 124.221 C18H19NO3 [M + H]+ C18H20NO3+ PNJUPRNTSWJWAX InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3 Glaziovine CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)O)OC 2.200 65631;73426;442245 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0252740);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(65631);SUPERNATURAL:(SN0290158);MESH:(65631);PUBCHEM:(65631 73426 442245);COCONUT:(CNP0222955);NORMAN:(NS00045136);METACYC:(CPD-20725);CHEBI:(5376);KEGG:(C09457);DSSTox:(DTXSID001031822 DTXSID90864739);LOTUS:(Q27106741 Q81986394 Q104397686);PUBMED:(null);KNAPSACK:(PNJUPRNTSWJWAX-UHFFFAOYSA-N) 137798879614 298.144 194 3.230 731119186792606057 731117574422396750 821 +1 1 0.056 0.056 -298.205 1.000 1.000 171.319 C27H45N3O12 [M + K]+ C27H45KN3O12+ BTFWOUMUXGNKPG InChI=1S/C27H45N3O12/c1-16(31)30-22-24(40-19(4)34)23(39-18(3)33)20(15-38-17(2)32)41-25(22)37-14-13-28-21(35)11-9-8-10-12-29-26(36)42-27(5,6)7/h20,22-25H,8-15H2,1-7H3,(H,28,35)(H,29,36)(H,30,31) N-[2-[3-O,4-O,6-O-Triacetyl-2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyloxy]ethyl]-6-(tert-butyloxycarbonylamino)hexanamide CC(=O)NC1C(C(C(OC1OCCNC(=O)CCCCCNC(=O)OC(C)(C)C)COC(=O)C)OC(=O)C)OC(=O)C 0.100 101243814 PUBCHEM:(101243814) 2 642.261 194 3.231 731119257017838115 731117574464339794 822 +1 1 0.131 0.203 -148.714 1.000 0.997 72.193 C11H11N3O2 [M + H]+ C11H12N3O2+ RBMMXLOBIFBZFC InChI=1S/C11H11N3O2/c1-7-4-2-3-5-8(7)14-9(12)6-10(15)13-11(14)16/h2-6H,12H2,1H3,(H,13,15,16) 6-Amino-1-(2-methylphenyl)pyrimidine-2,4-dione CC1=CC=CC=C1N2C(=CC(=O)NC2=O)N 0.700 738285 CHEBI:(183457);PUBCHEM:(738285);PUBMED:(null) 98 218.093 194 3.232 731119189195942271 731117574514671446 823 +1 1 0.573 0.573 -419.286 0.695 0.664 196.823 C23H39N9O10 [M + K]+ C23H39KN9O10+ SNYVGUSXJDPNED InChI=1S/C23H39N9O10/c1-4-5-6-10-7-11(28-31-25)20(41-22-12(29-32-26)14(35)15(36)19(40-22)9(3)33)21(13(10)34)42-23-17(38)16(37)18(39-23)8(2)27-30-24/h8-23,33-38H,4-7H2,1-3H3 (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-6-azido-2-[(2S,5R)-5-[(1S)-1-azidoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4-butyl-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol CCCCC1CC(C(C(C1O)OC2C(C(C(O2)C(C)N=[N+]=[N-])O)O)OC3C(C(C(C(O3)C(C)O)O)O)N=[N+]=[N-])N=[N+]=[N-] 2.500 159757614 PUBCHEM:(159757614) 2 640.246 194 3.233 731119370264046478 731117574560808794 824 +1 1 0.045 0.045 -350.390 0.981 0.996 53.525 C20H31F2N3O5 [M + Na]+ C20H31F2N3NaO5+ UJXRJQDMKIHYLF InChI=1S/C20H31F2N3O5/c1-12(26)24-5-2-13(3-6-24)23-10-16-18(28)19-15(30-16)8-14(29-19)9-17(27)25-7-4-20(21,22)11-25/h13-16,18-19,23,28H,2-11H2,1H3 2-(5-{[(1-acetylpiperidin-4-yl)amino]methyl}-6-hydroxy-hexahydrofuro[3,2-b]furan-2-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethan-1-one CC(=O)N1CCC(CC1)NCC2C(C3C(O2)CC(O3)CC(=O)N4CCC(C4)(F)F)O -0.700 162823006;100664101 COCONUT:(CNP0086410);SUPERNATURAL:(SN0372454);PUBCHEM:(162823006 100664101);PUBMED 3145794 454.211 194 3.241 731119194455599522 731117574598557534 825 +1 1 0.136 0.136 -358.739 1.000 0.999 84.443 C21H29NO11 [M + H]+ C21H30NO11+ CPFRIIXGVXBKPM InChI=1S/C21H29NO11/c23-13-12(8-31-21-18(28)15(25)16(26)19(29)33-21)32-20(17(27)14(13)24)30-6-5-9-7-22-11-4-2-1-3-10(9)11/h1-4,7,12-29H,5-6,8H2 6-({3,4,5-trihydroxy-6-[2-(1H-indol-3-yl)ethoxy]oxan-2-yl}methoxy)oxane-2,3,4,5-tetrol C1=CC=C2C(=C1)C(=CN2)CCOC3C(C(C(C(O3)COC4C(C(C(C(O4)O)O)O)O)O)O)O -2.600 162949186;162949187 COCONUT:(CNP0219806);SUPERNATURAL:(SN0051913);PUBCHEM:(162949186 162949187) 3145730 472.182 194 3.241 731119288647084707 731117574640500578 826 +1 1 0.067 0.067 -310.326 1.000 1.000 165.579 C20H31N5O6S [M + H]+ C20H32N5O6S+ HELGYJHACHUZKQ InChI=1S/C20H31N5O6S/c1-9(26)13-14-11(5-6-21-2)16(15(20(30)31)25(14)19(13)29)32-24-8-10(17(27)22-3)7-12(24)18(28)23-4/h9-14,21,26H,5-8H2,1-4H3,(H,22,27)(H,23,28)(H,30,31) (4R,5S,6S)-3-[(2S,4S)-2,4-bis(methylcarbamoyl)pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-[2-(methylamino)ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid CC(C1C2C(C(=C(N2C1=O)C(=O)O)SN3CC(CC3C(=O)NC)C(=O)NC)CCNC)O -3.700 88378167 PUBCHEM:(88378167) 2 470.206 195 3.242 731119353038039888 731117574682443622 827 +1 1 0.860 0.860 -228.033 0.999 0.940 99.488 C24H31NO9 [M + H]+ C24H32NO9+ XXGHXJLQTAGIQG InChI=1S/C24H31NO9/c1-25-6-5-13-9-19(32-2)17(28)10-14(13)15(25)7-12-3-4-18(16(27)8-12)33-24-23(31)22(30)21(29)20(11-26)34-24/h3-4,8-10,15,20-24,26-31H,5-7,11H2,1-2H3 1beta-[4-(beta-D-Glucopyranosyloxy)-3-hydroxybenzyl]-2-methyl-1,2,3,4-tetrahydro-6-methoxy-7-isoquinolineol CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC 0.900 102452070 PUBCHEM:(102452070) 2 478.208 195 3.242 731119247643568653 731117574724386666 828 +1 1 0.036 0.036 -485.033 0.990 0.843 45.120 C24H31NO7 [M + H]+ C24H32NO7+ IEZDXVZVKWGJRW InChI=1S/C24H31NO7/c1-13-20(26)21(27)22(28)23(31-13)32-19-10-14-6-8-25-9-7-15-4-5-16(29-2)12-24(15,25)17(14)11-18(19)30-3/h4-5,7,10-11,13,16,20-23,26-28H,6,8-9,12H2,1-3H3 Rhamnoerysodine CC1C(C(C(C(O1)OC2=C(C=C3C(=C2)CCN4C35CC(C=CC5=CC4)OC)OC)O)O)O 0.500 162949763;162949764 COCONUT:(CNP0220458);SUPERNATURAL:(SN0143878);PUBCHEM:(162949763 162949764);LOTUS:(Q105112042);KNAPSACK:(IEZDXVZVKWGJRW-UHFFFAOYSA-N) 271581202 446.218 195 3.243 731119256829094424 731117574762135406 829 +1 1 0.889 0.889 -145.165 1.000 1.000 47.063 C15H22N4O3 [M + H]+ C15H23N4O3+ UBMDAKWARMURDL InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19) Feruloylagmatine COC1=C(C=CC(=C1)C=CC(=O)NCCCCN=C(N)N)O 0.972 91825723;46173375;46173376;54344714 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0306244);HMDB:(HMDB0037107);METACYC:(CPD-12236);CHEBI:(86091 75544 86093);SUPERNATURAL:(SN0365912);KEGG:(C18325);MESH:(46173376);FooDB:(FDB016100);PUBCHEM:(91825723 46173375 46173376 54344714);LOTUS:(Q27145385);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858786158 307.177 195 3.248 731119259211459118 731117574799884146 830 +1 1 0.023 0.023 -249.026 0.999 1.000 57.831 C13H11F3N2O6 [M + K]+ C13H11F3KN2O6+ FNRXFKSGOFDHLZ InChI=1S/C13H11F3N2O6/c1-21-5-8(19)11(12(20)22-2)18-17-7-4-10-9(3-6(7)14)23-13(15,16)24-10/h3-4,19H,5H2,1-2H3 methyl (E)-3-hydroxy-4-methoxy-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)diazenyl]but-2-enoate COCC(=C(C(=O)OC)N=NC1=CC2=C(C=C1F)OC(O2)(F)F)O 2.900 136063577;136337108 PUBCHEM:(136063577 136337108) 2 387.020 195 3.248 731119269302954565 731117574841827190 831 +1 1 0.998 0.998 -18.234 1.000 1.000 53.393 C13H18N2O2 [M + H]+ C13H19N2O2+ CJHDBEPXEKGBDW InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17) N-(4-aminobutyl)-3-(4-hydroxyphenyl)prop-2-enamide C1=CC(=CC=C1C=CC(=O)NCCCCN)O 1.000 6439562;131751428;133420 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0192876);HMDB:(HMDB0033461);BloodExposome:(6439561);CHEBI:(70431 182610 168929);SUPERNATURAL:(SN0047251);KEGG:(C18326);FooDB:(FDB011503);PUBCHEM:(6439562 131751428 133420);DSSTox:(DTXSID301315035);LOTUS:(Q104961124 Q27138769);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931882 235.145 195 3.250 731119197337086403 731117574883770234 832 +1 1 0.066 0.066 -204.405 0.993 0.995 65.200 C15H13NO4 [M + H]+ C15H14NO4+ ZKKFVCNYJQHJOB InChI=1S/C15H13NO4/c1-11(17)16-12-7-9-14(10-8-12)20-15(18)19-13-5-3-2-4-6-13/h2-10H,1H3,(H,16,17) 4-Acetamidophenyl phenyl carbonate CC(=O)NC1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2 2.904 28420 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(28420);DSSTox:(DTXSID90169271) 137506062338 272.092 195 3.250 731119295630600890 731117574925713278 833 +1 1 0.262 0.532 -96.539 1.000 1.000 128.711 C11H14O4 [M + H]+ C11H15O4+ DUTVTRPNMVUOIS InChI=1S/C11H14O4/c1-6-9(14-3)5-8(13)10(7(2)12)11(6)15-4/h5,13H,1-4H3 1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethan-1-one CC1=C(C=C(C(=C1OC)C(=O)C)O)OC 2.100 11287272 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0106120);HMDB:(HMDB0041406);CHEBI:(174056);SUPERNATURAL:(SN0076038);FooDB:(FDB021347);PUBCHEM:(11287272);DSSTox:(DTXSID701317702);PUBCHEMANNOTATIONDRUG:(null) 138029301802 211.097 195 3.252 731119200784804299 731117575009599366 835 +1 1 0.416 0.416 -132.309 0.782 0.469 31.344 C17H26O10 [M + Na]+ C17H26NaO10+ GHRNLKSWTKHISE InChI=1S/C17H26O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,7-9,11-14,16-22H,1,4-6H2,2H3 Secologanol COC(=O)C1=COC(C(C1CCO)C=C)OC2C(C(C(C(O2)CO)O)O)O -1.400 14488075;14488076;162938904;162938905;10385705 COCONUT:(CNP0209137);TeroMol:(TKC019001 TKC176374 TKC176373);SUPERNATURAL:(SN0106038);PUBCHEM:(14488075 14488076 162938904 162938905 10385705);LOTUS:(Q105008694 Q104403311);GNPS:(CCMSLIB00000852252);PUBMED;KNAPSACK:(GHRNLKSWTKHISE-UHFFFAOYSA-N) 279973970 413.143 195 3.252 731119310797204195 731117575047348106 836 +1 2 0.098 0.098 -221.622 0.141 0.329 39.468 C19H13Cl2NO3 [M + Na]+ C19H13Cl2NNaO3+ WZJGMWPEYLETSZ InChI=1S/C19H13Cl2NO3/c1-22-15-8-3-2-5-12(15)18(24)17(19(22)25)16(23)10-9-11-13(20)6-4-7-14(11)21/h2-10,24H,1H3 3-[3-(2,6-Dichlorophenyl)prop-2-enoyl]-4-hydroxy-1-methylquinolin-2-one CN1C2=CC=CC=C2C(=C(C1=O)C(=O)C=CC3=C(C=CC=C3Cl)Cl)O 4.700 54680748;54698782 COCONUT:(CNP0460058);SUPERNATURAL:(SN0265637);PUBCHEM:(54680748 54698782) 3145730 396.015 195 3.255 731122609298546009 731117575085096846 837 +1 1 0.806 0.821 -46.704 0.981 0.386 102.404 C14H24O10 [M + H3N + H]+ C14H28NO10+ XULLFWPDLIAXGP InChI=1S/C14H24O10/c1-3-22-13-12(20)11(19)10(18)7(24-13)6-23-9(17)5-14(2,21)4-8(15)16/h7,10-13,18-21H,3-6H2,1-2H3,(H,15,16) 5-[(6-ethoxy-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid CCOC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O -2.700 125416575;125416576;156602899;129009004 COCONUT:(CNP0086885);SUPERNATURAL:(SN0440445);PUBCHEM:(125416575 125416576 156602899 129009004) 3145730 370.172 196 3.260 731122614252019099 731117575127039890 838 +1 1 0.175 0.175 -112.710 1.000 0.500 111.955 C12H18O9 [M + H]+ C12H19O9+ SRMPUFUIXKOQNR InChI=1S/C12H18O9/c13-5-7(15)11(19-3-1-17-9(3)5)21-12-8(16)6(14)10-4(20-12)2-18-10/h3-16H,1-2H2 Daggp C1C2C(O1)C(C(C(O2)OC3C(C(C4C(O3)CO4)O)O)O)O -3.300 53461969;125473 MESH:(125473);PUBCHEM:(53461969 125473);DSSTox:(DTXSID10927219);PUBMED:(null) 137438953542 307.103 196 3.261 731119316581149466 731117575164788630 839 +1 1 0.825 0.857 -34.106 1.000 0.996 98.232 C14H24O10 [M - H2O + H]+ C14H23O9+ XULLFWPDLIAXGP InChI=1S/C14H24O10/c1-3-22-13-12(20)11(19)10(18)7(24-13)6-23-9(17)5-14(2,21)4-8(15)16/h7,10-13,18-21H,3-6H2,1-2H3,(H,15,16) 5-[(6-ethoxy-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid CCOC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O -2.700 125416575;125416576;156602899;129009004 COCONUT:(CNP0086885);SUPERNATURAL:(SN0440445);PUBCHEM:(125416575 125416576 156602899 129009004) 3145730 335.134 196 3.262 731119312877579023 731117575206731674 840 +1 1 0.181 0.181 -101.257 1.000 0.333 104.935 C12H18O9 [M - H2O + H]+ C12H17O8+ BWBYOMWIDCKMAI InChI=1S/C12H18O9/c1-5(14)12(18)2-6(4-19-12)20-11-10(17)9(16)8(15)7(3-13)21-11/h2,7-11,13,15-18H,3-4H2,1H3 CC(=O)C1(C=C(CO1)OC2C(C(C(C(O2)CO)O)O)O)O -2.900 163122060;156581126 COCONUT:(CNP0440209);SUPERNATURAL:(SN0037069);PUBCHEM:(163122060 156581126);LOTUS:(Q110169771) 271581186 289.092 196 3.263 731119274298370641 731117575244480414 841 +1 1 0.011 0.011 -495.290 0.980 0.982 14.209 C17H27N5O6 [M + H]+ C17H28N5O6+ CAVKXZMMDNOZJU InChI=1S/C17H27N5O6/c1-10(20-16(26)11-4-2-6-21(11)13(23)8-18)15(25)19-9-14(24)22-7-3-5-12(22)17(27)28/h10-12H,2-9,18H2,1H3,(H,19,25)(H,20,26)(H,27,28) 1-[2-(2-{[1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}propanamido)acetyl]pyrrolidine-2-carboxylic acid CC(C(=O)NCC(=O)N1CCCC1C(=O)O)NC(=O)C2CCCN2C(=O)CN -4.200 60194388;72678541 COCONUT:(CNP0160398);SUPERNATURAL:(SN0040723);PUBCHEM:(60194388 72678541) 3145730 398.203 196 3.263 731119276018035305 731117575282229154 842 +1 1 0.731 0.760 -66.707 1.000 1.000 37.485 C14H24O10 [M + Na]+ C14H24NaO10+ XULLFWPDLIAXGP InChI=1S/C14H24O10/c1-3-22-13-12(20)11(19)10(18)7(24-13)6-23-9(17)5-14(2,21)4-8(15)16/h7,10-13,18-21H,3-6H2,1-2H3,(H,15,16) 5-[(6-ethoxy-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid CCOC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O -2.700 125416575;125416576;156602899;129009004 COCONUT:(CNP0086885);SUPERNATURAL:(SN0440445);PUBCHEM:(125416575 125416576 156602899 129009004) 3145730 375.127 196 3.263 731119278186490496 731117575319977894 843 +1 1 0.296 0.370 -60.622 1.000 0.500 123.251 C12H20O9 [M - H4O2 + H]+ C12H17O7+ DRHJKGSKCABSKP InChI=1S/C12H20O9/c13-3-6-9(17)10(18)11(19)12(21-6)20-5-2-1-4(14)7(15)8(5)16/h1-2,4-19H,3H2 2-(hydroxymethyl)-6-[(4,5,6-trihydroxycyclohex-2-en-1-yl)oxy]oxane-3,4,5-triol C1=CC(C(C(C1O)O)O)OC2C(C(C(C(O2)CO)O)O)O -3.700 102316972;15235949;10828590 COCONUT:(CNP0172578);SUPERNATURAL:(SN0073340);PUBCHEM:(102316972 15235949 10828590);LOTUS:(Q104987412) 271581186 273.097 196 3.264 731119363423136639 731117575403863982 845 +1 1 0.014 0.014 -247.244 1.000 0.074 144.604 C20H33NO12 [M + H]+ C20H34NO12+ GFRLMFCIHFUQJF InChI=1S/C20H33NO12/c1-12(22)29-11-16-17(30-13(2)23)18(31-14(3)24)19(32-15(4)25)20(33-16)28-10-9-27-8-7-26-6-5-21/h16-20H,5-11,21H2,1-4H3 [(3S,5S,6R)-3,4,5-triacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OCCOCCOCCN)OC(=O)C)OC(=O)C)OC(=O)C -1.924 118011396;77894823;102276529;155320458;70671810 PUBCHEM:(118011396 77894823 102276529 155320458 70671810) 2 480.208 196 3.265 731119309190785746 731117575450001330 846 +1 2 0.840 0.840 -168.120 0.066 0.125 207.016 C26H40O16 [M + H]+ C26H41O16+ PFPXNGNAGDHAEP InChI=1S/C26H40O16/c1-9-15(29)18(32)20(34)24(39-9)38-8-14-17(31)23(42-26-21(35)19(33)16(30)10(2)40-26)22(36)25(41-14)37-6-5-11-3-4-12(27)13(28)7-11/h3-4,7,9-10,14-36H,5-6,8H2,1-2H3 2-[[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)O)O -3.500 431009 PUBCHEM:(431009) 2 609.239 196 3.266 731119354006924125 731117575491944374 847 +1 1 0.243 0.243 -102.815 1.000 1.000 112.835 C12H20O9 [M + H]+ C12H21O9+ DRHJKGSKCABSKP InChI=1S/C12H20O9/c13-3-6-9(17)10(18)11(19)12(21-6)20-5-2-1-4(14)7(15)8(5)16/h1-2,4-19H,3H2 2-(hydroxymethyl)-6-[(4,5,6-trihydroxycyclohex-2-en-1-yl)oxy]oxane-3,4,5-triol C1=CC(C(C(C1O)O)O)OC2C(C(C(C(O2)CO)O)O)O -3.700 102316972;15235949;10828590 COCONUT:(CNP0172578);SUPERNATURAL:(SN0073340);PUBCHEM:(102316972 15235949 10828590);LOTUS:(Q104987412) 271581186 309.118 196 3.266 731119280589826700 731117575575830462 849 +1 1 0.700 0.774 -40.170 1.000 0.967 213.233 C20H30O12 [M + H]+ C20H31O12+ DORPKYRPJIIARM InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3 Verbasoside CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O -1.900 154831760;163003706;163003707;163003708;163003709;13889681;11754080 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0039233);SUPERNATURAL:(SN0071345);MESH:(11754080 13889681);FooDB:(FDB018766);PUBCHEM:(154831760 163003706 163003707 163003708 163003709 13889681 11754080);COCONUT:(CNP0277770);NORMAN:(NS00097618);CHEBI:(165238);DSSTox:(DTXSID701314477);LOTUS:(Q104397541 Q104986159);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(DORPKYRPJIIARM-UHFFFAOYSA-N) 138297999486 463.181 196 3.266 731119296817588933 731117575613579202 850 +1 1 0.052 0.052 -218.518 1.000 1.000 81.090 C14H14O5 [M + H]+ C14H15O5+ GVPKNZKEEGUVAT InChI=1S/C14H14O5/c1-9(8-12(15)16)6-4-3-5-7-11-10(2)13(17)19-14(11)18/h3-7H,8H2,1-2H3,(H,15,16) 3-methyl-8-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)octa-3,5,7-trienoic acid CC1=C(C(=O)OC1=O)C=CC=CC=C(C)CC(=O)O 2.300 162932232;12304520 COCONUT:(CNP0202254);SUPERNATURAL:(SN0116525);PUBCHEM:(162932232 12304520) 3145730 263.091 196 3.266 731119357098126183 731117575533887418 848 +1 1 0.137 0.176 -192.925 1.000 1.000 122.309 C30H22O12 [M + H]+ C30H23O12+ MTZSQGZIJDVDLI InChI=1S/C30H22O12/c31-13-7-18(36)25-23(8-13)42-29(12-2-4-15(33)17(35)6-12)27(28(25)40)26-20(38)9-19(37)24-21(39)10-22(41-30(24)26)11-1-3-14(32)16(34)5-11/h1-9,22,27,29,31-38H,10H2 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)C6=CC(=C(C=C6)O)O 3.800 76511806;89646819;71616774;57327866 COCONUT:(CNP0119035);SUPERNATURAL:(SN0235318);PUBCHEM:(76511806 89646819 71616774 57327866) 3145730 575.120 196 3.267 731119677404541380 731117575655522246 851 +1 1 0.124 0.124 -85.763 1.000 0.333 248.262 C14H14O4 [M + H]+ C14H15O4+ DPZNQXPHRMGJIG InChI=1S/C14H14O4/c1-9(11(3)15)7-5-4-6-8-12-10(2)13(16)18-14(12)17/h4-8H,1-3H3 Graphenone CC1=C(C(=O)OC1=O)C=CC=CC=C(C)C(=O)C 2.000 6443518;139586086;190912 COCONUT:(CNP0346691);SUPERNATURAL:(SN0072366);MESH:(6443518);PUBCHEM:(6443518 139586086 190912);LOTUS:(Q104986802 Q104986803);PUBMED:(null) 271581254 247.097 196 3.268 731119311627676409 731117575697465290 852 +1 1 0.246 0.419 -121.962 1.000 1.000 223.323 C14H20O7 [M + H]+ C14H21O7+ ILRCGYURZSFMEG InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2 Rhodosin C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)O -0.369 118948921;94005082;94005083;94005084;94005085;5321084;42433491;42433492;42433493;42433494;163650254;134694866;4961358;21123711;124300735;124302102;101902326;89616970;70943558;70943580;121481481;10542306;159278;440895;12314920;57997978 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0257463);TeroMol:(TKC103032 TKC092486 TKC103033);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(159278);SUPERNATURAL:(SN0148917);MESH:(159278);FooDB:(FDB011795);PUBCHEM:(118948921 94005082 94005083 94005084 94005085 5321084 42433491 42433492 42433493 42433494 163650254 134694866 4961358 21123711 124300735 124302102 101902326 89616970 70943558 70943580 121481481 10542306 159278 440895 12314920 57997978);COCONUT:(CNP0273681);METACYC:(CPD-13354);PLANTCYC:(CPD-13354);CHEBI:(9009 181593);KEGG:(C06046);DSSTox:(DTXSID4049034);LOTUS:(Q105115402 Q105115396 Q105115407 Q7404463);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ILRCGYURZSFMEG-UHFFFAOYSA-N) 138377562494 301.129 196 3.268 731119429319846949 731117575739408334 853 +1 1 0.050 0.050 -229.763 1.000 0.500 313.955 C14H16O6 [M + H]+ C14H17O6+ KYPPXDNYBXBMEB InChI=1S/C14H16O6/c1-10(15)19-8-13(17)9-20-14(18)7-4-11-2-5-12(16)6-3-11/h2-7,13,16-17H,8-9H2,1H3 3-(acetyloxy)-2-hydroxypropyl 3-(4-hydroxyphenyl)prop-2-enoate CC(=O)OCC(COC(=O)C=CC1=CC=C(C=C1)O)O 1.100 162849847;73189393;13965856 COCONUT:(CNP0111878);SUPERNATURAL:(SN0198932);PUBCHEM:(162849847 73189393 13965856);PUBMED:(null) 3145794 281.102 196 3.268 731119584458764042 731117575819100118 855 +1 1 0.632 0.730 -52.188 1.000 1.000 272.536 C14H20O8 [M + H]+ C14H21O8+ JVOQYXVFJHETKK InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2 2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O -0.792 14158111;6453057;132471663;91220702;71366986 COCONUT:(CNP0229998);HMDB:(HMDB0303789);CHEBI:(181056);SUPERNATURAL:(SN0176466);FooDB:(FDB021686);PUBCHEM:(14158111 6453057 132471663 91220702 71366986);DSSTox:(DTXSID50969991);LOTUS:(Q105135869);GNPS:(CCMSLIB00000855700 CCMSLIB00000855697);PUBMED:(null) 138247409770 317.124 196 3.268 731119687399567922 731117575777157074 854 +1 1 0.430 0.474 -61.801 1.000 0.998 36.952 C15H18O9 [M + Na]+ C15H18NaO9+ WQSDYZZEIBAPIN InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2 1-Caffeoyl-Beta-D-Glucose C1=CC(=C(C=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.600 4484225;161579601;50906161;5281761;129848204;162931863;162931864;162931865;162931866;6124135;89716735;89718972;54444762;123969668;442778;11674551 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0036937 HMDB0302440);BloodExposome:(5281761);SUPERNATURAL:(SN0417434 SN0417435);FooDB:(FDB004606 FDB015906);PUBCHEM:(4484225 161579601 50906161 5281761 129848204 162931863 162931864 162931865 162931866 6124135 89716735 89718972 54444762 123969668 442778 11674551);COCONUT:(CNP0201883);METACYC:(CPD-16550);PLANTCYC:(CPD-16550);CHEBI:(614 167992);KEGG:(C10433);DSSTox:(DTXSID30415188);LOTUS:(Q115783831 Q104200541 Q27105318 Q104393258);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WQSDYZZEIBAPIN-UHFFFAOYSA-N) 138302065018 365.085 196 3.269 731119373271362480 731117575856848858 856 +1 1 0.159 0.159 -120.508 1.000 1.000 220.774 C12H20O8 [M + H]+ C12H21O8+ ZPAFIFVYEFXGJM InChI=1S/C12H20O8/c13-4-7-9(16)10(17)11(18)12(20-7)19-6-3-1-2-5(14)8(6)15/h1,3,5-18H,2,4H2 2-[(5,6-dihydroxycyclohex-2-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1C=CC(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O -2.600 163080122;10108368 COCONUT:(CNP0385914);SUPERNATURAL:(SN0476388);PUBCHEM:(163080122 10108368) 3145730 293.124 196 3.269 731119331462540086 731117575898791902 857 +1 1 0.036 0.036 -415.192 1.000 1.000 136.653 C17H27N7O7 [M + Na]+ C17H27N7NaO7+ UFNVEOYBWMKLMN InChI=1S/C17H27N7O7/c1-7(26)9(18)14(29)22-16(30)23(3)17(2)12-13(19-5-21-17)24(6-20-12)15-11(28)10(27)8(4-25)31-15/h5,7-11,15,25-28H,4,6,18H2,1-3H3,(H,22,29,30) (2S,3R)-2-amino-N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-purin-6-yl]-methylcarbamoyl]-3-hydroxybutanamide CC(C(C(=O)NC(=O)N(C)C1(C2=NCN(C2=NC=N1)C3C(C(C(O3)CO)O)O)C)N)O -4.100 154169432 PUBCHEM:(154169432) 2 464.185 196 3.269 731119721671226242 731117575936540642 858 +1 1 0.290 0.290 -109.485 1.000 0.993 22.197 C16H30O8 [M + Na]+ C16H30NaO8+ BWEHDKNACKAKFC InChI=1S/C16H30O8/c1-5-16(4,7-6-10(18)15(2,3)22)24-14-13(21)12(20)11(19)9(8-17)23-14/h5,9-14,17-22H,1,6-8H2,2-4H3 2-[(6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CC(C)(C(CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O)O)O -1.200 38353233;38353238;102237737;85216188;162894504;11068096;10641593;10893488 COCONUT:(CNP0161788);TeroMol:(TKC019454);SUPERNATURAL:(SN0037158);PUBCHEM:(38353233 38353238 102237737 85216188 162894504 11068096 10641593 10893488);LOTUS:(Q104947170);KNAPSACK:(BWEHDKNACKAKFC-UHFFFAOYSA-N) 279969810 373.184 196 3.269 731119362055793522 731117576016232426 860 +1 1 0.057 0.057 -264.246 0.948 0.779 78.019 C30H22N4O5 [M + K]+ C30H22KN4O5+ MXHNGLBCNPJZIK InChI=1S/C30H22N4O5/c35-27-23-5-1-2-6-24(23)28(36)33(27)17-31-19-9-13-21(14-10-19)39-22-15-11-20(12-16-22)32-18-34-29(37)25-7-3-4-8-26(25)30(34)38/h1-16,31-32H,17-18H2 C1=CC=C2C(=C1)C(=O)N(C2=O)CNC3=CC=C(C=C3)OC4=CC=C(C=C4)NCN5C(=O)C6=CC=CC=C6C5=O 5.000 71673889 COCONUT:(CNP0457687);PUBCHEM:(71673889) 2097154 557.120 196 3.269 731119692915077741 731117575978483686 859 +1 1 0.847 0.847 -113.143 1.000 1.000 136.003 C19H29NO11 [M + H]+ C19H30NO11+ VJQJJLMACGGKEN InChI=1S/C19H29NO11/c20-17(8-4-2-1-3-5-8)31-19-16(27)14(25)12(23)10(30-19)7-28-18-15(26)13(24)11(22)9(6-21)29-18/h1-5,9-19,21-27H,6-7,20H2 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(R)-amino(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC=C(C=C1)C(N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -3.500 131801329 PUBCHEM:(131801329) 2 448.182 196 3.269 731119370318572440 731117576058175470 861 +1 1 0.276 0.341 -95.482 0.985 0.934 50.019 C20H28O12 [M + Na]+ C20H28NaO12+ IPEXIFXOBNTVCE InChI=1S/C20H28O12/c1-8-12(22)14(24)16(26)19(29-8)32-17-15(25)13(23)11(7-21)31-20(17)30-10-6-4-3-5-9(10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3 methyl 2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}benzoate CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=CC=C3C(=O)OC)CO)O)O)O)O)O -1.500 75111096;162916366;45360083 COCONUT:(CNP0185630);NORMAN:(NS00097051);CHEBI:(167750);SUPERNATURAL:(SN0151594);PUBCHEM:(75111096 162916366 45360083);PUBMED:(null) 3407970 483.147 196 3.269 731119414774000627 731117576095924210 862 +1 2 0.100 0.100 -309.122 0.071 0.114 104.043 C18H37N5O9 [M + K]+ C18H37KN5O9+ NLVFBUXFDBBNBW InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2 Tobramycin C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N -6.200 118912247;134300017;124715004;124715005;124715006;124715007;124746729;124746730;67891005;9804613;9934285;6604388;20849286;145081758;76973362;16220018;16394558;16398934;51432351;118421979;129660520;58097828;95858846;95858847;95858849;162893911;125462943;125462944;125462945;125462946;94865134;155070252;145746421;16758168;140820779;92045464;92328112;92328113;92328114;92328115;92331686;92331687;92331688;92331689;70799053;70809331;73265187;129009857;122581308;141657335;71752596;131632463;121277573;132200038;121343178;131839603;132286112;24014406;68150709;68151045;11340303;98114453;98114456;123134053;5496;36294;164800269;90470031;71306742;44120121;44120122;44176766;44452837 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014822);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5496 36294);SUPERNATURAL:(SN0249044);HSDB:(32986-56-4);MESH:(5496 36294);PUBCHEM:(118912247 134300017 124715004 124715005 124715006 124715007 124746729 124746730 67891005 9804613 9934285 6604388 20849286 145081758 76973362 16220018 16394558 16398934 51432351 118421979 129660520 58097828 95858846 95858847 95858849 162893911 125462943 125462944 125462945 125462946 94865134 155070252 145746421 16758168 140820779 92045464 92328112 92328113 92328114 92328115 92331686 92331687 92331688 92331689 70799053 70809331 73265187 129009857 122581308 141657335 71752596 131632463 121277573 132200038 121343178 131839603 132286112 24014406 68150709 68151045 11340303 98114453 98114456 123134053 5496 36294 164800269 90470031 71306742 44120121 44120122 44176766 44452837);COCONUT:(CNP0161114);NORMAN:(NS00003131);METACYC:(CPD-14154);CHEBI:(28864 95186 73678);KEGG:(C00397);DSSTox:(DTXSID8023680 DTXSID80241777);LOTUS:(Q1758380);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137832434542 506.224 196 3.269 731119513310784825 731117576175615994 864 +1 1 0.032 0.032 -337.892 0.917 0.003 28.763 C18H37NO8 [M + H]+ C18H38NO8+ ABLRAGJKLQYRRX InChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2 13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol C(CCC(CO)O)CC(CC(CCCC(C1C(C(C(N1)CO)O)O)O)O)O -1.400 162851931;73095992;11773821 COCONUT:(CNP0114317);SUPERNATURAL:(SN0001123);PUBCHEM:(162851931 73095992 11773821);LOTUS:(Q104908676);PUBMED:(null) 271581250 396.260 196 3.269 731119516376821060 731117576217559038 865 +1 1 0.498 0.705 -79.268 0.976 0.952 21.091 C20H30O12 [M + Na]+ C20H30NaO12+ QIMGUQIHCNDUKU InChI=1S/C20H30O12/c1-8-13(23)15(25)17(27)20(31-8)30-7-12-14(24)16(26)18(28)19(32-12)29-5-4-9-2-3-10(21)11(22)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3 Forsythoside E CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)O)O -2.500 53307072;69634125;69634126;162940642;156612978;76005395 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0210930);SUPERNATURAL:(SN0306326);PUBCHEM:(53307072 69634125 69634126 162940642 156612978 76005395);LOTUS:(Q105221494 Q105221495);KNAPSACK:(QIMGUQIHCNDUKU-UHFFFAOYSA-N) 288358418 485.163 196 3.269 731119730634454024 731117576137867254 863 +1 1 0.720 0.720 -334.808 0.714 0.763 194.695 C24H45NO16 [M + Na]+ C24H45NNaO16+ OXVXLCZHOODMLV InChI=1S/C24H45NO16/c25-5-3-1-2-4-6-36-22-18(34)15(31)20(11(8-27)38-22)41-24-19(35)16(32)21(12(9-28)39-24)40-23-17(33)14(30)13(29)10(7-26)37-23/h10-24,26-35H,1-9,25H2 6-Aminohexyl 4-O-(4-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)-beta-D-glucopyranoside C(CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)CCN -5.900 10100158 PUBCHEM:(10100158) 2 626.266 196 3.269 731119484495916191 731117576259502082 866 +1 1 0.204 0.204 -176.374 1.000 0.333 271.276 C14H16O5 [M + H]+ C14H17O5+ PKDNRNGILXMLIA InChI=1S/C14H16O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5-7H,1-4H3,(H,15,16) Infectopyrone CC1=C(C=C(OC1=O)C(=CC(=CC(=O)O)C)C)OC 2.700 101379192;74192695;23846554;11043633 COCONUT:(CNP0144072);SUPERNATURAL:(SN0287576);PUBCHEM:(101379192 74192695 23846554 11043633);DSSTox:(DTXSID901017506);LOTUS:(Q77420309 Q104194928 Q77386267) 137710534658 265.107 196 3.269 731119571880046191 731117576410497030 867 +1 1 0.027 0.027 -273.714 0.242 0.053 5.696 C25H24N4O3S [M + K]+ C25H24KN4O3S+ KGGHSILNBGUJEN InChI=1S/C25H24N4O3S/c1-17(24(30)26-18-9-5-4-6-10-18)33-25-28-27-23(21-11-7-8-12-22(21)32-3)29(25)19-13-15-20(31-2)16-14-19/h4-17H,1-3H3,(H,26,30) (2S)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide CC(C(=O)NC1=CC=CC=C1)SC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=CC=C4OC 4.800 3167869;1139959;1139961 PUBCHEMANNOTATIONBIO;PUBCHEM:(3167869 1139959 1139961);PUBMED 16777282 499.122 196 3.271 731119517601557844 731117576448245770 871 +1 1 0.628 0.800 -90.800 1.000 1.000 178.851 C20H28O12 [M + H]+ C20H29O12+ UWLPIOSXACWYDZ InChI=1S/C20H28O12/c1-7-13(23)15(25)17(27)19(30-7)28-6-12-14(24)16(26)18-20(32-12)29-5-11(31-18)8-2-3-9(21)10(22)4-8/h2-4,7,11-27H,5-6H2,1H3 2-{[2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methoxy}-6-methyloxane-3,4,5-triol CC1C(C(C(C(O1)OCC2C(C(C3C(O2)OCC(O3)C4=CC(=C(C=C4)O)O)O)O)O)O)O -2.600 162853590;162853591 COCONUT:(CNP0116277);SUPERNATURAL:(SN0381949);PUBCHEM:(162853590 162853591) 3145730 461.166 196 3.271 731119383966837714 731117576532131858 873 +1 1 0.449 0.449 -128.487 0.998 0.451 193.067 C20H31NO12 [M + H]+ C20H32NO12+ PAMHVDALJVMRJT InChI=1S/C20H31NO12/c21-4-3-8-1-2-9(30-19-17(28)15(26)13(24)11(6-22)32-19)10(5-8)31-20-18(29)16(27)14(25)12(7-23)33-20/h1-2,5,11-20,22-29H,3-4,6-7,21H2 3,4-Bis(beta-D-glucopyranosyloxy)benzeneethanamine C1=CC(=C(C=C1CCN)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O -3.100 101239090 PUBCHEM:(101239090) 2 478.193 196 3.271 731119417307360254 731117576574074902 874 +1 2 0.035 0.035 -412.872 0.011 0.162 50.162 C26H27N5O3 [M + H]+ C26H28N5O3+ CCSCCHWFDTVWIO InChI=1S/C26H27N5O3/c32-26(29-25-12-13-27-31(25)20-6-2-1-3-7-20)28-23-10-11-24(22-9-5-4-8-21(22)23)34-19-16-30-14-17-33-18-15-30/h1-13H,14-19H2,(H2,28,29,32) 1-(1-Phenyl-1H-pyrazole-5-yl)-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea C1COCCN1CCOC2=CC=C(C3=CC=CC=C32)NC(=O)NC4=CC=NN4C5=CC=CC=C5 3.700 10863432 PUBCHEMANNOTATIONBIO;PUBCHEM:(10863432);PUBMED 16777282 458.218 196 3.273 731119442590624861 731117576695709726 877 +1 1 0.082 0.082 -379.123 0.949 0.948 33.149 C37H40N2O9S2 [M + H]+ C37H41N2O9S2+ CUBRDDBWRBRJIH InChI=1S/C37H40N2O9S2/c1-19-15-20(2)35(50(45,46)47)21(3)32(19)39-25-17-27(31(38)30-29(25)33(40)23-11-9-10-12-24(23)34(30)41)48-26-14-13-22(16-28(26)49(42,43)44)37(7,8)18-36(4,5)6/h9-17,39H,18,38H2,1-8H3,(H,42,43,44)(H,45,46,47) 3-((4-Amino-9,10-dihydro-9,10-dioxo-3-(sulpho-4-(1,1,3,3-tetramethylbutyl)phenoxy)-1-anthryl)amino)-2,4,6-trimethylbenzenesulphonic acid CC1=CC(=C(C(=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)OC5=C(C=C(C=C5)C(C)(C)CC(C)(C)C)S(=O)(=O)O)C)S(=O)(=O)O)C 8.400 3017706 NORMAN:(NS00020259 NS00086296);PUBCHEM:(3017706);DSSTox:(DTXSID40994111) 137439215618 721.228 197 3.276 731119451897785448 731117576737652770 878 +1 2 0.011 0.011 -262.733 0.013 0.003 127.304 C11H16N4O6S [M + K]+ C11H16KN4O6S+ YKFXURYKPMYFFG InChI=1S/C11H16N4O6S/c1-22-5-4-9(11(16)17)13-12-8-3-2-7(14(18)19)6-10(8)15(20)21/h2-3,6,12-13,16-19H,4-5H2,1H3 2-[2-[4-(Dihydroxyamino)-2-nitrophenyl]hydrazinyl]-4-methylsulfanylbut-1-ene-1,1-diolate CSCCC(=C(O)O)NNC1=C(C=C(C=C1)N(O)O)[N+](=O)[O-] 2.300 163152003;163174609 COCONUT:(CNP0473255);SUPERNATURAL:(SN0419367);PUBCHEM:(163152003 163174609) 3145730 371.043 197 3.276 731119467391544437 731117576775401510 879 +1 1 0.161 0.161 -156.357 1.000 1.000 186.982 C21H32O10 [M + H]+ C21H33O10+ ULAUIMDDCUDRFX InChI=1S/C21H32O10/c1-10(2)5-15(24)31-20-16-11(6-22)3-4-13(16)12(8-28-20)9-29-21-19(27)18(26)17(25)14(7-23)30-21/h3,8,10,13-14,16-23,25-27H,4-7,9H2,1-2H3 Penstemide CC(C)CC(=O)OC1C2C(CC=C2CO)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O -1.400 163010786;163010787;14251682;14251683 COCONUT:(CNP0285858);TeroMol:(TKC187902 TKC187903 TKC187901);SUPERNATURAL:(SN0373271);PUBCHEM:(163010786 163010787 14251682 14251683);LOTUS:(Q105274995 Q105274996 Q104392295);KNAPSACK:(ULAUIMDDCUDRFX-UHFFFAOYSA-N) 279969810 445.208 197 3.280 731119489688464569 731117576934785074 883 +1 1 0.042 0.042 -609.632 0.975 0.980 96.038 C22H33N5O11 [M + K]+ C22H33KN5O11+ DTPCZPXFOQSQNC InChI=1S/C22H33N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h2,7-8,10-11,13-18,21-22,28-35H,3-6H2,1H3,(H,23,24,25) Zeatin-9-Glucoside-O-Glucoside CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(C(O3)CO)O)O)O)COC4C(C(C(C(O4)CO)O)O)O -3.320 74413645;163052638;25245008 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0337006);METACYC:(CPD-4622);PLANTCYC:(CPD-4622);SUPERNATURAL:(SN0075117);PUBCHEM:(74413645 163052638 25245008);LOTUS:(Q110202091 Q104988964);PUBCHEMANNOTATIONDRUG;PUBMED;KNAPSACK:(DTPCZPXFOQSQNC-UHFFFAOYSA-N) 322046034 582.183 197 3.283 731119636044509256 731117576976728118 884 +1 1 0.058 0.058 -335.593 1.000 1.000 84.465 C11H11NO7S [M + K]+ C11H11KNO7S+ WPJJXVNETDTTMH InChI=1S/C11H11NO7S/c13-10(12-7-11(14)15)5-4-8-2-1-3-9(6-8)19-20(16,17)18/h1-6H,7H2,(H,12,13)(H,14,15)(H,16,17,18) 3-Hydroxycinnamoylglycine sulfate C1=CC(=CC(=C1)OS(=O)(=O)O)C=CC(=O)NCC(=O)O 0.300 157010380 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0304916);PUBCHEM:(157010380) 16777226 339.988 197 3.283 731119468544978046 731117577018671162 885 +1 1 0.458 0.458 -257.680 1.000 1.000 64.471 C22H25NO7 [M + H]+ C22H26NO7+ BANFZXCWRVMVFX InChI=1S/C22H25NO7/c1-2-12-3-5-13(6-4-12)7-14-9-17(16(25)8-15(14)10-23)29-22-21(28)20(27)19(26)18(11-24)30-22/h3-6,8-9,18-22,24-28H,2,7,11H2,1H3 2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile CCC1=CC=C(C=C1)CC2=CC(=C(C=C2C#N)O)OC3C(C(C(C(O3)CO)O)O)O 1.800 118142511;57336131 PUBCHEM:(118142511 57336131) 2 416.171 197 3.288 731119638972133511 731117577069002814 886 +1 3 0.007 0.007 -522.732 0.015 0.013 58.101 C30H27N3O8 [M + Na]+ C30H27N3NaO8+ TZSWGMCXYLZDDB InChI=1S/C30H27N3O8/c1-32(28(35)18-7-5-4-6-8-18)14-13-19-15-24-26(41-17-40-24)25(39-3)22(19)16-23-27(34)31-30(37)33(29(23)36)20-9-11-21(38-2)12-10-20/h4-12,15-16H,13-14,17H2,1-3H3,(H,31,34,37) N-[2-(7-methoxy-6-{[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide CN(CCC1=CC2=C(C(=C1C=C3C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)OC)OC)OCO2)C(=O)C5=CC=CC=C5 3.900 16397559;3809116 COCONUT:(CNP0244401);SUPERNATURAL:(SN0364528);PUBCHEM:(16397559 3809116) 3145730 580.167 198 3.293 731119707293151946 731117577110945858 887 +1 1 0.924 0.965 -40.982 1.000 0.999 92.924 C16H17NO3 [M + H]+ C16H18NO3+ WZRCQWQRFZITDX InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 Higenamine C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O 2.200 25201847;25271756;114840;440927;440988;44229138 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033103);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(114840 165901);SUPERNATURAL:(SN0424334);MESH:(114840 44229138);FooDB:(FDB011099 FDB011811);PUBCHEM:(25201847 25271756 114840 440927 440988 44229138);COCONUT:(CNP0190886);NORMAN:(NS00068064);METACYC:(23S-rRNA-8-methyladenine2503 Apocarotenoids Aromatic-glucosinolates CPD0-2368 CPD-18669 CPD-21764 DIPHTHAMIDE Man7GlcNAc2-protein-A123B2 Microcins R-NORCOCLAURINE S-NORCOCLAURINE);PLANTCYC:(S-NORCOCLAURINE);CHEBI:(27751 58482 18418 17729 58253);KEGG:(C06346 C06347 C06160);DSSTox:(DTXSID00331543 DTXSID10911673 DTXSID70973974 DTXSID90331552);LOTUS:(Q5754240 Q27103301 Q27102564);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WZRCQWQRFZITDX-UHFFFAOYSA-N) 138369436030 272.129 198 3.299 731119491244551364 731117577165471814 888 +1 1 0.595 0.758 -15.863 1.000 1.000 131.459 C30H26O12 [M + H]+ C30H27O12+ XFZJEEAOWLFHDH InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 Endotelon C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 2.400 154831900;17751036;101022208;101022210;101236696;101416648;102509284;161700777;9959902;53298518;155563529;146637237;5320711;154040150;154497278;102012878;102150301;137425833;102328562;102328563;101986441;101990388;162922582;126736033;92252675;92252677;3246477;25185422;10303632;143283324;12967793;164090910;164090911;164090912;11180720;11250133;11342217;11399041;149207949;13269082;13269084;13269085;13269086;13269087;13269088;13269089;13269090;13269091;13269092;122738;130556;146798;147299;360757;442677;12109519;44318001;24823045 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013690 HMDB0029754 HMDB0033973 HMDB0033974 HMDB0037968);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(146798 11250133 130556 147299 122738);LIPIDMAPS:(LMPK12030001 LMPK12030002 LMPK12030003 LMPK12030004);SUPERNATURAL:(SN0429178);MESH:(122738 130556 146798 9959902 11250133);FooDB:(FDB000958 FDB012204 FDB012205 FDB012206 FDB016771 FDB017144 FDB021688);PUBCHEM:(154831900 17751036 101022208 101022210 101236696 101416648 102509284 161700777 9959902 53298518 155563529 146637237 5320711 154040150 154497278 102012878 102150301 137425833 102328562 102328563 101986441 101990388 162922582 126736033 92252675 92252677 3246477 25185422 10303632 143283324 12967793 164090910 164090911 164090912 11180720 11250133 11342217 11399041 149207949 13269082 13269084 13269085 13269086 13269087 13269088 13269089 13269090 13269091 13269092 122738 130556 146798 147299 360757 442677 12109519 44318001 24823045);GNPS:(CCMSLIB00000081691);COCONUT:(CNP0192174);NORMAN:(NS00094718 NS00094744);METACYC:(CPD-1981 CPD-7631);CHEBI:(27589 173294 75661 75630 75632 75633);KEGG:(C10238 C17639 C10221);DSSTox:(DTXSID00331902 DTXSID00935146 DTXSID101103141 DTXSID201315456 DTXSID401030238 DTXSID50183357 DTXSID60178193 DTXSID701028797);LOTUS:(Q7247552 Q105327438 Q105327441 Q82096678 Q105327448 Q115972275 Q7247553 Q104252503 Q7247555 Q27145455 Q105327445 Q115971112 Q7247551 Q82911159 Q115971691);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XFZJEEAOWLFHDH-UHFFFAOYSA-N) 140516792702 579.151 198 3.301 731119500623015163 731117577207414858 889 +1 1 0.096 0.096 -169.411 1.000 1.000 113.710 C21H25NO6 [M + H]+ C21H26NO6+ RHVNMBBLWBCLIK InChI=1S/C21H25NO6/c1-23-16-8-13(9-17(24-2)20(16)27-5)7-15(12-22)14-10-18(25-3)21(28-6)19(11-14)26-4/h8-11,15H,7H2,1-6H3 2,3-Bis(3,4,5-trimethoxyphenyl)propanenitrile COC1=CC(=CC(=C1OC)OC)CC(C#N)C2=CC(=C(C(=C2)OC)OC)OC 3.400 613124 PUBCHEM:(613124) 2 388.176 198 3.302 731119532210318769 731117577249357902 890 +1 1 0.125 0.125 -274.168 0.996 0.998 50.718 C17H23N5O3 [M + H]+ C17H24N5O3+ BMUQGFAWBBRWOB InChI=1S/C17H23N5O3/c1-10(2)19-17(24)18-7-13-8-25-9-16-21-14-6-12(20-11(3)23)4-5-15(14)22(13)16/h4-6,10,13H,7-9H2,1-3H3,(H,20,23)(H2,18,19,24) N-[13-({[(propan-2-yl)carbamoyl]amino}methyl)-11-oxa-1,8-diazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8-tetraen-5-yl]acetamide CC(C)NC(=O)NCC1COCC2=NC3=C(N12)C=CC(=C3)NC(=O)C 0.000 75410903;162798359 COCONUT:(CNP0014809);SUPERNATURAL:(SN0029807);PUBCHEM:(75410903 162798359);PUBMED 3145794 346.187 198 3.306 731119541194517982 731117577291300946 891 +1 1 0.378 0.378 -235.128 0.944 0.901 76.281 C18H31NO9 [M + H]+ C18H32NO9+ UPRZHAFEMDYXLD InChI=1S/C18H31NO9/c1-17(2)25-13-9(5-19-8-7-23-10(6-20)12(22)11(8)21)24-16-15(14(13)26-17)27-18(3,4)28-16/h8-16,19-22H,5-7H2,1-4H3 (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]oxane-3,4-diol CC1(OC2C(OC3C(C2O1)OC(O3)(C)C)CNC4COC(C(C4O)O)CO)C -1.400 16115319 PUBCHEM:(16115319) 2 406.208 199 3.309 731119492943244495 731117577333243990 892 +1 1 -Infinity -Infinity -250.167 1.000 1.000 107.249 C13H14FNO7 [M + K]+ C13H14FKNO7+ FHKUMSMYYZZFPK InChI=1S/C13H14FNO7/c1-7-2-9(15(4-11(16)17)5-12(18)19)10(3-8(7)14)22-6-13(20)21/h2-3H,4-6H2,1H3,(H,16,17)(H,18,19)(H,20,21) 4-Methyl-5-fluoro-2-aminophenol-N,N,O-triacetate CC1=CC(=C(C=C1F)OCC(=O)O)N(CC(=O)O)CC(=O)O 1.300 195067 MESH:(195067);PUBCHEM:(195067);DSSTox:(DTXSID80150673);PUBMED:(null) 137438953542 354.040 199 3.309 731119571691302500 731117577379381338 893 +1 1 0.264 0.264 -118.676 1.000 0.997 70.429 C16H24O9 [M + H]+ C16H25O9+ CJQZGOSZRGOGDQ InChI=1S/C16H24O9/c1-22-9-4-7(5-17)11-8(9)2-3-23-15(11)25-16-14(21)13(20)12(19)10(6-18)24-16/h2-4,8-21H,5-6H2,1H3 2-(hydroxymethyl)-6-{[7-(hydroxymethyl)-5-methoxy-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}oxane-3,4,5-triol COC1C=C(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)CO -2.500 163186383;162997828;162997829;100930975 COCONUT:(CNP0271358);TeroMol:(TKC021907);SUPERNATURAL:(SN0047537);PUBCHEM:(163186383 162997828 162997829 100930975);LOTUS:(Q104961551 Q104961548) 279969794 361.150 199 3.310 731119579945692863 731117577421324382 894 +1 1 0.548 0.842 -35.306 1.000 0.500 173.526 C14H20O7 [M + H3N + H]+ C14H24NO7+ ILRCGYURZSFMEG InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2 Rhodosin C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)O -0.369 118948921;94005082;94005083;94005084;94005085;5321084;42433491;42433492;42433493;42433494;163650254;134694866;4961358;21123711;124300735;124302102;101902326;89616970;70943558;70943580;121481481;10542306;159278;440895;12314920;57997978 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0257463);TeroMol:(TKC103032 TKC092486 TKC103033);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(159278);SUPERNATURAL:(SN0148917);MESH:(159278);FooDB:(FDB011795);PUBCHEM:(118948921 94005082 94005083 94005084 94005085 5321084 42433491 42433492 42433493 42433494 163650254 134694866 4961358 21123711 124300735 124302102 101902326 89616970 70943558 70943580 121481481 10542306 159278 440895 12314920 57997978);COCONUT:(CNP0273681);METACYC:(CPD-13354);PLANTCYC:(CPD-13354);CHEBI:(9009 181593);KEGG:(C06046);DSSTox:(DTXSID4049034);LOTUS:(Q105115402 Q105115396 Q105115407 Q7404463);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ILRCGYURZSFMEG-UHFFFAOYSA-N) 138377562494 318.155 199 3.311 731119506948025607 731117577509404774 896 +1 2 0.386 0.386 -238.247 0.187 0.536 64.735 C22H19N3O7 [M + K]+ C22H19KN3O7+ LZQMPAMTTQCYOU InChI=1S/C22H19N3O7/c1-29-20-5-18(11-26)19(10-25-20)31-12-14-4-17(9-24-6-14)22(28)32-13-15-3-16(8-23-7-15)21(27)30-2/h3-11H,12-13H2,1-2H3 (5-Methoxycarbonylpyridin-3-yl)methyl 5-[(4-formyl-6-methoxypyridin-3-yl)oxymethyl]pyridine-3-carboxylate COC1=NC=C(C(=C1)C=O)OCC2=CC(=CN=C2)C(=O)OCC3=CC(=CN=C3)C(=O)OC 1.100 89672352 PUBCHEM:(89672352) 2 476.083 199 3.312 731119557984316939 731117577551347818 897 +1 1 0.006 0.006 -151.740 0.892 0.908 10.221 C15H13F3N4O [M + H]+ C15H14F3N4O+ FOPGBQRLQNCOCD InChI=1S/C15H13F3N4O/c16-15(17,18)10-2-5-11(6-3-10)21-14(23)22-12-4-1-9(8-19)13(20)7-12/h1-8,19H,20H2,(H2,21,22,23) 1-(3-Amino-4-methanimidoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea C1=CC(=CC=C1C(F)(F)F)NC(=O)NC2=CC(=C(C=C2)C=N)N 2.200 155742422 PUBCHEM:(155742422) 2 323.111 199 3.314 731119496806198490 731117577589096558 898 +1 1 0.013 0.014 -448.427 1.000 0.998 56.231 C17H24N2O4 [M + H]+ C17H25N2O4+ QPEHPIVVAWESTM InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-11-9-18(10-12-19)14(15(20)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21) 2-(4-Boc-piperazinyl)-2-phenylacetic acid CC(C)(C)OC(=O)N1CCN(CC1)C(C2=CC=CC=C2)C(=O)O -0.100 7009973;7009974;7146009;7146010;2762217 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(188667);PUBCHEM:(7009973 7009974 7146009 7146010 2762217);DSSTox:(DTXSID40376094) 137506062370 321.181 199 3.314 731119498991430885 731117577626845298 899 +1 2 0.215 0.215 -129.213 0.291 0.108 29.535 C16H24O9 [M + Na]+ C16H24NaO9+ CJQZGOSZRGOGDQ InChI=1S/C16H24O9/c1-22-9-4-7(5-17)11-8(9)2-3-23-15(11)25-16-14(21)13(20)12(19)10(6-18)24-16/h2-4,8-21H,5-6H2,1H3 2-(hydroxymethyl)-6-{[7-(hydroxymethyl)-5-methoxy-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}oxane-3,4,5-triol COC1C=C(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)CO -2.500 163186383;162997828;162997829;100930975 COCONUT:(CNP0271358);TeroMol:(TKC021907);SUPERNATURAL:(SN0047537);PUBCHEM:(163186383 162997828 162997829 100930975);LOTUS:(Q104961551 Q104961548) 279969794 383.132 199 3.317 731119561394286125 731117577668788342 900 +1 1 0.006 0.006 -225.311 1.000 0.494 86.499 C13H27NO9 [M + H]+ C13H28NO9+ XVQSGKRGDBZPDW InChI=1S/C13H27NO9/c14-2-5-16-8-11-19-20-12-9-17-6-7-18-10-13-22-23-21-4-1-3-15/h3H,1-2,4-14H2 3-[2-[2-[2-[2-(2-Aminoethoxy)ethylperoxy]ethoxy]ethoxy]ethoxyperoxy]propanal C(COOOCCOCCOCCOOCCOCCN)C=O -1.900 142467580 PUBCHEM:(142467580) 2 342.176 199 3.317 731119711881720565 731117577706537082 901 +1 1 0.089 0.089 -382.373 0.998 0.907 44.224 C22H27N5O4 [M + Na]+ C22H27N5NaO4+ SCUQPEWAWZLLOO InChI=1S/C22H27N5O4/c1-4-5-6-10-13-26-20(29)17(19(28)24-22(26)31)14-23-18-15(2)25(3)27(21(18)30)16-11-8-7-9-12-16/h7-9,11-12,14,29H,4-6,10,13H2,1-3H3,(H,24,28,31) 5-[[(1,5-Dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione CCCCCCN1C(=C(C(=O)NC1=O)C=NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)O 3.200 659802 CHEBI:(108091);PUBCHEM:(659802);PUBMED:(null) 98 448.195 199 3.324 731119582764265185 731117577786228866 903 +1 1 0.214 0.232 -391.158 0.999 0.839 42.809 C26H35NO8 [M + H]+ C26H36NO8+ YELKLSIRFNKMFQ InChI=1S/C26H35NO8/c1-14-21(28)22(29)23(30)26(34-14)35-16-8-6-15(7-9-16)12-19-18-13-20(31-3)25(33-5)24(32-4)17(18)10-11-27(19)2/h6-9,13-14,19,21-23,26,28-30H,10-12H2,1-5H3 2-methyl-6-{4-[(5,6,7-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}oxane-3,4,5-triol CC1C(C(C(C(O1)OC2=CC=C(C=C2)CC3C4=CC(=C(C(=C4CCN3C)OC)OC)OC)O)O)O 2.000 162894554;10458254;131877051;421848 COCONUT:(CNP0161846);SUPERNATURAL:(SN0448183);PUBCHEM:(162894554 10458254 131877051 421848);DSSTox:(DTXSID00329622);LOTUS:(Q105347295) 137710534658 490.244 200 3.326 731119731225850910 731117577823977606 904 +1 1 0.915 0.915 -12.502 1.000 1.000 74.326 C9H11ClN4 [M + H]+ C9H12ClN4+ UEQZFAGVRGWPDK InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) C1CN(C(=N1)N)CC2=CN=C(C=C2)Cl 0.200 163322097;10130527;10488762;44450229;138396226 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0469000);NORMAN:(NS00000493 NS00114380);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0368407);MESH:(10130527);PUBCHEM:(163322097 10130527 10488762 44450229 138396226);DSSTox:(DTXSID20892904 DTXSID60904691 DTXSID90436011);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137559801926 211.075 200 3.331 731119499863846128 731117577861726346 905 +1 1 0.254 0.254 -284.284 0.996 0.984 82.561 C18H19NO9 [M + H]+ C18H20NO9+ UOUBXYQRPKNNHD InChI=1S/C18H19NO9/c20-9-13-14(21)15(22)16(28-17(23)10-3-1-2-4-10)18(27-13)26-12-7-5-11(6-8-12)19(24)25/h1-8,10,13-16,18,20-22H,9H2 1-O-(4-Nitrophenyl)-beta-D-glucopyranose 2-(2,4-cyclopentadiene-1-carboxylate) C1=CC(C=C1)C(=O)OC2C(C(C(OC2OC3=CC=C(C=C3)[N+](=O)[O-])CO)O)O 0.725 102006784 PUBCHEM:(102006784) 2 394.114 200 3.331 731119508118236439 731117577903669390 906 +1 1 0.768 0.815 -81.947 1.000 0.962 23.449 C15H20O10 [M + Na]+ C15H20NaO10+ CIYLTHWUJCCASO InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3 Syringic Acid Beta-Glucopyranosyl Ester COC1=CC(=CC(=C1O)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O -0.800 163186317;14132345;14132346;162869257 COCONUT:(CNP0133466);TeroMol:(TKC072907);SUPERNATURAL:(SN0046991);MESH:(14132346);PUBCHEM:(163186317 14132345 14132346 162869257);LOTUS:(Q114780246 Q104960668 Q104960663);PUBMED:(null);KNAPSACK:(CIYLTHWUJCCASO-UHFFFAOYSA-N) 279969878 383.096 200 3.334 731119518553664858 731117578016915606 908 +1 1 0.030 0.030 -200.079 1.000 1.000 20.847 C11H12N2O2 [M + Na]+ C11H12N2NaO2+ WBGHUVVRWWHCDW InChI=1S/C11H12N2O2/c14-13(15)8-11-7-10-4-2-1-3-9(10)5-6-12-11/h1-4,8,12H,5-7H2 4-(Nitromethylidene)-1,2,3,5-tetrahydro-3-benzazepine C1CNC(=C[N+](=O)[O-])CC2=CC=CC=C21 2.300 21152105;3045196;73745069 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00075390);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(21152105 3045196 73745069);DSSTox:(DTXSID10897069) 137523101698 227.080 200 3.335 731119519962951026 731117578054664346 909 +1 1 0.996 0.998 -25.823 1.000 1.000 88.782 C11H12N2O2 [M + H]+ C11H13N2O2+ QIVBCDIJIAJPQS InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) Htrp C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 0.720 101365132;4099458;162394691;9990558;6923517;6923516;53462825;155817874;163322618;87528068;16055314;16055538;16217284;16217285;5460842;5460846;5460847;5460853;51037434;51037435;51037436;118264382;129716752;129723314;129843791;129882765;129882951;22525023;22525024;22525025;58478484;58478529;58478567;58478568;58478578;58478580;58478591;58478601;58478603;124202799;102176481;102243993;101738964;101759576;162642150;162642151;59340907;59373185;156612442;156621059;119077376;145705699;3090777;10130455;25240582;25241001;10375724;88162003;12968609;89059443;90793774;153694092;71752878;54230365;54230366;54230367;131698648;123759225;138986914;11063573;158328502;140143507;10608299;10998177;123282542;1148;6305;9060;148495;165635;444881;450586;46783211;12209732;12209735;12209740;12209741;12209743;12209744;12209745;12209747;12209749;12209751;12209752;12209758;122412257;122412258;18728411;71309138;71309644;132562672;132562673;132562674;132562675;132562676 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000929 HMDB0013609 HMDB0030396);MiMeDB:(MMDBc0000170 MMDBc0000781);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(68431579 6923516 3090777 1148 9060 6305);SUPERNATURAL:(SN0306616);HSDB:(73-22-3);MESH:(1148 6305);FooDB:(FDB002250 FDB002251 FDB029595);PUBCHEM:(101365132 4099458 162394691 9990558 6923517 6923516 53462825 155817874 163322618 87528068 16055314 16055538 16217284 16217285 5460842 5460846 5460847 5460853 51037434 51037435 51037436 118264382 129716752 129723314 129843791 129882765 129882951 22525023 22525024 22525025 58478484 58478529 58478567 58478568 58478578 58478580 58478591 58478601 58478603 124202799 102176481 102243993 101738964 101759576 162642150 162642151 59340907 59373185 156612442 156621059 119077376 145705699 3090777 10130455 25240582 25241001 10375724 88162003 12968609 89059443 90793774 153694092 71752878 54230365 54230366 54230367 131698648 123759225 138986914 11063573 158328502 140143507 10608299 10998177 123282542 1148 6305 9060 148495 165635 444881 450586 46783211 12209732 12209735 12209740 12209741 12209743 12209744 12209745 12209747 12209749 12209751 12209752 12209758 122412257 122412258 18728411 71309138 71309644 132562672 132562673 132562674 132562675 132562676);GNPS:(CCMSLIB00003139632 CCMSLIB00003135901 CCMSLIB00003134676);COCONUT:(CNP0167976);NORMAN:(NS00003513 NS00068209 NS00078848 NS00081356);METACYC:(D-TRYPTOPHAN SMA-0000586 TRP);PLANTCYC:(TRP);CHEBI:(32717 32704 32728 32727 57719 64554 16296 27897 32716 16828 32702 57912);KEGG:(C00078 C00525 C00806);DSSTox:(DTXSID0021418 DTXSID0046989 DTXSID00998534 DTXSID10977178 DTXSID30198429 DTXSID40584319 DTXSID5021419 DTXSID50480575 DTXSID601314850 DTXSID60858549 DTXSID80921986 DTXSID901312415);LOTUS:(Q27077125 Q27103394 Q181003);YMDB:(YMDB00126 YMDB00998);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(QIVBCDIJIAJPQS-UHFFFAOYSA-N) 139577465726 205.098 200 3.336 731119520260746617 731117578193076382 910 +1 1 0.069 0.069 -260.947 1.000 1.000 75.762 C9H8ClN3O2S [M + H]+ C9H9ClN3O2S+ PZCFGABYLJCQNF InChI=1S/C9H8ClN3O2S/c1-7-8(16(10,14)15)6-12-13(7)9-4-2-3-5-11-9/h2-6H,1H3 5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-sulfonyl chloride CC1=C(C=NN1C2=CC=CC=N2)S(=O)(=O)Cl 1.600 54595105 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(54595105) 67108866 258.009 200 3.336 731119568503631427 731117578247602338 911 +1 2 0.054 0.054 -260.727 0.012 0.070 40.859 C18H22N8O2 [M + H]+ C18H23N8O2+ VDYARAMMHWMLLR InChI=1S/C18H22N8O2/c19-17(20)25-13-1-3-15(27)11(7-13)9-23-5-6-24-10-12-8-14(26-18(21)22)2-4-16(12)28/h1-4,7-10,27-28H,5-6H2,(H4,19,20,25)(H4,21,22,26) N,N'''-{ethane-1,2-diylbis[nitrilo(E)methylylidene(4-hydroxybenzene-3,1-diyl)]}diguanidine C1=CC(=C(C=C1N=C(N)N)C=NCCN=CC2=C(C=CC(=C2)N=C(N)N)O)O -1.000 137349472 PUBCHEMANNOTATIONBIO;PUBCHEM:(137349472) 16777218 383.193 200 3.337 731119572186230406 731117578285351078 912 +1 1 0.081 0.081 -404.274 1.000 0.996 57.933 C27H35NO14 [M + H]+ C27H36NO14+ CVFZSRPOBLFHKU InChI=1S/C27H35NO14/c1-4-17-24(42-25-21(39-5-2)27(36,37)20(31)19(13-30)41-25)40-14-18(23(34)38-3)26(17,35)7-6-15-10-16(22(32)33)12-28(11-15)8-9-29/h4,6-7,10-12,14,17,19-21,24-25,29-31,35-37H,1,5,8-9,13H2,2-3H3/p+1 CCOC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)(C=CC3=CC(=C[N+](=C3)CCO)C(=O)O)O)C=C -1.290 TeroMol:(TKC164623) 8388608 598.214 201 3.344 731119526191492494 731117578327294122 913 +1 1 0.118 0.118 -270.325 1.000 0.619 74.841 C21H25NO9 [M + H]+ C21H26NO9+ AVOJMJQXYWYUSF InChI=1S/C21H25NO9/c1-29-12-7-5-11(6-8-12)9-22-20(28)16-13(24)3-2-4-14(16)30-21-19(27)18(26)17(25)15(10-23)31-21/h2-8,15,17-19,21,23-27H,9-10H2,1H3,(H,22,28) 2-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide COC1=CC=C(C=C1)CNC(=O)C2=C(C=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O 0.146 10160108 PUBCHEM:(10160108) 2 436.161 201 3.347 731119531841220005 731117578365042862 914 +1 1 0.905 0.951 -100.091 1.000 1.000 63.854 C11H20N2O5 [M + H]+ C11H21N2O5+ MYFMARDICOWMQP InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) Gamma-Glu-Leu CC(C)CC(C(=O)O)NC(=O)CCC(C(=O)O)N -2.400 4524287;7009565;92223192;92223193;139584172;88491002;89124213;89124215;151023 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0011171);MiMeDB:(MMDBc0000446 MMDBc0004599);BloodExposome:(151023);SUPERNATURAL:(SN0238576);MESH:(151023);FooDB:(FDB003617);PUBCHEM:(4524287 7009565 92223192 92223193 139584172 88491002 89124213 89124215 151023);COCONUT:(CNP0259843);METACYC:(CPD-20391);CHEBI:(68433 133038 181242);DSSTox:(DTXSID30948542);LOTUS:(Q27136932);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139375675502 261.145 201 3.348 731119706173272765 731117578402791602 915 +1 1 0.175 0.175 -123.489 1.000 1.000 300.631 C15H20O4 [M + H]+ C15H21O4+ UUKUKOWRPZPCIE InChI=1S/C15H20O4/c1-8-6-14-12(10(3)15(18)19-14)7-13(17)11(8)5-4-9(2)16/h10,12,14H,4-7H2,1-3H3 3,7-dimethyl-6-(3-oxobutyl)-2H,3H,3aH,4H,5H,8H,8aH-cyclohepta[b]furan-2,5-dione CC1C2CC(=O)C(=C(CC2OC1=O)C)CCC(=O)C 0.900 85239885;100973510;100973511;10706730 COCONUT:(CNP0380007);TeroMol:(TKC031429);SUPERNATURAL:(SN0380424);PUBCHEM:(85239885 100973510 100973511 10706730);LOTUS:(Q105279390) 279969794 265.144 201 3.355 731119527516892570 731117578444734646 916 +1 1 0.471 0.471 -141.724 1.000 0.979 30.902 C21H32O10 [M + Na]+ C21H32NaO10+ ULAUIMDDCUDRFX InChI=1S/C21H32O10/c1-10(2)5-15(24)31-20-16-11(6-22)3-4-13(16)12(8-28-20)9-29-21-19(27)18(26)17(25)14(7-23)30-21/h3,8,10,13-14,16-23,25-27H,4-7,9H2,1-2H3 Penstemide CC(C)CC(=O)OC1C2C(CC=C2CO)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O -1.400 163010786;163010787;14251682;14251683 COCONUT:(CNP0285858);TeroMol:(TKC187902 TKC187903 TKC187901);SUPERNATURAL:(SN0373271);PUBCHEM:(163010786 163010787 14251682 14251683);LOTUS:(Q105274995 Q105274996 Q104392295);KNAPSACK:(ULAUIMDDCUDRFX-UHFFFAOYSA-N) 279969810 467.190 202 3.361 731119533829320124 731117578482483386 917 +1 1 0.204 0.204 -125.438 1.000 0.973 114.892 C12H23NO9 [M + H]+ C12H24NO9+ SSCAUTDVMGBARP InChI=1S/C12H23NO9/c1-5(17)13-6(2-14)7(3-15)21-12-11(20)10(19)9(18)8(4-16)22-12/h6-12,14-16,18-20H,2-4H2,1H3,(H,13,17) N-[(2S,3R)-1,4-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]acetamide CC(=O)NC(CO)C(CO)OC1C(C(C(C(O1)CO)O)O)O -4.000 10758394 PUBCHEM:(10758394) 2 326.145 202 3.366 731119540825419219 731117578524426430 918 +1 1 0.113 0.113 -163.512 1.000 0.969 163.320 C16H23NO11 [M + H]+ C16H24NO11+ LTBFYNPACQEBAE InChI=1S/C16H23NO11/c1-8(18)24-7-12-13(25-9(2)19)14(26-10(3)20)15(27-11(4)21)16(28-12)23-6-5-17-22/h5,12-16,22H,6-7H2,1-4H3 2-(Hydroxyimino)ethyl 2-O,3-O,4-O,6-O-tetraacetyl-beta-D-glucopyranoside CC(=O)OCC1C(C(C(C(O1)OCC=NO)OC(=O)C)OC(=O)C)OC(=O)C -1.021 101768214 PUBCHEM:(101768214) 2 406.135 202 3.367 731119540288548295 731117578566369474 919 +1 1 0.398 0.398 -155.204 0.511 0.430 60.742 C12H14N2O3S [M + H]+ C12H15N2O3S+ MVBIQOGEPGBVFH InChI=1S/C12H14N2O3S/c1-4-14(5-2)18(16,17)12-8-6-11(7-9-12)13-10(3)15/h4-9H,1-2H2,3H3,(H,13,15) Acetanilide, 4'-divinylsulfamoyl- CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C=C)C=C 1.748 56270 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(56270);DSSTox:(DTXSID30238632) 137506062338 267.080 202 3.370 731119711915275008 731117578608312518 920 +1 1 0.670 0.670 -96.340 0.999 0.998 50.123 C15H20N6O8 [M + H]+ C15H21N6O8+ UNUYMBPXEFMLNW InChI=1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28) N-[(9-Beta-D-Ribofuranosylpurin-6-Yl)Carbamoyl]Threonate CC(C(C(=O)O)NC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)O -2.583 154746985;67440818;21123968;21123969;14179190;92132103;54363003;44755053;139025202;70465279;70465285;70475057;161466;133611973;121596219 COCONUT:(CNP0082902);BloodExposome:(161466);CHEBI:(133071 21440);SUPERNATURAL:(SN0375350);MESH:(161466);FooDB:(FDB021785);PUBCHEM:(154746985 67440818 21123968 21123969 14179190 92132103 54363003 44755053 139025202 70465279 70465285 70475057 161466 133611973 121596219);DSSTox:(DTXSID70947655);LOTUS:(Q15632802);PUBMED:(null) 138251599974 413.143 202 3.373 731119553404136948 731117578683809998 922 +1 1 0.132 0.132 -295.549 1.000 1.000 41.481 C15H20N2O5 [M + H]+ C15H21N2O5+ WVFMZTORJFNZPK InChI=1S/C15H20N2O5/c16-11(15(21)22)3-1-2-8-17-14(20)7-5-10-4-6-12(18)13(19)9-10/h4-7,9,11,18-19H,1-3,8,16H2,(H,17,20)(H,21,22) C1=CC(=C(C=C1C=CC(=O)NCCCCC(C(=O)O)N)O)O 0.531 101145922;145994460;139292129 COCONUT:(CNP0473374);CHEBI:(182091);SUPERNATURAL:(SN0420905);PUBCHEM:(101145922 145994460 139292129) 3145762 309.145 202 3.375 731122661656043221 731117578725753042 923 +1 1 0.050 0.050 -171.329 0.996 0.717 83.388 C16H14N2O4 [M + H]+ C16H15N2O4+ IRJKSAIGIYODAN InChI=1S/C16H14N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14/h1-10H,11-12H2 Benzyl (NZ)-N-phenylmethoxycarbonyliminocarbamate C1=CC=C(C=C1)COC(=O)N=NC(=O)OCC2=CC=CC=C2 3.900 5387121;11120062;75557 NORMAN:(NS00021922);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5387121 11120062 75557);DSSTox:(DTXSID3044887);PUBMED:(null) 137506324546 299.103 203 3.375 731119557300645375 731117578763501782 924 +1 1 0.299 0.299 -95.943 1.000 1.000 100.064 C8H13NO5 [M + H]+ C8H14NO5+ SZIBVUSZNDQLQY InChI=1S/C8H13NO5/c1-4(2)7(8(13)14)9-5(10)3-6(11)12/h4,7H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14) 2-[(2-Carboxyacetyl)amino]-3-methylbutanoic acid CC(C)C(C(=O)O)NC(=O)CC(=O)O 0.200 62232475 PUBCHEM:(62232475) 2 204.087 203 3.380 731119559527820833 731117578805444826 925 +1 1 0.262 0.262 -330.732 1.000 1.000 61.632 C16H22N4O4 [M + H]+ C16H23N4O4+ WGAVDVZHIBFAQP InChI=1S/C16H22N4O4/c21-15(19-11-13-5-3-9-23-13)17-7-1-2-8-18-16(22)20-12-14-6-4-10-24-14/h3-6,9-10H,1-2,7-8,11-12H2,(H2,17,19,21)(H2,18,20,22) 3-[(furan-2-yl)methyl]-1-[4-({[(furan-2-yl)methyl]carbamoyl}amino)butyl]urea C1=COC(=C1)CNC(=O)NCCCCNC(=O)NCC2=CC=CO2 0.400 2753283 COCONUT:(CNP0045257);PUBCHEM:(2753283);PUBMED:(null) 2097218 335.172 203 3.382 731119715430101817 731117578855776478 926 +1 1 0.842 0.892 -88.929 1.000 0.966 109.287 C17H19NO3 [M + H]+ C17H20NO3+ IIOUIJTYVIHHEI InChI=1S/C17H19NO3/c1-18-7-6-12-9-16(20)17(21)10-14(12)15(18)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,19-21H,6-8H2,1H3 N-Methylhigenamine CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)O 2.700 101918790;11426154;10589195 COCONUT:(CNP0292286);SUPERNATURAL:(SN0146622);PUBCHEM:(101918790 11426154 10589195);LOTUS:(Q105113664 Q105113665);PUBMED:(null);KNAPSACK:(IIOUIJTYVIHHEI-UHFFFAOYSA-N) 271581266 286.144 203 3.384 731119547662134761 731117578893525218 927 +1 1 0.052 0.052 -360.300 1.000 0.993 165.851 C22H24N4O8 [M + H]+ C22H25N4O8+ DDEBCPLFRUBTMM InChI=1S/C22H24N4O8/c27-13-3-4-14(28)20-19(13)21(33)17-11(25-7-5-23-9-15(29)30)1-2-12(18(17)22(20)34)26-8-6-24-10-16(31)32/h1-4,23-28H,5-10H2,(H,29,30)(H,31,32) Mitoxantrone dicarboxylic acid C1=CC(=C2C(=C1NCCNCC(=O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCC(=O)O -3.000 126805 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0254764);BloodExposome:(126805);MESH:(126805);PUBCHEM:(126805);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 54526030 473.168 203 3.391 731119595762413383 731117578948051174 928 +1 1 0.109 0.109 -316.557 0.988 0.957 24.326 C16H21NO9 [M + H]+ C16H22NO9+ CGQCCRQISHOSGC InChI=1S/C16H21NO9/c1-3-24-10-6-4-9(5-7-10)17(8(2)18)26-16-13(21)11(19)12(20)14(25-16)15(22)23/h4-7,11-14,16,19-21H,3H2,1-2H3,(H,22,23) N-Hydroxyphenacetin glucuronide CCOC1=CC=C(C=C1)N(C(=O)C)OC2C(C(C(C(O2)C(=O)O)O)O)O -0.200 53462936;53720012;172422 MESH:(172422);PUBCHEM:(53462936 53720012 172422);DSSTox:(DTXSID50990028);PUBMED:(null) 137438953542 372.130 204 3.394 731119577114537651 731117578994188522 929 +1 1 0.179 0.179 -199.276 1.000 0.999 79.929 C21H39NO11 [M + H]+ C21H40NO11+ QOFHGUDPNFUDAH InChI=1S/C21H39NO11/c1-11(23)22-14-17(27-5)16(13(10-25-3)31-20(14)30-8)33-21-19(29-7)18(28-6)15(26-4)12(32-21)9-24-2/h12-21H,9-10H2,1-8H3,(H,22,23) beta-Mannosyl-(1-4)-N-acetylglucosamine, permethyl CC(=O)NC1C(C(C(OC1OC)COC)OC2C(C(C(C(O2)COC)OC)OC)OC)OC -1.500 6427836 PUBCHEM:(6427836) 2 482.260 204 3.395 731119558210809366 731117579031937262 930 +1 1 0.056 0.114 -243.733 1.000 1.000 140.461 C16H10N2O5 [M + H]+ C16H11N2O5+ MPLXOYIEPRYMGQ InChI=1S/C16H10N2O5/c19-16(20)13-3-1-2-10-4-5-11(17-15(10)13)6-7-12-8-9-14(23-12)18(21)22/h1-9H,(H,19,20) 2-[2-(5-Nitrofuran-2-yl)ethenyl]quinoline-8-carboxylic acid C1=CC2=C(C(=C1)C(=O)O)N=C(C=C2)C=CC3=CC=C(O3)[N+](=O)[O-] 3.300 5377665;202606 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5377665 202606) 67108866 311.067 204 3.399 731119725894890427 731117579086463218 931 +1 1 0.118 0.118 -285.357 1.000 0.936 52.228 C22H25NO10 [M + H]+ C22H26NO10+ QTSUMWNLKZZILY InChI=1S/C22H25NO10/c1-12(24)28-11-18-19(29-13(2)25)20(30-14(3)26)21(31-15(4)27)22(33-18)32-17(10-23)16-8-6-5-7-9-16/h5-9,17-22H,11H2,1-4H3 [3,4,5-tris(acetyloxy)-6-[cyano(phenyl)methoxy]oxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC(C#N)C2=CC=CC=C2)OC(=O)C)OC(=O)C)OC(=O)C 1.200 101199568;101199569;96367558;96367559;156588007;92023799;71751863;131700708;133587847 COCONUT:(CNP0257674);SUPERNATURAL:(SN0314960);PUBCHEM:(101199568 101199569 96367558 96367559 156588007 92023799 71751863 131700708 133587847);DSSTox:(DTXSID80858349) 137442099202 464.156 204 3.401 731119567941594680 731117579128406262 932 +1 1 0.806 0.929 -31.014 1.000 1.000 100.413 C19H23NO4 [M + H]+ C19H24NO4+ BHLYRWXGMIUIHG InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3 Reticline CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC 3.000 74428078;25203074;71752017;71752018;24180311;10233;439653;440586;44229231 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003601);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(10233 439653);SUPERNATURAL:(SN0025618);MESH:(10233 439653);FooDB:(FDB002089);PUBCHEM:(74428078 25203074 71752017 71752018 24180311 10233 439653 440586 44229231);COCONUT:(CNP0262911 CNP0394698 CNP0471823);NORMAN:(NS00041820);METACYC:(CPD-21512 R-RETICULINE S-RETICULINE);PLANTCYC:(R-RETICULINE S-RETICULINE);CHEBI:(16718 26533 58144 17428 57873);KEGG:(C05178 C12328 C02105);DSSTox:(DTXSID001317199 DTXSID00858366 DTXSID60858367 DTXSID80331501);LOTUS:(Q82096614 Q104667286 Q6122828);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BHLYRWXGMIUIHG-UHFFFAOYSA-N BHLYRWXGMIUIHG-UHFFFAOYSA-O) 138369436030 330.171 204 3.404 731119581841518294 731117579187126522 933 +1 1 0.502 0.638 -122.586 1.000 0.965 46.582 C19H21NO4 [M + H]+ C19H22NO4+ WGBOKYJTQKZKKN InChI=1S/C19H21NO4/c1-20-6-5-13-9-18(22-2)16(21)10-14(13)15(20)7-12-3-4-17-19(8-12)24-11-23-17/h3-4,8-10,15,21H,5-7,11H2,1-2H3 1-[(2H-1,3-benzodioxol-5-yl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC4=C(C=C3)OCO4)O)OC 3.200 162951603;12204389 COCONUT:(CNP0222406);SUPERNATURAL:(SN0409347);PUBCHEM:(162951603 12204389);LOTUS:(Q105304322) 271581186 328.155 204 3.407 731119570483342937 731117579233263870 934 +1 1 0.169 0.169 -166.904 0.999 0.996 86.678 C12H13NO4 [M + H]+ C12H14NO4+ PNKJMWWGWBCNQL InChI=1S/C12H13NO4/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3 Ethyl (3-Oxo-2,3-Dihydro-4h-1,4-Benzoxazin-4-Yl)acetate CCOC(=O)CN1C(=O)COC2=CC=CC=C21 1.300 3155598 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(3155598);DSSTox:(DTXSID90390068) 137455730690 236.092 205 3.413 731119584358100735 731117579279401218 935 +1 1 0.049 0.049 -358.524 1.000 1.000 104.938 C22H24N4O7 [M + H]+ C22H25N4O7+ LIDLIOAVVSCLAL InChI=1S/C22H24N4O7/c1-14(23-19(27)11-12-20(28)29)21(30)25-18(13-15-5-3-2-4-6-15)22(31)24-16-7-9-17(10-8-16)26(32)33/h2-10,14,18H,11-13H2,1H3,(H4-,23,24,25,27,28,29,30,31,32,33)/p+1 Suc-Ala-Phe-pNA CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)[N+](=O)O)NC(=O)CCC(=O)O 1.000 102301804 MESH:(102301804);PUBCHEM:(102301804);PUBMED 70 457.173 205 3.423 731119602871758726 731117579321344262 936 +1 1 0.410 0.472 -88.845 1.000 0.970 194.491 C20H28O14 [M + H]+ C20H29O14+ DFBBFWZHBXXZGI InChI=1S/C20H28O14/c1-4(23)7-12(26)8(19-17(31)15(29)10(24)5(2-21)33-19)14(28)9(13(7)27)20-18(32)16(30)11(25)6(3-22)34-20/h5-6,10-11,15-22,24-32H,2-3H2,1H3 1-{2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}ethan-1-one CC(=O)C1=C(C(=C(C(=C1O)C2C(C(C(C(O2)CO)O)O)O)O)C3C(C(C(C(O3)CO)O)O)O)O -3.800 162845886;73043943;11656145 COCONUT:(CNP0107036);SUPERNATURAL:(SN0064046);PUBCHEM:(162845886 73043943 11656145);PUBMED 3145794 493.156 206 3.428 731119669498278296 731117579363287306 937 +1 1 0.164 0.164 -291.345 0.999 0.969 69.608 C13H17NO3 [M + H]+ C13H18NO3+ NVIZPUFJDGMCQI InChI=1S/C13H17NO3/c1-4-14(5-2)13(16)17-12-8-6-11(7-9-12)10(3)15/h6-9H,4-5H2,1-3H3 CARBAMIC ACID, DIETHYL-, p-ACETYLPHENYL ESTER CCN(CC)C(=O)OC1=CC=C(C=C1)C(=O)C 2.506 52364 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(52364);DSSTox:(DTXSID50224077) 137506062338 236.129 206 3.431 731119597138145128 731117579401036046 938 +1 1 0.936 0.936 -98.300 1.000 0.085 41.532 C15H16O10 [M + Na]+ C15H16NaO10+ LWEUFDJHDOPWFE InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24) 2,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexanedioic acid C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O -0.800 14104337;162989986;162989987;145994453 COCONUT:(CNP0262936);SUPERNATURAL:(SN0217064);PUBCHEM:(14104337 162989986 162989987 145994453) 3145730 379.064 206 3.438 731119588531433266 731117579518476570 941 +1 1 0.386 0.386 -151.880 1.000 0.200 31.321 C15H16O10 [M + H3N + H]+ C15H20NO10+ LWEUFDJHDOPWFE InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24) 2,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexanedioic acid C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O -0.800 14104337;162989986;162989987;145994453 COCONUT:(CNP0262936);SUPERNATURAL:(SN0217064);PUBCHEM:(14104337 162989986 162989987 145994453) 3145730 374.109 206 3.438 731119600300650358 731117579480727830 940 +1 2 0.037 0.037 -293.438 0.015 0.054 34.763 C13H17N5O6S2 [M + K]+ C13H17KN5O6S2+ NURQSYINTOFUKS InChI=1S/C13H17N5O6S2/c14-2-1-11(19)16-6-10-9(12-15-3-4-25-12)5-8-7-17(10)13(20)18(8)24-26(21,22)23/h3-5,8,10H,1-2,6-7,14H2,(H,16,19)(H,21,22,23) [(2S,5R)-2-[(3-aminopropanoylamino)methyl]-7-oxo-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate C1C2C=C(C(N1C(=O)N2OS(=O)(=O)O)CNC(=O)CCN)C3=NC=CS3 -4.800 134362781;154008457 PUBCHEM:(134362781 154008457) 2 442.026 206 3.438 731119681917612518 731117579556225310 942 +1 2 0.531 0.531 -113.680 0.198 0.995 74.158 C15H20O8 [M + H]+ C15H21O8+ QUOZWMJFTQUXON InChI=1S/C15H20O8/c1-7(17)8-3-4-9(10(5-8)21-2)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3 Androsin CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC -0.554 102584714;67742033;162997205;20055279;10336601;164648;12306788;57121680 COCONUT:(CNP0270683);SUPERNATURAL:(SN0315633);MESH:(164648);PUBCHEM:(102584714 67742033 162997205 20055279 10336601 164648 12306788 57121680);DSSTox:(DTXSID50967619);LOTUS:(Q105228325 Q72443203);GNPS:(CCMSLIB00000853138);PUBMED:(null);KNAPSACK:(QUOZWMJFTQUXON-UHFFFAOYSA-N) 137710538838 329.124 207 3.446 731119730160497661 731117579593974050 943 +1 5 0.073 0.073 -149.327 0.013 0.014 0.453 C18H19FN4S [M + K]+ C18H19FKN4S+ IIJWZPGSTCDFSA InChI=1S/C18H19FN4S/c1-3-14-16(19)18(22-11-21-14)20-10-9-15-23-17(12(2)24-15)13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,20,21,22) 6-ethyl-5-fluoro-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]pyrimidin-4-amine CCC1=C(C(=NC=N1)NCCC2=NC(=C(S2)C)C3=CC=CC=C3)F 4.500 133419386 PUBCHEM:(133419386) 2 381.095 207 3.452 731119687793832515 731117579631722790 944 +1 1 0.824 0.859 -69.543 0.680 0.488 61.968 C16H22O8 [M + H3N + H]+ C16H26NO8+ SFLMUHDGSQZDOW InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3 Abietin COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O -0.330 154831860;101216204;101216205;101216206;101216207;163086935;5280372;5316041;118355064;101909321;125040133;5843413;91895380;3496897;10427460;73171;12303848;11602622 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013682);MiMeDB:(MMDBc0052970);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280372);SUPERNATURAL:(SN0344041 SN0344042);MESH:(5280372);FooDB:(FDB015497);PUBCHEM:(154831860 101216204 101216205 101216206 101216207 163086935 5280372 5316041 118355064 101909321 125040133 5843413 91895380 3496897 10427460 73171 12303848 11602622);COCONUT:(CNP0400662);NORMAN:(NS00097552);METACYC:(CPD-1777);PLANTCYC:(CPD-1777);CHEBI:(16220);KEGG:(C00761);DSSTox:(DTXSID201023811);LOTUS:(Q358968 Q105251838 Q105251839);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SFLMUHDGSQZDOW-UHFFFAOYSA-N) 139443177854 360.166 207 3.452 731119583275970286 731117579673665834 945 +1 1 0.710 0.746 -92.505 1.000 1.000 28.780 C16H22O8 [M + Na]+ C16H22NaO8+ SFLMUHDGSQZDOW InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3 Abietin COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O -0.330 154831860;101216204;101216205;101216206;101216207;163086935;5280372;5316041;118355064;101909321;125040133;5843413;91895380;3496897;10427460;73171;12303848;11602622 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013682);MiMeDB:(MMDBc0052970);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280372);SUPERNATURAL:(SN0344041 SN0344042);MESH:(5280372);FooDB:(FDB015497);PUBCHEM:(154831860 101216204 101216205 101216206 101216207 163086935 5280372 5316041 118355064 101909321 125040133 5843413 91895380 3496897 10427460 73171 12303848 11602622);COCONUT:(CNP0400662);NORMAN:(NS00097552);METACYC:(CPD-1777);PLANTCYC:(CPD-1777);CHEBI:(16220);KEGG:(C00761);DSSTox:(DTXSID201023811);LOTUS:(Q358968 Q105251838 Q105251839);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SFLMUHDGSQZDOW-UHFFFAOYSA-N) 139443177854 365.121 207 3.452 731119690633376342 731117579711414574 946 +1 1 0.004 0.004 -161.429 1.000 1.000 137.787 C15H14O12 [M + H]+ C15H15O12+ HTOLOKCYKQIKPK InChI=1S/C15H14O12/c16-10(17)1-4-13(22)25-7-9(27-15(24)6-3-12(20)21)8-26-14(23)5-2-11(18)19/h1-6,9H,7-8H2,(H,16,17)(H,18,19)(H,20,21) 2-Butenedioic acid (2Z)-, 1,1',1''-(1,2,3-propanetriyl) ester C(C(COC(=O)C=CC(=O)O)OC(=O)C=CC(=O)O)OC(=O)C=CC(=O)O -0.700 53895735;129300926;165352339 PUBCHEM:(53895735 129300926 165352339);DSSTox:(DTXSID501180509) 137438953474 387.056 207 3.452 731119771004630365 731117579749163314 947 +1 1 -Infinity -Infinity -141.931 0.901 0.784 94.631 C13H31N5O5Si [M + Na]+ C13H31N5NaO5Si+ RQZKYERCQFJJAF InChI=1S/C13H31N5O5Si/c1-19-9-10-23-8-7-17-13(15)18-12(14)16-6-5-11-24(20-2,21-3)22-4/h5-11H2,1-4H3,(H5,14,15,16,17,18) 1-[N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]-2-(3-trimethoxysilylpropyl)guanidine COCCOCCN=C(N)NC(=NCCC[Si](OC)(OC)OC)N -0.071 59649172 PUBCHEM:(59649172) 2 388.197 207 3.454 731119588422381349 731117579828855098 949 +1 1 0.009 0.009 -257.332 0.922 0.994 83.883 C15H15ClFN3O3 [M + K]+ C15H15ClFKN3O3+ MVKHAWXFJJKZIT InChI=1S/C15H15ClFN3O3/c1-8-10(9(2)23-20-8)6-7-18-14(21)15(22)19-12-5-3-4-11(16)13(12)17/h3-5H,6-7H2,1-2H3,(H,18,21)(H,19,22) N'-(3-chloro-2-fluorophenyl)-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]oxamide CC1=C(C(=NO1)C)CCNC(=O)C(=O)NC2=C(C(=CC=C2)Cl)F 2.700 56803501 PUBCHEM:(56803501) 2 378.040 207 3.454 731119635956428860 731117579866603838 950 +1 1 0.025 0.025 -222.458 1.000 0.861 21.155 C13H15NO8 [M + Na]+ C13H15NNaO8+ NEPBKNALNOPHLA InChI=1S/C13H15NO8/c1-4-21-11-8(20-3)6-7(14(18)19)9(10(11)12(15)16)13(17)22-5-2/h6H,4-5H2,1-3H3,(H,15,16) 2-Ethoxy-6-ethoxycarbonyl-3-methoxy-5-nitrobenzoate CCOC1=C(C=C(C(=C1C(=O)O)C(=O)OCC)[N+](=O)[O-])OC 1.800 154379821;154379822 PUBCHEM:(154379821 154379822) 2 336.070 207 3.454 731119585608003354 731117579904352578 951 +1 1 0.051 0.051 -175.993 0.799 0.764 96.313 C18H12Cl2N2O4 [M + Na]+ C18H12Cl2N2NaO4+ MKLRYXYPFAKULS InChI=1S/C18H12Cl2N2O4/c1-10-2-4-12(9-15(10)22(24)25)21-18(23)17-7-6-16(26-17)13-8-11(19)3-5-14(13)20/h2-9H,1H3,(H,21,23) 5-(2,5-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)furan-2-carboxamide CC1=C(C=C(C=C1)NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl)[N+](=O)[O-] 5.300 125632194 PUBCHEM:(125632194) 2 413.005 207 3.455 731119712640889623 731117579946295622 952 +1 1 0.631 0.631 -136.096 0.990 0.882 82.577 C16H15NO3 [M + H]+ C16H16NO3+ CCGUUHSJCGMIMD InChI=1S/C16H15NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,18-20H,5-7H2 1-[(4-hydroxyphenyl)methyl]-3,4-dihydroisoquinoline-6,7-diol C1CN=C(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O 2.200 622629 COCONUT:(CNP0003485);HMDB:(HMDB0302245);SUPERNATURAL:(SN0041818);FooDB:(FDB003881);PUBCHEM:(622629) 540016650 270.113 207 3.458 731119609108688808 731117579988238666 953 +1 1 0.283 0.283 -256.660 1.000 0.977 93.775 C13H15NO8 [M + H]+ C13H16NO8+ DNANDISVMCIALN InChI=1S/C13H15NO8/c1-21-8-3-6(4-9(22-2)11(8)17)12(18)14-7(13(19)20)5-10(15)16/h3-4,7,17H,5H2,1-2H3,(H,14,18)(H,15,16)(H,19,20) Fontinalin COC1=CC(=CC(=C1O)OC)C(=O)NC(CC(=O)O)C(=O)O -0.100 15840931;100914230 COCONUT:(CNP0246515);SUPERNATURAL:(SN0070101);PUBCHEM:(15840931 100914230);LOTUS:(Q104985428);KNAPSACK:(DNANDISVMCIALN-UHFFFAOYSA-N) 271581202 314.088 207 3.458 731119636329721940 731117580030181710 954 +1 1 0.076 0.076 -304.497 1.000 0.003 132.590 C15H31NO10 [M + H]+ C15H32NO10+ LOZLEEIDSOETKM InChI=1S/C15H31NO10/c1-2-3-16-4-7(19)10(21)14(8(20)5-17)26-15-13(24)12(23)11(22)9(6-18)25-15/h7-24H,2-6H2,1H3 (2R,4R,5S)-6-(propylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol CCCNCC(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O -4.100 59972434;72610816 PUBCHEM:(59972434 72610816) 2 386.203 208 3.459 731119595187793725 731117580072124754 955 +1 1 0.049 0.049 -447.969 1.000 1.000 55.129 C13H26N2O4S [M + H]+ C13H27N2O4S+ MEGZWHWALUAWJD InChI=1S/C13H26N2O4S/c1-5-19-13(18)9(4)15-12(17)11(16)10(14)7-20-6-8(2)3/h8-11,16H,5-7,14H2,1-4H3,(H,15,17) (S)-2-((S)-3-Amino-2-hydroxy-4-isobutylsulfanyl-butyrylamino)-propionic acid ethyl ester CCOC(=O)C(C)NC(=O)C(C(CSCC(C)C)N)O 0.700 23647753;44381731 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23647753 44381731);PUBMED:(null) 16777282 307.169 208 3.460 731119640687603870 731117580114067798 956 +1 1 0.026 0.026 -527.090 1.000 1.000 58.032 C18H26N2O5 [M + H]+ C18H27N2O5+ IECNGONADCIGEL InChI=1S/C18H26N2O5/c1-3-5-11-15(17(22)19-12-16(21)24-4-2)20-18(23)25-13-14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H,19,22)(H,20,23) Carbobenzyloxy-DL-norleucylglycine ethyl ester CCCCC(C(=O)NCC(=O)OCC)NC(=O)OCC1=CC=CC=C1 2.900 92225116;92225117;315207 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(92225116 92225117 315207) 67108866 351.192 208 3.461 731119596622245724 731117580156010842 957 +1 1 0.072 0.072 -403.336 0.604 0.198 61.233 C17H19N5O8S [M + Na]+ C17H19N5NaO8S+ BAMMVMLMAPBWGW InChI=1S/C17H19N5O8S/c1-3-10-4-18-17(22(28)29)20(10)5-11(24)19-12-14(25)21-13(16(26)27)9(6-30-8(2)23)7-31-15(12)21/h4,12,15H,3,5-7H2,1-2H3,(H,19,24)(H,26,27) (6R,7S)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-2-nitroimidazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CCC1=CN=C(N1CC(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O)[N+](=O)[O-] 0.284 135856032;3051764 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(135856032 3051764);DSSTox:(DTXSID10218093) 137506062338 476.083 208 3.464 731119647100694743 731117580197953886 958 +1 1 0.025 0.025 -269.328 1.000 0.019 155.727 C19H31NO11 [M + H]+ C19H32NO11+ VKPUKCUTYAXWQE InChI=1S/C19H31NO11/c1-11(21)20-16-18(30-14(4)24)17(29-13(3)23)15(10-28-12(2)22)31-19(16)27-9-8-26-7-6-25-5/h15-19H,6-10H2,1-5H3,(H,20,21) [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-methoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCCOCCOC)COC(=O)C)OC(=O)C)OC(=O)C -1.200 68231143;57076738 PUBCHEM:(68231143 57076738) 2 450.198 208 3.465 731119744303690872 731117580239896930 959 +1 1 0.050 0.051 -213.998 1.000 0.796 112.336 C24H31NO11 [M + H]+ C24H32NO11+ WBCOJYIAORMDCX InChI=1S/C24H31NO11/c1-3-14-15(6-5-12-7-13(21(30)31)9-25(4-2)8-12)16(22(32)33)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h3,5-7,9,11,14-15,17-20,23-24,26-29H,1,4,8,10H2,2H3,(H,30,31)(H,32,33) lonijaposide f CCN1CC(=CC(=C1)C(=O)O)C=CC2C(C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C=C -0.600 163172804;163172805;163172806;163172807 COCONUT:(CNP0472064);SUPERNATURAL:(SN0405540);PUBCHEM:(163172804 163172805 163172806 163172807) 3145730 510.198 208 3.465 731119618331963362 731117580281839974 960 +1 1 0.462 0.736 -60.298 1.000 1.000 52.098 C13H10O5 [M + H]+ C13H11O5+ AOJWDTJDEGSHOA InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H Iriflophenone C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2O)O)O)O 2.400 11311158 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0372858);HMDB:(HMDB0253583);BloodExposome:(11311158);SUPERNATURAL:(SN0010997);MESH:(11311158);PUBCHEM:(11311158);DSSTox:(DTXSID70825989);LOTUS:(Q104391601);PUBMED:(null);KNAPSACK:(AOJWDTJDEGSHOA-UHFFFAOYSA-N) 137731506270 247.060 208 3.468 731119644433117376 731117580361531758 962 +1 1 0.061 0.061 -491.202 0.998 0.993 69.663 C17H20N2O9 [M + H]+ C17H21N2O9+ UXNQYGATIZUCQK InChI=1S/C17H20N2O9/c1-2-17(7-3-5-8(20)6-4-7)15(26)19(16(27)18-17)13-11(23)9(21)10(22)12(28-13)14(24)25/h3-6,9-13,20-23H,2H2,1H3,(H,18,27)(H,24,25) (2S,3S,4S,5R)-6-[4-ethyl-4-(4-hydroxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid CCC1(C(=O)N(C(=O)N1)C2C(C(C(C(O2)C(=O)O)O)O)O)C3=CC=C(C=C3)O -0.700 154700008 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00117723);PUBCHEM:(154700008);PUBCHEMANNOTATIONDRUG:(null) 50593794 397.125 208 3.468 731119660639908170 731117580323783018 961 +1 1 0.035 0.035 -304.666 1.000 1.000 101.384 C16H15NO6S [M + H]+ C16H16NO6S+ ADQPILLGDRMIMS InChI=1S/C16H15NO6S/c18-11-12(10-16(19)20)17-24(21,22)15-9-5-4-8-14(15)23-13-6-2-1-3-7-13/h1-9,11-12,17H,10H2,(H,19,20) 4-Oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoic acid C1=CC=C(C=C1)OC2=CC=CC=C2S(=O)(=O)NC(CC(=O)O)C=O 1.500 15888281;18705196 PUBCHEMANNOTATIONBIO;PUBCHEM:(15888281 18705196) 16777218 350.070 208 3.470 731119634513588262 731117580399280498 963 +1 1 0.107 0.107 -263.084 0.999 0.997 52.082 C19H27NO14 [M + H]+ C19H28NO14+ MJGUGBXLFAOPQO InChI=1S/C19H26NO14/c21-5-10-13(24)16(27)19(7-22,33-10)34-18-15(26)14(25)12(23)11(32-18)6-31-17(28)8-1-3-9(4-2-8)20(29)30/h1-4,10-16,18,21-27,29H,5-7H2/q-1 [6-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-[hydroxy(oxido)amino]benzoate C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)N(O)[O-] -3.065 163151251;163151253;163151255;163151257;163151259;163151261 PUBCHEM:(163151251 163151253 163151255 163151257 163151259 163151261) 2 494.151 208 3.471 731119637747396719 731117580437029238 964 +1 1 0.082 0.082 -242.571 1.000 0.977 103.941 C19H19N3O5 [M + H]+ C19H20N3O5+ JUEWNXRUTKPSTG InChI=1S/C19H19N3O5/c1-27-16-7-2-13(3-8-16)4-9-18(25)20-12-19(26)22-21-11-14-5-6-15(23)10-17(14)24/h2-11,23-24H,12H2,1H3,(H,20,25)(H,22,26) (Z)-N-[2-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide COC1=CC=C(C=C1)C=CC(=O)NCC(=O)NN=CC2=C(C=C(C=C2)O)O 1.900 136714322;135549592;135822031;135938367;1904297;3754435 CHEBI:(114995);PUBCHEM:(136714322 135549592 135822031 135938367 1904297 3754435);PUBMED:(null) 98 370.141 209 3.475 731119629350400016 731117580478972282 965 +1 1 0.030 0.036 -272.780 0.943 0.875 36.217 C12H13NO7 [M + H]+ C12H14NO7+ HUWJSTCEZBSJIZ InChI=1S/C12H13NO7/c1-19-10-5-8(7-14)9(13(17)18)6-11(10)20-4-2-3-12(15)16/h5-7H,2-4H2,1H3,(H,15,16) 4-(4-Formyl-2-methoxy-5-nitrophenoxy)butanoic acid COC1=C(C=C(C(=C1)C=O)[N+](=O)[O-])OCCCC(=O)O 1.000 10779315;158594667 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(10779315 158594667) 67108866 284.077 209 3.476 731119613177163712 731117580525109630 966 +1 1 0.409 0.533 -127.305 1.000 0.951 24.650 C21H32O10 [M + Na]+ C21H32NaO10+ UHHVHDDICOEBTQ InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24) Dihydrophaseic Acid 4'-O-Beta-D-Glucopyranoside CC(=CC(=O)O)C=CC1(C2(CC(CC1(OC2)C)OC3C(C(C(C(O3)CO)O)O)O)C)O -0.700 95223199;163194341;135271372;135274852;162639198;125040300;125040301;125040302;125040303;162939832;162939833;162939834;162939835;162939836;110281976;146115931;100966496;56776302;140890884;56940674;73170036;129008896;11988281;57338217 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0210117);TeroMol:(TKC176548 TKC132856 TKC132854 TKC176545 TKC132857 TKC176546 TKC032028 TKC132855 TKC176547 TKC132858 TKC176549 TKC176544);CHEBI:(181716 23758);LIPIDMAPS:(LMPR0103050006);SUPERNATURAL:(SN0370463);PUBCHEM:(95223199 163194341 135271372 135274852 162639198 125040300 125040301 125040302 125040303 162939832 162939833 162939834 162939835 162939836 110281976 146115931 100966496 56776302 140890884 56940674 73170036 129008896 11988281 57338217);LOTUS:(Q105272892 Q27109813 Q105272895 Q105272893 Q105272891);GNPS:(CCMSLIB00000855127);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(UHHVHDDICOEBTQ-UHFFFAOYSA-N) 2477789298 467.189 209 3.478 731119631598546971 731117580562858370 967 +1 1 0.228 0.228 -122.548 1.000 0.500 330.773 C15H20O4 [M + H]+ C15H21O4+ CSQMKUQWSVYCQB InChI=1S/C15H20O4/c1-8(2)10-5-6-15(4)12(10)13(18-19-15)11-7-17-14(16)9(11)3/h10,12-13H,1,5-7H2,2-4H3 CC1=C(COC1=O)C2C3C(CCC3(OO2)C)C(=C)C 2.652 TeroMol:(TKC207816) 8388608 265.144 209 3.478 731119637265051743 731117580608995718 968 +1 2 0.065 0.065 -170.682 0.045 0.016 34.482 C14H18N10O4 [M + H]+ C14H19N10O4+ VAQAPFZZUCFMRC InChI=1S/C14H18N10O4/c1-19-11(15-9-13(19)23(25)26)7-17-21-3-5-22(6-4-21)18-8-12-16-10-14(20(12)2)24(27)28/h7-10H,3-6H2,1-2H3 (E)-1-(1-methyl-5-nitroimidazol-2-yl)-N-[4-[(Z)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]piperazin-1-yl]methanimine CN1C(=CN=C1C=NN2CCN(CC2)N=CC3=NC=C(N3C)[N+](=O)[O-])[N+](=O)[O-] 1.000 9568046;6107290;92528788;100461 MESH:(100461 6107290 9568046);PUBCHEM:(9568046 6107290 92528788 100461);DSSTox:(DTXSID00968959) 137438953478 391.158 209 3.479 731119616616493004 731117580655133066 969 +1 1 0.102 0.102 -298.597 0.997 0.999 33.430 C18H31N5O6 [M + H]+ C18H32N5O6+ GIBQQARAXHVEGD InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27) H-DL-Thr-D-Pro-Pro-Thr-NH2 CC(C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)N)N)O -2.800 118687280;154987545;134487323;14539799;14539800;144468179;67114912;162423935;162423936;162423939;75358280;126455796;147643417;118058804;163581689;163581690;118421941;134692364;134692366;146025873;156758054;89536218;126611514;126611517;126615419;126616054;126684193;126689959;140876122;140876124;70232549;70307922;130237988;130237991;130238035;130262561;71036515;44317616;138468791 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00072942);BloodExposome:(14539800);MESH:(14539800);PUBCHEM:(118687280 154987545 134487323 14539799 14539800 144468179 67114912 162423935 162423936 162423939 75358280 126455796 147643417 118058804 163581689 163581690 118421941 134692364 134692366 146025873 156758054 89536218 126611514 126611517 126615419 126616054 126684193 126689959 140876122 140876124 70232549 70307922 130237988 130237991 130238035 130262561 71036515 44317616 138468791);DSSTox:(DTXSID501030481);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741638 414.234 209 3.479 731119640213647507 731117580692881806 970 +1 1 0.765 0.887 -72.431 1.000 0.449 272.877 C21H32O10 [M + H3N + H]+ C21H36NO10+ HCLCMXGQPIHMSN InChI=1S/C21H32O10/c1-11(4-5-21(28)19(2)7-12(23)8-20(21,3)29-10-19)6-14(24)31-18-17(27)16(26)15(25)13(9-22)30-18/h4-6,12-13,15-18,22-23,25-28H,7-10H2,1-3H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoate CC(=CC(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC2(C3(CC(CC2(OC3)C)O)C)O -0.900 51136356;102114381;75614498 COCONUT:(CNP0086780);TeroMol:(TKC157130);SUPERNATURAL:(SN0121801);PUBCHEM:(51136356 102114381 75614498);GNPS:(CCMSLIB00000849319);PUBMED:(null) 11538498 462.234 209 3.481 731119651093672195 731117580734824850 971 +1 1 0.337 0.337 -84.858 1.000 0.333 212.359 C15H18O3 [M + H]+ C15H19O3+ CNZFXMFZSSKXQC InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10-14,16H,1,3-5H2,2H3 Preeupatundin CC1=CC(C2C1C3C(CCC2=C)C(=C)C(=O)O3)O 1.300 14414258;162967063;162967064;10467096 COCONUT:(CNP0238500);TeroMol:(TKC037523 TKC134500 TKC134499);SUPERNATURAL:(SN0050998);PUBCHEM:(14414258 162967063 162967064 10467096);LOTUS:(Q104966514 Q104966508 Q104966511);KNAPSACK:(CNZFXMFZSSKXQC-UHFFFAOYSA-N) 279969810 247.133 209 3.481 731119624589864952 731117580776767894 972 +1 1 0.719 0.875 -71.324 1.000 1.000 274.781 C21H32O10 [M - H2O + H]+ C21H31O9+ HCLCMXGQPIHMSN InChI=1S/C21H32O10/c1-11(4-5-21(28)19(2)7-12(23)8-20(21,3)29-10-19)6-14(24)31-18-17(27)16(26)15(25)13(9-22)30-18/h4-6,12-13,15-18,22-23,25-28H,7-10H2,1-3H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoate CC(=CC(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC2(C3(CC(CC2(OC3)C)O)C)O -0.900 51136356;102114381;75614498 COCONUT:(CNP0086780);TeroMol:(TKC157130);SUPERNATURAL:(SN0121801);PUBCHEM:(51136356 102114381 75614498);GNPS:(CCMSLIB00000849319);PUBMED:(null) 11538498 427.197 209 3.482 731119641337721002 731117580814516634 973 +1 2 0.117 0.117 -233.859 0.063 0.329 35.473 C18H22N6 [M + H]+ C18H23N6+ BGZAMOPPKJPNST InChI=1S/C18H22N6/c1-2-24(14-7-4-3-5-8-14)12-6-11-20-17-15-9-10-16(19)23-18(15)22-13-21-17/h3-5,7-10,13H,2,6,11-12H2,1H3,(H3,19,20,21,22,23) N4-{3-[ethyl(phenyl)amino]propyl}pyrido[2,3-d]pyrimidine-4,7-diamine CCN(CCCNC1=NC=NC2=C1C=CC(=N2)N)C3=CC=CC=C3 3.300 91646502 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(91646502) 67108866 323.197 209 3.491 731119650741350648 731117580894208418 975 +1 1 -Infinity -Infinity -301.988 1.000 0.541 131.944 C14H22FNO10 [M + K]+ C14H22FKNO10+ JSOOGCMAKCHWLP InChI=1S/C14H22FNO10/c1-5(18)24-7(4-17)10(25-6(2)19)11-8(16)9(20)12(15)14(22,26-11)13(21)23-3/h7-12,17,20,22H,4,16H2,1-3H3 methyl 5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylate CC(=O)OC(CO)C(C1C(C(C(C(O1)(C(=O)OC)O)F)O)N)OC(=O)C -2.700 118303378 PUBCHEM:(118303378) 2 422.088 210 3.496 731119762397918437 731117580931957158 976 +1 1 0.127 0.127 -316.463 0.999 0.999 55.428 C20H37N5O7 [M + H]+ C20H38N5O7+ XBXYYKFWWZTESW InChI=1S/C20H37N5O7/c1-2-18(30)23-15-24(19(31)3-5-21(7-11-26)8-12-27)17-25(16-23)20(32)4-6-22(9-13-28)10-14-29/h2,26-29H,1,3-17H2 3-[Bis(2-hydroxyethyl)amino]-1-[3-[3-[bis(2-hydroxyethyl)amino]propanoyl]-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one C=CC(=O)N1CN(CN(C1)C(=O)CCN(CCO)CCO)C(=O)CCN(CCO)CCO -3.400 118056631 PUBCHEM:(118056631) 2 460.276 210 3.496 731119656235888936 731117580973900202 977 +1 1 0.091 0.091 -388.867 0.507 0.494 116.314 C31H37NO11 [M + K]+ C31H37KNO11+ XSSVYBYWQBNYOH InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3 4-O-Methylepelmycin D CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)N(C)C)O 3.600 42627031;23644200;162877114;162877115;10769874;46936605;71100896 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0142433);NORMAN:(NS00072817);SUPERNATURAL:(SN0439071);MESH:(10769874);PUBCHEM:(42627031 23644200 162877114 162877115 10769874 46936605 71100896);LOTUS:(Q105341239 Q77493517);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 322175046 638.203 210 3.498 731120366700658590 731117581011648942 978 +1 1 0.105 0.105 -106.703 1.000 0.623 145.363 C16H14N2O4 [M + H]+ C16H15N2O4+ GCAWNTQAMNBDAY InChI=1S/C16H14N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)12-8(18-2)4-6-10(20)14(12)16(13)22/h3-6,17-20H,1-2H3 1,8-Dihydroxy-4,5-bis(methylamino)anthraquinone CNC1=C2C(=C(C=C1)O)C(=O)C3=C(C=CC(=C3C2=O)NC)O 3.200 91903 NORMAN:(NS00020318);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(91903);DSSTox:(DTXSID40205077) 137506324482 299.103 210 3.504 731119662250520928 731117581049397682 979 +1 1 0.228 0.228 -198.283 0.999 0.943 39.576 C18H19NO3 [M + H]+ C18H20NO3+ VTOOEPLHEDZMBL InChI=1S/C18H19NO3/c1-19-7-6-13-9-17-18(22-11-21-17)10-15(13)16(19)8-12-2-4-14(20)5-3-12/h2-5,9-10,16,20H,6-8,11H2,1H3 Cinnamolaurine CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)O)OCO3 3.200 22294346;163047154;605463 COCONUT:(CNP0329611);SUPERNATURAL:(SN0399722);PUBCHEM:(22294346 163047154 605463);DSSTox:(DTXSID801043261);LOTUS:(Q27258763 Q105292904);KNAPSACK:(VTOOEPLHEDZMBL-UHFFFAOYSA-N) 137710534674 298.144 210 3.508 731119643850109109 731117581091340726 980 +1 1 0.007 0.007 -346.881 1.000 0.997 138.826 C24H33NO13 [M + H]+ C24H34NO13+ JLGKGGFJEFXLHR InChI=1S/C24H33NO13/c1-15(2)21(28)35-10-9-34-8-7-25-24(31)38-18(11-19(26)36-13-16(3)22(29)32-5)12-20(27)37-14-17(4)23(30)33-6/h18H,1,3-4,7-14H2,2,5-6H3,(H,25,31) Bis(2-methoxycarbonylprop-2-enyl) 3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]pentanedioate CC(=C)C(=O)OCCOCCNC(=O)OC(CC(=O)OCC(=C)C(=O)OC)CC(=O)OCC(=C)C(=O)OC 0.900 23571762 PUBCHEM:(23571762) 2 544.203 211 3.510 731119683888935408 731117581129089466 981 +1 1 0.123 0.153 -103.706 1.000 0.990 87.686 C11H18O9 [M + H]+ C11H19O9+ FMHJNIRDGYFPEC InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2 6-Tuliposide B C=C(C(CO)O)C(=O)OCC1C(C(C(C(O1)O)O)O)O -3.500 101377763;74369076;147527015;101869117;56940682;25034024;24939251 COCONUT:(CNP0204600);TeroMol:(TKC018619);METACYC:(CPD-18286);CHEBI:(87124 168643);LIPIDMAPS:(LMSL05000003);SUPERNATURAL:(SN0089504);KEGG:(C21186);MESH:(25034024);PUBCHEM:(101377763 74369076 147527015 101869117 56940682 25034024 24939251);LOTUS:(Q104997840 Q104997842 Q27159388 Q104997841);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 2461010278 295.103 211 3.514 731119662216966485 731117581171032510 982 +1 3 0.301 0.301 -221.678 0.021 0.020 11.420 C18H28O8 [M + H]+ C18H29O8+ LCRAZGHWVAZVHR InChI=1S/C18H28O8/c1-10(2)7-13(20)8-11(3)5-6-24-18-17(23)16(22)15(21)14(26-18)9-25-12(4)19/h5,7,14-18,21-23H,6,8-9H2,1-4H3 CC(=CC(=O)CC(=CCOC1C(C(C(C(O1)COC(=O)C)O)O)O)C)C 0.402 TeroMol:(TKC020074) 8388608 373.184 211 3.517 731119646605766861 731117581208781250 983 +1 1 0.038 0.038 -386.676 1.000 0.307 66.939 C18H37NO8 [M + H]+ C18H38NO8+ ABLRAGJKLQYRRX InChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2 13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol C(CCC(CO)O)CC(CC(CCCC(C1C(C(C(N1)CO)O)O)O)O)O -1.400 162851931;73095992;11773821 COCONUT:(CNP0114317);SUPERNATURAL:(SN0001123);PUBCHEM:(162851931 73095992 11773821);LOTUS:(Q104908676);PUBMED:(null) 271581250 396.260 211 3.518 731119664880349559 731117581246529990 984 +1 1 0.362 0.400 -158.446 1.000 1.000 72.570 C19H23NO4 [M + H]+ C19H24NO4+ BHLYRWXGMIUIHG InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3 Reticline CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC 3.000 74428078;25203074;71752017;71752018;24180311;10233;439653;440586;44229231 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003601);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(10233 439653);SUPERNATURAL:(SN0025618);MESH:(10233 439653);FooDB:(FDB002089);PUBCHEM:(74428078 25203074 71752017 71752018 24180311 10233 439653 440586 44229231);COCONUT:(CNP0262911 CNP0394698 CNP0471823);NORMAN:(NS00041820);METACYC:(CPD-21512 R-RETICULINE S-RETICULINE);PLANTCYC:(R-RETICULINE S-RETICULINE);CHEBI:(16718 26533 58144 17428 57873);KEGG:(C05178 C12328 C02105);DSSTox:(DTXSID001317199 DTXSID00858366 DTXSID60858367 DTXSID80331501);LOTUS:(Q82096614 Q104667286 Q6122828);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BHLYRWXGMIUIHG-UHFFFAOYSA-N BHLYRWXGMIUIHG-UHFFFAOYSA-O) 138369436030 330.171 211 3.522 731119750171522211 731117581284278730 985 +1 1 0.605 0.605 -106.225 1.000 0.601 92.302 C15H23NO8 [M + H]+ C15H24NO8+ UWQOAZSOTYRGKC InChI=1S/C15H23NO8/c16-9(14(21)22)5-7-1-3-8(4-2-7)23-15-13(20)12(19)11(18)10(6-17)24-15/h1-4,9-15,17-22H,5-6,16H2 (2R,3R,4S,5S,6R)-2-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC(=CC=C1CC(C(O)O)N)OC2C(C(C(C(O2)CO)O)O)O -1.788 67241333;90768488;91093036 PUBCHEM:(67241333 90768488 91093036);PUBMED 66 346.150 212 3.532 731119654423949597 731117581326221774 986 +1 2 0.019 0.079 -342.039 0.013 0.047 49.684 C26H29N5O3 [M + H]+ C26H30N5O3+ DCVZNSHVPDUMRJ InChI=1S/C26H29N5O3/c1-17-28-29-25(34-17)22-16-23(26(2,3)4)31(30-22)20-8-6-7-19(15-20)24(32)27-14-13-18-9-11-21(33-5)12-10-18/h6-12,15-16H,13-14H2,1-5H3,(H,27,32) 3-[5-(tert-butyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrazol-1-yl]-N~1~-(4-methoxyphenethyl)benzamide CC1=NN=C(O1)C2=NN(C(=C2)C(C)(C)C)C3=CC=CC(=C3)C(=O)NCCC4=CC=C(C=C4)OC 4.700 46086561 SUPERNATURAL:(SN0062372);PUBCHEM:(46086561) 1048578 460.234 212 3.535 731119675244474810 731117581363970514 987 +1 1 0.930 0.962 -95.829 1.000 1.000 74.162 C11H20N2O5 [M + H]+ C11H21N2O5+ MYFMARDICOWMQP InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) Gamma-Glu-Leu CC(C)CC(C(=O)O)NC(=O)CCC(C(=O)O)N -2.400 4524287;7009565;92223192;92223193;139584172;88491002;89124213;89124215;151023 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0011171);MiMeDB:(MMDBc0000446 MMDBc0004599);BloodExposome:(151023);SUPERNATURAL:(SN0238576);MESH:(151023);FooDB:(FDB003617);PUBCHEM:(4524287 7009565 92223192 92223193 139584172 88491002 89124213 89124215 151023);COCONUT:(CNP0259843);METACYC:(CPD-20391);CHEBI:(68433 133038 181242);DSSTox:(DTXSID30948542);LOTUS:(Q27136932);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139375675502 261.145 212 3.538 731119648002470113 731117581401719254 988 +1 1 0.029 0.029 -234.421 1.000 0.070 117.343 C20H33NO12 [M + H]+ C20H34NO12+ GFRLMFCIHFUQJF InChI=1S/C20H33NO12/c1-12(22)29-11-16-17(30-13(2)23)18(31-14(3)24)19(32-15(4)25)20(33-16)28-10-9-27-8-7-26-6-5-21/h16-20H,5-11,21H2,1-4H3 [(3S,5S,6R)-3,4,5-triacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OCCOCCOCCN)OC(=O)C)OC(=O)C)OC(=O)C -1.924 118011396;77894823;102276529;155320458;70671810 PUBCHEM:(118011396 77894823 102276529 155320458 70671810) 2 480.208 212 3.538 731120379510063056 731117581443662298 989 +1 1 0.592 0.858 -64.968 1.000 1.000 99.866 C19H23NO3 [M + H]+ C19H24NO3+ DLDZDBDYUZLISX InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3 6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)O)OC 3.400 21149356;3014795;131858197;177088 COCONUT:(CNP0220881);SUPERNATURAL:(SN0068701);PUBCHEM:(21149356 3014795 131858197 177088);DSSTox:(DTXSID00160850 DTXSID90173631);LOTUS:(Q83043675);PUBMED:(null) 137710534722 314.176 212 3.539 731119759147332826 731117581481411038 990 +1 1 0.188 0.188 -259.388 1.000 0.996 42.706 C28H36N2O9 [M + H]+ C28H37N2O9+ SLMISZLSXLAAKK InChI=1S/C28H36N2O9/c1-4-14-17(11-20-22-16(9-10-30(20)2)15-7-5-6-8-19(15)29-22)18(26(35)36-3)13-37-27(14)39-28-25(34)24(33)23(32)21(12-31)38-28/h4-8,13-14,17,20-21,23-25,27-29,31-34H,1,9-12H2,2-3H3 Dolichantoside CN1CCC2=C(C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)NC5=CC=CC=C25 1.100 21579183;163165155;163165156;163165157;163185684;163187360;162936915;10437390;73803915 COCONUT:(CNP0207090 CNP0467290);TeroMol:(TKC176028);SUPERNATURAL:(SN0348797);MESH:(10437390);PUBCHEM:(21579183 163165155 163165156 163165157 163185684 163187360 162936915 10437390 73803915);LOTUS:(Q104403466 Q105255437 Q105255438 Q105255435 Q105255441);PUBMED:(null);KNAPSACK:(SLMISZLSXLAAKK-UHFFFAOYSA-N) 279969878 545.250 212 3.540 731119677668782543 731117581519159778 991 +1 1 0.468 0.679 -54.248 1.000 1.000 59.410 C13H10O5 [M + H]+ C13H11O5+ QWRYPHZJTWQLFX InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H 2,3',4,6-Tetrahydroxybenzophenone C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2O)O)O 2.400 86289308;440991 PUBCHEMANNOTATIONBIO:(null);SUPERNATURAL:(SN0317237);PUBCHEM:(86289308 440991);GNPS:(CCMSLIB00000848945);COCONUT:(CNP0254920);METACYC:(2346-TETRAHYDROXYBENZOPHENONE);PLANTCYC:(2346-TETRAHYDROXYBENZOPHENONE);CHEBI:(77647 15718);KEGG:(C06355);DSSTox:(DTXSID50331553);LOTUS:(Q27098205);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QWRYPHZJTWQLFX-UHFFFAOYSA-N) 137761003890 247.060 213 3.544 731119664788074859 731117581561102822 992 +1 1 0.020 0.020 -327.997 1.000 1.000 83.771 C16H18N2O4 [M + H]+ C16H19N2O4+ UKTJYKWYGRZZBQ InChI=1S/C16H18N2O4/c1-21-13-6-4-12(5-7-13)8-9-17-15(19)16(20)18-11-14-3-2-10-22-14/h2-7,10H,8-9,11H2,1H3,(H,17,19)(H,18,20) N-Furan-2-ylmethyl-N'-[2-(4-methoxy-phenyl)-ethyl]-oxalamide COC1=CC=C(C=C1)CCNC(=O)C(=O)NCC2=CC=CO2 1.800 2876462 SUPERNATURAL:(SN0373064);PUBCHEM:(2876462) 1048578 303.135 213 3.545 731119654130348306 731117581598851562 993 +1 1 0.448 0.745 -87.388 0.999 0.979 69.886 C19H20O10 [M + H]+ C19H21O10+ BZYKNVLTMWYEFA InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2 3-Glucosyliriflophenone C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O -0.100 53396784;46194470;89122160;89122184;141707119;184358;133556319;57997980 COCONUT:(CNP0208481);NORMAN:(NS00097606);SUPERNATURAL:(SN0040023);PUBCHEM:(53396784 46194470 89122160 89122184 141707119 184358 133556319 57997980);DSSTox:(DTXSID00904231);LOTUS:(Q72484861);GNPS:(CCMSLIB00000848021);PUBMED 137710800962 409.114 213 3.547 731119690058756683 731117581636600302 994 +1 1 0.083 0.083 -261.284 1.000 0.030 110.536 C15H31NO10 [M + H]+ C15H32NO10+ LOZLEEIDSOETKM InChI=1S/C15H31NO10/c1-2-3-16-4-7(19)10(21)14(8(20)5-17)26-15-13(24)12(23)11(22)9(6-18)25-15/h7-24H,2-6H2,1H3 (2R,4R,5S)-6-(propylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol CCCNCC(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O -4.100 59972434;72610816 PUBCHEM:(59972434 72610816) 2 386.203 213 3.550 731119657624203584 731117581678543346 995 +1 1 0.048 0.048 -272.920 0.998 0.997 41.844 C19H15NO6S2 [M + K]+ C19H15KNO6S2+ QYUPPINXPFCSIM InChI=1S/C19H15NO6S2/c20-28(24,25)16-9-14(19(22)23)8-15(26-10-12-6-7-27-11-12)17(16)18(21)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,22,23)(H2,20,24,25) 4-Benzoyl-5-sulfamoyl-3-(3-thenyloxy)benzoic acid C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)OCC3=CSC=C3 2.500 124181 MESH:(124181);PUBCHEM:(124181);DSSTox:(DTXSID10203025);PUBMED:(null) 137438953542 455.999 213 3.550 731119718743601999 731117581720486390 996 +1 1 0.039 0.039 -398.407 0.514 0.466 50.312 C16H10N4O6S2 [M + H]+ C16H11N4O6S2+ FEHUMPMKLDYGOB InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7,17,22H,(H,23,24,25) (3e)-3-{(2z)-[(5z)-5-(Furan-2-Ylmethylidene)-4-Oxo-1,3-Thiazolidin-2-Ylidene]hydrazinylidene}-2-Oxo-2,3-Dihydro-1h-Indole-5-Sulfonic Acid C1=COC(=C1)C=C2C(=O)N=C(S2)N=NC3=C(NC4=C3C=C(C=C4)S(=O)(=O)O)O 2.600 136400237 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(136400237);PUBMED:(null) 16777282 419.010 214 3.559 731119665643712899 731117581762429434 997 +1 1 0.027 0.027 -279.527 1.000 0.070 155.732 C19H31NO11 [M + H]+ C19H32NO11+ VKPUKCUTYAXWQE InChI=1S/C19H31NO11/c1-11(21)20-16-18(30-14(4)24)17(29-13(3)23)15(10-28-12(2)22)31-19(16)27-9-8-26-7-6-25-5/h15-19H,6-10H2,1-5H3,(H,20,21) [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-methoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCCOCCOC)COC(=O)C)OC(=O)C)OC(=O)C -1.200 68231143;57076738 PUBCHEM:(68231143 57076738) 2 450.198 214 3.559 731119684258034173 731117581808566782 998 +1 1 0.094 0.094 -227.309 1.000 0.868 60.172 C15H18O11 [M + H]+ C15H19O11+ AYYKZKTZUDGRGL InChI=1S/C15H18O11/c1-2-24-14(23)5-3-6(16)8(17)7(4-5)25-15-11(20)9(18)10(19)12(26-15)13(21)22/h3-4,9-12,15-20H,2H2,1H3,(H,21,22) Ethyl gallate 3-glucuronide CCOC(=O)C1=CC(=C(C(=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O -0.500 156908320 HMDB:(HMDB0166846);SUPERNATURAL:(SN0019123);FooDB:(FDB093706);PUBCHEM:(156908320) 537919498 375.093 214 3.560 731119678004326874 731117581896647174 1000 +1 1 0.311 0.403 -174.603 1.000 1.000 112.677 C20H23NO4 [M]+ C20H24NO4+ YLRXAIKMLINXQY InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1 (+)-Magnoflorine (iodide) C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C 2.700 154831467;163186062;929259;3999;73337 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0304413);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(73337);SUPERNATURAL:(SN0453793);MESH:(73337);FooDB:(FDB030988);PUBCHEM:(154831467 163186062 929259 3999 73337);NORMAN:(NS00093888);METACYC:(CPD-9936);PLANTCYC:(CPD-9936);CHEBI:(6641);KEGG:(C09581);DSSTox:(DTXSID00195420 DTXSID20998677 DTXSID90943972);LOTUS:(Q105350271 Q105350270 Q15426208);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138367338862 342.171 214 3.563 731119686598455847 731117581980533262 1002 +1 1 0.346 0.384 -93.737 0.889 0.911 11.048 C19H28O11 [M + Na]+ C19H28NaO11+ IVRQZYXJBVMHCW InChI=1S/C19H28O11/c20-8-19(26)9-29-18(16(19)25)28-7-12-13(22)14(23)15(24)17(30-12)27-6-5-10-1-3-11(21)4-2-10/h1-4,12-18,20-26H,5-9H2 Osmanthuside H C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(CO)O -2.200 101845626;162846779;162846780;192437;78173774 COCONUT:(CNP0108087);PUBCHEMANNOTATIONSAFETYANDTOXIC;SUPERNATURAL:(SN0156500);MESH:(192437);PUBCHEM:(101845626 162846779 162846780 192437 78173774);DSSTox:(DTXSID60933562);LOTUS:(Q105121252 Q76084642 Q105121249);GNPS:(CCMSLIB00000848796 CCMSLIB00000845682);PUBMED;KNAPSACK:(IVRQZYXJBVMHCW-UHFFFAOYSA-N) 137777647702 455.153 214 3.564 731119696085971578 731117582022476306 1003 +1 1 0.031 0.031 -357.359 1.000 1.000 68.169 C14H18N6O3 [M + H]+ C14H19N6O3+ MQTXDDWOXDUGJU InChI=1S/C14H18N6O3/c1-17-11-10(12(21)18(2)14(17)22)20(5-3-4-15)13(16-11)19-6-8-23-9-7-19/h3,5-9H2,1-2H3 3-[1,3-dimethyl-8-(morpholin-4-yl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]propanenitrile CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCOCC3)CCC#N -0.700 3154180 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3154180) 67108866 319.152 214 3.567 731119684572606988 731117582064419350 1004 +1 1 0.795 0.795 -92.610 1.000 0.982 34.784 C15H16O10 [M - H2O + H]+ C15H15O9+ LWEUFDJHDOPWFE InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24) 2,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexanedioic acid C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O -0.800 14104337;162989986;162989987;145994453 COCONUT:(CNP0262936);SUPERNATURAL:(SN0217064);PUBCHEM:(14104337 162989986 162989987 145994453) 3145730 339.071 214 3.572 731119666868449677 731117582144111134 1006 +1 1 0.067 0.080 -861.393 0.567 0.317 135.578 C36H37NO14 [M + Na]+ C36H37NNaO14+ OOFHCADWPVFKSC InChI=1S/C36H37NO14/c1-37-35(48)13-14-49-29-19-34(47,33(45)46)23(15-20-5-3-2-4-6-20)32(50-31(44)18-26(40)22-9-11-25(39)28(42)17-22)36(29,35)51-30(43)12-8-21-7-10-24(38)27(41)16-21/h2-12,16-18,23,29,32,37-42,47-48H,13-15,19H2,1H3,(H,45,46) 6-benzyl-5-{[3-(3,4-dihydroxyphenyl)-3-hydroxyprop-2-enoyl]oxy}-4a-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,7-dihydroxy-4-(methylamino)-octahydro-2H-1-benzopyran-7-carboxylic acid CNC1(CCOC2C1(C(C(C(C2)(C(=O)O)O)CC3=CC=CC=C3)OC(=O)C=C(C4=CC(=C(C=C4)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O 0.400 162884340;162884341 COCONUT:(CNP0150604);SUPERNATURAL:(SN0270819);PUBCHEM:(162884340 162884341) 3145730 730.214 214 3.573 731119981650967255 731117582181859874 1007 +1 1 0.927 0.927 -118.856 1.000 0.959 52.584 C15H16O10 [M + Na]+ C15H16NaO10+ LWEUFDJHDOPWFE InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24) 2,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexanedioic acid C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O -0.800 14104337;162989986;162989987;145994453 COCONUT:(CNP0262936);SUPERNATURAL:(SN0217064);PUBCHEM:(14104337 162989986 162989987 145994453) 3145730 379.064 214 3.574 731119685969310231 731117582219608614 1008 +1 1 0.566 0.566 -138.822 1.000 0.379 45.703 C15H16O10 [M + H]+ C15H17O10+ LWEUFDJHDOPWFE InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24) 2,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexanedioic acid C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O -0.800 14104337;162989986;162989987;145994453 COCONUT:(CNP0262936);SUPERNATURAL:(SN0217064);PUBCHEM:(14104337 162989986 162989987 145994453) 3145730 357.082 214 3.575 731119713664299811 731117582257357354 1009 +1 1 0.055 0.055 -215.403 0.994 0.990 39.877 C13H11NO7S [M + H]+ C13H12NO7S+ SFOJYGPXPWFKPY InChI=1S/C13H11NO7S/c1-20-11(15)7-9(13(17)21-2)14-12(16)8-5-3-4-6-10(8)22(14,18)19/h3-7H,1-2H3 2-[(2,3-Dihydro-3-oxo-1,2-benzoisothiazole 1,1-dioxide)-2-yl]fumaric acid dimethyl ester COC(=O)C=C(C(=O)OC)N1C(=O)C2=CC=CC=C2S1(=O)=O 0.600 53355357 PUBCHEM:(53355357) 2 326.034 215 3.577 731119673759691171 731117582337049138 1011 +1 1 0.083 0.428 -104.096 1.000 0.999 187.753 C16H30O9 [M + H]+ C16H31O9+ KCAYCKZTNBMWEB InChI=1S/C16H30O9/c1-8(4-5-11(19)16(2,3)23)9(18)7-24-15-14(22)13(21)12(20)10(6-17)25-15/h9-15,17-23H,1,4-7H2,2-3H3 2-(hydroxymethyl)-6-[(2,6,7-trihydroxy-7-methyl-3-methylideneoctyl)oxy]oxane-3,4,5-triol CC(C)(C(CCC(=C)C(COC1C(C(C(C(O1)CO)O)O)O)O)O)O -1.900 101015630;163042026;163042027;163042028;85170646;10522911 COCONUT:(CNP0323222);SUPERNATURAL:(SN0181543);PUBCHEM:(101015630 163042026 163042027 163042028 85170646 10522911);LOTUS:(Q105138656) 271581186 367.197 215 3.577 731119717565002564 731117582374797878 1012 +1 1 0.016 0.016 -364.688 1.000 1.000 102.210 C13H18F3N3O2 [M + H]+ C13H19F3N3O2+ IFLIFBDYHJJBRP InChI=1S/C13H18F3N3O2/c1-3-5-18(6-4-2)12-10(17)7-9(13(14,15)16)8-11(12)19(20)21/h7-8H,3-6,17H2,1-2H3 3-Nitro-N2,N2-dipropyl-5-(trifluoromethyl)-1,2-benzenediamine CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)N 4.051 164925 NORMAN:(NS00115850);PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(164925);DSSTox:(DTXSID40942995);PUBCHEMANNOTATIONDRUG 137539878914 306.142 215 3.581 731119705485406887 731117582450295358 1014 +1 1 0.029 0.029 -339.340 1.000 0.998 123.316 C22H24N4O8 [M + H]+ C22H25N4O8+ QORLHNKZTIWRHG InChI=1S/C22H24N4O8/c1-11-6-16(28)21(31)22(33-11)14(13-4-5-15(27)17(7-13)32-3)8-18(29)23-9-19(30)24-10-20-25-12(2)26-34-20/h4-7,14,27,31H,8-10H2,1-3H3,(H,23,29)(H,24,30) 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-N-({[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}methyl)propanamide CC1=CC(=O)C(=C(O1)C(CC(=O)NCC(=O)NCC2=NC(=NO2)C)C3=CC(=C(C=C3)O)OC)O 0.400 129895013;125428610;125428611 COCONUT:(CNP0136051);SUPERNATURAL:(SN0311109);PUBCHEM:(129895013 125428610 125428611) 3145730 473.167 215 3.582 731119828344960682 731117582492238402 1015 +1 1 0.029 0.029 -642.039 0.564 0.449 129.093 C30H41N3O10 [M + Na]+ C30H41N3NaO10+ SOMBNBNRGKHTPF InChI=1S/C30H41N3O10/c1-30(2,3)31-29(36)43-17-20-16-32(27(34)18-12-21(37-4)25(41-8)22(13-18)38-5)10-11-33(20)28(35)19-14-23(39-6)26(42-9)24(15-19)40-7/h12-15,20H,10-11,16-17H2,1-9H3,(H,31,36) Carbamic acid, (1,1-dimethylethyl)-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester CC(C)(C)NC(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC 2.900 457881 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(457881);DSSTox:(DTXSID50926342);PUBMED:(null) 137506062402 626.267 215 3.584 731119855083648885 731117582534181446 1016 +1 1 0.997 0.998 -10.534 1.000 1.000 80.356 C14H20N2O3 [M + H]+ C14H21N2O3+ SFUVCMKSYKHYLD InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18) Subaphyllin COC1=C(C=CC(=C1)C=CC(=O)NCCCCN)O 1.054 5281796;92339985;10384 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033463);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0344333);MESH:(5281796);FooDB:(FDB011505);PUBCHEM:(5281796 92339985 10384);COCONUT:(CNP0340982);CHEBI:(9299);KEGG:(C10497);DSSTox:(DTXSID90904144);LOTUS:(Q105252051 Q27108351);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SFUVCMKSYKHYLD-UHFFFAOYSA-N) 138364846462 265.155 215 3.584 731119686313243170 731117582571930186 1017 +1 1 0.029 0.055 -327.134 0.746 0.628 33.966 C15H19NO10 [M + H]+ C15H20NO10+ WTGXAWKVZMQEDA InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3 Dimboa Glucoside COC1=CC2=C(C=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)O -1.600 4480305;5288516;154496430;162946900;162946901;90659202;11132470;441563 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029710 HMDB0301843);SUPERNATURAL:(SN0419441);MESH:(4480305 5288516);FooDB:(FDB000904 FDB001501 FDB093476);PUBCHEM:(4480305 5288516 154496430 162946900 162946901 90659202 11132470 441563);COCONUT:(CNP0217424);PLANTCYC:(CPD-6562);CHEBI:(37573 168617 16603);KEGG:(C04831);DSSTox:(DTXSID101316782 DTXSID10456397);LOTUS:(Q105312532 Q27101992);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WTGXAWKVZMQEDA-UHFFFAOYSA-N) 138297868670 374.109 215 3.591 731119731968242729 731117582613873230 1018 +1 1 0.783 0.783 -482.260 0.996 0.980 47.660 C27H41NO9 [M + H]+ C27H42NO9+ LWYFOWSAZPOABS InChI=1S/C27H41NO9/c1-2-33-15-16-35-23-12-9-19-17-20(10-11-21(19)28-23)34-13-7-5-3-4-6-8-14-36-26-24(30)22(18-29)37-27(32)25(26)31/h9-12,17,22,24-27,29-32H,2-8,13-16,18H2,1H3 (3R,4S,5R,6R)-4-[8-[2-(2-ethoxyethoxy)quinolin-6-yl]oxyoctoxy]-6-(hydroxymethyl)oxane-2,3,5-triol CCOCCOC1=NC2=C(C=C1)C=C(C=C2)OCCCCCCCCOC3C(C(OC(C3O)O)CO)O 2.900 166517540 PUBCHEM:(166517540) 2 524.286 216 3.603 731119706101969586 731117582651621970 1019 +1 1 0.650 0.703 -62.429 1.000 0.016 102.993 C13H16O8 [M + Na]+ C13H16NaO8+ TZPBMNKOLMSJPF InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19) 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid C1=CC=C(C(=C1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O -0.886 101395340;4596190;7099939;7099940;7099941;7099942;7099943;7099944;7099945;7099946;141500929;54341952;54341953;139209098;151505 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0041271 HMDB0302794);SUPERNATURAL:(SN0364407);MESH:(151505 4596190 7099940);FooDB:(FDB006279 FDB021183);PUBCHEM:(101395340 4596190 7099939 7099940 7099941 7099942 7099943 7099944 7099945 7099946 141500929 54341952 54341953 139209098 151505);COCONUT:(CNP0303673);METACYC:(CPD-12628);PLANTCYC:(CPD-12628);CHEBI:(145670 176884 87766 145663);DSSTox:(DTXSID50908542 DTXSID901285581);LOTUS:(Q104393827);PUBCHEMANNOTATIONDRUG;PUBMED 138297870446 323.074 216 3.606 731119869600135205 731117582689370710 1020 +1 1 0.014 0.014 -224.899 1.000 1.000 86.584 C12H13NO7S [M + K]+ C12H13KNO7S+ AGMQWNJJTCIATM InChI=1S/C12H13NO7S/c14-12(15)11-6-3-9(20-11)7-21(18,19)10-4-1-8(2-5-10)13(16)17/h1-2,4-5,9,11H,3,6-7H2,(H,14,15) 5-[(4-Nitrophenyl)sulfonylmethyl]oxolane-2-carboxylic acid C1CC(OC1CS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O 1.000 62299237 PUBCHEM:(62299237) 2 354.004 216 3.606 731119747160011917 731117582731313754 1021 +1 1 0.420 0.420 -223.661 1.000 0.754 86.790 C15H25NO8 [M + H]+ C15H26NO8+ HKSMXUGADPFUIN InChI=1S/C15H25NO8/c1-22-14-8(18)3-2-7(4-5-16)13(14)24-15-12(21)11(20)10(19)9(6-17)23-15/h2-4,8-15,17-21H,5-6,16H2,1H3 2-{[2-(2-aminoethylidene)-5-hydroxy-6-methoxycyclohex-3-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol COC1C(C=CC(=CCN)C1OC2C(C(C(C(O2)CO)O)O)O)O -3.400 162889973;162889974 COCONUT:(CNP0156819);SUPERNATURAL:(SN0128338);PUBCHEM:(162889973 162889974) 3145730 348.166 217 3.608 731119720408740709 731117582769062494 1022 +1 1 0.406 0.406 -260.863 1.000 1.000 76.260 C15H20N2O5 [M + H]+ C15H21N2O5+ WVFMZTORJFNZPK InChI=1S/C15H20N2O5/c16-11(15(21)22)3-1-2-8-17-14(20)7-5-10-4-6-12(18)13(19)9-10/h4-7,9,11,18-19H,1-3,8,16H2,(H,17,20)(H,21,22) C1=CC(=C(C=C1C=CC(=O)NCCCCC(C(=O)O)N)O)O 0.531 101145922;145994460;139292129 COCONUT:(CNP0473374);CHEBI:(182091);SUPERNATURAL:(SN0420905);PUBCHEM:(101145922 145994460 139292129) 3145762 309.145 217 3.609 731119708551443155 731117582811005538 1023 +1 1 0.496 0.496 -41.306 0.508 0.297 38.667 C15H33NO8 [M + H]+ C15H34NO8+ DGGSCAFEGLNJGW InChI=1S/C15H33NO8/c1-17-2-3-18-4-5-19-6-7-20-8-9-21-10-11-22-12-13-23-14-15-24-16/h2-16H2,1H3 Aminooxy-PEG7-methane COCCOCCOCCOCCOCCOCCOCCON -1.700 119058225 PUBCHEM:(119058225) 2 356.228 217 3.614 731119690901811810 731117582852948582 1024 +1 1 0.157 0.157 -278.579 1.000 0.545 117.484 C20H31NO13 [M + H]+ C20H32NO13+ JBPUGXTYHUSDKT InChI=1S/C20H31NO13/c1-7-12(25)9(3-22)8(2-21-7)6-31-19-17(30)15(28)18(11(5-24)33-19)34-20-16(29)14(27)13(26)10(4-23)32-20/h2,10-11,13-20,22-30H,3-6H2,1H3 (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O -4.100 53463712;195172 MESH:(195172);PUBCHEM:(53463712 195172);DSSTox:(DTXSID40921947);PUBMED 137438953542 494.188 217 3.615 731119764037891313 731117582894891626 1025 +1 1 0.691 0.938 -51.601 1.000 1.000 64.570 C12H15NO2 [M + H]+ C12H16NO2+ VASUQTGZAPZKFK InChI=1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline CC1=NCCC2=CC(=C(C=C12)OC)OC 1.600 101683365;22652 COCONUT:(CNP0247590);CHEBI:(181377);SUPERNATURAL:(SN0385270);PUBCHEM:(101683365 22652);DSSTox:(DTXSID00786539 DTXSID80197068);LOTUS:(Q72468030);GNPS:(CCMSLIB00000079420);PUBMED:(null) 137710538850 206.118 217 3.623 731119720995943281 731117582928446062 1026 +1 1 0.902 0.936 -35.151 1.000 1.000 136.349 C18H21NO3 [M + H]+ C18H22NO3+ BOKVLBSSPUTWLV InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3 1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC 3.000 6971065;6971067;10859591;440584;440595;2752274 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0060319);SUPERNATURAL:(SN0031072);FooDB:(FDB030172);PUBCHEM:(6971065 6971067 10859591 440584 440595 2752274);COCONUT:(CNP0181011);METACYC:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);PLANTCYC:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);CHEBI:(57993 16387 57755 17041);KEGG:(C05243 C05176);DSSTox:(DTXSID80198974 DTXSID90955772);LOTUS:(Q27102185 Q27101882 Q104253177);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BOKVLBSSPUTWLV-UHFFFAOYSA-N) 138297870714 300.160 217 3.623 731119734614848576 731117582970389106 1027 +1 1 0.061 0.061 -258.928 0.999 0.246 14.079 C18H19NO3 [M + H]+ C18H20NO3+ WQXAKWGCQICCTF InChI=1S/C18H19NO3/c1-12(11-21-2)19-18(20)17-13-7-3-5-9-15(13)22-16-10-6-4-8-14(16)17/h3-10,12,17H,11H2,1-2H3,(H,19,20) N-(1-methoxypropan-2-yl)-9H-xanthene-9-carboxamide CC(COC)NC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13 3.017 717583;717585;2905426 COCONUT:(CNP0223561);SUPERNATURAL:(SN0417572);PUBCHEM:(717583 717585 2905426);DSSTox:(DTXSID701321250);PUBMED:(null) 137442099266 298.144 217 3.624 731119765371680024 731117583012332150 1028 +1 1 0.829 0.829 -162.040 1.000 1.000 64.161 C15H22N4O3 [M + H]+ C15H23N4O3+ UBMDAKWARMURDL InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19) Feruloylagmatine COC1=C(C=CC(=C1)C=CC(=O)NCCCCN=C(N)N)O 0.972 91825723;46173375;46173376;54344714 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0306244);HMDB:(HMDB0037107);METACYC:(CPD-12236);CHEBI:(86091 75544 86093);SUPERNATURAL:(SN0365912);KEGG:(C18325);MESH:(46173376);FooDB:(FDB016100);PUBCHEM:(91825723 46173375 46173376 54344714);LOTUS:(Q27145385);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858786158 307.177 217 3.624 731119710694732521 731117583050080890 1029 +1 1 0.025 0.025 -258.569 0.966 0.941 66.445 C15H20N4O3 [M + H]+ C15H21N4O3+ LUOLQTFNSLNEOI InChI=1S/C15H20N4O3/c16-9-13(20)17-10-14(21)18-12-5-3-11(4-6-12)15(22)19-7-1-2-8-19/h3-6H,1-2,7-10,16H2,(H,17,20)(H,18,21) 2-amino-N-[2-oxo-2-[4-(pyrrolidine-1-carbonyl)anilino]ethyl]acetamide C1CCN(C1)C(=O)C2=CC=C(C=C2)NC(=O)CNC(=O)CN -0.500 120377108 PUBCHEM:(120377108) 2 305.161 218 3.626 731119752998483129 731117583087829630 1030 +1 1 0.969 0.969 -32.376 1.000 0.986 66.766 C18H24O12 [M + H]+ C18H25O12+ WCVUIHQUPRXYKT InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21) Licoagroside B CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O -2.400 22297602;38356993;162961498;162961499;162961500;637142;73880679 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0232682);HMDB:(HMDB0036523);CHEBI:(142266);SUPERNATURAL:(SN0406876);FooDB:(FDB015423);PUBCHEM:(22297602 38356993 162961498 162961499 162961500 637142 73880679);DSSTox:(DTXSID501112572);LOTUS:(Q105302125 Q104400576 Q105302127 Q105302123 Q105302124);GNPS:(CCMSLIB00000853376);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WCVUIHQUPRXYKT-UHFFFAOYSA-N) 138297741434 433.135 218 3.626 731119755955467471 731117583129772674 1031 +1 1 0.108 0.108 -323.268 1.000 1.000 108.104 C20H23NO7 [M + H]+ C20H24NO7+ DQEYBJRZVBKYPL InChI=1S/C20H23NO7/c1-24-16-9-13(6-8-19(22)21-23)5-7-15(16)28-12-14-10-17(25-2)20(27-4)18(11-14)26-3/h5-11,23H,12H2,1-4H3,(H,21,22) (E)-3-(4-(3,4,5-trimethoxybenzyloxy)-3-methoxyphenyl)-N-hydroxyacrylamide (4n) COC1=CC(=CC(=C1OC)OC)COC2=C(C=C(C=C2)C=CC(=O)NO)OC 2.500 46700869 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(46700869) 16777218 390.156 218 3.630 731119897387399350 731117583209464458 1033 +1 1 0.246 0.246 -139.461 1.000 1.000 180.623 C15H22O5 [M + H]+ C15H23O5+ YNUULXDMAGEJIR InChI=1S/C15H22O5/c1-8-4-5-11-10(3)15(17)19-14(11)6-9(2)12(16)7-13(8)20-18/h6,10-14,16,18H,1,4-5,7H2,2-3H3 7-hydroperoxy-9-hydroxy-3,10-dimethyl-6-methylidene-2H,3H,3aH,4H,5H,6H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one CC1C2CCC(=C)C(CC(C(=CC2OC1=O)C)O)OO 0.800 21726161;73825127 COCONUT:(CNP0204136);TeroMol:(TKC029824);SUPERNATURAL:(SN0455479);PUBCHEM:(21726161 73825127);LOTUS:(Q105351121) 279969794 283.155 218 3.632 731119729506186226 731117583251407502 1034 +1 1 0.529 0.676 -112.005 1.000 0.999 226.072 C21H32O10 [M + H]+ C21H33O10+ HCLCMXGQPIHMSN InChI=1S/C21H32O10/c1-11(4-5-21(28)19(2)7-12(23)8-20(21,3)29-10-19)6-14(24)31-18-17(27)16(26)15(25)13(9-22)30-18/h4-6,12-13,15-18,22-23,25-28H,7-10H2,1-3H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoate CC(=CC(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC2(C3(CC(CC2(OC3)C)O)C)O -0.900 51136356;102114381;75614498 COCONUT:(CNP0086780);TeroMol:(TKC157130);SUPERNATURAL:(SN0121801);PUBCHEM:(51136356 102114381 75614498);GNPS:(CCMSLIB00000849319);PUBMED:(null) 11538498 445.208 218 3.633 731119744467268737 731117583289156242 1035 +1 1 0.820 0.931 -16.191 1.000 0.333 137.423 C27H30O15 [M + H]+ C27H31O15+ FIAAVMJLAGNUKW InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2 Violantin C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O -2.300 95223013;95223015;95223017;95223018;124871068;124871069;124871070;162467883;5315476;154497665;134729580;22524632;69542256;162845814;162845815;162845816;162845817;162845818;162845819;162845820;162845821;162845822;162845823;162845824;162845825;162845826;162845827;162845828;162845829;162845830;162845831;89598106;3084407;99933040;129320472;13338921;13338922;13338924;133809;442664;44184146;44184308;44257674;44257678;44257679;24721277 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030708);BloodExposome:(3084407 442664);LIPIDMAPS:(LMPK12110218 LMPK12110222 LMPK12110223);SUPERNATURAL:(SN0086271);MESH:(133809 442664 3084407 129320472);FooDB:(FDB002630);PUBCHEM:(95223013 95223015 95223017 95223018 124871068 124871069 124871070 162467883 5315476 154497665 134729580 22524632 69542256 162845814 162845815 162845816 162845817 162845818 162845819 162845820 162845821 162845822 162845823 162845824 162845825 162845826 162845827 162845828 162845829 162845830 162845831 89598106 3084407 99933040 129320472 13338921 13338922 13338924 133809 442664 44184146 44184308 44257674 44257678 44257679 24721277);GNPS:(CCMSLIB00000847333 CCMSLIB00000847304 CCMSLIB00000845378 CCMSLIB00000847302 CCMSLIB00000077238);COCONUT:(CNP0106966);NORMAN:(NS00097670);METACYC:(CPD-20014);PLANTCYC:(CPD-20014);CHEBI:(69814);KEGG:(C10195);DSSTox:(DTXSID80904219);LOTUS:(Q104995543 Q104995546 Q104246935 Q104995548 Q72516285 Q115949854 Q104995560 Q104995547 Q104995561 Q104995550 Q104995544 Q104387517);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FIAAVMJLAGNUKW-UHFFFAOYSA-N) 140449814910 595.167 218 3.634 731120039503002532 731117583335293590 1036 +1 2 0.296 0.296 -404.307 0.121 0.687 38.939 C26H29N5O5 [M + H]+ C26H30N5O5+ YGWGXYAVIBTFHK InChI=1S/C26H29N5O5/c1-34-14-6-13-31-23(27)18(16-19-24(31)29-22-7-4-5-12-30(22)26(19)33)25(32)28-11-10-17-8-9-20(35-2)21(15-17)36-3/h4-5,7-9,12,15-16,27H,6,10-11,13-14H2,1-3H3,(H,28,32) N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.0³,⁸]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide COCCCN1C2=C(C=C(C1=N)C(=O)NCCC3=CC(=C(C=C3)OC)OC)C(=O)N4C=CC=CC4=N2 1.600 3335249 COCONUT:(CNP0231392);SUPERNATURAL:(SN0450069);PUBCHEM:(3335249) 3145730 492.224 218 3.636 731119749575931032 731117583373042330 1037 +1 1 0.053 0.053 -415.263 1.000 1.000 83.805 C19H26N2O8S [M + H]+ C19H27N2O8S+ GPHRGVHMPPBSFE InChI=1S/C19H26N2O8S/c1-28-14-8-11(9-15(29-2)17(14)23)4-3-7-30-10-13(19(26)27)21-16(22)6-5-12(20)18(24)25/h3-4,8-9,12-13,23H,5-7,10,20H2,1-2H3,(H,21,22)(H,24,25)(H,26,27) 2-amino-4-[(1-carboxy-2-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]sulfanyl}ethyl)carbamoyl]butanoic acid COC1=CC(=CC(=C1O)OC)C=CCSCC(C(=O)O)NC(=O)CCC(C(=O)O)N -1.800 15553259;162929119;162929120 COCONUT:(CNP0198914);SUPERNATURAL:(SN0111785);PUBCHEM:(15553259 162929119 162929120) 3145730 443.149 218 3.637 731119780907382142 731117583410791070 1038 +1 1 0.024 0.024 -526.601 1.000 1.000 56.578 C18H26N2O5 [M + H]+ C18H27N2O5+ IECNGONADCIGEL InChI=1S/C18H26N2O5/c1-3-5-11-15(17(22)19-12-16(21)24-4-2)20-18(23)25-13-14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H,19,22)(H,20,23) Carbobenzyloxy-DL-norleucylglycine ethyl ester CCCCC(C(=O)NCC(=O)OCC)NC(=O)OCC1=CC=CC=C1 2.900 92225116;92225117;315207 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(92225116 92225117 315207) 67108866 351.192 218 3.637 731119719817343834 731117583461122722 1039 +1 1 0.024 0.024 -794.603 1.000 1.000 54.005 C27H37N5O7 [M + H]+ C27H38N5O7+ WGMJESWKZXWVLU InChI=1S/C27H37N5O7/c1-30(2)12-13-31(3)23-24(33)22(21-16-38-25(23)39-21)32(26(34)28-17-8-6-10-19(14-17)36-4)27(35)29-18-9-7-11-20(15-18)37-5/h6-11,14-15,21-25,33H,12-13,16H2,1-5H3,(H,28,34)(H,29,35) 1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)carbamoyl]urea CN(C)CCN(C)C1C(C(C2COC1O2)N(C(=O)NC3=CC(=CC=C3)OC)C(=O)NC4=CC(=CC=C4)OC)O 2.400 45360550 SUPERNATURAL:(SN0409660);PUBCHEM:(45360550) 1048578 544.278 218 3.638 731120010092542804 731117583498871462 1040 +1 1 0.680 0.855 -103.976 0.998 0.500 170.576 C27H32O16 [M + H]+ C27H33O16+ LNMNCAAOLZJCPN InChI=1S/C27H32O16/c28-6-12-17(33)22(38)24(40)26(42-12)15-19(35)14(11(32)5-10(31)8-1-3-9(30)4-2-8)20(36)16(21(15)37)27-25(41)23(39)18(34)13(7-29)43-27/h1-4,12-13,17-18,22-30,33-41H,5-7H2 3,5-di-C-glucosyl-2,4,4',6-tetrahydroxydibenzoylmethane C1=CC(=CC=C1C(=O)CC(=O)C2=C(C(=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O -2.700 129320407;129320408 PUBCHEMANNOTATIONBIO;METACYC:(CPD-20023);PLANTCYC:(CPD-20023);PUBCHEM:(129320407 129320408);PUBCHEMANNOTATIONDRUG;PUBMED 50464834 613.177 218 3.638 731120352079314704 731117583553397418 1041 +1 1 0.208 0.208 -106.111 0.944 0.952 15.067 C13H24O9 [M + Na]+ C13H24NaO9+ NJHCQNYVEMSEGZ InChI=1S/C13H24O9/c1-13(2)21-6(3-14)8(22-13)5-19-12-11(18)10(17)9(16)7(4-15)20-12/h6-12,14-18H,3-5H2,1-2H3 2,2-Dimethyl-4beta-[(beta-D-glucopyranosyloxy)methyl]-1,3-dioxolane-5alpha-methanol CC1(OC(C(O1)COC2C(C(C(C(O2)CO)O)O)O)CO)C -2.400 102504684;102504685 PUBCHEM:(102504684 102504685) 2 347.132 218 3.639 731119722568807321 731117583595340462 1042 +1 1 0.025 0.025 -473.946 0.859 0.865 69.174 C16H27N5O5 [M + H]+ C16H28N5O5+ OHZIZVWQXJPBJS InChI=1S/C16H27N5O5/c1-8(2)4-11(17)14(23)20-12(5-10-6-18-7-19-10)15(24)21-13(9(3)22)16(25)26/h6-9,11-13,22H,4-5,17H2,1-3H3,(H,18,19)(H,20,23)(H,21,24)(H,25,26) H-DL-Leu-DL-His-DL-xiThr-OH CC(C)CC(C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)O)C(=O)O)N -3.000 145456437;18222129 CHEBI:(159257);PUBCHEM:(145456437 18222129) 34 370.208 219 3.642 731119725727118255 731117583675032246 1044 +1 2 0.022 0.022 -368.201 0.019 0.027 20.766 C19H21N5O5 [M + H]+ C19H22N5O5+ CDNHSPOOIPWFPF InChI=1S/C19H21N5O5/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)14(20-17)11-10-12-8-7-9-13(29-4)15(12)24(27)28/h7-11H,5-6H2,1-4H3 (E)-1,3-Diethyl-8-(3-methoxy-2-nitrostyryl)-7-methylxanthine CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)C=CC3=C(C(=CC=C3)OC)[N+](=O)[O-])C 2.400 6448903;3074136 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6448903 3074136) 67108866 400.161 219 3.642 731120087389371487 731117583712780986 1045 +1 1 0.825 0.958 -22.436 0.999 0.972 61.663 C16H18O9 [M + H]+ C16H19O9+ CWVRJTMFETXNAD InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) Heriguard C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O -0.400 134298658;58545420;58877657;6537496;6574999;6575000;6604240;6604619;9998242;6875767;75360770;5280633;5282098;5315832;5318529;51136363;147305083;147305085;53744398;134694233;134725522;7003561;7067332;7067333;7067334;7067335;102053183;162711223;162882555;162882556;162882557;162882558;162882559;162882560;162882561;6328712;6353336;6436237;97043858;59400402;94854309;76319361;16757870;89953037;70639896;92448125;139557019;25210304;25244622;60074140;129010242;89007322;89043351;89049934;90714044;89360385;90835443;90933851;131707983;123773323;123802666;68047465;68056103;1794424;1794425;1794426;1794427;24207715;153309010;123134024;9476;123426002;73081;91492;26297970;25789091;348159;91150816;12310829;12310830;12310831;11870307;11870308;11870309;11870310;90057486;71314735;71314736;44135450;57476659;44426057 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003164 HMDB0029278 HMDB0032849 HMDB0040690 HMDB0240477 HMDB0242450);MiMeDB:(MMDBc0052942);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280633 12310829 6436237 1794426 1794427 5315832 73081 9476 12310830);SUPERNATURAL:(SN0057764);MESH:(73081 1794427 5280633 5315832 6436237 12310829);FooDB:(FDB000275 FDB002562 FDB004038 FDB006821 FDB011810 FDB020490 FDB031207);PUBCHEM:(134298658 58545420 58877657 6537496 6574999 6575000 6604240 6604619 9998242 6875767 75360770 5280633 5282098 5315832 5318529 51136363 147305083 147305085 53744398 134694233 134725522 7003561 7067332 7067333 7067334 7067335 102053183 162711223 162882555 162882556 162882557 162882558 162882559 162882560 162882561 6328712 6353336 6436237 97043858 59400402 94854309 76319361 16757870 89953037 70639896 92448125 139557019 25210304 25244622 60074140 129010242 89007322 89043351 89049934 90714044 89360385 90835443 90933851 131707983 123773323 123802666 68047465 68056103 1794424 1794425 1794426 1794427 24207715 153309010 123134024 9476 123426002 73081 91492 26297970 25789091 348159 91150816 12310829 12310830 12310831 11870307 11870308 11870309 11870310 90057486 71314735 71314736 44135450 57476659 44426057);GNPS:(CCMSLIB00000078884 CCMSLIB00000081766 CCMSLIB00003137789 CCMSLIB00003140071 CCMSLIB00000078885);COCONUT:(CNP0148557);NORMAN:(NS00015066 NS00079336 NS00080142 NS00097276);METACYC:(CAFFEOYLQUINATE CPDQT-516);PLANTCYC:(CAFFEOYLQUINATE);CHEBI:(95271 57754 139434 75489 143036 16112 57644 175533 182187 178007 16384 143538);KEGG:(C00852 C17147);DSSTox:(DTXSID101315427 DTXSID101318952 DTXSID3024786 DTXSID601315272 DTXSID701029769 DTXSID80859336);LOTUS:(Q104971544 Q104252693 Q104971547 Q104971615 Q103818125 Q27251884 Q104971614 Q104971546 Q104971607 Q104971608 Q6992128 Q421964 Q27145345 Q104971606 Q104971613 Q104400401);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CWVRJTMFETXNAD-UHFFFAOYSA-N) 139443181950 355.103 219 3.645 731119722833048484 731117583792472770 1047 +1 1 0.048 0.048 -232.834 1.000 0.950 106.273 C16H26O10 [M + H]+ C16H27O10+ JBDAUMZAHCQFLU InChI=1S/C16H26O10/c1-16(22)4-7(18)6-3-9(23-2)25-14(10(6)16)26-15-13(21)12(20)11(19)8(5-17)24-15/h3,7-15,17-22H,4-5H2,1-2H3 Ajureptaside C CC1(CC(C2=CC(OC(C21)OC3C(C(C(C(O3)CO)O)O)O)OC)O)O -3.200 53492930;101955911;76046530 COCONUT:(CNP0132676);SUPERNATURAL:(SN0160727);PUBCHEM:(53492930 101955911 76046530);LOTUS:(Q105124239) 271581186 379.161 219 3.645 731119726578561990 731117583830221510 1048 +1 1 0.010 0.010 -262.085 0.998 0.995 52.493 C28H18O7 [M + K]+ C28H18KO7+ RKTZIOJSJJTPIL InChI=1S/C28H18O7/c29-25(30)21-13-5-1-9-17(21)19-11-3-7-15-23(19)27(33)35-28(34)24-16-8-4-12-20(24)18-10-2-6-14-22(18)26(31)32/h1-16H,(H,29,30)(H,31,32) 2-[2-[2-(2-Carboxyphenyl)benzoyl]oxycarbonylphenyl]benzoic acid C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)OC(=O)C3=CC=CC=C3C4=CC=CC=C4C(=O)O)C(=O)O 5.506 21115187 NORMAN:(NS00081483);PUBCHEM:(21115187) 262146 505.067 219 3.645 731119764675425548 731117583872164554 1049 +1 3 0.131 0.131 -287.493 0.109 0.124 39.984 C20H19N5O5S2 [M + Na]+ C20H19N5NaO5S2+ JRQHJDMVYPZDRI InChI=1S/C20H19N5O5S2/c1-28-14-5-3-2-4-13(14)22-19-24-25-20(32-19)31-11-17(26)23-18(27)21-12-6-7-15-16(10-12)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H,22,24)(H2,21,23,26,27) N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide COC1=CC=CC=C1NC2=NN=C(S2)SCC(=O)NC(=O)NC3=CC4=C(C=C3)OCCO4 3.800 2611589 CHEBI:(105854);PUBCHEM:(2611589);PUBMED 98 496.073 219 3.645 731119857222743937 731117583918301902 1050 +1 1 0.826 0.956 -25.252 1.000 1.000 84.575 C16H18O9 [M + Na]+ C16H18NaO9+ CWVRJTMFETXNAD InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) Heriguard C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O -0.400 134298658;58545420;58877657;6537496;6574999;6575000;6604240;6604619;9998242;6875767;75360770;5280633;5282098;5315832;5318529;51136363;147305083;147305085;53744398;134694233;134725522;7003561;7067332;7067333;7067334;7067335;102053183;162711223;162882555;162882556;162882557;162882558;162882559;162882560;162882561;6328712;6353336;6436237;97043858;59400402;94854309;76319361;16757870;89953037;70639896;92448125;139557019;25210304;25244622;60074140;129010242;89007322;89043351;89049934;90714044;89360385;90835443;90933851;131707983;123773323;123802666;68047465;68056103;1794424;1794425;1794426;1794427;24207715;153309010;123134024;9476;123426002;73081;91492;26297970;25789091;348159;91150816;12310829;12310830;12310831;11870307;11870308;11870309;11870310;90057486;71314735;71314736;44135450;57476659;44426057 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003164 HMDB0029278 HMDB0032849 HMDB0040690 HMDB0240477 HMDB0242450);MiMeDB:(MMDBc0052942);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280633 12310829 6436237 1794426 1794427 5315832 73081 9476 12310830);SUPERNATURAL:(SN0057764);MESH:(73081 1794427 5280633 5315832 6436237 12310829);FooDB:(FDB000275 FDB002562 FDB004038 FDB006821 FDB011810 FDB020490 FDB031207);PUBCHEM:(134298658 58545420 58877657 6537496 6574999 6575000 6604240 6604619 9998242 6875767 75360770 5280633 5282098 5315832 5318529 51136363 147305083 147305085 53744398 134694233 134725522 7003561 7067332 7067333 7067334 7067335 102053183 162711223 162882555 162882556 162882557 162882558 162882559 162882560 162882561 6328712 6353336 6436237 97043858 59400402 94854309 76319361 16757870 89953037 70639896 92448125 139557019 25210304 25244622 60074140 129010242 89007322 89043351 89049934 90714044 89360385 90835443 90933851 131707983 123773323 123802666 68047465 68056103 1794424 1794425 1794426 1794427 24207715 153309010 123134024 9476 123426002 73081 91492 26297970 25789091 348159 91150816 12310829 12310830 12310831 11870307 11870308 11870309 11870310 90057486 71314735 71314736 44135450 57476659 44426057);GNPS:(CCMSLIB00000078884 CCMSLIB00000081766 CCMSLIB00003137789 CCMSLIB00003140071 CCMSLIB00000078885);COCONUT:(CNP0148557);NORMAN:(NS00015066 NS00079336 NS00080142 NS00097276);METACYC:(CAFFEOYLQUINATE CPDQT-516);PLANTCYC:(CAFFEOYLQUINATE);CHEBI:(95271 57754 139434 75489 143036 16112 57644 175533 182187 178007 16384 143538);KEGG:(C00852 C17147);DSSTox:(DTXSID101315427 DTXSID101318952 DTXSID3024786 DTXSID601315272 DTXSID701029769 DTXSID80859336);LOTUS:(Q104971544 Q104252693 Q104971547 Q104971615 Q103818125 Q27251884 Q104971614 Q104971546 Q104971607 Q104971608 Q6992128 Q421964 Q27145345 Q104971606 Q104971613 Q104400401);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CWVRJTMFETXNAD-UHFFFAOYSA-N) 139443181950 377.085 219 3.645 731120091252325493 731117583956050642 1051 +1 1 0.040 0.040 -247.893 1.000 0.851 67.661 C21H25NO10 [M + H]+ C21H26NO10+ PFIXWQFUJUBYIX InChI=1S/C21H25NO10/c1-11(23)28-10-17-19(29-12(2)24)20(30-13(3)25)18(21(32-17)31-14(4)26)22-9-15-7-5-6-8-16(15)27/h5-9,17-21,27H,10H2,1-4H3 2-(Salicylideneamino)-1-O,3-O,4-O,6-O-tetraacetyl-2-deoxy-alpha-D-glucopyranose CC(=O)OCC1C(C(C(C(O1)OC(=O)C)N=CC2=CC=CC=C2O)OC(=O)C)OC(=O)C 0.700 136867113;136867114 PUBCHEM:(136867113 136867114) 2 452.156 219 3.645 731120012386827104 731117583997993686 1052 +1 1 0.018 0.018 -235.401 0.999 0.981 33.632 C21H25NO10 [M + Na]+ C21H25NNaO10+ HKXIPGPOUUKMAQ InChI=1S/C21H25NO10/c1-11(23)28-10-17-18(29-12(2)24)19(30-13(3)25)20(31-14(4)26)21(32-17)22-9-15-7-5-6-8-16(15)27/h5-9,17-21,27H,10H2,1-4H3 [3,4,5-tris(acetyloxy)-6-{[(2-hydroxyphenyl)methylidene]amino}oxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)N=CC2=CC=CC=C2O)OC(=O)C)OC(=O)C)OC(=O)C 0.700 136667077;136667078;136667079;136667080;137027609;137027610;137027611;137157568;162809441;135968949;139069533 COCONUT:(CNP0053899);PUBCHEM:(136667077 136667078 136667079 136667080 137027609 137027610 137027611 137157568 162809441 135968949 139069533) 2097154 474.138 219 3.645 731119737215317067 731117584086074074 1053 +1 1 0.680 0.680 -146.328 1.000 1.000 88.164 C15H15NO5 [M + H]+ C15H16NO5+ XRVIWWMFPXBKLJ InChI=1S/C15H15NO5/c17-11-3-1-9(7-13(11)19)5-6-16-15(21)10-2-4-12(18)14(20)8-10/h1-4,7-8,17-20H,5-6H2,(H,16,21) N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide C1=CC(=C(C=C1CCNC(=O)C2=CC(=C(C=C2)O)O)O)O 1.700 10062685 COCONUT:(CNP0185318);SUPERNATURAL:(SN0438390);PUBCHEM:(10062685);LOTUS:(Q105340825);PUBMED:(null) 271581250 290.103 219 3.646 731119727841047505 731117584211903198 1055 +1 1 0.865 0.865 -159.314 1.000 0.999 28.607 C27H32O17 [M - H2O + H]+ C27H31O16+ OSOBYAYBSCOAHU InChI=1S/C27H32O17/c28-6-14(34)19(35)21(37)17(44-27-24(40)23(39)20(36)16(7-29)43-27)8-41-26-22(38)18-13(33)4-10(30)5-15(18)42-25(26)9-1-2-11(31)12(32)3-9/h1-5,14,16-17,19-21,23-24,27-37,39-40H,6-8H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R)-3,4,5,6-tetrahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]chromen-4-one C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC(C(C(C(CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O -2.300 138457963 PUBCHEM:(138457963) 2 611.162 219 3.647 731119728239506396 731117584258040546 1056 +1 1 0.372 0.553 -80.219 1.000 1.000 57.048 C15H12O7 [M + H]+ C15H13O7+ VSJCDPYIMBSOKN InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H Dihydrorobinetin C1=CC2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C(=C3)O)O)O 0.900 17751005;6708707;71775272;36690361;20399 COCONUT:(CNP0275146);NORMAN:(NS00049195);SUPERNATURAL:(SN0398789);MESH:(20399 6708707 17751005);PUBCHEM:(17751005 6708707 71775272 36690361 20399);DSSTox:(DTXSID101315158 DTXSID60918435);LOTUS:(Q82890532 Q105292232 Q72466204);GNPS:(CCMSLIB00000847144);PUBMED:(null);KNAPSACK:(VSJCDPYIMBSOKN-UHFFFAOYSA-N) 137710800982 305.066 219 3.647 731119742374311020 731117584299983590 1057 +1 1 0.932 0.932 -124.096 1.000 1.000 71.083 C27H32O17 [M + H]+ C27H33O17+ OSOBYAYBSCOAHU InChI=1S/C27H32O17/c28-6-14(34)19(35)21(37)17(44-27-24(40)23(39)20(36)16(7-29)43-27)8-41-26-22(38)18-13(33)4-10(30)5-15(18)42-25(26)9-1-2-11(31)12(32)3-9/h1-5,14,16-17,19-21,23-24,27-37,39-40H,6-8H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R)-3,4,5,6-tetrahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]chromen-4-one C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC(C(C(C(CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O -2.300 138457963 PUBCHEM:(138457963) 2 629.172 219 3.648 731119768370607407 731117584337732330 1058 +1 1 0.209 0.209 -265.601 1.000 0.973 37.583 C21H23NO10 [M + Na]+ C21H23NNaO10+ JWHNJSJMGCHZAZ InChI=1S/C21H23NO10/c1-30-20(29)12-8-10(24)6-7-13(12)22-19(28)11-4-2-3-5-14(11)31-21-18(27)17(26)16(25)15(9-23)32-21/h2-8,15-18,21,23-27H,9H2,1H3,(H,22,28) N-(2'-Beta-Glucopyranosylsalicyl)-5-Hydroxyanthranilic COC(=O)C1=C(C=CC(=C1)O)NC(=O)C2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O 0.600 21580548;73804570 COCONUT:(CNP0030258);SUPERNATURAL:(SN0177028);PUBCHEM:(21580548 73804570) 3145730 472.122 219 3.648 731119813287409220 731117584379675374 1059 +1 1 0.147 0.147 -205.910 1.000 0.996 180.490 C16H16O9 [M + H]+ C16H17O9+ DAAUWJOVVHHQEF InChI=1S/C16H16O9/c1-5-12(20)14(22)15(23)16(24-5)25-6-2-7-11(8(17)3-6)9(18)4-10(19)13(7)21/h2-5,12,14-18,20,22-23H,1H3 4,5-dihydroxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynaphthalene-1,2-dione CC1C(C(C(C(O1)OC2=CC3=C(C(=C2)O)C(=CC(=O)C3=O)O)O)O)O -0.600 163190495 SUPERNATURAL:(SN0276473);PUBCHEM:(163190495);LOTUS:(Q105201107) 269484034 353.087 219 3.649 731119768718734650 731117584421618418 1060 +1 1 0.238 0.238 -160.463 1.000 0.569 52.648 C15H13NO5 [M + H]+ C15H14NO5+ OMOVLAYIAWMKKB InChI=1S/C15H13NO5/c1-21-15(20)10-7-6-9(17)8-12(10)16-14(19)11-4-2-3-5-13(11)18/h2-8,17-18H,1H3,(H,16,19) methyl 4-hydroxy-2-(2-hydroxybenzamido)benzoate COC(=O)C1=C(C=C(C=C1)O)NC(=O)C2=CC=CC=C2O 3.000 179712 COCONUT:(CNP0244454);SUPERNATURAL:(SN0269596);PUBCHEM:(179712);DSSTox:(DTXSID50239368) 137442099202 288.087 219 3.649 731119731053884435 731117584505504506 1062 +1 1 0.266 0.266 -284.635 1.000 0.938 85.862 C21H23NO10 [M + H]+ C21H24NO10+ JWHNJSJMGCHZAZ InChI=1S/C21H23NO10/c1-30-20(29)12-8-10(24)6-7-13(12)22-19(28)11-4-2-3-5-14(11)31-21-18(27)17(26)16(25)15(9-23)32-21/h2-8,15-18,21,23-27H,9H2,1H3,(H,22,28) N-(2'-Beta-Glucopyranosylsalicyl)-5-Hydroxyanthranilic COC(=O)C1=C(C=CC(=C1)O)NC(=O)C2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O 0.600 21580548;73804570 COCONUT:(CNP0030258);SUPERNATURAL:(SN0177028);PUBCHEM:(21580548 73804570) 3145730 450.140 219 3.650 731119895885838496 731117584547447550 1063 +1 1 0.036 0.036 -220.696 0.950 0.954 61.324 C11H14N4O4 [M + Na]+ C11H14N4NaO4+ DXYUWFJRADHSAG InChI=1S/C11H14N4O4/c1-2-19-9-5-7(3-4-8(9)16)6-13-15-11(18)14-10(12)17/h3-6,16H,2H2,1H3,(H4,12,14,15,17,18) 1-carbamoyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea CCOC1=C(C=CC(=C1)C=NNC(=O)NC(=O)N)O 1.300 135793988 PUBCHEM:(135793988) 2 289.091 219 3.650 731119737362117718 731117584585196290 1064 +1 1 0.094 0.094 -255.778 1.000 1.000 124.662 C13H21NO6 [M + H]+ C13H22NO6+ CEHASVMRIVDPNP InChI=1S/C13H21NO6/c1-6-3-8-9(4-7(6)2)14(19)20-13(8)12(18)11(17)10(16)5-15/h8,10-13,15-18H,3-5H2,1-2H3 (3S)-3-[(1S,2S,3R)-1,2,3,4-Tetrahydroxybutyl]-5,6-dimethyl-3,3a,4,7-tetrahydro-2,1-benzisoxazole 1-oxide CC1=C(CC2=[N+](OC(C2C1)C(C(C(CO)O)O)O)[O-])C -2.200 101033518;101033519;101033520;21673810 PUBCHEM:(101033518 101033519 101033520 21673810) 2 288.145 219 3.650 731120020767046542 731117584627139334 1065 +1 1 0.058 0.058 -242.764 0.981 0.979 59.383 C23H30N2O10 [M + H]+ C23H31N2O10+ AKNNGPMZATZPTP InChI=1S/C23H30N2O10/c1-12(17-9-7-6-8-10-17)24-23(30)25-22-21(34-16(5)29)20(33-15(4)28)19(32-14(3)27)18(35-22)11-31-13(2)26/h6-10,12,18-22H,11H2,1-5H3,(H2,24,25,30) 1-(2-O,3-O,4-O,6-O-Tetraacetyl-alpha-D-glucopyranosyl)-3-[(S)-alpha-methylbenzyl]urea CC(C1=CC=CC=C1)NC(=O)NC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0.900 101047720;101047721 PUBCHEM:(101047720 101047721) 2 495.198 219 3.650 731119824901437054 731117584664888074 1066 +1 1 0.779 0.779 -157.466 1.000 1.000 64.022 C27H32O17 [M + Na]+ C27H32NaO17+ OSOBYAYBSCOAHU InChI=1S/C27H32O17/c28-6-14(34)19(35)21(37)17(44-27-24(40)23(39)20(36)16(7-29)43-27)8-41-26-22(38)18-13(33)4-10(30)5-15(18)42-25(26)9-1-2-11(31)12(32)3-9/h1-5,14,16-17,19-21,23-24,27-37,39-40H,6-8H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R)-3,4,5,6-tetrahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]chromen-4-one C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC(C(C(C(CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O -2.300 138457963 PUBCHEM:(138457963) 2 651.154 219 3.652 731119741388649569 731117584702636814 1067 +1 2 0.265 0.265 -108.707 0.158 0.010 29.909 C18H26O13 [M + Na]+ C18H26NaO13+ BSLDUMMCFUUGHA InChI=1S/C18H26O13/c1-27-15(25)5-4-29-17(8-7(5)11(21)12(22)9(8)16(26)28-2)31-18-14(24)13(23)10(20)6(3-19)30-18/h4,6-14,17-24H,3H2,1-2H3 Myxopyroside COC(=O)C1C2C(C(C1O)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC -2.700 95224502;75111193;162857896;11004866;45360282 COCONUT:(CNP0120817);TeroMol:(TKC130621 TKC130622 TKC021627 TKC130623);SUPERNATURAL:(SN0034193);PUBCHEM:(95224502 75111193 162857896 11004866 45360282);LOTUS:(Q104945288);GNPS:(CCMSLIB00000850428);PUBMED:(null);KNAPSACK:(BSLDUMMCFUUGHA-UHFFFAOYSA-N) 279973970 473.126 219 3.652 731119770618754388 731117584740385554 1068 +1 1 0.047 0.047 -580.531 0.999 1.000 83.036 C21H24N2O9 [M + H]+ C21H25N2O9+ HCKQCACCKTUAQG InChI=1S/C21H24N2O9/c1-23-11(8-10-4-6-13(30-2)16(31-3)15(10)25)18(27)22-21(19(23)28)9-20(29)14(32-21)7-5-12(24)17(20)26/h4-8,12,14,17,24-26,29H,9H2,1-3H3,(H,22,27) Penispirozine G CN1C(=CC2=C(C(=C(C=C2)OC)OC)O)C(=O)NC3(C1=O)CC4(C(O3)C=CC(C4O)O)O -1.300 156580836;156580837 SUPERNATURAL:(SN0121786);PUBCHEM:(156580836 156580837);LOTUS:(Q110169307 Q110169306) 269484034 449.156 220 3.660 731119821625685608 731117584790717206 1069 +1 1 0.153 0.153 -219.491 1.000 0.991 114.145 C21H39NO11 [M + H]+ C21H40NO11+ QOFHGUDPNFUDAH InChI=1S/C21H39NO11/c1-11(23)22-14-17(27-5)16(13(10-25-3)31-20(14)30-8)33-21-19(29-7)18(28-6)15(26-4)12(32-21)9-24-2/h12-21H,9-10H2,1-8H3,(H,22,23) beta-Mannosyl-(1-4)-N-acetylglucosamine, permethyl CC(=O)NC1C(C(C(OC1OC)COC)OC2C(C(C(C(O2)COC)OC)OC)OC)OC -1.500 6427836 PUBCHEM:(6427836) 2 482.260 220 3.664 731119750997800110 731117584828465946 1070 +1 1 0.501 0.501 -160.691 1.000 1.000 65.370 C19H21NO4 [M + H]+ C19H22NO4+ WHFUDAOCYRYAKQ InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3 Corytuberine CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC 3.004 25201991;160500;347379;12304091 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0303999);SUPERNATURAL:(SN0410243);MESH:(160500);FooDB:(FDB030167);PUBCHEM:(25201991 160500 347379 12304091);COCONUT:(CNP0187393);NORMAN:(NS00094702);METACYC:(CPD-9935);PLANTCYC:(CPD-9935);CHEBI:(81200);KEGG:(C17591);DSSTox:(DTXSID40199649);LOTUS:(Q104667276 Q27155145 Q105305281);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHFUDAOCYRYAKQ-UHFFFAOYSA-N) 138298132862 328.155 220 3.665 731120023392680857 731117584878797598 1071 +1 1 0.159 0.159 -271.772 1.000 0.861 61.705 C19H25NO8 [M + H]+ C19H26NO8+ GWMMTXPUFREJAY InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3 ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O 0.400 101630361;131751633 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0305605);HMDB:(HMDB0034873);CHEBI:(190835);SUPERNATURAL:(SN0117205);FooDB:(FDB013447);PUBCHEM:(101630361 131751633);DSSTox:(DTXSID401211606);PUBCHEMANNOTATIONDRUG:(null) 138029301802 396.166 220 3.666 731119782790624671 731117584920740642 1072 +1 1 0.083 0.083 -372.953 1.000 0.179 95.750 C19H35NO11 [M + H]+ C19H36NO11+ CCPLMIHCZUHWSZ InChI=1S/C19H35NO11/c1-9-12(23)14(25)17(29-10(2)22)19(28-9)31-16-13(24)11(8-21)30-18(15(16)26)27-7-5-3-4-6-20/h9,11-19,21,23-26H,3-8,20H2,1-2H3 5-aminopentyl 3-O-(2-O-acetyl-6-deoxy-alpha-L-talopyranosyl)-beta-D-glucopyranoside CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCCCCN)CO)O)OC(=O)C)O)O -2.400 129626723 CHEBI:(138185);PUBCHEM:(129626723) 34 454.229 221 3.676 731119754776868037 731117584958489382 1073 +1 3 0.139 0.139 -526.579 0.084 0.138 48.990 C22H31N9O3 [M + Na]+ C22H31N9NaO3+ ZGRDYKFVDCFJCZ InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24) 1-(4-(5-(5-Amino-6-(5-(tert-butyl)-1,3,4-oxadiazol-2-yl)pyrazin-2-yl)-1-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl)-3-hydroxypropan-1-one CCN1C(=NC(=N1)C2CCN(CC2)C(=O)CCO)C3=CN=C(C(=N3)C4=NN=C(O4)C(C)(C)C)N 0.100 76685059 PUBCHEMANNOTATIONBIO;PUBCHEMANNOTATIONSAFETYANDTOXIC;MESH:(76685059);PUBCHEM:(76685059);PUBCHEMANNOTATIONDRUG;PUBMED 117440582 492.245 221 3.676 731120096683949186 731117584996238122 1074 +1 1 0.224 0.224 -138.683 0.786 0.835 27.891 C12H24N4O4 [M + K]+ C12H24KN4O4+ WVFLGSMUPMVNTQ InChI=1S/C12H24N4O4/c1-11(2,9(19)13-5-7-17)15-16-12(3,4)10(20)14-6-8-18/h17-18H,5-8H2,1-4H3,(H,13,19)(H,14,20) 2,2'-azobis(N-(2-hydroxyethyl)-2-methylpropionamide) CC(C)(C(=O)NCCO)N=NC(C)(C)C(=O)NCCO -0.900 381605 NORMAN:(NS00034724);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(381605);MESH:(381605);PUBCHEM:(381605);DSSTox:(DTXSID2074580);PUBMED 137510518854 327.143 221 3.676 731119784690644405 731117585038181166 1075 +1 1 0.576 0.603 -80.645 1.000 0.999 108.173 C17H24O12 [M + H]+ C17H25O12+ OXNYNKGAOAFFBD InChI=1S/C17H24O12/c1-7-13(8(19)2-3-25-7)29-15-12(22)11(21)10(20)9(28-15)4-26-16-14(23)17(24,5-18)6-27-16/h2-3,9-12,14-16,18,20-24H,4-6H2,1H3 Maltol 6'-O-Beta-D-Apiofuranosyl-Beta-D-Glucopyranoside CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O -3.200 51136510;162884720;162884721;75614560 COCONUT:(CNP0150997);SUPERNATURAL:(SN0277862);PUBCHEM:(51136510 162884720 162884721 75614560);LOTUS:(Q105202811);GNPS:(CCMSLIB00000852908 CCMSLIB00000849307);PUBMED:(null);KNAPSACK:(OXNYNKGAOAFFBD-UHFFFAOYSA-N) 271585362 421.135 221 3.676 731119790210348492 731117585117872950 1077 +1 1 0.818 0.936 -33.872 0.972 0.976 41.331 C17H24O9 [M + Na]+ C17H24NaO9+ QJVXKWHHAMZTBY InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3 Syrigin COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO -0.343 118936408;101216201;101216202;101216203;101354886;124708214;124904031;9799599;5316860;154497544;124300922;101909322;162954666;162954667;162954668;162954669;5885030;97107233;126968970;92469017;92469018;92469019;98682920;25202901;637294;99736921;141627511;93151049;93151050;45105546;73298;323959;91123230;12443176;12443178;24847743 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242525);TeroMol:(TKC206342 TKC037595 TKC119801 TKC082053);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(73298 5316860);SUPERNATURAL:(SN0307437);MESH:(5316860);FooDB:(FDB011657);PUBCHEM:(118936408 101216201 101216202 101216203 101354886 124708214 124904031 9799599 5316860 154497544 124300922 101909322 162954666 162954667 162954668 162954669 5885030 97107233 126968970 92469017 92469018 92469019 98682920 25202901 637294 99736921 141627511 93151049 93151050 45105546 73298 323959 91123230 12443176 12443178 24847743);GNPS:(CCMSLIB00000848081);COCONUT:(CNP0225577);NORMAN:(NS00023810);METACYC:(CPD-63);PLANTCYC:(CPD-63);CHEBI:(9380 182936);KEGG:(C01533);DSSTox:(DTXSID2042438);LOTUS:(Q105222916 Q105222927 Q105222930 Q105222926 Q105222928 Q105222929 Q105222915 Q104195901 Q891785);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QJVXKWHHAMZTBY-UHFFFAOYSA-N) 138377828734 395.132 221 3.676 731119825903875721 731117585075929906 1076 +1 1 0.845 0.948 -23.619 1.000 0.929 126.529 C17H24O9 [M + H3N + H]+ C17H28NO9+ QJVXKWHHAMZTBY InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3 Syrigin COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO -0.343 118936408;101216201;101216202;101216203;101354886;124708214;124904031;9799599;5316860;154497544;124300922;101909322;162954666;162954667;162954668;162954669;5885030;97107233;126968970;92469017;92469018;92469019;98682920;25202901;637294;99736921;141627511;93151049;93151050;45105546;73298;323959;91123230;12443176;12443178;24847743 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242525);TeroMol:(TKC206342 TKC037595 TKC119801 TKC082053);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(73298 5316860);SUPERNATURAL:(SN0307437);MESH:(5316860);FooDB:(FDB011657);PUBCHEM:(118936408 101216201 101216202 101216203 101354886 124708214 124904031 9799599 5316860 154497544 124300922 101909322 162954666 162954667 162954668 162954669 5885030 97107233 126968970 92469017 92469018 92469019 98682920 25202901 637294 99736921 141627511 93151049 93151050 45105546 73298 323959 91123230 12443176 12443178 24847743);GNPS:(CCMSLIB00000848081);COCONUT:(CNP0225577);NORMAN:(NS00023810);METACYC:(CPD-63);PLANTCYC:(CPD-63);CHEBI:(9380 182936);KEGG:(C01533);DSSTox:(DTXSID2042438);LOTUS:(Q105222916 Q105222927 Q105222930 Q105222926 Q105222928 Q105222929 Q105222915 Q104195901 Q891785);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QJVXKWHHAMZTBY-UHFFFAOYSA-N) 138377828734 390.177 221 3.676 731127107177911187 731117585159815994 1078 +1 1 0.057 0.057 -269.398 1.000 0.001 130.999 C20H33NO11 [M + H]+ C20H34NO11+ GADCWSZSMWEGDO InChI=1S/C20H33NO11/c1-8(23)21-11-13(25)12(24)9(6-22)27-17(11)26-7-10-14-15(30-19(2,3)29-14)16-18(28-10)32-20(4,5)31-16/h9-18,22,24-25H,6-7H2,1-5H3,(H,21,23) N-[4,5-dihydroxy-6-(hydroxymethyl)-2-({4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-8-yl}methoxy)oxan-3-yl]acetamide CC(=O)NC1C(C(C(OC1OCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)CO)O)O -1.600 16397571;3669399 COCONUT:(CNP0369957);SUPERNATURAL:(SN0100219);PUBCHEM:(16397571 3669399) 3145730 464.213 221 3.677 731119764331492606 731117585205953342 1079 +1 1 0.266 0.296 -194.482 0.996 0.963 32.784 C19H19NO4 [M + H]+ C19H20NO4+ PQECCKIOFCWGRJ InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3 Nandinine COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)O 2.800 71524613;261619;12313091 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(261619);SUPERNATURAL:(SN0292262);MESH:(261619);PUBCHEM:(71524613 261619 12313091);COCONUT:(CNP0219751);METACYC:(CPD-16783);PLANTCYC:(CPD-16783);CHEBI:(132749);KEGG:(C21370);DSSTox:(DTXSID301024074);LOTUS:(Q27225637);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137765194086 326.140 221 3.677 731119765879190820 731117585247896386 1080 +1 1 0.655 0.655 -136.577 0.984 0.987 15.939 C20H30O11 [M + Na]+ C20H30NaO11+ QPTGBRSEROHWKC InChI=1S/C20H30O11/c1-8(21)10-3-5-11(6-4-10)30-20-18(27)16(25)14(23)12(31-20)7-28-19-17(26)15(24)13(22)9(2)29-19/h3-6,8-9,12-27H,7H2,1-2H3 2-[4-(1-hydroxyethyl)phenoxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C(C)O)O)O)O)O)O)O -2.400 163002958;163002959;163002960;163002961 COCONUT:(CNP0276931);SUPERNATURAL:(SN0311893);PUBCHEM:(163002958 163002959 163002960 163002961) 3145730 469.169 221 3.677 731119826784679583 731117585323393866 1082 +1 1 0.455 0.551 -66.176 0.676 0.162 100.249 C20H30O11 [M + H]+ C20H31O11+ GPUIKDUUKCQMNA InChI=1S/C20H30O11/c1-9-13(22)15(24)17(26)20(30-9)29-8-12-14(23)16(25)18(27)19(31-12)28-7-6-10-2-4-11(21)5-3-10/h2-5,9,12-27H,6-8H2,1H3 2-[2-(4-hydroxyphenyl)ethoxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)O)O -2.100 163011057;5317004;22524200;73981575 COCONUT:(CNP0286189);SUPERNATURAL:(SN0112139);PUBCHEM:(163011057 5317004 22524200 73981575) 3145730 447.187 221 3.677 731119834099545822 731117585285645126 1081 +1 1 -Infinity -Infinity -315.650 1.000 1.000 97.676 C18H25FN3O8P [M + K]+ C18H25FKN3O8P+ AYUFOKGLAHHZIZ InChI=1S/C18H25FN3O8P/c1-6-31(27,21-11(4)15(25)29-10(2)3)28-9-12-14(24)18(5,19)16(30-12)22-8-7-13(23)20-17(22)26/h1,7-8,10-12,14,16,24H,9H2,2-5H3,(H,21,27)(H,20,23,26) Propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate CC(C)OC(=O)C(C)NP(=O)(C#C)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O -0.500 90765999 PUBCHEM:(90765999) 2 500.098 221 3.678 731120204393676054 731117585369531214 1083 +1 2 0.039 0.039 -348.743 0.325 0.208 75.356 C19H31NO9 [M + H]+ C19H32NO9+ NPSSJYRBJFIFPS InChI=1S/C19H31NO9/c1-10(2)7-8-25-19-16(20-11(3)21)18(28-14(6)24)17(27-13(5)23)15(29-19)9-26-12(4)22/h10,15-19H,7-9H2,1-6H3,(H,20,21) [3,4-bis(acetyloxy)-5-acetamido-6-(3-methylbutoxy)oxan-2-yl]methyl acetate CC(C)CCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C 0.800 7074957;7155081;7155082;7155083;7155084;24046509;2870421 COCONUT:(CNP0211743);SUPERNATURAL:(SN0251995);PUBCHEM:(7074957 7155081 7155082 7155083 7155084 24046509 2870421) 3145730 418.208 221 3.678 731119784933914049 731117585407279954 1084 +1 1 0.730 0.873 -55.235 1.000 1.000 72.765 C19H23NO3 [M + H]+ C19H24NO3+ DLDZDBDYUZLISX InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3 6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)O)OC 3.400 21149356;3014795;131858197;177088 COCONUT:(CNP0220881);SUPERNATURAL:(SN0068701);PUBCHEM:(21149356 3014795 131858197 177088);DSSTox:(DTXSID00160850 DTXSID90173631);LOTUS:(Q83043675);PUBMED:(null) 137710534722 314.176 221 3.682 731120205937179938 731117585449222998 1085 +1 1 0.749 0.749 -82.464 1.000 0.165 16.727 C16H30O9 [M + Na]+ C16H30NaO9+ PTIFESOLWOSEEW InChI=1S/C16H30O9/c1-2-3-4-5-9(18)6-10(7-12(19)20)24-16-15(23)14(22)13(21)11(8-17)25-16/h9-11,13-18,21-23H,2-8H2,1H3,(H,19,20) (3R,5R)-3-O-Β-D-Mannosyl-3,5-Dihydrodecanoic Acid CCCCCC(CC(CC(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O -0.400 51693552;51693554;51693556;51693558;38355734;38355726;38355729;38355739;102141976;44715782 COCONUT:(CNP0125135);SUPERNATURAL:(SN0294632);PUBCHEM:(51693552 51693554 51693556 51693558 38355734 38355726 38355729 38355739 102141976 44715782);LOTUS:(Q77420448) 271581186 389.179 221 3.685 731119771315008873 731117585528914782 1087 +1 1 -Infinity -Infinity -213.926 0.697 0.289 58.801 C16H22N5O2 [M + H]+ C16H23N5O2+ LPJZRCIVYCDDJN InChI=1S/C16H22N5O2/c1-11-8-13-14(9-12(11)2)21(23)16(15(10-17)20(13)22)18-6-5-7-19(3)4/h8-10,17H,5-7H2,1-4H3 CC1=CC2=C(C=C1C)[N+](=C(C(=NCCCN(C)C)N2[O])C=N)[O-] 0.400 136865329 PUBCHEM:(136865329) 2 317.184 221 3.685 731119840772683542 731117585491166042 1086 +1 1 0.121 0.121 -162.151 1.000 0.260 114.667 C17H25NO11 [M + H]+ C17H26NO11+ KMZOIRICGOEKDL InChI=1S/C17H25NO11/c1-9(19)25-8-15(27-11(3)21)17(29-13(5)23)16(28-12(4)22)14(7-18-24-6)26-10(2)20/h7,14-17H,8H2,1-6H3 2,3,4,5,6-Penta-O-acetyl-D-glucose-O-methyloxime CC(=O)OCC(C(C(C(C=NOC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0.000 9602963;14411636 PUBCHEM:(9602963 14411636) 2 420.151 221 3.689 731119797760095726 731117585566663522 1088 +1 1 0.144 0.144 -362.462 1.000 0.918 116.919 C17H23NO11 [M + H]+ C17H24NO11+ AJLYPYKZKJKHKI InChI=1S/C17H23NO11/c1-24-8-5-4-7-13(14(8)25-2)28-17(15(23)18(7)26-3)29-16-12(22)11(21)10(20)9(6-19)27-16/h4-5,9-12,16-17,19-22H,6H2,1-3H3 HDM2BOA-glucoside COC1=C(C2=C(C=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)OC)OC -1.100 101019998 METACYC:(CPD-22325);CHEBI:(173103);PUBCHEM:(101019998);PUBMED:(null) 2146 418.135 222 3.695 731119782576715156 731117585642160998 1089 +1 1 0.098 0.098 -223.144 1.000 1.000 164.324 C16H10N2O5 [M + H]+ C16H11N2O5+ PWZWHCDOYSVJMU InChI=1S/C16H10N2O5/c19-12-7-6-10(8-11(12)18(22)23)14-13(15(20)17-16(14)21)9-4-2-1-3-5-9/h1-8,19H,(H,17,20,21) Aqabamycin C C1=CC=C(C=C1)C2=C(C(=O)NC2=O)C3=CC(=C(C=C3)O)[N+](=O)[O-] 2.600 46846127 MiMeDB:(MMDBc0017445);SUPERNATURAL:(SN0297390);MESH:(46846127);PUBCHEM:(46846127);PUBMED:(null) 1074790470 311.067 222 3.704 731120218998242605 731117585721852782 1092 +1 3 0.118 0.118 -207.681 0.034 0.042 39.879 C14H14F3N5O4 [M + H]+ C14H15F3N5O4+ DBEWQAVASSQLTM InChI=1S/C14H14F3N5O4/c15-14(16,17)8-26-7-11-3-1-10(2-4-11)5-18-12(23)6-21-9-19-13(20-21)22(24)25/h1-4,9H,5-8H2,(H,18,23) 2-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide C1=CC(=CC=C1CNC(=O)CN2C=NC(=N2)[N+](=O)[O-])COCC(F)(F)F 2.118 51119202 PUBCHEM:(51119202) 2 374.109 222 3.705 731120654845150215 731117585759601522 1093 +1 1 0.649 0.768 -38.072 1.000 1.000 78.509 C28H32O15 [M + H]+ C28H33O15+ VGGSULWDCMWZPO InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3 Spinosin COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O -1.100 14730432;14730433;23451489;137705339;162910203;162910204;155692;117933643;122173263 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258422);BloodExposome:(14730433 155692);LIPIDMAPS:(LMPK12110988);SUPERNATURAL:(SN0389474);MESH:(155692);PUBCHEM:(14730432 14730433 23451489 137705339 162910203 162910204 155692 117933643 122173263);COCONUT:(CNP0178975);CHEBI:(81360);KEGG:(C17834);DSSTox:(DTXSID50222396);LOTUS:(Q27155298 Q105285804);PUBMED:(null);KNAPSACK:(VGGSULWDCMWZPO-UHFFFAOYSA-N) 139878990206 609.183 222 3.705 731119840512636682 731117585801544566 1094 +1 1 0.116 0.116 -358.969 1.000 1.000 65.129 C27H35NO14 [M + H]+ C27H36NO14+ CVFZSRPOBLFHKU InChI=1S/C27H35NO14/c1-4-17-24(42-25-21(39-5-2)27(36,37)20(31)19(13-30)41-25)40-14-18(23(34)38-3)26(17,35)7-6-15-10-16(22(32)33)12-28(11-15)8-9-29/h4,6-7,10-12,14,17,19-21,24-25,29-31,35-37H,1,5,8-9,13H2,2-3H3/p+1 CCOC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)(C=CC3=CC(=C[N+](=C3)CCO)C(=O)O)O)C=C -1.290 TeroMol:(TKC164623) 8388608 598.214 222 3.708 731119775656113523 731117585839293306 1095 +1 1 0.614 0.641 -133.365 1.000 1.000 101.988 C19H23NO4 [M + H]+ C19H24NO4+ BHLYRWXGMIUIHG InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3 Reticline CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC 3.000 74428078;25203074;71752017;71752018;24180311;10233;439653;440586;44229231 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003601);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(10233 439653);SUPERNATURAL:(SN0025618);MESH:(10233 439653);FooDB:(FDB002089);PUBCHEM:(74428078 25203074 71752017 71752018 24180311 10233 439653 440586 44229231);COCONUT:(CNP0262911 CNP0394698 CNP0471823);NORMAN:(NS00041820);METACYC:(CPD-21512 R-RETICULINE S-RETICULINE);PLANTCYC:(R-RETICULINE S-RETICULINE);CHEBI:(16718 26533 58144 17428 57873);KEGG:(C05178 C12328 C02105);DSSTox:(DTXSID001317199 DTXSID00858366 DTXSID60858367 DTXSID80331501);LOTUS:(Q82096614 Q104667286 Q6122828);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BHLYRWXGMIUIHG-UHFFFAOYSA-N BHLYRWXGMIUIHG-UHFFFAOYSA-O) 138369436030 330.171 222 3.708 731119898725382379 731117585885430654 1096 +1 1 0.060 0.060 -218.128 1.000 0.889 129.229 C25H33NO11 [M + H]+ C25H34NO11+ SQIULMODQKFOOJ InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-17(28)18(34-2)6-11(13)4-5-26-16)15(23(32)33)10-35-24(12)37-25-22(31)21(30)20(29)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-31H,1,4-5,7,9H2,2H3,(H,32,33) 6-O-Methyl-N-Deacetylisoipecosidic Acid COC1=C(C=C2C(NCCC2=C1)CC3C(C(OC=C3C(=O)O)OC4C(C(C(C(O4)CO)O)O)O)C=C)O -2.600 22297780;20979945;637480;10649711 COCONUT:(CNP0267616);TeroMol:(TKC185111 TKC185110);SUPERNATURAL:(SN0352537);PUBCHEM:(22297780 20979945 637480 10649711);LOTUS:(Q105257962 Q105257963) 279969794 524.214 223 3.710 731119868224403479 731117585927373698 1097 +1 1 0.979 0.979 -26.915 1.000 0.848 76.791 C18H24O12 [M + H]+ C18H25O12+ WCVUIHQUPRXYKT InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21) Licoagroside B CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O -2.400 22297602;38356993;162961498;162961499;162961500;637142;73880679 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0232682);HMDB:(HMDB0036523);CHEBI:(142266);SUPERNATURAL:(SN0406876);FooDB:(FDB015423);PUBCHEM:(22297602 38356993 162961498 162961499 162961500 637142 73880679);DSSTox:(DTXSID501112572);LOTUS:(Q105302125 Q104400576 Q105302127 Q105302123 Q105302124);GNPS:(CCMSLIB00000853376);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WCVUIHQUPRXYKT-UHFFFAOYSA-N) 138297741434 433.135 223 3.714 731119783927281066 731117585965122438 1098 +1 2 0.139 0.139 -190.039 0.295 0.009 65.400 C17H18O4 [M + Na]+ C17H18NaO4+ JQBGNXRNJADPKG InChI=1S/C17H18O4/c1-19-15-9-7-13(11-17(15)21-3)5-4-12-6-8-14(18)16(10-12)20-2/h4-11,18H,1-3H3 4-[(E)-2-(3,4-Dimethoxyphenyl)ethenyl]-2-methoxyphenol COC1=C(C=C(C=C1)C=CC2=CC(=C(C=C2)O)OC)OC 3.800 85646331;13751483 PUBCHEM:(85646331 13751483) 2 309.109 223 3.715 731119846946699058 731117586002871178 1099 +1 1 0.271 0.314 -222.966 0.999 0.969 42.816 C20H21NO5 [M + H]+ C20H22NO5+ XKWJDLVBBYZLBF InChI=1S/C20H21NO5/c1-21-6-5-12-8-17-18(25-10-24-17)9-14(12)15(21)7-13-3-4-16-20(19(13)22-2)26-11-23-16/h3-4,8-9,15H,5-7,10-11H2,1-2H3 5-[(4-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline CN1CCC2=CC3=C(C=C2C1CC4=C(C5=C(C=C4)OCO5)OC)OCO3 3.400 163082615;85410019;11131999 COCONUT:(CNP0390486);SUPERNATURAL:(SN0432952);PUBCHEM:(163082615 85410019 11131999);LOTUS:(Q105329739) 271581186 356.150 223 3.724 731119792764679639 731117586044814222 1100 +1 1 0.320 0.320 -109.913 1.000 0.653 106.636 C15H25NO11 [M + H]+ C15H26NO11+ ZOLPLSUPTTUHHR InChI=1S/C15H25NO11/c16-2-1-3-24-5-8-9(19)11(21)12(22)14(25-8)27-15(6-18)13(23)10(20)7(4-17)26-15/h7-14,17-23H,1,3-6H2 3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propanenitrile C(COCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)C#N -3.834 57476724 PUBCHEM:(57476724) 2 396.151 224 3.735 731119781213566345 731117586082562962 1101 +1 1 0.089 0.119 -129.834 1.000 0.998 119.447 C19H26O12 [M + H]+ C19H27O12+ AFHCRQREQZIDSI InChI=1S/C19H26O12/c20-6-10-13(23)16(26)19(8-21,30-10)31-18-15(25)14(24)12(22)11(29-18)7-28-17(27)9-4-2-1-3-5-9/h1-5,10-16,18,20-26H,6-8H2 6-O-Benzoylsucrose C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O -2.469 163044051;15926155;10906400 COCONUT:(CNP0325734);SUPERNATURAL:(SN0004117);PUBCHEM:(163044051 15926155 10906400);LOTUS:(Q104911197 Q27280086);GNPS:(CCMSLIB00000853476);PUBMED:(null);KNAPSACK:(AFHCRQREQZIDSI-UHFFFAOYSA-N) 271585362 447.151 224 3.738 731120046859811789 731117586120311702 1102 +1 1 0.138 0.161 -135.199 0.912 0.499 142.116 C19H26O12 [M + H3N + H]+ C19H30NO12+ AFHCRQREQZIDSI InChI=1S/C19H26O12/c20-6-10-13(23)16(26)19(8-21,30-10)31-18-15(25)14(24)12(22)11(29-18)7-28-17(27)9-4-2-1-3-5-9/h1-5,10-16,18,20-26H,6-8H2 6-O-Benzoylsucrose C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O -2.469 163044051;15926155;10906400 COCONUT:(CNP0325734);SUPERNATURAL:(SN0004117);PUBCHEM:(163044051 15926155 10906400);LOTUS:(Q104911197 Q27280086);GNPS:(CCMSLIB00000853476);PUBMED:(null);KNAPSACK:(AFHCRQREQZIDSI-UHFFFAOYSA-N) 271585362 464.177 224 3.739 731119803896362525 731117586162254746 1103 +1 1 0.163 0.163 -213.030 1.000 1.000 142.669 C19H22O10 [M + H]+ C19H23O10+ KFJNVVJUICKJEQ InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3 Aloenin CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O 0.000 124578087;124578088;9931365;5317653;162887967;162887968;162887969;162887970;162887971;97290318;13984205;162305 PUBCHEMANNOTATIONBIO;BloodExposome:(162305);SUPERNATURAL:(SN0184150);MESH:(162305);PUBCHEM:(124578087 124578088 9931365 5317653 162887967 162887968 162887969 162887970 162887971 97290318 13984205 162305);GNPS:(CCMSLIB00000846687);COCONUT:(CNP0154607);NORMAN:(NS00030381);METACYC:(CPD-11557);PLANTCYC:(CPD-11557);CHEBI:(176869);DSSTox:(DTXSID10191751);LOTUS:(Q105140419 Q105140420 Q104666246 Q105140421 Q72437451);PUBCHEMANNOTATIONDRUG;PUBMED 137765460070 411.130 224 3.739 731119797420357090 731117586200003486 1104 +1 1 0.634 0.634 -178.152 1.000 0.973 45.493 C15H22N4O2 [M + H]+ C15H23N4O2+ ZLGXFQDWNVJVOS InChI=1S/C15H22N4O2/c1-21-13-7-4-12(5-8-13)6-9-14(20)18-10-2-3-11-19-15(16)17/h4-9H,2-3,10-11H2,1H3,(H,18,20)(H4,16,17,19) N-(4-Guanidinobutyl)-4-methoxy-cis-cinnamamide COC1=CC=C(C=C1)C=CC(=O)NCCCCN=C(N)N 0.800 101236262;154256506 PUBCHEM:(101236262 154256506) 2 291.182 224 3.739 731119805741856302 731117586241946530 1105 +1 5 0.093 0.093 -142.418 0.013 0.042 2.721 C9H18O10S [M + H]+ C9H19O10S+ JTXHNMDHGMNPEG InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17) [6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)S(=O)(=O)O -4.300 21670034;14463150;124222395;100920818;122706586;90666483;44575488;121434239;11112525;192765 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0147906);METACYC:(CPD-19111);CHEBI:(190012);SUPERNATURAL:(SN0175140);MESH:(192765);PUBCHEM:(21670034 14463150 124222395 100920818 122706586 90666483 44575488 121434239 11112525 192765);DSSTox:(DTXSID30945758);LOTUS:(Q82923193);PUBCHEMANNOTATIONDRUG;PUBMED 137760868454 319.070 225 3.744 731119803464349204 731117586279695270 1106 +1 1 0.221 0.221 -95.123 1.000 1.000 114.114 C19H28O10 [M - H2O + H]+ C19H27O9+ ZRGXCWYRIBRSQA InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2 Paxgp C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O -2.200 14704521;124905186;124905187;124905188;124905189;52325692;52325693;52325694;52325695;163190517;101714791;102397351;162882757;162882758;162882759;162882760;162882761;156613273;164166109;131129 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0041274);SUPERNATURAL:(SN0478184);MESH:(131129);FooDB:(FDB021186);PUBCHEM:(14704521 124905186 124905187 124905188 124905189 52325692 52325693 52325694 52325695 163190517 101714791 102397351 162882757 162882758 162882759 162882760 162882761 156613273 164166109 131129);GNPS:(CCMSLIB00000854917 CCMSLIB00000850106);COCONUT:(CNP0148741);METACYC:(CPD-14735);PLANTCYC:(CPD-14735);CHEBI:(136550 167926);DSSTox:(DTXSID30156266);LOTUS:(Q105381980 Q105381978 Q105381979 Q105381972 Q83024312);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ZRGXCWYRIBRSQA-UHFFFAOYSA-N) 138297874558 399.166 225 3.750 731119808849835577 731117586317444010 1107 +1 1 0.142 0.142 -248.524 0.998 0.997 36.155 C29H53NO20 [M + K]+ C29H53KNO20+ JEQUYZQUKNVPFK InChI=1S/C29H53NO20/c1-10-14(34)24(22(42)28(44-10)48-23-13(9-33)47-26(21(41)19(23)39)43-6-4-2-3-5-30)49-29-25(18(38)16(36)12(8-32)46-29)50-27-20(40)17(37)15(35)11(7-31)45-27/h10-29,31-42H,2-9,30H2,1H3 5-aminopentyl beta-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-6-deoxy-beta-L-mannopyranosyl-(1->4)-beta-D-glucopyranoside CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCCCCCN)CO)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O -6.800 134160277 CHEBI:(140508);PUBCHEM:(134160277) 34 774.283 225 3.751 731119832275023570 731117586359387054 1108 +1 1 0.284 0.284 -152.136 0.999 0.467 145.401 C19H28O10 [M + H3N + H]+ C19H32NO10+ PGJYVMDPNVGNPV InChI=1S/C19H28O10/c1-26-14-7-11(3-2-6-20)4-5-13(14)28-12(8-21)10-27-19-18(25)17(24)16(23)15(9-22)29-19/h2-5,7,12,15-25H,6,8-10H2,1H3 2-{3-hydroxy-2-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol COC1=C(C=CC(=C1)C=CCO)OC(CO)COC2C(C(C(C(O2)CO)O)O)O -1.300 101472567;163186854;162848667;162848668 COCONUT:(CNP0110397);SUPERNATURAL:(SN0284729);PUBCHEM:(101472567 163186854 162848667 162848668);LOTUS:(Q105208440) 271581186 434.203 225 3.752 731119815527167579 731117586397135794 1109 +1 1 0.064 0.064 -206.905 1.000 0.993 111.059 C16H14N2O5 [M + H]+ C16H15N2O5+ XGHKZYBUOLPQDC InChI=1S/C16H14N2O5/c19-16(9-11-3-1-2-4-13(11)18(20)21)17-12-5-6-14-15(10-12)23-8-7-22-14/h1-6,10H,7-9H2,(H,17,19) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenyl)acetamide C1COC2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3[N+](=O)[O-] 2.200 888322 CHEBI:(108344);PUBCHEM:(888322);PUBMED:(null) 98 315.098 225 3.753 731119848133687100 731117586439078838 1110 +1 1 0.063 0.092 -149.062 1.000 1.000 74.290 C19H28O10 [M + Na]+ C19H28NaO10+ PBKBHCJPMCMBCZ InChI=1S/C19H28O10/c20-6-11-14(22)15(23)13(9-26-11)29-19-17(25)18(16(24)12(7-21)28-19)27-8-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2 Polygalatenoside B C1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)OCC3=CC=CC=C3)O -1.833 163094849;163094850;25019903;44559130 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0416153);SUPERNATURAL:(SN0280808);PUBCHEM:(163094849 163094850 25019903 44559130);LOTUS:(Q105205230);PUBMED:(null) 288358466 439.158 225 3.755 731119822376466035 731117586476827578 1111 +1 1 0.015 0.015 -306.098 1.000 1.000 78.043 C17H27NO5 [M + H]+ C17H28NO5+ MBRGQGZTIVATBG InChI=1S/C17H27NO5/c1-7-8-11(4)15(23-13(6)19)12(5)16(20)18-14(10(2)3)9-22-17(18)21/h8,10,12,14-15H,7,9H2,1-6H3 2,4-dimethyl-1-oxo-1-[2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]hept-4-en-3-yl acetate CCC=C(C)C(C(C)C(=O)N1C(COC1=O)C(C)C)OC(=O)C 3.400 163054675;163054676 COCONUT:(CNP0340023);SUPERNATURAL:(SN0221295);PUBCHEM:(163054675 163054676) 3145730 326.197 225 3.756 731119826293946004 731117586560713666 1113 +1 1 0.249 0.249 -119.487 1.000 1.000 223.413 C15H20O5 [M + H]+ C15H21O5+ BKRJMPSKAIFQGR InChI=1S/C15H20O5/c1-7-10-9(20-13(7)17)6-15(3,19)8-4-5-14(2,18)11(8)12(10)16/h4,9-12,16,18-19H,1,5-6H2,2-3H3 4,5,8-trihydroxy-5,8-dimethyl-3-methylidene-2H,3H,3aH,4H,4aH,5H,6H,8H,9H,9aH-azuleno[6,5-b]furan-2-one CC1(CC=C2C1C(C3C(CC2(C)O)OC(=O)C3=C)O)O -0.500 163047397;163047398 COCONUT:(CNP0329895);TeroMol:(TKC193836);SUPERNATURAL:(SN0028211);PUBCHEM:(163047397 163047398);LOTUS:(Q110193871) 279969794 281.139 225 3.756 731119828911191733 731117586518770622 1112 +1 2 0.119 0.119 -211.918 0.041 0.046 67.433 C21H25N5O10 [M + H]+ C21H26N5O10+ KHKVHTPYXASJDY InChI=1S/C21H25N5O10/c1-9(27)25-19-15-20(23-7-22-19)26(8-24-15)21-18(35-13(5)31)17(34-12(4)30)16(33-11(3)29)14(36-21)6-32-10(2)28/h7-8,14,16-18,21H,6H2,1-5H3,(H,22,23,25,27) N-[9-(2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl)-9H-purin-6-yl]acetamide CC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C -0.877 102461468 PUBCHEM:(102461468) 2 508.167 226 3.765 731119814134658640 731117586640405450 1115 +1 1 0.274 0.274 -144.543 1.000 0.474 72.621 C16H31NO11 [M + H]+ C16H32NO11+ XJORSOPYYFYLLP InChI=1S/C16H31NO11/c17-3-1-2-4-25-15-13(24)11(22)14(8(6-19)27-15)28-16-12(23)10(21)9(20)7(5-18)26-16/h7-16,18-24H,1-6,17H2 4-Aminobutyl 4-O-(beta-D-galactopyranosyl)-alpha-D-glucopyranoside C(CCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)CN -4.400 101459027;145050626;102078883;139648824 PUBCHEM:(101459027 145050626 102078883 139648824) 2 414.198 226 3.766 731119837966694121 731117586678154190 1116 +1 1 0.820 0.956 -23.878 1.000 0.994 39.757 C16H18O9 [M + H]+ C16H19O9+ CWVRJTMFETXNAD InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) Heriguard C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O -0.400 134298658;58545420;58877657;6537496;6574999;6575000;6604240;6604619;9998242;6875767;75360770;5280633;5282098;5315832;5318529;51136363;147305083;147305085;53744398;134694233;134725522;7003561;7067332;7067333;7067334;7067335;102053183;162711223;162882555;162882556;162882557;162882558;162882559;162882560;162882561;6328712;6353336;6436237;97043858;59400402;94854309;76319361;16757870;89953037;70639896;92448125;139557019;25210304;25244622;60074140;129010242;89007322;89043351;89049934;90714044;89360385;90835443;90933851;131707983;123773323;123802666;68047465;68056103;1794424;1794425;1794426;1794427;24207715;153309010;123134024;9476;123426002;73081;91492;26297970;25789091;348159;91150816;12310829;12310830;12310831;11870307;11870308;11870309;11870310;90057486;71314735;71314736;44135450;57476659;44426057 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003164 HMDB0029278 HMDB0032849 HMDB0040690 HMDB0240477 HMDB0242450);MiMeDB:(MMDBc0052942);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280633 12310829 6436237 1794426 1794427 5315832 73081 9476 12310830);SUPERNATURAL:(SN0057764);MESH:(73081 1794427 5280633 5315832 6436237 12310829);FooDB:(FDB000275 FDB002562 FDB004038 FDB006821 FDB011810 FDB020490 FDB031207);PUBCHEM:(134298658 58545420 58877657 6537496 6574999 6575000 6604240 6604619 9998242 6875767 75360770 5280633 5282098 5315832 5318529 51136363 147305083 147305085 53744398 134694233 134725522 7003561 7067332 7067333 7067334 7067335 102053183 162711223 162882555 162882556 162882557 162882558 162882559 162882560 162882561 6328712 6353336 6436237 97043858 59400402 94854309 76319361 16757870 89953037 70639896 92448125 139557019 25210304 25244622 60074140 129010242 89007322 89043351 89049934 90714044 89360385 90835443 90933851 131707983 123773323 123802666 68047465 68056103 1794424 1794425 1794426 1794427 24207715 153309010 123134024 9476 123426002 73081 91492 26297970 25789091 348159 91150816 12310829 12310830 12310831 11870307 11870308 11870309 11870310 90057486 71314735 71314736 44135450 57476659 44426057);GNPS:(CCMSLIB00000078884 CCMSLIB00000081766 CCMSLIB00003137789 CCMSLIB00003140071 CCMSLIB00000078885);COCONUT:(CNP0148557);NORMAN:(NS00015066 NS00079336 NS00080142 NS00097276);METACYC:(CAFFEOYLQUINATE CPDQT-516);PLANTCYC:(CAFFEOYLQUINATE);CHEBI:(95271 57754 139434 75489 143036 16112 57644 175533 182187 178007 16384 143538);KEGG:(C00852 C17147);DSSTox:(DTXSID101315427 DTXSID101318952 DTXSID3024786 DTXSID601315272 DTXSID701029769 DTXSID80859336);LOTUS:(Q104971544 Q104252693 Q104971547 Q104971615 Q103818125 Q27251884 Q104971614 Q104971546 Q104971607 Q104971608 Q6992128 Q421964 Q27145345 Q104971606 Q104971613 Q104400401);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CWVRJTMFETXNAD-UHFFFAOYSA-N) 139443181950 355.103 226 3.766 731119839254345471 731117586711708626 1117 +1 1 0.033 0.033 -246.256 1.000 0.969 145.084 C13H13NO7 [M + H]+ C13H14NO7+ VFDVUQIMTFIYKU InChI=1S/C13H13NO7/c1-7(15)21-10-3-2-8(6-9(10)13(19)20)14-11(16)4-5-12(17)18/h2-3,6H,4-5H2,1H3,(H,14,16)(H,17,18)(H,19,20) Benzoic acid, 2-(acetyloxy)-5-((3-carboxy-1-oxopropyl)amino)- CC(=O)OC1=C(C=C(C=C1)NC(=O)CCC(=O)O)C(=O)O -0.200 133472 MESH:(133472);PUBCHEM:(133472);DSSTox:(DTXSID201001237);PUBMED:(null) 137438953542 296.076 226 3.766 731119848200795975 731117586762040278 1118 +1 2 0.120 0.120 -111.883 0.075 0.499 48.179 C7H4ClF3N4O [M + H]+ C7H5ClF3N4O+ NPBRBKPMCHBAFC InChI=1S/C7H4ClF3N4O/c1-2-3(8)4(16)15-6(12-2)13-5(14-15)7(9,10)11/h1H3,(H,12,13,14) 6-chloro-5-methyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one CC1=C(C(=O)N2C(=N1)N=C(N2)C(F)(F)F)Cl 1.400 2753675 COCONUT:(CNP0461369);SUPERNATURAL:(SN0280225);PUBCHEM:(2753675) 3145730 253.009 226 3.767 731119845914900256 731117586803983322 1119 +1 1 0.228 0.228 -91.344 1.000 1.000 146.749 C16H10N2O5 [M + H]+ C16H11N2O5+ QCUARDDMFYTJID InChI=1S/C16H10N2O5/c1-7(19)8-5-6-10-13(14(8)17)16(21)9-3-2-4-11(18(22)23)12(9)15(10)20/h2-6H,17H2,1H3 2-Acetyl-1-amino-5-nitroanthracene-9,10-dione CC(=O)C1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC=C3[N+](=O)[O-])N 2.300 154099323 PUBCHEM:(154099323) 2 311.067 226 3.768 731119862062970806 731117586854314974 1120 +1 1 0.334 0.334 -107.664 1.000 0.768 108.617 C15H10N2O3 [M + H]+ C15H11N2O3+ MGZZRRUKOPHKBA InChI=1S/C15H10N2O3/c1-20-17-12-6-7-13(18)16-11-5-3-2-4-9(11)10(15(12)16)8-14(17)19/h2-8H,1H3 3-Methoxycanthin-26-Dione CON1C2=C3C(=CC1=O)C4=CC=CC=C4N3C(=O)C=C2 0.600 156537 COCONUT:(CNP0242850);SUPERNATURAL:(SN0225433);PUBCHEM:(156537);DSSTox:(DTXSID80225951);PUBMED:(null) 137442099266 267.077 226 3.769 731119870376081454 731117586904646626 1121 +1 4 0.110 0.110 -228.405 0.017 0.244 62.943 C31H24O12 [M + H]+ C31H25O12+ GJWXCPDVDRIBKP InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3 Kolaflavanone COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C(=C3O2)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)O 4.000 162856074;121475729;158278344;155169;3512640 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0253817);BloodExposome:(155169);LIPIDMAPS:(LMPK12040002);SUPERNATURAL:(SN0107671);MESH:(155169);PUBCHEM:(162856074 121475729 158278344 155169 3512640);COCONUT:(CNP0118861);CHEBI:(28521);KEGG:(C09761);DSSTox:(DTXSID80243039);LOTUS:(Q27103752 Q105009592);PUBMED;KNAPSACK:(GJWXCPDVDRIBKP-UHFFFAOYSA-N) 139878990206 589.136 226 3.769 731119831880758983 731117586954978278 1122 +1 1 0.057 0.057 -139.300 1.000 1.000 98.183 C8H9ClFNO2 [M + K]+ C8H9ClFKNO2+ XFGRILLBGPTIRN InChI=1S/C8H9ClFNO2/c1-12-2-3-13-6-4-7(10)8(9)11-5-6/h4-5H,2-3H2,1H3 2-Chloro-3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]pyridine COCCOC1=CC(=C(N=C1)Cl)F 1.700 86650275;164829207;164829208 PUBCHEM:(86650275 164829207 164829208) 2 243.993 226 3.770 731119838939772659 731117587055641582 1124 +1 1 0.043 0.043 -204.169 1.000 1.000 121.113 C16H12N2O4 [M + H]+ C16H13N2O4+ JOKGEXDXSDUJIL InChI=1S/C16H12N2O4/c19-13-3-7-1-11(17-9(7)5-15(13)21)12-2-8-4-14(20)16(22)6-10(8)18-12/h1-6,17-22H 2-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol C1=C2C=C(NC2=CC(=C1O)O)C3=CC4=CC(=C(C=C4N3)O)O 2.500 46173557 METACYC:(CPD-12408);PUBCHEM:(46173557);DSSTox:(DTXSID60672989) 137438955522 297.088 226 3.770 731119854706161513 731117587001115626 1123 +1 1 0.306 0.306 -107.789 1.000 0.999 197.296 C16H12N2O6 [M + H]+ C16H13N2O6+ ZWIKJXQWYLXXOG InChI=1S/C16H12N2O6/c19-13(17-11-7-3-1-5-9(11)15(21)22)14(20)18-12-8-4-2-6-10(12)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24) Anthranilic acid, N,N'-oxalyldi- C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)NC2=CC=CC=C2C(=O)O 2.500 3053334 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3053334);DSSTox:(DTXSID40990052) 137506062338 329.078 226 3.770 731119859697383337 731117587097584626 1125 +1 1 0.146 0.146 -220.124 1.000 0.333 116.657 C16H12N2O5 [M + H]+ C16H13N2O5+ SJDGRTMTYKBVPL InChI=1S/C16H12N2O5/c19-14-8-13(15(20)18(14)9-10-4-3-7-23-10)17-12-6-2-1-5-11(12)16(21)22/h1-8,17H,9H2,(H,21,22) 2-({1-[(furan-2-yl)methyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}amino)benzoic acid C1=CC=C(C(=C1)C(=O)O)NC2=CC(=O)N(C2=O)CC3=CC=CO3 1.900 16647902 COCONUT:(CNP0395206);SUPERNATURAL:(SN0346907);PUBCHEM:(16647902) 3145730 313.083 226 3.770 731119867821750271 731117587147916278 1126 +1 1 -Infinity -Infinity -126.734 0.999 0.038 88.584 C16H33NO10 [M + H]+ C16H34NO10+ WBNOBRURUGAFJD InChI=1S/C16H33NO10/c1-8-12(21)13(22)14(23)16(25-8)26-9(2)15(24-5-3-4-17)27-11(7-19)10(20)6-18/h8-16,18-23H,3-7,17H2,1-2H3 (2S,3S,5S)-2-[(1R,2S)-1-(3-aminopropoxy)-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropan-2-yl]oxy-6-methyloxane-3,4,5-triol CC1C(C(C(C(O1)OC(C)C(OCCCN)OC(CO)C(CO)O)O)O)O -3.800 117749405 PUBCHEM:(117749405) 2 400.219 226 3.772 731119865254836184 731117587194053626 1127 +1 1 0.036 0.036 -291.710 1.000 0.993 104.473 C16H10N2O6 [M + H]+ C16H11N2O6+ FSCDNNJLCIKUHL InChI=1S/C16H10N2O6/c19-14(24-11-7-5-10(6-8-11)18(22)23)9-17-15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2 4-Nitrophenyl phthalimidoacetate C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)OC3=CC=C(C=C3)[N+](=O)[O-] 2.200 786265 CHEBI:(75058);PUBCHEM:(786265);DSSTox:(DTXSID00354893) 137438953506 327.062 226 3.773 731119853728888670 731117587248579582 1128 +1 1 0.060 0.060 -145.624 0.676 0.743 52.063 C24H15N3O6 [M + H]+ C24H16N3O6+ MSFXUHUYNSYIDR InChI=1S/C24H15N3O6/c28-22(29)16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)23(30)31)27-21(26-19)15-5-11-18(12-6-15)24(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33) 4-[4,6-Bis(4-carboxylatophenyl)-1,3,5-triazin-2-yl]benzoate C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O 3.500 40425362;5014714 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(40425362 5014714);DSSTox:(DTXSID90407529);PUBMED:(null) 137506062402 442.104 226 3.773 731119899073509633 731117587298911234 1129 +1 1 0.303 0.303 -131.956 1.000 1.000 135.578 C9H7NO5 [M + H]+ C9H8NO5+ BQONDGIXVHVIIR InChI=1S/C9H7NO5/c1-5(11)6-2-8-9(15-4-14-8)3-7(6)10(12)13/h2-3H,4H2,1H3 1-(6-Nitro-1,3-benzodioxol-5-yl)ethanone CC(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCO2 1.200 92022 NORMAN:(NS00033463);PUBCHEM:(92022);DSSTox:(DTXSID40204666) 137439215618 210.040 226 3.773 731119870908758073 731117587353437190 1130 +1 1 0.164 0.164 -113.626 0.994 0.328 100.553 C16H10N2O4 [M + H]+ C16H11N2O4+ KKQQADPHFLQNIK InChI=1S/C16H10N2O4/c17-15(21)16(22)18-11-7-3-6-10-12(11)14(20)9-5-2-1-4-8(9)13(10)19/h1-7H,(H2,17,21)(H,18,22) N~1~-(9,10-Dioxo-9,10-dihydroanthracen-1-yl)ethanediamide C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C(=O)N 1.251 13439296 PUBCHEM:(13439296);DSSTox:(DTXSID10540886) 137438953474 295.072 227 3.776 731119859089209227 731117588456539146 1131 +1 1 0.714 0.714 -94.187 1.000 1.000 53.521 C14H17NO5 [M + H]+ C14H18NO5+ HZHDIEUXNNJOKM InChI=1S/C14H17NO5/c1-3-20-14(18)9-15-13(17)7-5-10-4-6-11(16)12(8-10)19-2/h4-8,16H,3,9H2,1-2H3,(H,15,17) Feruloylglycine ethyl ester CCOC(=O)CNC(=O)C=CC1=CC(=C(C=C1)O)OC 1.501 56925974 PUBCHEM:(56925974) 2 280.119 227 3.776 731119903565609250 731117588502676494 1132 +1 3 0.016 0.016 -101.522 0.067 0.065 79.423 C9H9NO2S3 [M + H]+ C9H10NO2S3+ VSWJXVCKGTVLBV InChI=1S/C9H9NO2S3/c1-13-9-7(3-4-14-9)5-8(6-10)15(2,11)12/h3-5H,1-2H3 3-(2-Methylsulfanylthiophen-3-yl)-2-methylsulfonylprop-2-enenitrile CSC1=C(C=CS1)C=C(C#N)S(=O)(=O)C 2.000 5703290;5853563;2740114 PUBCHEM:(5703290 5853563 2740114) 2 259.988 227 3.776 731119852860667731 731117588544619538 1133 +1 1 0.146 0.146 -304.852 0.766 0.223 73.442 C24H15N3O7 [M + H]+ C24H16N3O7+ KJKLQXMWCOZORW InChI=1S/C24H15N3O7/c1-12(28)31-15-4-7-19-21(10-15)33-22-11-16(32-13(2)29)5-8-20(22)24(19)18-6-3-14(26-27-25)9-17(18)23(30)34-24/h3-11H,1-2H3 Azidofluorescein diacetate CC(=O)OC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)N=[N+]=[N-])C(=O)O3)C5=C(O2)C=C(C=C5)OC(=O)C 4.600 196489 MESH:(196489);PUBCHEM:(196489);DSSTox:(DTXSID10227923);PUBMED 137438953542 458.099 227 3.777 731119965037329044 731117588632699930 1135 +1 5 0.017 0.017 -141.211 0.017 0.017 29.531 C10H7Cl2NO2 [M + Na]+ C10H7Cl2NNaO2+ WSUIVVXUHMPXRQ InChI=1S/C10H7Cl2NO2/c1-2-5-15-10(14)13-9-6-7(11)3-4-8(9)12/h1,3-4,6H,5H2,(H,13,14) prop-2-ynyl N-(2,5-dichlorophenyl)carbamate C#CCOC(=O)NC1=C(C=CC(=C1)Cl)Cl 3.262 245953 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(245953);DSSTox:(DTXSID60974672) 137506062338 265.975 227 3.781 731119873844770888 731117588670448670 1136 +1 3 0.020 0.020 -162.655 0.019 0.020 32.447 C6H5FN2O5S [M + Na]+ C6H5FN2NaO5S+ LWZQBYOPQAYPKD InChI=1S/C6H5FN2O5S/c7-6-4(9(10)11)2-1-3-5(6)14-15(8,12)13/h1-3H,(H2,8,12,13) 2-Fluoro-3-nitrophenyl sulfamate C1=CC(=C(C(=C1)OS(=O)(=O)N)F)[N+](=O)[O-] 0.700 165671718 PUBCHEM:(165671718) 2 258.980 227 3.781 731119973086198454 731117588775306278 1138 +1 1 0.260 0.406 -184.211 1.000 0.937 99.963 C18H19NO4 [M + H]+ C18H20NO4+ NZFYGBOUVBINBH InChI=1S/C18H19NO4/c1-23-18-7-10-2-3-19-9-12-6-16(21)15(20)5-11(12)4-14(19)13(10)8-17(18)22/h5-8,14,20-22H,2-4,9H2,1H3 Pessoine COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)O)O)O 2.300 53463166;181940 COCONUT:(CNP0146725);SUPERNATURAL:(SN0259195);MESH:(181940);PUBCHEM:(53463166 181940);DSSTox:(DTXSID901008296);LOTUS:(Q83004708);PUBMED:(null);KNAPSACK:(NZFYGBOUVBINBH-UHFFFAOYSA-N) 137710534742 314.139 227 3.782 731119859374421919 731117588829832234 1139 +1 2 0.223 0.223 -170.620 0.058 0.372 91.255 C11H18N6O5 [M + H]+ C11H19N6O5+ ZEDNIDNOYZSSMO InChI=1S/C11H18N6O5/c1-20-4-12-9-13-10(16(5-18)6-19)15-11(14-9)17(7-21-2)8-22-3/h5-6H,4,7-8H2,1-3H3,(H,12,13,14,15) N-[4-[bis(methoxymethyl)amino]-6-(methoxymethylamino)-1,3,5-triazin-2-yl]-N-formylformamide COCNC1=NC(=NC(=N1)N(C=O)C=O)N(COC)COC 0.100 156601180 NORMAN:(NS00115871);PUBCHEM:(156601180);PUBCHEMANNOTATIONDRUG 33816578 315.143 227 3.783 731119865363888100 731117588875969582 1140 +1 1 0.078 0.078 -223.846 0.999 0.924 79.725 C25H33NO11 [M + H]+ C25H34NO11+ GFYMLQINAPFMQP InChI=1S/C25H33NO11/c1-4-15-16(7-6-13-8-14(22(31)32)10-26(5-2)9-13)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4,6-8,10,12,15-16,18-21,24-25,27-30H,1,5,9,11H2,2-3H3,(H,31,32) lonijaposide e CCN1CC(=CC(=C1)C(=O)O)C=CC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C -0.200 163131230;163131231;163131232;163131233 COCONUT:(CNP0446049);SUPERNATURAL:(SN0104695);PUBCHEM:(163131230 163131231 163131232 163131233) 3145730 524.214 227 3.790 731119898872183030 731117588917912626 1141 +1 1 0.207 0.207 -259.386 1.000 1.000 109.228 C18H25N3O6 [M + H]+ C18H26N3O6+ MVTRAKCVUOLTBC InChI=1S/C18H25N3O6/c1-3-12(2)16(17(25)20-9-14(22)19-10-15(23)24)21-18(26)27-11-13-7-5-4-6-8-13/h4-8,12,16H,3,9-11H2,1-2H3,(H,19,22)(H,20,25)(H,21,26)(H,23,24) 2-[[2-[[3-Methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetic acid CCC(C)C(C(=O)NCC(=O)NCC(=O)O)NC(=O)OCC1=CC=CC=C1 1.400 17972112;7408168;7408169;133126826 NORMAN:(NS00061451);PUBCHEM:(17972112 7408168 7408169 133126826);DSSTox:(DTXSID101004840) 137439215618 380.182 227 3.791 731119927812880860 731117588955661366 1142 +1 1 0.102 0.166 -360.691 0.997 0.992 29.886 C15H20N2O4 [M + H]+ C15H21N2O4+ VUHGEIOHKFQRJI InChI=1S/C15H20N2O4/c1-5-21-15(20)12-6-8-13(9-7-12)17(11(2)18)10-14(19)16(3)4/h6-9H,5,10H2,1-4H3 BENZOIC ACID, p-(N-(DIMETHYLCARBAMOYLMETHYL)ACETAMIDO)-, ETHYL ESTER CCOC(=O)C1=CC=C(C=C1)N(CC(=O)N(C)C)C(=O)C 1.000 56740 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(56740);DSSTox:(DTXSID50241042) 137506062338 293.150 228 3.792 731119864789268428 731117588997604410 1143 +1 2 0.049 0.049 -277.712 0.011 0.123 64.094 C15H13N5O4 [M + H]+ C15H14N5O4+ JMPOIZCOJJMTHI InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22) Leteprinim C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2N=CNC3=O -0.300 135409548;135843467 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0254024);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(135413527 135409548);CHEBI:(135395);MESH:(135409548);PUBCHEM:(135409548 135843467);DSSTox:(DTXSID00160496);PUBMED 137527033966 328.103 228 3.795 731119930497235443 731117589081490498 1145 +1 1 -Infinity -Infinity -372.533 0.996 0.873 99.882 C11H16FNO8 [M + K]+ C11H16FKNO8+ JCWSZUBTEOFKAD InChI=1S/C11H16FNO8/c1-3(15)13-5-6(17)9(12)11(10(18)19)20-7(4(16)2-14)8(5)21-11/h4-9,14,16-17H,2H2,1H3,(H,13,15)(H,18,19) (1r,2r,3r,4r,5r,7r)-2-(Acetylamino)-7-[(1r)-1,2-Dihydroxyethyl]-4-Fluoro-3-Hydroxy-6,8-Dioxabicyclo[3.2.1]octane-5-Carboxylic Acid CC(=O)NC1C(C(C2(OC1C(O2)C(CO)O)C(=O)O)F)O -3.000 105539820 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(105539820) 16777218 348.051 228 3.798 731119886968748158 731117589119239238 1146 +1 1 0.355 0.355 -94.732 1.000 0.247 101.853 C12H22O8 [M + H3N + H]+ C12H26NO8+ VPOSXFSODXRWAW InChI=1S/C12H22O8/c1-2-3-18-5-7(14)6-19-12-11(17)10(16)9(15)8(4-13)20-12/h2,7-17H,1,3-6H2 (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(2-hydroxy-3-prop-2-enoxypropoxy)oxane-3,4,5-triol C=CCOCC(COC1C(C(C(C(O1)CO)O)O)O)O -2.200 57653396 PUBCHEM:(57653396) 2 312.166 228 3.798 731119866752202737 731117589161182282 1147 +1 4 0.250 0.250 -157.918 0.014 0.007 60.055 C9H9ClN2O3S [M + H]+ C9H10ClN2O3S+ QMNPVVISGDODBE InChI=1S/C9H9ClN2O3S/c10-7-1-3-8(4-2-7)16(14,15)12-6-5-11-9(12)13/h1-4H,5-6H2,(H,11,13) 1-(4-Chlorophenylsulfonyl)-2-imidazolidinone C1CN(C(=O)N1)S(=O)(=O)C2=CC=C(C=C2)Cl 1.100 1263202 MESH:(1263202);PUBCHEM:(1263202);DSSTox:(DTXSID80205076);PUBMED 137438953542 261.009 228 3.798 731119915020253577 731117589198931022 1148 +1 1 0.834 0.834 -48.864 1.000 1.000 60.675 C28H38N4O4 [M + H]+ C28H39N4O4+ FAWRVPBWPPJEEC InChI=1S/C28H38N4O4/c29-17-3-19-30-18-1-2-21-32(28(36)16-10-24-7-13-26(34)14-8-24)22-4-20-31-27(35)15-9-23-5-11-25(33)12-6-23/h5-16,30,33-34H,1-4,17-22,29H2,(H,31,35) (E)-N-[3-[4-(3-aminopropylamino)butyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(4-hydroxyphenyl)prop-2-enamide C1=CC(=CC=C1C=CC(=O)NCCCN(CCCCNCCCN)C(=O)C=CC2=CC=C(C=C2)O)O 2.600 15726600;100953871 PUBCHEM:(15726600 100953871) 2 495.297 228 3.799 731119939087170097 731117589240874066 1149 +1 1 0.230 0.230 -162.764 1.000 0.420 83.185 C12H22O8 [M + H]+ C12H23O8+ HEBPYQNXDMDRKR InChI=1S/C12H22O8/c1-3-18-8(14)4-6(2)19-12-11(17)10(16)9(15)7(5-13)20-12/h6-7,9-13,15-17H,3-5H2,1-2H3 ethyl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate CCOC(=O)CC(C)OC1C(C(C(C(O1)CO)O)O)O -1.400 163015628;137333734;101683761;76463850;56936276 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0291276);HMDB:(HMDB0031693);CHEBI:(168793 137839);LIPIDMAPS:(LMFA13010042);SUPERNATURAL:(SN0123089);PUBCHEM:(163015628 137333734 101683761 76463850 56936276);LOTUS:(Q105026728);PUBCHEMANNOTATIONDRUG:(null) 2469396522 295.139 228 3.799 731119900205971725 731117589316371546 1151 +1 1 0.723 0.723 -84.031 1.000 1.000 75.603 C12H22O8 [M + Na]+ C12H22NaO8+ HEBPYQNXDMDRKR InChI=1S/C12H22O8/c1-3-18-8(14)4-6(2)19-12-11(17)10(16)9(15)7(5-13)20-12/h6-7,9-13,15-17H,3-5H2,1-2H3 ethyl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate CCOC(=O)CC(C)OC1C(C(C(C(O1)CO)O)O)O -1.400 163015628;137333734;101683761;76463850;56936276 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0291276);HMDB:(HMDB0031693);CHEBI:(168793 137839);LIPIDMAPS:(LMFA13010042);SUPERNATURAL:(SN0123089);PUBCHEM:(163015628 137333734 101683761 76463850 56936276);LOTUS:(Q105026728);PUBCHEMANNOTATIONDRUG:(null) 2469396522 317.121 228 3.799 731119905402714424 731117589278622806 1150 +1 1 0.040 0.054 -411.370 1.000 1.000 67.726 C16H17NO6 [M + H]+ C16H18NO6+ LZQWNJXGWIJZJL InChI=1S/C16H17NO6/c1-8-5-12(19)15(21)16(23-8)10(7-14(17)20)9-3-4-13(22-2)11(18)6-9/h3-6,10,18,21H,7H2,1-2H3,(H2,17,20) 3-(3-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)propanamide CC1=CC(=O)C(=C(O1)C(CC(=O)N)C2=CC(=C(C=C2)OC)O)O 0.500 91638118;99994275;99994280 COCONUT:(CNP0405807);SUPERNATURAL:(SN0219744);PUBCHEM:(91638118 99994275 99994280) 3145730 320.114 228 3.805 731119918899984797 731117589391869026 1153 +1 1 0.065 0.065 -522.441 0.998 0.998 54.001 C27H24ClN5O7 [M + Na]+ C27H24ClN5NaO7+ SFVFADOVSFCYBD InChI=1S/C27H24ClN5O7/c1-16-24(25(30-40-16)17-6-3-4-7-22(17)38-2)27(35)32-11-9-31(10-12-32)20-15-19(21(33(36)37)14-18(20)28)29-26(34)23-8-5-13-39-23/h3-8,13-15H,9-12H2,1-2H3,(H,29,34) N-[4-Chloranyl-5-[4-[[3-(2-Methoxyphenyl)-5-Methyl-1,2-Oxazol-4-Yl]carbonyl]piperazin-1-Yl]-2-Nitro-Phenyl]furan-2-Carboxamide CC1=C(C(=NO1)C2=CC=CC=C2OC)C(=O)N3CCN(CC3)C4=C(C=C(C(=C4)NC(=O)C5=CC=CO5)[N+](=O)[O-])Cl 4.700 70789264 PUBCHEMANNOTATIONBIO;PUBCHEM:(70789264) 16777218 588.124 228 3.807 731120855861364678 731117589438006374 1154 +1 1 0.470 0.470 -127.732 1.000 0.998 75.493 C16H20O10 [M + H]+ C16H21O10+ MQBQGJJLRUWJMZ InChI=1S/C16H20O10/c1-24-9-5-7(4-8(18)12(9)20)2-3-11(19)26-16-15(23)14(22)13(21)10(6-17)25-16/h2-5,10,13-18,20-23H,6H2,1H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate COC1=CC(=CC(=C1O)O)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O -0.700 101743468;162850996;162850997 COCONUT:(CNP0113229);SUPERNATURAL:(SN0232327);PUBCHEM:(101743468 162850996 162850997);LOTUS:(Q105169874) 271581186 373.114 229 3.809 731119878777272411 731117589475755114 1155 +1 1 0.150 0.150 -197.163 1.000 1.000 83.698 C31H22O12 [M + H]+ C31H23O12+ FQYQSABSIKMLTA InChI=1S/C31H22O12/c1-11(32)15-6-18-29(40)17-7-19(35)21(37)9-24(17)43-31(18)27(13(3)34)28(15)14-4-16(12(2)33)30(41)26(5-14)42-25-10-22(38)20(36)8-23(25)39/h4-10,35-39,41H,1-3H3 2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxyphenoxy)phenyl]-6,7-dihydroxy-9H-xanthen-9-one CC(=O)C1=C(C(=CC(=C1)C2=C(C=C3C(=C2C(=O)C)OC4=CC(=C(C=C4C3=O)O)O)C(=O)C)OC5=C(C=C(C(=C5)O)O)O)O 3.600 163026045 COCONUT:(CNP0303671);SUPERNATURAL:(SN0093171);PUBCHEM:(163026045) 3145730 587.121 229 3.812 731120291303849515 731117589517698158 1156 +1 1 0.064 0.064 -457.183 1.000 0.978 203.574 C24H35NO8 [M + H]+ C24H36NO8+ BCKFNNYLEYFQHF InChI=1S/C24H35NO8/c1-28-10-21-6-5-15(30-3)23-13-7-12-14(29-2)8-22(16(13)17(12)26)24(33-11-32-22,19(31-4)18(21)23)20(23)25(27)9-21/h9,12-20,26H,5-8,10-11H2,1-4H3 COCC12CCC(C34C1C(C5(C3[N+](=C2)[O-])C6(CC(C7CC4C6C7O)OC)OCO5)OC)OC -1.049 TeroMol:(TKC209811) 8388608 466.244 229 3.816 731119987824982764 731117589601584246 1158 +1 1 0.345 0.465 -79.756 1.000 0.998 30.404 C16H30O8 [M + Na]+ C16H30NaO8+ FQIVMYWJHNDJTO InChI=1S/C16H30O8/c1-9(6-7-17)4-5-11(16(2,3)22)24-15-14(21)13(20)12(19)10(8-18)23-15/h6,10-15,17-22H,4-5,7-8H2,1-3H3 CC(=CCO)CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O -0.551 TeroMol:(TKC209209) 8388608 373.184 229 3.816 731120299851841123 731117589559641202 1157 +1 2 0.039 0.039 -267.563 0.011 0.058 129.094 C13H15N5O4 [M + H]+ C13H16N5O4+ UHCIHHIXQSSIJA InChI=1S/C13H15N5O4/c1-6-7(2)18-9-10(14-12(18)15(6)3)16(4)13(22)17(11(9)21)5-8(19)20/h5H2,1-4H3,(H,19,20) 2-{1,6,7,8-tetramethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-3-yl}acetic acid CC1=C(N2C3=C(N=C2N1C)N(C(=O)N(C3=O)CC(=O)O)C)C 0.900 42506647 COCONUT:(CNP0390018);SUPERNATURAL:(SN0370299);PUBCHEM:(42506647) 3145730 306.119 229 3.818 731120308877983376 731117589639332986 1159 +1 1 0.086 0.167 -215.090 1.000 1.000 156.768 C14H12N2O6 [M + H]+ C14H13N2O6+ BUZUJIODQZZMDT InChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10(9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22) C1=CC=C(C(=C1)NC(=O)C=CC(=O)O)NC(=O)C=CC(=O)O -0.200 5140699;5538983;717763;1549749;1549751;291793 COCONUT:(CNP0440129);SUPERNATURAL:(SN0036223);PUBCHEM:(5140699 5538983 717763 1549749 1549751 291793);DSSTox:(DTXSID50352066) 137442099202 305.078 229 3.822 731120323000204976 731117589685470334 1160 +1 1 0.034 0.034 -616.114 1.000 0.922 41.918 C25H33NO8 [M + H]+ C25H34NO8+ BZJNAAZSMOWGEB InChI=1S/C25H33NO8/c1-6-26-10-13-19-22(30)21(29)18-14-7-8-16(28)24(14,3)9-15(33-12(2)27)20(18)25(19,4)17(11-32-5)34-23(13)31/h10,14-17,19,26,28H,6-9,11H2,1-5H3 (2R,3S,6Z,14S,15S,17R)-6-[(ethylamino)methylidene]-8,14-dihydroxy-3-(methoxymethyl)-2,15-dimethyl-5,9-dioxo-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7-dien-17-yl acetate CCNC=C1C2C(=O)C(=O)C3=C(C2(C(OC1=O)COC)C)C(CC4(C3CCC4O)C)OC(=O)C 1.200 91895937 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(91895937) 16777218 476.229 229 3.822 731119897752303810 731117589723219074 1161 +1 1 0.042 0.042 -376.670 0.998 0.982 67.808 C21H26N2O8 [M + H]+ C21H27N2O8+ DEVHMZKJIJMPBI InChI=1S/C21H26N2O8/c1-7-30-20(24)17-11(3)22-12(4)18(21(25)31-8-2)19(17)13-9-15(28-5)16(29-6)10-14(13)23(26)27/h9-10,19,22H,7-8H2,1-6H3 Diethyl 4-(4,5-dimethoxy-2-nitrophenyl)-1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate CCOC(=O)C1=C(NC(=C(C1C2=CC(=C(C=C2[N+](=O)[O-])OC)OC)C(=O)OCC)C)C 3.100 88819 NORMAN:(NS00026807);PUBCHEM:(88819);DSSTox:(DTXSID40175428) 137439215618 435.177 229 3.822 731119942962707025 731117589765162118 1162 +1 1 0.074 0.074 -293.800 0.993 0.003 100.234 C17H18N2O3 [M + H]+ C17H19N2O3+ WKIMWNKNDQXNCK InChI=1S/C17H18N2O3/c20-16(18-12-14-9-5-2-6-10-14)15(17(21)19-22)11-13-7-3-1-4-8-13/h1-10,15,22H,11-12H2,(H,18,20)(H,19,21) N1,2-dibenzyl-N3-hydroxymalonamide C1=CC=C(C=C1)CC(C(=O)NCC2=CC=CC=C2)C(=O)NO 2.000 101934318;101934319;10709191 PUBCHEMANNOTATIONBIO;PUBCHEM:(101934318 101934319 10709191);PUBMED 16777282 299.139 229 3.823 731119917335509395 731117589807105162 1163 +1 1 0.108 0.108 -211.681 0.623 1.000 102.586 C14H23N5O5 [M + H]+ C14H24N5O5+ OFDFPGSYHDMIRX InChI=1S/C14H23N5O5/c1-3-17-6-19(13-10(22)9(21)7(5-20)24-13)11-8(17)12(23)18(4-2)14(15)16-11/h7,9-10,13,20-22H,3-6H2,1-2H3,(H2,15,16) 1,7-Diethylguanosine CCN1CN(C2=C1C(=O)N(C(=N2)N)CC)C3C(C(C(O3)CO)O)O -1.400 54147064 MESH:(54147064);PUBCHEM:(54147064);PUBMED 70 342.176 229 3.825 731119891712506004 731117589844853902 1164 +1 1 0.418 0.653 -102.117 1.000 1.000 92.205 C15H18O8 [M + Na]+ C15H18NaO8+ GVRIYIMNJGULCZ InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18) Melilotoside C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O -0.391 144425753;144425755;40473153;163065518;163184033;15560466;5117619;5280759;5316113;22524167;6275271;56612793;91501158;25202776;90790769;59950525;101800;25796113 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033581 HMDB0060077 HMDB0303353);MiMeDB:(MMDBc0049627);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280759);SUPERNATURAL:(SN0116575);MESH:(163184033);FooDB:(FDB011656 FDB016244 FDB030731);PUBCHEM:(144425753 144425755 40473153 163065518 163184033 15560466 5117619 5280759 5316113 22524167 6275271 56612793 91501158 25202776 90790769 59950525 101800 25796113);GNPS:(CCMSLIB00000848747 CCMSLIB00000846664);COCONUT:(CNP0356741);NORMAN:(NS00094515);METACYC:(COA-GROUP CPD-459 CPD-7417);PLANTCYC:(CPD-7417 CPD-459);CHEBI:(172552 17531 62223 58181 62251);KEGG:(C05839 C05158);DSSTox:(DTXSID101024266);LOTUS:(Q28529680 Q27102443);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139443181934 349.090 229 3.825 731119891045611657 731117589882602642 1165 +1 1 0.061 0.061 -286.904 0.996 0.983 83.671 C13H12N2O4 [M + H]+ C13H13N2O4+ QAKLYIFVMRQGJC InChI=1S/C13H12N2O4/c1-9(13(16)17)10-4-5-11(12(8-10)15(18)19)14-6-2-3-7-14/h2-9H,1H3,(H,16,17) alpha-Methyl-3-nitro-4-(1H-pyrrol-1-yl)benzeneacetic acid CC(C1=CC(=C(C=C1)N2C=CC=C2)[N+](=O)[O-])C(=O)O 2.200 3051308 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3051308);DSSTox:(DTXSID40986652) 137506062338 261.087 230 3.826 731119897836189901 731117589924545686 1166 +1 1 0.108 0.108 -258.757 0.788 0.084 55.913 C18H20O5 [M + Na]+ C18H20NaO5+ FUSFENWZOPWHAL InChI=1S/C18H20O5/c1-20-14-7-5-13(6-8-14)15(19)9-12-10-16(21-2)18(23-4)17(11-12)22-3/h5-8,10-11H,9H2,1-4H3 1-(4-Methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethanone COC1=CC=C(C=C1)C(=O)CC2=CC(=C(C(=C2)OC)OC)OC 3.100 10805353 SUPERNATURAL:(SN0096037);PUBCHEM:(10805353) 1048578 339.119 230 3.826 731119896074582188 731117589962294426 1167 +1 1 0.665 0.821 -56.731 1.000 0.498 75.452 C15H18O8 [M + H3N + H]+ C15H22NO8+ GVRIYIMNJGULCZ InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18) Melilotoside C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O -0.391 144425753;144425755;40473153;163065518;163184033;15560466;5117619;5280759;5316113;22524167;6275271;56612793;91501158;25202776;90790769;59950525;101800;25796113 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033581 HMDB0060077 HMDB0303353);MiMeDB:(MMDBc0049627);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280759);SUPERNATURAL:(SN0116575);MESH:(163184033);FooDB:(FDB011656 FDB016244 FDB030731);PUBCHEM:(144425753 144425755 40473153 163065518 163184033 15560466 5117619 5280759 5316113 22524167 6275271 56612793 91501158 25202776 90790769 59950525 101800 25796113);GNPS:(CCMSLIB00000848747 CCMSLIB00000846664);COCONUT:(CNP0356741);NORMAN:(NS00094515);METACYC:(COA-GROUP CPD-459 CPD-7417);PLANTCYC:(CPD-7417 CPD-459);CHEBI:(172552 17531 62223 58181 62251);KEGG:(C05839 C05158);DSSTox:(DTXSID101024266);LOTUS:(Q28529680 Q27102443);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139443181934 344.135 230 3.829 731119898192705753 731117590004237470 1168 +1 1 0.329 0.329 -244.748 1.000 0.994 180.434 C19H29NO11 [M + H]+ C19H30NO11+ VJQJJLMACGGKEN InChI=1S/C19H29NO11/c20-17(8-4-2-1-3-5-8)31-19-16(27)14(25)12(23)10(30-19)7-28-18-15(26)13(24)11(22)9(6-21)29-18/h1-5,9-19,21-27H,6-7,20H2 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(R)-amino(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC=C(C=C1)C(N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -3.500 131801329 PUBCHEM:(131801329) 2 448.182 230 3.831 731119910645594481 731117590041986210 1169 +1 1 0.902 0.902 -182.780 0.999 0.913 63.653 C23H29NO8 [M + H]+ C23H30NO8+ HWKIERCNYOLMLM InChI=1S/C23H29NO8/c1-24-7-6-13-9-17(27)18(31-23-22(30)21(29)20(28)19(11-25)32-23)10-15(13)16(24)8-12-2-4-14(26)5-3-12/h2-5,9-10,16,19-23,25-30H,6-8,11H2,1H3 2-({6-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O 0.900 163040027;163040028;163040029;101687769 COCONUT:(CNP0320686);SUPERNATURAL:(SN0137351);PUBCHEM:(163040027 163040028 163040029 101687769);LOTUS:(Q105034680) 271581186 448.198 230 3.832 731119919331998120 731117590083929254 1170 +1 1 0.374 0.374 -323.268 1.000 0.865 68.311 C24H31NO8 [M + H]+ C24H32NO8+ LDKVUIURMJHFPP InChI=1S/C24H31NO8/c1-30-15-4-3-14-6-8-25-7-5-13-9-18(17(31-2)10-16(13)24(14,25)11-15)32-23-22(29)21(28)20(27)19(12-26)33-23/h3-4,6,9-10,15,19-23,26-29H,5,7-8,11-12H2,1-2H3 Glucoerysodine COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C1 0.000 6976898;6976899;23822288;102162598;162994861;44570487;3792560;2802238 COCONUT:(CNP0268166);SUPERNATURAL:(SN0202490);PUBCHEM:(6976898 6976899 23822288 102162598 162994861 44570487 3792560 2802238);LOTUS:(Q105150266 Q104398734);PUBMED:(null);KNAPSACK:(LDKVUIURMJHFPP-UHFFFAOYSA-N) 271581266 462.213 230 3.835 731119901606869270 731117590125872298 1171 +1 1 0.376 0.645 -57.152 1.000 1.000 120.689 C33H40O20 [M + H]+ C33H41O20+ HCMCYDZSIBHFMM InChI=1S/C33H40O20/c34-7-16-23(41)27(45)31(53-33-29(47)26(44)22(40)18(9-36)52-33)30(49-16)20-15(50-32-28(46)25(43)21(39)17(8-35)51-32)6-14-19(24(20)42)12(38)5-13(48-14)10-1-3-11(37)4-2-10/h1-6,16-18,21-23,25-37,39-47H,7-9H2 Isovitexin 7-O-Galactoside-2''-O-Glucoside C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O -3.200 14768138;14768139;102515002;101598730;162872478;162872479;162872480;44257757;44257758;44257773 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0137226);METACYC:(CPD-18169);PLANTCYC:(CPD-18169);CHEBI:(167532);LIPIDMAPS:(LMPK12110301 LMPK12110302 LMPK12110317);SUPERNATURAL:(SN0121848);PUBCHEM:(14768138 14768139 102515002 101598730 162872478 162872479 162872480 44257757 44257758 44257773);LOTUS:(Q105025823 Q105025824);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(HCMCYDZSIBHFMM-UHFFFAOYSA-N) 2469529650 757.220 230 3.841 731120067416095782 731117590167815342 1172 +1 1 0.109 0.109 -619.111 1.000 1.000 67.762 C36H37N3O13 [M + K]+ C36H37KN3O13+ USWZKPWKAUWQIP InChI=1S/C36H37N3O13/c40-16-29-32(45)33(46)34(47)36(50,52-29)51-28-14-24-23(13-27(28)43)22(8-7-19-3-1-2-4-25(19)41)31(35(48)49)39(24)30(44)10-6-18-5-9-26(42)20(11-18)12-21-15-37-17-38-21/h1-6,9-11,13-15,22,29,31-34,40-43,45-47,50H,7-8,12,16-17H2,(H,48,49) C1N=CC(=N1)CC2=C(C=CC(=C2)C=CC(=O)N3C(C(C4=CC(=C(C=C43)OC5(C(C(C(C(O5)CO)O)O)O)O)O)CCC6=CC=CC=C6O)C(=O)O)O 0.300 163169356;163169357;163169358 COCONUT:(CNP0469901);SUPERNATURAL:(SN0379221);PUBCHEM:(163169356 163169357 163169358) 3145730 758.194 231 3.844 731119925870918097 731117590218146994 1173 +1 1 0.205 0.205 -292.851 1.000 1.000 53.237 C18H28N2O4 [M + H]+ C18H29N2O4+ WZYWQNAHTWJGQZ InChI=1S/C18H28N2O4/c1-17(2,3)19-15(21)11-23-13-7-9-14(10-8-13)24-12-16(22)20-18(4,5)6/h7-10H,11-12H2,1-6H3,(H,19,21)(H,20,22) Acetamide, 2,2'-(1,4-phenylenebis(oxy))bis(N-(1,1-dimethylethyl)- CC(C)(C)NC(=O)COC1=CC=C(C=C1)OCC(=O)NC(C)(C)C 2.500 218936 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(218936);DSSTox:(DTXSID10194282) 137506062338 337.213 231 3.855 731119904538687789 731117590260090038 1174 +1 1 0.750 0.859 -50.930 1.000 1.000 174.820 C11H14O5 [M + H]+ C11H15O5+ WKUVKFZZCHINKG InChI=1S/C11H14O5/c1-4-16-11(13)7-5-8(14-2)10(12)9(6-7)15-3/h5-6,12H,4H2,1-3H3 ethyl 4-hydroxy-3,5-dimethoxybenzoate CCOC(=O)C1=CC(=C(C(=C1)OC)O)OC 1.712 21290882;19845 COCONUT:(CNP0347614);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0412992);PUBCHEM:(21290882 19845);DSSTox:(DTXSID40192599);PUBMED:(null) 137509208130 227.092 231 3.857 731119905503377730 731117590302033082 1175 +1 2 0.086 0.086 -391.816 0.037 0.067 45.831 C20H27N5O6 [M + H]+ C20H28N5O6+ SRRJCHGGTPFZSS InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28) (R)-2-Butoxycarbonylamino-3-{2-[(S)-3-(4-carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetylamino}-propionic acid; hydrochloride CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)C2=CC=C(C=C2)C(=N)N)C(=O)O 0.700 9824181;9845730;9845731;10670421;177231;11797035 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0259936);BloodExposome:(177231);MESH:(177231);PUBCHEM:(9824181 9845730 9845731 10670421 177231 11797035);DSSTox:(DTXSID80168970);PUBMED:(null) 137459925070 434.203 231 3.857 731119925103360455 731117590343976126 1176 +1 1 0.418 0.418 -131.853 1.000 0.908 88.797 C17H24O10 [M + H]+ C17H25O10+ WNRIBPSKHRJWFY InChI=1S/C17H24O10/c1-23-8-3-7(15-11(6-19)25-15)4-9(24-2)16(8)27-17-14(22)13(21)12(20)10(5-18)26-17/h3-4,10-15,17-22H,5-6H2,1-2H3 2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)oxiran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C(O3)CO -1.500 101249251;125040656;125040657;125040658;125040659;162988362;162988361;135520320;73089466;11760882 COCONUT:(CNP0261139);SUPERNATURAL:(SN0415147);PUBCHEM:(101249251 125040656 125040657 125040658 125040659 162988362 162988361 135520320 73089466 11760882);LOTUS:(Q105309257) 271581186 389.145 232 3.859 731119912520448380 731117590419473606 1178 +1 1 0.050 0.050 -523.332 1.000 1.000 123.047 C39H33N3O13 [M + Na]+ C39H33N3NaO13+ JWNLNOWSBZZMLA InChI=1S/C39H33N3O13/c1-6-14(2)20-11-18-26(38(52)42(20)13-23(45)41-12-19(39(53)55-5)40-37(51)15(41)3)32(47)24-16(31(18)46)7-8-17-25(24)33(48)29-30(36(17)54-4)35(50)28-22(44)10-9-21(43)27(28)34(29)49/h7-11,14-15,19,46,49-50H,6,12-13H2,1-5H3,(H,40,51) Methyl 4-[2-(7-butan-2-yl-10,17,24-trihydroxy-15-methoxy-3,5,19,22,26-pentaoxo-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,4(9),7,10,12,14,16,18(23),20,24-decaen-6-yl)acetyl]-5-methyl-6-oxopiperazine-2-carboxylate CCC(C)C1=CC2=C(C(=O)C3=C4C(=C(C5=C(C6=C(C(=O)C=CC6=O)C(=C5C4=O)O)O)OC)C=CC3=C2O)C(=O)N1CC(=O)N7CC(NC(=O)C7C)C(=O)OC 1.700 135407442;162816653 MESH:(135407442);PUBCHEM:(135407442 162816653);PUBMED 70 774.188 232 3.860 731120278339255765 731117590461416650 1179 +1 1 0.115 0.115 -398.689 1.000 0.929 57.369 C19H26N2O8S [M + H]+ C19H27N2O8S+ GPHRGVHMPPBSFE InChI=1S/C19H26N2O8S/c1-28-14-8-11(9-15(29-2)17(14)23)4-3-7-30-10-13(19(26)27)21-16(22)6-5-12(20)18(24)25/h3-4,8-9,12-13,23H,5-7,10,20H2,1-2H3,(H,21,22)(H,24,25)(H,26,27) 2-amino-4-[(1-carboxy-2-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]sulfanyl}ethyl)carbamoyl]butanoic acid COC1=CC(=CC(=C1O)OC)C=CCSCC(C(=O)O)NC(=O)CCC(C(=O)O)N -1.800 15553259;162929119;162929120 COCONUT:(CNP0198914);SUPERNATURAL:(SN0111785);PUBCHEM:(15553259 162929119 162929120) 3145730 443.149 232 3.863 731119928546884071 731117590499165390 1180 +1 3 0.914 0.926 -41.834 0.141 0.000 74.114 C15H26O10 [M + H3N + H]+ C15H30NO10+ WAZVVEWWTPKVME InChI=1S/C15H26O10/c1-7(2)24-14-13(21)12(20)11(19)8(25-14)6-23-10(18)5-15(3,22)4-9(16)17/h7-8,11-14,19-22H,4-6H2,1-3H3,(H,16,17) 3-hydroxy-3-methyl-5-oxo-5-{[3,4,5-trihydroxy-6-(propan-2-yloxy)oxan-2-yl]methoxy}pentanoic acid CC(C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O -2.200 52326136;52326138;52326140;52326142;51136583;125416223;125416228;129008852 COCONUT:(CNP0087348);SUPERNATURAL:(SN0405434);PUBCHEM:(52326136 52326138 52326140 52326142 51136583 125416223 125416228 129008852) 3145730 384.187 232 3.868 731119924386134461 731117590545302738 1181 +1 1 0.929 0.953 -31.209 0.940 0.015 89.731 C15H26O10 [M - H2O + H]+ C15H25O9+ WAZVVEWWTPKVME InChI=1S/C15H26O10/c1-7(2)24-14-13(21)12(20)11(19)8(25-14)6-23-10(18)5-15(3,22)4-9(16)17/h7-8,11-14,19-22H,4-6H2,1-3H3,(H,16,17) 3-hydroxy-3-methyl-5-oxo-5-{[3,4,5-trihydroxy-6-(propan-2-yloxy)oxan-2-yl]methoxy}pentanoic acid CC(C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O -2.200 52326136;52326138;52326140;52326142;51136583;125416223;125416228;129008852 COCONUT:(CNP0087348);SUPERNATURAL:(SN0405434);PUBCHEM:(52326136 52326138 52326140 52326142 51136583 125416223 125416228 129008852) 3145730 349.150 232 3.870 731119931180907017 731117590620800214 1182 +1 2 0.125 0.125 -404.458 0.030 0.307 45.845 C27H29N5O5 [M + H]+ C27H30N5O5+ ZKUCFFYOQOJLGT InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30) N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C(=O)C 3.926 5139184 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0254926);BloodExposome:(5139184);MESH:(5139184);PUBCHEM:(5139184);DSSTox:(DTXSID40408687);PUBCHEMANNOTATIONDRUG;PUBMED 137493479502 504.223 232 3.871 731119930887305726 731117590700491998 1185 +1 1 0.017 0.017 -271.352 1.000 1.000 206.872 C13H15NO2 [M + H]+ C13H16NO2+ GCACZWYJITZZPM InChI=1S/C13H15NO2/c1-9-7-11(15)5-6-12(9)14-8-10-3-2-4-13(10)16/h5-8,10,15H,2-4H2,1H3 2-[(4-Hydroxy-2-methylphenyl)iminomethyl]cyclopentan-1-one CC1=C(C=CC(=C1)O)N=CC2CCCC2=O 2.000 124202261 CHEBI:(115718);PUBCHEM:(124202261) 34 218.118 232 3.872 731119933831707174 731117590775989478 1187 +1 1 0.177 0.177 -157.755 1.000 1.000 139.201 C19H19NO7 [M + H]+ C19H20NO7+ NTANIDOUMOJEMJ InChI=1S/C19H19NO7/c1-27-17-10-11(2-6-15(17)22)4-7-18(24)20-13(19(25)26)8-12-3-5-14(21)16(23)9-12/h2-7,9-10,13,21-23H,8H2,1H3,(H,20,24)(H,25,26) (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid COC1=C(C=CC(=C1)C=CC(=O)NC(CC2=CC(=C(C=C2)O)O)C(=O)O)O 2.100 126715129;141653142 PUBCHEM:(126715129 141653142) 2 374.124 232 3.872 731119944590096988 731117590738240738 1186 +1 1 0.874 0.874 -78.150 0.782 0.503 67.871 C15H26O10 [M + Na]+ C15H26NaO10+ WAZVVEWWTPKVME InChI=1S/C15H26O10/c1-7(2)24-14-13(21)12(20)11(19)8(25-14)6-23-10(18)5-15(3,22)4-9(16)17/h7-8,11-14,19-22H,4-6H2,1-3H3,(H,16,17) 3-hydroxy-3-methyl-5-oxo-5-{[3,4,5-trihydroxy-6-(propan-2-yloxy)oxan-2-yl]methoxy}pentanoic acid CC(C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O -2.200 52326136;52326138;52326140;52326142;51136583;125416223;125416228;129008852 COCONUT:(CNP0087348);SUPERNATURAL:(SN0405434);PUBCHEM:(52326136 52326138 52326140 52326142 51136583 125416223 125416228 129008852) 3145730 389.143 232 3.872 731119949442906738 731117590813738218 1188 +1 1 0.159 0.159 -110.305 1.000 0.500 109.260 C12H18O9 [M + H]+ C12H19O9+ SRMPUFUIXKOQNR InChI=1S/C12H18O9/c13-5-7(15)11(19-3-1-17-9(3)5)21-12-8(16)6(14)10-4(20-12)2-18-10/h3-16H,1-2H2 Daggp C1C2C(O1)C(C(C(O2)OC3C(C(C4C(O3)CO4)O)O)O)O -3.300 53461969;125473 MESH:(125473);PUBCHEM:(53461969 125473);DSSTox:(DTXSID10927219);PUBMED:(null) 137438953542 307.103 232 3.874 731119932753771027 731117590851486958 1189 +1 1 0.051 0.051 -343.274 0.951 0.981 133.805 C19H21Cl2NO4 [M + Na]+ C19H21Cl2NNaO4+ BLLWOXSSRQPDAT InChI=1S/C19H21Cl2NO4/c1-5-25-18(23)14-10(3)22-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13(20)17(12)21/h7-9,16,22H,5-6H2,1-4H3 CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OCC)C)C 5.039 987131;71750983 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(987131 71750983);DSSTox:(DTXSID00359707) 137506062338 420.072 232 3.875 731121180332723485 731117590931178742 1191 +1 1 0.019 0.019 -880.943 0.874 0.616 54.237 C20H33N5O8 [M + Na]+ C20H33N5NaO8+ WEHBHXDRVGQJJY InChI=1S/C20H33N5O8/c1-11(22-12(2)26)17(29)24-14(10-16(27)28)18(30)23-13(6-3-4-8-21)19(31)25-9-5-7-15(25)20(32)33/h11,13-15H,3-10,21H2,1-2H3,(H,22,26)(H,23,30)(H,24,29)(H,27,28)(H,32,33) Ac-Ala-Asp-Lys-Pro-OH CC(C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O)NC(=O)C -1.914 14752836 BloodExposome:(14752836);PUBCHEM:(14752836);PUBMED 4194370 494.224 233 3.875 731119947400280679 731117590973121786 1192 +1 1 0.347 0.432 -89.626 1.000 1.000 38.402 C27H30O16 [M + Na]+ C27H30NaO16+ QWAZWXOCSOFIPS InChI=1S/C27H30O16/c28-6-15-20(35)23(38)26(43-27-24(39)22(37)19(34)16(7-29)42-27)25(41-15)18-12(33)5-14-17(21(18)36)11(32)4-13(40-14)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2 Meloside L C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O -1.700 21721999;9986192;163002272;13846903;44257934;44257936 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0276160);HMDB:(HMDB0029478);CHEBI:(131779);LIPIDMAPS:(LMPK12110497 LMPK12110499);SUPERNATURAL:(SN0316743);FooDB:(FDB000602);PUBCHEM:(21721999 9986192 163002272 13846903 44257934 44257936);DSSTox:(DTXSID901310776);LOTUS:(Q105229060 Q105229059);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(QWAZWXOCSOFIPS-UHFFFAOYSA-N) 140445220922 633.143 233 3.876 731120310757031589 731117591010870526 1193 +1 1 0.544 0.794 -31.679 1.000 1.000 126.247 C27H30O16 [M + H]+ C27H31O16+ LKZDFKLGDGSGEO InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 Panasenoside C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O -0.900 154831923;124899888;124899889;124899890;124899891;162476552;9986191;5282155;5488766;135398083;22524567;162974924;162974925;162974926;162974927;162974928;162974929;156620271;25245637;10371538;90658606;90659051;90659052;13647412;44258739;44258802 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037534 HMDB0304398 HMDB0304696);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5282155);LIPIDMAPS:(LMPK12111666 LMPK12111730);SUPERNATURAL:(SN0208371);MESH:(5282155 5488766 44258802);FooDB:(FDB016616 FDB016668 FDB030950 FDB097304);PUBCHEM:(154831923 124899888 124899889 124899890 124899891 162476552 9986191 5282155 5488766 135398083 22524567 162974924 162974925 162974926 162974927 162974928 162974929 156620271 25245637 10371538 90658606 90659051 90659052 13647412 44258739 44258802);GNPS:(CCMSLIB00000079957 CCMSLIB00000848127 CCMSLIB00000848126);COCONUT:(CNP0246678);METACYC:(CPD-15105 CPD-8067);PLANTCYC:(CPD-8067 CPD-15105);CHEBI:(31743 139414 80528);KEGG:(C12634 C16490);DSSTox:(DTXSID201317852 DTXSID20941769 DTXSID50165012);LOTUS:(Q105153362 Q27149572 Q83034130 Q27114674 Q105153357);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LKZDFKLGDGSGEO-UHFFFAOYSA-N) 140516661630 611.162 233 3.876 731120004073716553 731117591048619266 1194 +1 1 0.653 0.854 -52.380 1.000 0.994 112.607 C17H19NO3 [M + H]+ C17H20NO3+ IIOUIJTYVIHHEI InChI=1S/C17H19NO3/c1-18-7-6-12-9-16(20)17(21)10-14(12)15(18)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,19-21H,6-8H2,1H3 N-Methylhigenamine CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)O 2.700 101918790;11426154;10589195 COCONUT:(CNP0292286);SUPERNATURAL:(SN0146622);PUBCHEM:(101918790 11426154 10589195);LOTUS:(Q105113664 Q105113665);PUBMED:(null);KNAPSACK:(IIOUIJTYVIHHEI-UHFFFAOYSA-N) 271581266 286.144 233 3.877 731119986797378273 731117591086368006 1195 +1 1 0.579 0.579 -131.326 1.000 1.000 90.393 C21H18O11 [M + H]+ C21H19O11+ HAYMOZJHFICNKL InChI=1S/C21H18O11/c22-8-3-1-7(2-4-8)12-6-11(25)13-9(23)5-10(24)14(18(13)31-12)19-16(27)15(26)17(28)20(32-19)21(29)30/h1-6,15-17,19-20,22-24,26-28H,(H,29,30) 2-(4-Hydroxyphenyl)-5,7-dihydroxy-8-(beta-D-glucopyranuronosyl)-4H-1-benzopyran-4-one C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)C(=O)O)O)O)O)O 0.500 101599487 PUBCHEM:(101599487) 2 447.093 233 3.877 731119995236317978 731117591199614218 1196 +1 1 0.311 0.311 -205.884 1.000 1.000 135.414 C27H28O16 [M + H]+ C27H29O16+ RFXZKDFDWHTMBH InChI=1S/C27H28O16/c28-7-14-17(32)20(35)24(42-27-22(37)19(34)21(36)25(43-27)26(38)39)23(41-14)16-11(31)6-13-15(18(16)33)10(30)5-12(40-13)8-1-3-9(29)4-2-8/h1-6,14,17,19-25,27-29,31-37H,7H2,(H,38,39) 6-(2-O-beta-D-Galactopyranuronosyl-beta-D-glucopyranosyl)-4',5,7-trihydroxyflavone C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O -1.100 102105685 PUBCHEM:(102105685) 2 609.146 233 3.877 731121356829036812 731117591241557262 1197 +1 1 0.122 0.207 -369.312 0.999 0.410 36.022 C16H18O10 [M + Na]+ C16H18NaO10+ QJPVKEBTJJKZFP InChI=1S/C16H18O10/c1-24-9-6-7(2-4-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23) 3,4,5-trihydroxy-6-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O -0.100 102331585;162801268;54231535 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0021839);HMDB:(HMDB0041734);CHEBI:(168179);SUPERNATURAL:(SN0307253);PUBCHEM:(102331585 162801268 54231535);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 53477482 393.080 233 3.878 731120013431208812 731117591279306002 1198 +1 1 0.057 0.057 -277.211 0.871 0.857 18.898 C17H33NO10 [M + H]+ C17H34NO10+ CAEDWHXKVRBMQP InChI=1S/C17H33NO10/c1-8-10(20)12(22)13(23)17(26-8)28-15-11(21)9(7-19)27-16(14(15)24)25-6-4-2-3-5-18/h8-17,19-24H,2-7,18H2,1H3 alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]5NH2 CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCCCCN)CO)O)O)O)O -3.000 71816584 CHEBI:(131885);PUBCHEM:(71816584) 34 412.219 233 3.880 731120016757291907 731117591317054742 1199 +1 1 0.367 0.367 -86.179 1.000 0.333 111.236 C12H18O9 [M - H2O + H]+ C12H17O8+ CUMRMKXAXIEPPL InChI=1S/C12H18O9/c13-1-3-5(14)6(15)7(16)11(18-3)21-8-4-2-17-12(19-4)10-9(8)20-10/h3-16H,1-2H2 2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol C1C2C(C3C(O3)C(O1)O2)OC4C(C(C(C(O4)CO)O)O)O -2.700 147292670;88361687;88390925;122532643;122532657;138625154;138625155 PUBCHEM:(147292670 88361687 88390925 122532643 122532657 138625154 138625155) 2 289.092 233 3.880 731120001435499313 731117591354803482 1200 +1 1 0.050 0.050 -90.596 0.999 0.937 17.522 C8H4O8 [M + H]+ C8H5O8+ DPOOEICTCSRXIA InChI=1S/C8H4O8/c9-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16) Cyclobuta-1,3-diene-1,2,3,4-tetracarboxylic acid C1(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O -1.400 21624880 PUBCHEM:(21624880) 2 228.998 233 3.880 731119952345365117 731117591392552222 1201 +1 1 0.035 0.035 -180.636 0.928 0.537 69.867 C10H7FN2O3 [M + K]+ C10H7FKN2O3+ OHNJZJZRIKUDIU InChI=1S/C10H7FN2O3/c11-6-2-1-3-7(4-6)16-10-12-5-8(13-10)9(14)15/h1-5H,(H,12,13)(H,14,15) 2-(3-fluorophenoxy)-1H-imidazole-5-carboxylic acid C1=CC(=CC(=C1)F)OC2=NC=C(N2)C(=O)O 1.900 117189484 PUBCHEM:(117189484) 2 261.009 233 3.883 731121188364815690 731117591463855394 1202 +1 1 0.376 0.376 -130.613 0.782 0.031 21.136 C18H24O13 [M + H3N + H]+ C18H28NO13+ MKHDUVHYXNGCDE InChI=1S/C18H24O13/c19-7-3-6(16(26)27)1-2-9(7)30-18-15(25)13(23)12(22)10(31-18)5-29-17-14(24)11(21)8(20)4-28-17/h1-3,8,10-15,17-25H,4-5H2,(H,26,27) 3-hydroxy-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoic acid C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C(=O)O)O)O)O)O)O)O)O -3.100 162839531;162839532;162839533 COCONUT:(CNP0100356);SUPERNATURAL:(SN0227959);PUBCHEM:(162839531 162839532 162839533) 3145730 466.156 233 3.889 731119940790057537 731117591505798438 1203 +1 1 0.729 0.869 -60.786 1.000 1.000 90.063 C19H23NO3 [M + H]+ C19H24NO3+ DLDZDBDYUZLISX InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3 6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)O)OC 3.400 21149356;3014795;131858197;177088 COCONUT:(CNP0220881);SUPERNATURAL:(SN0068701);PUBCHEM:(21149356 3014795 131858197 177088);DSSTox:(DTXSID00160850 DTXSID90173631);LOTUS:(Q83043675);PUBMED:(null) 137710534722 314.176 233 3.890 731121191867059563 731117591577101610 1204 +1 2 0.101 0.101 -200.314 0.122 0.126 71.310 C12H22N6O4 [M + H]+ C12H23N6O4+ WIHDSYCHYXYPAE InChI=1S/C12H22N6O4/c1-16(2)15-11-10(18(19)20)12(14-9-13-11)17(5-7-21-3)6-8-22-4/h9H,5-8H2,1-4H3,(H,13,14,15) 6-(2,2-dimethylhydrazinyl)-N,N-bis(2-methoxyethyl)-5-nitropyrimidin-4-amine CN(C)NC1=C(C(=NC=N1)N(CCOC)CCOC)[N+](=O)[O-] 1.300 23493634 PUBCHEM:(23493634) 2 315.179 234 3.893 731119954236996233 731117591627433262 1205 +1 1 -Infinity -Infinity -602.900 0.997 0.991 113.267 C26H39N5O10S [M + H]+ C26H40N5O10S+ NVYUBQHGMNUSBM InChI=1S/C26H39N5O10S/c1-2-3-8-27-26(42)28-19-6-4-18(5-7-19)11-20(31(16-24(38)39)17-25(40)41)12-29(13-21(32)33)9-10-30(14-22(34)35)15-23(36)37/h4-7,20H,2-3,8-17H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H2,27,28,42) 2-[[2-[Bis(carboxylatomethyl)amino]-3-[4-(butylcarbamothioylamino)phenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate CCCCNC(=S)NC1=CC=C(C=C1)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O -5.600 58828169;58828170 PUBCHEM:(58828169 58828170) 2 614.249 234 3.894 731119978673011392 731117591665182002 1206 +1 1 0.138 0.138 -149.419 0.999 0.986 49.644 C18H24O13 [M + H]+ C18H25O13+ JQKKLIRCVDZHKC InChI=1S/C18H24O13/c19-5-18(27)6-29-17(14(18)25)28-4-10-11(22)12(23)13(24)16(30-10)31-15(26)7-1-2-8(20)9(21)3-7/h1-3,10-14,16-17,19-25,27H,4-6H2 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4-dihydroxybenzoate C1C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C=C3)O)O)O)O)O)O)(CO)O -2.800 75069278;44558991 COCONUT:(CNP0078355);SUPERNATURAL:(SN0172453);PUBCHEM:(75069278 44558991);LOTUS:(Q105133516);PUBMED 271581250 449.130 234 3.895 731119969982413470 731117591707125046 1207 +1 1 0.017 0.017 -597.778 1.000 1.000 55.757 C17H22N2O9S2 [M + H]+ C17H23N2O9S2+ OYYJOBIUXKENQW InChI=1S/C17H22N2O9S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-30(24,25)26)29-8-12-14(20)15(21)16(22)17(23)28-12/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26) N-[2-(1-methoxy-1H-indol-3-yl)-1-{[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]sulfanyl}ethylidene]sulfamic acid CON1C=C(C2=CC=CC=C21)CC(=NS(=O)(=O)O)SCC3C(C(C(C(O3)O)O)O)O -0.600 162864533;162864534 COCONUT:(CNP0127958);SUPERNATURAL:(SN0278851);PUBCHEM:(162864533 162864534) 3145730 463.084 234 3.898 731119989678865144 731117591744873786 1208 +1 1 0.159 0.159 -194.622 1.000 1.000 146.980 C16H23NO3S [M + H]+ C16H24NO3S+ IBZAOUORQFRLLZ InChI=1S/C16H23NO3S/c1-11(18)17-14(15(19)20)10-21-9-12-5-7-13(8-6-12)16(2,3)4/h5-8,14H,9-10H2,1-4H3,(H,17,18)(H,19,20) 2-Acetamido-3-[(4-tert-butylphenyl)methylsulfanyl]propanoic acid CC(=O)NC(CSCC1=CC=C(C=C1)C(C)(C)C)C(=O)O 3.000 102319013;57771649 PUBCHEM:(102319013 57771649) 2 310.148 234 3.898 731121205385301464 731117591782622526 1209 +1 1 0.136 0.159 -319.606 0.994 0.880 29.215 C20H21NO5 [M + H]+ C20H22NO5+ RQZIWZMFWOGBQK InChI=1S/C20H21NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-22)26-11-23-17/h2-3,7-8,16,22H,4-6,9-11H2,1H3 [5-({6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-2H-1,3-benzodioxol-4-yl]methanol CN1CCC2=CC3=C(C=C2C1CC4=C(C5=C(C=C4)OCO5)CO)OCO3 2.500 13997260;11089560 COCONUT:(CNP0314024);SUPERNATURAL:(SN0332879);PUBCHEM:(13997260 11089560);LOTUS:(Q105243840 Q105243839) 271581186 356.150 234 3.899 731119991796988675 731117591824565570 1210 +1 1 0.483 0.483 -371.173 0.915 0.426 52.356 C29H39NO12 [M + H]+ C29H40NO12+ RHDQJSXDVVXAQC InChI=1S/C29H39NO12/c1-39-27(38)21-15-40-28(42-29-25(35)24(34)23(33)22(14-32)41-29)20(11-16-4-2-3-5-16)19(21)7-6-17-10-18(26(36)37)13-30(12-17)8-9-31/h6-7,10-11,13,15,19-20,22-25,28-29,31-35H,2-5,8-9,12,14H2,1H3,(H,36,37) COC(=O)C1=COC(C(C1C=CC2=CC(=CN(C2)CCO)C(=O)O)C=C3CCCC3)OC4C(C(C(C(O4)CO)O)O)O -0.400 163161852;163161853;163161854;163161855 COCONUT:(CNP0465210);PUBCHEM:(163161852 163161853 163161854 163161855) 2097154 594.256 234 3.905 731121213635497488 731117591908451658 1212 +1 1 0.642 0.642 -111.309 1.000 0.985 81.172 C18H19NO3 [M + H]+ C18H20NO3+ IWRZCJCFXSVREX InChI=1S/C18H19NO3/c1-22-18-8-11-4-5-19-10-12-2-3-14(20)6-13(12)7-16(19)15(11)9-17(18)21/h2-3,6,8-9,16,20-21H,4-5,7,10H2,1H3 Pseudoanibacanine COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C=CC(=C4)O)O 2.600 639020;11779379 COCONUT:(CNP0147241);SUPERNATURAL:(SN0157272);PUBCHEM:(639020 11779379);LOTUS:(Q105121832);KNAPSACK:(IWRZCJCFXSVREX-UHFFFAOYSA-N) 271581202 298.144 234 3.907 731119972012456618 731117591954589006 1213 +1 1 0.698 0.698 -194.849 1.000 1.000 170.580 C26H30O15 [M - H2O + H]+ C26H29O14+ RQXDZPRMOOOEKX InChI=1S/C26H30O15/c27-6-13-18(33)22(37)24(39)26(41-13)16-20(35)14(11(30)5-10(29)8-1-3-9(28)4-2-8)19(34)15(21(16)36)25-23(38)17(32)12(31)7-40-25/h1-4,12-13,17-18,22-28,31-39H,5-7H2 1-(4-Hydroxyphenyl)-3-(2,4,6-trihydroxy-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-5-((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)phenyl)propane-1,3-dione C1C(C(C(C(O1)C2=C(C(=C(C(=C2O)C(=O)CC(=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O -2.600 154727571 PUBCHEM:(154727571) 2 565.156 235 3.910 731120119664540834 731117592034280790 1215 +1 1 0.211 0.243 -149.693 1.000 1.000 158.525 C15H12O6 [M + H]+ C15H13O6+ NREPOMIEDIKIAZ InChI=1S/C15H12O6/c16-6-1-2-7-11(3-6)20-15-8-4-9(17)10(18)5-12(8)21-14(7)13(15)19/h1-5,13-19H 8,16-dioxatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4,6,10,12,14-hexaene-4,5,13,17-tetrol C1=CC2=C(C=C1O)OC3C(C2OC4=CC(=C(C=C34)O)O)O 1.100 163184618;74977192;162985802;135873702;44257131 COCONUT:(CNP0258294);LIPIDMAPS:(LMPK12020156);SUPERNATURAL:(SN0253071);PUBCHEM:(163184618 74977192 162985802 135873702 44257131);LOTUS:(Q105184462) 2419064834 289.071 235 3.910 731120143945366753 731117591996532050 1214 +1 1 0.779 0.779 -182.592 1.000 1.000 106.095 C22H18O9 [M + H]+ C22H19O9+ GMBHQPZHYSOAKX InChI=1S/C22H18O9/c23-12-7-16(26)13-9-20(31-22(29)11-2-4-15(25)18(28)6-11)21(30-19(13)8-12)10-1-3-14(24)17(27)5-10/h1-8,20-21,23-28H,9H2 Benzoic acid, 3,4-dihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C=C4)O)O 2.566 23277195;131675975;166479633;156196 PUBCHEM:(23277195 131675975 166479633 156196);DSSTox:(DTXSID10221880) 137438953474 427.103 235 3.910 731120061753785349 731117592080418138 1216 +1 1 0.153 0.153 -149.274 1.000 0.630 78.339 C16H31NO11 [M + H]+ C16H32NO11+ XJORSOPYYFYLLP InChI=1S/C16H31NO11/c17-3-1-2-4-25-15-13(24)11(22)14(8(6-19)27-15)28-16-12(23)10(21)9(20)7(5-18)26-16/h7-16,18-24H,1-6,17H2 4-Aminobutyl 4-O-(beta-D-galactopyranosyl)-alpha-D-glucopyranoside C(CCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)CN -4.400 101459027;145050626;102078883;139648824 PUBCHEM:(101459027 145050626 102078883 139648824) 2 414.198 235 3.910 731119998340102949 731117592118166878 1217 +1 1 0.957 0.957 -85.995 1.000 1.000 188.808 C26H30O15 [M + H]+ C26H31O15+ RQXDZPRMOOOEKX InChI=1S/C26H30O15/c27-6-13-18(33)22(37)24(39)26(41-13)16-20(35)14(11(30)5-10(29)8-1-3-9(28)4-2-8)19(34)15(21(16)36)25-23(38)17(32)12(31)7-40-25/h1-4,12-13,17-18,22-28,31-39H,5-7H2 1-(4-Hydroxyphenyl)-3-(2,4,6-trihydroxy-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-5-((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)phenyl)propane-1,3-dione C1C(C(C(C(O1)C2=C(C(=C(C(=C2O)C(=O)CC(=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O -2.600 154727571 PUBCHEM:(154727571) 2 583.167 235 3.913 731120266423238000 731117592164304226 1218 +1 1 0.260 0.438 -79.180 1.000 0.999 198.252 C21H32O9 [M + H]+ C21H33O9+ JSOWYWSOJSNXRV InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-14-16(12(23)6-9)11(3)20(27)28-14/h4,7,11-19,21-26H,5-6,8H2,1-3H3 Cichorioside C CC1C2C(CC(=CCC(C(=CC2OC1=O)C)OC3C(C(C(C(O3)CO)O)O)O)C)O -0.700 163190264;101553161;162938604;162938605;162938606;156602796;75528909;133562317 COCONUT:(CNP0208836);TeroMol:(TKC067599 TKC029758 TKC176327 TKC176326 TKC176325);SUPERNATURAL:(SN0174100);FooDB:(FDB001796);PUBCHEM:(163190264 101553161 162938604 162938605 162938606 156602796 75528909 133562317);LOTUS:(Q105134496 Q110186577 Q105134493 Q105134495 Q105134494);KNAPSACK:(JSOWYWSOJSNXRV-UHFFFAOYSA-N) 816840722 429.213 235 3.914 731120014945352567 731117592243996010 1220 +1 1 0.535 0.535 -117.812 1.000 1.000 295.651 C15H22O4 [M + H]+ C15H23O4+ ZZURGMOHXZITJV InChI=1S/C15H22O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h8,11-14,17H,3-7H2,1-2H3 6-(1-hydroxy-3-oxobutyl)-7-methyl-3-methylidene-octahydro-2H-cyclohepta[b]furan-2-one CC1CC2C(CCC1C(CC(=O)C)O)C(=C)C(=O)O2 1.500 163185943;162993680 COCONUT:(CNP0266807);SUPERNATURAL:(SN0484731);PUBCHEM:(163185943 162993680);LOTUS:(Q105387096) 271581186 267.159 235 3.914 731121218135985723 731117592202052966 1219 +1 1 0.635 0.797 -13.508 1.000 1.000 47.787 C30H26O12 [M + Na]+ C30H26NaO12+ XFZJEEAOWLFHDH InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 Endotelon C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 2.400 154831900;17751036;101022208;101022210;101236696;101416648;102509284;161700777;9959902;53298518;155563529;146637237;5320711;154040150;154497278;102012878;102150301;137425833;102328562;102328563;101986441;101990388;162922582;126736033;92252675;92252677;3246477;25185422;10303632;143283324;12967793;164090910;164090911;164090912;11180720;11250133;11342217;11399041;149207949;13269082;13269084;13269085;13269086;13269087;13269088;13269089;13269090;13269091;13269092;122738;130556;146798;147299;360757;442677;12109519;44318001;24823045 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013690 HMDB0029754 HMDB0033973 HMDB0033974 HMDB0037968);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(146798 11250133 130556 147299 122738);LIPIDMAPS:(LMPK12030001 LMPK12030002 LMPK12030003 LMPK12030004);SUPERNATURAL:(SN0429178);MESH:(122738 130556 146798 9959902 11250133);FooDB:(FDB000958 FDB012204 FDB012205 FDB012206 FDB016771 FDB017144 FDB021688);PUBCHEM:(154831900 17751036 101022208 101022210 101236696 101416648 102509284 161700777 9959902 53298518 155563529 146637237 5320711 154040150 154497278 102012878 102150301 137425833 102328562 102328563 101986441 101990388 162922582 126736033 92252675 92252677 3246477 25185422 10303632 143283324 12967793 164090910 164090911 164090912 11180720 11250133 11342217 11399041 149207949 13269082 13269084 13269085 13269086 13269087 13269088 13269089 13269090 13269091 13269092 122738 130556 146798 147299 360757 442677 12109519 44318001 24823045);GNPS:(CCMSLIB00000081691);COCONUT:(CNP0192174);NORMAN:(NS00094718 NS00094744);METACYC:(CPD-1981 CPD-7631);CHEBI:(27589 173294 75661 75630 75632 75633);KEGG:(C10238 C17639 C10221);DSSTox:(DTXSID00331902 DTXSID00935146 DTXSID101103141 DTXSID201315456 DTXSID401030238 DTXSID50183357 DTXSID60178193 DTXSID701028797);LOTUS:(Q7247552 Q105327438 Q105327441 Q82096678 Q105327448 Q115972275 Q7247553 Q104252503 Q7247555 Q27145455 Q105327445 Q115971112 Q7247551 Q82911159 Q115971691);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XFZJEEAOWLFHDH-UHFFFAOYSA-N) 140516792702 601.133 235 3.914 731120056913558511 731117592290133358 1221 +1 1 0.084 0.084 -254.738 0.983 0.893 50.382 C20H22N2O2 [M + H]+ C20H23N2O2+ GXGQMMZHTFRNBT InChI=1S/C20H22N2O2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3 Metoxepin CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)OC 3.600 32226 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(32226);PUBCHEM:(32226);DSSTox:(DTXSID90176460) 137506062342 323.176 235 3.914 731119993986415374 731117592327882098 1222 +1 1 0.637 0.809 -11.936 1.000 1.000 179.521 C30H26O12 [M + H]+ C30H27O12+ XFZJEEAOWLFHDH InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 Endotelon C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 2.400 154831900;17751036;101022208;101022210;101236696;101416648;102509284;161700777;9959902;53298518;155563529;146637237;5320711;154040150;154497278;102012878;102150301;137425833;102328562;102328563;101986441;101990388;162922582;126736033;92252675;92252677;3246477;25185422;10303632;143283324;12967793;164090910;164090911;164090912;11180720;11250133;11342217;11399041;149207949;13269082;13269084;13269085;13269086;13269087;13269088;13269089;13269090;13269091;13269092;122738;130556;146798;147299;360757;442677;12109519;44318001;24823045 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013690 HMDB0029754 HMDB0033973 HMDB0033974 HMDB0037968);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(146798 11250133 130556 147299 122738);LIPIDMAPS:(LMPK12030001 LMPK12030002 LMPK12030003 LMPK12030004);SUPERNATURAL:(SN0429178);MESH:(122738 130556 146798 9959902 11250133);FooDB:(FDB000958 FDB012204 FDB012205 FDB012206 FDB016771 FDB017144 FDB021688);PUBCHEM:(154831900 17751036 101022208 101022210 101236696 101416648 102509284 161700777 9959902 53298518 155563529 146637237 5320711 154040150 154497278 102012878 102150301 137425833 102328562 102328563 101986441 101990388 162922582 126736033 92252675 92252677 3246477 25185422 10303632 143283324 12967793 164090910 164090911 164090912 11180720 11250133 11342217 11399041 149207949 13269082 13269084 13269085 13269086 13269087 13269088 13269089 13269090 13269091 13269092 122738 130556 146798 147299 360757 442677 12109519 44318001 24823045);GNPS:(CCMSLIB00000081691);COCONUT:(CNP0192174);NORMAN:(NS00094718 NS00094744);METACYC:(CPD-1981 CPD-7631);CHEBI:(27589 173294 75661 75630 75632 75633);KEGG:(C10238 C17639 C10221);DSSTox:(DTXSID00331902 DTXSID00935146 DTXSID101103141 DTXSID201315456 DTXSID401030238 DTXSID50183357 DTXSID60178193 DTXSID701028797);LOTUS:(Q7247552 Q105327438 Q105327441 Q82096678 Q105327448 Q115972275 Q7247553 Q104252503 Q7247555 Q27145455 Q105327445 Q115971112 Q7247551 Q82911159 Q115971691);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XFZJEEAOWLFHDH-UHFFFAOYSA-N) 140516792702 579.150 235 3.914 731120113406639255 731117592382408054 1223 +1 2 0.021 0.021 -211.530 0.013 0.007 73.819 C14H12N2O6S [M + H]+ C14H13N2O6S+ VTEHYMBPYYIEDL InChI=1S/C14H12N2O6S/c1-9-2-7-12(16(19)20)8-13(9)23(21,22)15-11-5-3-10(4-6-11)14(17)18/h2-8,15H,1H3,(H,17,18) 4-(2-Methyl-5-nitro-benzenesulfonylamino)-benzoic acid CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NC2=CC=C(C=C2)C(=O)O 2.200 7062551;2946471 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(7062551 2946471);DSSTox:(DTXSID90387938) 137506062338 337.048 235 3.915 731120133858065582 731117592424351098 1224 +1 1 0.085 0.085 -408.785 0.667 0.432 69.437 C17H19N5O8S [M + Na]+ C17H19N5NaO8S+ BAMMVMLMAPBWGW InChI=1S/C17H19N5O8S/c1-3-10-4-18-17(22(28)29)20(10)5-11(24)19-12-14(25)21-13(16(26)27)9(6-30-8(2)23)7-31-15(12)21/h4,12,15H,3,5-7H2,1-2H3,(H,19,24)(H,26,27) (6R,7S)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-2-nitroimidazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CCC1=CN=C(N1CC(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O)[N+](=O)[O-] 0.284 135856032;3051764 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(135856032 3051764);DSSTox:(DTXSID10218093) 137506062338 476.083 235 3.915 731120044209011640 731117592466294142 1225 +1 1 -Infinity -Infinity -430.089 0.925 0.907 65.084 C21H30O22 [M + K]+ C21H30KO22+ LIPZLYNIFNKYSQ InChI=1S/C21H30O22/c1-7(23)15(30)40-38-10(25)4-20(35,18(33)43-41-16(31)8(2)24)5-11(26)39-42-17(32)19(3,34)21(36)14(29)13(28)12(27)9(6-22)37-21/h7-9,12-14,22-24,27-29,34-36H,4-6H2,1-3H3 Glucose citrate lactate CC(C(=O)OOC(=O)CC(CC(=O)OOC(=O)C(C)(C1(C(C(C(C(O1)CO)O)O)O)O)O)(C(=O)OOC(=O)C(C)O)O)O -3.600 129720698 PUBCHEM:(129720698) 2 673.088 235 3.915 731120273670995356 731117592508237186 1226 +1 1 0.700 0.700 -124.221 1.000 1.000 116.538 C26H30O15 [M + Na]+ C26H30NaO15+ RQXDZPRMOOOEKX InChI=1S/C26H30O15/c27-6-13-18(33)22(37)24(39)26(41-13)16-20(35)14(11(30)5-10(29)8-1-3-9(28)4-2-8)19(34)15(21(16)36)25-23(38)17(32)12(31)7-40-25/h1-4,12-13,17-18,22-28,31-39H,5-7H2 1-(4-Hydroxyphenyl)-3-(2,4,6-trihydroxy-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-5-((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)phenyl)propane-1,3-dione C1C(C(C(C(O1)C2=C(C(=C(C(=C2O)C(=O)CC(=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O -2.600 154727571 PUBCHEM:(154727571) 2 605.149 235 3.916 731121017065245342 731117592545985926 1227 +1 1 0.340 0.340 -108.372 1.000 0.999 21.685 C16H30O8 [M + Na]+ C16H30NaO8+ WYKQKFALGCLZSL InChI=1S/C16H30O8/c1-9(4-5-11(18)16(2,3)22)6-7-23-15-14(21)13(20)12(19)10(8-17)24-15/h6,10-15,17-22H,4-5,7-8H2,1-3H3 Sachaloside Vii CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC(C(C)(C)O)O -1.000 101843664;162844730 COCONUT:(CNP0105636);TeroMol:(TKC019461);SUPERNATURAL:(SN0423379);PUBCHEM:(101843664 162844730);LOTUS:(Q105322346);KNAPSACK:(WYKQKFALGCLZSL-UHFFFAOYSA-N) 279969810 373.184 235 3.916 731120276103691700 731117592583734666 1228 +1 1 0.590 0.590 -56.911 1.000 0.988 116.973 C30H22O12 [M + H]+ C30H23O12+ BDMACDVLTOBWFC InChI=1S/C30H22O12/c31-13-7-20(37)24-22(8-13)40-28(12-2-4-16(33)19(36)6-12)30(24)25-23(41-29(30)39)10-17(34)14-9-21(38)26(42-27(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26,28,31-38H,9H2 Vitisinol C1C(C(OC2=C1C(=CC3=C2C4(C(OC5=CC(=CC(=C54)O)O)C6=CC(=C(C=C6)O)O)C(=O)O3)O)C7=CC(=C(C=C7)O)O)O 2.600 95224825;101383242;101491827;5315268;162970061;162970062;162970063;100573183;56776383;98051718 COCONUT:(CNP0241562);SUPERNATURAL:(SN0022576);MESH:(95224825);PUBCHEM:(95224825 101383242 101491827 5315268 162970061 162970062 162970063 100573183 56776383 98051718);LOTUS:(Q104924413 Q104924411 Q104924403 Q104924409);GNPS:(CCMSLIB00000847235 CCMSLIB00000847037);PUBMED:(null);KNAPSACK:(BDMACDVLTOBWFC-UHFFFAOYSA-N) 271585366 575.119 235 3.917 731121185193921832 731117592621483406 1229 +1 1 0.918 0.974 -23.566 1.000 0.917 115.099 C16H17NO3 [M + H]+ C16H18NO3+ WZRCQWQRFZITDX InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 Higenamine C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O 2.200 25201847;25271756;114840;440927;440988;44229138 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033103);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(114840 165901);SUPERNATURAL:(SN0424334);MESH:(114840 44229138);FooDB:(FDB011099 FDB011811);PUBCHEM:(25201847 25271756 114840 440927 440988 44229138);COCONUT:(CNP0190886);NORMAN:(NS00068064);METACYC:(23S-rRNA-8-methyladenine2503 Apocarotenoids Aromatic-glucosinolates CPD0-2368 CPD-18669 CPD-21764 DIPHTHAMIDE Man7GlcNAc2-protein-A123B2 Microcins R-NORCOCLAURINE S-NORCOCLAURINE);PLANTCYC:(S-NORCOCLAURINE);CHEBI:(27751 58482 18418 17729 58253);KEGG:(C06346 C06347 C06160);DSSTox:(DTXSID00331543 DTXSID10911673 DTXSID70973974 DTXSID90331552);LOTUS:(Q5754240 Q27103301 Q27102564);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WZRCQWQRFZITDX-UHFFFAOYSA-N) 138369436030 272.128 235 3.918 731120045731544002 731117592663426450 1230 +1 1 0.608 0.535 -40.083 0.998 0.333 59.491 C30H24O12 [M - H2O + H]+ C30H23O11+ NSEWTSAADLNHNH InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2 5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O 2.400 154828439;101165393;101181684;101376376;101488387;9872976;9877144;9938091;76955682;5089889;15983788;5281710;51012817;51027877;134715108;124143697;124164735;101693861;162897461;162897462;162897463;6325839;145709287;89909462;10415767;165366513;71511193;44566944;138857802;13556387;13556388;59904192;124025;122400215;122400216;71012040;71122402;44460468 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037655 HMDB0037656 HMDB0037657 HMDB0038716 HMDB0303616);BloodExposome:(5089889 134715108 124025);SUPERNATURAL:(SN0253845);MESH:(124025 5089889 5281710 6325839 9872976 44460468 89909462 134715108 138857802 145709287);FooDB:(FDB016777 FDB016779 FDB016780 FDB018124);PUBCHEM:(154828439 101165393 101181684 101376376 101488387 9872976 9877144 9938091 76955682 5089889 15983788 5281710 51012817 51027877 134715108 124143697 124164735 101693861 162897461 162897462 162897463 6325839 145709287 89909462 10415767 165366513 71511193 44566944 138857802 13556387 13556388 59904192 124025 122400215 122400216 71012040 71122402 44460468);GNPS:(CCMSLIB00003137008);COCONUT:(CNP0165094);CHEBI:(28472 191829 169780 191732);KEGG:(C10237);DSSTox:(DTXSID001100970 DTXSID00904175 DTXSID801100974);LOTUS:(Q105184979 Q105184986 Q105184980 Q105184987 Q105184981 Q105184984 Q105184988 Q105184985 Q7247550);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NSEWTSAADLNHNH-UHFFFAOYSA-N) 138301935998 559.124 235 3.918 731121132312136792 731117592701175190 1231 +1 1 0.144 0.144 -624.820 1.000 0.998 155.172 C26H25N3O11 [M + Na]+ C26H25N3NaO11+ CKHHBUIVEJYAJF InChI=1S/C26H25N3O11/c27-14(3-12-7-18(32)23(37)19(33)8-12)25(39)29-15(4-13-9-20(34)24(38)21(35)10-13)26(40)28-2-1-11-5-16(30)22(36)17(31)6-11/h1-2,4-10,14,30-38H,3,27H2,(H,28,40)(H,29,39) 2-[2-amino-3-(3,4,5-trihydroxyphenyl)propanamido]-3-(3,4,5-trihydroxyphenyl)-N-[2-(3,4,5-trihydroxyphenyl)ethenyl]prop-2-enamide C1=C(C=C(C(=C1O)O)O)CC(C(=O)NC(=CC2=CC(=C(C(=C2)O)O)O)C(=O)NC=CC3=CC(=C(C(=C3)O)O)O)N 0.900 102579505;74051445;163032358;23425233 COCONUT:(CNP0311302);SUPERNATURAL:(SN0048046);PUBCHEM:(102579505 74051445 163032358 23425233);LOTUS:(Q27279131) 271581186 578.140 235 3.918 731120325671976652 731117592751506842 1232 +1 1 0.023 0.023 -173.677 0.961 0.891 90.175 C19H14N4O4 [M + H]+ C19H15N4O4+ ZZEWYWRPNUAFIZ InChI=1S/C19H14N4O4/c24-18(21-13-6-5-11-20-12-13)14-7-1-3-9-16(14)22-19(25)15-8-2-4-10-17(15)23(26)27/h1-12H,(H,21,24)(H,22,25) 2-[(2-nitrobenzoyl)amino]-N-pyridin-3-ylbenzamide C1=CC=C(C(=C1)C(=O)NC2=CN=CC=C2)NC(=O)C3=CC=CC=C3[N+](=O)[O-] 2.900 30335236 PUBCHEM:(30335236) 2 363.109 235 3.919 731120059933457402 731117592789255582 1233 +1 1 0.663 0.748 -25.532 1.000 0.999 175.491 C30H24O12 [M + H]+ C30H25O12+ NSEWTSAADLNHNH InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2 5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O 2.400 154828439;101165393;101181684;101376376;101488387;9872976;9877144;9938091;76955682;5089889;15983788;5281710;51012817;51027877;134715108;124143697;124164735;101693861;162897461;162897462;162897463;6325839;145709287;89909462;10415767;165366513;71511193;44566944;138857802;13556387;13556388;59904192;124025;122400215;122400216;71012040;71122402;44460468 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037655 HMDB0037656 HMDB0037657 HMDB0038716 HMDB0303616);BloodExposome:(5089889 134715108 124025);SUPERNATURAL:(SN0253845);MESH:(124025 5089889 5281710 6325839 9872976 44460468 89909462 134715108 138857802 145709287);FooDB:(FDB016777 FDB016779 FDB016780 FDB018124);PUBCHEM:(154828439 101165393 101181684 101376376 101488387 9872976 9877144 9938091 76955682 5089889 15983788 5281710 51012817 51027877 134715108 124143697 124164735 101693861 162897461 162897462 162897463 6325839 145709287 89909462 10415767 165366513 71511193 44566944 138857802 13556387 13556388 59904192 124025 122400215 122400216 71012040 71122402 44460468);GNPS:(CCMSLIB00003137008);COCONUT:(CNP0165094);CHEBI:(28472 191829 169780 191732);KEGG:(C10237);DSSTox:(DTXSID001100970 DTXSID00904175 DTXSID801100974);LOTUS:(Q105184979 Q105184986 Q105184980 Q105184987 Q105184981 Q105184984 Q105184988 Q105184985 Q7247550);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NSEWTSAADLNHNH-UHFFFAOYSA-N) 138301935998 577.135 235 3.919 731121146010733687 731117592835392930 1234 +1 1 0.594 0.594 -60.870 0.999 0.493 92.848 C30H22O12 [M + H3N + H]+ C30H26NO12+ BDMACDVLTOBWFC InChI=1S/C30H22O12/c31-13-7-20(37)24-22(8-13)40-28(12-2-4-16(33)19(36)6-12)30(24)25-23(41-29(30)39)10-17(34)14-9-21(38)26(42-27(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26,28,31-38H,9H2 Vitisinol C1C(C(OC2=C1C(=CC3=C2C4(C(OC5=CC(=CC(=C54)O)O)C6=CC(=C(C=C6)O)O)C(=O)O3)O)C7=CC(=C(C=C7)O)O)O 2.600 95224825;101383242;101491827;5315268;162970061;162970062;162970063;100573183;56776383;98051718 COCONUT:(CNP0241562);SUPERNATURAL:(SN0022576);MESH:(95224825);PUBCHEM:(95224825 101383242 101491827 5315268 162970061 162970062 162970063 100573183 56776383 98051718);LOTUS:(Q104924413 Q104924411 Q104924403 Q104924409);GNPS:(CCMSLIB00000847235 CCMSLIB00000847037);PUBMED:(null);KNAPSACK:(BDMACDVLTOBWFC-UHFFFAOYSA-N) 271585366 592.146 235 3.921 731120638680302435 731117592877335974 1235 +1 1 0.234 0.234 -176.754 1.000 0.965 97.561 C12H22O8 [M + H]+ C12H23O8+ OVNFSNIMZQLEGY InChI=1S/C12H22O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-17H,2-4H2,1H3 2-[(6-hydroxy-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CC1C(CCC(O1)O)OC2C(C(C(C(O2)CO)O)O)O -1.700 162962138;162962139 COCONUT:(CNP0233295);SUPERNATURAL:(SN0276344);PUBCHEM:(162962138 162962139);LOTUS:(Q105200864) 271581186 295.140 236 3.925 731120137947511992 731117592915084714 1236 +1 1 0.054 0.054 -241.369 1.000 0.897 72.248 C18H35NO8 [M + H]+ C18H36NO8+ ULFDDCMLZXCULT InChI=1S/C18H35NO8/c1-3-4-5-6-7-24-18-17(14(19)16(23)12(9-20)26-18)27-13-8-11(21)15(22)10(2)25-13/h10-18,20-23H,3-9,19H2,1-2H3 (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-2-hexoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-methyloxane-3,4-diol CCCCCCOC1C(C(C(C(O1)CO)O)N)OC2CC(C(C(O2)C)O)O -0.100 23722945 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23722945) 16777218 394.244 236 3.926 731120047803530200 731117592952833454 1237 +1 1 0.311 0.311 -160.752 1.000 0.232 89.960 C12H22O8 [M + H3N + H]+ C12H26NO8+ OVNFSNIMZQLEGY InChI=1S/C12H22O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-17H,2-4H2,1H3 2-[(6-hydroxy-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CC1C(CCC(O1)O)OC2C(C(C(C(O2)CO)O)O)O -1.700 162962138;162962139 COCONUT:(CNP0233295);SUPERNATURAL:(SN0276344);PUBCHEM:(162962138 162962139);LOTUS:(Q105200864) 271581186 312.166 236 3.927 731120139931417799 731117592990582194 1238 +1 1 0.070 0.070 -278.369 0.999 0.322 35.066 C14H22N6O6 [M + H]+ C14H23N6O6+ AFPXBRWHIFJQTL InChI=1S/C14H22N6O6/c1-25-4-8-10(23)11(24)14(26-8)20-6-17-9-12(15-5-16-13(9)20)19-18-2-7(22)3-21/h5-8,10-11,14,18,21-24H,2-4H2,1H3,(H,15,16,19) (2R,3R,4S,5R)-2-[6-[2-(2,3-dihydroxypropyl)hydrazinyl]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol COCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)NNCC(CO)O)O)O -2.012 22986942;69855800 PUBCHEM:(22986942 69855800) 2 371.168 236 3.927 731120640592905087 731117593028330934 1239 +1 1 0.125 0.125 -379.930 1.000 1.000 58.192 C27H47NO17 [M + H]+ C27H48NO17+ CPMYFTJIJXKVBV InChI=1S/C27H47NO17/c1-11-21(40-12(2)31)23(45-26-19(36)18(35)16(33)14(9-29)43-26)24(41-13(3)32)27(39-11)44-22-17(34)15(10-30)42-25(20(22)37)38-8-6-4-5-7-28/h11,14-27,29-30,33-37H,4-10,28H2,1-3H3 5-aminopentyl beta-D-glucopyranosyl-(1->3)-2,4-di-O-acetyl-6-deoxy-alpha-L-talopyranosyl-(1->3)-beta-D-glucopyranoside CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCCCCN)CO)O)OC(=O)C)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C -3.500 129626722 CHEBI:(138184);PUBCHEM:(129626722) 34 658.293 236 3.927 731120649405137857 731117593070273978 1240 +1 1 0.138 0.138 -178.256 1.000 1.000 73.968 C14H15NO3 [M + H]+ C14H16NO3+ SXFYVDPKNPGHKJ InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2 (E)-3-(1,3-Benzodioxol-5-Yl)-1-Pyrrolidin-1-Ylprop-2-En-1-One C1CCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.377 694733;694735 COCONUT:(CNP0322667);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0357767);PUBCHEM:(694733 694735);LOTUS:(Q105263096 Q105263095);PUBMED:(null) 338690114 246.113 236 3.929 731120050286558180 731117593108022718 1241 +1 1 0.016 0.021 -378.492 1.000 1.000 48.818 C15H29N5O4 [M + H]+ C15H30N5O4+ WPWDBLMRBOKSQG InChI=1S/C15H29N5O4/c1-9(8-21)18-15(24)12(6-4-5-7-16)20-14(23)11(3)19-13(22)10(2)17/h8-12H,4-7,16-17H2,1-3H3,(H,18,24)(H,19,22)(H,20,23) H-Ala-Ala-Lys-Ala-al CC(C=O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)N -1.800 165416279 PUBCHEMANNOTATIONBIO;PUBCHEM:(165416279) 16777218 344.228 236 3.930 731120653490389987 731117593145771458 1242 +1 1 0.051 0.051 -562.699 0.736 0.727 90.308 C26H32F3N3O5S [M + H]+ C26H33F3N3O5S+ LTKMQPAAUJNDJU InChI=1S/C26H32F3N3O5S/c1-5-6-19-7-12-24-22(13-19)37-23(17(2)14-32(18(3)16-33)38(24,35)36)15-31(4)25(34)30-21-10-8-20(9-11-21)26(27,28)29/h5-13,17-18,23,33H,14-16H2,1-4H3,(H,30,34) 1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-prop-1-enyl-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea CC=CC1=CC2=C(C=C1)S(=O)(=O)N(CC(C(O2)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)C)C(C)CO 4.200 139032712;54621856;54621857;54621858;54621859;54621860;54621861;54621862;54621863 CHEBI:(129744);PUBCHEM:(139032712 54621856 54621857 54621858 54621859 54621860 54621861 54621862 54621863) 34 556.207 236 3.933 731120064207453200 731117593183520198 1243 +1 1 0.974 0.974 -32.494 1.000 0.949 89.794 C18H24O12 [M + H]+ C18H25O12+ WCVUIHQUPRXYKT InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21) Licoagroside B CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O -2.400 22297602;38356993;162961498;162961499;162961500;637142;73880679 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0232682);HMDB:(HMDB0036523);CHEBI:(142266);SUPERNATURAL:(SN0406876);FooDB:(FDB015423);PUBCHEM:(22297602 38356993 162961498 162961499 162961500 637142 73880679);DSSTox:(DTXSID501112572);LOTUS:(Q105302125 Q104400576 Q105302127 Q105302123 Q105302124);GNPS:(CCMSLIB00000853376);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WCVUIHQUPRXYKT-UHFFFAOYSA-N) 138297741434 433.135 236 3.935 731120654769652730 731117593225463242 1244 +1 1 0.644 0.644 -94.018 1.000 1.000 58.670 C13H15NO5 [M + H]+ C13H16NO5+ SISUPOZBRIEIDM InChI=1S/C13H15NO5/c1-8(15)12(13(18)19)14-11(17)7-4-9-2-5-10(16)6-3-9/h2-8,12,15-16H,1H3,(H,14,17)(H,18,19) p-Coumaroylthreonine CC(C(C(=O)O)NC(=O)C=CC1=CC=C(C=C1)O)O 0.600 67075843;129825864;43353608;44540877 PUBCHEM:(67075843 129825864 43353608 44540877) 2 266.103 236 3.939 731120066187164699 731117593263211982 1245 +1 1 0.976 0.976 -40.874 1.000 1.000 74.863 C18H24O12 [M + Na]+ C18H24NaO12+ WCVUIHQUPRXYKT InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21) Licoagroside B CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O -2.400 22297602;38356993;162961498;162961499;162961500;637142;73880679 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0232682);HMDB:(HMDB0036523);CHEBI:(142266);SUPERNATURAL:(SN0406876);FooDB:(FDB015423);PUBCHEM:(22297602 38356993 162961498 162961499 162961500 637142 73880679);DSSTox:(DTXSID501112572);LOTUS:(Q105302125 Q104400576 Q105302127 Q105302123 Q105302124);GNPS:(CCMSLIB00000853376);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WCVUIHQUPRXYKT-UHFFFAOYSA-N) 138297741434 455.117 236 3.941 731120071513930801 731117593300960722 1246 +1 1 0.745 0.919 -41.442 1.000 1.000 82.025 C20H25NO4 [M + H]+ C20H26NO4+ MPYHGNAJOKCMAQ InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3 Tritopin CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC 3.300 6947028;6947029;25201876;821396;24180174;92732;442304 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030211);SUPERNATURAL:(SN0232221);FooDB:(FDB002030);PUBCHEM:(6947028 6947029 25201876 821396 24180174 92732 442304);COCONUT:(CNP0353044);NORMAN:(NS00041023 NS00094131);METACYC:(CPD-15937 CPD-8924);PLANTCYC:(CPD-8924 CPD-15937);CHEBI:(76102 76105 75999 76106 76101 76103 76001);KEGG:(C20712 C17592 C09555);DSSTox:(DTXSID00871570 DTXSID101031318 DTXSID10356308);LOTUS:(Q27145751 Q27893877 Q27145755);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(MPYHGNAJOKCMAQ-UHFFFAOYSA-N) 138298132858 344.186 237 3.943 731122604361850163 731117593342903766 1247 +1 1 0.323 0.323 -257.639 1.000 0.404 96.485 C20H29NO12 [M + H]+ C20H30NO12+ OCQMNDCGKQJTNY InChI=1S/C20H29NO12/c21-18(29)17(8-4-2-1-3-5-8)33-20-16(28)14(26)12(24)10(32-20)7-30-19-15(27)13(25)11(23)9(6-22)31-19/h1-5,9-17,19-20,22-28H,6-7H2,(H2,21,29) 2-phenyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}acetamide C1=CC=C(C=C1)C(C(=O)N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -3.600 53463159;3037437;90664212;11248520;181802 COCONUT:(CNP0324197);CHEBI:(181506);SUPERNATURAL:(SN0261800);PUBCHEM:(53463159 3037437 90664212 11248520 181802);DSSTox:(DTXSID90985094);GNPS:(CCMSLIB00000855576 CCMSLIB00000849854);PUBMED:(null) 137442103394 476.177 237 3.944 731120663913235524 731117593384846810 1248 +1 1 0.683 0.683 -154.508 1.000 1.000 152.517 C13H17NO3 [M + H]+ C13H18NO3+ PNFBXEKHLUDPIM InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3 Lophophorine CC1C2=C3C(=C(C=C2CCN1C)OC)OCO3 2.000 28654;442315 COCONUT:(CNP0128782);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(6536);SUPERNATURAL:(SN0290030);KEGG:(C09573);MESH:(442315);PUBCHEM:(28654 442315);DSSTox:(DTXSID70938780);LOTUS:(Q76100231);KNAPSACK:(PNFBXEKHLUDPIM-UHFFFAOYSA-N) 137777643830 236.129 237 3.948 731120268386172283 731117593422595550 1249 +1 1 0.037 0.037 -752.123 0.996 0.994 65.919 C27H29N5O8S [M + H]+ C27H30N5O8S+ DENAINJVSPVEOB InChI=1S/C27H29N5O8S/c1-15(33)29-22-24(39-18(4)36)23(38-17(3)35)21(14-37-16(2)34)40-26(22)41-27-31-30-25(19-10-12-28-13-11-19)32(27)20-8-6-5-7-9-20/h5-13,21-24,26H,14H2,1-4H3,(H,29,33) [3,4-bis(acetyloxy)-5-acetamido-6-{[4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1SC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4)COC(=O)C)OC(=O)C)OC(=O)C 1.600 16409375;125377918;71949839 COCONUT:(CNP0393740);SUPERNATURAL:(SN0063674);PUBCHEM:(16409375 125377918 71949839) 3145730 584.181 237 3.949 731120078929460284 731117593464538594 1250 +1 1 0.993 0.993 -108.627 1.000 0.929 60.877 C15H22N2O3 [M + H]+ C15H23N2O3+ WNIFWVAIYDYDNJ InChI=1S/C15H22N2O3/c1-20-14-11-12(5-7-13(14)18)6-8-15(19)17-10-4-2-3-9-16/h5-8,11,18H,2-4,9-10,16H2,1H3,(H,17,19) Feruloylcadaverine COC1=C(C=CC(=C1)C=CC(=O)NCCCCCN)O 1.503 44420470 CHEBI:(191189);PUBCHEM:(44420470) 34 279.171 237 3.949 731120665528042574 731117593502287334 1251 +1 1 0.170 0.170 -192.845 1.000 1.000 51.353 C20H23NO5 [M + H]+ C20H24NO5+ AGIAQPIYGHUVMY InChI=1S/C20H23NO5/c1-21(23)8-7-12-10-15(25-3)20(26-4)18-16(12)13(21)9-11-5-6-14(24-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 Isocorydine N-oxide C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)[O-] 2.500 76960010;71587071;13895181 SUPERNATURAL:(SN0004884);PUBCHEM:(76960010 71587071 13895181);DSSTox:(DTXSID30180066);LOTUS:(Q104911775 Q27258862 Q110080587) 137708437506 358.165 237 3.950 731120081454431304 731117593548424682 1252 +1 1 0.403 0.403 -50.359 0.953 0.763 15.846 C16H28O10 [M + Na]+ C16H28NaO10+ IBDIFTBEAJHIPD InChI=1S/C16H28O10/c1-8(2)3-4-23-14-12(20)11(19)10(18)9(26-14)5-24-15-13(21)16(22,6-17)7-25-15/h3,9-15,17-22H,4-7H2,1-2H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-methylbut-2-en-1-yl)oxy]oxane-3,4,5-triol CC(=CCOC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)C -2.300 85267297;10786012 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0133103);HMDB:(HMDB0031956);TeroMol:(TKC018797);CHEBI:(168205);SUPERNATURAL:(SN0140936);PUBCHEM:(85267297 10786012);DSSTox:(DTXSID301165670);LOTUS:(Q105036442 Q105036441);PUBCHEMANNOTATIONDRUG:(null) 137769254954 403.158 237 3.952 731120084004568147 731117593590367726 1253 +1 1 0.164 0.164 -138.193 0.584 0.378 95.888 C16H13NO3 [M + H3N + H]+ C16H17N2O3+ MVCLSAMNMAWXFQ InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19) Indole-3-14C-2-carboxylic acid, 5-(benzyloxy)- C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC(=C3)C(=O)O 3.081 25272517;165349036;81146 NORMAN:(NS00046696);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(25272517 165349036 81146);DSSTox:(DTXSID20216621 DTXSID701248416);PUBMED:(null) 137506324546 285.124 237 3.953 731120945107765625 731117593632310770 1254 +1 1 0.020 0.020 -152.704 1.000 1.000 139.286 C16H16N2O4 [M + H]+ C16H17N2O4+ KQVXRKRRCLZZKX InChI=1S/C16H16N2O4/c19-13-1-3-15(21)11(7-13)9-17-5-6-18-10-12-8-14(20)2-4-16(12)22/h1-4,7-10,19-22H,5-6H2 N,N'-Bis(5-hydroxysalicylidene)ethylenediamine C1=CC(=C(C=C1O)C=NCCN=CC2=C(C=CC(=C2)O)O)O 1.300 51387009;2734276 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(51387009 2734276) 67108866 301.119 237 3.954 731121208531029497 731117593674253814 1255 +1 1 0.194 0.194 -193.476 0.944 0.822 74.778 C21H35NO10 [M + H]+ C21H36NO10+ NITGBJFPNHLOFY InChI=1S/C21H35NO10/c1-6-7-26-18-12(14(25)13(24)11(9-23)28-18)22-8-10-15-16(30-20(2,3)29-15)17-19(27-10)32-21(4,5)31-17/h6,10-19,22-25H,1,7-9H2,2-5H3 (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]oxane-3,4-diol CC1(OC2C(OC3C(C2O1)OC(O3)(C)C)CNC4C(C(C(OC4OCC=C)CO)O)O)C -0.700 16114974 PUBCHEM:(16114974) 2 462.234 237 3.954 731121212565949956 731117593716196858 1256 +1 1 0.434 0.434 -135.542 1.000 1.000 180.689 C18H21NO3 [M + H]+ C18H22NO3+ UQJMJEDDWJFTBX InChI=1S/C18H21NO3/c1-21-15-11-13-8-9-19-14(10-12-6-4-3-5-7-12)16(13)17(20)18(15)22-2/h3-7,11,14,19-20H,8-10H2,1-2H3 1-Benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol COC1=C(C(=C2C(NCCC2=C1)CC3=CC=CC=C3)O)OC 2.900 57112371 PUBCHEM:(57112371) 2 300.160 237 3.955 731120230029262136 731117593753945598 1257 +1 1 0.064 0.064 -251.305 1.000 0.428 119.920 C20H33NO13 [M + H]+ C20H34NO13+ BQUDPJQDCONIAM InChI=1S/C20H33NO13/c22-3-6-1-8(13(27)16(30)11(6)25)21-9-2-7(4-23)12(26)19(14(9)28)34-20-18(32)17(31)15(29)10(5-24)33-20/h1-2,8-32H,3-5H2 (2S,3R,4S,5S,6R)-2-[(1S,2R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol C1=C(C(C(C(C1NC2C=C(C(C(C2O)OC3C(C(C(C(O3)CO)O)O)O)O)CO)O)O)O)CO -6.600 122706040 METACYC:(CPD-18792);PUBCHEM:(122706040);PUBMED:(null) 2114 496.203 237 3.955 731121151937285289 731117593795888642 1258 +1 1 0.126 0.126 -183.840 0.999 0.988 37.371 C16H13NO4 [M + H]+ C16H14NO4+ INBHLTYBRKASIZ InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21) Dianthramide P C1=CC=C(C(=C1)C(=O)O)NC(=O)C=CC2=CC=C(C=C2)O 2.465 15607909;154065280;6443019;149149920;185757 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0107325);HMDB:(HMDB0029282 HMDB0038943);PUBCHEMANNOTATIONSAFETYANDTOXIC;CHEBI:(174706 174705);SUPERNATURAL:(SN0149983);FooDB:(FDB018419);PUBCHEM:(15607909 154065280 6443019 149149920 185757);DSSTox:(DTXSID001179579 DTXSID401316674);LOTUS:(Q105116066 Q76386900);PUBCHEMANNOTATIONDRUG;PUBMED 138364846186 284.092 237 3.955 731120235012095299 731117593837831686 1259 +1 1 0.234 0.234 -140.254 1.000 1.000 291.754 C15H22O5 [M + H]+ C15H23O5+ BLUAFEHZUWYNDE InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3 Qinghosu CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C 2.800 95241550;95241553;101122418;101334102;124529304;124744765;124744766;124744767;161765297;161765302;157389098;162466807;9795754;9838675;6540821;6604424;6604614;157820064;87047378;76973565;5320405;5458876;135015786;134848015;134971778;23757058;137704955;58444242;137117746;102244786;162641895;144775102;162945834;162945835;162945836;162945837;162945838;162945839;162945840;20105830;97032071;97182159;146157641;146164563;145674524;145784172;16639405;16757886;89891540;140563973;140568111;100977866;126968694;92131722;92346530;91746672;133121282;641602;45600866;821423;45783067;60011461;60044064;60044065;60044074;73265315;129010000;129010347;12814855;12814859;12814862;12814863;129374277;89215990;89278499;141787710;89381412;93472711;131708909;132130912;13892921;13892923;11346581;139025658;98045259;98045260;98045262;98045263;98047509;98051079;98051080;98051081;98051082;98092544;98145161;98145162;98182012;98182014;98343198;88556342;10684460;10779500;10891310;59814657;2240;68827;452191;117646884;117968976;117969396;133562489;133687566;11836791;49796325;90365418;44202131;44266427;44279280;44284669;73707483;44328170;44333350;44371507;44377334;44384236;138059745;44425775;143933120;132575069;24867543 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242246);TeroMol:(TKC100990 TKC087649 TKC087103 TKC151307 TKC149386 TKC151316 TKC151321 TKC151314 TKC149384 TKC149447 TKC151313 TKC151310 TKC149430 TKC151308 TKC149414 TKC039868 TKC149453 TKC087104 TKC087108 TKC149431 TKC087116 TKC151317 TKC151312 TKC151318 TKC149423 TKC151311 TKC149405 TKC100989 TKC087118 TKC151315 TKC149448 TKC149424 TKC149452);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(68827 452191 20105830 9838675 6540821 129010000 5458876 137704955 23757058 2240 91746672);LIPIDMAPS:(LMPR0103190003);SUPERNATURAL:(SN0029029);MESH:(2240 68827 452191 5458876 20105830);PUBCHEM:(95241550 95241553 101122418 101334102 124529304 124744765 124744766 124744767 161765297 161765302 157389098 162466807 9795754 9838675 6540821 6604424 6604614 157820064 87047378 76973565 5320405 5458876 135015786 134848015 134971778 23757058 137704955 58444242 137117746 102244786 162641895 144775102 162945834 162945835 162945836 162945837 162945838 162945839 162945840 20105830 97032071 97182159 146157641 146164563 145674524 145784172 16639405 16757886 89891540 140563973 140568111 100977866 126968694 92131722 92346530 91746672 133121282 641602 45600866 821423 45783067 60011461 60044064 60044065 60044074 73265315 129010000 129010347 12814855 12814859 12814862 12814863 129374277 89215990 89278499 141787710 89381412 93472711 131708909 132130912 13892921 13892923 11346581 139025658 98045259 98045260 98045262 98045263 98047509 98051079 98051080 98051081 98051082 98092544 98145161 98145162 98182012 98182014 98343198 88556342 10684460 10779500 10891310 59814657 2240 68827 452191 117646884 117968976 117969396 133562489 133687566 11836791 49796325 90365418 44202131 44266427 44279280 44284669 73707483 44328170 44333350 44371507 44377334 44384236 138059745 44425775 143933120 132575069 24867543);GNPS:(CCMSLIB00000078082);COCONUT:(CNP0216348);NORMAN:(NS00010623 NS00077502);METACYC:(CPD-7561);PLANTCYC:(CPD-7561);CHEBI:(181471 182445 94623 223316 182769);KEGG:(C09538);DSSTox:(DTXSID201045126 DTXSID2040652 DTXSID20860789 DTXSID501045125 DTXSID70356309 DTXSID901045127 DTXSID90444833);LOTUS:(Q104246822 Q115966786 Q82135574 Q104938169 Q426921);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BLUAFEHZUWYNDE-UHFFFAOYSA-N) 139988441470 283.155 237 3.956 731120284219670007 731117593875580426 1260 +1 1 0.367 0.367 -309.224 0.951 0.930 62.901 C20H31N3O9 [M + H]+ C20H32N3O9+ JGUUBVLDHSYPFQ InChI=1S/C20H31N3O9/c1-4-27-15-30-12-7-9-21-18(24)22(10-8-13-31-16-28-5-2)20(26)23(19(21)25)11-14-32-17-29-6-3/h4-6H,1-3,7-17H2 1-[2-(Ethenoxymethoxy)ethyl]-3,5-bis[3-(ethenoxymethoxy)propyl]-1,3,5-triazinane-2,4,6-trione C=COCOCCCN1C(=O)N(C(=O)N(C1=O)CCOCOC=C)CCCOCOC=C 1.700 59875942 PUBCHEM:(59875942) 2 458.214 237 3.956 731120238371732814 731117593917523470 1261 +1 1 0.127 0.127 -157.558 0.977 0.050 101.259 C16H13NO3 [M + H]+ C16H14NO3+ MVCLSAMNMAWXFQ InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19) Indole-3-14C-2-carboxylic acid, 5-(benzyloxy)- C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC(=C3)C(=O)O 3.081 25272517;165349036;81146 NORMAN:(NS00046696);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(25272517 165349036 81146);DSSTox:(DTXSID20216621 DTXSID701248416);PUBMED:(null) 137506324546 268.097 237 3.957 731120275248053673 731117593963660818 1262 +1 1 0.101 0.101 -146.977 1.000 0.996 122.161 C11H10N2O3 [M + H]+ C11H11N2O3+ SHXYPJFZIKPPHZ InChI=1S/C11H10N2O3/c1-7(14)8(6-12)11(16)13-9-4-2-3-5-10(9)15/h2-5,14-15H,1H3,(H,13,16) (E)-2-cyano-3-hydroxy-N-(2-hydroxyphenyl)but-2-enamide CC(=C(C#N)C(=O)NC1=CC=CC=C1O)O 2.000 86344636 PUBCHEM:(86344636) 2 219.077 237 3.957 731120143756623062 731117594001409558 1263 +1 1 0.587 0.587 -69.540 0.747 0.148 194.579 C16H28O10 [M + H3N + H]+ C16H32NO10+ IBDIFTBEAJHIPD InChI=1S/C16H28O10/c1-8(2)3-4-23-14-12(20)11(19)10(18)9(26-14)5-24-15-13(21)16(22,6-17)7-25-15/h3,9-15,17-22H,4-7H2,1-2H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-methylbut-2-en-1-yl)oxy]oxane-3,4,5-triol CC(=CCOC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)C -2.300 85267297;10786012 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0133103);HMDB:(HMDB0031956);TeroMol:(TKC018797);CHEBI:(168205);SUPERNATURAL:(SN0140936);PUBCHEM:(85267297 10786012);DSSTox:(DTXSID301165670);LOTUS:(Q105036442 Q105036441);PUBCHEMANNOTATIONDRUG:(null) 137769254954 398.203 237 3.957 731120151079877871 731117594051741210 1264 +1 1 0.090 0.090 -201.243 0.996 0.958 44.110 C19H17N3O6 [M + H]+ C19H18N3O6+ AUAFQCBZNFQZFN InChI=1S/C19H17N3O6/c1-11(23)20-13-3-2-4-14(8-13)21-17(24)10-28-19(26)12-5-6-16-15(7-12)22-18(25)9-27-16/h2-8H,9-10H2,1H3,(H,20,23)(H,21,24)(H,22,25) [2-(3-acetamidoanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-6-carboxylate CC(=O)NC1=CC(=CC=C1)NC(=O)COC(=O)C2=CC3=C(C=C2)OCC(=O)N3 0.800 138041946 PUBCHEM:(138041946) 2 384.120 237 3.958 731120159791447296 731117594093684254 1265 +1 1 0.602 0.698 -57.338 1.000 1.000 100.386 C27H30O16 [M + H]+ C27H31O16+ QWAZWXOCSOFIPS InChI=1S/C27H30O16/c28-6-15-20(35)23(38)26(43-27-24(39)22(37)19(34)16(7-29)42-27)25(41-15)18-12(33)5-14-17(21(18)36)11(32)4-13(40-14)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2 Meloside L C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O -1.700 21721999;9986192;163002272;13846903;44257934;44257936 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0276160);HMDB:(HMDB0029478);CHEBI:(131779);LIPIDMAPS:(LMPK12110497 LMPK12110499);SUPERNATURAL:(SN0316743);FooDB:(FDB000602);PUBCHEM:(21721999 9986192 163002272 13846903 44257934 44257936);DSSTox:(DTXSID901310776);LOTUS:(Q105229060 Q105229059);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(QWAZWXOCSOFIPS-UHFFFAOYSA-N) 140445220922 611.162 238 3.961 731120179555007755 731117594131432994 1266 +1 1 0.693 0.817 -11.498 1.000 1.000 117.021 C21H20O11 [M + H]+ C21H21O11+ PLAPMLGJVGLZOV InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2 Lutexin C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O -0.200 38348067;5281675;5320307;5382105;154497137;134758340;23757180;162951153;162951154;162951155;162951156;155111864;92244163;92244164;92244165;92244166;25202593;90658326;26183518;12004585;12313763;133554336;133602824;122173253;11968814;44257907;44257946 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030614);BloodExposome:(5281675 5382105);LIPIDMAPS:(LMPK12110470 LMPK12110509);SUPERNATURAL:(SN0288277);MESH:(5281675 5382105 44257907);FooDB:(FDB002510);PUBCHEM:(38348067 5281675 5320307 5382105 154497137 134758340 23757180 162951153 162951154 162951155 162951156 155111864 92244163 92244164 92244165 92244166 25202593 90658326 26183518 12004585 12313763 133554336 133602824 122173253 11968814 44257907 44257946);GNPS:(CCMSLIB00000848950 CCMSLIB00000845222 CCMSLIB00000081771 CCMSLIB00000845224 CCMSLIB00000081770);COCONUT:(CNP0221949);NORMAN:(NS00014643 NS00096989);METACYC:(CPD-15083);PLANTCYC:(CPD-15083);CHEBI:(7781 139456);KEGG:(C10114);DSSTox:(DTXSID201137575 DTXSID60182790);LOTUS:(Q104194955 Q105210787 Q105210789 Q105210786 Q421676 Q105210785);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(PLAPMLGJVGLZOV-UHFFFAOYSA-N) 140449814910 449.109 238 3.961 731120245392997722 731117594169181734 1267 +1 1 0.814 0.814 -115.058 1.000 1.000 44.399 C32H38O19 [M + Na]+ C32H38NaO19+ ZVOOOCBXDALWJF InChI=1S/C32H38O19/c33-7-18-22(37)24(39)26(41)29(50-18)48-14-5-16-20(17(6-14)49-30-27(42)25(40)23(38)19(8-34)51-30)21(36)15(9-45-16)12-1-3-13(4-2-12)47-31-28(43)32(44,10-35)11-46-31/h1-6,9,18-19,22-31,33-35,37-44H,7-8,10-11H2 3-[4-(D-Apio-alpha-D-furanosyloxy)phenyl]-5,7-bis(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one C1C(C(C(O1)OC2=CC=C(C=C2)C3=COC4=C(C3=O)C(=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)(CO)O -2.900 101483156 PUBCHEM:(101483156) 2 749.191 238 3.961 731121180034927890 731117594206930474 1268 +1 1 0.818 0.936 -13.327 1.000 1.000 185.528 C27H30O15 [M + H]+ C27H31O15+ FIAAVMJLAGNUKW InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2 Violantin C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O -2.300 95223013;95223015;95223017;95223018;124871068;124871069;124871070;162467883;5315476;154497665;134729580;22524632;69542256;162845814;162845815;162845816;162845817;162845818;162845819;162845820;162845821;162845822;162845823;162845824;162845825;162845826;162845827;162845828;162845829;162845830;162845831;89598106;3084407;99933040;129320472;13338921;13338922;13338924;133809;442664;44184146;44184308;44257674;44257678;44257679;24721277 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030708);BloodExposome:(3084407 442664);LIPIDMAPS:(LMPK12110218 LMPK12110222 LMPK12110223);SUPERNATURAL:(SN0086271);MESH:(133809 442664 3084407 129320472);FooDB:(FDB002630);PUBCHEM:(95223013 95223015 95223017 95223018 124871068 124871069 124871070 162467883 5315476 154497665 134729580 22524632 69542256 162845814 162845815 162845816 162845817 162845818 162845819 162845820 162845821 162845822 162845823 162845824 162845825 162845826 162845827 162845828 162845829 162845830 162845831 89598106 3084407 99933040 129320472 13338921 13338922 13338924 133809 442664 44184146 44184308 44257674 44257678 44257679 24721277);GNPS:(CCMSLIB00000847333 CCMSLIB00000847304 CCMSLIB00000845378 CCMSLIB00000847302 CCMSLIB00000077238);COCONUT:(CNP0106966);NORMAN:(NS00097670);METACYC:(CPD-20014);PLANTCYC:(CPD-20014);CHEBI:(69814);KEGG:(C10195);DSSTox:(DTXSID80904219);LOTUS:(Q104995543 Q104995546 Q104246935 Q104995548 Q72516285 Q115949854 Q104995560 Q104995547 Q104995561 Q104995550 Q104995544 Q104387517);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FIAAVMJLAGNUKW-UHFFFAOYSA-N) 140449814910 595.167 238 3.962 731120277940796874 731117594248873518 1269 +1 1 0.508 0.770 -72.117 1.000 1.000 78.573 C32H38O19 [M + H]+ C32H39O19+ XGYOBHDFARGUCG InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)13(37)9-46-31)29(48-17)20-16(49-32-28(45)25(42)22(39)18(8-34)50-32)6-15-19(24(20)41)12(36)5-14(47-15)10-1-3-11(35)4-2-10/h1-6,13,17-18,21-23,25-35,37-45H,7-9H2 Isovitexin 7-O-Glucoside 2''-O-Arabinoside C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)CO)O)O)O)O)O -3.100 101390441;74977497;162849783;162849784;146116241;44257774 COCONUT:(CNP0111794);LIPIDMAPS:(LMPK12110318);SUPERNATURAL:(SN0429904);PUBCHEM:(101390441 74977497 162849783 162849784 146116241 44257774);LOTUS:(Q105327926);KNAPSACK:(XGYOBHDFARGUCG-UHFFFAOYSA-N) 2419064850 727.209 238 3.963 731120296253128269 731117594286622258 1270 +1 1 0.087 0.087 -341.223 0.994 0.981 54.975 C19H29NO9 [M + H]+ C19H30NO9+ ANLAXYVKKILUOM InChI=1S/C19H29NO9/c1-20-5-4-9-10(11(20)7-21)6-12(26-2)18(27-3)17(9)29-19-16(25)15(24)14(23)13(8-22)28-19/h6,11,13-16,19,21-25H,4-5,7-8H2,1-3H3 2-(hydroxymethyl)-6-{[1-(hydroxymethyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl]oxy}oxane-3,4,5-triol CN1CCC2=C(C(=C(C=C2C1CO)OC)OC)OC3C(C(C(C(O3)CO)O)O)O -1.100 53462592;163053362;155507 COCONUT:(CNP0338131);SUPERNATURAL:(SN0010266);PUBCHEM:(53462592 163053362 155507);DSSTox:(DTXSID30990682);PUBMED:(null) 137442099266 416.193 238 3.965 731120299986058862 731117594362119734 1271 +1 1 0.178 0.178 -231.697 0.999 1.000 58.688 C21H30N2O11 [M + H]+ C21H31N2O11+ YJOFVTOGQRBHES InChI=1S/C21H30N2O11/c24-9-13-12(26)7-15(33-13)23-8-11(19(30)22-21(23)31)5-3-1-2-4-6-32-20-18(29)17(28)16(27)14(10-25)34-20/h8,12-18,20,24-29H,1-2,4,6-7,9-10H2,(H,22,30,31) 5-[6-(beta-D-Galactopyranosyloxy)-1-hexynyl]-2'-deoxyuridine C1C(C(OC1N2C=C(C(=O)NC2=O)C#CCCCCOC3C(C(C(C(O3)CO)O)O)O)CO)O -1.960 101334715 PUBCHEM:(101334715) 2 487.193 239 3.980 731120261134220645 731117594399868474 1273 +1 1 0.099 0.099 -415.323 1.000 0.970 58.769 C19H25NO8 [M + H]+ C19H26NO8+ GWMMTXPUFREJAY InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3 ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O 0.400 101630361;131751633 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0305605);HMDB:(HMDB0034873);CHEBI:(190835);SUPERNATURAL:(SN0117205);FooDB:(FDB013447);PUBCHEM:(101630361 131751633);DSSTox:(DTXSID401211606);PUBCHEMANNOTATIONDRUG:(null) 138029301802 396.166 239 3.980 731120269220838790 731117594437617214 1274 +1 1 0.976 0.976 -124.676 1.000 0.999 56.492 C15H20N2O6 [M + H]+ C15H21N2O6+ SLOQSNHEHSCLGS InChI=1S/C15H20N2O6/c1-7-3-9-10(4-8(7)2)17(15(23)14(22)16-9)5-11(19)13(21)12(20)6-18/h3-4,11-13,18-21H,5-6H2,1-2H3,(H,16,22) 6,7-dimethyl-1-(2,3,4,5-tetrahydroxypentyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione CC1=CC2=C(C=C1C)N(C(=O)C(=O)N2)CC(C(C(CO)O)O)O -1.200 162965040;162965041;605462;12997612 COCONUT:(CNP0236289);SUPERNATURAL:(SN0348874);PUBCHEM:(162965040 162965041 605462 12997612);DSSTox:(DTXSID901148775) 137442099202 325.140 239 3.981 731120273377394065 731117594475365954 1275 +1 1 0.038 0.035 -277.656 1.000 0.108 94.621 C19H31NO11 [M + H]+ C19H32NO11+ VKPUKCUTYAXWQE InChI=1S/C19H31NO11/c1-11(21)20-16-18(30-14(4)24)17(29-13(3)23)15(10-28-12(2)22)31-19(16)27-9-8-26-7-6-25-5/h15-19H,6-10H2,1-5H3,(H,20,21) [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-methoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCCOCCOC)COC(=O)C)OC(=O)C)OC(=O)C -1.200 68231143;57076738 PUBCHEM:(68231143 57076738) 2 450.198 239 3.983 731124999032622293 731117594517308998 1276 +1 1 0.045 0.045 -463.568 0.999 0.980 45.680 C31H41NO13 [M + H]+ C31H42NO13+ LORMDZVUCKGAGQ InChI=1S/C31H41NO13/c1-16(33)36-14-20-23(38-17(2)34)25(39-18(3)35)22(32-13-19-11-9-8-10-12-19)28(40-20)37-15-21-24-26(43-30(4,5)42-24)27-29(41-21)45-31(6,7)44-27/h8-13,20-29H,14-15H2,1-7H3 1-O,2-O:3-O,4-O-Diisopropylidene-6-O-[2-(benzylideneamino)-3-O,4-O,6-O-triacetyl-2-deoxy-alpha-D-glucopyranosyl]-alpha-D-galactopyranose CC(=O)OCC1C(C(C(C(O1)OCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)N=CC5=CC=CC=C5)OC(=O)C)OC(=O)C 1.500 102047994 PUBCHEM:(102047994) 2 636.266 239 3.985 731120280281218529 731117594555057738 1277 +1 1 0.083 0.083 -369.529 1.000 1.000 33.196 C19H27NO10 [M + H]+ C19H28NO10+ KACVHHBXBVTKMS InChI=1S/C19H27NO10/c1-8(2)5-13(22)28-11-6-10(9(3-4-20)14(23)15(11)24)29-19-18(27)17(26)16(25)12(7-21)30-19/h3,5,10-12,14-19,21,23-27H,6-7H2,1-2H3 4-(cyanomethylidene)-2,3-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl 3-methylbut-2-enoate CC(=CC(=O)OC1CC(C(=CC#N)C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O)C -2.300 163046998;101664405;10071288 COCONUT:(CNP0329406);SUPERNATURAL:(SN0180070);PUBCHEM:(163046998 101664405 10071288);LOTUS:(Q105137792) 271581186 430.172 239 3.989 731120281057164780 731117594592806478 1278 +1 1 0.142 0.142 -172.528 0.558 0.519 52.115 C17H17NO3 [M + H]+ C17H18NO3+ LHIOGZYOWFAWLL InChI=1S/C17H17NO3/c1-4-18-15-9-11(20-2)5-7-13(15)17(19)14-8-6-12(21-3)10-16(14)18/h5-10H,4H2,1-3H3 10-Ethyl-3,6-dimethoxyacridin-9-one CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1C=C(C=C3)OC 3.400 141488159 PUBCHEM:(141488159) 2 284.129 239 3.989 731120285087890946 731117594630555218 1279 +1 1 0.370 0.611 -127.588 1.000 1.000 122.606 C13H19NO2 [M + H]+ C13H20NO2+ LBXMQBTXOLBCCA InChI=1S/C13H19NO2/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12/h4-5,8,10,14H,3,6-7,9H2,1-2H3 CCCNC(C)CC1=CC2=C(C=C1)OCO2 3.130 92034713;92454417;559375 NORMAN:(NS00003844);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(559375);SUPERNATURAL:(SN0201348);PUBCHEM:(92034713 92454417 559375);DSSTox:(DTXSID30995874 DTXSID50339877);PUBMED:(null) 137511567426 222.149 240 3.992 731120286111301133 731117594672498262 1280 +1 1 0.221 0.221 -259.860 1.000 0.075 30.662 C14H22N6O6 [M + H]+ C14H23N6O6+ AFPXBRWHIFJQTL InChI=1S/C14H22N6O6/c1-25-4-8-10(23)11(24)14(26-8)20-6-17-9-12(15-5-16-13(9)20)19-18-2-7(22)3-21/h5-8,10-11,14,18,21-24H,2-4H2,1H3,(H,15,16,19) (2R,3R,4S,5R)-2-[6-[2-(2,3-dihydroxypropyl)hydrazinyl]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol COCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)NNCC(CO)O)O)O -2.012 22986942;69855800 PUBCHEM:(22986942 69855800) 2 371.168 240 3.993 731120289089256984 731117594710247002 1281 +1 1 0.796 0.877 -51.747 1.000 1.000 91.316 C20H23NO4 [M]+ C20H24NO4+ YLRXAIKMLINXQY InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1 (+)-Magnoflorine (iodide) C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C 2.700 154831467;163186062;929259;3999;73337 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0304413);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(73337);SUPERNATURAL:(SN0453793);MESH:(73337);FooDB:(FDB030988);PUBCHEM:(154831467 163186062 929259 3999 73337);NORMAN:(NS00093888);METACYC:(CPD-9936);PLANTCYC:(CPD-9936);CHEBI:(6641);KEGG:(C09581);DSSTox:(DTXSID00195420 DTXSID20998677 DTXSID90943972);LOTUS:(Q105350271 Q105350270 Q15426208);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138367338862 342.171 240 3.998 731120276682505663 731117594747995742 1282 +1 1 0.353 0.353 -141.038 1.000 0.701 104.158 C16H31NO11 [M + H]+ C16H32NO11+ XJORSOPYYFYLLP InChI=1S/C16H31NO11/c17-3-1-2-4-25-15-13(24)11(22)14(8(6-19)27-15)28-16-12(23)10(21)9(20)7(5-18)26-16/h7-16,18-24H,1-6,17H2 4-Aminobutyl 4-O-(beta-D-galactopyranosyl)-alpha-D-glucopyranoside C(CCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)CN -4.400 101459027;145050626;102078883;139648824 PUBCHEM:(101459027 145050626 102078883 139648824) 2 414.198 240 4.006 731120295288438326 731117594785744482 1283 +1 1 0.098 0.098 -196.340 1.000 1.000 71.905 C12H20N2O6 [M + H]+ C12H21N2O6+ KKNYPLOFCZTVEZ InChI=1S/C12H20N2O6/c1-12(2,3)11(20)13-6-8(15)14-7(10(18)19)4-5-9(16)17/h7H,4-6H2,1-3H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19) (2S)-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanedioic acid CC(C)(C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O -0.200 61153160;60830288 PUBCHEM:(61153160 60830288) 2 289.140 241 4.011 731120289433189920 731117594827687526 1284 +1 1 0.497 0.529 -50.339 1.000 0.999 59.039 C33H40O19 [M + H]+ C33H41O19+ VSBVKAXEWZFVPV InChI=1S/C33H40O19/c1-10-21(38)25(42)28(45)32(47-10)52-31-27(44)23(40)17(8-34)49-30(31)20-16(50-33-29(46)26(43)22(39)18(9-35)51-33)7-15-19(24(20)41)13(37)6-14(48-15)11-2-4-12(36)5-3-11/h2-7,10,17-18,21-23,25-36,38-46H,8-9H2,1H3 Isovitexin 7-O-Glucoside-2''-O-Rhamnoside CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)CO)O)O)O)O)O -2.700 163106345;163106346;101644264;25202368;129320337;44257756;44257770 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0426306);METACYC:(CPD-10348);PLANTCYC:(CPD-10348);LIPIDMAPS:(LMPK12110300 LMPK12110314);SUPERNATURAL:(SN0398601);PUBCHEM:(163106345 163106346 101644264 25202368 129320337 44257756 44257770);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(VSBVKAXEWZFVPV-UHFFFAOYSA-N) 2201094162 741.225 241 4.013 731120354054831906 731117594865436266 1285 +1 1 0.340 0.340 -138.637 1.000 0.998 73.537 C19H21NO4 [M + H]+ C19H22NO4+ IJSPIEAJJJWASA InChI=1S/C19H21NO4/c1-20-9-8-11-4-7-15(23-3)19-16(11)13(20)10-12-5-6-14(22-2)17(21)18(12)24-19/h4-7,13,21H,8-10H2,1-3H3 Sarcocapnidine CN1CCC2=C3C1CC4=C(C(=C(C=C4)OC)O)OC3=C(C=C2)OC 3.000 14194056;11099480 COCONUT:(CNP0292807);SUPERNATURAL:(SN0147465);PUBCHEM:(14194056 11099480);LOTUS:(Q105114106 Q104251724);PUBMED:(null);KNAPSACK:(IJSPIEAJJJWASA-UHFFFAOYSA-N) 271581266 328.155 241 4.017 731120297393978968 731117594907379310 1286 +1 1 0.196 0.196 -249.853 1.000 1.000 84.890 C13H19NO4 [M + H]+ C13H20NO4+ ZCCPSSSKKUDTIP InChI=1S/C13H19NO4/c1-3-14-13(16)18-9-11(15)8-17-12-7-5-4-6-10(12)2/h4-7,11,15H,3,8-9H2,1-2H3,(H,14,16) 1,2-Propanediol, 3-(o-tolyloxy)-, ethylcarbamate CCNC(=O)OCC(COC1=CC=CC=C1C)O 1.880 22714 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(22714) 67108866 254.139 242 4.027 731120295498153538 731117594945128050 1287 +1 1 0.095 0.095 -357.276 1.000 1.000 78.006 C27H35NO14 [M + H]+ C27H36NO14+ CVFZSRPOBLFHKU InChI=1S/C27H35NO14/c1-4-17-24(42-25-21(39-5-2)27(36,37)20(31)19(13-30)41-25)40-14-18(23(34)38-3)26(17,35)7-6-15-10-16(22(32)33)12-28(11-15)8-9-29/h4,6-7,10-12,14,17,19-21,24-25,29-31,35-37H,1,5,8-9,13H2,2-3H3/p+1 CCOC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)(C=CC3=CC(=C[N+](=C3)CCO)C(=O)O)O)C=C -1.290 TeroMol:(TKC164623) 8388608 598.214 242 4.027 731120337353113337 731117594982876790 1288 +1 1 0.046 0.046 -310.855 1.000 0.987 98.839 C17H29NO8 [M + H]+ C17H30NO8+ XPZCRCBCEJFTNV InChI=1S/C17H29NO8/c1-25-14(21)8-10-4-6-18(7-5-10)13(20)3-2-11-15(22)17(24)16(23)12(9-19)26-11/h10-12,15-17,19,22-24H,2-9H2,1H3 methyl 2-[1-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]piperidin-4-yl]acetate COC(=O)CC1CCN(CC1)C(=O)CCC2C(C(C(C(O2)CO)O)O)O -1.600 9864406 PUBCHEM:(9864406) 2 376.197 242 4.028 731120303479914105 731117595020625530 1289 +1 1 0.180 0.180 -259.002 1.000 0.897 165.039 C20H31NO12 [M + H]+ C20H32NO12+ OGMDYCDHLSLDDN InChI=1S/C20H31NO12/c1-9-13(24)11(6-29-2)10(3-21-9)5-30-18-16(15(26)14(25)12(4-22)32-18)33-19-17(27)20(28,7-23)8-31-19/h3,12,14-19,22-28H,4-8H2,1-2H3 5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy}-2-(hydroxymethyl)oxane-3,4-diol CC1=NC=C(C(=C1O)COC)COC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O -3.200 101620073;196917 COCONUT:(CNP0167265);SUPERNATURAL:(SN0264770);MESH:(196917);PUBCHEM:(101620073 196917);DSSTox:(DTXSID90931551);LOTUS:(Q105191707);PUBMED:(null) 137710534726 478.193 242 4.030 731120967887030771 731117595062568574 1290 +1 1 0.160 0.160 -274.102 1.000 1.000 141.407 C14H19NO6 [M + H]+ C14H20NO6+ KCKFMTJCBVSOFL InChI=1S/C14H19NO6/c1-8(14(17)21-5)15-13(16)9-6-10(18-2)12(20-4)11(7-9)19-3/h6-8H,1-5H3,(H,15,16) methyl 2-[(3,4,5-trimethoxyphenyl)formamido]propanoate CC(C(=O)OC)NC(=O)C1=CC(=C(C(=C1)OC)OC)OC 1.400 928167;928168;3739912 COCONUT:(CNP0362441);SUPERNATURAL:(SN0181820);PUBCHEM:(928167 928168 3739912) 3145730 298.129 242 4.039 731120310203383450 731117595100317314 1291 +1 1 0.024 0.024 -664.631 1.000 1.000 87.930 C15H19NO7S [M + H]+ C15H20NO7S+ JHWANTAWKGSICS InChI=1S/C15H19NO7S/c1-21-12-9-11(3-4-14(17)18)10-13(15(12)22-2)24(19,20)16-5-7-23-8-6-16/h3-4,9-10H,5-8H2,1-2H3,(H,17,18) 3-(3,4-Dimethoxy-5-morpholin-4-ylsulfonylphenyl)prop-2-enoic acid COC1=C(C(=CC(=C1)C=CC(=O)O)S(=O)(=O)N2CCOCC2)OC 0.600 5604513;1336739;1336740 SUPERNATURAL:(SN0165914);PUBCHEM:(5604513 1336739 1336740);PUBMED:(null) 1048642 358.096 242 4.039 731120354084192045 731117595138066054 1292 +1 1 0.087 0.087 -356.669 0.977 0.934 78.319 C23H29NO10 [M + H]+ C23H30NO10+ FNYPZWBJPFEVFN InChI=1S/C23H29NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-7,10,12,14-15,17-20,22-23,25-29H,1,8-9,11H2/p+1 3-ethenyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=C[N+](=CC=C3)CCO -0.800 76372244;76372245;56598336;56598337 TeroMol:(TKC020842);CHEBI:(69647);SUPERNATURAL:(SN0090837);PUBCHEM:(76372244 76372245 56598336 56598337);LOTUS:(Q110172877 Q27137988);PUBMED:(null) 277872738 480.187 243 4.044 731120324925390523 731117595217757838 1294 +1 1 0.897 0.956 -16.754 1.000 0.986 169.703 C18H21NO3 [M + H]+ C18H22NO3+ BOKVLBSSPUTWLV InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3 1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC 3.000 6971065;6971067;10859591;440584;440595;2752274 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0060319);SUPERNATURAL:(SN0031072);FooDB:(FDB030172);PUBCHEM:(6971065 6971067 10859591 440584 440595 2752274);COCONUT:(CNP0181011);METACYC:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);PLANTCYC:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);CHEBI:(57993 16387 57755 17041);KEGG:(C05243 C05176);DSSTox:(DTXSID80198974 DTXSID90955772);LOTUS:(Q27102185 Q27101882 Q104253177);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BOKVLBSSPUTWLV-UHFFFAOYSA-N) 138297870714 300.160 243 4.049 731120354784640825 731117595259700882 1295 +1 1 0.016 0.016 -276.525 1.000 1.000 87.141 C16H14N2O3 [M + H]+ C16H15N2O3+ XEHCHKBXLKRMMJ InChI=1S/C16H14N2O3/c19-15(17-14-7-2-1-3-8-14)10-9-12-5-4-6-13(11-12)16(20)18-21/h1-11,21H,(H,17,19)(H,18,20) 3-[(E)-3-anilino-3-oxoprop-1-enyl]-N-hydroxybenzamide C1=CC=C(C=C1)NC(=O)C=CC2=CC(=CC=C2)C(=O)NO 2.404 71681069;78148223 CHEBI:(125309);PUBCHEM:(71681069 78148223);PUBMED:(null) 98 283.108 243 4.054 731120356927930214 731117595297449622 1296 +1 1 0.996 0.996 -25.971 1.000 0.999 54.465 C13H18N2O [M + H]+ C13H19N2O+ UYLFIIUIXMINML InChI=1S/C13H18N2O/c14-10-4-5-11-15-13(16)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11,14H2,(H,15,16) C1=CC=C(C=C1)C=CC(=O)NCCCCN 1.400 54378784;12073937 COCONUT:(CNP0470295);SUPERNATURAL:(SN0383494);PUBCHEM:(54378784 12073937);LOTUS:(Q104392492) 271581186 219.150 244 4.058 731120325344820934 731117595335198362 1297 +1 1 0.350 0.350 -389.040 1.000 0.913 41.537 C24H31NO8 [M + H]+ C24H32NO8+ LDKVUIURMJHFPP InChI=1S/C24H31NO8/c1-30-15-4-3-14-6-8-25-7-5-13-9-18(17(31-2)10-16(13)24(14,25)11-15)32-23-22(29)21(28)20(27)19(12-26)33-23/h3-4,6,9-10,15,19-23,26-29H,5,7-8,11-12H2,1-2H3 Glucoerysodine COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C1 0.000 6976898;6976899;23822288;102162598;162994861;44570487;3792560;2802238 COCONUT:(CNP0268166);SUPERNATURAL:(SN0202490);PUBCHEM:(6976898 6976899 23822288 102162598 162994861 44570487 3792560 2802238);LOTUS:(Q105150266 Q104398734);PUBMED:(null);KNAPSACK:(LDKVUIURMJHFPP-UHFFFAOYSA-N) 271581266 462.213 244 4.067 731120333561462498 731117595377141406 1298 +1 1 0.076 0.076 -291.139 1.000 0.992 29.005 C23H27NO11 [M + H]+ C23H28NO11+ PVMWAAOZAANCRE InChI=1S/C23H27NO11/c1-6-19(29)24-16-9-7-8-10-17(16)34-23-22(33-15(5)28)21(32-14(4)27)20(31-13(3)26)18(35-23)11-30-12(2)25/h6-10,18,20-23H,1,11H2,2-5H3,(H,24,29) 2,3,4,6-tetra-O-acetyl-beta-d-galactopyranosyloxyphenyl acrylamide CC(=O)OCC1C(C(C(C(O1)OC2=CC=CC=C2NC(=O)C=C)OC(=O)C)OC(=O)C)OC(=O)C 1.300 157660043;157660045 PUBCHEM:(157660043 157660045) 2 494.167 244 4.073 731120356168761156 731117595414890146 1299 +1 1 0.429 0.429 -193.842 1.000 0.926 100.275 C22H27NO8 [M + H]+ C22H28NO8+ OEUGQYOMKCJJLJ InChI=1S/C22H27NO8/c24-10-18-19(27)20(28)21(29)22(31-18)30-13-3-1-11(2-4-13)7-15-14-9-17(26)16(25)8-12(14)5-6-23-15/h1-4,8-9,15,18-29H,5-7,10H2 2-{4-[(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O 0.400 9889072;163028051;102335359;71717830;11743583;44273112 COCONUT:(CNP0306053);SUPERNATURAL:(SN0263508);PUBCHEM:(9889072 163028051 102335359 71717830 11743583 44273112);LOTUS:(Q105190554);PUBMED:(null) 271581250 434.182 244 4.074 731120331304926935 731117595461027494 1300 +1 1 0.057 0.057 -597.692 0.976 0.972 58.390 C25H25N5O7S [M + H]+ C25H26N5O7S+ OLQZUEKMPDQCSW InChI=1S/C25H25N5O7S/c1-14(31)27-16-3-5-17(6-4-16)38(32,33)30-20-12-35-23-19(11-34-24(20)23)29-25-26-9-8-18(28-25)15-2-7-21-22(10-15)37-13-36-21/h2-10,19-20,23-24,30H,11-13H2,1H3,(H,27,31)(H,26,28,29) N-{4-[(6-{[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino}-hexahydrofuro[3,2-b]furan-3-yl)sulfamoyl]phenyl}acetamide CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2COC3C2OCC3NC4=NC=CC(=N4)C5=CC6=C(C=C5)OCO6 1.400 73139068;11912188 COCONUT:(CNP0165888);SUPERNATURAL:(SN0268905);PUBCHEM:(73139068 11912188) 3145730 540.154 244 4.074 731120365559807891 731117595498776234 1301 +1 2 0.070 0.070 -653.014 0.069 0.063 47.601 C32H34F3N3O8S [M + Na]+ C32H34F3N3NaO8S+ IAINWMUGEQGIGE InChI=1S/C32H34F3N3O8S/c1-20(2)16-37(47(42,43)24-11-12-27-28(15-24)45-19-44-27)17-26(39)25(13-21-7-4-3-5-8-21)36-30(40)29-18-38(31(41)46-29)23-10-6-9-22(14-23)32(33,34)35/h3-12,14-15,20,25-26,29,39H,13,16-19H2,1-2H3,(H,36,40) 5s)-N-[(1s,2r)-3-[(1,3-Benzodioxol-5-Ylsulfonyl)(2-Methylpropyl)amino]-2-Hydroxy-1-(Phenylmethyl)propyl]-2-Oxo-3-[3-(Trifluoromethyl)phenyl]-5-Oxazolidinecarboxamide CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C2CN(C(=O)O2)C3=CC=CC(=C3)C(F)(F)F)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5 5.100 16078214 PUBCHEMANNOTATIONBIO;PUBCHEM:(16078214);PUBMED 16777282 700.191 244 4.074 731120387164667890 731117595536524974 1302 +1 1 0.046 0.046 -582.245 0.878 0.332 54.630 C22H29NO11 [M + H]+ C22H30NO11+ ASAXLUXKTGJUKN InChI=1S/C22H29NO11/c1-9-15(26)17(28)19(30)21(31-9)34-20-18(29)16(27)13(8-24)33-22(20)32-12-7-14(25)23(2)11-6-4-3-5-10(11)12/h3-7,9,13,15-22,24,26-30H,8H2,1-2H3 Katimborine CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=O)N(C4=CC=CC=C43)C)CO)O)O)O)O)O -2.000 76374172;56602472;71595193 COCONUT:(CNP0085316);CHEBI:(69038);SUPERNATURAL:(SN0013844);MESH:(56602472);PUBCHEM:(76374172 56602472 71595193);LOTUS:(Q115948888);PUBMED:(null) 271581286 484.182 244 4.075 731120307158318725 731117595578468018 1303 +1 1 0.386 0.386 -195.678 1.000 0.990 45.537 C15H22N4O2 [M + H]+ C15H23N4O2+ ZLGXFQDWNVJVOS InChI=1S/C15H22N4O2/c1-21-13-7-4-12(5-8-13)6-9-14(20)18-10-2-3-11-19-15(16)17/h4-9H,2-3,10-11H2,1H3,(H,18,20)(H4,16,17,19) N-(4-Guanidinobutyl)-4-methoxy-cis-cinnamamide COC1=CC=C(C=C1)C=CC(=O)NCCCCN=C(N)N 0.800 101236262;154256506 PUBCHEM:(101236262 154256506) 2 291.182 245 4.077 731120335612477165 731117595620411062 1304 +1 1 0.981 0.981 -95.889 1.000 1.000 71.362 C15H20N2O6 [M + H]+ C15H21N2O6+ SLOQSNHEHSCLGS InChI=1S/C15H20N2O6/c1-7-3-9-10(4-8(7)2)17(15(23)14(22)16-9)5-11(19)13(21)12(20)6-18/h3-4,11-13,18-21H,5-6H2,1-2H3,(H,16,22) 6,7-dimethyl-1-(2,3,4,5-tetrahydroxypentyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione CC1=CC2=C(C=C1C)N(C(=O)C(=O)N2)CC(C(C(CO)O)O)O -1.200 162965040;162965041;605462;12997612 COCONUT:(CNP0236289);SUPERNATURAL:(SN0348874);PUBCHEM:(162965040 162965041 605462 12997612);DSSTox:(DTXSID901148775) 137442099202 325.140 245 4.078 731121204974259649 731117595658159802 1305 +1 1 0.882 0.882 -188.083 1.000 0.912 75.940 C23H29NO8 [M + H]+ C23H30NO8+ HWKIERCNYOLMLM InChI=1S/C23H29NO8/c1-24-7-6-13-9-17(27)18(31-23-22(30)21(29)20(28)19(11-25)32-23)10-15(13)16(24)8-12-2-4-14(26)5-3-12/h2-5,9-10,16,19-23,25-30H,6-8,11H2,1H3 2-({6-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O 0.900 163040027;163040028;163040029;101687769 COCONUT:(CNP0320686);SUPERNATURAL:(SN0137351);PUBCHEM:(163040027 163040028 163040029 101687769);LOTUS:(Q105034680) 271581186 448.197 245 4.081 731121214486941210 731117595704297150 1306 +1 2 0.034 0.034 -505.895 0.425 0.455 33.759 C18H21N5O7S [M + K]+ C18H21KN5O7S+ RBOVSXJDQGDIAU InChI=1S/C18H21N5O7S/c1-10(24)19-11-3-5-12(6-4-11)31(26,27)21-14-8-29-17-15(9-30-16(14)17)23-7-13(20-22-23)18(25)28-2/h3-7,14-17,21H,8-9H2,1-2H3,(H,19,24) CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2COC3C2OCC3N4C=C(N=N4)C(=O)OC -0.900 163161208;73134947;11886711 COCONUT:(CNP0464812);PUBCHEM:(163161208 73134947 11886711) 2097154 490.078 245 4.082 731120356848238428 731117595817543362 1307 +1 1 0.114 0.114 -151.620 0.990 0.979 65.840 C28H18O6 [M + K]+ C28H18KO6+ MKGHHZHNQWFQPH InChI=1S/C28H18O6/c29-15-3-7-17-13(9-15)1-5-19-21(17)11-23(31)27(33)25(19)26-20-6-2-14-10-16(30)4-8-18(14)22(20)12-24(32)28(26)34/h1-12,29-34H [1,1'-biphenanthrene]-2,2',3,3',7,7'-hexol C1=CC2=C(C=CC3=C(C(=C(C=C23)O)O)C4=C5C=CC6=C(C5=CC(=C4O)O)C=CC(=C6)O)C=C1O 6.400 162969170 COCONUT:(CNP0240722);SUPERNATURAL:(SN0227935);PUBCHEM:(162969170);LOTUS:(Q105165967) 271581186 489.072 245 4.082 731120448401506579 731117595863680710 1310 +1 1 0.037 0.037 -547.015 0.951 0.957 53.570 C22H19F2N3O6 [M + K]+ C22H19F2KN3O6+ RFMKPLQMSXSPIK InChI=1S/C22H19F2N3O6/c23-12-2-3-13(15(24)8-12)11-1-4-16-14(7-11)22(32)27-6-5-17(20(27)21(31)26-16)25-18(28)9-33-10-19(29)30/h1-4,7-8,17,20H,5-6,9-10H2,(H,25,28)(H,26,31)(H,29,30) 2-({[13-(2,4-difluorophenyl)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),10,12-trien-6-yl]carbamoyl}methoxy)acetic acid C1CN2C(C1NC(=O)COCC(=O)O)C(=O)NC3=C(C2=O)C=C(C=C3)C4=C(C=C(C=C4)F)F 1.200 73148201;11941542;11941543 COCONUT:(CNP0275264);SUPERNATURAL:(SN0323922);PUBCHEM:(73148201 11941542 11941543);PUBMED:(null) 3145794 498.088 245 4.082 731120998346066535 731117595905623754 1311 +1 1 0.162 0.162 -273.008 1.000 0.937 59.944 C21H25NO9 [M + H]+ C21H26NO9+ UVGCBRBJMOFQOX InChI=1S/C21H25NO9/c1-29-17-7-3-11(9-22-17)2-6-14(24)13-5-4-12(8-15(13)25)30-21-20(28)19(27)18(26)16(10-23)31-21/h3-5,7-9,16,18-21,23,25-28H,2,6,10H2,1H3 1-[2-hydroxy-4-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(6-methoxypyridin-3-yl)propan-1-one COC1=NC=C(C=C1)CCC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O 0.800 76452891;56969802;68570573 PUBCHEM:(76452891 56969802 68570573) 2 436.161 245 4.083 731120357909397362 731117595993704146 1313 +1 1 0.060 0.060 -455.762 1.000 1.000 59.532 C19H18F3N3O6 [M + K]+ C19H18F3KN3O6+ YVXVTLGIDOACBJ InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27) Andarine CC(=O)NC1=CC=C(C=C1)OCC(C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O 2.200 9824562;10181786;10343227 PUBCHEMANNOTATIONBIO;NORMAN:(NS00098760);HMDB:(HMDB0245777);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(10343227 9824562);CHEBI:(94760);MESH:(9824562);PUBCHEM:(9824562 10181786 10343227);DSSTox:(DTXSID10436497 DTXSID40193187);PUBMED 137527296110 480.078 245 4.083 731120358534348669 731117595951761102 1312 +1 1 0.197 0.197 -242.899 1.000 0.985 39.422 C21H25NO9 [M + Na]+ C21H25NNaO9+ AVOJMJQXYWYUSF InChI=1S/C21H25NO9/c1-29-12-7-5-11(6-8-12)9-22-20(28)16-13(24)3-2-4-14(16)30-21-19(27)18(26)17(25)15(10-23)31-21/h2-8,15,17-19,21,23-27H,9-10H2,1H3,(H,22,28) 2-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide COC1=CC=C(C=C1)CNC(=O)C2=C(C=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O 0.146 10160108 PUBCHEM:(10160108) 2 458.143 245 4.083 731120356357504848 731117596048230102 1314 +1 1 0.797 0.938 -29.153 1.000 1.000 112.900 C27H30O15 [M + Na]+ C27H30NaO15+ FIAAVMJLAGNUKW InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2 Violantin C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O -2.300 95223013;95223015;95223017;95223018;124871068;124871069;124871070;162467883;5315476;154497665;134729580;22524632;69542256;162845814;162845815;162845816;162845817;162845818;162845819;162845820;162845821;162845822;162845823;162845824;162845825;162845826;162845827;162845828;162845829;162845830;162845831;89598106;3084407;99933040;129320472;13338921;13338922;13338924;133809;442664;44184146;44184308;44257674;44257678;44257679;24721277 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030708);BloodExposome:(3084407 442664);LIPIDMAPS:(LMPK12110218 LMPK12110222 LMPK12110223);SUPERNATURAL:(SN0086271);MESH:(133809 442664 3084407 129320472);FooDB:(FDB002630);PUBCHEM:(95223013 95223015 95223017 95223018 124871068 124871069 124871070 162467883 5315476 154497665 134729580 22524632 69542256 162845814 162845815 162845816 162845817 162845818 162845819 162845820 162845821 162845822 162845823 162845824 162845825 162845826 162845827 162845828 162845829 162845830 162845831 89598106 3084407 99933040 129320472 13338921 13338922 13338924 133809 442664 44184146 44184308 44257674 44257678 44257679 24721277);GNPS:(CCMSLIB00000847333 CCMSLIB00000847304 CCMSLIB00000845378 CCMSLIB00000847302 CCMSLIB00000077238);COCONUT:(CNP0106966);NORMAN:(NS00097670);METACYC:(CPD-20014);PLANTCYC:(CPD-20014);CHEBI:(69814);KEGG:(C10195);DSSTox:(DTXSID80904219);LOTUS:(Q104995543 Q104995546 Q104246935 Q104995548 Q72516285 Q115949854 Q104995560 Q104995547 Q104995561 Q104995550 Q104995544 Q104387517);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FIAAVMJLAGNUKW-UHFFFAOYSA-N) 140449814910 617.149 245 4.084 731120399105851445 731117596090173146 1315 +1 1 0.284 0.284 -146.132 1.000 0.946 92.721 C15H15NO4 [M + H]+ C15H16NO4+ XCEBXFYUJXNFHP InChI=1S/C15H15NO4/c17-11-6-4-10(5-7-11)8-9-16-15(20)14-12(18)2-1-3-13(14)19/h1-7,17-19H,8-9H2,(H,16,20) n-(2,6-Dihydroxybenzoyl) tyramine C1=CC(=C(C(=C1)O)C(=O)NCCC2=CC=C(C=C2)O)O 3.200 91462775 BloodExposome:(91462775);PUBCHEM:(91462775);PUBMED:(null) 4194370 274.108 245 4.084 731120400859070539 731117596136310494 1316 +1 1 0.069 0.069 -442.410 0.999 0.945 46.608 C24H35NO9 [M + H]+ C24H36NO9+ FKPODEFTCJTHKY InChI=1S/C24H35NO9/c1-3-31-19-9-13(18-10-15(25-12(2)27)14-5-4-6-16(14)32-18)7-8-17(19)33-24-23(30)22(29)21(28)20(11-26)34-24/h7-9,14-16,18,20-24,26,28-30H,3-6,10-11H2,1-2H3,(H,25,27) N-[(2S,4S,4aR,7aS)-2-[3-ethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide CCOC1=C(C=CC(=C1)C2CC(C3CCCC3O2)NC(=O)C)OC4C(C(C(C(O4)CO)O)O)O 0.500 110154032;110154033 PUBCHEM:(110154032 110154033) 2 482.239 245 4.085 731120375160569785 731117596195030754 1317 +1 3 0.287 0.287 -313.810 0.150 0.121 54.741 C24H34O9 [M + K]+ C24H34KO9+ QFEPCGKTODRGJZ InChI=1S/C24H34O9/c1-30-21-9-15(5-7-19(21)27)4-6-18(33-14-26)12-20(28)17(13-25)8-16-10-22(31-2)24(29)23(11-16)32-3/h5,7,9-11,17-18,20,25-29H,4,6,8,12-14H2,1-3H3 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethoxy)heptane-1,3-diol COC1=CC(=CC(=C1O)OC)CC(CO)C(CC(CCC2=CC(=C(C=C2)O)OC)OCO)O 2.300 162825328;162825329 COCONUT:(CNP0088934);SUPERNATURAL:(SN0303761);PUBCHEM:(162825328 162825329) 3145730 505.182 245 4.085 731120379912716254 731117596236973798 1318 +1 1 0.819 0.935 -12.220 1.000 1.000 184.959 C27H30O15 [M + H]+ C27H31O15+ FIAAVMJLAGNUKW InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2 Violantin C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O -2.300 95223013;95223015;95223017;95223018;124871068;124871069;124871070;162467883;5315476;154497665;134729580;22524632;69542256;162845814;162845815;162845816;162845817;162845818;162845819;162845820;162845821;162845822;162845823;162845824;162845825;162845826;162845827;162845828;162845829;162845830;162845831;89598106;3084407;99933040;129320472;13338921;13338922;13338924;133809;442664;44184146;44184308;44257674;44257678;44257679;24721277 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030708);BloodExposome:(3084407 442664);LIPIDMAPS:(LMPK12110218 LMPK12110222 LMPK12110223);SUPERNATURAL:(SN0086271);MESH:(133809 442664 3084407 129320472);FooDB:(FDB002630);PUBCHEM:(95223013 95223015 95223017 95223018 124871068 124871069 124871070 162467883 5315476 154497665 134729580 22524632 69542256 162845814 162845815 162845816 162845817 162845818 162845819 162845820 162845821 162845822 162845823 162845824 162845825 162845826 162845827 162845828 162845829 162845830 162845831 89598106 3084407 99933040 129320472 13338921 13338922 13338924 133809 442664 44184146 44184308 44257674 44257678 44257679 24721277);GNPS:(CCMSLIB00000847333 CCMSLIB00000847304 CCMSLIB00000845378 CCMSLIB00000847302 CCMSLIB00000077238);COCONUT:(CNP0106966);NORMAN:(NS00097670);METACYC:(CPD-20014);PLANTCYC:(CPD-20014);CHEBI:(69814);KEGG:(C10195);DSSTox:(DTXSID80904219);LOTUS:(Q104995543 Q104995546 Q104246935 Q104995548 Q72516285 Q115949854 Q104995560 Q104995547 Q104995561 Q104995550 Q104995544 Q104387517);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FIAAVMJLAGNUKW-UHFFFAOYSA-N) 140449814910 595.167 245 4.085 731120458975347053 731117596291499754 1319 +1 1 0.016 0.016 -399.685 0.502 0.332 8.527 C22H21N5O5 [M + K]+ C22H21KN5O5+ DWZCPLXZZCIWMX InChI=1S/C22H21N5O5/c1-31-21(30)18-8-7-17(32-18)14-27-12-11-26(19(28)20(27)29)13-15-3-5-16(6-4-15)25-22-23-9-2-10-24-22/h2-10H,11-14H2,1H3,(H,23,24,25) 2-Furancarboxylic acid, 5-((2,3-dioxo-4-((4-(2-pyrimidinylamino)phenyl)methyl)-1-piperazinyl)methyl)-, methyl ester COC(=O)C1=CC=C(O1)CN2CCN(C(=O)C2=O)CC3=CC=C(C=C3)NC4=NC=CC=N4 1.800 3061174 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3061174);DSSTox:(DTXSID90229304) 137506062338 474.117 245 4.085 731120388787863551 731117596371191538 1321 +1 1 0.719 0.719 -232.549 1.000 1.000 70.847 C17H19NO6S [M + H]+ C17H20NO6S+ FWWSXMNEESIYEQ InChI=1S/C17H19NO6S/c1-23-13-5-3-12(4-6-13)16(11-17(19)20)18-25(21,22)15-9-7-14(24-2)8-10-15/h3-10,16,18H,11H2,1-2H3,(H,19,20) 3-(4-Methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate COC1=CC=C(C=C1)C(CC(=O)O)NS(=O)(=O)C2=CC=C(C=C2)OC 1.900 92192212;92192213;3655165;3655166 SUPERNATURAL:(SN0097702);PUBCHEM:(92192212 92192213 3655165 3655166) 1048578 366.101 245 4.086 731122674947792741 731117596408940278 1322 +1 1 0.019 0.019 -624.410 0.608 0.884 10.858 C21H29N5O6 [M + H]+ C21H30N5O6+ IRAXRQFCCSHQDX InChI=1S/C21H29N5O6/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29) (2S)-2-(Butoxycarbonylamino)-3-[2-[3-(4-amidinophenyl)-2-isoxazoline-5-yl]acetylamino]propanoic acid methyl ester CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)C2=CC=C(C=C2)C(=N)N)C(=O)OC 1.000 21896638;124578121;53930928;164519;177230 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0257318);BloodExposome:(177230);MESH:(177230);PUBCHEM:(21896638 124578121 53930928 164519 177230);DSSTox:(DTXSID70168969);PUBMED:(null) 137459925070 448.219 245 4.088 731120390071320585 731117596488632062 1324 +1 1 0.094 0.094 -227.900 1.000 0.439 153.767 C18H29NO10 [M + H]+ C18H30NO10+ YSXLBDPXAHCHGR InChI=1S/C18H29NO10/c20-7-11(23)17(13(24)10(22)6-19-9-4-2-1-3-5-9)29-18-16(27)15(26)14(25)12(8-21)28-18/h1-5,10-27H,6-8H2 (2R,3R,4R,5S)-6-anilino-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol C1=CC=C(C=C1)NCC(C(C(C(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O -2.300 67808311 PUBCHEM:(67808311) 2 420.187 245 4.089 731120372333608873 731117596530575106 1325 +1 1 0.081 0.081 -287.843 1.000 1.000 112.453 C13H19NO6 [M + H]+ C13H20NO6+ VXLDBRNEQKKZSU InChI=1S/C13H19NO6/c1-5-19-11(17)9-8(6-15)10(9)14(7-16)12(18)20-13(2,3)4/h6-10H,5H2,1-4H3 rac-ethyl (1R,2R,3R)-2-{N-[(tert-butoxy)carbonyl]formamido}-3-formylcyclopropane-1-carboxylate CCOC(=O)C1C(C1N(C=O)C(=O)OC(C)(C)C)C=O 0.400 139022527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(139022527) 67108866 286.129 245 4.090 731120378683785156 731117596572518150 1326 +1 2 0.239 0.239 -216.647 0.065 0.066 67.012 C16H17N5O6 [M + Na]+ C16H17N5NaO6+ JFJYIOHWDRZPEO InChI=1S/C16H17N5O6/c1-7-10(8(2-22)3-23)19-15-11-14(18-6-20(7)15)21(5-17-11)16-13(26)12(25)9(4-24)27-16/h2-3,5-6,8-9,12-13,16,24-26H,4H2,1H3 2-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylimidazo[2,1-f]purin-8-yl]propanedial CC1=C(N=C2N1C=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)C(C=O)C=O -1.100 90954108 PUBCHEM:(90954108);PUBMED:(null) 66 398.109 245 4.091 731120397193248800 731117596610266890 1327 +1 1 0.799 0.854 -41.639 1.000 0.981 154.167 C18H19NO4 [M + H]+ C18H20NO4+ HORZNQYQXBFWNZ InChI=1S/C18H19NO4/c1-22-14-8-11-10(6-13(14)20)5-12-16-9(3-4-19-12)7-15(23-2)18(21)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3 Laurelliptine COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)O 2.300 14539910;14539911;126422567 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0235875);HMDB:(HMDB0033357);BloodExposome:(14539911);SUPERNATURAL:(SN0131363);MESH:(14539911);FooDB:(FDB011385);PUBCHEM:(14539910 14539911 126422567);DSSTox:(DTXSID801316226);LOTUS:(Q105031498 Q104392623);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(HORZNQYQXBFWNZ-UHFFFAOYSA-N) 138301931614 314.139 246 4.094 731120400242507840 731117596648015630 1328 +1 1 0.369 0.423 -85.438 1.000 0.949 71.755 C16H20O9 [M + H3N + H]+ C16H24NO9+ JWRQVQWBNRGGPK InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3 1-O-[(E)-feruloyl]-beta-D-glucose COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O -0.300 50906375;53978589;137796839;162994040;90824959;13962927;13962928;140056597;11494143;10665929;72983454 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0036938 HMDB0301952);SUPERNATURAL:(SN0177320);FooDB:(FDB000238 FDB001666);PUBCHEM:(50906375 53978589 137796839 162994040 90824959 13962927 13962928 140056597 11494143 10665929 72983454);COCONUT:(CNP0267184);METACYC:(CPD-15281);PLANTCYC:(CPD-15281);CHEBI:(81321 168886);KEGG:(C17759);DSSTox:(DTXSID501289981 DTXSID901314497);LOTUS:(Q104169944 Q27155259);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JWRQVQWBNRGGPK-UHFFFAOYSA-N) 138297870714 374.145 246 4.096 731120381477191654 731117596689958674 1329 +1 1 0.638 0.638 -128.979 1.000 1.000 199.837 C20H20O5 [M + H]+ C20H21O5+ OIXPKFRMEUTHOG InChI=1S/C20H20O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,21-22H,1-4H3 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylfuran-2-yl]-2-methoxyphenol CC1=C(OC(=C1C)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC 4.300 165795 COCONUT:(CNP0171943);BloodExposome:(165795);CHEBI:(193019);SUPERNATURAL:(SN0266681);MESH:(165795);PUBCHEM:(165795);DSSTox:(DTXSID70143231);GNPS:(CCMSLIB00000846360);PUBMED:(null) 137446297702 341.139 246 4.097 731120396836732948 731117596773844762 1331 +1 1 -Infinity -Infinity -435.582 0.999 0.998 117.838 C23H26N10O6 [M + H3N + H]+ C23H30N11O6+ PXQOWLXXPUNCAD InChI=1S/C23H26N10O6/c1-30-16-14(20(36)32(3)22(30)38)28-12(10-26-16)18(34)24-8-6-5-7-9-25-19(35)13-11-27-17-15(29-13)21(37)33(4)23(39)31(17)2/h10-11H,5-9H2,1-4H3,(H,24,34)(H,25,35) N-[5-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]pentyl]-1,3-dimethyl-2,4-dioxopteridine-6-carboxamide CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C(=O)NCCCCCNC(=O)C3=CN=C4C(=N3)C(=O)N(C(=O)N4C)C -1.300 110172000 PUBCHEM:(110172000) 2 556.240 246 4.097 731120422220660901 731117596731901718 1330 +1 1 0.044 0.044 -138.671 1.000 0.991 151.436 C16H10N2O4 [M + H]+ C16H11N2O4+ XGUYXXZKFDBJND InChI=1S/C16H10N2O4/c19-15-9-14(16(20)13-4-2-1-3-12(13)15)17-10-5-7-11(8-6-10)18(21)22/h1-9,17H 2-[(4-Nitrophenyl)amino]naphthalene-1,4-dione C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)[N+](=O)[O-] 3.061 279011 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(279011);DSSTox:(DTXSID50299265) 137506062338 295.072 246 4.098 731120405573468268 731117596815787806 1332 +1 1 0.278 0.278 -107.218 0.997 0.500 113.565 C14H11N3O3 [M + H3N + H]+ C14H15N4O3+ SMDIPXXFRRWRAO InChI=1S/C14H11N3O3/c1-7-9(8-4-2-3-5-11(8)15-7)6-10-12(18)16-14(20)17-13(10)19/h2-6H,1H3,(H3,16,17,18,19,20) 5-[(2-Methyl-1H-indole-3-yl)methylene]pyrimidine-2,4,6(1H,3H,5H)-trione CC1=NC2=CC=CC=C2C1=CC3=C(NC(=O)NC3=O)O 0.400 135468515;135527154;260653 PUBCHEM:(135468515 135527154 260653);PUBMED:(null) 66 287.115 246 4.098 731120659920258088 731117596857730850 1333 +1 1 0.112 0.124 -195.375 1.000 1.000 103.492 C16H10N2O5 [M + H]+ C16H11N2O5+ RJLAQNKPADLNMS InChI=1S/C16H10N2O5/c19-14(9-5-7-10(8-6-9)18(22)23)13-15(20)11-3-1-2-4-12(11)17-16(13)21/h1-8H,(H2,17,20,21) 4-Hydroxy-3-(4-nitrobenzoyl)-2(1H)-quinolinone C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])O 2.600 135687107 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(135687107);DSSTox:(DTXSID501009228) 137506062338 311.067 246 4.099 731120404097073249 731117596899673894 1334 +1 1 0.338 0.371 -151.879 1.000 0.999 173.071 C16H22O9 [M + H]+ C16H23O9+ CSSBAEZXGJABKW InChI=1S/C16H22O9/c17-3-7-1-2-9-8(4-18)6-23-15(11(7)9)25-16-14(22)13(21)12(20)10(5-19)24-16/h1,4,6,9-17,19-22H,2-3,5H2 Tarennoside C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C=O)CO -2.700 4490433;162975118;182279 COCONUT:(CNP0246878);TeroMol:(TKC022504 TKC181986);CHEBI:(9403);LIPIDMAPS:(LMPR0102070042);SUPERNATURAL:(SN0054541);KEGG:(C11654);PUBCHEM:(4490433 162975118 182279);DSSTox:(DTXSID00209955);LOTUS:(Q27108382);PUBMED:(null);KNAPSACK:(CSSBAEZXGJABKW-UHFFFAOYSA-N) 139866407282 359.134 246 4.100 731120398434762794 731117596937422634 1335 +1 1 0.172 0.172 -108.478 0.994 0.542 87.516 C14H11N3O3 [M + H]+ C14H12N3O3+ SMDIPXXFRRWRAO InChI=1S/C14H11N3O3/c1-7-9(8-4-2-3-5-11(8)15-7)6-10-12(18)16-14(20)17-13(10)19/h2-6H,1H3,(H3,16,17,18,19,20) 5-[(2-Methyl-1H-indole-3-yl)methylene]pyrimidine-2,4,6(1H,3H,5H)-trione CC1=NC2=CC=CC=C2C1=CC3=C(NC(=O)NC3=O)O 0.400 135468515;135527154;260653 PUBCHEM:(135468515 135527154 260653);PUBMED:(null) 66 270.088 246 4.101 731120403597951062 731117596975171374 1336 +1 1 0.086 0.086 -128.204 1.000 0.665 95.168 C17H16O3 [M + H]+ C17H17O3+ JHRMROJFMCSWOU InChI=1S/C17H16O3/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-5,7-11,18-19H,6,12H2 1,5-bis(4-hydroxyphenyl)pent-1-en-3-one C1=CC(=CC=C1CCC(=O)C=CC2=CC=C(C=C2)O)O 3.200 146600067;162980337 COCONUT:(CNP0252413);SUPERNATURAL:(SN0165794);PUBCHEM:(146600067 162980337) 3145730 269.117 246 4.104 731120407423156343 731117597017114418 1337 +1 1 0.123 0.123 -266.383 1.000 0.928 82.829 C18H29NO9 [M + H]+ C18H30NO9+ ZPXALLRHABTZNK InChI=1S/C18H29NO9/c1-10(2)19-8-7-14(21)26-11-3-5-12(6-4-11)27-18(25)17(24)16(23)15(22)13(9-20)28-18/h3-6,10,13-17,19-25H,7-9H2,1-2H3 (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]oxane-2,3,4,5-tetrol CC(C)NCCC(O)OC1=CC=C(C=C1)OC2(C(C(C(C(O2)CO)O)O)O)O -0.800 88818184 PUBCHEM:(88818184) 2 404.192 246 4.104 731120668610856049 731117597134554934 1338 +1 1 0.029 0.029 -255.671 1.000 0.971 171.622 C18H29NO11 [M + H]+ C18H30NO11+ IKLJOVNQOKHJQJ InChI=1S/C18H29NO11/c1-10(21)19-15-17(29-13(4)24)16(28-12(3)23)14(9-27-11(2)22)30-18(15)26-8-7-25-6-5-20/h14-18,20H,5-9H2,1-4H3,(H,19,21) [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-hydroxyethoxy)ethoxy]oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCCOCCO)COC(=O)C)OC(=O)C)OC(=O)C -1.700 118953113;163648790;68030087 PUBCHEM:(118953113 163648790 68030087) 2 436.182 246 4.108 731120416822591630 731117597176497978 1339 +1 1 0.469 0.714 -19.918 1.000 1.000 140.900 C26H28O15 [M + H]+ C26H29O15+ WYYFCTVKFALPQV InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2 Isocarlinoside C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O -2.500 21576182;101316994;162915676;162915677;162915678;162915679;162915680;162915681;125181850;179685;44257923;44257926;73802481 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0184845);HMDB:(HMDB0030721);CHEBI:(75566);LIPIDMAPS:(LMPK12110486 LMPK12110489);SUPERNATURAL:(SN0423777);FooDB:(FDB002644 FDB005958);PUBCHEM:(21576182 101316994 162915676 162915677 162915678 162915679 162915680 162915681 125181850 179685 44257923 44257926 73802481);DSSTox:(DTXSID001317456);LOTUS:(Q105322805 Q104200757 Q105322809 Q27145399 Q105322808);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WYYFCTVKFALPQV-UHFFFAOYSA-N) 140445220986 581.151 247 4.114 731121200318582188 731117597214246718 1340 +1 1 0.011 0.011 -503.511 0.561 0.635 33.683 C19H23N5O5 [M + H]+ C19H24N5O5+ SRWUHMQKNPGXOP InChI=1S/C19H23N5O5/c1-10-2-4-11(5-3-10)6-7-28-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)29-18/h2-5,9,12,14-15,18,25-27H,6-8H2,1H3,(H2,20,22,23) (2R,3S,5R)-2-[6-amino-2-[2-(4-methylphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol CC1=CC=C(C=C1)CCOC2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N 1.010 14842876;59628421;59909583;131433;46874347;46876713;57068622 MESH:(131433);PUBCHEM:(14842876 59628421 59909583 131433 46874347 46876713 57068622);DSSTox:(DTXSID00157240);PUBMED 137438953542 402.177 247 4.118 731120454604882263 731117597268772674 1341 +1 1 0.120 0.136 -333.044 1.000 1.000 92.681 C13H17NO5 [M + H]+ C13H18NO5+ CDJLVVKXGZXTPW InChI=1S/C13H17NO5/c1-8(15)14-10(13(16)17)6-9-4-5-11(18-2)12(7-9)19-3/h4-5,7,10H,6H2,1-3H3,(H,14,15)(H,16,17) (2S)-2-acetamido-3,3-dideuterio-3-(3,4-dimethoxyphenyl)propanoic acid CC(=O)NC(CC1=CC(=C(C=C1)OC)OC)C(=O)O 1.100 86295110;86295111;4247256;87422893;141611943;141611953;153777818;13406744;13406745 NORMAN:(NS00004877);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(86295110 86295111 4247256 87422893 141611943 141611953 153777818 13406744 13406745);DSSTox:(DTXSID20950033) 137506324482 268.118 247 4.122 731120459390583159 731117597306521414 1342 +1 1 0.821 0.949 -48.733 1.000 0.997 97.694 C17H19NO3 [M + H]+ C17H20NO3+ LVVKXRQZSRUVPY InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3 Machiline COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O 2.600 25201236;160487;281691;440989;46878403;44229189 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0303359);SUPERNATURAL:(SN0216815);MESH:(160487);FooDB:(FDB011812 FDB030166);PUBCHEM:(25201236 160487 281691 440989 46878403 44229189);COCONUT:(CNP0183208);METACYC:(R-COCLAURINE S-COCLAURINE);PLANTCYC:(S-COCLAURINE);CHEBI:(57581 15950 27482 58481 18417);KEGG:(C06348 C06161 C06349);DSSTox:(DTXSID60197561 DTXSID70176367);LOTUS:(Q27103066 Q15633989 Q27103156);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LVVKXRQZSRUVPY-UHFFFAOYSA-N) 138297870718 286.144 247 4.122 731120462334984590 731117597361047370 1343 +1 1 0.139 0.176 -352.770 0.995 0.064 40.030 C16H18O10 [M + Na]+ C16H18NaO10+ QJPVKEBTJJKZFP InChI=1S/C16H18O10/c1-24-9-6-7(2-4-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23) 3,4,5-trihydroxy-6-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O -0.100 102331585;162801268;54231535 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0021839);HMDB:(HMDB0041734);CHEBI:(168179);SUPERNATURAL:(SN0307253);PUBCHEM:(102331585 162801268 54231535);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 53477482 393.080 247 4.122 731120416784842883 731117597444933458 1345 +1 3 0.022 0.022 -177.696 0.035 0.292 31.110 C16H21NO10 [M + H]+ C16H22NO10+ INCBLRCTSZYSJE InChI=1S/C16H21NO10/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h13-16H,7H2,1-5H3 penta-O-acetyl-glucononitrile CC(=O)OCC(C(C(C(C#N)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C -0.300 21039623;92227197;92227198;13943246;13943249;13943252;13943253;226786;2802074 MESH:(226786);PUBCHEM:(21039623 92227197 92227198 13943246 13943249 13943252 13943253 226786 2802074);PUBMED 70 388.125 247 4.122 731120465333911973 731117597407184718 1344 +1 1 0.599 0.634 -85.515 0.999 0.819 43.666 C16H20O9 [M + Na]+ C16H20NaO9+ JWRQVQWBNRGGPK InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3 1-O-[(E)-feruloyl]-beta-D-glucose COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O -0.300 50906375;53978589;137796839;162994040;90824959;13962927;13962928;140056597;11494143;10665929;72983454 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0036938 HMDB0301952);SUPERNATURAL:(SN0177320);FooDB:(FDB000238 FDB001666);PUBCHEM:(50906375 53978589 137796839 162994040 90824959 13962927 13962928 140056597 11494143 10665929 72983454);COCONUT:(CNP0267184);METACYC:(CPD-15281);PLANTCYC:(CPD-15281);CHEBI:(81321 168886);KEGG:(C17759);DSSTox:(DTXSID501289981 DTXSID901314497);LOTUS:(Q104169944 Q27155259);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JWRQVQWBNRGGPK-UHFFFAOYSA-N) 138297870714 379.101 247 4.123 731120420131897497 731117597486876502 1346 +1 1 0.430 0.430 -160.858 1.000 1.000 66.773 C19H29NO11 [M + H]+ C19H30NO11+ VJQJJLMACGGKEN InChI=1S/C19H29NO11/c20-17(8-4-2-1-3-5-8)31-19-16(27)14(25)12(23)10(30-19)7-28-18-15(26)13(24)11(22)9(6-21)29-18/h1-5,9-19,21-27H,6-7,20H2 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(R)-amino(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC=C(C=C1)C(N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -3.500 131801329 PUBCHEM:(131801329) 2 448.182 247 4.124 731120429766213819 731117597524625242 1347 +1 1 0.007 0.007 -263.783 0.999 1.000 101.670 C13H20N4O2 [M + Na]+ C13H20N4NaO2+ KXIZTLVQHOBRKM InChI=1S/C13H20N4O2/c1-4-14-12(18)16-10-7-6-9(3)11(8-10)17-13(19)15-5-2/h6-8H,4-5H2,1-3H3,(H2,14,16,18)(H2,15,17,19) 1,1'-(4-Methyl-1,3-phenylene)bis(3-ethylurea) CCNC(=O)NC1=CC(=C(C=C1)C)NC(=O)NCC 1.721 4429487 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4429487) 67108866 287.148 247 4.125 731120432714809542 731117597566568286 1348 +1 1 0.130 0.130 -316.434 1.000 1.000 68.909 C23H31NO12 [M + H]+ C23H32NO12+ STCSTCYFNDYMLS InChI=1S/C23H31NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,9,13-21,23,25-31H,7H2,1-2H3,(H,24,32) 5''-Dihydrohygromycin A CC(C1C(C(C(O1)OC2=C(C=C(C=C2)C=C(C)C(=O)NC3C(C(C4C(C3O)OCO4)O)O)O)O)O)O -1.800 20700967;53325919;73698048;44331810;44366737 COCONUT:(CNP0199429);CHEBI:(69415);SUPERNATURAL:(SN0354593);PUBCHEM:(20700967 53325919 73698048 44331810 44366737);LOTUS:(Q27137758 Q104197626);PUBMED 271581282 514.193 248 4.126 731120437278212316 731117597604317026 1349 +1 2 0.420 0.652 -77.981 0.059 0.000 96.150 C21H32O9 [M + H3N + H]+ C21H36NO9+ CPKWYFUGBHLPGR InChI=1S/C21H32O9/c1-9-4-5-12(23)10(2)7-14-16(11(3)20(27)28-14)13(6-9)29-21-19(26)18(25)17(24)15(8-22)30-21/h4,7,11-19,21-26H,5-6,8H2,1-3H3 Hypochoeroside A CC1C2C(CC(=CCC(C(=CC2OC1=O)C)O)C)OC3C(C(C(C(O3)CO)O)O)O -0.700 157010102;163082601;163082602;163082603;163082604;163082605 COCONUT:(CNP0390448);HMDB:(HMDB0303759);TeroMol:(TKC132149 TKC202136 TKC202135 TKC029759);SUPERNATURAL:(SN0052089);FooDB:(FDB020710);PUBCHEM:(157010102 163082601 163082602 163082603 163082604 163082605);LOTUS:(Q104967623 Q104967626 Q104967625 Q104967624);KNAPSACK:(CPKWYFUGBHLPGR-UHFFFAOYSA-N) 816840730 446.239 248 4.128 731120437626339561 731117597642065766 1350 +1 1 0.185 0.185 -132.672 1.000 1.000 280.672 C15H22O4 [M + H]+ C15H23O4+ SKVBOXXEOMZDMH InChI=1S/C15H22O4/c1-9-6-11-4-5-14(3,18)12(11)15(19,7-9)8-10(2)13(16)17/h7-8,11-12,18-19H,4-6H2,1-3H3,(H,16,17) 3-(3,4-dihydroxy-3,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid CC1=CC(C2C(C1)CCC2(C)O)(C=C(C)C(=O)O)O 0.900 163004426;163004427;163004428;163004429;163004430;101893976;101893977 COCONUT:(CNP0278579);TeroMol:(TKC131550 TKC186798 TKC027793);SUPERNATURAL:(SN0348278);PUBCHEM:(163004426 163004427 163004428 163004429 163004430 101893976 101893977) 11534338 267.159 248 4.128 731120424795963568 731117597679814506 1351 +1 1 0.041 0.041 -285.751 1.000 1.000 105.019 C14H14N2O6 [M + H]+ C14H15N2O6+ UPTLHMUHWUBHKR InChI=1S/C14H14N2O6/c1-9(17)21-7-13-14(8-22-10(2)18)16(20)12-6-4-3-5-11(12)15(13)19/h3-6H,7-8H2,1-2H3 Quinoxidine CC(=O)OCC1=C([N+](=O)C2=CC=CC=C2N1[O-])COC(=O)C -0.700 24944 MESH:(24944);PUBCHEM:(24944);DSSTox:(DTXSID70143690);PUBMED:(null) 137438953542 307.093 248 4.129 731120435332055249 731117597721757550 1352 +1 1 0.048 0.048 -376.965 0.991 0.899 45.491 C23H39NO9 [M + H]+ C23H40NO9+ NNNCCZODQRUEHT InChI=1S/C23H39NO9/c1-6-7-8-9-10-11-12-13-29-23-20(24-15(2)25)22(32-18(5)28)21(31-17(4)27)19(33-23)14-30-16(3)26/h19-23H,6-14H2,1-5H3,(H,24,25) [3,4-bis(acetyloxy)-5-acetamido-6-(nonyloxy)oxan-2-yl]methyl acetate CCCCCCCCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C 3.100 124833547;124833548;124833549;16395008;102024657;125463203;98392750;3797209 COCONUT:(CNP0360156);SUPERNATURAL:(SN0250343);PUBCHEM:(124833547 124833548 124833549 16395008 102024657 125463203 98392750 3797209) 3145730 474.270 248 4.130 731120467082936771 731117597759506290 1353 +1 1 0.750 0.883 -53.235 1.000 1.000 93.943 C19H23NO3 [M + H]+ C19H24NO3+ DLDZDBDYUZLISX InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3 6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)O)OC 3.400 21149356;3014795;131858197;177088 COCONUT:(CNP0220881);SUPERNATURAL:(SN0068701);PUBCHEM:(21149356 3014795 131858197 177088);DSSTox:(DTXSID00160850 DTXSID90173631);LOTUS:(Q83043675);PUBMED:(null) 137710534722 314.176 248 4.133 731120447675891976 731117597797255030 1354 +1 1 0.033 0.033 -266.800 1.000 0.999 109.031 C14H17NO6 [M + H]+ C14H18NO6+ HMFUPJIDWUECDZ InChI=1S/C14H17NO6/c1-10(16)20-9-12(13(17)18)15(2)14(19)21-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,17,18) 3-(acetyloxy)-2-{[(benzyloxy)carbonyl](methyl)amino}propanoic acid CC(=O)OCC(C(=O)O)N(C)C(=O)OCC1=CC=CC=C1 1.100 85413180;11140969 COCONUT:(CNP0390843);PUBCHEM:(85413180 11140969) 2097154 296.114 248 4.137 731120439564108018 731117597839198074 1355 +1 1 0.640 0.785 -24.581 1.000 1.000 78.374 C27H30O16 [M + H]+ C27H31O16+ QWAZWXOCSOFIPS InChI=1S/C27H30O16/c28-6-15-20(35)23(38)26(43-27-24(39)22(37)19(34)16(7-29)42-27)25(41-15)18-12(33)5-14-17(21(18)36)11(32)4-13(40-14)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2 Meloside L C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O -1.700 21721999;9986192;163002272;13846903;44257934;44257936 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0276160);HMDB:(HMDB0029478);CHEBI:(131779);LIPIDMAPS:(LMPK12110497 LMPK12110499);SUPERNATURAL:(SN0316743);FooDB:(FDB000602);PUBCHEM:(21721999 9986192 163002272 13846903 44257934 44257936);DSSTox:(DTXSID901310776);LOTUS:(Q105229060 Q105229059);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(QWAZWXOCSOFIPS-UHFFFAOYSA-N) 140445220922 611.162 248 4.139 731120635555545921 731117597876946814 1356 +1 1 0.516 0.641 -117.357 1.000 1.000 240.679 C21H32O10 [M + H]+ C21H33O10+ HCLCMXGQPIHMSN InChI=1S/C21H32O10/c1-11(4-5-21(28)19(2)7-12(23)8-20(21,3)29-10-19)6-14(24)31-18-17(27)16(26)15(25)13(9-22)30-18/h4-6,12-13,15-18,22-23,25-28H,7-10H2,1-3H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoate CC(=CC(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC2(C3(CC(CC2(OC3)C)O)C)O -0.900 51136356;102114381;75614498 COCONUT:(CNP0086780);TeroMol:(TKC157130);SUPERNATURAL:(SN0121801);PUBCHEM:(51136356 102114381 75614498);GNPS:(CCMSLIB00000849319);PUBMED:(null) 11538498 445.208 248 4.139 731120450049868073 731117597918889858 1357 +1 1 0.047 0.047 -248.024 0.998 0.967 36.450 C14H17NO6 [M + Na]+ C14H17NNaO6+ HMFUPJIDWUECDZ InChI=1S/C14H17NO6/c1-10(16)20-9-12(13(17)18)15(2)14(19)21-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,17,18) 3-(acetyloxy)-2-{[(benzyloxy)carbonyl](methyl)amino}propanoic acid CC(=O)OCC(C(=O)O)N(C)C(=O)OCC1=CC=CC=C1 1.100 85413180;11140969 COCONUT:(CNP0390843);PUBCHEM:(85413180 11140969) 2097154 318.096 248 4.139 731120444194619645 731117597956638598 1358 +1 1 0.346 0.346 -122.484 1.000 1.000 95.175 C12H14O5 [M + H]+ C12H15O5+ ZYOPDNLIHHFGEC InChI=1S/C12H14O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14) 3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid COC1=C(C(=C(C=C1)C=CC(=O)O)OC)OC 1.777 77906426;5549419;735841;1594937;1594938;118400 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0076021);NORMAN:(NS00060390);HMDB:(HMDB0011721);PUBCHEMANNOTATIONSAFETYANDTOXIC;CHEBI:(166597);SUPERNATURAL:(SN0483760);MESH:(735841);FooDB:(FDB028405);PUBCHEM:(77906426 5549419 735841 1594937 1594938 118400);DSSTox:(DTXSID201263087);PUBCHEMANNOTATIONDRUG;PUBMED 138096672878 239.092 248 4.140 731120448611221790 731117597994387338 1359 +1 1 0.106 0.106 -287.236 1.000 0.991 80.338 C19H25NO8 [M + H]+ C19H26NO8+ RHHNTCYTVQANIZ InChI=1S/C19H25NO8/c1-11(22)20-16-18(27-13(3)24)17(26-12(2)23)15(9-21)28-19(16)25-10-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3,(H,20,22) [(3S,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)OC(=O)C)OC(=O)C 0.000 4332273;124801833;124801834;124801836;124801839;23765177;14238633;7177851;7177853;131700361;46780682;46783489;11784224;11888653;11888654;11888655;11888656 SUPERNATURAL:(SN0325355);PUBCHEM:(4332273 124801833 124801834 124801836 124801839 23765177 14238633 7177851 7177853 131700361 46780682 46783489 11784224 11888653 11888654 11888655 11888656);PUBMED:(null) 1048642 396.166 249 4.143 731120451421405492 731117598032136078 1360 +1 2 0.046 0.203 -279.545 0.159 0.615 37.186 C26H20O4 [M + H]+ C26H21O4+ DDDGBXZGYPJRKI InChI=1S/C26H20O4/c27-25(19-9-7-15-23(17-19)29-21-11-3-1-4-12-21)26(28)20-10-8-16-24(18-20)30-22-13-5-2-6-14-22/h1-18,25,27H 2-Hydroxy-1,2-bis(3-phenoxyphenyl)ethan-1-one C1=CC=C(C=C1)OC2=CC=CC(=C2)C(C(=O)C3=CC(=CC=C3)OC4=CC=CC=C4)O 6.008 3023213 NORMAN:(NS00062918);PUBCHEM:(3023213);DSSTox:(DTXSID00916738) 137439215618 397.144 249 4.143 731120452583227712 731117598074079122 1361 +1 1 0.193 0.193 -228.516 1.000 1.000 126.773 C15H17NO4 [M + H]+ C15H18NO4+ YZEYXUODTOBXBK InChI=1S/C15H17NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9H,5-8,10-11H2 1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-butene-3-one C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3 1.477 6434905;47967 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434905 47967) 67108866 276.124 249 4.143 731120459986174339 731117598111827862 1362 +1 1 0.032 0.032 -648.173 0.952 0.957 59.517 C30H39N5O9 [M + H]+ C30H40N5O9+ XZLIKUKZUUNWMG InChI=1S/C30H39N5O9/c1-17(2)15-23(29(41)34-30(42)27(18(3)4)31-20-7-9-21(10-8-20)35(43)44)33-28(40)24(32-25(37)13-14-26(38)39)16-19-5-11-22(36)12-6-19/h5-12,17-18,23-24,27,31,36H,13-16H2,1-4H3,(H,32,37)(H,33,40)(H,38,39)(H,34,41,42) Stlvpna CC(C)CC(C(=O)NC(=O)C(C(C)C)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CCC(=O)O 3.700 195929 MESH:(195929);PUBCHEM:(195929);DSSTox:(DTXSID30997777);PUBMED:(null) 137438953542 614.282 249 4.143 731120491942576657 731117598149576602 1363 +1 1 0.051 0.051 -260.138 1.000 1.000 68.755 C13H13NO3 [M + H]+ C13H14NO3+ PXEVZSYBBRKIJW InChI=1S/C13H13NO3/c15-11(14-12(16)8-9-13(14)17)7-6-10-4-2-1-3-5-10/h1-5,8-9,12,16H,6-7H2 5-hydroxy-1-(3-phenylpropanoyl)-2,5-dihydro-1H-pyrrol-2-one C1=CC=C(C=C1)CCC(=O)N2C(C=CC2=O)O 1.500 102442767;162865857 COCONUT:(CNP0129294);SUPERNATURAL:(SN0297537);PUBCHEM:(102442767 162865857);PUBMED:(null) 3145794 232.097 249 4.146 731120453036212556 731117598187325342 1364 +1 1 0.274 0.274 -147.020 1.000 1.000 226.825 C15H22O5 [M + H]+ C15H23O5+ BLUAFEHZUWYNDE InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3 Qinghosu CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C 2.800 95241550;95241553;101122418;101334102;124529304;124744765;124744766;124744767;161765297;161765302;157389098;162466807;9795754;9838675;6540821;6604424;6604614;157820064;87047378;76973565;5320405;5458876;135015786;134848015;134971778;23757058;137704955;58444242;137117746;102244786;162641895;144775102;162945834;162945835;162945836;162945837;162945838;162945839;162945840;20105830;97032071;97182159;146157641;146164563;145674524;145784172;16639405;16757886;89891540;140563973;140568111;100977866;126968694;92131722;92346530;91746672;133121282;641602;45600866;821423;45783067;60011461;60044064;60044065;60044074;73265315;129010000;129010347;12814855;12814859;12814862;12814863;129374277;89215990;89278499;141787710;89381412;93472711;131708909;132130912;13892921;13892923;11346581;139025658;98045259;98045260;98045262;98045263;98047509;98051079;98051080;98051081;98051082;98092544;98145161;98145162;98182012;98182014;98343198;88556342;10684460;10779500;10891310;59814657;2240;68827;452191;117646884;117968976;117969396;133562489;133687566;11836791;49796325;90365418;44202131;44266427;44279280;44284669;73707483;44328170;44333350;44371507;44377334;44384236;138059745;44425775;143933120;132575069;24867543 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242246);TeroMol:(TKC100990 TKC087649 TKC087103 TKC151307 TKC149386 TKC151316 TKC151321 TKC151314 TKC149384 TKC149447 TKC151313 TKC151310 TKC149430 TKC151308 TKC149414 TKC039868 TKC149453 TKC087104 TKC087108 TKC149431 TKC087116 TKC151317 TKC151312 TKC151318 TKC149423 TKC151311 TKC149405 TKC100989 TKC087118 TKC151315 TKC149448 TKC149424 TKC149452);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(68827 452191 20105830 9838675 6540821 129010000 5458876 137704955 23757058 2240 91746672);LIPIDMAPS:(LMPR0103190003);SUPERNATURAL:(SN0029029);MESH:(2240 68827 452191 5458876 20105830);PUBCHEM:(95241550 95241553 101122418 101334102 124529304 124744765 124744766 124744767 161765297 161765302 157389098 162466807 9795754 9838675 6540821 6604424 6604614 157820064 87047378 76973565 5320405 5458876 135015786 134848015 134971778 23757058 137704955 58444242 137117746 102244786 162641895 144775102 162945834 162945835 162945836 162945837 162945838 162945839 162945840 20105830 97032071 97182159 146157641 146164563 145674524 145784172 16639405 16757886 89891540 140563973 140568111 100977866 126968694 92131722 92346530 91746672 133121282 641602 45600866 821423 45783067 60011461 60044064 60044065 60044074 73265315 129010000 129010347 12814855 12814859 12814862 12814863 129374277 89215990 89278499 141787710 89381412 93472711 131708909 132130912 13892921 13892923 11346581 139025658 98045259 98045260 98045262 98045263 98047509 98051079 98051080 98051081 98051082 98092544 98145161 98145162 98182012 98182014 98343198 88556342 10684460 10779500 10891310 59814657 2240 68827 452191 117646884 117968976 117969396 133562489 133687566 11836791 49796325 90365418 44202131 44266427 44279280 44284669 73707483 44328170 44333350 44371507 44377334 44384236 138059745 44425775 143933120 132575069 24867543);GNPS:(CCMSLIB00000078082);COCONUT:(CNP0216348);NORMAN:(NS00010623 NS00077502);METACYC:(CPD-7561);PLANTCYC:(CPD-7561);CHEBI:(181471 182445 94623 223316 182769);KEGG:(C09538);DSSTox:(DTXSID201045126 DTXSID2040652 DTXSID20860789 DTXSID501045125 DTXSID70356309 DTXSID901045127 DTXSID90444833);LOTUS:(Q104246822 Q115966786 Q82135574 Q104938169 Q426921);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BLUAFEHZUWYNDE-UHFFFAOYSA-N) 139988441470 283.155 249 4.147 731120466801918391 731117598229268386 1365 +1 1 0.265 0.448 -110.314 0.997 0.935 30.165 C17H22O10 [M + Na]+ C17H22NaO10+ XRKBRPFTFKKHEF InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3 1-O-Sinapoyl-Beta-D-Glucose COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O -0.300 50906160;5280406;4628123;162971001;6168296;165362363;13787030;439429;91298319 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0041175 HMDB0302379);SUPERNATURAL:(SN0438040);MESH:(5280406);FooDB:(FDB004337 FDB021066 FDB030252);PUBCHEM:(50906160 5280406 4628123 162971001 6168296 165362363 13787030 439429 91298319);COCONUT:(CNP0242569);METACYC:(1-O-SINAPOYL-BETA-D-GLUCOSE);PLANTCYC:(1-O-SINAPOYL-BETA-D-GLUCOSE);CHEBI:(16546 168021 18428);KEGG:(C01175);DSSTox:(DTXSID001316965);LOTUS:(Q105340531 Q27101966 Q110183757);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XRKBRPFTFKKHEF-UHFFFAOYSA-N) 138297870718 409.111 249 4.147 731120463769436569 731117598267017126 1366 +1 1 0.127 0.127 -372.535 1.000 1.000 58.912 C15H19NO6 [M + H]+ C15H20NO6+ AQYVBRADYQRCEE InChI=1S/C15H19NO6/c1-10(15(20)21)7-9-22-12-4-2-11(3-5-12)14(19)16-8-6-13(17)18/h2-5,10H,6-9H2,1H3,(H,16,19)(H,17,18)(H,20,21) Sporovexin C CC(CCOC1=CC=C(C=C1)C(=O)NCCC(=O)O)C(=O)O 1.100 162957734;162957735;475769 COCONUT:(CNP0228675);SUPERNATURAL:(SN0012997);PUBCHEM:(162957734 162957735 475769);LOTUS:(Q104917175 Q77520585 Q104917176);PUBMED:(null);KNAPSACK:(AQYVBRADYQRCEE-UHFFFAOYSA-N) 271581266 310.129 249 4.148 731120456400044386 731117598308960170 1367 +1 1 0.863 0.961 -17.632 1.000 1.000 201.248 C11H12O5 [M + H]+ C11H13O5+ PCMORTLOPMLEFB InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) Sinapinate COC1=CC(=CC(=C1O)OC)C=CC(=O)O 1.500 16109943;129711653;637775;90861324;1549091;11356559;10743;54710960;54725814;54733734 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0032616 HMDB0034069);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637775 1549091 10743);SUPERNATURAL:(SN0281683);MESH:(10743 637775 1549091);FooDB:(FDB010557 FDB012318 FDB031174);PUBCHEM:(16109943 129711653 637775 90861324 1549091 11356559 10743 54710960 54725814 54733734);GNPS:(CCMSLIB00000077199 CCMSLIB00000078889 CCMSLIB00003138211);COCONUT:(CNP0195904);NORMAN:(NS00015085);PLANTCYC:(SINAPATE);CHEBI:(76350 15714 77131 30023);KEGG:(C00482);DSSTox:(DTXSID401316824 DTXSID40862129);LOTUS:(Q27146675 Q417527 Q27145906);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(PCMORTLOPMLEFB-UHFFFAOYSA-N) 138503655806 225.076 249 4.148 731120495109276188 731117598346708910 1368 +1 1 0.450 0.625 -98.801 1.000 1.000 89.519 C20H23NO5 [M + H]+ C20H24NO5+ AGIAQPIYGHUVMY InChI=1S/C20H23NO5/c1-21(23)8-7-12-10-15(25-3)20(26-4)18-16(12)13(21)9-11-5-6-14(24-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 Isocorydine N-oxide C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)[O-] 2.500 76960010;71587071;13895181 SUPERNATURAL:(SN0004884);PUBCHEM:(76960010 71587071 13895181);DSSTox:(DTXSID30180066);LOTUS:(Q104911775 Q27258862 Q110080587) 137708437506 358.165 249 4.149 731120470727786959 731117598384457650 1369 +1 1 0.539 0.539 -237.580 1.000 1.000 89.693 C15H19NO4 [M + H]+ C15H20NO4+ LEWMQCAPBAEVIL InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17) N-allyl-3-(3,4,5-trimethoxy-phenyl)-acrylamide COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C 2.200 6444575;202381 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6444575 202381) 83886082 278.139 249 4.150 731120475685454298 731117598430594998 1370 +1 1 0.265 0.265 -129.661 0.997 0.981 35.048 C20H30O11 [M + Na]+ C20H30NaO11+ HZXRNOMGYORDSW InChI=1S/C20H30O11/c1-27-13-6-11(4-3-5-21)7-14(28-2)19(13)30-12(8-22)10-29-20-18(26)17(25)16(24)15(9-23)31-20/h3-4,6-7,12,15-18,20-26H,5,8-10H2,1-2H3 COC1=CC(=CC(=C1OC(CO)COC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO -0.932 LOTUS:(Q113103928) 268435456 469.169 249 4.151 731120496816357927 731117598468343738 1371 +1 1 0.840 0.957 -28.346 1.000 1.000 164.918 C11H12O5 [M - H2O + H]+ C11H11O4+ PCMORTLOPMLEFB InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) Sinapinate COC1=CC(=CC(=C1O)OC)C=CC(=O)O 1.500 16109943;129711653;637775;90861324;1549091;11356559;10743;54710960;54725814;54733734 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0032616 HMDB0034069);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637775 1549091 10743);SUPERNATURAL:(SN0281683);MESH:(10743 637775 1549091);FooDB:(FDB010557 FDB012318 FDB031174);PUBCHEM:(16109943 129711653 637775 90861324 1549091 11356559 10743 54710960 54725814 54733734);GNPS:(CCMSLIB00000077199 CCMSLIB00000078889 CCMSLIB00003138211);COCONUT:(CNP0195904);NORMAN:(NS00015085);PLANTCYC:(SINAPATE);CHEBI:(76350 15714 77131 30023);KEGG:(C00482);DSSTox:(DTXSID401316824 DTXSID40862129);LOTUS:(Q27146675 Q417527 Q27145906);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(PCMORTLOPMLEFB-UHFFFAOYSA-N) 138503655806 207.066 249 4.154 731120477988127205 731117598510286782 1372 +1 1 0.033 0.033 -411.082 0.995 0.992 32.240 C23H27NO11 [M + Na]+ C23H27NNaO11+ BSOLHSZWRMTETL InChI=1S/C23H27NO11/c1-2-13-14(6-5-12-4-3-7-24(8-12)9-17(26)27)15(21(31)32)11-33-22(13)35-23-20(30)19(29)18(28)16(10-25)34-23/h2-8,11,13-14,16,18-20,22-23,25,28-30H,1,9-10H2,(H-,26,27,31,32)/p+1 4-[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=C[N+](=CC=C3)CC(=O)O -0.300 76372246;76372925;56598338;56599871 TeroMol:(TKC020843);CHEBI:(69649);SUPERNATURAL:(SN0034287);PUBCHEM:(76372246 76372925 56598338 56599871);LOTUS:(Q27137990 Q110172876);PUBMED:(null) 277872738 516.149 249 4.156 731120490843668998 731117598548035522 1373 +1 1 0.073 0.073 -478.620 0.951 0.929 47.653 C18H24N2O7S [M + H]+ C18H25N2O7S+ KOPZPEQZIZDBKX InChI=1S/C18H24N2O7S/c1-27-15-9-11(4-6-14(15)21)3-2-8-28-10-13(18(25)26)20-16(22)7-5-12(19)17(23)24/h2-4,6,9,12-13,21H,5,7-8,10,19H2,1H3,(H,20,22)(H,23,24)(H,25,26) 2-amino-4-[(1-carboxy-2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]sulfanyl}ethyl)carbamoyl]butanoic acid COC1=C(C=CC(=C1)C=CCSCC(C(=O)O)NC(=O)CCC(C(=O)O)N)O -1.700 50907807;75579250;91462936;72721515 COCONUT:(CNP0133361);SUPERNATURAL:(SN0191242);PUBCHEM:(50907807 75579250 91462936 72721515);PUBMED:(null) 3145794 413.139 249 4.157 731120638294426444 731117598585784262 1374 +1 1 0.489 0.489 -199.912 1.000 0.997 135.850 C16H16O9 [M + H]+ C16H17O9+ ITENTBHADJNDDH InChI=1S/C16H16O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,19,21,24H,6-7H2,(H,22,23) 3-{[3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=O)C(=O)C=C2)O)O -1.700 101104634;163028953;101929306;92002858;131750865;73759913 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0307109);HMDB:(HMDB0029383);CHEBI:(168246);SUPERNATURAL:(SN0154663);FooDB:(FDB000460);PUBCHEM:(101104634 163028953 101929306 92002858 131750865 73759913);DSSTox:(DTXSID001035381);LOTUS:(Q105119994);PUBCHEMANNOTATIONDRUG:(null) 138297737258 353.087 249 4.157 731120487752466928 731117598627727306 1375 +1 1 0.846 0.846 -187.455 1.000 1.000 53.730 C15H17NO5 [M + H]+ C15H18NO5+ SETZGALTVSOSTO InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20) 1-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O 1.500 7097591;7097592;71963909;71965077;44667212;11876984;11876985 COCONUT:(CNP0212961);SUPERNATURAL:(SN0343527);PUBCHEM:(7097591 7097592 71963909 71965077 44667212 11876984 11876985) 3145730 292.119 249 4.158 731120643113681802 731117598665476046 1376 +1 1 0.056 0.056 -112.488 1.000 1.000 75.934 C30H20O8 [M + K]+ C30H20KO8+ RMZXQLQRPSDETR InChI=1S/C30H20O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,31-38H,1-2H3 CC1=CC2=C3C4=C5C=C(C=C(C5=C(C6=C(C=C(C(=C46)C7=C3C(=C(C=C7O)O)C(=C2C(=C1)O)O)O)O)O)O)C 7.200 54275333 PUBCHEM:(54275333) 2 547.079 250 4.160 731120521743106668 731117598740973526 1378 +1 1 0.028 0.028 -479.927 0.998 0.817 60.041 C23H27NO11 [M - H2O + H]+ C23H26NO10+ BSOLHSZWRMTETL InChI=1S/C23H27NO11/c1-2-13-14(6-5-12-4-3-7-24(8-12)9-17(26)27)15(21(31)32)11-33-22(13)35-23-20(30)19(29)18(28)16(10-25)34-23/h2-8,11,13-14,16,18-20,22-23,25,28-30H,1,9-10H2,(H-,26,27,31,32)/p+1 4-[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=C[N+](=CC=C3)CC(=O)O -0.300 76372246;76372925;56598338;56599871 TeroMol:(TKC020843);CHEBI:(69649);SUPERNATURAL:(SN0034287);PUBCHEM:(76372246 76372925 56598338 56599871);LOTUS:(Q27137990 Q110172876);PUBMED:(null) 277872738 476.156 250 4.160 731120645961614240 731117598703224786 1377 +1 1 0.087 0.087 -285.693 1.000 0.999 31.668 C23H27NO11 [M + H]+ C23H28NO11+ PVMWAAOZAANCRE InChI=1S/C23H27NO11/c1-6-19(29)24-16-9-7-8-10-17(16)34-23-22(33-15(5)28)21(32-14(4)27)20(31-13(3)26)18(35-23)11-30-12(2)25/h6-10,18,20-23H,1,11H2,2-5H3,(H,24,29) 2,3,4,6-tetra-O-acetyl-beta-d-galactopyranosyloxyphenyl acrylamide CC(=O)OCC1C(C(C(C(O1)OC2=CC=CC=C2NC(=O)C=C)OC(=O)C)OC(=O)C)OC(=O)C 1.300 157660043;157660045 PUBCHEM:(157660043 157660045) 2 494.167 250 4.160 731120488826208763 731117598778722266 1379 +1 1 0.025 0.025 -304.891 1.000 1.000 72.820 C14H21N3O4 [M + H]+ C14H22N3O4+ SPNQRCTZKIBOAX InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 Butralin CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-] 5.100 76956338;76956339;36565 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0249470);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(36565);SUPERNATURAL:(SN0351899);HSDB:(33629-47-9);MESH:(36565);PUBCHEM:(76956338 76956339 36565);NORMAN:(NS00000101);CHEBI:(81847);KEGG:(C18582);DSSTox:(DTXSID3032337);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137561899886 296.161 250 4.163 731120651523261400 731117598820665310 1380 +1 2 0.028 0.028 -547.711 0.030 0.977 68.114 C22H25N5O7S [M + H]+ C22H26N5O7S+ JVLJGXUDTPNXKM InChI=1S/C22H25N5O7S/c1-22(2)14(20(32)33)27-16(29)13(19(27)35-22)23-15(28)12(11-7-5-4-6-8-11)24-21(34)26-10-9-25(3)17(30)18(26)31/h4-8,12-14,19H,9-10H2,1-3H3,(H,23,28)(H,24,34)(H,32,33) (6R)-3,3-dimethyl-6-[[(2R)-2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2,3,4,5,6-pentadeuteriophenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C(=O)C4=O)C)C(=O)O)C -0.753 3042450;166031187;13243785;13243787 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3042450 166031187 13243785 13243787);DSSTox:(DTXSID90975132) 137506062338 504.154 250 4.165 731120497797825075 731117598858414050 1381 +1 1 0.175 0.175 -95.341 1.000 0.988 18.075 C17H30O10 [M + Na]+ C17H30NaO10+ QZJHREOKMZFHTH InChI=1S/C17H30O10/c1-2-3-22-4-5-23-6-7-24-8-9-25-10-11-26-17-16(21)15(20)14(19)13(12-18)27-17/h1,13-21H,3-12H2 Propargyl-PEG5-beta-D-glucose C#CCOCCOCCOCCOCCOC1C(C(C(C(O1)CO)O)O)O -2.500 154703145;86580399;125041248;125041249;146025996 PUBCHEM:(154703145 86580399 125041248 125041249 146025996) 2 417.174 250 4.166 731120657667916817 731117598896162790 1382 +1 1 0.161 0.161 -309.658 1.000 0.989 95.764 C23H27N3O6 [M + H]+ C23H28N3O6+ YTRBQAQSUDSIQE InChI=1S/C23H27N3O6/c24-17(11-12-20(27)28)21(29)25-18(13-15-7-3-1-4-8-15)22(30)26-19(23(31)32)14-16-9-5-2-6-10-16/h1-10,17-19H,11-14,24H2,(H,25,29)(H,26,30)(H,27,28)(H,31,32) 4-Amino-5-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CCC(=O)O)N 1.384 67702873;18220387 CHEBI:(163159);PUBCHEM:(67702873 18220387) 34 442.198 250 4.167 731120692392559811 731117598933911530 1383 +1 1 0.105 0.105 -389.781 1.000 0.999 74.693 C22H27NO13 [M + H]+ C22H28NO13+ HTBFXEZQSDAXFZ InChI=1S/C22H28NO13/c1-8-14(24)16(26)18(28)20(33-8)32-7-12-15(25)17(27)19(29)21(35-12)34-10-5-3-4-9-11(6-23-13(9)10)36-22(30)31-2/h3-6,8,12,14-21,24-29H,7H2,1-2H3/q+1 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=CC4=C3N=CC4=[O+]C(=O)OC)O)O)O)O)O)O 0.000 SUPERNATURAL:(SN0134674) 1048576 514.157 251 4.177 731120526449115778 731117598971660270 1384 +1 1 0.011 0.011 -392.493 1.000 1.000 86.051 C20H23NO6 [M + H]+ C20H24NO6+ RTKHBSGYCJKCSY InChI=1S/C20H23NO6/c1-3-25-15-8-10-16(11-9-15)26-13-12-21-19(22)14-27-18-7-5-4-6-17(18)20(23)24-2/h4-11H,3,12-14H2,1-2H3,(H,21,22) methyl 2-({[2-(4-ethoxyphenoxy)ethyl]carbamoyl}methoxy)benzoate CCOC1=CC=C(C=C1)OCCNC(=O)COC2=CC=CC=C2C(=O)OC 3.100 8225284 COCONUT:(CNP0345527);SUPERNATURAL:(SN0334799);PUBCHEM:(8225284) 3145730 374.161 251 4.177 731120542974673588 731117599013603314 1385 +1 1 0.245 0.245 -224.568 1.000 1.000 49.348 C13H15NO5 [M + H]+ C13H16NO5+ PVFYINWNSJDUSZ InChI=1S/C13H15NO5/c1-3-18-12(16)8-14-13(17)10-4-6-11(7-5-10)19-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,17) ethyl 2-{[4-(acetyloxy)phenyl]formamido}acetate CCOC(=O)CNC(=O)C1=CC=C(C=C1)OC(=O)C 1.359 4266834 COCONUT:(CNP0009862);SUPERNATURAL:(SN0296081);PUBCHEM:(4266834) 3145730 266.103 251 4.179 731120499026756158 731117599051352054 1386 +1 2 0.039 0.039 -808.627 0.035 0.138 167.478 C29H41N3O8S [M + Na]+ C29H41N3NaO8S+ RTQZESJLDDKIAO InChI=1S/C29H41N3O8S/c1-19(2)15-32(41(35,36)22-12-10-21(37-4)11-13-22)16-25(33)23(14-20-8-6-5-7-9-20)31-29(34)40-26-18-39-28-27(26)24(30-3)17-38-28/h5-13,19,23-28,30,33H,14-18H2,1-4H3,(H,31,34) (3r,3as,4r,6ar)-4-(Methylamino)hexahydrofuro[2,3-B]furan-3-Yl [(2s,3r)-3-Hydroxy-4-{[(4-Methoxyphenyl)sulfonyl](2-Methylpropyl)amino}-1-Phenylbutan-2-Yl]carbamate CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2C(CO3)NC)O)S(=O)(=O)C4=CC=C(C=C4)OC 2.900 91864558 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(91864558);PUBMED:(null) 16777282 614.249 251 4.181 731120634209174326 731117599093295098 1387 +1 1 0.066 0.066 -222.155 1.000 0.950 166.248 C16H29NO8 [M + H]+ C16H30NO8+ UOOZYEUJQMGVEI InChI=1S/C16H29NO8/c1-10(8-18)7-17-11(2)3-4-23-5-6-24-16-15(22)14(21)13(20)12(9-19)25-16/h8,10,12-17,19-22H,2-7,9H2,1H3 (2S)-2-methyl-3-[4-[2-[(3R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]but-1-en-2-ylamino]propanal CC(CNC(=C)CCOCCOC1C(C(C(C(O1)CO)O)O)O)C=O -1.300 160176440 PUBCHEM:(160176440) 2 364.197 251 4.181 731120547307389631 731117599131043838 1388 +1 2 0.395 0.395 -205.033 0.333 0.124 58.353 C18H17NO3 [M + H]+ C18H18NO3+ UNALZVYBWFUPTL InChI=1S/C18H17NO3/c1-20-15-6-4-12(5-7-15)14-8-13-9-17(21-2)18(22-3)10-16(13)19-11-14/h4-11H,1-3H3 6,7-Dimethoxy-3-(4-methoxy-phenyl)-quinoline COC1=CC=C(C=C1)C2=CN=C3C=C(C(=CC3=C2)OC)OC 3.700 9882618 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(9882618);PUBMED:(null) 16777282 296.129 251 4.184 731120528474964640 731117599168792578 1389 +1 1 0.009 0.009 -323.454 1.000 0.999 143.469 C17H16N2O9 [M + H]+ C17H17N2O9+ PIDRTXVYZCBUPX InChI=1S/C17H16N2O9/c1-25-13-5-9(11(18(21)22)7-15(13)27-3)17(20)10-6-14(26-2)16(28-4)8-12(10)19(23)24/h5-8H,1-4H3 Bis(4,5-dimethoxy-2-nitrophenyl)methanone COC1=C(C=C(C(=C1)C(=O)C2=CC(=C(C=C2[N+](=O)[O-])OC)OC)[N+](=O)[O-])OC 2.800 19591644 PUBCHEM:(19591644) 2 393.094 251 4.185 731120623144600333 731117599210735622 1390 +1 1 0.272 0.237 -127.261 1.000 1.000 172.211 C13H23NO3S [M + H]+ C13H24NO3S+ CTAXBZVJKUKVFH InChI=1S/C13H23NO3S/c1-3-10-4-6-11(7-5-10)18-8-12(13(16)17)14-9(2)15/h10-12H,3-8H2,1-2H3,(H,14,15)(H,16,17) (2R)-2-acetamido-3-(4-ethylcyclohexyl)sulfanylpropanoic acid CCC1CCC(CC1)SCC(C(=O)O)NC(=O)C 2.400 64748507;107774698 PUBCHEM:(64748507 107774698) 2 274.147 251 4.186 731120504101864009 731117599256872970 1391 +1 1 0.406 0.406 -180.436 1.000 0.438 131.189 C17H33NO10 [M + H]+ C17H34NO10+ CAEDWHXKVRBMQP InChI=1S/C17H33NO10/c1-8-10(20)12(22)13(23)17(26-8)28-15-11(21)9(7-19)27-16(14(15)24)25-6-4-2-3-5-18/h8-17,19-24H,2-7,18H2,1H3 alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]5NH2 CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCCCCN)CO)O)O)O)O -3.000 71816584 CHEBI:(131885);PUBCHEM:(71816584) 34 412.219 251 4.188 731120510410097238 731117599294621710 1392 +1 1 0.879 0.949 -18.805 1.000 0.709 151.398 C18H21NO3 [M + H]+ C18H22NO3+ BOKVLBSSPUTWLV InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3 1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC 3.000 6971065;6971067;10859591;440584;440595;2752274 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0060319);SUPERNATURAL:(SN0031072);FooDB:(FDB030172);PUBCHEM:(6971065 6971067 10859591 440584 440595 2752274);COCONUT:(CNP0181011);METACYC:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);PLANTCYC:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);CHEBI:(57993 16387 57755 17041);KEGG:(C05243 C05176);DSSTox:(DTXSID80198974 DTXSID90955772);LOTUS:(Q27102185 Q27101882 Q104253177);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BOKVLBSSPUTWLV-UHFFFAOYSA-N) 138297870714 300.160 251 4.189 731120513979449953 731117599340759058 1393 +1 1 0.145 0.145 -269.737 0.999 1.000 117.220 C16H19NO9 [M + H]+ C16H20NO9+ GJXGLYODFWLYHO InChI=1S/C16H19NO9/c18-5-9-12(21)13(22)14(23)16(26-9)25-8-3-1-2-6-7(4-10(19)20)15(24)17-11(6)8/h1-3,7,9,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20) 7-Hydroxy-2-Oxindole-3-Acetic Acid Beta-D-Glucoside C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C2CC(=O)O -1.900 53842207;91820531;25203466;44159515 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0402651);METACYC:(7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO);PLANTCYC:(7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO);CHEBI:(136944);SUPERNATURAL:(SN0107681);PUBCHEM:(53842207 91820531 25203466 44159515);LOTUS:(Q105106963);PUBCHEMANNOTATIONDRUG 322045986 370.114 252 4.192 731120524603622007 731117599378507798 1394 +1 1 0.008 0.008 -469.580 0.999 0.999 79.417 C15H22N4O8S [M + K]+ C15H22KN4O8S+ SBRXWELLQZNBEV InChI=1S/C15H22N4O8S/c1-9-6-18-12(7-17(9)15(22)23)11(5-16-18)19(10(2)14(21)27-4)28(24,25)8-13(20)26-3/h5,9-10H,6-8H2,1-4H3,(H,22,23) (6S)-3-[(2-methoxy-2-oxoethyl)sulfonyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid CC1CN2C(=C(C=N2)N(C(C)C(=O)OC)S(=O)(=O)CC(=O)OC)CN1C(=O)O -0.800 139389866;139389867 PUBCHEM:(139389866 139389867) 2 457.078 252 4.195 731120609542472417 731117599433033754 1395 +1 1 0.038 0.053 -82.550 1.000 0.500 26.785 C11H18O9 [M - H4O2 + H]+ C11H15O7+ MDHZAFUATLVBMS InChI=1S/C11H18O9/c1-5(6(14)2-12)11(19)20-4-8(16)10(18)9(17)7(15)3-13/h3,6-10,12,14-18H,1-2,4H2 6-Tuliposide B C=C(C(CO)O)C(=O)OCC(C(C(C(C=O)O)O)O)O -3.800 163029222;163029223 COCONUT:(CNP0307403);SUPERNATURAL:(SN0222538);PUBCHEM:(163029222 163029223);DSSTox:(DTXSID201208574);LOTUS:(Q105161746);KNAPSACK:(MDHZAFUATLVBMS-UHFFFAOYSA-N) 137710534674 259.081 252 4.198 731120527329919630 731117599470782494 1396 +1 1 0.344 0.344 -210.651 1.000 0.287 161.741 C18H29NO10 [M + H]+ C18H30NO10+ YSXLBDPXAHCHGR InChI=1S/C18H29NO10/c20-7-11(23)17(13(24)10(22)6-19-9-4-2-1-3-5-9)29-18-16(27)15(26)14(25)12(8-21)28-18/h1-5,10-27H,6-8H2 (2R,3R,4R,5S)-6-anilino-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol C1=CC=C(C=C1)NCC(C(C(C(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O -2.300 67808311 PUBCHEM:(67808311) 2 420.187 252 4.203 731120632216879908 731117599525308450 1397 +1 1 0.286 0.374 -84.084 0.999 0.971 43.943 C18H26O10 [M + Na]+ C18H26NaO10+ WOGBNISMMIOPAZ InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2 Baxgp C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)O)O -1.690 14730864;163084519;163084520;163084521;163084514;163084515;163084516;163084517;163084518;163193773;102195016;71511240;131248;164628772;90469679 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0041190);SUPERNATURAL:(SN0415572);MESH:(131248);FooDB:(FDB021087);PUBCHEM:(14730864 163084519 163084520 163084521 163084514 163084515 163084516 163084517 163084518 163193773 102195016 71511240 131248 164628772 90469679);COCONUT:(CNP0394882);METACYC:(CPD-14734);PLANTCYC:(CPD-14734);CHEBI:(136548);DSSTox:(DTXSID90156646);LOTUS:(Q105309489 Q83024763 Q105309483 Q105309488 Q105309486);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WOGBNISMMIOPAZ-UHFFFAOYSA-N) 138297870462 425.143 252 4.204 731120529120887467 731117599571445798 1398 +1 1 0.020 0.020 -454.065 0.995 0.997 54.512 C21H29N5O6 [M + H]+ C21H30N5O6+ YNBHAPKHWDNTMZ InChI=1S/C21H29N5O6/c1-3-31-18(27)14-25-10-8-24(9-11-25)12-17-13-26(21(29)32-17)16-6-4-15(5-7-16)19(22)23-20(28)30-2/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23,28) ethyl 2-[4-[[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate CCOC(=O)CN1CCN(CC1)CC2CN(C(=O)O2)C3=CC=C(C=C3)C(=NC(=O)OC)N 1.600 67173777;9824864;9824865;69835227;135565976;88015834;140441090;140441230;54516947;44317738;44317739 PUBCHEMANNOTATIONBIO:(null);MESH:(135565976 140441090);PUBCHEM:(67173777 9824864 9824865 69835227 135565976 88015834 140441090 140441230 54516947 44317738 44317739);PUBMED:(null) 16777286 448.218 252 4.204 731120614860849900 731117599613388842 1399 +1 1 0.074 0.074 -339.133 0.986 0.985 102.826 C17H23NO9S [M + K]+ C17H23KNO9S+ DHXNDDNJEXEDPM InChI=1S/C17H23NO9S/c1-17(2)6(3-7(20)9-13(17)28-15(25)14(24)18-9)5-26-16-12(23)11(22)10(21)8(4-19)27-16/h3,8,10-12,15-16,19,21-23,25H,4-5H2,1-2H3,(H,18,24) 2-hydroxy-8,8-dimethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5,8-tetrahydro-2H-1,4-benzothiazine-3,5-dione CC1(C(=CC(=O)C2=C1SC(C(=O)N2)O)COC3C(C(C(C(O3)CO)O)O)O)C -2.100 163068291;163068292 COCONUT:(CNP0360066);SUPERNATURAL:(SN0066204);PUBCHEM:(163068291 163068292);LOTUS:(Q104980966) 271581186 456.072 252 4.205 731120588357042890 731117599655331886 1400 +1 1 0.066 0.092 -108.205 1.000 0.999 88.174 C11H18O9 [M + H]+ C11H19O9+ MDHZAFUATLVBMS InChI=1S/C11H18O9/c1-5(6(14)2-12)11(19)20-4-8(16)10(18)9(17)7(15)3-13/h3,6-10,12,14-18H,1-2,4H2 6-Tuliposide B C=C(C(CO)O)C(=O)OCC(C(C(C(C=O)O)O)O)O -3.800 163029222;163029223 COCONUT:(CNP0307403);SUPERNATURAL:(SN0222538);PUBCHEM:(163029222 163029223);DSSTox:(DTXSID201208574);LOTUS:(Q105161746);KNAPSACK:(MDHZAFUATLVBMS-UHFFFAOYSA-N) 137710534674 295.103 252 4.205 731120638340563798 731117599693080626 1401 +1 1 0.065 0.074 -277.331 1.000 1.000 80.726 C19H21NO6 [M + H]+ C19H22NO6+ UTMBJMONAMBFJU InChI=1S/C19H21NO6/c1-25-17-9-12(3-6-14(17)21)4-8-19(24)20-11-16(23)13-5-7-15(22)18(10-13)26-2/h3-10,16,21-23H,11H2,1-2H3,(H,20,24) N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide COC1=C(C=CC(=C1)C=CC(=O)NCC(C2=CC(=C(C=C2)O)OC)O)O 1.923 163185762;102169551;162863275;162863276;162863277;45359762 COCONUT:(CNP0126595);SUPERNATURAL:(SN0379686);PUBCHEM:(163185762 102169551 162863275 162863276 162863277 45359762);LOTUS:(Q105278869) 271581186 360.144 253 4.208 731120596829536982 731117599735023670 1402 +1 1 0.097 0.097 -228.769 1.000 0.986 69.519 C16H15NO6 [M + H]+ C16H16NO6+ INJNHVCOQAARDV InChI=1S/C16H15NO6/c1-22-11-3-5-12(6-4-11)23-9-15(19)17-14-7-2-10(18)8-13(14)16(20)21/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21) 5-Hydroxy-2-{[(4-methoxyphenoxy)acetyl]amino}benzoic acid COC1=CC=C(C=C1)OCC(=O)NC2=C(C=C(C=C2)O)C(=O)O 2.500 674068 SUPERNATURAL:(SN0150207);PUBCHEM:(674068) 1048578 318.098 253 4.210 731120620552520439 731117599772772410 1403 +1 2 0.065 0.065 -246.687 0.240 0.143 2.811 C19H22N4O6 [M + K]+ C19H22KN4O6+ QJHPPMVGCPUVAD InChI=1S/C19H22N4O6/c1-24-22(25-2)15-5-9-17(10-6-15)28-19-13-14-21(20-19)29-18-11-7-16(8-12-18)23(26-3)27-4/h5-14H,1-4H3 4-[1-[4-(dimethoxyamino)phenoxy]pyrazol-3-yl]oxy-N,N-dimethoxyaniline CON(C1=CC=C(C=C1)OC2=NN(C=C2)OC3=CC=C(C=C3)N(OC)OC)OC 4.500 21248613 PUBCHEM:(21248613) 2 441.116 253 4.210 731120640156697461 731117599806326846 1404 +1 1 0.291 0.777 -223.640 1.000 1.000 86.958 C16H21NO5 [M + H]+ C16H22NO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 308.150 253 4.212 731120622981022466 731117599848269890 1405 +1 4 0.061 0.184 -213.616 0.091 0.052 49.664 C27H22O6 [M + H]+ C27H23O6+ RYWPHFHPDDCDJV InChI=1S/C27H22O6/c1-3-18-5-7-19(8-6-18)16-31-22-13-14-23-24(15-22)32-17-25(26(23)28)33-21-11-9-20(10-12-21)27(29)30-4-2/h3,5-15,17H,1,4,16H2,2H3 ethyl 4-({7-[(4-ethenylphenyl)methoxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate CCOC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)OCC4=CC=C(C=C4)C=C 5.700 1802695 COCONUT:(CNP0151892);SUPERNATURAL:(SN0339009);PUBCHEM:(1802695) 3145730 443.149 253 4.214 731120629159232284 731117599886018630 1406 +1 1 0.100 0.100 -141.546 1.000 1.000 171.693 C17H25NO10 [M + H]+ C17H26NO10+ MPLFVRVLIXNRPH InChI=1S/C17H25NO10/c1-8(2)18-28-17-16(26-12(6)22)15(25-11(5)21)14(24-10(4)20)13(27-17)7-23-9(3)19/h13-17H,7H2,1-6H3 [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propan-2-ylideneamino)oxyoxan-2-yl]methyl acetate CC(=NOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C -0.434 6518397;16758246 PUBCHEM:(6518397 16758246) 2 404.156 253 4.216 731120646292964267 731117599927961674 1407 +1 6 0.052 0.048 -274.753 0.019 0.066 12.956 C30H18F5N3O5 [M + K]+ C30H18F5KN3O5+ STPAFDFRRHSMME InChI=1S/C30H18F5N3O5/c31-20-12-21(24-2-1-3-25(37-24)38-27(30(33,34)35)22(14-36-38)29(41)42)26(23(32)13-20)43-15-16-4-6-17(7-5-16)18-8-10-19(11-9-18)28(39)40/h1-14H,15H2,(H,39,40)(H,41,42) 1-[6-[2-[[4-(4-Carboxyphenyl)phenyl]methoxy]-3,5-difluorophenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid C1=CC(=NC(=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F)C3=C(C(=CC(=C3)F)F)OCC4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O 6.100 89570758 PUBCHEM:(89570758) 2 634.077 253 4.217 731120653649773555 731117599965710414 1408 +1 1 0.066 0.066 -457.381 0.999 0.919 104.509 C24H35NO9 [M + H]+ C24H36NO9+ FKPODEFTCJTHKY InChI=1S/C24H35NO9/c1-3-31-19-9-13(18-10-15(25-12(2)27)14-5-4-6-16(14)32-18)7-8-17(19)33-24-23(30)22(29)21(28)20(11-26)34-24/h7-9,14-16,18,20-24,26,28-30H,3-6,10-11H2,1-2H3,(H,25,27) N-[(2S,4S,4aR,7aS)-2-[3-ethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide CCOC1=C(C=CC(=C1)C2CC(C3CCCC3O2)NC(=O)C)OC4C(C(C(C(O4)CO)O)O)O 0.500 110154032;110154033 PUBCHEM:(110154032 110154033) 2 482.239 253 4.217 731120643315008405 731117600003459154 1409 +1 1 0.064 0.136 -92.826 1.000 0.999 35.804 C27H30O15 [M + Na]+ C27H30NaO15+ FIAAVMJLAGNUKW InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2 Violantin C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O -2.300 95223013;95223015;95223017;95223018;124871068;124871069;124871070;162467883;5315476;154497665;134729580;22524632;69542256;162845814;162845815;162845816;162845817;162845818;162845819;162845820;162845821;162845822;162845823;162845824;162845825;162845826;162845827;162845828;162845829;162845830;162845831;89598106;3084407;99933040;129320472;13338921;13338922;13338924;133809;442664;44184146;44184308;44257674;44257678;44257679;24721277 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030708);BloodExposome:(3084407 442664);LIPIDMAPS:(LMPK12110218 LMPK12110222 LMPK12110223);SUPERNATURAL:(SN0086271);MESH:(133809 442664 3084407 129320472);FooDB:(FDB002630);PUBCHEM:(95223013 95223015 95223017 95223018 124871068 124871069 124871070 162467883 5315476 154497665 134729580 22524632 69542256 162845814 162845815 162845816 162845817 162845818 162845819 162845820 162845821 162845822 162845823 162845824 162845825 162845826 162845827 162845828 162845829 162845830 162845831 89598106 3084407 99933040 129320472 13338921 13338922 13338924 133809 442664 44184146 44184308 44257674 44257678 44257679 24721277);GNPS:(CCMSLIB00000847333 CCMSLIB00000847304 CCMSLIB00000845378 CCMSLIB00000847302 CCMSLIB00000077238);COCONUT:(CNP0106966);NORMAN:(NS00097670);METACYC:(CPD-20014);PLANTCYC:(CPD-20014);CHEBI:(69814);KEGG:(C10195);DSSTox:(DTXSID80904219);LOTUS:(Q104995543 Q104995546 Q104246935 Q104995548 Q72516285 Q115949854 Q104995560 Q104995547 Q104995561 Q104995550 Q104995544 Q104387517);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FIAAVMJLAGNUKW-UHFFFAOYSA-N) 140449814910 617.148 253 4.218 731120647958102966 731117600045402198 1410 +1 2 0.789 0.789 -108.696 0.019 0.015 71.000 C14H8O11 [M + H]+ C14H9O11+ BGYGZVNMOAISLQ InChI=1S/C14H8O11/c15-5-1-3(11(18)19)7(10(17)9(5)16)8-4(12(20)21)2-6(13(22)23)25-14(8)24/h1-2,15-17H,(H,18,19)(H,20,21)(H,22,23) 3-(2-Carboxy-4,5,6-trihydroxyphenyl)-2-oxo-2H-pyran-4,6-dicarboxylic acid C1=C(C(=C(C(=C1O)O)O)C2=C(C=C(OC2=O)C(=O)O)C(=O)O)C(=O)O -0.100 132578399 PUBCHEM:(132578399) 2 353.014 253 4.219 731120658821350429 731117600083150938 1411 +1 1 0.643 0.808 -23.561 1.000 1.000 127.342 C27H30O15 [M + H]+ C27H31O15+ FYTOTHFWELWOCG InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2 Flavosativaside C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O -1.400 95224198;95224199;95224200;95224201;124903475;124903476;5280641;14427440;101740946;124462722;124462723;162908692;162908693;162908694;162908695;162908696;162908697;162908698;46931103;44257704;44257714 PUBCHEMANNOTATIONBIO:(null);LIPIDMAPS:(LMPK12110248 LMPK12110258);SUPERNATURAL:(SN0099141);PUBCHEM:(95224198 95224199 95224200 95224201 124903475 124903476 5280641 14427440 101740946 124462722 124462723 162908692 162908693 162908694 162908695 162908696 162908697 162908698 46931103 44257704 44257714);GNPS:(CCMSLIB00000848530 CCMSLIB00000847402 CCMSLIB00000847400 CCMSLIB00000847089);COCONUT:(CNP0177349);METACYC:(VITEXIN-2-O-BETA-D-GLUCOSIDE);PLANTCYC:(VITEXIN-2-O-BETA-D-GLUCOSIDE);CHEBI:(57842 16631);KEGG:(C04024);DSSTox:(DTXSID10415065);LOTUS:(Q105004723 Q27102008 Q105004722 Q110184399 Q105004717 Q105004724);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(FYTOTHFWELWOCG-UHFFFAOYSA-N) 139908487474 595.167 253 4.219 731120713972254028 731117600120899678 1412 +1 2 0.846 0.860 -40.503 0.013 0.333 55.312 C15H14O6 [M - H2O + H]+ C15H13O5+ PFTAWBLQPZVEMU InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 Catechin C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1.472 118886880;118886881;118886882;118886930;86271441;86271442;86271443;162642109;66995311;131871365;11087562;10517669;1203;9064;72276;73160;182232;255538;12015783;12309507;12309508;12309509;49787818;49787895;71310842;71310843;71314581;44224836 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0001871 HMDB0002780 HMDB0037954);MiMeDB:(MMDBc0000575 MMDBc0033606);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1203 9064 73160 72276);LIPIDMAPS:(LMPK12020001 LMPK12020003);SUPERNATURAL:(SN0284216);MESH:(9064 72276);FooDB:(FDB002571 FDB003761 FDB017126);PUBCHEM:(118886880 118886881 118886882 118886930 86271441 86271442 86271443 162642109 66995311 131871365 11087562 10517669 1203 9064 72276 73160 182232 255538 12015783 12309507 12309508 12309509 49787818 49787895 71310842 71310843 71314581 44224836);GNPS:(CCMSLIB00003139250 CCMSLIB00000081480 CCMSLIB00000081478 CCMSLIB00000085750);COCONUT:(CNP0293352);NORMAN:(NS00004541 NS00079814 NS00082672 NS00084919 NS00087236 NS00093637);METACYC:(CPD-19097 CPD-19100 CPD-1961 CPD-7630);PLANTCYC:(CPD-7630 CPD-1961);CHEBI:(33992 76125 58994 90 15600 23053);KEGG:(C14079 C17590 C06562 C09727 C09728);DSSTox:(DTXSID10859304 DTXSID20746357 DTXSID3022322 DTXSID401316979 DTXSID40172174 DTXSID4045133 DTXSID501007989 DTXSID801007988);LOTUS:(Q105207974 Q27145771 Q23050136 Q27115730 Q415007 Q51617472);YMDB:(YMDB01653);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(PFTAWBLQPZVEMU-UHFFFAOYSA-N) 141590731134 273.076 253 4.219 731120720137880949 731117600162842722 1413 +1 1 0.021 0.021 -273.752 1.000 1.000 61.089 C18H14FN3O6 [M + K]+ C18H14FKN3O6+ NHTBMDOEHDNBRR InChI=1S/C18H14FN3O6/c1-10(23)20-12-3-4-13(19)14(7-12)21-18(24)5-2-11-6-16-17(28-9-27-16)8-15(11)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H,21,24) (E)-N-(5-acetamido-2-fluorophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide CC(=O)NC1=CC(=C(C=C1)F)NC(=O)C=CC2=CC3=C(C=C2[N+](=O)[O-])OCO3 2.100 24673821 PUBCHEM:(24673821) 2 426.052 253 4.220 731120665662260313 731117600246728810 1415 +1 3 0.008 0.008 -271.237 0.013 0.008 29.815 C11H17IN2O5 [M + H]+ C11H18IN2O5+ DAGJYUBXPMJAPS InChI=1S/C11H17IN2O5/c1-10(2,3)19-9(17)14-6-7(13-18-4)5-11(14,12)8(15)16/h5-6H2,1-4H3,(H,15,16) (2S,4E)-2-iodo-4-methoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid CC(C)(C)OC(=O)N1CC(=NOC)CC1(C(=O)O)I 1.400 87886660 PUBCHEM:(87886660) 2 385.025 253 4.220 731120733748397505 731117600288671854 1416 +1 1 0.038 0.038 -342.851 0.999 0.999 185.048 C11H15N3O5 [M + Na]+ C11H15N3NaO5+ ZTXDHEQQZVFGPK InChI=1S/C11H15N3O5/c15-10-12(1-7-4-17-7)11(16)14(3-9-6-19-9)13(10)2-8-5-18-8/h7-9H,1-6H2 Anaxirone C1C(O1)CN2C(=O)N(N(C2=O)CC3CO3)CC4CO4 -1.400 76964534;76964535;76964536;76964537;76964539;71218 NORMAN:(NS00058533);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(71218);PUBCHEM:(76964534 76964535 76964536 76964537 76964539 71218);DSSTox:(DTXSID10868451);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137539878982 292.090 253 4.220 731120685069304994 731117600376752246 1418 +1 1 0.125 0.125 -284.602 1.000 0.991 86.737 C17H29NO8 [M + H]+ C17H30NO8+ XPZCRCBCEJFTNV InChI=1S/C17H29NO8/c1-25-14(21)8-10-4-6-18(7-5-10)13(20)3-2-11-15(22)17(24)16(23)12(9-19)26-11/h10-12,15-17,19,22-24H,2-9H2,1H3 methyl 2-[1-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]piperidin-4-yl]acetate COC(=O)CC1CCN(CC1)C(=O)CCC2C(C(C(C(O2)CO)O)O)O -1.600 9864406 PUBCHEM:(9864406) 2 376.197 253 4.220 731120698436551930 731117600339003506 1417 +1 1 0.963 0.982 -7.728 1.000 1.000 129.261 C15H14O6 [M + H]+ C15H15O6+ PFTAWBLQPZVEMU InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 Catechin C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1.472 118886880;118886881;118886882;118886930;86271441;86271442;86271443;162642109;66995311;131871365;11087562;10517669;1203;9064;72276;73160;182232;255538;12015783;12309507;12309508;12309509;49787818;49787895;71310842;71310843;71314581;44224836 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0001871 HMDB0002780 HMDB0037954);MiMeDB:(MMDBc0000575 MMDBc0033606);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1203 9064 73160 72276);LIPIDMAPS:(LMPK12020001 LMPK12020003);SUPERNATURAL:(SN0284216);MESH:(9064 72276);FooDB:(FDB002571 FDB003761 FDB017126);PUBCHEM:(118886880 118886881 118886882 118886930 86271441 86271442 86271443 162642109 66995311 131871365 11087562 10517669 1203 9064 72276 73160 182232 255538 12015783 12309507 12309508 12309509 49787818 49787895 71310842 71310843 71314581 44224836);GNPS:(CCMSLIB00003139250 CCMSLIB00000081480 CCMSLIB00000081478 CCMSLIB00000085750);COCONUT:(CNP0293352);NORMAN:(NS00004541 NS00079814 NS00082672 NS00084919 NS00087236 NS00093637);METACYC:(CPD-19097 CPD-19100 CPD-1961 CPD-7630);PLANTCYC:(CPD-7630 CPD-1961);CHEBI:(33992 76125 58994 90 15600 23053);KEGG:(C14079 C17590 C06562 C09727 C09728);DSSTox:(DTXSID10859304 DTXSID20746357 DTXSID3022322 DTXSID401316979 DTXSID40172174 DTXSID4045133 DTXSID501007989 DTXSID801007988);LOTUS:(Q105207974 Q27145771 Q23050136 Q27115730 Q415007 Q51617472);YMDB:(YMDB01653);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(PFTAWBLQPZVEMU-UHFFFAOYSA-N) 141590731134 291.087 253 4.221 731120739465233899 731117600422889594 1419 +1 1 0.022 0.042 -389.898 0.999 1.000 27.154 C22H33N5O4 [M + H]+ C22H34N5O4+ RRCMVGWEQGHWEC InChI=1S/C22H33N5O4/c1-15(2)23-22(30)24-17-9-18-12-26(10-16-7-5-4-6-8-16)13-19(21(29)27(18)11-17)25-20(28)14-31-3/h4-8,15,17-19H,9-14H2,1-3H3,(H,25,28)(H2,23,24,30) N-[(4S,8S,9aS)-2-benzyl-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide CC(C)NC(=O)NC1CC2CN(CC(C(=O)N2C1)NC(=O)COC)CC3=CC=CC=C3 0.500 154812763 SUPERNATURAL:(SN0332982);PUBCHEM:(154812763) 1048578 432.260 253 4.222 731120660872365111 731117600502581378 1421 +1 1 0.012 0.012 -325.594 0.997 0.994 72.112 C28H41NO13 [M + H]+ C28H42NO13+ OJUNXKXTTWCOLO InChI=1S/C28H41NO13/c1-8-11-31-18-15(35-24-21(18)38-27(4,5)41-24)12-33-19-16(36-25-22(19)39-28(6,7)42-25)13-32-17-14(9-10-29-30)34-23-20(17)37-26(2,3)40-23/h8,14-25H,1,9,11-13H2,2-7H3 [1-O,2-O-Isopropylidene-3-O-[1-O,2-O-isopropylidene-3-O-(1-O,2-O-isopropylidene-3-O-allyl-5-deoxy-alpha-D-xylofuranose-5-yl)-5-deoxy-alpha-D-xylofuranose-5-yl]-5-deoxy-alpha-D-xylofuranose-5-yl]methanenitrile oxide CC1(OC2C(C(OC2O1)CC#[N+][O-])OCC3C(C4C(O3)OC(O4)(C)C)OCC5C(C6C(O5)OC(O6)(C)C)OCC=C)C 0.100 11505320 PUBCHEM:(11505320) 2 600.267 253 4.222 731120690089886893 731117600460638334 1420 +1 1 0.131 0.131 -110.240 1.000 0.331 160.687 C13H18O2 [M + H]+ C13H19O2+ IRCXTHZTJSCJGT InChI=1S/C13H18O2/c1-11(2)8-6-4-5-7-9-13(15)10-12(3)14/h4-11,15H,1-3H3 Dechloroneocarzilin B CC(C)C=CC=CC=CC(=CC(=O)C)O 3.400 163003832 COCONUT:(CNP0277896);SUPERNATURAL:(SN0153096);PUBCHEM:(163003832);LOTUS:(Q105118777 Q105118778) 271581186 207.138 253 4.222 731120699866809605 731117600540330118 1422 +1 1 0.270 0.270 -96.775 1.000 0.500 167.518 C13H20O3 [M + H]+ C13H21O3+ QBMOPULUXAKJTR InChI=1S/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3 ethyl 2-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-ene-1-carboxylate CCOC(=O)C1C(CC(=O)C=C1C)C(C)C 2.000 6544939;7060950;895671;895670;91120 COCONUT:(CNP0241292);NORMAN:(NS00050980);TeroMol:(TKC083694 TKC149279 TKC149280 TKC149278);SUPERNATURAL:(SN0300890);PUBCHEM:(6544939 7060950 895671 895670 91120);DSSTox:(DTXSID60885254) 137450749954 225.149 253 4.222 731120702706353427 731117600578078858 1423 +1 1 0.659 0.838 -13.187 1.000 0.997 92.473 C30H26O12 [M + H]+ C30H27O12+ XFZJEEAOWLFHDH InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 Endotelon C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 2.400 154831900;17751036;101022208;101022210;101236696;101416648;102509284;161700777;9959902;53298518;155563529;146637237;5320711;154040150;154497278;102012878;102150301;137425833;102328562;102328563;101986441;101990388;162922582;126736033;92252675;92252677;3246477;25185422;10303632;143283324;12967793;164090910;164090911;164090912;11180720;11250133;11342217;11399041;149207949;13269082;13269084;13269085;13269086;13269087;13269088;13269089;13269090;13269091;13269092;122738;130556;146798;147299;360757;442677;12109519;44318001;24823045 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013690 HMDB0029754 HMDB0033973 HMDB0033974 HMDB0037968);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(146798 11250133 130556 147299 122738);LIPIDMAPS:(LMPK12030001 LMPK12030002 LMPK12030003 LMPK12030004);SUPERNATURAL:(SN0429178);MESH:(122738 130556 146798 9959902 11250133);FooDB:(FDB000958 FDB012204 FDB012205 FDB012206 FDB016771 FDB017144 FDB021688);PUBCHEM:(154831900 17751036 101022208 101022210 101236696 101416648 102509284 161700777 9959902 53298518 155563529 146637237 5320711 154040150 154497278 102012878 102150301 137425833 102328562 102328563 101986441 101990388 162922582 126736033 92252675 92252677 3246477 25185422 10303632 143283324 12967793 164090910 164090911 164090912 11180720 11250133 11342217 11399041 149207949 13269082 13269084 13269085 13269086 13269087 13269088 13269089 13269090 13269091 13269092 122738 130556 146798 147299 360757 442677 12109519 44318001 24823045);GNPS:(CCMSLIB00000081691);COCONUT:(CNP0192174);NORMAN:(NS00094718 NS00094744);METACYC:(CPD-1981 CPD-7631);CHEBI:(27589 173294 75661 75630 75632 75633);KEGG:(C10238 C17639 C10221);DSSTox:(DTXSID00331902 DTXSID00935146 DTXSID101103141 DTXSID201315456 DTXSID401030238 DTXSID50183357 DTXSID60178193 DTXSID701028797);LOTUS:(Q7247552 Q105327438 Q105327441 Q82096678 Q105327448 Q115972275 Q7247553 Q104252503 Q7247555 Q27145455 Q105327445 Q115971112 Q7247551 Q82911159 Q115971691);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XFZJEEAOWLFHDH-UHFFFAOYSA-N) 140516792702 579.151 253 4.223 731121067224927129 731117600620021902 1424 +1 1 0.028 0.028 -144.374 1.000 1.000 233.287 C14H16O4 [M + H]+ C14H17O4+ UXBCAWHJMZPSBQ InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18) Mycorradicin CC(=CC=CC=C(C)C=CC(=O)O)C=CC(=O)O 3.400 161217451;6444309;197689 COCONUT:(CNP0190192);HMDB:(HMDB0302033);TeroMol:(TKC023696);METACYC:(CPD-21245);CHEBI:(181403);SUPERNATURAL:(SN0382411);KEGG:(C20426);MESH:(6444309);FooDB:(FDB001772);PUBCHEM:(161217451 6444309 197689);DSSTox:(DTXSID301166030);PUBMED:(null);KNAPSACK:(UXBCAWHJMZPSBQ-UHFFFAOYSA-N) 137987361150 249.113 253 4.223 731120667931378790 731117600657770642 1425 +1 3 -Infinity -Infinity -204.944 0.014 0.142 11.008 C9H18Cl2N2O4 [M + Na]+ C9H18Cl2N2NaO4+ YJXQZBAWNFKLST InChI=1S/C9H18Cl2N2O4/c10-8(11)9(17)12-5-7(16)6-13(1-3-14)2-4-15/h7-8,14-16H,1-6H2,(H,12,17) N-[2-Hydroxy-3-[bis(2-hydroxyethyl)amino]propyl]-2,2-dichloroacetamide C(CO)N(CCO)CC(CNC(=O)C(Cl)Cl)O -1.100 102194761 PUBCHEM:(102194761) 2 311.053 253 4.223 731120695299212517 731117600733268122 1427 +1 1 0.043 0.043 -224.486 0.991 0.970 36.110 C21H29N3O4 [M + K]+ C21H29KN3O4+ MBSHZYNGTPOMFY InChI=1S/C21H29N3O4/c1-16(2)20(26)22-10-17-11-27-9-8-24(17)21(13-22)14-23(15-21)19(25)12-28-18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3 2-methyl-1-[1-(2-phenoxyacetyl)-hexahydro-1'H-spiro[azetidine-3,6'-pyrazino[2,1-c][1,4]oxazin]-8'-yl]propan-1-one CC(C)C(=O)N1CC2COCCN2C3(C1)CN(C3)C(=O)COC4=CC=CC=C4 1.100 163064314;129602278 COCONUT:(CNP0355032);SUPERNATURAL:(SN0221326);PUBCHEM:(163064314 129602278) 3145730 426.177 253 4.223 731120717982008681 731117600775211166 1428 +1 1 0.037 0.037 -250.125 1.000 0.998 123.188 C20H35N3O3 [M + K]+ C20H35KN3O3+ VXBBPUQTABILET InChI=1S/C20H35N3O3/c1-19(2)11-17(12-20(3,13-19)14-21-15-24)23-18(25)22-8-4-5-16-6-9-26-10-7-16/h16-17H,4-14H2,1-3H3,(H2,22,23,25) 1-[3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl]-3-[3-(oxan-4-yl)propyl]urea CC1(CC(CC(C1)(C)CN=C=O)NC(=O)NCCCC2CCOCC2)C 4.200 108488840 PUBCHEM:(108488840) 2 404.229 253 4.224 731120669479076988 731117600817154210 1429 +1 1 0.535 0.535 -73.902 1.000 1.000 189.578 C19H32O8 [M - H2O + H]+ C19H31O7+ QFTPTUOKFIIFJH InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3 Ampelopsisionoside CC1CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C -0.700 101140430;101367899;124899951;124899952;124899953;124899954;51520430;51520431;51520432;51520433;15690538;16196969;129602178;129602179;102094422;162919793;162919794;129416168;11269249;25837772;25837774;25837776;25837779;72777210 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040614);TeroMol:(TKC023619);SUPERNATURAL:(SN0304195);FooDB:(FDB020405);PUBCHEM:(101140430 101367899 124899951 124899952 124899953 124899954 51520430 51520431 51520432 51520433 15690538 16196969 129602178 129602179 102094422 162919793 162919794 129416168 11269249 25837772 25837774 25837776 25837779 72777210);GNPS:(CCMSLIB00000848924);COCONUT:(CNP0189162);NORMAN:(NS00097545);CHEBI:(167775);LOTUS:(Q105219758 Q105219760 Q105219759);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QFTPTUOKFIIFJH-UHFFFAOYSA-N) 867438714 371.207 253 4.224 731120709148804395 731117600854902950 1430 +1 1 0.095 0.106 -116.065 1.000 1.000 159.737 C15H12O6 [M + H]+ C15H13O6+ XYPWLRSMRXLPRF InChI=1S/C15H12O6/c16-9-2-3-10(12(18)7-9)15(21)14(20)6-8-1-4-11(17)13(19)5-8/h1-7,16-20H 3,4,2',4',Alpha-Pentahydroxychalcone C1=CC(=C(C=C1C=C(C(=O)C2=C(C=C(C=C2)O)O)O)O)O 2.700 42607636;74819269 COCONUT:(CNP0231497);LIPIDMAPS:(LMPK12120367);SUPERNATURAL:(SN0443584);PUBCHEM:(42607636 74819269);LOTUS:(Q76535063 Q110204871);KNAPSACK:(XYPWLRSMRXLPRF-UHFFFAOYSA-N) 2419064850 289.071 253 4.225 731120733555459508 731117600896845994 1431 +1 1 0.017 0.017 -263.679 1.000 0.678 70.373 C21H39NO8 [M + H]+ C21H40NO8+ BHPWSSSCINABBK InChI=1S/C21H39NO8/c1-19(2,3)29-17(24)8-12-27-15-21(22,14-26-11-7-10-23)16-28-13-9-18(25)30-20(4,5)6/h10H,7-9,11-16,22H2,1-6H3 Tert-butyl 3-[2-amino-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-3-(3-oxopropoxy)propoxy]propanoate CC(C)(C)OC(=O)CCOCC(COCCC=O)(COCCC(=O)OC(C)(C)C)N -0.200 117768301 PUBCHEM:(117768301) 2 434.276 254 4.225 731120672004048011 731117600938789038 1432 +1 1 0.527 0.527 -90.623 1.000 0.998 31.613 C19H32O8 [M + Na]+ C19H32NaO8+ QFTPTUOKFIIFJH InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3 Ampelopsisionoside CC1CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C -0.700 101140430;101367899;124899951;124899952;124899953;124899954;51520430;51520431;51520432;51520433;15690538;16196969;129602178;129602179;102094422;162919793;162919794;129416168;11269249;25837772;25837774;25837776;25837779;72777210 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040614);TeroMol:(TKC023619);SUPERNATURAL:(SN0304195);FooDB:(FDB020405);PUBCHEM:(101140430 101367899 124899951 124899952 124899953 124899954 51520430 51520431 51520432 51520433 15690538 16196969 129602178 129602179 102094422 162919793 162919794 129416168 11269249 25837772 25837774 25837776 25837779 72777210);GNPS:(CCMSLIB00000848924);COCONUT:(CNP0189162);NORMAN:(NS00097545);CHEBI:(167775);LOTUS:(Q105219758 Q105219760 Q105219759);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QFTPTUOKFIIFJH-UHFFFAOYSA-N) 867438714 411.200 254 4.226 731121068936203183 731117600976537778 1433 +1 1 0.767 0.767 -201.883 1.000 0.853 97.512 C16H31NO8 [M + H]+ C16H32NO8+ NQNQQKSSDYCYBI InChI=1S/C16H31NO8/c1-3-5-6-11(19)10(17-9-23-4-2)8-24-16-15(22)14(21)13(20)12(7-18)25-16/h5-6,10-22H,3-4,7-9H2,1-2H3 (2S,5R)-2-[(E)-2-(ethoxymethylamino)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NCOCC)O -1.400 140439203;91305077 PUBCHEM:(140439203 91305077) 2 366.213 254 4.226 731120713515074881 731117601014286518 1434 +1 1 0.104 0.104 -235.405 0.999 0.999 153.135 C11H13N3O5 [M + Na]+ C11H13N3NaO5+ SWQQELWGJDXCFT InChI=1S/C11H13N3O5/c1-2-5-7(10(12)18)13-4-14(5)11-9(17)8(16)6(3-15)19-11/h1,4,6,8-9,11,15-17H,3H2,(H2,12,18) 2-deuterio-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide C#CC1=C(N=CN1C2C(C(C(O2)CO)O)O)C(=O)N -2.100 58803894;87527740;87537164;163978950;21120184;10587944;10801897;10801898;88932461;88950437;122653;453180;11694639;44378899 BloodExposome:(453180);MESH:(122653 453180 21120184);PUBCHEM:(58803894 87527740 87537164 163978950 21120184 10587944 10801897 10801898 88932461 88950437 122653 453180 11694639 44378899);DSSTox:(DTXSID50922809);PUBMED 137443147846 290.076 254 4.227 731120681437037719 731117601056229562 1435 +1 1 0.316 0.316 -177.198 1.000 1.000 163.323 C16H12N2O6 [M + H]+ C16H13N2O6+ ZWIKJXQWYLXXOG InChI=1S/C16H12N2O6/c19-13(17-11-7-3-1-5-9(11)15(21)22)14(20)18-12-8-4-2-6-10(12)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24) Anthranilic acid, N,N'-oxalyldi- C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)NC2=CC=CC=C2C(=O)O 2.500 3053334 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3053334);DSSTox:(DTXSID40990052) 137506062338 329.077 254 4.227 731120692262536376 731117601093978302 1436 +1 1 0.028 0.028 -434.678 0.999 0.976 85.468 C22H37NO13 [M + H]+ C22H38NO13+ AFZYIEXXZCXRTK InChI=1S/C22H37NO13/c1-4-7-10(24)15(27)18(30)13(21(33)34)23(20(32)17(29)12(26)9-6-3)14(22(35)36)19(31)16(28)11(25)8-5-2/h4-6,10-20,24-32H,1-3,7-9H2,(H,33,34)(H,35,36) 1-(N,N-bis-carboxymethyl)amino-3-allylglycerol C=CCC(C(C(C(C(=O)O)N(C(C(C(C(CC=C)O)O)O)C(=O)O)C(C(C(CC=C)O)O)O)O)O)O -4.900 129821500 BloodExposome:(129821500);PUBCHEM:(129821500) 4194306 524.234 254 4.232 731120697341838575 731117601169475782 1438 +1 1 0.015 0.015 -378.963 1.000 1.000 90.605 C22H35NO13 [M + H]+ C22H36NO13+ WWFSBKSSFRMNQO InChI=1S/C22H35NO13/c1-13(24)23-19-21(35-16(4)27)20(34-15(3)26)17(12-33-14(2)25)36-22(19)32-11-10-31-9-8-30-7-6-18(28)29-5/h17,19-22H,6-12H2,1-5H3,(H,23,24) methyl 3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoate CC(=O)NC1C(C(C(OC1OCCOCCOCCC(=O)OC)COC(=O)C)OC(=O)C)OC(=O)C -1.400 166544572 PUBCHEM:(166544572) 2 522.219 254 4.232 731120744620033548 731117601131727042 1437 +1 1 0.290 0.290 -275.191 0.889 0.413 52.570 C24H39NO13 [M + H]+ C24H40NO13+ PKIKEGLPFCJIFF InChI=1S/C24H39NO13/c1-23(2,10-25)9-24(3,4)22(32)33-6-5-13-34-8-12-19(37-13)16(29)18(31)21(36-12)38-20-17(30)15(28)14(27)11(7-26)35-20/h11-21,26-31H,5-9H2,1-4H3 2-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]ethyl 4-cyano-2,2,4-trimethylpentanoate CC(C)(CC(C)(C)C(=O)OCCC1OCC2C(O1)C(C(C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C#N -1.600 117783832;117783859 PUBCHEM:(117783832 117783859) 2 550.251 254 4.232 731121073185033147 731117601207224522 1439 +1 1 0.174 0.334 -148.220 1.000 0.998 129.148 C16H22O9 [M + H]+ C16H23O9+ MFMOSSXGEYZELC InChI=1S/C16H22O9/c1-6-2-8(19)11-7(3-17)5-23-15(10(6)11)25-16-14(22)13(21)12(20)9(4-18)24-16/h2-3,5,8-16,18-22H,4H2,1H3 Nepetacilicioside CC1=CC(C2C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O -2.600 10522356 TeroMol:(TKC021568);SUPERNATURAL:(SN0224244);PUBCHEM:(10522356);LOTUS:(Q105162842) 277872642 359.134 254 4.237 731120706686747936 731117601244973262 1440 +1 1 0.077 0.077 -293.803 1.000 0.907 45.261 C14H22N6O6 [M + H]+ C14H23N6O6+ AFPXBRWHIFJQTL InChI=1S/C14H22N6O6/c1-25-4-8-10(23)11(24)14(26-8)20-6-17-9-12(15-5-16-13(9)20)19-18-2-7(22)3-21/h5-8,10-11,14,18,21-24H,2-4H2,1H3,(H,15,16,19) (2R,3R,4S,5R)-2-[6-[2-(2,3-dihydroxypropyl)hydrazinyl]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol COCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)NNCC(CO)O)O)O -2.012 22986942;69855800 PUBCHEM:(22986942 69855800) 2 371.168 254 4.238 731120752392078894 731117601282722002 1441 +1 1 0.688 0.704 -135.067 1.000 1.000 99.693 C20H23NO5 [M + H]+ C20H24NO5+ ATWWYGQDYGSWQA InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12-6-8-15(22)16(23)10-13(12)14/h6,8-10,14,21H,5,7H2,1-4H3,(H,22,23) Colchameine CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC 2.503 29976855;29976859;10605;235315 COCONUT:(CNP0110994);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0015289);PUBCHEM:(29976855 29976859 10605 235315);DSSTox:(DTXSID50199731);LOTUS:(Q83072681 Q104918731 Q104918732);PUBMED:(null);KNAPSACK:(ATWWYGQDYGSWQA-UHFFFAOYSA-N) 137777643602 358.165 254 4.239 731120693541799118 731117601320470742 1442 +1 1 0.405 0.405 -100.128 0.999 1.000 46.936 C22H36O13 [M + Na]+ C22H36NaO13+ WCRBSPQKRACREI InChI=1S/C22H36O13/c1-4-22(3,7-5-6-10(2)19(30)31)35-21-18(16(28)14(26)12(9-24)33-21)34-20-17(29)15(27)13(25)11(8-23)32-20/h4,6,11-18,20-21,23-29H,1,5,7-9H2,2-3H3,(H,30,31) CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C(=O)O -1.778 TeroMol:(TKC020067) 8388608 531.206 255 4.243 731120710310626614 731117601400162526 1444 +1 1 0.875 0.875 -58.608 1.000 0.222 136.340 C22H36O13 [M + H3N + H]+ C22H40NO13+ BAWUVURQGRDGQZ InChI=1S/C22H36O13/c1-10(6-7-32-21-18(29)16(27)14(25)12(8-23)33-21)4-3-5-11(2)20(31)35-22-19(30)17(28)15(26)13(9-24)34-22/h5-6,12-19,21-30H,3-4,7-9H2,1-2H3 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-2,6-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoate CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)C(=O)OC2C(C(C(C(O2)CO)O)O)O -1.800 155530613 PUBCHEM:(155530613);PUBMED:(null) 66 526.250 255 4.243 731120714777560410 731117601362413786 1443 +1 2 0.076 0.076 -779.365 0.119 0.396 100.843 C32H37N3O10 [M + Na]+ C32H37N3NaO10+ QAAPJJIZWBHZAH InChI=1S/C32H37N3O10/c1-43-17-10-19-25(21(11-17)44-31-30(42)29(41)27(39)22(14-36)45-31)28(40)24-18(26(19)38)8-15(9-20(24)37)12-32(4-6-34-7-5-32)16-2-3-23(33)35-13-16/h2-3,8-11,13,22-23,27,29-31,34-37,39,41-42H,4-7,12,14,33H2,1H3 COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CC5(CCNCC5)C6=CNC(C=C6)N 0.900 163158308;163158309 COCONUT:(CNP0462986);SUPERNATURAL:(SN0299732);PUBCHEM:(163158308 163158309) 3145730 646.235 255 4.244 731120760663246416 731117601437911266 1445 +1 1 0.035 0.035 -302.062 1.000 1.000 63.702 C16H21NO7 [M + H]+ C16H22NO7+ SFVJZJHVCCHUGR InChI=1S/C16H21NO7/c1-4-23-16(19)24-14-12(20-2)9-11(10-13(14)21-3)15(18)17-5-7-22-8-6-17/h9-10H,4-8H2,1-3H3 N-(4-Ethoxycarbonyloxy-3,5-dimethoxybenzoyl)morpholine CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCOCC2)OC 1.500 15555 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(15555);DSSTox:(DTXSID40168830) 137506062338 340.140 255 4.245 731120763523761773 731117601479854310 1446 +1 1 0.068 0.068 -524.267 0.981 0.968 75.065 C26H31NO12 [M + H]+ C26H32NO12+ MVJQPXXLXGGQGD InChI=1S/C26H31NO12/c1-11(28)8-27-10-36-16-6-5-13-15-9-35-17-7-12(3-4-14(17)21(15)38-22(13)23(16)34-2)37-26-20(31)18(29)19(30)24(39-26)25(32)33/h3-7,11,15,18-21,24,26-31H,8-10H2,1-2H3,(H,32,33) 3,4,5-trihydroxy-6-[(14-{[(2-hydroxypropyl)amino]methoxy}-15-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaen-5-yl)oxy]oxane-2-carboxylic acid CC(CNCOC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)OC)O -1.800 163085553;163085554;163085555 COCONUT:(CNP0397501);SUPERNATURAL:(SN0236401);PUBCHEM:(163085553 163085554 163085555) 3145730 550.193 255 4.251 731120789469726402 731117601517603050 1447 +1 1 0.236 0.236 -424.222 0.811 0.803 59.016 C21H26N2O6S [M + H]+ C21H27N2O6S+ TVSHLWNALACLIY InChI=1S/C21H26N2O6S/c1-23-11-9-16-17(12-23)18(27-3)19-20(29-13-28-19)21(16)30(24,25)22-10-8-14-4-6-15(26-2)7-5-14/h4-7,22H,8-13H2,1-3H3 4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide CN1CCC2=C(C1)C(=C3C(=C2S(=O)(=O)NCCC4=CC=C(C=C4)OC)OCO3)OC 2.500 49652323 COCONUT:(CNP0408285);SUPERNATURAL:(SN0361284);PUBCHEM:(49652323) 3145730 435.159 255 4.251 731120726680995207 731117601555351790 1448 +1 1 0.040 0.040 -339.172 1.000 1.000 162.159 C19H23NO6 [M + H]+ C19H24NO6+ MXWICZOXPUWAHY InChI=1S/C19H23NO6/c21-15(13-25-16-4-2-1-3-5-16)12-20-10-11-24-17-6-8-18(9-7-17)26-14-19(22)23/h1-9,15,20-21H,10-14H2,(H,22,23) 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetic acid C1=CC=C(C=C1)OCC(CNCCOC2=CC=C(C=C2)OCC(=O)O)O 1.898 6604779;4546390;164451 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(164451);CHEBI:(92838);MESH:(164451);PUBCHEM:(6604779 4546390 164451);DSSTox:(DTXSID60931765);PUBMED:(null) 137459925094 362.160 255 4.252 731120732020344222 731117601597294834 1449 +1 1 0.010 0.010 -244.162 0.992 0.912 29.477 C14H17NO6 [M + Na]+ C14H17NNaO6+ HMFUPJIDWUECDZ InChI=1S/C14H17NO6/c1-10(16)20-9-12(13(17)18)15(2)14(19)21-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,17,18) 3-(acetyloxy)-2-{[(benzyloxy)carbonyl](methyl)amino}propanoic acid CC(=O)OCC(C(=O)O)N(C)C(=O)OCC1=CC=CC=C1 1.100 85413180;11140969 COCONUT:(CNP0390843);PUBCHEM:(85413180 11140969) 2097154 318.095 256 4.264 731120768036832899 731117601635043574 1450 +1 1 0.734 0.958 -39.639 1.000 0.998 57.280 C16H18O8 [M + H]+ C16H19O8+ BMRSEYFENKXDIS InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22) 1,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O -0.100 9945785;40466964;53420248;163194814;134721534;14158101;14158102;14158103;162945403;162945404;162945405;162945406;162945407;162945408;162945409;6441280;6453496;155111970;89953073;92135690;71548622;123871830;68103162;11078262;164893;90473953;90478782;71446712;57351087 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029681 HMDB0301709);BloodExposome:(9945785);SUPERNATURAL:(SN0029707);MESH:(164893 6441280 9945785 71446712);FooDB:(FDB000236 FDB000240);PUBCHEM:(9945785 40466964 53420248 163194814 134721534 14158101 14158102 14158103 162945403 162945404 162945405 162945406 162945407 162945408 162945409 6441280 6453496 155111970 89953073 92135690 71548622 123871830 68103162 11078262 164893 90473953 90478782 71446712 57351087);GNPS:(CCMSLIB00000579215 CCMSLIB00000848060 CCMSLIB00000848059);COCONUT:(CNP0215883);METACYC:(4-COUMAROYLQUINATE);PLANTCYC:(4-COUMAROYLQUINATE);CHEBI:(75499 167530 15937 57575 75500);KEGG:(C12208);DSSTox:(DTXSID101313295 DTXSID201312826);LOTUS:(Q104938511 Q104938510 Q104938512 Q104938513 Q27270838 Q27264833 Q27098307 Q104938518 Q27145353 Q115947993 Q104938514 Q104399480 Q104938520 Q104938519 Q27145354);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BMRSEYFENKXDIS-UHFFFAOYSA-N) 138302069118 339.108 256 4.269 731120732645295529 731117601672792314 1451 +1 1 0.163 0.163 -223.049 1.000 0.934 55.679 C18H35NO7 [M + H]+ C18H36NO7+ PMJDRKVWUOKNSQ InChI=1S/C18H35NO7/c1-2-3-4-5-6-7-8-9-10-19-14(21)12-25-18-17(24)16(23)15(22)13(11-20)26-18/h13,15-18,20,22-24H,2-12H2,1H3,(H,19,21) (N-Decylcarbamoyl)methyl alpha-D-glucopyranoside CCCCCCCCCCNC(=O)COC1C(C(C(C(O1)CO)O)O)O 1.800 102322035 PUBCHEM:(102322035) 2 378.249 256 4.272 731120731097597330 731117601710541054 1452 +1 1 0.561 0.945 -43.009 1.000 1.000 59.435 C16H18O8 [M + Na]+ C16H18NaO8+ BMRSEYFENKXDIS InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22) 1,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O -0.100 9945785;40466964;53420248;163194814;134721534;14158101;14158102;14158103;162945403;162945404;162945405;162945406;162945407;162945408;162945409;6441280;6453496;155111970;89953073;92135690;71548622;123871830;68103162;11078262;164893;90473953;90478782;71446712;57351087 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029681 HMDB0301709);BloodExposome:(9945785);SUPERNATURAL:(SN0029707);MESH:(164893 6441280 9945785 71446712);FooDB:(FDB000236 FDB000240);PUBCHEM:(9945785 40466964 53420248 163194814 134721534 14158101 14158102 14158103 162945403 162945404 162945405 162945406 162945407 162945408 162945409 6441280 6453496 155111970 89953073 92135690 71548622 123871830 68103162 11078262 164893 90473953 90478782 71446712 57351087);GNPS:(CCMSLIB00000579215 CCMSLIB00000848060 CCMSLIB00000848059);COCONUT:(CNP0215883);METACYC:(4-COUMAROYLQUINATE);PLANTCYC:(4-COUMAROYLQUINATE);CHEBI:(75499 167530 15937 57575 75500);KEGG:(C12208);DSSTox:(DTXSID101313295 DTXSID201312826);LOTUS:(Q104938511 Q104938510 Q104938512 Q104938513 Q27270838 Q27264833 Q27098307 Q104938518 Q27145353 Q115947993 Q104938514 Q104399480 Q104938520 Q104938519 Q27145354);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BMRSEYFENKXDIS-UHFFFAOYSA-N) 138302069118 361.090 256 4.273 731120793605310179 731117601748289794 1453 +1 1 0.218 0.218 -235.682 1.000 0.996 45.338 C19H19NO4 [M + H]+ C19H20NO4+ PHIZKRRMOIKRGX InChI=1S/C19H19NO4/c1-11-5-7-17(23-4)15(9-11)20-19(21)18-12(2)24-16-8-6-13(22-3)10-14(16)18/h5-10H,1-4H3,(H,20,21) 5-methoxy-N-(2-methoxy-5-methylphenyl)-2-methyl-1-benzofuran-3-carboxamide CC1=CC(=C(C=C1)OC)NC(=O)C2=C(OC3=C2C=C(C=C3)OC)C 3.900 24281140 COCONUT:(CNP0383430);PUBCHEM:(24281140) 2097154 326.139 256 4.275 731120738345354720 731117601786038534 1454 +1 1 0.527 0.527 -122.140 1.000 1.000 231.905 C22H38O13 [M + H]+ C22H39O13+ SXYZSPUAXKAFMK InChI=1S/C22H38O13/c1-10(6-7-32-21-18(29)16(27)14(25)12(8-23)33-21)4-3-5-11(2)20(31)35-22-19(30)17(28)15(26)13(9-24)34-22/h5,10,12-19,21-30H,3-4,6-9H2,1-2H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6-dimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-enoate CC(CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)CCOC2C(C(C(C(O2)CO)O)O)O -1.500 21630829;101673674;73814995 COCONUT:(CNP0351665);TeroMol:(TKC020081 TKC197570);SUPERNATURAL:(SN0358347);PUBCHEM:(21630829 101673674 73814995);LOTUS:(Q105263428) 279969794 511.239 257 4.279 731120743391102454 731117601823787274 1455 +1 1 0.365 0.365 -69.733 1.000 0.913 33.501 C16H28O7 [M + Na]+ C16H28NaO7+ BCTBHOXCGJDKFZ InChI=1S/C16H28O7/c1-16(2,21)10-5-3-9(4-6-10)8-22-15-14(20)13(19)12(18)11(7-17)23-15/h3,10-15,17-21H,4-8H2,1-2H3 2-(hydroxymethyl)-6-{[4-(2-hydroxypropan-2-yl)cyclohex-1-en-1-yl]methoxy}oxane-3,4,5-triol CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)CO)O)O)O)O -1.000 101888314;85152517;10471949;10958520 COCONUT:(CNP0201620);TeroMol:(TKC021224 TKC130437);SUPERNATURAL:(SN0022041);PUBCHEM:(101888314 85152517 10471949 10958520);LOTUS:(Q104923632 Q104923631) 279969794 355.173 257 4.280 731120747040146978 731117601869924622 1456 +1 1 0.458 0.458 -153.496 1.000 0.991 34.915 C22H38O13 [M + Na]+ C22H38NaO13+ PSFDBNXEPSOKHU InChI=1S/C22H38O13/c1-11(23)31-10-14-16(27-5)18(32-12(2)24)20(21(30-8)33-14)35-22-19(29-7)17(28-6)15(26-4)13(34-22)9-25-3/h13-22H,9-10H2,1-8H3 Gal2Me3Me4Me6Me(b1-2)Glc3Ac4Me6Ac(a)-O-Me CC(=O)OCC1C(C(C(C(O1)OC)OC2C(C(C(C(O2)COC)OC)OC)OC)OC(=O)C)OC -0.900 56650766 PUBCHEM:(56650766) 2 533.221 257 4.282 731120753562289721 731117601916061970 1457 +1 1 0.726 0.810 -37.632 1.000 1.000 165.719 C19H21NO4 [M + H]+ C19H22NO4+ LINHZVMHXABQLB InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 Isoboldine CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC 3.004 6971181;6971182;6994552;98369;133323 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(133323 98369);SUPERNATURAL:(SN0206419);MESH:(98369 133323);FooDB:(FDB002225);PUBCHEM:(6971181 6971182 6994552 98369 133323);COCONUT:(CNP0414134);NORMAN:(NS00094102);CHEBI:(5986);KEGG:(C09541);DSSTox:(DTXSID301045612);LOTUS:(Q105152295 Q105152300 Q15426252);PUBMED:(null);KNAPSACK:(LINHZVMHXABQLB-UHFFFAOYSA-N) 138268639606 328.155 257 4.283 731120735526782410 731117601999948054 1458 +1 1 0.132 0.132 -298.210 0.999 0.926 80.530 C22H27NO10 [M + H]+ C22H28NO10+ UZFROBYSUPXTIR InChI=1S/C22H27NO10/c1-31-17-6-12(3-5-15-19(27)14(26)7-13(9-24)32-15)23-8-11(17)2-4-16-20(28)22(30)21(29)18(10-25)33-16/h6,8,13-16,18-22,24-30H,7,9-10H2,1H3 (5S)-2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-4-methoxypyridin-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol COC1=C(C=NC(=C1)C#CC2C(C(CC(O2)CO)O)O)C#CC3C(C(C(C(O3)CO)O)O)O -2.900 144652876 PUBCHEM:(144652876) 2 466.172 257 4.285 731120744523564545 731117602088028446 1461 +1 1 0.279 0.279 -125.613 1.000 1.000 171.286 C11H10O4 [M + H]+ C11H11O4+ IQMBSQBMNIILBR InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal COC1=CC(=CC2=C1OCO2)C=CC=O 1.600 5319472;53930048 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0305244);HMDB:(HMDB0035303);CHEBI:(174027);SUPERNATURAL:(SN0152548);FooDB:(FDB013971);PUBCHEM:(5319472 53930048);DSSTox:(DTXSID001228770);LOTUS:(Q76303555 Q105117989 Q105117986);PUBCHEMANNOTATIONDRUG:(null) 138297737258 207.066 257 4.285 731120772768007822 731117602046085402 1460 +1 1 0.044 0.044 -341.680 0.996 0.694 32.786 C22H27NO10 [M + Na]+ C22H27NNaO10+ BPVDJXUNJWJXMH InChI=1S/C22H27NO10/c1-12(24)29-11-18-20(30-13(2)25)21(31-14(3)26)19(22(33-18)32-15(4)27)23-10-16-6-8-17(28-5)9-7-16/h6-10,18-22H,11H2,1-5H3 [3,4,6-tris(acetyloxy)-5-{[(4-methoxyphenyl)methylidene]amino}oxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC(=O)C)N=CC2=CC=C(C=C2)OC)OC(=O)C)OC(=O)C 1.100 124763875;40493473;40493474;40493475;161451358;146029329;70841886;70841890;26917452;26917453;29983011;153580061;71771835;93090119;68397203;45039720;98099466;98099467;98099469;13192068;238135;27817516;27836450;90049666;90359620;2825774 COCONUT:(CNP0370589);SUPERNATURAL:(SN0032140);PUBCHEM:(124763875 40493473 40493474 40493475 161451358 146029329 70841886 70841890 26917452 26917453 29983011 153580061 71771835 93090119 68397203 45039720 98099466 98099467 98099469 13192068 238135 27817516 27836450 90049666 90359620 2825774) 3145730 488.153 257 4.286 731120757895005764 731117602167720226 1462 +1 1 0.067 0.089 -253.302 1.000 1.000 81.017 C16H17NO5 [M + H]+ C16H18NO5+ NYQHIUKAXHSPES InChI=1S/C16H17NO5/c1-20-13-6-4-3-5-11(13)7-8-17-16(19)14-9-12(18)15(21-2)10-22-14/h3-6,9-10H,7-8H2,1-2H3,(H,17,19) 5-methoxy-N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4H-pyran-2-carboxamide COC1=CC=CC=C1CCNC(=O)C2=CC(=O)C(=CO2)OC 1.700 45537828 COCONUT:(CNP0183694);SUPERNATURAL:(SN0258712);PUBCHEM:(45537828) 3145730 304.119 257 4.287 731120737300973013 731117602209663270 1464 +1 1 0.226 0.226 -199.903 1.000 1.000 201.227 C14H17NO6 [M + H]+ C14H18NO6+ DKTRRRQSLUOMPI InChI=1S/C14H17NO6/c1-7(2)11(14(19)20)15-12(16)8-4-9(13(17)18)6-10(5-8)21-3/h4-7,11H,1-3H3,(H,15,16)(H,17,18)(H,19,20) 3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-5-methoxybenzoic acid CC(C)C(C(=O)O)NC(=O)C1=CC(=CC(=C1)OC)C(=O)O 1.700 121496115 PUBCHEM:(121496115) 2 296.114 257 4.287 731120785397057198 731117602259994922 1465 +1 1 0.604 0.765 -14.324 1.000 1.000 124.984 C30H26O12 [M + H]+ C30H27O12+ XFZJEEAOWLFHDH InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 Endotelon C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 2.400 154831900;17751036;101022208;101022210;101236696;101416648;102509284;161700777;9959902;53298518;155563529;146637237;5320711;154040150;154497278;102012878;102150301;137425833;102328562;102328563;101986441;101990388;162922582;126736033;92252675;92252677;3246477;25185422;10303632;143283324;12967793;164090910;164090911;164090912;11180720;11250133;11342217;11399041;149207949;13269082;13269084;13269085;13269086;13269087;13269088;13269089;13269090;13269091;13269092;122738;130556;146798;147299;360757;442677;12109519;44318001;24823045 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013690 HMDB0029754 HMDB0033973 HMDB0033974 HMDB0037968);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(146798 11250133 130556 147299 122738);LIPIDMAPS:(LMPK12030001 LMPK12030002 LMPK12030003 LMPK12030004);SUPERNATURAL:(SN0429178);MESH:(122738 130556 146798 9959902 11250133);FooDB:(FDB000958 FDB012204 FDB012205 FDB012206 FDB016771 FDB017144 FDB021688);PUBCHEM:(154831900 17751036 101022208 101022210 101236696 101416648 102509284 161700777 9959902 53298518 155563529 146637237 5320711 154040150 154497278 102012878 102150301 137425833 102328562 102328563 101986441 101990388 162922582 126736033 92252675 92252677 3246477 25185422 10303632 143283324 12967793 164090910 164090911 164090912 11180720 11250133 11342217 11399041 149207949 13269082 13269084 13269085 13269086 13269087 13269088 13269089 13269090 13269091 13269092 122738 130556 146798 147299 360757 442677 12109519 44318001 24823045);GNPS:(CCMSLIB00000081691);COCONUT:(CNP0192174);NORMAN:(NS00094718 NS00094744);METACYC:(CPD-1981 CPD-7631);CHEBI:(27589 173294 75661 75630 75632 75633);KEGG:(C10238 C17639 C10221);DSSTox:(DTXSID00331902 DTXSID00935146 DTXSID101103141 DTXSID201315456 DTXSID401030238 DTXSID50183357 DTXSID60178193 DTXSID701028797);LOTUS:(Q7247552 Q105327438 Q105327441 Q82096678 Q105327448 Q115972275 Q7247553 Q104252503 Q7247555 Q27145455 Q105327445 Q115971112 Q7247551 Q82911159 Q115971691);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XFZJEEAOWLFHDH-UHFFFAOYSA-N) 140516792702 579.151 257 4.287 731120846449346458 731117602331298094 1466 +1 1 0.383 0.558 -103.256 1.000 1.000 98.361 C20H23NO4 [M]+ C20H24NO4+ ZDVDVLRYVOZWMP InChI=1S/C20H23NO4/c1-21(2)6-5-11-9-17(25-4)20(23)19-13-10-16(24-3)15(22)8-12(13)7-14(21)18(11)19/h8-10,14H,5-7H2,1-4H3,(H-,22,23)/p+1 4H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-1,9-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, (S)- C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC)C 2.700 37834;12305611;133561790 SUPERNATURAL:(SN0467743);MESH:(37834 12305611 133561790);PUBCHEM:(37834 12305611 133561790);DSSTox:(DTXSID00992976 DTXSID40958834);LOTUS:(Q104395090 Q72487243 Q105372751);PUBMED:(null) 137708437574 342.171 257 4.291 731120745454700055 731117602373241138 1468 +1 1 0.087 0.087 -533.054 0.994 0.983 66.264 C25H29NO11 [M + H]+ C25H30NO11+ PQEYCCPZIMAASS InChI=1S/C25H29NO11/c1-26-10-25(24(30)31)22(29)17(27)18(28)23(37-25)35-11-4-5-13-16(8-11)34-9-14-12-6-7-15(32-2)21(33-3)20(12)36-19(13)14/h4-8,14,17-19,22-23,26-29H,9-10H2,1-3H3,(H,30,31) 6-({14,15-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaen-5-yl}oxy)-3,4,5-trihydroxy-2-[(methylamino)methyl]oxane-2-carboxylic acid CNCC1(C(C(C(C(O1)OC2=CC3=C(C=C2)C4C(CO3)C5=C(O4)C(=C(C=C5)OC)OC)O)O)O)C(=O)O -1.900 162867352;162867353;162867354 COCONUT:(CNP0131055);SUPERNATURAL:(SN0292282);PUBCHEM:(162867352 162867353 162867354) 3145730 520.182 258 4.292 731120820885063492 731117602410989878 1469 +1 1 0.497 0.786 -51.159 0.796 0.473 85.741 C17H22O10 [M + H3N + H]+ C17H26NO10+ XRKBRPFTFKKHEF InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3 1-O-Sinapoyl-Beta-D-Glucose COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O -0.300 50906160;5280406;4628123;162971001;6168296;165362363;13787030;439429;91298319 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0041175 HMDB0302379);SUPERNATURAL:(SN0438040);MESH:(5280406);FooDB:(FDB004337 FDB021066 FDB030252);PUBCHEM:(50906160 5280406 4628123 162971001 6168296 165362363 13787030 439429 91298319);COCONUT:(CNP0242569);METACYC:(1-O-SINAPOYL-BETA-D-GLUCOSE);PLANTCYC:(1-O-SINAPOYL-BETA-D-GLUCOSE);CHEBI:(16546 168021 18428);KEGG:(C01175);DSSTox:(DTXSID001316965);LOTUS:(Q105340531 Q27101966 Q110183757);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XRKBRPFTFKKHEF-UHFFFAOYSA-N) 138297870718 404.156 258 4.296 731120761929926236 731117602448738618 1470 +1 1 0.123 0.123 -220.513 1.000 1.000 190.291 C16H33NO5 [M + H]+ C16H34NO5+ NJTTVWDQNYOZTN InChI=1S/C16H33NO5/c1-2-3-4-5-6-7-8-9-16(22)17(10-11-18)12-14(20)15(21)13-19/h14-15,18-21H,2-13H2,1H3 N-(2-hydroxyethyl)-N-[(2R,3S)-2,3,4-trihydroxybutyl]decanamide CCCCCCCCCC(=O)N(CCO)CC(C(CO)O)O 1.200 74049871 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(74049871) 16777218 320.244 258 4.296 731120849616045989 731117602490681662 1471 +1 1 0.900 0.975 -18.551 1.000 1.000 80.902 C11H12O5 [M + H]+ C11H13O5+ PCMORTLOPMLEFB InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) Sinapinate COC1=CC(=CC(=C1O)OC)C=CC(=O)O 1.500 16109943;129711653;637775;90861324;1549091;11356559;10743;54710960;54725814;54733734 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0032616 HMDB0034069);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637775 1549091 10743);SUPERNATURAL:(SN0281683);MESH:(10743 637775 1549091);FooDB:(FDB010557 FDB012318 FDB031174);PUBCHEM:(16109943 129711653 637775 90861324 1549091 11356559 10743 54710960 54725814 54733734);GNPS:(CCMSLIB00000077199 CCMSLIB00000078889 CCMSLIB00003138211);COCONUT:(CNP0195904);NORMAN:(NS00015085);PLANTCYC:(SINAPATE);CHEBI:(76350 15714 77131 30023);KEGG:(C00482);DSSTox:(DTXSID401316824 DTXSID40862129);LOTUS:(Q27146675 Q417527 Q27145906);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(PCMORTLOPMLEFB-UHFFFAOYSA-N) 138503655806 225.076 258 4.298 731120764136130168 731117602528430402 1472 +1 1 0.266 0.266 -48.316 1.000 0.333 259.748 C13H18O2 [M + H]+ C13H19O2+ LXJIURZYUSYVNB InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-7,14H,8H2,1-4H3 1-(3-hydroxy-2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one CC=CC(=O)C1=C(C(=CCC1(C)C)O)C 2.500 163072197 COCONUT:(CNP0367959);SUPERNATURAL:(SN0217998);PUBCHEM:(163072197) 3145730 207.138 258 4.299 731120786332387001 731117602566179142 1473 +1 1 0.830 0.874 -25.168 0.940 0.333 176.455 C19H30O8 [M - H2O + H]+ C19H29O7+ SWYRVCGNMNAFEK InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3 Roseoside CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C -1.000 154790214;101020610;21630887;9930064;23757167;101993230;162970362;162970363;162970364;162970365;162970366;162970367;162970368;162970369;162970370;162970371;6325925;10317980;129316932;44570408;44631964;13857517;11165077;133561811;133562826;133568293;73815023;132587006 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029772);TeroMol:(TKC023591 TKC120951 TKC092617 TKC023581 TKC092616 TKC092615 TKC119649 TKC023569);SUPERNATURAL:(SN0357571);MESH:(9930064 10317980 13857517 73815023 129316932 133561811 133562826);FooDB:(FDB000979 FDB003421 FDB013547);PUBCHEM:(154790214 101020610 21630887 9930064 23757167 101993230 162970362 162970363 162970364 162970365 162970366 162970367 162970368 162970369 162970370 162970371 6325925 10317980 129316932 44570408 44631964 13857517 11165077 133561811 133562826 133568293 73815023 132587006);GNPS:(CCMSLIB00000851547);COCONUT:(CNP0241893);CHEBI:(139452 168230);DSSTox:(DTXSID101316706);LOTUS:(Q105262983 Q105262979 Q105262987 Q104400350 Q105262984 Q105262981 Q105262986 Q104197738 Q104396389 Q105262980);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SWYRVCGNMNAFEK-UHFFFAOYSA-N) 138306130046 369.191 258 4.299 731120776291223194 731117602683619666 1476 +1 1 0.066 0.066 -369.448 1.000 1.000 66.486 C31H25NO10 [M + H]+ C31H26NO10+ KXOLQGBVBOQHTJ InChI=1S/C31H25NO10/c1-41-23(37)12-17(18-10-15-5-2-4-14-6-3-9-32(26(14)15)31(18)40)24-21(35)13-22(36)25-27(38)28(39)29(42-30(24)25)16-7-8-19(33)20(34)11-16/h2,4-5,7-8,10-11,13,17,33-36,39H,3,6,9,12H2,1H3 methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]-3-{2-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraen-3-yl}propanoate COC(=O)CC(C1=CC2=C3C(=CC=C2)CCCN3C1=O)C4=C(C=C(C5=C4OC(=C(C5=O)O)C6=CC(=C(C=C6)O)O)O)O 3.700 97960173;97960174;71827334 COCONUT:(CNP0281818);SUPERNATURAL:(SN0198138);PUBCHEM:(97960173 97960174 71827334) 3145730 572.156 258 4.299 731120802375599876 731117602759117146 1478 +1 1 0.091 0.091 -112.355 1.000 0.500 177.684 C13H20O3 [M + H]+ C13H21O3+ QJLQJNOTGYJCQZ InChI=1S/C13H20O3/c1-10(2)6-4-8-12(13(15)16)9-5-7-11(3)14/h6,9H,4-5,7-8H2,1-3H3,(H,15,16) (E)-2-(4-Methylpent-3-enyl)-6-oxohept-2-enoic acid CC(=CCCC(=CCCC(=O)C)C(=O)O)C 2.400 146116235;146116236 TeroMol:(TKC031404);PUBCHEM:(146116235 146116236) 8388610 225.149 258 4.299 731120826115360608 731117602608122186 1474 +1 1 0.536 0.676 -97.474 0.999 0.968 25.241 C17H22O10 [M + Na]+ C17H22NaO10+ KKLWTTVTWMTNBP InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20) 3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CC(=O)O -0.417 101354884;4477332;5280550;53999443;137918197;69969436;69969437;69970473;162872384;6121909;25102044;25244357;69278899;439847;57002673 COCONUT:(CNP0137124);HMDB:(HMDB0303764);METACYC:(1-SINAPOYL-D-GLUCOSE);CHEBI:(141763 145341);SUPERNATURAL:(SN0188047);KEGG:(C02919);FooDB:(FDB021088);PUBCHEM:(101354884 4477332 5280550 53999443 137918197 69969436 69969437 69970473 162872384 6121909 25102044 25244357 69278899 439847 57002673);DSSTox:(DTXSID00649458 DTXSID801291032);LOTUS:(Q76280931);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KKLWTTVTWMTNBP-UHFFFAOYSA-N) 138280962426 409.111 258 4.299 731120829999286136 731117602645870926 1475 +1 1 0.709 0.686 -33.153 1.000 1.000 139.994 C24H38O12 [M + H]+ C24H39O12+ ZHAMWJWQXSZIAQ InChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3 4-hydroxy-3,5,5-trimethyl-4-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl}cyclohex-2-en-1-one CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O)(C)C -3.100 21592448;14466051;101707487;125041131;125041132;125041133;125041134;73809383 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0321494);HMDB:(HMDB0035520);TeroMol:(TKC023574);CHEBI:(168188);SUPERNATURAL:(SN0470159);FooDB:(FDB014212);PUBCHEM:(21592448 14466051 101707487 125041131 125041132 125041133 125041134 73809383);DSSTox:(DTXSID101117370);LOTUS:(Q110198062);PUBCHEMANNOTATIONDRUG:(null) 138306125866 519.244 258 4.299 731121156882369738 731117602721368406 1477 +1 1 0.004 0.004 -341.049 0.999 0.985 137.898 C26H45NO12 [M + H]+ C26H46NO12+ MEXONKPSBXUYLB InChI=1S/C26H45NO12/c1-25(2,3)39-24(32)10-8-7-9-20(28)27-26(17-36-14-11-21(29)33-4,18-37-15-12-22(30)34-5)19-38-16-13-23(31)35-6/h7-19H2,1-6H3,(H,27,28) Tert-butyl 6-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-6-oxohexanoate CC(C)(C)OC(=O)CCCCC(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC -0.100 124164378 PUBCHEM:(124164378) 2 564.302 258 4.299 731120792888084184 731117602801060190 1479 +1 1 0.753 0.819 -49.518 1.000 0.999 219.756 C19H30O8 [M + H]+ C19H31O8+ SWYRVCGNMNAFEK InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3 Roseoside CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C -1.000 154790214;101020610;21630887;9930064;23757167;101993230;162970362;162970363;162970364;162970365;162970366;162970367;162970368;162970369;162970370;162970371;6325925;10317980;129316932;44570408;44631964;13857517;11165077;133561811;133562826;133568293;73815023;132587006 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029772);TeroMol:(TKC023591 TKC120951 TKC092617 TKC023581 TKC092616 TKC092615 TKC119649 TKC023569);SUPERNATURAL:(SN0357571);MESH:(9930064 10317980 13857517 73815023 129316932 133561811 133562826);FooDB:(FDB000979 FDB003421 FDB013547);PUBCHEM:(154790214 101020610 21630887 9930064 23757167 101993230 162970362 162970363 162970364 162970365 162970366 162970367 162970368 162970369 162970370 162970371 6325925 10317980 129316932 44570408 44631964 13857517 11165077 133561811 133562826 133568293 73815023 132587006);GNPS:(CCMSLIB00000851547);COCONUT:(CNP0241893);CHEBI:(139452 168230);DSSTox:(DTXSID101316706);LOTUS:(Q105262983 Q105262979 Q105262987 Q104400350 Q105262984 Q105262981 Q105262986 Q104197738 Q104396389 Q105262980);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SWYRVCGNMNAFEK-UHFFFAOYSA-N) 138306130046 387.202 258 4.300 731120797606676217 731117602838808930 1480 +1 1 0.217 0.556 -46.045 1.000 1.000 31.086 C24H38O12 [M + Na]+ C24H38NaO12+ ZHAMWJWQXSZIAQ InChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3 4-hydroxy-3,5,5-trimethyl-4-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl}cyclohex-2-en-1-one CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O)(C)C -3.100 21592448;14466051;101707487;125041131;125041132;125041133;125041134;73809383 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0321494);HMDB:(HMDB0035520);TeroMol:(TKC023574);CHEBI:(168188);SUPERNATURAL:(SN0470159);FooDB:(FDB014212);PUBCHEM:(21592448 14466051 101707487 125041131 125041132 125041133 125041134 73809383);DSSTox:(DTXSID101117370);LOTUS:(Q110198062);PUBCHEMANNOTATIONDRUG:(null) 138306125866 541.226 258 4.300 731120805764597531 731117602914306410 1482 +1 1 0.092 0.119 -345.333 0.993 0.965 42.520 C27H33NO13 [M + H]+ C27H34NO13+ DRYLFSKCXKHLKH InChI=1S/C27H33NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,6-7,9-11,13,16-17,19,21-23,26-27,29,32-34H,1,4-5,8,12H2,2H3,(H-,30,31,35,36)/p+1 1-(3-carboxypropyl)-5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-3-carboxylate COC(=O)C1=COC(C(C1C=CC2=CC(=C[N+](=C2)CCCC(=O)O)C(=O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O -0.400 24879108;24879109 TeroMol:(TKC020853);SUPERNATURAL:(SN0073838);MESH:(24879109);PUBCHEM:(24879108 24879109);LOTUS:(Q110187089 Q104987712);PUBMED:(null) 277872710 580.204 258 4.300 731120837137991566 731117602876557670 1481 +1 1 0.459 0.633 -145.496 1.000 1.000 53.807 C19H23NO3 [M + H]+ C19H24NO3+ MLIBORQWQWVNCO InChI=1S/C19H24NO3/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20/h4-7,12-14,18,21H,8-10H2,1-3H3/q+1 (4S,4aS,7R,7aS,12bS)-9-methoxy-3,3-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O)C 1.562 124784487;124784488;124784489;5362448;16407254;124301343;97296017;99980438;99980442;98121556;98121557;61065;11920964;11920965;24840154 NORMAN:(NS00070001);SUPERNATURAL:(SN0228700);PUBCHEM:(124784487 124784488 124784489 5362448 16407254 124301343 97296017 99980438 99980442 98121556 98121557 61065 11920964 11920965 24840154);DSSTox:(DTXSID10924985 DTXSID30861767 DTXSID70980224);PUBMED:(null) 137440264258 314.176 258 4.303 731120852682082235 731117603073689970 1484 +1 1 0.398 0.653 -16.018 1.000 1.000 102.830 C26H28O14 [M + Na]+ C26H28NaO14+ MMDUKUSNQNWVET InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 Shaftoside C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O -2.200 118701405;154828492;21550921;21722005;124871091;124871092;124871093;20841899;159606619;5320110;22524412;162946544;162946545;162946546;162946547;162946548;162946549;162946550;162946551;162946552;162946553;162946554;162946555;162946556;162946557;162946558;162946559;165340638;93472736;93472737;93472738;93472739;131707497;13644669;182689;185958;442619;442658;3550102;133562575;11972480;49794094;44182918;44257663;44257664;44257668;44257698;44257700;138107387;138454316 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033571);BloodExposome:(44257663 182689 3550102 442658);LIPIDMAPS:(LMPK12110207 LMPK12110244 LMPK12110242 LMPK12110212 LMPK12110208);SUPERNATURAL:(SN0229342);MESH:(182689 442658 3550102 44257663);FooDB:(FDB002463 FDB011641 FDB011642 FDB011643);PUBCHEM:(118701405 154828492 21550921 21722005 124871091 124871092 124871093 20841899 159606619 5320110 22524412 162946544 162946545 162946546 162946547 162946548 162946549 162946550 162946551 162946552 162946553 162946554 162946555 162946556 162946557 162946558 162946559 165340638 93472736 93472737 93472738 93472739 131707497 13644669 182689 185958 442619 442658 3550102 133562575 11972480 49794094 44182918 44257663 44257664 44257668 44257698 44257700 138107387 138454316);GNPS:(CCMSLIB00000845234);COCONUT:(CNP0217099);NORMAN:(NS00097542);CHEBI:(9047 142905 139467 7513);KEGG:(C10110 C10181);DSSTox:(DTXSID101116322 DTXSID201318298 DTXSID901317427);LOTUS:(Q104171826 Q105167675 Q105167653 Q115950654 Q104395732 Q27107518 Q105167680 Q105167674 Q104251512 Q105167673 Q105167682 Q104395894 Q27108250);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(MMDUKUSNQNWVET-UHFFFAOYSA-N) 140449681790 587.138 258 4.304 731120791751427789 731117603115633014 1485 +1 1 0.431 0.686 -8.349 1.000 1.000 201.090 C26H28O14 [M + H]+ C26H29O14+ MMDUKUSNQNWVET InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 Shaftoside C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O -2.200 118701405;154828492;21550921;21722005;124871091;124871092;124871093;20841899;159606619;5320110;22524412;162946544;162946545;162946546;162946547;162946548;162946549;162946550;162946551;162946552;162946553;162946554;162946555;162946556;162946557;162946558;162946559;165340638;93472736;93472737;93472738;93472739;131707497;13644669;182689;185958;442619;442658;3550102;133562575;11972480;49794094;44182918;44257663;44257664;44257668;44257698;44257700;138107387;138454316 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033571);BloodExposome:(44257663 182689 3550102 442658);LIPIDMAPS:(LMPK12110207 LMPK12110244 LMPK12110242 LMPK12110212 LMPK12110208);SUPERNATURAL:(SN0229342);MESH:(182689 442658 3550102 44257663);FooDB:(FDB002463 FDB011641 FDB011642 FDB011643);PUBCHEM:(118701405 154828492 21550921 21722005 124871091 124871092 124871093 20841899 159606619 5320110 22524412 162946544 162946545 162946546 162946547 162946548 162946549 162946550 162946551 162946552 162946553 162946554 162946555 162946556 162946557 162946558 162946559 165340638 93472736 93472737 93472738 93472739 131707497 13644669 182689 185958 442619 442658 3550102 133562575 11972480 49794094 44182918 44257663 44257664 44257668 44257698 44257700 138107387 138454316);GNPS:(CCMSLIB00000845234);COCONUT:(CNP0217099);NORMAN:(NS00097542);CHEBI:(9047 142905 139467 7513);KEGG:(C10110 C10181);DSSTox:(DTXSID101116322 DTXSID201318298 DTXSID901317427);LOTUS:(Q104171826 Q105167675 Q105167653 Q115950654 Q104395732 Q27107518 Q105167680 Q105167674 Q104251512 Q105167673 Q105167682 Q104395894 Q27108250);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(MMDUKUSNQNWVET-UHFFFAOYSA-N) 140449681790 565.156 258 4.307 731120860143749095 731117603157576058 1486 +1 2 0.432 0.432 -249.305 0.323 0.397 67.814 C24H23N5O6 [M + H]+ C24H24N5O6+ LYHICGQIYNSSRP InChI=1S/C24H23N5O6/c1-14-21(23(32)29(28(14)2)16-7-5-4-6-8-16)26-20(30)13-35-18-10-9-15(12-19(18)34-3)11-17-22(31)27-24(33)25-17/h4-12H,13H2,1-3H3,(H,26,30)(H2,25,27,31,33) N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-{[(4Z)-2,5-dioxoimidazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetamide CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)COC3=C(C=C(C=C3)C=C4C(=O)NC(=O)N4)OC 2.200 137747658 PUBCHEM:(137747658) 2 478.172 259 4.313 731120867672524787 731117603199519102 1487 +1 1 0.995 0.995 -216.606 1.000 1.000 36.055 C16H24N4O3 [M + H]+ C16H25N4O3+ CCZXUYRSGKPBHZ InChI=1S/C16H24N4O3/c1-22-13-7-5-12(11-14(13)23-2)6-8-15(21)19-9-3-4-10-20-16(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,21)(H4,17,18,20) N-(4-carbamimidamidobutyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide COC1=C(C=C(C=C1)C=CC(=O)NCCCCN=C(N)N)OC 1.382 101041564;53714809;10245456 COCONUT:(CNP0112796);SUPERNATURAL:(SN0042386);PUBCHEM:(101041564 53714809 10245456);PUBMED:(null) 3145794 321.193 259 4.320 731120794410616558 731117603312765318 1490 +1 1 0.137 0.137 -213.506 1.000 1.000 169.980 C18H21NO3 [M + H]+ C18H22NO3+ HMKDPQCXNBOIEW InChI=1S/C18H21NO3/c1-20-14-6-4-12(5-7-14)18-15-11-17(22-3)16(21-2)10-13(15)8-9-19-18/h4-7,10-11,18-19H,8-9H2,1-3H3 6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline COC1=CC=C(C=C1)C2C3=CC(=C(C=C3CCN2)OC)OC 2.900 6927598;6927599;723212;723213;3788901;2828609 COCONUT:(CNP0367295);SUPERNATURAL:(SN0129592);PUBCHEM:(6927598 6927599 723212 723213 3788901 2828609);PUBMED:(null) 3145794 300.160 259 4.324 731120803390621456 731117603358902666 1491 +1 1 0.067 0.067 -441.878 0.594 0.633 27.615 C36H45N9O8 [M + Na]+ C36H45N9NaO8+ CDWXSPKJKIUEQF InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39) Cyclotheonamide A C1CC2C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC(C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N -0.200 5287991;23426288;4628293;101652762;162942522;162942523;6168358;6475601;155293186;90982125;88573356;59817380;46936939;44331282;44378628 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0212862);NORMAN:(NS00073669);SUPERNATURAL:(SN0043086);MESH:(4628293 5287991 101652762);PUBCHEM:(5287991 23426288 4628293 101652762 162942522 162942523 6168358 6475601 155293186 90982125 88573356 59817380 46936939 44331282 44378628);LOTUS:(Q27095088);PUBMED;KNAPSACK:(CDWXSPKJKIUEQF-UHFFFAOYSA-N) 288620630 754.329 259 4.324 731120878728710182 731117603396651406 1492 +1 1 0.073 0.073 -236.872 1.000 1.000 133.645 C13H25NO9 [M + H]+ C13H26NO9+ UEZIBPZHJNOZNX InChI=1S/C13H25NO9/c1-22-13-12(21)11(20)10(19)7(23-13)3-14-2-6(16)9(18)8(17)5(14)4-15/h5-13,15-21H,2-4H2,1H3 2-(hydroxymethyl)-1-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]piperidine-3,4,5-triol COC1C(C(C(C(O1)CN2CC(C(C(C2CO)O)O)O)O)O)O -4.000 67261566;9905901;129682445;134969638;69897479;66790924;66940277;69111664;69346376;69366354;132051602;68744;68852132 COCONUT:(CNP0290590);SUPERNATURAL:(SN0368632);MESH:(9905901);PUBCHEM:(67261566 9905901 129682445 134969638 69897479 66790924 66940277 69111664 69346376 69366354 132051602 68744 68852132);DSSTox:(DTXSID90155477);PUBMED:(null) 137442099270 340.161 259 4.324 731120884395214932 731117603438594450 1493 +1 1 0.142 0.142 -198.980 1.000 0.993 110.573 C27H27N3O6 [M + H]+ C27H28N3O6+ SEXFENPLVYHFAK InChI=1S/C27H27N3O6/c31-24(14-13-21-12-7-15-36-21)28-18-25(32)29-22(16-19-8-3-1-4-9-19)26(33)30-23(27(34)35)17-20-10-5-2-6-11-20/h1-15,22-23H,16-18H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35) 3-(2-Furyl)-acryloyl-glycyl-l-phenylalanyl-l-phenylalanine C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)CNC(=O)C=CC3=CC=CO3 2.974 54302042 PUBCHEM:(54302042) 2 490.198 259 4.325 731120832058689411 731117603480537494 1494 +1 1 0.341 0.341 -277.497 0.840 0.191 102.333 C27H37N5O11 [M + Na]+ C27H37N5NaO11+ HMIZCIYTOAXBDV InChI=1S/C27H37N5O11/c1-3-13-41-20-27(21-42-14-4-2,19-29-23(37)15-28)22-43-18-26(40)32(16-24(38)30(5-9-33)6-10-34)17-25(39)31(7-11-35)8-12-36/h9-12H,5-8,15-22,28H2,1-2H3,(H,29,37) 2-amino-N-[2-[[2-[bis[2-[bis(2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethoxy]methyl]-3-prop-1-ynoxy-2-(prop-1-ynoxymethyl)propyl]acetamide CC#COCC(CNC(=O)CN)(COCC(=O)N(CC(=O)N(CC=O)CC=O)CC(=O)N(CC=O)CC=O)COC#CC -2.700 117768317 PUBCHEM:(117768317) 2 630.241 260 4.328 731120883514411081 731117603539257754 1495 +1 1 0.262 0.262 -237.361 1.000 1.000 70.556 C17H23NO6 [M + H]+ C17H24NO6+ VEPJDXJBPAPOJL InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3 Ethyl 3-(((benzyloxy)carbonyl)-(2-ethoxy-2-oxoethyl)amino)propanoate CCOC(=O)CCN(CC(=O)OCC)C(=O)OCC1=CC=CC=C1 2.100 54758795 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(54758795);DSSTox:(DTXSID80716536) 137506062338 338.160 260 4.331 731120809472362278 731117603577006494 1496 +1 1 0.042 0.042 -135.725 1.000 0.500 238.162 C14H16O2 [M + H3N + H]+ C14H20NO2+ GHGVTAIZSIEPAE InChI=1S/C14H16O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h1,3,5,7,10,12,15-16H,9,11,13-14H2 tetradeca-2,8,10-trien-4,6-diyne-1,14-diol C(CC=CC=CC#CC#CC=CCO)CO 2.100 101416715;163019332 COCONUT:(CNP0295561);SUPERNATURAL:(SN0105724);PUBCHEM:(101416715 163019332);LOTUS:(Q105008524 Q105008523) 271581186 234.149 260 4.333 731120812441929522 731117603618949538 1497 +1 1 0.206 0.302 -50.525 1.000 0.999 77.235 C16H28O7 [M + H]+ C16H29O7+ BWDNUPYHNRPALP InChI=1S/C16H28O7/c1-10(2)4-3-5-11(6-7-17)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h4,6,12-21H,3,5,7-9H2,1-2H3 2-{[4-hydroxy-2-(4-methylpent-3-en-1-yl)but-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CCCC(=CCO)COC1C(C(C(C(O1)CO)O)O)O)C 0.095 163187956;162911629;162911630 COCONUT:(CNP0180500);TeroMol:(TKC171926 TKC021857);SUPERNATURAL:(SN0037132);PUBCHEM:(163187956 162911629 162911630);LOTUS:(Q104947134 Q104947133) 279969794 333.191 260 4.335 731120856834443217 731117603656698278 1498 +1 1 0.543 0.543 -71.843 1.000 0.701 90.937 C21H36O11 [M + H]+ C21H37O11+ UZALKJRPASPETQ InChI=1S/C21H36O11/c1-12(6-7-22)4-3-5-13(2)8-29-19-17(26)16(25)15(24)14(32-19)9-30-20-18(27)21(28,10-23)11-31-20/h5-6,14-20,22-28H,3-4,7-11H2,1-2H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl)oxy]oxane-3,4,5-triol CC(=CCO)CCC=C(C)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O -1.700 162917014;162917015 COCONUT:(CNP0186336);TeroMol:(TKC019266);SUPERNATURAL:(SN0383943);PUBCHEM:(162917014 162917015) 11534338 465.234 260 4.335 731120891001243767 731117603698641322 1499 +1 1 0.335 0.586 -99.240 1.000 0.456 73.840 C21H30O10 [M + H3N + H]+ C21H34NO10+ NDFUYJPVVCJYNZ InChI=1S/C21H30O10/c1-11(6-15(24)25)4-5-21(29)12(2)7-13(23)8-20(21,3)10-30-19-18(28)17(27)16(26)14(9-22)31-19/h4-7,14,16-19,22,26-29H,8-10H2,1-3H3,(H,24,25) 5-[1-hydroxy-2,6-dimethyl-4-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)COC2C(C(C(C(O2)CO)O)O)O -1.200 51694551;51694553;51694555;51694557;75130932;162918721;162918722;45783222 COCONUT:(CNP0188099);TeroMol:(TKC134993 TKC134992 TKC173093 TKC039521 TKC134994 TKC173094);CHEBI:(181513);SUPERNATURAL:(SN0242315);PUBCHEM:(51694551 51694553 51694555 51694557 75130932 162918721 162918722 45783222);LOTUS:(Q105177519 Q105177521);GNPS:(CCMSLIB00000849339);PUBMED 279973986 460.218 260 4.335 731120895413651609 731117603736390062 1500 +1 1 0.315 0.315 -139.323 1.000 0.500 148.381 C15H18O4 [M + H]+ C15H19O4+ CHAXDCUKALGGBK InChI=1S/C15H18O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h4-5,8-9,11,13,16H,6H2,1-3H3 4-hydroxy-3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,6H,9bH-naphtho[1,2-b]furan-2,6-dione CC1C2C(CC3(C(=O)C=CC(=C3C2OC1=O)C)C)O 0.700 21730247;21730248;15737285;73827043;24812583 COCONUT:(CNP0163114);TeroMol:(TKC038009 TKC134624 TKC134623);SUPERNATURAL:(SN0045560);PUBCHEM:(21730247 21730248 15737285 73827043 24812583);LOTUS:(Q104958522 Q104958519) 279969794 263.128 260 4.335 731120823145793359 731117603774138802 1501 +1 1 0.262 0.327 -157.434 1.000 0.993 31.648 C21H30O10 [M + Na]+ C21H30NaO10+ CJHGTMOIRWFTHH InChI=1S/C21H30O10/c1-11(6-15(24)25)4-5-21(29)12(7-13(23)8-20(21,2)3)10-30-19-18(28)17(27)16(26)14(9-22)31-19/h4-7,14,16-19,22,26-29H,8-10H2,1-3H3,(H,24,25) (6S)-13-O-beta-D-Glucopyranosylabscisic acid CC(=CC(=O)O)C=CC1(C(=CC(=O)CC1(C)C)COC2C(C(C(C(O2)CO)O)O)O)O -1.200 102132625 TeroMol:(TKC039522);PUBCHEM:(102132625) 8388610 465.174 260 4.335 731120885288601695 731117603816081846 1502 +1 1 0.407 0.407 -153.528 1.000 0.998 137.150 C22H34O12 [M + H]+ C22H35O12+ LFAZJMJJLQUOPK InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate CC1=C(C(CC=C1)(C)C)C(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.700 124905098;124905099;124905100;124905101;51694529;51694530;51694531;51694532;45783213;71552546 COCONUT:(CNP0155125);TeroMol:(TKC022169);SUPERNATURAL:(SN0203733);PUBCHEM:(124905098 124905099 124905100 124905101 51694529 51694530 51694531 51694532 45783213 71552546);LOTUS:(Q105150932);GNPS:(CCMSLIB00000846231 CCMSLIB00000845725);PUBMED:(null) 279973954 491.213 260 4.337 731120895883413672 731117603853830586 1503 +1 1 0.429 0.429 -85.898 1.000 1.000 88.098 C10H12O5 [M + H]+ C10H13O5+ WKTHQEDVWJCEQZ InChI=1S/C10H12O5/c1-3-15-10(13)6-4-7(11)9(12)8(5-6)14-2/h4-5,11-12H,3H2,1-2H3 3-Methoxy-4,5-dihydroxybenzoic acid ethyl ester CCOC(=O)C1=CC(=C(C(=C1)OC)O)O 1.302 19044023 PUBCHEM:(19044023) 2 213.076 260 4.341 731120827436566381 731117603895773630 1504 +1 1 0.408 0.408 -71.631 1.000 1.000 58.787 C27H30O16 [M + Na]+ C27H30NaO16+ VHTOMBVVQFERBF InChI=1S/C27H30O16/c28-6-12-16(32)20(36)22(38)25(41-12)14-10(31)5-11-15(18(14)34)19(35)26(24(40-11)8-1-3-9(30)4-2-8)43-27-23(39)21(37)17(33)13(7-29)42-27/h1-5,12-13,16-17,20-23,25,27-34,36-39H,6-7H2 6-C-Glucosylkaempferol 3-O-Glucoside C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O -1.700 102465134;74977502;44257781;68610406 COCONUT:(CNP0426266);LIPIDMAPS:(LMPK12110325);SUPERNATURAL:(SN0390678);PUBCHEM:(102465134 74977502 44257781 68610406);LOTUS:(Q105286615);KNAPSACK:(VHTOMBVVQFERBF-UHFFFAOYSA-N) 2419064850 633.143 260 4.341 731120857622972380 731117603933522370 1505 +1 1 0.634 0.826 -25.772 1.000 1.000 123.550 C27H30O16 [M + H]+ C27H31O16+ LKZDFKLGDGSGEO InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 Panasenoside C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O -0.900 154831923;124899888;124899889;124899890;124899891;162476552;9986191;5282155;5488766;135398083;22524567;162974924;162974925;162974926;162974927;162974928;162974929;156620271;25245637;10371538;90658606;90659051;90659052;13647412;44258739;44258802 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037534 HMDB0304398 HMDB0304696);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5282155);LIPIDMAPS:(LMPK12111666 LMPK12111730);SUPERNATURAL:(SN0208371);MESH:(5282155 5488766 44258802);FooDB:(FDB016616 FDB016668 FDB030950 FDB097304);PUBCHEM:(154831923 124899888 124899889 124899890 124899891 162476552 9986191 5282155 5488766 135398083 22524567 162974924 162974925 162974926 162974927 162974928 162974929 156620271 25245637 10371538 90658606 90659051 90659052 13647412 44258739 44258802);GNPS:(CCMSLIB00000079957 CCMSLIB00000848127 CCMSLIB00000848126);COCONUT:(CNP0246678);METACYC:(CPD-15105 CPD-8067);PLANTCYC:(CPD-8067 CPD-15105);CHEBI:(31743 139414 80528);KEGG:(C12634 C16490);DSSTox:(DTXSID201317852 DTXSID20941769 DTXSID50165012);LOTUS:(Q105153362 Q27149572 Q83034130 Q27114674 Q105153357);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LKZDFKLGDGSGEO-UHFFFAOYSA-N) 140516661630 611.162 260 4.341 731120952879811014 731117603971271110 1506 +1 1 0.152 0.152 -369.723 1.000 0.962 72.386 C19H25NO8 [M + H]+ C19H26NO8+ GWMMTXPUFREJAY InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3 ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O 0.400 101630361;131751633 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0305605);HMDB:(HMDB0034873);CHEBI:(190835);SUPERNATURAL:(SN0117205);FooDB:(FDB013447);PUBCHEM:(101630361 131751633);DSSTox:(DTXSID401211606);PUBCHEMANNOTATIONDRUG:(null) 138029301802 396.166 261 4.343 731120964145711592 731117604013214154 1507 +1 1 0.059 0.059 -424.849 1.000 0.992 69.708 C29H37NO12 [M + H]+ C29H38NO12+ RPUCXGXPWYXBOD InChI=1S/C29H37NO12/c1-15(31)37-14-28-22(41-25(35)19-9-8-10-30-13-19)11-20-23(39-17(3)33)29(28,42-26(20,5)6)27(7,36)12-21(38-16(2)32)24(28)40-18(4)34/h8-10,13,20-24,36H,11-12,14H2,1-7H3 Maytine CC(=O)OCC12C(CC3C(C1(C(CC(C2OC(=O)C)OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C4=CN=CC=C4 0.900 101324728;163083592;163083593;15560165 COCONUT:(CNP0392537);TeroMol:(TKC035874);SUPERNATURAL:(SN0331943);PUBCHEM:(101324728 163083592 163083593 15560165);LOTUS:(Q105243024 Q105243025 Q105243026);KNAPSACK:(RPUCXGXPWYXBOD-UHFFFAOYSA-N) 279969810 592.240 261 4.344 731120870793086974 731117604050962894 1508 +1 1 0.309 0.309 -208.487 1.000 1.000 112.858 C27H28O16 [M + H]+ C27H29O16+ RFXZKDFDWHTMBH InChI=1S/C27H28O16/c28-7-14-17(32)20(35)24(42-27-22(37)19(34)21(36)25(43-27)26(38)39)23(41-14)16-11(31)6-13-15(18(16)33)10(30)5-12(40-13)8-1-3-9(29)4-2-8/h1-6,14,17,19-25,27-29,31-37H,7H2,(H,38,39) 6-(2-O-beta-D-Galactopyranuronosyl-beta-D-glucopyranosyl)-4',5,7-trihydroxyflavone C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O -1.100 102105685 PUBCHEM:(102105685) 2 609.146 261 4.344 731121742503679954 731117604092905938 1509 +1 1 0.015 0.015 -285.181 0.996 0.996 71.982 C16H17N5O4 [M + H]+ C16H18N5O4+ MZKPZDRFDHZNND InChI=1S/C16H17N5O4/c1-3-19(4-2)13-7-5-12(6-8-13)17-18-15-10-9-14(20(22)23)11-16(15)21(24)25/h5-11H,3-4H2,1-2H3 N,N-Diethyl-4[(2,4-dinitrophenyl)azo]aniline CCN(CC)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] 4.200 80767 NORMAN:(NS00044571);PUBCHEM:(80767);DSSTox:(DTXSID101039500) 137439215618 344.135 261 4.346 731120969841576447 731117604130654678 1510 +1 1 0.396 0.396 -125.395 0.999 0.995 32.512 C16H22O10 [M + H]+ C16H23O10+ XYYMELWQHNGIOY InChI=1S/C16H22O10/c1-23-14(22)7-5-24-15(10-6(7)2-3-8(10)18)26-16-13(21)12(20)11(19)9(4-17)25-16/h2-3,5-6,8-13,15-21H,4H2,1H3 Citrifoside COC(=O)C1=COC(C2C1C=CC2O)OC3C(C(C(C(O3)CO)O)O)O -1.900 161850388;163039496;16203752;101836390 COCONUT:(CNP0319989);TeroMol:(TKC023159);SUPERNATURAL:(SN0443810);MESH:(16203752);PUBCHEM:(161850388 163039496 16203752 101836390);LOTUS:(Q110189557 Q105344746);PUBMED:(null);KNAPSACK:(XYYMELWQHNGIOY-UHFFFAOYSA-N) 279969878 375.129 261 4.356 731120898093811891 731117604172597722 1511 +1 1 0.948 0.973 -8.924 1.000 1.000 123.194 C15H12O7 [M + H]+ C15H13O7+ CXQWRCVTCMQVQX InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H Distylin C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 1.500 163322611;101697092;70862948;25200369;25244891;712316;712318;471;10185;439533;443758;12309272 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242509 HMDB0303943);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(471 439533 10185);LIPIDMAPS:(LMPK12140721);SUPERNATURAL:(SN0058400);MESH:(439533);FooDB:(FDB030075);PUBCHEM:(163322611 101697092 70862948 25200369 25244891 712316 712318 471 10185 439533 443758 12309272);GNPS:(CCMSLIB00003137419 CCMSLIB00000078894);COCONUT:(CNP0268073);NORMAN:(NS00015857 NS00115878);METACYC:(Flavonol-3-O-D-Glucosides Curacins N-Acyl-1-lyso-PE 23S-rRNA-pseudouridine2605 Phosphatidylcholines-38-4 Apo-Base-off-His-on-Enzymes Chromenes CPD-474 CPD-10291 tRNA-Containing-5AminoMe-2-ThioUrdines nu-Carrageenan CPD3O-0 4prime-Hydroxyflavanones Phosphatidylcholines-38-2 N-terminal-Amino-Acids Flavonol-3-O-6-O-Malonyl-B-D-Glu Steroid-13-Dione 4-Hydroxyflavanones Phosphatidylcholines-38-3 1-Hydroxy-3-Oxo-Steroids GlcCer-42-1-3s 4-Methoxyflavanones Nostopeptolides Aliphatic-Diamines Flavonol-3-O-Glucoside-7-O-Rhamnosides Myristoylated-Glycine-in-Proteins Short-Chain-234-Saturated-acyl-CoAs Flavonol-3-O-Glu-16-Glu-7-O-Rhams Protein-nitrosothiol-L-alanine CPD-576 PRENYLCHALCONES Dihydroquercetins Benzosemiquinones Protein-Serines PROTEIN-LIPOYLLYSINE Type-I-LTA N-terminal-N-Ac-L-Serine-Histone-4 CPD-17485 Release-factor-N5-Methyl-L-glutamine N-Stearoyl-1-lyso-PE N-4-aminobutylidene-eIF5A-lysine Cerebrosides);PLANTCYC:(CPD-474);CHEBI:(17948 41963 60037 58329 38747 32330 75747);KEGG:(C12316 C01617);DSSTox:(DTXSID301017215 DTXSID8022450);LOTUS:(Q104972048 Q104972046 Q27104486 Q27114878 Q27145521 Q412191);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CXQWRCVTCMQVQX-UHFFFAOYSA-N) 140651141502 305.066 262 4.362 731122619595562444 731117604210346462 1512 +1 3 0.011 0.011 -305.550 0.110 0.269 53.033 C13H24N6O5 [M + H]+ C13H25N6O5+ SGFKUZVEDUHGQY InChI=1S/C13H24N6O5/c1-7(6-20)18-12(24)9(5-10(21)22)19-11(23)8(14)3-2-4-17-13(15)16/h6-9H,2-5,14H2,1H3,(H,18,24)(H,19,23)(H,21,22)(H4,15,16,17) H-Arg-Asp-Ala-al CC(C=O)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)N -5.600 46870028 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(46870028) 16777218 345.189 262 4.365 731120876761581578 731117604260678114 1513 +1 1 0.068 0.068 -542.517 0.999 0.999 54.336 C30H39NO12 [M + H]+ C30H40NO12+ SCWMUAQYGSITAI InChI=1S/C30H39NO12/c1-15-8-9-20-18(7-6-12-31-20)26(37)40-13-27(4)19-10-11-29(14-39-16(2)32)22(35)21(34)24(42-25(15)36)28(5,38)30(29,43-27)23(19)41-17(3)33/h6-7,12,15,19,21-24,34-35,38H,8-11,13-14H2,1-5H3 Austronine CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4CCC5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)O)O)COC(=O)C)C 0.200 101408621 TeroMol:(TKC040630);PUBCHEM:(101408621) 8388610 606.255 262 4.365 731120878707738652 731117604302621158 1514 +1 1 0.737 0.906 -41.702 1.000 1.000 88.619 C20H25NO4 [M + H]+ C20H26NO4+ MPYHGNAJOKCMAQ InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3 Tritopin CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC 3.300 6947028;6947029;25201876;821396;24180174;92732;442304 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030211);SUPERNATURAL:(SN0232221);FooDB:(FDB002030);PUBCHEM:(6947028 6947029 25201876 821396 24180174 92732 442304);COCONUT:(CNP0353044);NORMAN:(NS00041023 NS00094131);METACYC:(CPD-15937 CPD-8924);PLANTCYC:(CPD-8924 CPD-15937);CHEBI:(76102 76105 75999 76106 76101 76103 76001);KEGG:(C20712 C17592 C09555);DSSTox:(DTXSID00871570 DTXSID101031318 DTXSID10356308);LOTUS:(Q27145751 Q27893877 Q27145755);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(MPYHGNAJOKCMAQ-UHFFFAOYSA-N) 138298132858 344.186 262 4.366 731120883334055997 731117604352952810 1515 +1 1 0.018 0.018 -241.562 1.000 0.934 170.883 C21H39NO8 [M + H]+ C21H40NO8+ BHPWSSSCINABBK InChI=1S/C21H39NO8/c1-19(2,3)29-17(24)8-12-27-15-21(22,14-26-11-7-10-23)16-28-13-9-18(25)30-20(4,5)6/h10H,7-9,11-16,22H2,1-6H3 Tert-butyl 3-[2-amino-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-3-(3-oxopropoxy)propoxy]propanoate CC(C)(C)OC(=O)CCOCC(COCCC=O)(COCCC(=O)OC(C)(C)C)N -0.200 117768301 PUBCHEM:(117768301) 2 434.276 262 4.367 731120887406725227 731117604403284462 1516 +1 1 0.072 0.072 -108.375 1.000 1.000 142.107 C12H12O3 [M + H]+ C12H13O3+ HSOAIPRTHLEQFI InChI=1S/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3 1,3,5-Triacetylbenzene CC(=O)C1=CC(=CC(=C1)C(=O)C)C(=O)C 1.000 69904 NORMAN:(NS00037966);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(69904);DSSTox:(DTXSID50228530);PUBMED:(null) 137506324546 205.086 262 4.368 731120891030603905 731117604445227506 1517 +1 1 0.146 0.373 -111.225 1.000 0.333 312.801 C13H20O2 [M + H]+ C13H21O2+ LFINYQLDKKVZCA InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,12H,7-8H2,1-4H3 3,3,5-trimethyl-4-(3-oxobut-1-en-1-yl)cyclohexan-1-one CC1CC(=O)CC(C1C=CC(=O)C)(C)C 1.900 21630917;135390877;137552078;73815041 COCONUT:(CNP0133015);TeroMol:(TKC025322);SUPERNATURAL:(SN0203939);PUBCHEM:(21630917 135390877 137552078 73815041);LOTUS:(Q105151027) 279969794 209.154 262 4.369 731120877990512660 731117604491364854 1518 +1 1 0.743 0.923 -41.150 1.000 1.000 89.771 C19H23NO4 [M + H]+ C19H24NO4+ BHLYRWXGMIUIHG InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3 Reticline CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC 3.000 74428078;25203074;71752017;71752018;24180311;10233;439653;440586;44229231 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003601);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(10233 439653);SUPERNATURAL:(SN0025618);MESH:(10233 439653);FooDB:(FDB002089);PUBCHEM:(74428078 25203074 71752017 71752018 24180311 10233 439653 440586 44229231);COCONUT:(CNP0262911 CNP0394698 CNP0471823);NORMAN:(NS00041820);METACYC:(CPD-21512 R-RETICULINE S-RETICULINE);PLANTCYC:(R-RETICULINE S-RETICULINE);CHEBI:(16718 26533 58144 17428 57873);KEGG:(C05178 C12328 C02105);DSSTox:(DTXSID001317199 DTXSID00858366 DTXSID60858367 DTXSID80331501);LOTUS:(Q82096614 Q104667286 Q6122828);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BHLYRWXGMIUIHG-UHFFFAOYSA-N BHLYRWXGMIUIHG-UHFFFAOYSA-O) 138369436030 330.170 262 4.374 731120973784222230 731117604533307898 1519 +1 1 0.033 0.033 -135.647 0.441 0.494 25.773 C11H8N2O3 [M + Na]+ C11H8N2NaO3+ OQWZYCADSKTIOH InChI=1S/C11H8N2O3/c14-13(15)11-7-6-10(16-11)8-12-9-4-2-1-3-5-9/h1-8H N-(5-Nitrofurfurylidene)aniline C1=CC=C(C=C1)N=CC2=CC=C(O2)[N+](=O)[O-] 3.006 9077 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9077);DSSTox:(DTXSID701303561) 137506062338 239.043 263 4.375 731120881333372978 731117604571056638 1520 +1 1 0.100 0.100 -193.781 1.000 0.999 144.177 C16H29NO8 [M + H]+ C16H30NO8+ UOOZYEUJQMGVEI InChI=1S/C16H29NO8/c1-10(8-18)7-17-11(2)3-4-23-5-6-24-16-15(22)14(21)13(20)12(9-19)25-16/h8,10,12-17,19-22H,2-7,9H2,1H3 (2S)-2-methyl-3-[4-[2-[(3R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]but-1-en-2-ylamino]propanal CC(CNC(=C)CCOCCOC1C(C(C(C(O1)CO)O)O)O)C=O -1.300 160176440 PUBCHEM:(160176440) 2 364.197 263 4.376 731120901356980414 731117604608805378 1521 +1 1 0.118 0.118 -136.565 1.000 1.000 308.460 C15H20O5 [M + H]+ C15H21O5+ JPJJVAXMKUXVAG InChI=1S/C15H20O5/c1-8-6-11-10(9(2)13(16)19-11)7-12-14(3,17)4-5-15(8,12)20-18/h10-12,17-18H,1-2,4-7H2,3H3 7a-hydroperoxy-5-hydroxy-5-methyl-3,8-dimethylidene-dodecahydroazuleno[6,5-b]furan-2-one CC1(CCC2(C1CC3C(CC2=C)OC(=O)C3=C)OO)O 0.800 13994569;122206364 COCONUT:(CNP0300575);TeroMol:(TKC189982);SUPERNATURAL:(SN0171657);PUBCHEM:(13994569 122206364);LOTUS:(Q105132849) 279969794 281.139 263 4.376 731120944130492781 731117604650748422 1522 +1 1 0.070 0.070 -431.188 0.999 0.976 69.873 C24H35NO9 [M + H]+ C24H36NO9+ FKPODEFTCJTHKY InChI=1S/C24H35NO9/c1-3-31-19-9-13(18-10-15(25-12(2)27)14-5-4-6-16(14)32-18)7-8-17(19)33-24-23(30)22(29)21(28)20(11-26)34-24/h7-9,14-16,18,20-24,26,28-30H,3-6,10-11H2,1-2H3,(H,25,27) N-[(2S,4S,4aR,7aS)-2-[3-ethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide CCOC1=C(C=CC(=C1)C2CC(C3CCCC3O2)NC(=O)C)OC4C(C(C(C(O4)CO)O)O)O 0.500 110154032;110154033 PUBCHEM:(110154032 110154033) 2 482.239 263 4.376 731120895099078797 731117604730440206 1524 +1 1 0.014 0.014 -318.775 1.000 1.000 92.859 C17H19NO6 [M + H]+ C17H20NO6+ SGFADPVAFNZBOF InChI=1S/C17H19NO6/c19-10-12-23-17(21)18-9-11-22-14-5-7-16(8-6-14)24-15-3-1-13(20)2-4-15/h1-8,19-20H,9-12H2,(H,18,21) 2-hydroxyethyl N-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]carbamate C1=CC(=CC=C1O)OC2=CC=C(C=C2)OCCNC(=O)OCCO 2.141 139597061 NORMAN:(NS00067365);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(139597061);DSSTox:(DTXSID301028690);PUBCHEMANNOTATIONDRUG:(null) 137539878914 334.129 263 4.376 731120945275537801 731117604688497162 1523 +1 1 -Infinity -Infinity -432.561 1.000 1.000 102.198 C8H8FNO5 [M + H]+ C8H9FNO5+ KFAGJPNFERWZJA InChI=1S/C8H8FNO5/c9-8(6(14)15)3-2(11)1-7(10,4(3)8)5(12)13/h3-4H,1,10H2,(H,12,13)(H,14,15) (1R,6S)-2-amino-6-fluoro-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid C1C(=O)C2C(C1(C(=O)O)N)C2(C(=O)O)F -4.200 9837317;66788181;10176768;69081583;90735441;68394945;70214818;10751228;57459587 PUBCHEMANNOTATIONBIO:(null);MESH:(9837317);PUBCHEM:(9837317 66788181 10176768 69081583 90735441 68394945 70214818 10751228 57459587);PUBMED:(null) 16777286 218.045 263 4.377 731121217401982501 731117604772383250 1525 +1 1 0.309 0.309 -111.044 1.000 0.500 283.952 C13H22O3 [M + H]+ C13H23O3+ RZMRKQQJGBTKOK InChI=1S/C13H22O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h6,10,12,14-15H,4-5,7-8H2,1-3H3 4-(3,4-dihydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one CC1=CC(=O)CC(C1CCC(CO)O)(C)C 0.800 74065368;156011196;23583100 COCONUT:(CNP0168123);TeroMol:(TKC025274);SUPERNATURAL:(SN0339453);PUBCHEM:(74065368 156011196 23583100);LOTUS:(Q105248454);PUBMED:(null) 279969858 227.165 263 4.379 731120909418432757 731117604810131990 1526 +1 1 0.016 0.016 -236.268 1.000 0.975 86.738 C21H37NO11 [M + H]+ C21H38NO11+ MRCWEINQSGSHLT InChI=1S/C21H37NO11/c1-5-6-7-28-17-16(31-20-18(17)32-21(3,4)33-20)11(25)9-29-19-13(22-10(2)24)15(27)14(26)12(8-23)30-19/h11-20,23,25-27H,5-9H2,1-4H3,(H,22,24) 6-O-[2-(acetylamino)-2-deoxyhexopyranosyl]-3-O-butyl-1,2-O-(1-methylethylidene)hexofuranose CCCCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C -1.400 124769236;124769237;124769238;124769239;51471657;51471658;51471659;51471660;3691908 PUBCHEM:(124769236 124769237 124769238 124769239 51471657 51471658 51471659 51471660 3691908) 2 480.244 263 4.379 731120908109809898 731117604856269338 1527 +1 1 0.072 0.072 -114.168 0.998 0.500 83.204 C11H7NO3 [M + H3N + H]+ C11H11N2O3+ RVFOCDWNBXMHPM InChI=1S/C11H7NO3/c13-6-8-5-4-7-2-1-3-9(11(14)15)10(7)12-8/h1-6H,(H,14,15) 2-Formylquinoline-8-carboxylicacid C1=CC2=C(C(=C1)C(=O)O)N=C(C=C2)C=O 1.500 83813716 PUBCHEM:(83813716) 2 219.077 263 4.379 731120946902927776 731117604894018078 1528 +1 1 0.027 0.027 -216.617 1.000 1.000 82.150 C11H7NO3 [M + H]+ C11H8NO3+ HBGZBVPXPDNXOV InChI=1S/C11H7NO3/c1-2-7-15-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-6H,7H2 N-(Propargyloxy)phthalimide C#CCON1C(=O)C2=CC=CC=C2C1=O 1.262 78357 NORMAN:(NS00049446);PUBCHEM:(78357);DSSTox:(DTXSID50196745) 137439215618 202.050 263 4.380 731120911951792394 731117604948544034 1529 +1 6 0.028 0.028 -174.642 0.028 0.079 33.313 C9H16N2O2S4 [M + H]+ C9H17N2O2S4+ VJMCDMPLTRMFMA InChI=1S/C9H16N2O2S4/c1-9(2,3)16-17-11(4)8(12)13-10-7-14-5-6-15-7/h5-6H2,1-4H3 2-((O-(N-Methyl-N-(tert-butylthiosulfenyl)carbamoyl)oximino))-1,3-dithiolane CC(C)(C)SSN(C)C(=O)ON=C1SCCS1 3.600 3059608 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3059608);DSSTox:(DTXSID10227665) 137506062338 313.015 263 4.380 731120906935404759 731117604990487078 1530 +1 1 0.113 0.113 -196.213 1.000 1.000 176.371 C11H8N2O3 [M + H]+ C11H9N2O3+ CBMXFPHUADQWJW InChI=1S/C11H8N2O3/c12-5-8(11(13)14)3-7-1-2-9-10(4-7)16-6-15-9/h1-4H,6H2,(H2,13,14) 3-(1,3-Benzodioxol-5-yl)-2-cyanoacrylamide C1OC2=C(O1)C=C(C=C2)C=C(C#N)C(=O)N 0.799 5714118;19166639;276896 NORMAN:(NS00016366);PUBCHEM:(5714118 19166639 276896);PUBMED:(null) 262210 217.061 263 4.380 731120950698772923 731117605036624426 1531 +1 1 0.067 0.067 -228.001 1.000 1.000 173.392 C13H16N2O4 [M + H]+ C13H17N2O4+ DWFNEOGXOLFRRK InChI=1S/C13H16N2O4/c1-3-11(16)14-9-5-8(13(18)19)6-10(7-9)15-12(17)4-2/h5-7H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,18,19) 3,5-Bis(propanoylamino)benzoate CCC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)CC 0.700 6953138;893385 NORMAN:(NS00061183);PUBCHEM:(6953138 893385);DSSTox:(DTXSID101003947);PUBMED:(null) 137439215682 265.119 263 4.381 731120905433843913 731117605078567470 1532 +1 1 0.051 0.102 -424.170 0.999 0.990 40.085 C20H25NO7 [M + H]+ C20H26NO7+ BIRIKJCIZIGMEK InChI=1S/C20H25NO7/c1-24-9-8-21-11-14(19(22)27-4)18(15(12-21)20(23)28-5)13-6-7-16(25-2)17(10-13)26-3/h6-7,10-12,18H,8-9H2,1-5H3 4-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester COCCN1C=C(C(C(=C1)C(=O)OC)C2=CC(=C(C=C2)OC)OC)C(=O)OC 1.700 2055736 CHEBI:(107944);PUBCHEM:(2055736);PUBMED:(null) 98 392.171 263 4.382 731120909607176447 731117605120510514 1533 +1 1 0.046 0.046 -311.331 1.000 1.000 83.172 C15H22N2O5 [M + H]+ C15H23N2O5+ JWXOAOUZIHUGMP InChI=1S/C15H22N2O5/c1-2-3-4-5-6-7-8-9-12-10-13(16(19)20)15(18)14(11-12)17(21)22/h10-11,18H,2-9H2,1H3 2,6-Dinitro-4-nonylphenol CCCCCCCCCC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-] 6.400 77729 NORMAN:(NS00030892);PUBCHEM:(77729);DSSTox:(DTXSID90193970) 137439215618 311.161 263 4.382 731120908030118111 731117605158259254 1534 +1 1 0.146 0.179 -250.010 1.000 0.998 50.816 C20H23NO5 [M + H]+ C20H24NO5+ OVJXYLKOQXXUAJ InChI=1S/C20H23NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,9,14,22-23H,6-8,10H2,1-3H3 Capaurimine COC1=C(C(=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O)OC 2.600 163007996;5315668;14263918 COCONUT:(CNP0282746);SUPERNATURAL:(SN0276244);PUBCHEM:(163007996 5315668 14263918);LOTUS:(Q105200771 Q104394108);KNAPSACK:(OVJXYLKOQXXUAJ-UHFFFAOYSA-N) 271581202 358.165 263 4.386 731120917807040800 731117605233756734 1536 +1 1 0.418 0.446 -110.748 0.995 0.933 21.594 C19H32O8 [M + Na]+ C19H32NaO8+ SFWRIMLPYCHTOP InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h9,11,13,15-18,20,22-25H,5-8H2,1-4H3 CC1=C(C(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O 0.604 TeroMol:(TKC023617) 8388608 411.200 263 4.386 731120917995784491 731117605271505474 1537 +1 1 0.105 0.105 -298.229 1.000 0.999 83.219 C14H15NO9 [M + H]+ C14H16NO9+ PXAGSWBDUVOULJ InChI=1S/C14H15NO9/c16-7-8(17)10(12(20)21)23-13(9(7)18)24-14-11(19)15-5-3-1-2-4-6(5)22-14/h1-4,7-10,13-14,16-18H,(H,15,19)(H,20,21) HBOA glucuronide C1=CC=C2C(=C1)NC(=O)C(O2)OC3C(C(C(C(O3)C(=O)O)O)O)O -1.000 156960851;156960859 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0240378 HMDB0240438);SUPERNATURAL:(SN0297401);FooDB:(FDB093594);PUBCHEM:(156960851 156960859) 554696714 342.082 263 4.386 731120919174383926 731117605309254214 1538 +1 1 0.984 0.984 -106.260 1.000 1.000 55.718 C18H39NO6 [M + H]+ C18H40NO6+ ACOIBCLPZUUUOP InChI=1S/C18H39NO6/c19-15(14-20)17(22)16(21)12-10-8-6-4-2-1-3-5-7-9-11-13-18(23,24)25/h15-17,20-25H,1-14,19H2 Trihydroxy-phytosphingosine C(CCCCCCC(C(C(CO)N)O)O)CCCCCCC(O)(O)O 1.800 129665752 PUBCHEM:(129665752) 2 366.285 263 4.386 731120953227938257 731117605351197258 1539 +1 1 0.850 0.850 -200.269 1.000 1.000 106.418 C19H28O7 [M + H]+ C19H29O7+ VAXHELKDGGSASL InChI=1S/C19H28O7/c1-19(2)7-12(21)6-11-5-10(3-4-13(11)19)9-25-18-17(24)16(23)15(22)14(8-20)26-18/h5-6,13-18,20,22-24H,3-4,7-9H2,1-2H3 Neosedumoside Iii CC1(CC(=O)C=C2C1CCC(=C2)COC3C(C(C(C(O3)CO)O)O)O)C -0.500 101463170;74929792;44131813;44231510 COCONUT:(CNP0300335);TeroMol:(TKC025767);SUPERNATURAL:(SN0385410);PUBCHEM:(101463170 74929792 44131813 44231510);LOTUS:(Q105283052) 279969794 369.191 263 4.387 731120932017342796 731117605388945998 1540 +1 1 0.543 0.803 -24.478 1.000 1.000 65.128 C27H30O17 [M + H]+ C27H31O17+ RDUAJIJVNHKTQC InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2 Quosp C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O -1.200 42613954;160597176;5282166;14185727;14185728;162964070;162964071;162964072;162964073;162964074;162964075;162964076;162964077;162964078;141643493;141643495;131858129;138911130;44259096;44259142;44259144 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037537);LIPIDMAPS:(LMPK12112046 LMPK12112092 LMPK12112094);SUPERNATURAL:(SN0322617);MESH:(5282166);FooDB:(FDB016619);PUBCHEM:(42613954 160597176 5282166 14185727 14185728 162964070 162964071 162964072 162964073 162964074 162964075 162964076 162964077 162964078 141643493 141643495 131858129 138911130 44259096 44259142 44259144);COCONUT:(CNP0235373);METACYC:(CPD-14849 CPD-15106);PLANTCYC:(CPD-15106 CPD-14849);CHEBI:(192456 144438 169481 32082);KEGG:(C12667);DSSTox:(DTXSID101184442 DTXSID101313714 DTXSID60940039);LOTUS:(Q105234460 Q104196504 Q104392837 Q27114777 Q105234458 Q105234453);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RDUAJIJVNHKTQC-UHFFFAOYSA-N) 140445354366 627.157 263 4.388 731120933753784663 731117605430889042 1541 +1 1 0.855 0.909 -5.916 1.000 1.000 119.985 C15H10O7 [M + H]+ C15H11O7+ REFJWTPEDVJJIY InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H Quercetin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 1.367 21600688;5280343;101792073;101792074;162641822;156767820;156767821;156767823;88462991;59574960;130367129;46906036;91069955;12305312;49849859;49849860 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0005794);MiMeDB:(MMDBc0031154);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5284452 5280343);LIPIDMAPS:(LMPK12110004);SUPERNATURAL:(SN0322960);HSDB:(117-39-5);MESH:(5280343);FooDB:(FDB011904);PUBCHEM:(21600688 5280343 101792073 101792074 162641822 156767820 156767821 156767823 88462991 59574960 130367129 46906036 91069955 12305312 49849859 49849860);GNPS:(CCMSLIB00000077221 CCMSLIB00004684190 CCMSLIB00000077171);COCONUT:(CNP0103504);NORMAN:(NS00001142);METACYC:(2-METHYL-BUTANOYL-DIHYDROLIPOYL-E2 CPD-520 SMA-0000263 SMA-0000266 SMA-0000631);PLANTCYC:(CPD-520);CHEBI:(16243 57694);KEGG:(C00389);DSSTox:(DTXSID4021218 DTXSID9021219);LOTUS:(Q409478);YMDB:(YMDB01777);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(REFJWTPEDVJJIY-UHFFFAOYSA-N) 141724949374 303.051 263 4.388 731120928527681857 731117605472832086 1542 +1 1 0.215 0.373 -136.808 1.000 0.976 55.900 C19H21NO4 [M + H]+ C19H22NO4+ FQPSOJRHFJUUMC InChI=1S/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-6-16(21)19(24-2)8-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3 (-)-Govadine COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)O)OC)O 2.600 6453963;10336558;57335757 COCONUT:(CNP0178495);SUPERNATURAL:(SN0092869);MESH:(6453963);PUBCHEM:(6453963 10336558 57335757);DSSTox:(DTXSID90209101);PUBMED:(null);KNAPSACK:(FQPSOJRHFJUUMC-UHFFFAOYSA-N) 137442099286 328.155 263 4.388 731120935821576546 731117605510580826 1543 +1 1 0.356 0.819 -9.232 1.000 1.000 56.204 C27H30O17 [M + Na]+ C27H30NaO17+ UTECWQIXBMWRRR InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2 Quercetin 3-Galactosyl-(1->4)-Galactoside C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O -1.800 124900070;124900072;124900074;124900077;9960791;53341693;14048507;102154189;102154359;162990724;162990725;162990726;162990727;162990728;162990729;162990730;162990731;10211337;10304622;122361330;44259095;44259097;44259234;73670978 COCONUT:(CNP0263713);LIPIDMAPS:(LMPK12112045 LMPK12112047 LMPK12112190);SUPERNATURAL:(SN0379437);PUBCHEM:(124900070 124900072 124900074 124900077 9960791 53341693 14048507 102154189 102154359 162990724 162990725 162990726 162990727 162990728 162990729 162990730 162990731 10211337 10304622 122361330 44259095 44259097 44259234 73670978);LOTUS:(Q105278715 Q104387674 Q105278719 Q105278718 Q105278716);GNPS:(CCMSLIB00000845247 CCMSLIB00000848525);PUBMED:(null);KNAPSACK:(UTECWQIXBMWRRR-UHFFFAOYSA-N) 2419069010 649.138 263 4.389 731120961452968413 731117605548329566 1544 +1 2 0.023 0.023 -389.813 0.331 0.232 111.013 C27H26ClN3O6 [M + H]+ C27H27ClN3O6+ KWKHDFKBNRNPFK InChI=1S/C27H26ClN3O6/c1-3-14-36-20-11-9-19(10-12-20)26(33)29-17-25(32)31-30-16-18-8-13-23(24(15-18)35-2)37-27(34)21-6-4-5-7-22(21)28/h4-13,15-16H,3,14,17H2,1-2H3,(H,29,33)(H,31,32) 2-Meo-4-(2-(((4-propoxybenzoyl)amino)AC)carbohydrazonoyl)phenyl 2-chlorobenzoate CCCOC1=CC=C(C=C1)C(=O)NCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3Cl)OC 5.100 9620585;5825263;3434709 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9620585 5825263 3434709) 67108866 524.159 264 4.392 731120996584458845 731117605590272610 1545 +1 1 0.132 0.132 -232.788 1.000 1.000 137.367 C21H26N2O4 [M + H]+ C21H27N2O4+ NTTZCNSPNMRTSV InChI=1S/C21H26N2O4/c1-21(2,19(26)22-17(13-24)15-9-5-3-6-10-15)20(27)23-18(14-25)16-11-7-4-8-12-16/h3-12,17-18,24-25H,13-14H2,1-2H3,(H,22,26)(H,23,27) N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethylpropanediamide CC(C)(C(=O)NC(CO)C1=CC=CC=C1)C(=O)NC(CO)C2=CC=CC=C2 1.600 4058918;24209868;10904730 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4058918 24209868 10904730);DSSTox:(DTXSID10447861 DTXSID201163845);PUBMED:(null) 137506062402 371.197 264 4.392 731121005740624508 731117605632215654 1546 +1 1 0.561 0.645 -30.533 1.000 1.000 84.562 C27H30O15 [M + H]+ C27H31O15+ RQTTXGQDIROLTQ InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2 Meloside A C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O -1.400 154831638;9916590;160702278;102145101;101674609;101698596;162942272;162942273;162942274;162942275;25202838;185995;323971;49791997;44257671;44257673 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029484 HMDB0302583);LIPIDMAPS:(LMPK12110215 LMPK12110217);SUPERNATURAL:(SN0332716);MESH:(185995 101698596);FooDB:(FDB000615 FDB005272);PUBCHEM:(154831638 9916590 160702278 102145101 101674609 101698596 162942272 162942273 162942274 162942275 25202838 185995 323971 49791997 44257671 44257673);COCONUT:(CNP0212622);METACYC:(ISOVITEXIN-2-O-B-D-GLUCOSIDE);PLANTCYC:(ISOVITEXIN-2-O-B-D-GLUCOSIDE);CHEBI:(17379 58124 75432);KEGG:(C04199);DSSTox:(DTXSID40940411);LOTUS:(Q105243594 Q105243592 Q105243591 Q27145302 Q27102344 Q105243593);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RQTTXGQDIROLTQ-UHFFFAOYSA-N) 140445354366 595.167 264 4.393 731120946642880916 731117605669964394 1547 +1 1 0.045 0.045 -453.209 1.000 1.000 164.276 C19H19NO8 [M + H]+ C19H20NO8+ UULSPKJPSGCIMK InChI=1S/C19H19NO8/c1-10-15(21)17(23)18(24)19(27-10)28-14-8-4-12(5-9-14)16(22)11-2-6-13(7-3-11)20(25)26/h2-10,15,17-19,21,23-24H,1H3 4-[4-Nitrobenzoyl]phenyl 6-deoxy-alpha-D-mannopyranoside CC1C(C(C(C(O1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])O)O)O 1.936 101659147;3068334;10452914 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(101659147 3068334 10452914);DSSTox:(DTXSID90232292);PUBMED 137506062402 390.119 264 4.394 731121038712048359 731117605711907438 1548 +1 1 0.678 0.807 -20.246 1.000 0.990 81.501 C21H20O12 [M + H]+ C21H21O12+ OVSQVDMCBVZWGM InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 Hyperin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 0.400 51521831;51538333;67964649;94005022;5280804;5281643;5318390;5318574;5320845;5378597;51402807;134508329;22524459;69916445;102386402;162911731;162911732;162911733;162911734;162911735;162911736;162911737;6455156;5742688;89718967;140870744;92218159;25079947;25203368;45933929;60093724;148842048;90657624;71718904;93090065;132033982;24211968;68318041;153305279;59557448;10813969;130304727;46781931;93531727;12304321;12304322;12304323;12304324;12304327;12304328;12304330;12304331;11557027;133568467;11751616;11968606;44259091;44259136;73897337;57497930;68866016 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030775 HMDB0037362 HMDB0247252 HMDB0302881);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(44259136 11557027 11751616 5280804 5281643 90657624 25203368);LIPIDMAPS:(LMPK12112041 LMPK12112086 LMPK12112170);SUPERNATURAL:(SN0276481);MESH:(5280804 5281643 5378597 10813969 12304323 25203368 45933929 90657624);FooDB:(FDB002711 FDB006655 FDB016407 FDB021640);PUBCHEM:(51521831 51538333 67964649 94005022 5280804 5281643 5318390 5318574 5320845 5378597 51402807 134508329 22524459 69916445 102386402 162911731 162911732 162911733 162911734 162911735 162911736 162911737 6455156 5742688 89718967 140870744 92218159 25079947 25203368 45933929 60093724 148842048 90657624 71718904 93090065 132033982 24211968 68318041 153305279 59557448 10813969 130304727 46781931 93531727 12304321 12304322 12304323 12304324 12304327 12304328 12304330 12304331 11557027 133568467 11751616 11968606 44259091 44259136 73897337 57497930 68866016);GNPS:(CCMSLIB00000077231 CCMSLIB00000845303);COCONUT:(CNP0180599);NORMAN:(NS00003276 NS00069794 NS00079301);METACYC:(CPD-13509 CPD1F-437);PLANTCYC:(CPD-13509 CPD1F-437);CHEBI:(68352 67486 144437);KEGG:(C10073 C05623);DSSTox:(DTXSID3041110 DTXSID501028789 DTXSID60859399);LOTUS:(Q105201249 Q114780256 Q105201138 Q63398496 Q105201322 Q115949781 Q104193829 Q115949690 Q5242815 Q11644422 Q6086296 Q114780208 Q105201243 Q110183526 Q105201246 Q105201326 Q105201242 Q105201320 Q105201241 Q105201331 Q105201266);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(OVSQVDMCBVZWGM-UHFFFAOYSA-N) 140651141502 465.104 264 4.395 731120948471597488 731117605749656178 1549 +1 1 0.173 0.173 -269.403 1.000 0.675 93.837 C19H31NO10 [M + H]+ C19H32NO10+ GPEJELUDKHFAIJ InChI=1S/C19H31NO10/c21-8-13-16(26)17(27)18(28)19(30-13)29-9-12(23)15(25)14(24)11(22)7-20-6-10-4-2-1-3-5-10/h1-5,11-28H,6-9H2 1-(benzylamino)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-2,3,4,5-tetrol C1=CC=C(C=C1)CNCC(C(C(C(COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O -3.500 53850145;53850146;57112614 PUBCHEM:(53850145 53850146 57112614) 2 434.203 264 4.395 731121055598316384 731117605791599222 1550 +1 1 0.097 0.097 -326.132 1.000 1.000 256.418 C18H25NO3 [M + H]+ C18H26NO3+ MTZCCUBWERYGQB InChI=1S/C18H25NO3/c20-11-14-10-19(9-13-5-7-21-8-6-13)18-15-3-1-2-4-17(15)22-12-16(14)18/h1-4,13-14,16,18,20H,5-12H2 [(3S,3aS,9bR)-1-(oxan-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol C1COCCC1CN2CC(C3C2C4=CC=CC=C4OC3)CO 1.700 146120478 SUPERNATURAL:(SN0235295);PUBCHEM:(146120478) 1048578 304.191 264 4.396 731120970013542923 731117605829347962 1551 +1 1 0.583 0.716 -31.472 1.000 1.000 124.835 C21H20O10 [M + H]+ C21H21O10+ SGEWCQFRYRRZDC InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2 Vitexin C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O 0.200 51521844;51521845;9910645;6604315;6713958;5280441;5315264;5378180;51402824;154497677;134766482;134828015;58076568;162921448;162921449;162921450;162921451;162921452;162921453;162921454;25202782;25245530;24211987;140034636;12133241;12313765;12313766;12313767;133567538;49791957;44257650;44257655;44257692;57464656 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0259858 HMDB0301980);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280441);LIPIDMAPS:(LMPK12110194 LMPK12110199 LMPK12110236);SUPERNATURAL:(SN0344636);MESH:(5280441);FooDB:(FDB001706 FDB002501);PUBCHEM:(51521844 51521845 9910645 6604315 6713958 5280441 5315264 5378180 51402824 154497677 134766482 134828015 58076568 162921448 162921449 162921450 162921451 162921452 162921453 162921454 25202782 25245530 24211987 140034636 12133241 12313765 12313766 12313767 133567538 49791957 44257650 44257655 44257692 57464656);GNPS:(CCMSLIB00000081773 CCMSLIB00000084922);COCONUT:(CNP0190943);NORMAN:(NS00018314);METACYC:(VITEXIN);PLANTCYC:(VITEXIN);CHEBI:(16954 91693 57963 192299);KEGG:(C01460);DSSTox:(DTXSID90190287);LOTUS:(Q104197265 Q115949697 Q105252256 Q105252257 Q105252255 Q259075 Q105252253 Q105252271 Q105252261);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SGEWCQFRYRRZDC-UHFFFAOYSA-N) 140516923774 433.114 264 4.396 731121046937078558 731117605867096702 1552 +1 1 0.048 0.048 -239.732 1.000 0.012 51.988 C19H31NO11 [M + H]+ C19H32NO11+ VKPUKCUTYAXWQE InChI=1S/C19H31NO11/c1-11(21)20-16-18(30-14(4)24)17(29-13(3)23)15(10-28-12(2)22)31-19(16)27-9-8-26-7-6-25-5/h15-19H,6-10H2,1-5H3,(H,20,21) [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-methoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCCOCCOC)COC(=O)C)OC(=O)C)OC(=O)C -1.200 68231143;57076738 PUBCHEM:(68231143 57076738) 2 450.198 264 4.396 731120983414344262 731117605946788486 1554 +1 2 0.565 0.688 -64.558 0.244 0.500 126.518 C21H22O11 [M + H]+ C21H23O11+ FNJRUYGFVNGXTL InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)C4=CC(=C(C=C4)O)O -0.400 42607975;42607976;124871879;124871880;124871882;124871884;102370911;162904319;162904320;162904321;93326882;93326883;93326884;93326885;44715644;11476462;45271033;91023204 COCONUT:(CNP0172641);HMDB:(HMDB0304672);BloodExposome:(91023204);CHEBI:(179863 179862);LIPIDMAPS:(LMPK12140370 LMPK12140371);SUPERNATURAL:(SN0090386);FooDB:(FDB097274);PUBCHEM:(42607975 42607976 124871879 124871880 124871882 124871884 102370911 162904319 162904320 162904321 93326882 93326883 93326884 93326885 44715644 11476462 45271033 91023204);LOTUS:(Q104998329 Q104998331 Q104998332 Q104998333);GNPS:(CCMSLIB00000846267 CCMSLIB00000847961);PUBMED;KNAPSACK:(FNJRUYGFVNGXTL-UHFFFAOYSA-N) 2960134266 451.124 264 4.397 731121131662019654 731117606114560662 1558 +1 1 0.495 0.495 -114.986 1.000 1.000 115.184 C15H8O7 [M + H]+ C15H9O7+ LUTYTNLPIUCKBJ InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H Norwedelolactone C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O 2.100 5489605 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0171231);BloodExposome:(5489605);CHEBI:(191036);LIPIDMAPS:(LMPK12090041);SUPERNATURAL:(SN0215977);MESH:(5489605);PUBCHEM:(5489605);DSSTox:(DTXSID00214968);LOTUS:(Q72461994);PUBMED:(null);KNAPSACK:(LUTYTNLPIUCKBJ-UHFFFAOYSA-N) 139878989942 301.035 264 4.398 731121144974740588 731117606156503706 1559 +1 1 0.171 0.171 -158.325 0.999 0.488 141.820 C16H13NO3 [M + H3N + H]+ C16H17N2O3+ IOTUBGYZUXLZPC InChI=1S/C16H13NO3/c1-20-16-9-15(10-2-4-11(18)5-3-10)17-14-7-6-12(19)8-13(14)16/h2-9,18-19H,1H3 2-(4-Hydroxy-phenyl)-4-methoxy-quinolin-6-ol COC1=CC(=NC2=C1C=C(C=C2)O)C3=CC=C(C=C3)O 3.100 135424609 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(135424609);PUBMED:(null) 16777282 285.124 264 4.398 731121085629533151 731117606198446750 1560 +1 1 0.122 0.122 -519.967 0.869 0.509 43.056 C33H45NO14 [M + H]+ C33H46NO14+ RPEIGRSVENIHOL InChI=1S/C33H45NO14/c35-10-9-34-14-20(12-21(15-34)30(42)43)6-7-23-24(13-19-4-2-1-3-5-19)32(46-18-25(23)31(44)45-11-8-22(38)16-36)48-33-29(41)28(40)27(39)26(17-37)47-33/h6-7,12-15,18,22-24,26-29,32-33,35-41H,1-5,8-11,16-17H2/p+1 C1CCC(=CC2C(C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OCCC(CO)O)C=CC4=CC(=C[N+](=C4)CCO)C(=O)O)CC1 0.611 TeroMol:(TKC165888) 8388608 680.292 264 4.398 731121089765116910 731117606286527142 1562 +1 1 0.275 0.275 -385.021 1.000 1.000 62.679 C18H25NO7 [M + H]+ C18H26NO7+ GHOAQISTXDNQLM InChI=1S/C18H25NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,11,13-14,20,23-24H,1,5-9H2,2-3H3 Dehydrojacoline CC(C1(CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O)O -0.600 162893426;132282059 COCONUT:(CNP0160573);CHEBI:(136495);SUPERNATURAL:(SN0105930);PUBCHEM:(162893426 132282059) 3145762 368.171 264 4.398 731121147046726786 731117606244584098 1561 +1 1 0.782 0.838 -45.202 1.000 1.000 188.300 C19H30O8 [M + H]+ C19H31O8+ SWYRVCGNMNAFEK InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3 Roseoside CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C -1.000 154790214;101020610;21630887;9930064;23757167;101993230;162970362;162970363;162970364;162970365;162970366;162970367;162970368;162970369;162970370;162970371;6325925;10317980;129316932;44570408;44631964;13857517;11165077;133561811;133562826;133568293;73815023;132587006 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029772);TeroMol:(TKC023591 TKC120951 TKC092617 TKC023581 TKC092616 TKC092615 TKC119649 TKC023569);SUPERNATURAL:(SN0357571);MESH:(9930064 10317980 13857517 73815023 129316932 133561811 133562826);FooDB:(FDB000979 FDB003421 FDB013547);PUBCHEM:(154790214 101020610 21630887 9930064 23757167 101993230 162970362 162970363 162970364 162970365 162970366 162970367 162970368 162970369 162970370 162970371 6325925 10317980 129316932 44570408 44631964 13857517 11165077 133561811 133562826 133568293 73815023 132587006);GNPS:(CCMSLIB00000851547);COCONUT:(CNP0241893);CHEBI:(139452 168230);DSSTox:(DTXSID101316706);LOTUS:(Q105262983 Q105262979 Q105262987 Q104400350 Q105262984 Q105262981 Q105262986 Q104197738 Q104396389 Q105262980);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SWYRVCGNMNAFEK-UHFFFAOYSA-N) 138306130046 387.202 264 4.398 731121150511221912 731117606332664490 1563 +1 1 0.140 0.140 -106.793 1.000 0.500 205.662 C13H20O3 [M + H]+ C13H21O3+ QJLQJNOTGYJCQZ InChI=1S/C13H20O3/c1-10(2)6-4-8-12(13(15)16)9-5-7-11(3)14/h6,9H,4-5,7-8H2,1-3H3,(H,15,16) (E)-2-(4-Methylpent-3-enyl)-6-oxohept-2-enoic acid CC(=CCCC(=CCCC(=O)C)C(=O)O)C 2.400 146116235;146116236 TeroMol:(TKC031404);PUBCHEM:(146116235 146116236) 8388610 225.149 264 4.399 731120976338553377 731117606382996142 1564 +1 1 0.345 0.722 -51.857 1.000 0.909 59.371 C19H30O8 [M + Na]+ C19H30NaO8+ AURHKHAKYLTFJN InChI=1S/C19H30O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3 Macarangioside D CC(C=CC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)CO)O)O)O -1.200 154791044;21674142;101407952;101412231;102502407;162957028;162957029;162957030;125416625;73821784 COCONUT:(CNP0227972);TeroMol:(TKC023607 TKC023605);SUPERNATURAL:(SN0015888);MESH:(101412231);PUBCHEM:(154791044 21674142 101407952 101412231 102502407 162957028 162957029 162957030 125416625 73821784);LOTUS:(Q104919096 Q104919092 Q104919091 Q104919093 Q104919095);PUBMED:(null);KNAPSACK:(AURHKHAKYLTFJN-UHFFFAOYSA-N) 279969878 409.184 264 4.400 731121151912119459 731117606424939186 1565 +1 1 0.203 0.203 -221.651 1.000 0.755 171.299 C21H37NO8 [M + H]+ C21H38NO8+ JPGYYKGEEWMVAP InChI=1S/C21H37NO8/c1-3-4-5-6-7-8-9-10-11-16(25)15(22-14(2)24)13-29-21-20(28)19(27)18(26)17(12-23)30-21/h6-7,10-11,15-21,23,25-28H,3-5,8-9,12-13H2,1-2H3,(H,22,24) CCCCC=CCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C)O 0.300 164302575 PUBCHEM:(164302575) 2 432.260 264 4.400 731121039483800306 731117606500436662 1566 +1 1 0.564 0.591 -86.685 1.000 0.905 82.736 C16H13NO3 [M + H]+ C16H14NO3+ MVCLSAMNMAWXFQ InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19) Indole-3-14C-2-carboxylic acid, 5-(benzyloxy)- C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC(=C3)C(=O)O 3.081 25272517;165349036;81146 NORMAN:(NS00046696);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(25272517 165349036 81146);DSSTox:(DTXSID20216621 DTXSID701248416);PUBMED:(null) 137506324546 268.097 264 4.400 731120981958920761 731117606542379706 1567 +1 1 0.444 0.490 -48.762 1.000 0.333 240.854 C13H18O2 [M + H]+ C13H19O2+ LXJIURZYUSYVNB InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-7,14H,8H2,1-4H3 1-(3-hydroxy-2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one CC=CC(=O)C1=C(C(=CCC1(C)C)O)C 2.500 163072197 COCONUT:(CNP0367959);SUPERNATURAL:(SN0217998);PUBCHEM:(163072197) 3145730 207.138 264 4.401 731120999335922291 731117606613682878 1568 +1 1 0.050 0.049 -118.895 1.000 1.000 99.119 C16H16N2O4 [M + H]+ C16H17N2O4+ YPUBQEKLVQVTAM InChI=1S/C16H16N2O4/c17-15(19)10-21-14-8-6-12(7-9-14)18-16(20)11-22-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,17,19)(H,18,20) 2-[4-[(2-Phenoxyacetyl)amino]phenoxy]acetamide C1=CC=C(C=C1)OCC(=O)NC2=CC=C(C=C2)OCC(=O)N 1.759 52204569 PUBCHEM:(52204569) 2 301.119 264 4.401 731121043288034045 731117606664014530 1569 +1 1 0.072 0.072 -126.760 1.000 1.000 159.983 C18H16O4 [M + H]+ C18H17O4+ OJMDEDLCJJPJFR InChI=1S/C18H16O4/c19-17(20)13-4-2-1-3-9-15-10-5-6-11-16(15)12-7-8-14-18(21)22/h1-14H,(H,19,20)(H,21,22) 7-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]hepta-2,4,6-trienoic acid C1=CC=C(C(=C1)C=CC=CC=CC(=O)O)C=CC=CC(=O)O 3.800 9839140;85049853;75528783;10357202 COCONUT:(CNP0241885);SUPERNATURAL:(SN0267127);PUBCHEM:(9839140 85049853 75528783 10357202);LOTUS:(Q105193150 Q104193423) 271581186 297.113 264 4.403 731120993682000465 731117606705957574 1570 +1 2 0.846 0.846 -264.253 0.394 0.333 91.985 C20H33N3O7S [M + H]+ C20H34N3O7S+ ATDUOOQADZUTJX InChI=1S/C20H33N3O7S/c1-11-4-5-12(15(24)8-11)20(2,3)31-10-14(18(28)22-9-17(26)27)23-16(25)7-6-13(21)19(29)30/h11-14H,4-10,21H2,1-3H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30) 2-Amino-5-[[1-(carboxymethylamino)-3-[2-(4-methyl-2-oxocyclohexyl)propan-2-ylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid CC1CCC(C(=O)C1)C(C)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N -2.300 147007064 PUBCHEM:(147007064) 2 460.212 264 4.405 731121011872696967 731117606747900618 1571 +1 1 0.041 0.041 -559.377 0.702 0.500 154.652 C20H35N3O8S [M + H]+ C20H36N3O8S+ ORKNIPZHPCWIDI InChI=1S/C20H35N3O8S/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30) 3CLpro inhibitor 6a CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CCCCC2 1.000 154584285;154584286;162533699 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(154584285 154584286 162533699) 16777218 478.222 264 4.405 731121025961364137 731117606789843662 1572 +1 1 0.025 0.025 -330.520 0.964 0.929 39.032 C17H26N2O4 [M + Na]+ C17H26N2NaO4+ ICYRZCSOXVPRLZ InChI=1S/C17H26N2O4/c1-18(2)17(20)13-23-16-11-19(8-9-22-12-16)10-14-4-6-15(21-3)7-5-14/h4-7,16H,8-13H2,1-3H3 2-({4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-6-yl}oxy)-N,N-dimethylacetamide CN(C)C(=O)COC1CN(CCOC1)CC2=CC=C(C=C2)OC 0.800 75367801;163042521 COCONUT:(CNP0323850);SUPERNATURAL:(SN0142272);PUBCHEM:(75367801 163042521);PUBMED:(null) 3145794 345.179 264 4.406 731121100322180089 731117606831786706 1573 +1 2 0.044 0.160 -258.776 0.343 0.091 98.587 C16H24N4O3 [M + Na]+ C16H24N4NaO3+ ZIDDXFYEFIFTNI InChI=1S/C16H24N4O3/c1-17(2)15(21)18(3)16(22)20-11-9-19(10-12-20)13-5-7-14(23-4)8-6-13/h5-8H,9-12H2,1-4H3 1-Piperazinecarboxamide, N-((dimethylamino)carbonyl)-4-(4-methoxyphenyl)-N-methyl- CN(C)C(=O)N(C)C(=O)N1CCN(CC1)C2=CC=C(C=C2)OC 1.100 3066954 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3066954);DSSTox:(DTXSID40230541) 137506062338 343.174 264 4.407 731121031812418235 731117606915672794 1575 +1 1 0.128 0.168 -307.779 1.000 1.000 73.031 C20H23NO4 [M + Na]+ C20H23NNaO4+ BEIZGBSEZACCGQ InChI=1S/C20H23NO4/c1-23-16-6-4-12-8-9-21-11-14-13(10-15(21)18(12)19(16)22)5-7-17(24-2)20(14)25-3/h4-7,15,22H,8-11H2,1-3H3 3,4,11-trimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphen-12-ol COC1=C(C2=C(CCN3C2CC4=C(C3)C(=C(C=C4)OC)OC)C=C1)O 2.900 12302492;12302493 COCONUT:(CNP0104142);SUPERNATURAL:(SN0023254);PUBCHEM:(12302492 12302493);DSSTox:(DTXSID70960586) 137442099202 364.152 264 4.407 731121105288236036 731117606873729750 1574 +1 1 0.017 0.017 -483.326 0.951 0.998 59.715 C17H25ClN2O3 [M + H]+ C17H26ClN2O3+ VATFNKWOWBWJKB InChI=1S/C17H25ClN2O3/c1-2-3-4-5-6-7-10-19-16(22)12-17(23)20-14-11-13(18)8-9-15(14)21/h8-9,11,21H,2-7,10,12H2,1H3,(H,19,22)(H,20,23) N'-(5-chloro-2-hydroxyphenyl)-N-octylpropanediamide CCCCCCCCNC(=O)CC(=O)NC1=C(C=CC(=C1)Cl)O 4.800 53238848 CHEBI:(187859);PUBCHEM:(53238848);PUBMED:(null) 98 341.163 264 4.408 731121059234777963 731117607033113314 1577 +1 1 0.656 0.774 -62.860 1.000 1.000 241.404 C19H32O8 [M + H]+ C19H33O8+ SFWRIMLPYCHTOP InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h9,11,13,15-18,20,22-25H,5-8H2,1-4H3 CC1=C(C(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O 0.604 TeroMol:(TKC023617) 8388608 389.218 264 4.408 731121362667508028 731117607070862054 1578 +1 1 0.842 0.895 -42.758 1.000 1.000 118.756 C20H23NO4 [M + H]+ C20H24NO4+ YLRXAIKMLINXQY InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1 (+)-Magnoflorine (iodide) C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C 2.700 154831467;163186062;929259;3999;73337 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0304413);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(73337);SUPERNATURAL:(SN0453793);MESH:(73337);FooDB:(FDB030988);PUBCHEM:(154831467 163186062 929259 3999 73337);NORMAN:(NS00093888);METACYC:(CPD-9936);PLANTCYC:(CPD-9936);CHEBI:(6641);KEGG:(C09581);DSSTox:(DTXSID00195420 DTXSID20998677 DTXSID90943972);LOTUS:(Q105350271 Q105350270 Q15426208);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138367338862 342.171 265 4.409 731121365330891091 731117607150553834 1579 +1 1 0.072 0.072 -135.080 1.000 0.998 90.187 C16H10N2O4 [M + H]+ C16H11N2O4+ XGUYXXZKFDBJND InChI=1S/C16H10N2O4/c19-15-9-14(16(20)13-4-2-1-3-12(13)15)17-10-5-7-11(8-6-10)18(21)22/h1-9,17H 2-[(4-Nitrophenyl)amino]naphthalene-1,4-dione C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)[N+](=O)[O-] 3.061 279011 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(279011);DSSTox:(DTXSID50299265) 137506062338 295.072 265 4.409 731121068374166436 731117607209274094 1580 +1 1 0.624 0.802 -33.569 1.000 1.000 67.862 C33H40O20 [M + H]+ C33H41O20+ HKNBJSRIYRDSLB InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3 Manghaslin CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O -2.400 154831454;53882102;14299117;162947892;162947893;162947894;162947895;162947896;162947897;162947898;162947899;162947900;162947901;162947902;11498684;11828754;122216164;44259110;44259164 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037959 HMDB0302955);BloodExposome:(11498684 44259164);LIPIDMAPS:(LMPK12112060 LMPK12112115);SUPERNATURAL:(SN0128151);FooDB:(FDB007045 FDB017133);PUBCHEM:(154831454 53882102 14299117 162947892 162947893 162947894 162947895 162947896 162947897 162947898 162947899 162947900 162947901 162947902 11498684 11828754 122216164 44259110 44259164);GNPS:(CCMSLIB00000848668);COCONUT:(CNP0218462);CHEBI:(169386);DSSTox:(DTXSID201318331);LOTUS:(Q105029776 Q105029777 Q105029783 Q105029781 Q105029774 Q105029778 Q105029780 Q105029775 Q105029782);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(HKNBJSRIYRDSLB-UHFFFAOYSA-N) 140449419386 757.219 265 4.410 731121034370943686 731117607247022834 1581 +1 1 0.051 0.051 -270.333 1.000 1.000 51.638 C19H22FN3O2 [M + H]+ C19H23FN3O2+ DKWJOLVJSIUCDQ InChI=1S/C19H22FN3O2/c1-21(2)10-11-22-9-7-17-15(19(22)24)6-8-23(17)13-14-4-5-16(20)18(12-14)25-3/h4-9,12H,10-11,13H2,1-3H3 5-[2-(Dimethylamino)ethyl]-1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolo[3,2-c]pyridin-4-one CN(C)CCN1C=CC2=C(C1=O)C=CN2CC3=CC(=C(C=C3)F)OC 2.000 142600929 PUBCHEM:(142600929) 2 344.176 265 4.411 731121048925178676 731117607297354486 1582 +1 1 0.018 0.018 -313.898 0.989 0.521 22.907 C15H23N2O4P [M + H]+ C15H24N2O4P+ NYIGRAVFMWIUSN InChI=1S/C15H23N2O4P/c1-3-20-22(19,21-4-2)16-9-12-8-13(11-16)14-6-5-7-15(18)17(14)10-12/h5-7,12-13H,3-4,8-11H2,1-2H3 diethyl {6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}phosphonate CCOP(=O)(N1CC2CC(C1)C3=CC=CC(=O)N3C2)OCC 0.800 6575943;99976459;1801462;3833470 COCONUT:(CNP0365811);SUPERNATURAL:(SN0258482);PUBCHEM:(6575943 99976459 1801462 3833470);DSSTox:(DTXSID601105904) 137442099202 327.147 265 4.411 731121037856410332 731117607339297530 1583 +1 1 0.171 0.171 -419.089 1.000 0.915 70.779 C28H42N2O9 [M + H]+ C28H43N2O9+ MKZCNKFIPPKJHJ InChI=1S/C28H42N2O9/c1-13-9-16-21(17(32)10-13)24(34)22-15(23(16)33)3-2-4-18(22)38-27-26(36)28(37,25(35)19(12-31)39-27)7-5-14-6-8-30-20(29)11-14/h9-10,14-16,18-22,25-27,30-32,35-37H,2-8,11-12,29H2,1H3 1-[4-[2-(2-Aminopiperidin-1-ium-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-6-methyl-1,2,3,4,4a,8a,9a,10a-octahydroanthracene-9,10-dione CC1=CC2C(C(=C1)O)C(=O)C3C(C2=O)CCCC3OC4C(C(C(C(O4)CO)O)(CCC5CCNC(C5)N)O)O -1.200 162824757;162824758;162824759;162824760 COCONUT:(CNP0088474);SUPERNATURAL:(SN0428376);PUBCHEM:(162824757 162824758 162824759 162824760) 3145730 551.297 265 4.420 731121045112556296 731117607377046270 1584 +1 1 0.104 0.137 -232.774 0.981 0.618 222.223 C20H31NO14 [M + H]+ C20H32NO14+ XJQKQFRVSPIUIR InChI=1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2 2-[2,3-dihydroxy-4,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})cyclohexylidene]acetonitrile C1C(C(C(C(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O -5.900 102017271;162951798;131752336 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0222594);HMDB:(HMDB0038329);CHEBI:(187240);SUPERNATURAL:(SN0431993);FooDB:(FDB017664);PUBCHEM:(102017271 162951798 131752336);PUBCHEMANNOTATIONDRUG:(null) 590348330 510.180 265 4.421 731121241192074940 731117607414795010 1585 +1 1 0.778 0.845 -41.972 1.000 1.000 140.630 C19H30O7 [M + H]+ C19H31O7+ SZOPSAFLRCYJCX InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3 (6R,9S)-3-Oxo-Alpha-Ionol Beta-D-Glucoside CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C 0.000 154791031;21630888;101449893;38346679;38346683;9820702;163014446;163014440;163014441;163014442;163014443;163014444;163014445;101641608;101641609;44715458;131752058;73815024 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0289995);HMDB:(HMDB0036822);TeroMol:(TKC106672 TKC025174 TKC106673);CHEBI:(141407 169794);SUPERNATURAL:(SN0359544);FooDB:(FDB015770);PUBCHEM:(154791031 21630888 101449893 38346679 38346683 9820702 163014446 163014440 163014441 163014442 163014443 163014444 163014445 101641608 101641609 44715458 131752058 73815024);LOTUS:(Q105264300 Q105264304 Q105264301 Q105264303 Q105264302);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SZOPSAFLRCYJCX-UHFFFAOYSA-N) 867172474 371.207 265 4.425 731121053161425738 731117607452543750 1586 +1 1 0.058 0.058 -362.956 1.000 0.194 87.531 C21H37NO12 [M + H]+ C21H38NO12+ JBKLSCYIAAZAKZ InChI=1S/C21H37NO12/c1-10-17(31-11(2)24)15(27)19(32-12(3)25)21(30-10)34-18-14(26)13(9-23)33-20(16(18)28)29-8-6-4-5-7-22/h10,13-21,23,26-28H,4-9,22H2,1-3H3 5-aminopentyl 3-O-(2,4-di-O-acetyl-6-deoxy-alpha-L-talopyranosyl)-beta-D-glucopyranoside CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCCCCN)CO)O)OC(=O)C)O)OC(=O)C -1.900 129626724 CHEBI:(138187);PUBCHEM:(129626724) 34 496.239 266 4.426 731121060820224899 731117607490292490 1587 +1 1 0.033 0.033 -288.764 0.998 0.996 49.984 C18H24N2O6S [M + H]+ C18H25N2O6S+ KVYDDNILPOZLRN InChI=1S/C18H24N2O6S/c1-2-9-19-17(21)14-26-18(22)8-5-15-3-6-16(7-4-15)27(23,24)20-10-12-25-13-11-20/h3-8H,2,9-14H2,1H3,(H,19,21) [2-oxo-2-(propylamino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate CCCNC(=O)COC(=O)C=CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2 1.200 8790146 PUBCHEM:(8790146) 2 397.144 266 4.426 731121067111680910 731117607528041230 1588 +1 1 0.056 0.056 -262.292 0.999 0.005 32.058 C14H22N6O6 [M + H]+ C14H23N6O6+ AFPXBRWHIFJQTL InChI=1S/C14H22N6O6/c1-25-4-8-10(23)11(24)14(26-8)20-6-17-9-12(15-5-16-13(9)20)19-18-2-7(22)3-21/h5-8,10-11,14,18,21-24H,2-4H2,1H3,(H,15,16,19) (2R,3R,4S,5R)-2-[6-[2-(2,3-dihydroxypropyl)hydrazinyl]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol COCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)NNCC(CO)O)O)O -2.012 22986942;69855800 PUBCHEM:(22986942 69855800) 2 371.168 266 4.427 731121048400890667 731117607569984274 1589 +1 1 0.045 0.045 -269.661 1.000 0.575 194.716 C18H35NO8 [M + H]+ C18H36NO8+ ULFDDCMLZXCULT InChI=1S/C18H35NO8/c1-3-4-5-6-7-24-18-17(14(19)16(23)12(9-20)26-18)27-13-8-11(21)15(22)10(2)25-13/h10-18,20-23H,3-9,19H2,1-2H3 (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-2-hexoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-methyloxane-3,4-diol CCCCCCOC1C(C(C(C(O1)CO)O)N)OC2CC(C(C(O2)C)O)O -0.100 23722945 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23722945) 16777218 394.244 266 4.427 731121052112849727 731117607607733014 1590 +1 1 0.522 0.532 -103.757 1.000 1.000 167.770 C15H22O4 [M + H]+ C15H23O4+ ZZURGMOHXZITJV InChI=1S/C15H22O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h8,11-14,17H,3-7H2,1-2H3 6-(1-hydroxy-3-oxobutyl)-7-methyl-3-methylidene-octahydro-2H-cyclohepta[b]furan-2-one CC1CC2C(CCC1C(CC(=O)C)O)C(=C)C(=O)O2 1.500 163185943;162993680 COCONUT:(CNP0266807);SUPERNATURAL:(SN0484731);PUBCHEM:(163185943 162993680);LOTUS:(Q105387096) 271581186 267.159 266 4.427 731121055342463829 731117607645481754 1591 +1 1 0.042 0.041 -120.281 1.000 1.000 167.865 C13H11N3O2 [M + H]+ C13H12N3O2+ BEWJROZSIKCCJO InChI=1S/C13H11N3O2/c14-12(17)10-2-1-3-11(8-10)16-13(18)9-4-6-15-7-5-9/h1-8H,(H2,14,17)(H,16,18) N-(3-carbamoylphenyl)pyridine-4-carboxamide C1=CC(=CC(=C1)NC(=O)C2=CC=NC=C2)C(=O)N 0.600 25049799 PUBCHEM:(25049799) 2 242.093 266 4.427 731121059410938742 731117607683230494 1592 +1 1 0.196 0.196 -111.707 1.000 0.500 116.892 C30H32O19 [M + H]+ C30H33O19+ PSZBCORWZMVATQ InChI=1S/C30H32O19/c31-8-15-20(37)23(40)25(42)29(47-15)45-12-5-13(33)19-14(6-12)46-27(10-1-3-11(32)4-2-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)9-44-18(36)7-17(34)35/h1-6,15-16,20-21,23-26,29-33,37-38,40-43H,7-9H2,(H,34,35) Kaempferol 3-(6''-Malonylglucoside)-7-Glucoside C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O -1.400 102076691;74978040;162962481;44258878 COCONUT:(CNP0233696);CHEBI:(191809);LIPIDMAPS:(LMPK12111806);SUPERNATURAL:(SN0294386);PUBCHEM:(102076691 74978040 162962481 44258878);LOTUS:(Q110204882);KNAPSACK:(PSZBCORWZMVATQ-UHFFFAOYSA-N) 2419064882 697.161 266 4.435 731121176704650498 731117607725173538 1593 +1 1 0.174 0.226 -330.725 1.000 0.994 110.343 C29H43NO12 [M + H]+ C29H44NO12+ NWWKOYHZKGDLBU InChI=1S/C29H43NO12/c1-13(2)5-7-15-9-17(27(30)38)10-16(8-6-14(3)4)25(15)41-29-26(23(36)21(34)19(12-32)40-29)42-28-24(37)22(35)20(33)18(11-31)39-28/h5-6,9-10,18-24,26,28-29,31-37H,7-8,11-12H2,1-4H3,(H2,30,38) 4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-bis(3-methylbut-2-en-1-yl)benzamide CC(=CCC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)CC=C(C)C)C(=O)N)C 0.900 162856124;162856125 COCONUT:(CNP0118916);SUPERNATURAL:(SN0257427);PUBCHEM:(162856124 162856125) 3145730 598.287 266 4.436 731121277468610429 731117607762922278 1594 +1 2 -Infinity -Infinity -407.997 0.193 0.179 54.681 C21H30O22 [M + K]+ C21H30KO22+ LIPZLYNIFNKYSQ InChI=1S/C21H30O22/c1-7(23)15(30)40-38-10(25)4-20(35,18(33)43-41-16(31)8(2)24)5-11(26)39-42-17(32)19(3,34)21(36)14(29)13(28)12(27)9(6-22)37-21/h7-9,12-14,22-24,27-29,34-36H,4-6H2,1-3H3 Glucose citrate lactate CC(C(=O)OOC(=O)CC(CC(=O)OOC(=O)C(C)(C1(C(C(C(C(O1)CO)O)O)O)O)O)(C(=O)OOC(=O)C(C)O)O)O -3.600 129720698 PUBCHEM:(129720698) 2 673.088 266 4.440 731121656616916478 731117607804865322 1595 +1 1 0.566 0.805 -30.165 1.000 1.000 129.177 C27H30O16 [M + H]+ C27H31O16+ LKZDFKLGDGSGEO InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 Panasenoside C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O -0.900 154831923;124899888;124899889;124899890;124899891;162476552;9986191;5282155;5488766;135398083;22524567;162974924;162974925;162974926;162974927;162974928;162974929;156620271;25245637;10371538;90658606;90659051;90659052;13647412;44258739;44258802 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037534 HMDB0304398 HMDB0304696);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5282155);LIPIDMAPS:(LMPK12111666 LMPK12111730);SUPERNATURAL:(SN0208371);MESH:(5282155 5488766 44258802);FooDB:(FDB016616 FDB016668 FDB030950 FDB097304);PUBCHEM:(154831923 124899888 124899889 124899890 124899891 162476552 9986191 5282155 5488766 135398083 22524567 162974924 162974925 162974926 162974927 162974928 162974929 156620271 25245637 10371538 90658606 90659051 90659052 13647412 44258739 44258802);GNPS:(CCMSLIB00000079957 CCMSLIB00000848127 CCMSLIB00000848126);COCONUT:(CNP0246678);METACYC:(CPD-15105 CPD-8067);PLANTCYC:(CPD-8067 CPD-15105);CHEBI:(31743 139414 80528);KEGG:(C12634 C16490);DSSTox:(DTXSID201317852 DTXSID20941769 DTXSID50165012);LOTUS:(Q105153362 Q27149572 Q83034130 Q27114674 Q105153357);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LKZDFKLGDGSGEO-UHFFFAOYSA-N) 140516661630 611.161 266 4.441 731121147386465421 731117607884557106 1597 +1 1 0.603 0.819 -37.128 1.000 1.000 63.590 C27H30O16 [M + Na]+ C27H30NaO16+ LKZDFKLGDGSGEO InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 Panasenoside C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O -0.900 154831923;124899888;124899889;124899890;124899891;162476552;9986191;5282155;5488766;135398083;22524567;162974924;162974925;162974926;162974927;162974928;162974929;156620271;25245637;10371538;90658606;90659051;90659052;13647412;44258739;44258802 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037534 HMDB0304398 HMDB0304696);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5282155);LIPIDMAPS:(LMPK12111666 LMPK12111730);SUPERNATURAL:(SN0208371);MESH:(5282155 5488766 44258802);FooDB:(FDB016616 FDB016668 FDB030950 FDB097304);PUBCHEM:(154831923 124899888 124899889 124899890 124899891 162476552 9986191 5282155 5488766 135398083 22524567 162974924 162974925 162974926 162974927 162974928 162974929 156620271 25245637 10371538 90658606 90659051 90659052 13647412 44258739 44258802);GNPS:(CCMSLIB00000079957 CCMSLIB00000848127 CCMSLIB00000848126);COCONUT:(CNP0246678);METACYC:(CPD-15105 CPD-8067);PLANTCYC:(CPD-8067 CPD-15105);CHEBI:(31743 139414 80528);KEGG:(C12634 C16490);DSSTox:(DTXSID201317852 DTXSID20941769 DTXSID50165012);LOTUS:(Q105153362 Q27149572 Q83034130 Q27114674 Q105153357);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LKZDFKLGDGSGEO-UHFFFAOYSA-N) 140516661630 633.143 266 4.441 731121277510553479 731117607922305846 1598 +1 1 0.729 0.752 -93.400 1.000 1.000 60.121 C19H23NO3 [M + H]+ C19H24NO3+ HGPQAWTZLJXCTC InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3 Codeine-6-Methyl Ether CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC 2.347 5319560;5492619;53876216;134849194;162844083;628577;60030638;129374271;71774299;11186074;11278421;11313018;197011;90160032;71088491;24795618 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0104876);NORMAN:(NS00050021);HMDB:(HMDB0029381);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5492619);CHEBI:(174268);SUPERNATURAL:(SN0125057);MESH:(628577 5492619);PUBCHEM:(5319560 5492619 53876216 134849194 162844083 628577 60030638 129374271 71774299 11186074 11278421 11313018 197011 90160032 71088491 24795618);DSSTox:(DTXSID30951258);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996270 314.176 267 4.442 731121288872923118 731117607964248890 1599 +1 1 0.074 0.074 -413.381 1.000 0.996 91.350 C20H25NO11 [M + H]+ C20H26NO11+ HFQCLNPIARECAD InChI=1S/C20H25NO11/c1-28-12-5-11(6-13(29-2)15(12)23)19(27)31-9-10(7-21)3-4-30-20-18(26)17(25)16(24)14(8-22)32-20/h3,5-6,14,16-18,20,22-26H,4,8-9H2,1-2H3 COC1=CC(=CC(=C1O)OC)C(=O)OCC(=CCOC2C(C(C(C(O2)CO)O)O)O)C#N -0.880 TeroMol:(TKC018630) 8388608 456.151 267 4.443 731121153195576501 731117608043940674 1601 +1 3 0.107 0.107 -345.975 0.173 0.189 41.661 C23H16F3N3O3 [M + Na]+ C23H16F3N3NaO3+ JNLSTLQFDDAULK InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31) 1-Naphthalenecarboxamide, 6-((6-(hydroxymethyl)-4-pyrimidinyl)oxy)-N-(3-(trifluoromethyl)phenyl)- C1=CC(=CC(=C1)NC(=O)C2=CC=CC3=C2C=CC(=C3)OC4=NC=NC(=C4)CO)C(F)(F)F 4.200 24756034 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(24756034);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 50331714 462.104 267 4.445 731121283600682932 731117608119438154 1603 +1 1 0.013 0.013 -347.888 1.000 1.000 80.029 C18H25F3N2O2 [M + H]+ C18H26F3N2O2+ RPSTUXCRHQBUFX InChI=1S/C18H25F3N2O2/c1-6-22(5)14-9-10-23(16(24)25-17(2,3)4)15-8-7-12(11-13(14)15)18(19,20)21/h7-8,11,14H,6,9-10H2,1-5H3 tert-butyl 4-[ethyl(methyl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate CCN(C)C1CCN(C2=C1C=C(C=C2)C(F)(F)F)C(=O)OC(C)(C)C 3.900 90965937 PUBCHEM:(90965937) 2 359.195 267 4.445 731121293629263877 731117608157186894 1604 +1 2 0.015 0.015 -340.505 0.464 0.746 40.690 C23H23N3O [M + H]+ C23H24N3O+ XROIKODJMMBBPF InChI=1S/C23H23N3O/c27-23-9-5-4-6-19(23)18-24-20-10-12-22(13-11-20)26-16-14-25(15-17-26)21-7-2-1-3-8-21/h1-13,18,27H,14-17H2 2-(((4-(4-Phenyl-1-piperazinyl)phenyl)imino)methyl)phenol C1CN(CCN1C2=CC=CC=C2)C3=CC=C(C=C3)N=CC4=CC=CC=C4O 4.361 3056190 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3056190) 67108866 358.192 267 4.447 731121076255263686 731117608241072982 1606 +1 1 0.146 0.253 -165.062 1.000 1.000 100.080 C21H25NO4 [M + H]+ C21H26NO4+ XQINTCORIZHGFD InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1 Menispermine C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)C 3.100 9950534;92169951;30358;161487 SUPERNATURAL:(SN0437157);MESH:(161487);PUBCHEM:(9950534 92169951 30358 161487);DSSTox:(DTXSID40637591 DTXSID70943172 DTXSID70948187);LOTUS:(Q104201248 Q82925967);PUBMED:(null) 137708437574 356.186 267 4.448 731123086799087325 731117608413039458 1610 +1 1 0.023 0.023 -341.954 0.926 0.880 72.380 C16H20BN3O3 [M + H]+ C16H21BN3O3+ WKYFOOAECKWODN InChI=1S/C16H19BN3O3/c18-16(19)11-5-7-13(8-6-11)20-10-14-9-12-3-1-2-4-15(12)17(21,22)23-14/h1-8,14,20-22H,9-10H2,(H3,18,19)/q-1 4-[[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]methylamino]benzenecarboximidamide [B-]1(C2=CC=CC=C2CC(O1)CNC3=CC=C(C=C3)C(=N)N)(O)O 3.024 139033934 PUBCHEMANNOTATIONBIO;PUBCHEM:(139033934) 16777218 313.171 267 4.448 731123093262509800 731117608454982502 1611 +1 1 0.355 0.355 -225.036 1.000 0.968 52.832 C16H23NO10 [M + H]+ C16H24NO10+ LCFIJNRRXCHFHZ InChI=1S/C16H23NO10/c1-24-14(22)8-4-17-9(15(23)25-2)3-7(8)6-26-16-13(21)12(20)11(19)10(5-18)27-16/h10-13,16,18-21H,3-6H2,1-2H3 dimethyl 4-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5-dihydropyridine-3,6-dicarboxylate COC(=O)C1=NCC(=C(C1)COC2C(C(C(C(O2)CO)O)O)O)C(=O)OC -3.000 59153849 PUBCHEM:(59153849) 2 390.140 267 4.451 731121109763558415 731117608492731242 1612 +1 1 0.369 0.369 -194.564 1.000 0.999 54.533 C21H28O12 [M + H]+ C21H29O12+ IOUDWVUXWBMADO InChI=1S/C21H28O12/c22-8-12-14(24)16(26)18(28)20(32-12)30-7-1-2-10-3-5-11(6-4-10)31-21-19(29)17(27)15(25)13(9-23)33-21/h3-6,12-29H,7-9H2 (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-ynoxy]oxane-3,4,5-triol C1=CC(=CC=C1C#CCOC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O -2.212 10504616 PUBCHEM:(10504616) 2 473.166 267 4.453 731121112036871194 731117608530479982 1613 +1 1 0.840 0.840 -90.563 1.000 0.997 53.689 C13H15NO3 [M + H]+ C13H16NO3+ AHAPXCANEJCINV InChI=1S/C13H15NO3/c15-12-4-1-11(2-5-12)3-6-13(16)14-7-9-17-10-8-14/h1-6,15H,7-10H2 (E)-3-(4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one C1COCCN1C(=O)C=CC2=CC=C(C=C2)O 1.100 78907856;10681138 PUBCHEM:(78907856 10681138) 2 234.113 267 4.457 731121113697815589 731117608580811634 1614 +1 1 0.406 0.654 -14.888 1.000 1.000 108.669 C26H28O14 [M + Na]+ C26H28NaO14+ MMDUKUSNQNWVET InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 Shaftoside C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O -2.200 118701405;154828492;21550921;21722005;124871091;124871092;124871093;20841899;159606619;5320110;22524412;162946544;162946545;162946546;162946547;162946548;162946549;162946550;162946551;162946552;162946553;162946554;162946555;162946556;162946557;162946558;162946559;165340638;93472736;93472737;93472738;93472739;131707497;13644669;182689;185958;442619;442658;3550102;133562575;11972480;49794094;44182918;44257663;44257664;44257668;44257698;44257700;138107387;138454316 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033571);BloodExposome:(44257663 182689 3550102 442658);LIPIDMAPS:(LMPK12110207 LMPK12110244 LMPK12110242 LMPK12110212 LMPK12110208);SUPERNATURAL:(SN0229342);MESH:(182689 442658 3550102 44257663);FooDB:(FDB002463 FDB011641 FDB011642 FDB011643);PUBCHEM:(118701405 154828492 21550921 21722005 124871091 124871092 124871093 20841899 159606619 5320110 22524412 162946544 162946545 162946546 162946547 162946548 162946549 162946550 162946551 162946552 162946553 162946554 162946555 162946556 162946557 162946558 162946559 165340638 93472736 93472737 93472738 93472739 131707497 13644669 182689 185958 442619 442658 3550102 133562575 11972480 49794094 44182918 44257663 44257664 44257668 44257698 44257700 138107387 138454316);GNPS:(CCMSLIB00000845234);COCONUT:(CNP0217099);NORMAN:(NS00097542);CHEBI:(9047 142905 139467 7513);KEGG:(C10110 C10181);DSSTox:(DTXSID101116322 DTXSID201318298 DTXSID901317427);LOTUS:(Q104171826 Q105167675 Q105167653 Q115950654 Q104395732 Q27107518 Q105167680 Q105167674 Q104251512 Q105167673 Q105167682 Q104395894 Q27108250);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(MMDUKUSNQNWVET-UHFFFAOYSA-N) 140449681790 587.138 267 4.458 731121131561356347 731117608618560374 1615 +1 1 0.427 0.683 -8.867 1.000 1.000 207.365 C26H28O14 [M + H]+ C26H29O14+ MMDUKUSNQNWVET InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 Shaftoside C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O -2.200 118701405;154828492;21550921;21722005;124871091;124871092;124871093;20841899;159606619;5320110;22524412;162946544;162946545;162946546;162946547;162946548;162946549;162946550;162946551;162946552;162946553;162946554;162946555;162946556;162946557;162946558;162946559;165340638;93472736;93472737;93472738;93472739;131707497;13644669;182689;185958;442619;442658;3550102;133562575;11972480;49794094;44182918;44257663;44257664;44257668;44257698;44257700;138107387;138454316 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033571);BloodExposome:(44257663 182689 3550102 442658);LIPIDMAPS:(LMPK12110207 LMPK12110244 LMPK12110242 LMPK12110212 LMPK12110208);SUPERNATURAL:(SN0229342);MESH:(182689 442658 3550102 44257663);FooDB:(FDB002463 FDB011641 FDB011642 FDB011643);PUBCHEM:(118701405 154828492 21550921 21722005 124871091 124871092 124871093 20841899 159606619 5320110 22524412 162946544 162946545 162946546 162946547 162946548 162946549 162946550 162946551 162946552 162946553 162946554 162946555 162946556 162946557 162946558 162946559 165340638 93472736 93472737 93472738 93472739 131707497 13644669 182689 185958 442619 442658 3550102 133562575 11972480 49794094 44182918 44257663 44257664 44257668 44257698 44257700 138107387 138454316);GNPS:(CCMSLIB00000845234);COCONUT:(CNP0217099);NORMAN:(NS00097542);CHEBI:(9047 142905 139467 7513);KEGG:(C10110 C10181);DSSTox:(DTXSID101116322 DTXSID201318298 DTXSID901317427);LOTUS:(Q104171826 Q105167675 Q105167653 Q115950654 Q104395732 Q27107518 Q105167680 Q105167674 Q104251512 Q105167673 Q105167682 Q104395894 Q27108250);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(MMDUKUSNQNWVET-UHFFFAOYSA-N) 140449681790 565.156 267 4.458 731121186938752319 731117608668892026 1616 +1 1 0.138 0.138 -199.026 1.000 1.000 118.038 C14H25NO9 [M + H]+ C14H26NO9+ TUFZZXABMUUTRX InChI=1S/C14H25NO9/c1-5-13(9(18)7(4-22-5)15-6(2)17)24-14-12(21)11(20)10(19)8(3-16)23-14/h5,7-14,16,18-21H,3-4H2,1-2H3,(H,15,17) N-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide CC1C(C(C(CO1)NC(=O)C)O)OC2C(C(C(C(O2)CO)O)O)O -3.200 146475620 PUBCHEM:(146475620) 2 352.161 268 4.461 731121156832038080 731117608710835070 1617 +1 1 0.082 0.082 -792.222 1.000 0.999 69.447 C32H43NO13 [M + H]+ C32H44NO13+ YPKBBBBOZPXYRG InChI=1S/C32H43NO13/c1-2-42-30(40)16-9-15-10-17-19(12-33-29(17)39)20-14-44-26-23(20)22(15)18(11-16)25(27(26)43-8-4-3-6-34)46-31-32(41,5-7-35)28(38)24(37)21(13-36)45-31/h14-17,19,21,24,28,31,34-38,41H,2-13H2,1H3,(H,33,39) ethyl 12-(4-hydroxybutoxy)-4-oxo-13-{[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxa-5-azapentacyclo[9.6.2.0³,⁷.0⁸,¹⁹.0¹⁴,¹⁸]nonadeca-8,11,13,18-tetraene-16-carboxylate CCOC(=O)C1CC2CC3C(CNC3=O)C4=COC5=C4C2=C(C1)C(=C5OCCCCO)OC6C(C(C(C(O6)CO)O)O)(CCO)O 0.100 162894588;162894589;162894590 COCONUT:(CNP0161899);SUPERNATURAL:(SN0456729);PUBCHEM:(162894588 162894589 162894590) 3145730 650.281 268 4.461 731121163928800481 731117608832469890 1618 +1 2 0.100 0.100 -584.742 0.012 0.247 49.726 C38H43N5O11 [M + H]+ C38H44N5O11+ AJLYHAZESMSDGM InChI=1S/C38H43N5O11/c39-37-41-34-25(35(50)42-37)40-17-43(34)23-10-4-1-7-18(23)15-19-16-22-24(27(46)21-9-3-2-8-20(21)26(22)45)32(52-14-13-44)31(19)53-36-30(49)28(47)29(48)33(54-36)38(51)11-5-6-12-38/h1-4,7-10,16,25,28-30,33-34,36-37,40-41,44,47-49,51H,5-6,11-15,17,39H2,(H,42,50) C1CCC(C1)(C2C(C(C(C(O2)OC3=C(C4=C(C=C3CC5=CC=CC=C5N6CNC7C6NC(NC7=O)N)C(=O)C8=CC=CC=C8C4=O)OCCO)O)O)O)O 0.200 163117617;163117618 COCONUT:(CNP0437529);SUPERNATURAL:(SN0007250);PUBCHEM:(163117617 163117618) 3145730 746.303 268 4.461 731121186238303540 731117608874412934 1619 +1 3 0.287 0.287 -121.876 0.018 0.016 76.690 C15H18N6O4 [M + H]+ C15H19N6O4+ CVJYKJPGSPXZJM InChI=1S/C15H18N6O4/c22-5-9-11(23)12(24)15(25-9)21-7-20-10-13(18-6-19-14(10)21)17-4-8-1-2-16-3-8/h1-3,6-7,9,11-12,15-16,22-24H,4-5H2,(H,17,18,19) 2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol C1=CNC=C1CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O -0.941 163501786;78058204;71267661;71267822 PUBCHEM:(163501786 78058204 71267661 71267822) 2 347.145 268 4.463 731121221160078931 731117608962493326 1621 +1 1 0.863 0.956 -74.575 1.000 1.000 86.395 C20H25NO3 [M + H]+ C20H26NO3+ LZJWNVLTWYMMDJ InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC 3.700 821338;12655727;11067397;259676 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0161961);HMDB:(HMDB0030355);BloodExposome:(259676 821338);CHEBI:(182691 172557);SUPERNATURAL:(SN0219549);MESH:(259676 821338);PUBCHEM:(821338 12655727 11067397 259676);DSSTox:(DTXSID001117672 DTXSID00205619 DTXSID60928534);LOTUS:(Q105159927 Q83079230);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LZJWNVLTWYMMDJ-UHFFFAOYSA-N) 137765060734 328.191 268 4.466 731121188956212565 731117609017019282 1622 +1 1 0.176 0.176 -232.200 1.000 1.000 104.729 C13H13NO5 [M + H]+ C13H14NO5+ GIFBWPSBTDBHIQ InChI=1S/C13H13NO5/c15-11(8-4-2-1-3-5-8)14-7-9(12(16)17)6-10(14)13(18)19/h1-5,9-10H,6-7H2,(H,16,17)(H,18,19) 1-benzoylpyrrolidine-2,4-dicarboxylic acid C1C(CN(C1C(=O)O)C(=O)C2=CC=CC=C2)C(=O)O 0.700 85158454;10491773;10635256 COCONUT:(CNP0189007);SUPERNATURAL:(SN0106425);PUBCHEM:(85158454 10491773 10635256) 3145730 264.087 268 4.467 731121163203185878 731117609088322454 1623 +1 1 0.230 0.230 -235.215 0.993 0.194 62.626 C20H31NO12 [M + H]+ C20H32NO12+ JUQVFKBYYMDUAA InChI=1S/C20H31NO12/c21-5-6-29-9-1-3-10(4-2-9)30-19-17(28)15(26)18(12(8-23)32-19)33-20-16(27)14(25)13(24)11(7-22)31-20/h1-4,11-20,22-28H,5-8,21H2 4-(2-aminoethoxy)phenyl 4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranoside C1=CC(=CC=C1OCCN)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O -3.252 137797602 PUBCHEM:(137797602) 2 478.193 268 4.467 731121205628571108 731117609130265498 1624 +1 1 0.034 0.034 -645.831 0.352 0.476 46.762 C32H32N4O7 [M + Na]+ C32H32N4NaO7+ RNTCTHGAPNWQBF InChI=1S/C32H32N4O7/c1-14-8-19-10-26-31(5,30-25(43-17(4)37)13-24(38)16(3)42-30)28(39)22(35-26)9-18-7-15(2)21(33-18)12-27-32(6,41)29(40)23(36-27)11-20(14)34-19/h7-12,16,24-25,30,38,41H,13H2,1-6H3 CC1C(CC(C(O1)C2(C3=CC4=NC(=CC5=NC(=CC6=NC(=CC(=N3)C2=O)C=C6C)C(C5=O)(C)O)C(=C4)C)C)OC(=O)C)O 1.300 163162680;163162681 COCONUT:(CNP0465707);SUPERNATURAL:(SN0330394);PUBCHEM:(163162680 163162681) 3145730 607.214 268 4.468 731121217716555312 731117609172208542 1625 +1 1 0.103 0.103 -250.017 1.000 0.977 119.041 C17H28O9 [M + Na]+ C17H28NaO9+ ZGGQUYBSAMXOCK InChI=1S/C17H28O9/c18-10-12-14(22)15(23)16(24)17(26-12)25-9-4-2-1-3-6-11(19)7-5-8-13(20)21/h1-2,12,14-18,22-24H,3-10H2,(H,20,21) 5-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}undec-8-enoic acid C(CC(=O)CCC=CCCOC1C(C(C(C(O1)CO)O)O)O)CC(=O)O -1.400 74941849;44179621 COCONUT:(CNP0103002);SUPERNATURAL:(SN0469578);PUBCHEM:(74941849 44179621);LOTUS:(Q105375166) 271581186 399.162 268 4.469 731121226642034290 731117609218345890 1626 +1 1 0.418 0.418 -131.798 1.000 0.972 67.360 C15H15NO4 [M + H]+ C15H16NO4+ KFHXVNUGAVAMHW InChI=1S/C15H15NO4/c17-12-4-2-1-3-11(12)15(20)16-8-7-10-5-6-13(18)14(19)9-10/h1-6,9,17-19H,7-8H2,(H,16,20) N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxybenzamide C1=CC=C(C(=C1)C(=O)NCCC2=CC(=C(C=C2)O)O)O 2.600 24285088 PUBCHEM:(24285088);PUBMED:(null) 66 274.108 268 4.470 731122473453427647 731117609260288934 1627 +1 1 0.572 0.794 -25.285 1.000 1.000 54.638 C27H30O17 [M + H]+ C27H31O17+ RDUAJIJVNHKTQC InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2 Quosp C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O -1.200 42613954;160597176;5282166;14185727;14185728;162964070;162964071;162964072;162964073;162964074;162964075;162964076;162964077;162964078;141643493;141643495;131858129;138911130;44259096;44259142;44259144 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037537);LIPIDMAPS:(LMPK12112046 LMPK12112092 LMPK12112094);SUPERNATURAL:(SN0322617);MESH:(5282166);FooDB:(FDB016619);PUBCHEM:(42613954 160597176 5282166 14185727 14185728 162964070 162964071 162964072 162964073 162964074 162964075 162964076 162964077 162964078 141643493 141643495 131858129 138911130 44259096 44259142 44259144);COCONUT:(CNP0235373);METACYC:(CPD-14849 CPD-15106);PLANTCYC:(CPD-15106 CPD-14849);CHEBI:(192456 144438 169481 32082);KEGG:(C12667);DSSTox:(DTXSID101184442 DTXSID101313714 DTXSID60940039);LOTUS:(Q105234460 Q104196504 Q104392837 Q27114777 Q105234458 Q105234453);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RDUAJIJVNHKTQC-UHFFFAOYSA-N) 140445354366 627.156 268 4.473 731121171918949612 731117609306426282 1628 +1 1 0.144 0.144 -183.429 1.000 1.000 147.540 C16H29NO12 [M + H]+ C16H30NO12+ QICYIQLLKDTEKM InChI=1S/C16H29NO12/c1-7(21)17-11-14(12(22)8(4-18)27-16(11)26-3)29-10(6-20)28-13(15(23)24)9(5-19)25-2/h8-14,16,18-20,22H,4-6H2,1-3H3,(H,17,21)(H,23,24) (3S)-2-[(1R)-1-[(4S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-2-hydroxyethoxy]-4-hydroxy-3-methoxybutanoic acid CC(=O)NC1C(C(C(OC1OC)CO)O)OC(CO)OC(C(CO)OC)C(=O)O -3.300 68372916 PUBCHEM:(68372916) 2 428.177 268 4.474 731121240802004656 731117609348369326 1629 +1 1 0.113 0.242 -92.057 1.000 1.000 80.528 C26H28O15 [M + H]+ C26H29O15+ QCAPMENNDVENSK InChI=1S/C26H28O15/c27-6-16-20(34)22(36)23(37)26(40-16)41-25-19(33)13(32)7-38-24(25)18-12(31)5-15-17(21(18)35)11(30)4-14(39-15)8-1-2-9(28)10(29)3-8/h1-5,13,16,19-20,22-29,31-37H,6-7H2 Luteolin 6-C-[Beta-D-Glucosyl-(1->2)-Alpha-L-Arabinoside] C1C(C(C(C(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O -1.700 162822159;123132010 COCONUT:(CNP0083861);CHEBI:(131834);SUPERNATURAL:(SN0301292);PUBCHEM:(162822159 123132010) 3145762 581.151 268 4.474 731121197894274454 731117609394506674 1630 +1 1 0.033 0.033 -434.051 1.000 0.999 45.591 C19H37N5O6 [M + H]+ C19H38N5O6+ HEQBQGYOPQNTBN InChI=1S/C19H37N5O6/c1-4-22-8-11-5-6-12(20)19(29-11)30-18-13(21)7-14(28-3)16(17(18)27)24(2)15(26)9-23-10-25/h10-14,16-19,22,27H,4-9,20-21H2,1-3H3,(H,23,25) Istamycin C1 CCNCC1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CNC=O)OC)N)N -2.700 46174030;13139951 COCONUT:(CNP0183962);CHEBI:(81447);SUPERNATURAL:(SN0123488);KEGG:(C17996);PUBCHEM:(46174030 13139951);LOTUS:(Q27155380) 271581474 432.281 268 4.475 731121174724938999 731117609482587062 1631 +1 3 0.035 0.035 -280.071 0.015 0.010 95.399 C16H25N5O3 [M + K]+ C16H25KN5O3+ GBEQIQVDZKABAL InChI=1S/C16H25N5O3/c1-10(3-2-8-20-16(18)19)15(24)21-13(14(17)23)9-11-4-6-12(22)7-5-11/h4-7,10,13,22H,2-3,8-9H2,1H3,(H2,17,23)(H,21,24)(H4,18,19,20) (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide CC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N 0.433 58342300;58342301 PUBCHEM:(58342300 58342301) 2 374.159 269 4.476 731122495922314244 731117609528724410 1633 +1 2 0.060 0.060 -454.814 0.022 0.023 86.805 C36H48N6O9 [M + K]+ C36H48KN6O9+ ULTZGOUFEVWKKB InChI=1S/C36H48N6O9/c1-22-18-29-36(50)51-21-27(39-32(46)26(19-25-12-7-5-8-13-25)38-30(44)15-9-6-10-17-43)34(48)41-16-11-14-28(41)35(49)40(4)24(3)31(45)37-23(2)33(47)42(29)20-22/h5-10,12-13,15,22-24,26-29,43H,11,14,16-21H2,1-4H3,(H,37,45)(H,38,44)(H,39,46) A54556 Factor H CC1CC2C(=O)OCC(C(=O)N3CCCC3C(=O)N(C(C(=O)NC(C(=O)N2C1)C)C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C=CC=CCO 1.000 101888488;162821096;162821097 COCONUT:(CNP0081082);SUPERNATURAL:(SN0373817);PUBCHEM:(101888488 162821096 162821097);LOTUS:(Q105275357);PUBMED 271581250 747.311 269 4.479 731121275849609053 731117609574861758 1634 +1 1 0.952 0.952 -45.762 1.000 0.550 89.826 C16H22O9 [M + H]+ C16H23O9+ YQZGDKAOATWZIG InChI=1S/C16H22O9/c17-4-9(8-1-2-10-11(3-8)24-7-23-10)6-22-16-15(21)14(20)13(19)12(5-18)25-16/h1-3,9,12-21H,4-7H2 Junipediol B 8-Glucoside C1OC2=C(O1)C=C(C=C2)C(CO)COC3C(C(C(C(O3)CO)O)O)O -1.200 74208358;38347233;38347240;162932856;162932857;24066894;133561935 COCONUT:(CNP0202836);SUPERNATURAL:(SN0457950);PUBCHEM:(74208358 38347233 38347240 162932856 162932857 24066894 133561935);LOTUS:(Q105352668 Q105352669);PUBMED:(null);KNAPSACK:(YQZGDKAOATWZIG-UHFFFAOYSA-N) 271581266 359.134 269 4.482 731121194870181238 731117609620999106 1635 +1 6 -Infinity -Infinity -272.028 0.014 0.045 36.089 C18H21F2N5O10 [M + K]+ C18H21F2KN5O10+ DSWQIQXQBVZYCG InChI=1S/C18H21F2N5O10/c1-7(26)32-12-9(5-22-24-21)34-16(13(12)33-8(2)27)31-6-10-18(19,20)14(29)15(35-10)25-4-3-11(28)23-17(25)30/h3-4,9-10,12-16,29H,5-6H2,1-2H3,(H,23,28,30) [(2R,3R,4R,5R)-4-acetyloxy-2-(azidomethyl)-5-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy]oxolan-3-yl] acetate CC(=O)OC1C(OC(C1OC(=O)C)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)(F)F)CN=[N+]=[N-] -0.400 24751289 PUBCHEM:(24751289) 2 544.088 269 4.482 731121218194705995 731117609662942150 1636 +1 2 0.086 0.086 -145.144 0.057 0.304 132.906 C13H24N6O4 [M + H]+ C13H25N6O4+ CLCGODBOPVFYBO InChI=1S/C13H24N6O4/c1-9(2)19(8-21-4)11-16-10(17-12(18-11)22-5)15-6-7-23-13(20)14-3/h9H,6-8H2,1-5H3,(H,14,20)(H,15,16,17,18) 2-[[4-methoxy-6-[methoxymethyl(propan-2-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate CC(C)N(COC)C1=NC(=NC(=N1)NCCOC(=O)NC)OC 1.500 21434559 PUBCHEM:(21434559) 2 329.195 269 4.483 731121297202810908 731117609709079498 1637 +1 1 0.860 0.860 -130.562 1.000 0.990 93.248 C21H30O13 [M + H]+ C21H31O13+ WYPQGZFDILIDMN InChI=1S/C21H30O13/c22-4-10(9-1-2-11-12(3-9)32-8-31-11)6-29-21-19(28)17(26)16(25)14(34-21)7-30-20-18(27)15(24)13(5-23)33-20/h1-3,10,13-28H,4-8H2 C1OC2=C(O1)C=C(C=C2)C(CO)COC3C(C(C(C(O3)COC4C(C(C(O4)CO)O)O)O)O)O -2.700 75149591;163175143;102284481;46210862 COCONUT:(CNP0473588);PUBCHEM:(75149591 163175143 102284481 46210862) 2097154 491.177 269 4.484 731121191372131680 731117609746828238 1638 +1 1 0.142 0.142 -183.162 1.000 0.962 87.480 C13H17NO3 [M + H]+ C13H18NO3+ JGDNEEXYPKTILZ InChI=1S/C13H17NO3/c1-2-12(13(15)14-10-8-16-9-10)17-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,14,15) N-(oxetan-3-yl)-2-phenoxybutanamide CCC(C(=O)NC1COC1)OC2=CC=CC=C2 1.900 80109020 PUBCHEM:(80109020) 2 236.129 269 4.485 731121194941484417 731117609792965586 1639 +1 3 0.051 0.051 -329.976 0.047 0.054 47.821 C22H30N6O4 [M + H]+ C22H31N6O4+ AAPHFBIWUCKJCF InChI=1S/C22H30N6O4/c1-24-20-19(21(30)25(2)22(24)31)28(15-23-20)14-17(29)13-27-10-8-26(9-11-27)12-16-4-6-18(32-3)7-5-16/h4-7,15,17,29H,8-14H2,1-3H3 Theophylline, 7-(2-hydroxy-3-(4-(p-methoxybenzyl)-1-piperazinyl)propyl)- CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC=C(C=C4)OC)O 0.497 209503 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(209503);DSSTox:(DTXSID60941889) 137506062338 443.240 269 4.485 731121206928805360 731117609834908630 1640 +1 2 0.042 0.042 -278.816 0.233 0.220 111.507 C7H11N5O5 [M + Na]+ C7H11N5NaO5+ WYVIPWOTICKOAH InChI=1S/C7H11N5O5/c8-6-9-1-12(7(15)10-6)5-3(14)2(13)4(11-16)17-5/h1-5,11,13-14,16H,(H2,8,10,15) 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]-1,3,5-triazin-2-one C1=NC(=NC(=O)N1C2C(C(C(O2)NO)O)O)N -2.467 90924731 BloodExposome:(90924731);PUBCHEM:(90924731);PUBMED:(null) 4194370 268.064 269 4.486 731121225505377886 731117609881045978 1641 +1 1 0.079 0.096 -201.042 0.990 0.988 13.298 C21H30O13 [M + Na]+ C21H30NaO13+ MLDVGBARRHTICX InChI=1S/C21H30O13/c1-7-10(4-11(30-3)13(8(2)22)14(7)24)33-21-19(29)17(27)16(26)12(34-21)6-32-20-18(28)15(25)9(23)5-31-20/h4,9,12,15-21,23-29H,5-6H2,1-3H3 1-{2-hydroxy-6-methoxy-3-methyl-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}ethan-1-one CC1=C(C(=C(C=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC)C(=O)C)O -2.100 21550816;163030640;73157744;11972342 COCONUT:(CNP0309101);SUPERNATURAL:(SN0228574);PUBCHEM:(21550816 163030640 73157744 11972342) 3145730 513.158 269 4.487 731121196313021836 731117609922989022 1642 +1 1 0.696 0.696 -146.843 1.000 0.777 103.501 C20H31NO11 [M + H]+ C20H32NO11+ CUIKJXSFFYMXSE InChI=1S/C20H31NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,6-8,21H2 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-amino-1-phenylethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC=C(C=C1)C(CN)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -3.600 44231023;24820109 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44231023 24820109) 16777218 462.198 269 4.491 731121205070728652 731117609969126370 1643 +1 1 0.216 0.216 -154.316 1.000 1.000 139.607 C17H26O8 [M + H]+ C17H27O8+ UQQGQFDJKYFCBX InChI=1S/C17H26O8/c18-10-12-14(20)15(21)16(22)17(25-12)24-11-6-2-1-5-9-23-13(19)8-4-3-7-11/h1-2,4,8,11-12,14-18,20-22H,3,5-7,9-10H2 7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclododeca-3,9-dien-2-one C1CC(CC=CCCOC(=O)C=C1)OC2C(C(C(C(O2)CO)O)O)O 0.200 163051181 COCONUT:(CNP0334857);SUPERNATURAL:(SN0377535);PUBCHEM:(163051181) 3145730 359.170 269 4.491 731121233579413134 731117610015263718 1644 +1 1 0.057 0.057 -317.146 1.000 1.000 36.659 C11H19N5O2 [M + H]+ C11H20N5O2+ SPVSLQNYRIRMJN InChI=1S/C11H19N5O2/c1-3-6-14-10(18)9(16-8(2)17)5-4-7-15-11(12)13/h3,6,9H,1,4-5,7H2,2H3,(H,16,17)(H4,12,13,15) (2S)-2-acetamido-5-(diaminomethylideneamino)-N-prop-2-enylidenepentanamide CC(=O)NC(CCCN=C(N)N)C(=O)N=CC=C -1.100 165430638 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(165430638) 16777218 254.161 270 4.492 731121198770884001 731117610057206762 1645 +1 1 0.229 0.229 -166.318 1.000 1.000 74.113 C16H17NO5 [M + H]+ C16H18NO5+ YEWRFQCAJIKCDP InChI=1S/C16H17NO5/c1-21-12-3-5-13(6-4-12)22-9-8-17-16(20)11-2-7-14(18)15(19)10-11/h2-7,10,18-19H,8-9H2,1H3,(H,17,20) 3,4-dihydroxy-N-[2-(4-methoxyphenoxy)ethyl]benzamide COC1=CC=C(C=C1)OCCNC(=O)C2=CC(=C(C=C2)O)O 1.864 113199245 PUBCHEM:(113199245) 2 304.119 270 4.492 731121236511231653 731117610149481458 1647 +1 1 0.415 0.415 -105.600 1.000 1.000 115.831 C30H32O18 [M + H]+ C30H33O18+ OHQXSBBAVXYYCJ InChI=1S/C30H32O18/c31-8-16-22(39)24(41)26(43)30(47-16)48-29-25(42)23(40)17(9-44-19(38)7-18(36)37)46-28(29)21-13(34)5-12(33)20-14(35)6-15(45-27(20)21)10-1-3-11(32)4-2-10/h1-6,16-17,22-26,28-34,39-43H,7-9H2,(H,36,37) 2''-O-Glucosyl-6''-malonylvitexin C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O -1.700 101406314 PUBCHEM:(101406314) 2 681.167 270 4.492 731121440635425452 731117610195618806 1648 +1 1 0.121 0.156 -226.517 0.975 0.407 224.350 C20H31NO14 [M + H]+ C20H32NO14+ XJQKQFRVSPIUIR InChI=1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2 2-[2,3-dihydroxy-4,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})cyclohexylidene]acetonitrile C1C(C(C(C(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O -5.900 102017271;162951798;131752336 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0222594);HMDB:(HMDB0038329);CHEBI:(187240);SUPERNATURAL:(SN0431993);FooDB:(FDB017664);PUBCHEM:(102017271 162951798 131752336);PUBCHEMANNOTATIONDRUG:(null) 590348330 510.180 270 4.493 731121234888035994 731117610237561850 1649 +1 3 0.232 0.232 -211.481 0.053 0.034 87.533 C36H53N7O9 [M + K]+ C36H53KN7O9+ DROIPXHPSJWVHD InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)40-26(16-21(3)4)35(51)43-14-6-8-29(43)36(52)42-13-5-7-28(42)34(50)41-27(19-44)31(47)37-18-30(46)38-25(33(49)39-24)17-22-9-11-23(45)12-10-22/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,48)(H,41,50) 21-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-9,12-bis(2-methylpropyl)-1,7,10,13,16,19,22-heptaazatricyclo[22.3.0.0³,⁷]heptacosane-2,8,11,14,17,20,23-heptone CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC4=CC=C(C=C4)O)CO)CC(C)C 1.800 74218891;24180446 COCONUT:(CNP0289848);SUPERNATURAL:(SN0073550);PUBCHEM:(74218891 24180446);PUBMED 3145794 766.353 270 4.494 731121309718614152 731117610279504894 1650 +1 1 0.206 0.267 -76.574 1.000 1.000 99.762 C28H32O16 [M + H]+ C28H33O16+ PNBMEXOTFKNHLQ InChI=1S/C28H32O16/c1-39-12-6-13(32)17-14(7-12)40-24(10-2-4-11(31)5-3-10)25(20(17)35)43-28-26(22(37)19(34)16(9-30)42-28)44-27-23(38)21(36)18(33)15(8-29)41-27/h2-7,15-16,18-19,21-23,26-34,36-38H,8-9H2,1H3 Rhamnocitrin 3-Glucosyl-(1->2)-Galactoside COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O -0.600 163084805;14132384;14132385;45359931;44259541 COCONUT:(CNP0395600);LIPIDMAPS:(LMPK12112559);SUPERNATURAL:(SN0289937);PUBCHEM:(163084805 14132384 14132385 45359931 44259541);LOTUS:(Q105211859);GNPS:(CCMSLIB00000846738 CCMSLIB00000847506 CCMSLIB00000847505);KNAPSACK:(PNBMEXOTFKNHLQ-UHFFFAOYSA-N) 2419068946 625.178 270 4.495 731121545870513192 731117610321447938 1651 +1 1 0.060 0.060 -356.147 1.000 0.946 171.898 C20H33NO10 [M + H]+ C20H34NO10+ MCZXTZIIMNQSRN InChI=1S/C20H33NO10/c1-9-6-20(27-5,31-11(3)10(9)2)17(24)18(25)21-19-16-15(28-8-29-19)14(26-4)13(23)12(7-22)30-16/h10-17,19,22-24H,1,6-8H2,2-5H3,(H,21,25) 2-hydroxy-N-[7-hydroxy-6-(hydroxymethyl)-8-methoxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethanimidic acid CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CO)O)OC)OCO2)O)OC)C -1.100 118718435;118718442;78072922 COCONUT:(CNP0336754);SUPERNATURAL:(SN0222310);PUBCHEM:(118718435 118718442 78072922) 3145730 448.218 270 4.499 731121251279376121 731117610451471374 1654 +1 1 0.031 0.031 -144.459 1.000 1.000 299.402 C14H18O4 [M + H]+ C14H19O4+ JJSLFARHVQTZQN InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-6,11-12H,1-2,7-10H2 4-Cyclohexene-1beta,2beta-dicarboxylic acid diallyl ester C=CCOC(=O)C1CC=CCC1C(=O)OCC=C 2.400 92149839;92149840;92529977;101155 NORMAN:(NS00045896);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(92149839 92149840 92529977 101155);DSSTox:(DTXSID20996451) 137506324482 251.128 270 4.499 731121455323878128 731117610409528330 1653 +1 1 0.628 0.760 -16.752 1.000 1.000 52.160 C15H10O7 [M + H]+ C15H11O7+ REFJWTPEDVJJIY InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H Quercetin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 1.367 21600688;5280343;101792073;101792074;162641822;156767820;156767821;156767823;88462991;59574960;130367129;46906036;91069955;12305312;49849859;49849860 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0005794);MiMeDB:(MMDBc0031154);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5284452 5280343);LIPIDMAPS:(LMPK12110004);SUPERNATURAL:(SN0322960);HSDB:(117-39-5);MESH:(5280343);FooDB:(FDB011904);PUBCHEM:(21600688 5280343 101792073 101792074 162641822 156767820 156767821 156767823 88462991 59574960 130367129 46906036 91069955 12305312 49849859 49849860);GNPS:(CCMSLIB00000077221 CCMSLIB00004684190 CCMSLIB00000077171);COCONUT:(CNP0103504);NORMAN:(NS00001142);METACYC:(2-METHYL-BUTANOYL-DIHYDROLIPOYL-E2 CPD-520 SMA-0000263 SMA-0000266 SMA-0000631);PLANTCYC:(CPD-520);CHEBI:(16243 57694);KEGG:(C00389);DSSTox:(DTXSID4021218 DTXSID9021219);LOTUS:(Q409478);YMDB:(YMDB01777);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(REFJWTPEDVJJIY-UHFFFAOYSA-N) 141724949374 303.051 270 4.500 731121244291665608 731117610493414418 1655 +1 1 0.262 0.815 -13.685 1.000 1.000 48.389 C27H30O17 [M + Na]+ C27H30NaO17+ UTECWQIXBMWRRR InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2 Quercetin 3-Galactosyl-(1->4)-Galactoside C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O -1.800 124900070;124900072;124900074;124900077;9960791;53341693;14048507;102154189;102154359;162990724;162990725;162990726;162990727;162990728;162990729;162990730;162990731;10211337;10304622;122361330;44259095;44259097;44259234;73670978 COCONUT:(CNP0263713);LIPIDMAPS:(LMPK12112045 LMPK12112047 LMPK12112190);SUPERNATURAL:(SN0379437);PUBCHEM:(124900070 124900072 124900074 124900077 9960791 53341693 14048507 102154189 102154359 162990724 162990725 162990726 162990727 162990728 162990729 162990730 162990731 10211337 10304622 122361330 44259095 44259097 44259234 73670978);LOTUS:(Q105278715 Q104387674 Q105278719 Q105278718 Q105278716);GNPS:(CCMSLIB00000845247 CCMSLIB00000848525);PUBMED:(null);KNAPSACK:(UTECWQIXBMWRRR-UHFFFAOYSA-N) 2419069010 649.139 270 4.500 731121276042547047 731117610535357462 1656 +1 1 0.044 0.044 -278.988 1.000 0.969 107.310 C16H27NO8 [M + H]+ C16H28NO8+ HRRQYZHMQPPVSS InChI=1S/C16H27NO8/c1-2-3-4-5-12(19)17-6-7-23-8-9-24-16-15(22)14(21)13(20)11(10-18)25-16/h1,11,13-16,18,20-22H,3-10H2,(H,17,19) N-[2-[2-(alpha-D-Mannopyranosyloxy)ethoxy]ethyl]-5-hexyneamide C#CCCCC(=O)NCCOCCOC1C(C(C(C(O1)CO)O)O)O -2.000 102576285 PUBCHEM:(102576285) 2 362.181 270 4.503 731121226612674152 731117610619243550 1658 +1 1 0.671 0.801 -59.033 1.000 1.000 82.567 C32H38O19 [M + H]+ C32H39O19+ XGYOBHDFARGUCG InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)13(37)9-46-31)29(48-17)20-16(49-32-28(45)25(42)22(39)18(8-34)50-32)6-15-19(24(20)41)12(36)5-14(47-15)10-1-3-11(35)4-2-10/h1-6,13,17-18,21-23,25-35,37-45H,7-9H2 Isovitexin 7-O-Glucoside 2''-O-Arabinoside C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)CO)O)O)O)O)O -3.100 101390441;74977497;162849783;162849784;146116241;44257774 COCONUT:(CNP0111794);LIPIDMAPS:(LMPK12110318);SUPERNATURAL:(SN0429904);PUBCHEM:(101390441 74977497 162849783 162849784 146116241 44257774);LOTUS:(Q105327926);KNAPSACK:(XGYOBHDFARGUCG-UHFFFAOYSA-N) 2419064850 727.209 270 4.503 731121482628797224 731117610665380898 1659 +1 1 0.462 0.462 -191.098 1.000 0.969 85.280 C15H17NO8 [M + H]+ C15H18NO8+ WQHUMUHXEMHNCO InChI=1S/C15H17NO8/c17-5-9-10(18)11(19)12(20)13(23-9)24-15(14(21)22)6-16-8-4-2-1-3-7(8)15/h1-4,6,9-13,17-20H,5H2,(H,21,22) 3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-3-carboxylic acid C1=CC=C2C(=C1)C(C=N2)(C(=O)O)OC3C(C(C(C(O3)CO)O)O)O -1.500 67124584 PUBCHEM:(67124584) 2 340.103 270 4.504 731121280555618195 731117610707323942 1660 +1 1 0.675 0.675 -86.998 0.989 0.500 130.403 C9H15NO5 [M + H]+ C9H16NO5+ SIFNSLGNFBCYLA InChI=1S/C9H15NO5/c1-4(5(2)8(12)13)7(9(14)15)10-6(3)11/h4-5,7H,1-3H3,(H,10,11)(H,12,13)(H,14,15) 2-Acetamido-3,4-dimethylpentanedioic acid CC(C(C)C(=O)O)C(C(=O)O)NC(=O)C 0.000 118579914 PUBCHEM:(118579914) 2 218.103 270 4.504 731121230177832574 731117610753461290 1661 +1 3 0.260 0.260 -341.607 0.018 0.016 103.862 C21H27N7O5 [M + Na]+ C21H27N7NaO5+ NVZJDPXVSWFFJJ InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32) O-Demethylpuromycin CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)O)N)O -0.862 4477326;21124675;156619890;25201034;25201035;167998;439831;49791975 COCONUT:(CNP0185555);METACYC:(O-DEMETHYLPUROMYCIN);CHEBI:(58037 17161);SUPERNATURAL:(SN0256750);KEGG:(C02864);MESH:(167998 439831);PUBCHEM:(4477326 21124675 156619890 25201034 25201035 167998 439831 49791975);DSSTox:(DTXSID30944322 DTXSID401125031);LOTUS:(Q27102242 Q105186491);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137744091494 480.199 270 4.506 731121283856535488 731117610795404334 1662 +1 2 0.062 0.062 -102.995 0.129 0.333 80.262 C9H13NO4 [M + H]+ C9H14NO4+ QAMDCQQJXBCLHH InChI=1S/C9H13NO4/c1-2-3-4-5-10-8(11)6-14-7-9(12)13/h4-7H2,1H3,(H,10,11)(H,12,13) 2-[2-Oxo-2-(pent-3-ynylamino)ethoxy]acetic acid CC#CCCNC(=O)COCC(=O)O 0.100 116642683 PUBCHEM:(116642683) 2 200.092 270 4.507 731121286536695775 731117610837347378 1663 +1 1 0.092 0.092 -310.275 0.999 1.000 73.760 C21H26O15 [M + H]+ C21H27O15+ JFLCQZNAJDFYPX InChI=1S/C21H26O15/c22-4-9-13(26)15(28)17(30)20(34-9)32-5-10-14(27)16(29)18(31)21(35-10)33-8-3-7(23)12(25)19-6(8)1-2-11(24)36-19/h1-3,9-10,13-18,20-23,25-31H,4-5H2 7,8-dihydroxy-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2H-chromen-2-one C1=CC(=O)OC2=C(C(=CC(=C21)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O -3.100 101923603;162883959 COCONUT:(CNP0150136);SUPERNATURAL:(SN0164023);PUBCHEM:(101923603 162883959);LOTUS:(Q105126727) 271581186 519.135 270 4.508 731121574903485651 731117610879290422 1664 +1 1 0.017 0.017 -248.561 0.999 0.993 72.902 C27H47NO15 [M + H]+ C27H48NO15+ SXHNHDRDQLEHJJ InChI=1S/C27H47NO15/c1-8-10(5-29)3-12(20(34)18(8)32)28-17-9(2)41-26(24(38)23(17)37)16-15(7-31)42-13(21(35)22(16)36)4-11-14(6-30)43-27(40)25(39)19(11)33/h3,8-9,11-40H,4-7H2,1-2H3 (3R,4R,5S)-5-[[(3R,6R)-5-[(3R,6S)-5-[[(1R)-5,6-dihydroxy-3-(hydroxymethyl)-4-methylcyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-6-(hydroxymethyl)oxane-2,3,4-triol CC1C(C(C(C=C1CO)NC2C(OC(C(C2O)O)C3C(OC(C(C3O)O)CC4C(OC(C(C4O)O)O)CO)CO)C)O)O -6.800 146562302 PUBCHEM:(146562302) 2 626.303 271 4.509 731121302647017549 731117610921233466 1665 +1 1 0.027 0.027 -404.199 1.000 1.000 75.723 C19H23NO6 [M + H]+ C19H24NO6+ XFWVQZMKJFWRMX InChI=1S/C19H23NO6/c1-4-5-6-13-9-17(22)26-18-11(2)15(8-7-14(13)18)25-10-16(21)20-12(3)19(23)24/h7-9,12H,4-6,10H2,1-3H3,(H,20,21)(H,23,24) 2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid CCCCC1=CC(=O)OC2=C1C=CC(=C2C)OCC(=O)NC(C)C(=O)O 3.000 5133327;1805778;1805779 COCONUT:(CNP0379302);SUPERNATURAL:(SN0429101);PUBCHEM:(5133327 1805778 1805779) 3145730 362.160 271 4.513 731121246778887891 731117610967370814 1666 +1 1 0.079 0.079 -596.574 0.942 0.881 121.688 C32H39N3O8 [M + Na]+ C32H39N3NaO8+ KHRZYMIELPGZNK InChI=1S/C32H39N3O8/c1-5-34-15-43-23-13-21(41-9-8-33-2)17-6-7-18-26-20(35-32(38)29(23)28(17)26)12-22-27(18)30(36)19(14-42-22)16-10-24(39-3)31(37)25(11-16)40-4/h10-13,19,30,32-38H,5-9,14-15H2,1-4H3 13-[(ethylamino)methoxy]-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,7,9(19),12,14,16(20)-hexaene-3,11-diol CCNCOC1=C2C(NC3=CC4=C(C(C(CO4)C5=CC(=C(C(=C5)OC)O)OC)O)C6=C3C2=C(CC6)C(=C1)OCCNC)O 2.600 163098762;163098763 COCONUT:(CNP0419769);SUPERNATURAL:(SN0185926);PUBCHEM:(163098762 163098763) 3145730 616.261 271 4.515 731121394602938876 731117611009313858 1667 +1 1 0.213 0.213 -122.476 1.000 1.000 218.504 C12H16O4 [M + H]+ C12H17O4+ TXWGYXAWALNJBI InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3 Acoramol COC1=CC(=C(C=C1C=CCO)OC)OC 1.851 70682800;54339416;70478787 COCONUT:(CNP0172195);SUPERNATURAL:(SN0362998);PUBCHEM:(70682800 54339416 70478787);LOTUS:(Q105267055 Q105267054);PUBMED:(null) 271581250 225.113 271 4.517 731121251849801476 731117611055451206 1668 +1 1 -Infinity -Infinity -412.194 1.000 0.970 140.758 C26H35NO13 [M + H]+ C26H36NO13+ OADLFTHGFHOCPB InChI=1S/C26H35NO13/c28-10-17-19(32)20(33)23(36)26(39-17)40-24-18(11-29)38-25(22(35)21(24)34)27(37-12-13-4-2-1-3-5-13)9-14-6-7-15(30)16(31)8-14/h1-8,17-26,28-36H,9-12H2 (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-6-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC=C(C=C1)CON(CC2=CC(=C(C=C2)O)O)C3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O -1.700 90665527 PUBCHEM:(90665527) 2 570.220 271 4.520 731121358095716634 731117611101588554 1669 +1 1 0.122 0.122 -234.151 1.000 1.000 70.217 C17H15NO6 [M + H]+ C17H16NO6+ WCQFCQFQAZPZDQ InChI=1S/C17H15NO6/c19-10-24-13-5-1-11(2-6-13)3-8-16(21)18-15-7-4-12(20)9-14(15)17(22)23/h1-9,19-20H,10H2,(H,18,21)(H,22,23) N-(4-hydroxy-3-methoxy)-(e)-cinnamoyl-5-hydroxyanthranilic acid C1=CC(=CC=C1C=CC(=O)NC2=C(C=C(C=C2)O)C(=O)O)OCO 2.300 129845692 PUBCHEM:(129845692) 2 330.098 271 4.521 731121255779864335 731117611143531598 1670 +1 1 0.296 0.296 -126.065 1.000 1.000 113.831 C19H21NO4 [M + H]+ C19H22NO4+ VAKIESMDOCVMDV InChI=1S/C19H21NO4/c1-23-18-8-11-3-4-20-10-13-7-17(22)16(21)6-12(13)5-15(20)14(11)9-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3 Spinosine COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)O)O)OC 2.600 6947038;6947039;14138285;821493;46185067;46185331;177294 COCONUT:(CNP0270645);CHEBI:(191167);SUPERNATURAL:(SN0385025);MESH:(177294);PUBCHEM:(6947038 6947039 14138285 821493 46185067 46185331 177294);DSSTox:(DTXSID20938639);LOTUS:(Q82915014 Q110078354);PUBMED:(null);KNAPSACK:(VAKIESMDOCVMDV-UHFFFAOYSA-N) 137710534774 328.155 271 4.523 731121259152084762 731117611185474642 1671 +1 1 0.051 0.059 -622.239 0.996 0.957 33.782 C27H41NO8 [M + H]+ C27H42NO8+ XIMWMDPBJNUFIA InChI=1S/C27H41NO8/c1-6-28-11-25(12-29)8-7-18(32)27-16-9-15-17(33-4)10-26(36-14(3)31,19(16)21(15)35-13(2)30)20(24(27)28)22(34-5)23(25)27/h15-24,29,32H,6-12H2,1-5H3 4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C)OC)O)CO 0.600 21550743;22210003;163081509;494476;11969799;54608648 COCONUT:(CNP0388347);TeroMol:(TKC201864);SUPERNATURAL:(SN0431110);PUBCHEM:(21550743 22210003 163081509 494476 11969799 54608648);LOTUS:(Q104397726 Q105328596) 279969794 508.291 271 4.524 731121295546060816 731117611231611990 1672 +1 3 0.243 0.243 -132.619 0.180 0.078 40.035 C12H12N4O6S2 [M + Na]+ C12H12N4NaO6S2+ JGHBKEJFKFRRAH InChI=1S/C12H12N4O6S2/c13-7-9(19)16-8(11(20)21)4(2-23-10(7)16)3-24-12-15-14-5(22-12)1-6(17)18/h7,10H,1-3,13H2,(H,17,18)(H,20,21) (6S)-7-amino-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)CSC3=NN=C(O3)CC(=O)O -3.900 53953826;70620465 PUBCHEM:(53953826 70620465) 2 395.010 272 4.529 731121247068294880 731117611273555034 1673 +1 1 0.342 0.552 -77.709 1.000 0.991 47.310 C32H38O20 [M + H]+ C32H39O20+ RLTNQOUWXZXZCS InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3 3-[(4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(CO6)O)O)O)O)O)O)O)O -2.800 102524712;5281690;162945456;162945457;5859848;10417578;122216163;44259160 COCONUT:(CNP0215938);METACYC:(CPD-5781);LIPIDMAPS:(LMPK12112111);SUPERNATURAL:(SN0328881);KEGG:(C10175);MESH:(5281690 102524712);PUBCHEM:(102524712 5281690 162945456 162945457 5859848 10417578 122216163 44259160);DSSTox:(DTXSID80926350);LOTUS:(Q105240514 Q82900862 Q105240512);PUBMED:(null);KNAPSACK:(RLTNQOUWXZXZCS-UHFFFAOYSA-N) 139858020694 743.204 272 4.530 731121249513574126 731117611319692382 1674 +1 2 0.032 0.032 -266.157 0.490 0.363 40.032 C11H11NO6S [M + K]+ C11H11KNO6S+ PJPCSHBTNKBEBS InChI=1S/C11H11NO6S/c1-17-10(13)6-19-9-4-3-7(12(15)16)5-8(9)11(14)18-2/h3-5H,6H2,1-2H3 Methyl 2-[(2-methoxy-2-oxoethyl)thio]-5-nitrobenzoate COC(=O)CSC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC 2.000 3015316 NORMAN:(NS00028190);PUBCHEM:(3015316);DSSTox:(DTXSID30181270) 137439215618 323.993 272 4.530 731121269545570086 731117611357441122 1675 +1 1 0.022 0.022 -216.604 0.996 0.341 36.506 C13H14O9 [M + H3N + H]+ C13H18NO9+ ZXNABXFYKZWAPQ InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-2-5(4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20) 6-(3-Carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid C1=CC(=CC(=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(=O)O -0.500 131831545 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0124994);CHEBI:(184949);PUBCHEM:(131831545) 16777258 332.098 272 4.530 731121270678032177 731117611437132906 1677 +1 2 0.023 0.023 -219.433 0.183 0.146 16.116 C16H11NO10S [M + H]+ C16H12NO10S+ CTOHSURXAPYCDI InChI=1S/C16H11NO10S/c18-13(19)9-3-1-7(5-11(9)15(22)23)17(28(26)27)8-2-4-10(14(20)21)12(6-8)16(24)25/h1-6H,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27) 1,2-dicarboxy-4-(3,4-dicarboxy-N-sulfinatoanilino)benzene C1=CC(=C(C=C1N(C2=CC(=C(C=C2)C(=O)O)C(=O)O)S(=O)O)C(=O)O)C(=O)O 1.200 160092931;160092932 PUBCHEM:(160092931 160092932) 2 410.018 272 4.531 731121306090541157 731117611474881646 1678 +1 2 0.110 0.110 -250.070 0.163 0.163 25.327 C11H13N5O5S [M + K]+ C11H13KN5O5S+ FPCVTXFKPLRPTF InChI=1S/C11H13N5O5S/c1-7-13-15(11(18)16(7)21-2)10(17)14-22(19,20)9-6-4-3-5-8(9)12/h3-6H,12H2,1-2H3,(H,14,17) N-(2-aminophenyl)sulfonyl-4-methoxy-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide CC1=NN(C(=O)N1OC)C(=O)NS(=O)(=O)C2=CC=CC=C2N 0.800 141879691 PUBCHEM:(141879691) 2 366.027 272 4.531 731121583229179115 731117611512630386 1679 +1 1 0.026 0.026 -675.883 1.000 1.000 161.769 C20H33N5O6 [M + H]+ C20H34N5O6+ SVUJMGKJQRUHGL InChI=1S/C20H33N5O6/c1-14(19(28)30-2)22-17(26)16-13-24(18(27)15-3-5-21-6-4-15)7-8-25(16)20(29)23-9-11-31-12-10-23/h14-16,21H,3-13H2,1-2H3,(H,22,26) CC(C(=O)OC)NC(=O)C1CN(CCN1C(=O)N2CCOCC2)C(=O)C3CCNCC3 -1.600 7663957;7663958;78520230 COCONUT:(CNP0467984);SUPERNATURAL:(SN0356695);PUBCHEM:(7663957 7663958 78520230) 3145730 440.250 272 4.532 731121589327697152 731117611554573430 1680 +1 2 -Infinity -Infinity -228.850 0.473 0.474 20.513 C26H28O18 [M + H3N + H]+ C26H32NO18+ VDGSGFKWAAGHPC InChI=1S/C26H28O18/c27-4-12-16(34)18(36)20(38)26(42-12)43-23-17(35)13-7(28)3-11(6-1-8(29)14(32)9(30)2-6)41-22(13)24(21(23)39)44-25-19(37)15(33)10(31)5-40-25/h1-3,10,12,15-16,18-20,25-27,29-39H,4-5H2 5,7-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one C1C(C(C(C(O1)OC2=C3C(=C(C(=C2O)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C(=C5)O)O)O)O)O)O -2.300 162944525;162944526 COCONUT:(CNP0214969);SUPERNATURAL:(SN0387243);PUBCHEM:(162944525 162944526) 3145730 646.162 272 4.532 731121271537864514 731117611592322170 1681 +1 1 0.033 0.033 -203.094 1.000 0.996 60.603 C13H14O9 [M + Na]+ C13H14NaO9+ MHJIEMOJQSBUJO InChI=1S/C13H14O9/c1-20-6-4-3-5-7(21-2)8(6)13(19)22-10(12(17)18)9(14)11(15)16/h3-5,9-10,14H,1-2H3,(H,15,16)(H,17,18) (2R,3R)-2-Hydroxy-3-(2,6-dimethoxybenzoyloxy)succinic acid COC1=C(C(=CC=C1)OC)C(=O)OC(C(C(=O)O)O)C(=O)O 0.300 9796876;14318252;11781983 PUBCHEM:(9796876 14318252 11781983) 2 337.054 272 4.532 731121276369702770 731117611630070910 1682 +1 1 0.171 0.171 -159.749 1.000 0.998 88.523 C11H11NO7S [M + K]+ C11H11KNO7S+ FCPLPNVGVSUVEA InChI=1S/C11H11NO7S/c1-18-12-10(11(14)15)9(13)7-19-20(16,17)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,14,15) 4-(Benzenesulfonyloxy)-2-methoxyimino-3-oxobutanoic acid CON=C(C(=O)COS(=O)(=O)C1=CC=CC=C1)C(=O)O 1.700 53792168;20156148 PUBCHEM:(53792168 20156148) 2 339.988 272 4.533 731121302596685891 731117611672013954 1683 +1 1 0.646 0.790 -21.509 1.000 1.000 119.607 C21H20O12 [M + H]+ C21H21O12+ IDPMRJRWHIXCDU InChI=1S/C21H20O12/c22-5-11-14(26)17(29)19(31)21(33-11)12-9(25)4-10-13(15(12)27)16(28)18(30)20(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2 6-C-Glucosylquercetin C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O -0.300 21676320;58253133;162966215;56670810;133556422;44223588;44259090 COCONUT:(CNP0237573);CHEBI:(192866);LIPIDMAPS:(LMPK12112040);SUPERNATURAL:(SN0142771);PUBCHEM:(21676320 58253133 162966215 56670810 133556422 44223588 44259090);LOTUS:(Q105111450 Q105111451);PUBMED:(null);KNAPSACK:(IDPMRJRWHIXCDU-UHFFFAOYSA-N) 2419064946 465.103 272 4.533 731121300575031334 731117611747511434 1685 +1 2 0.242 0.242 -168.180 0.032 0.094 73.465 C11H17NO7 [M + K]+ C11H17KNO7+ XZPISBDXUPDMNE InChI=1S/C11H17NO7/c1-17-7-4-6(10(13,14)11(12,15)16)5-8(18-2)9(7)19-3/h4-5,13-16H,12H2,1-3H3 1-Amino-2-(3,4,5-trimethoxyphenyl)ethane-1,1,2,2-tetrol COC1=CC(=CC(=C1OC)OC)C(C(N)(O)O)(O)O -2.000 162733864 PUBCHEM:(162733864) 2 314.064 272 4.533 731121306530943089 731117611789454478 1686 +1 1 0.256 0.256 -202.356 1.000 0.999 90.676 C13H14O9 [M + H]+ C13H15O9+ ZPIQZFYXEPWEAP InChI=1S/C13H14O9/c14-5-1-4-2-6(8(5)15)21-13-11(18)10(17)9(16)7(22-13)3-20-12(4)19/h1-2,7,9-11,13-18H,3H2 4,5,12,13,14-pentahydroxy-2,9,15-trioxatricyclo[9.3.1.1³,⁷]hexadeca-3(16),4,6-trien-8-one C1C2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C(=O)O1)O)O)O -1.200 162861373;162861374 COCONUT:(CNP0124424);SUPERNATURAL:(SN0476653);PUBCHEM:(162861373 162861374);LOTUS:(Q105380942) 271581186 315.071 272 4.534 731121384624689620 731117611864951958 1688 +1 1 0.074 0.074 -136.693 0.994 0.423 231.205 C17H30O10 [M + H3N + H]+ C17H34NO10+ MOOXSHZEQJWTJN InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(11(20)9(19)8-25-17)27-16-14(23)13(22)12(21)10(7-18)26-16/h4-5,9-23H,2-3,6-8H2,1H3 2-{[2-(hex-2-en-1-yloxy)-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CCCC=CCOC1C(C(C(CO1)O)O)OC2C(C(C(C(O2)CO)O)O)O -1.700 21550385;5318043;73157129;11968591 COCONUT:(CNP0123513);SUPERNATURAL:(SN0231178);PUBCHEM:(21550385 5318043 73157129 11968591) 3145730 412.218 272 4.535 731121283453882271 731117613018385570 1691 +1 1 0.305 0.305 -97.925 0.999 0.918 19.299 C17H30O10 [M + Na]+ C17H30NaO10+ QZJHREOKMZFHTH InChI=1S/C17H30O10/c1-2-3-22-4-5-23-6-7-24-8-9-25-10-11-26-17-16(21)15(20)14(19)13(12-18)27-17/h1,13-21H,3-12H2 Propargyl-PEG5-beta-D-glucose C#CCOCCOCCOCCOCCOC1C(C(C(C(O1)CO)O)O)O -2.500 154703145;86580399;125041248;125041249;146025996 PUBCHEM:(154703145 86580399 125041248 125041249 146025996) 2 417.174 272 4.535 731121284510846921 731117613056134310 1692 +1 1 0.046 0.047 -159.607 0.943 0.121 79.975 C17H30O10 [M + H]+ C17H31O10+ SFLYHLDZSLIEMY InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(13(22)12(21)10(7-18)26-17)27-16-14(23)11(20)9(19)8-25-16/h3-4,9-23H,2,5-8H2,1H3 2-{[2-(hex-3-en-1-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol CCC=CCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(CO2)O)O)O -1.800 53248222;162983298;162983299;75990063 COCONUT:(CNP0255685);SUPERNATURAL:(SN0344058);PUBCHEM:(53248222 162983298 162983299 75990063);LOTUS:(Q105251857 Q105251859 Q105251862) 271581186 395.192 272 4.535 731121425171026545 731117611940449438 1690 +1 6 -Infinity -Infinity -175.549 0.011 0.016 47.561 C13H12O9S2 [M + H]+ C13H13O9S2+ AECNNBZTPKJOAJ InChI=1S/C13H12O9S2/c1-6(2)22-12-10(14)8-4-3-7(23(16,17)18)5-9(8)11(15)13(12)24(19,20)21/h3-6H,1-2H3,(H,16,17,18)(H,19,20,21) 1,4-Dioxo-3-propan-2-yloxynaphthalene-2,7-disulfonic acid CC(C)OC1=C(C(=O)C2=C(C1=O)C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O 0.700 57186448 PUBCHEM:(57186448) 2 376.999 272 4.535 731121323211690170 731117613098077354 1693 +1 1 0.179 0.179 -161.895 1.000 1.000 127.959 C19H25NO3 [M + H]+ C19H26NO3+ XRLCHFBEVLKJIU InChI=1S/C19H25NO3/c1-13(3-4-15-5-8-17(21)9-6-15)20-14(2)11-16-7-10-18(22)19(23)12-16/h5-10,12-14,20-23H,3-4,11H2,1-2H3 4-[2-[4-(4-Hydroxyphenyl)butan-2-ylamino]propyl]benzene-1,2-diol CC(CCC1=CC=C(C=C1)O)NC(C)CC2=CC(=C(C=C2)O)O 3.900 54484627 PUBCHEM:(54484627) 2 316.191 272 4.537 731121292744265722 731117613135826094 1694 +1 1 0.249 0.565 -100.462 1.000 1.000 174.354 C20H23NO4 [M + H]+ C20H24NO4+ QELDJEKNFOQJOY InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 Luteanin CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC 3.414 6921635;6921636;688162;10143;48704 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030184);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(10143);SUPERNATURAL:(SN0303183);MESH:(10143 48704);FooDB:(FDB002000);PUBCHEM:(6921635 6921636 688162 10143 48704);GNPS:(CCMSLIB00000086009);COCONUT:(CNP0211797);NORMAN:(NS00067011);CHEBI:(6000);KEGG:(C09549);DSSTox:(DTXSID201023580 DTXSID50929035);LOTUS:(Q104195737 Q105219277 Q27106973);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QELDJEKNFOQJOY-UHFFFAOYSA-N) 138369307006 342.170 272 4.537 731121328454570189 731117613173574834 1695 +1 1 0.419 0.419 -54.256 1.000 0.865 101.748 C21H36O11 [M - H2O + H]+ C21H35O10+ AERYFVMMYBNMCL InChI=1S/C21H36O11/c1-4-20(3,7-5-6-12(2)8-22)32-18-16(26)15(25)14(24)13(31-18)9-29-19-17(27)21(28,10-23)11-30-19/h4,6,13-19,22-28H,1,5,7-11H2,2-3H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl)oxy]oxane-3,4,5-triol CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)CO -1.900 162955208;162955209 COCONUT:(CNP0226150);TeroMol:(TKC019290);SUPERNATURAL:(SN0003642);PUBCHEM:(162955208 162955209);LOTUS:(Q104910508) 279969794 447.223 272 4.537 731121300843466801 731117613215517878 1696 +1 1 0.157 0.157 -116.282 1.000 0.993 12.986 C21H36O11 [M + Na]+ C21H36NaO11+ GYCCKIFAOQLGEO InChI=1S/C21H36O11/c1-4-20(3,27)7-5-6-12(2)8-29-18-16(25)15(24)14(23)13(32-18)9-30-19-17(26)21(28,10-22)11-31-19/h4,6,13-19,22-28H,1,5,7-11H2,2-3H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl)oxy]oxane-3,4,5-triol CC(=CCCC(C)(C=C)O)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O -1.900 102143059;162881617;162881618;73293761 COCONUT:(CNP0147450);TeroMol:(TKC019298);SUPERNATURAL:(SN0118421);PUBCHEM:(102143059 162881617 162881618 73293761) 11534338 487.216 272 4.538 731121301971734588 731117613291015358 1698 +1 1 0.213 0.213 -149.137 1.000 1.000 65.636 C15H16N2O4 [M + H]+ C15H17N2O4+ CAUVRKPONVVTHI InChI=1S/C15H16N2O4/c1-2-20-17-14(18)11-19-12-6-8-13(9-7-12)21-15-5-3-4-10-16-15/h3-10H,2,11H2,1H3,(H,17,18) N-ethoxy-2-(4-pyridin-2-yloxyphenoxy)acetamide CCONC(=O)COC1=CC=C(C=C1)OC2=CC=CC=N2 2.400 36628258 PUBCHEM:(36628258) 2 289.119 272 4.538 731121310184181905 731117613328764098 1699 +1 1 -Infinity -Infinity -248.393 1.000 1.000 115.909 C20H33NO10S [M + K]+ C20H33KNO10S+ CDFXTSDSRQDWFW InChI=1S/C20H33NO10S/c1-11(2)15(22)27-9-29-18(25)21-14(17(24)31-13(5)6)20(7,8)32-19(26)30-10-28-16(23)12(3)4/h11-14H,9-10H2,1-8H3,(H,21,25) propan-2-yl (2S)-3-methyl-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate CC(C)C(=O)OCOC(=O)NC(C(=O)OC(C)C)C(C)(C)SC(=O)OCOC(=O)C(C)C 4.200 142436653 PUBCHEM:(142436653) 2 518.145 272 4.538 731121451981017828 731117613366512838 1700 +1 1 0.260 0.260 -133.720 1.000 1.000 243.352 C15H22O4 [M + H]+ C15H23O4+ ZZURGMOHXZITJV InChI=1S/C15H22O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h8,11-14,17H,3-7H2,1-2H3 6-(1-hydroxy-3-oxobutyl)-7-methyl-3-methylidene-octahydro-2H-cyclohepta[b]furan-2-one CC1CC2C(CCC1C(CC(=O)C)O)C(=C)C(=O)O2 1.500 163185943;162993680 COCONUT:(CNP0266807);SUPERNATURAL:(SN0484731);PUBCHEM:(163185943 162993680);LOTUS:(Q105387096) 271581186 267.159 272 4.538 731121306799378555 731117613404261578 1701 +1 1 0.064 0.106 -109.954 1.000 0.333 83.918 C11H18O4 [M + H]+ C11H19O4+ OUPWULBQQGPQFX InChI=1S/C11H18O4/c1-8-2-4-11(5-3-8,6-9(12)13)7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15) 4-Methyl-1,1-cyclohexanediacetic acid CC1CCC(CC1)(CC(=O)O)CC(=O)O 2.100 7349624;458125 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(7349624 458125);PUBMED:(null) 67108930 215.128 272 4.539 731121405503935016 731117613446204622 1702 +1 1 0.091 0.091 -665.581 0.993 0.500 230.184 C23H37N5O9 [M + H]+ C23H38N5O9+ UEIGEWJJVQHIAX InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33) N-{3-[4-(3-Amino-propyl)-piperazin-1-YL]-propyl}-3-nitro-5-(galactopyranosyl)-beta-benzamide C1CN(CCN1CCCN)CCCNC(=O)C2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)[N+](=O)[O-] -1.764 447976;447977;46936618 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00072794);PUBCHEM:(447976 447977 46936618);PUBMED:(null) 17039426 528.266 272 4.539 731121415754814025 731117613525896406 1704 +1 1 0.085 0.085 -416.136 1.000 0.996 96.362 C30H45NO14 [M + H]+ C30H46NO14+ IYXLJJNFZAPSDK InChI=1S/C30H45NO14/c1-2-20-27(45-28-24(35)30(40,41)23(34)22(15-33)44-28)42-16-21(26(38)43-19-6-4-3-5-7-19)29(20,39)9-8-17-12-18(25(36)37)14-31(13-17)10-11-32/h2,8-9,16-20,22-24,27-28,32-35,39-41H,1,3-7,10-15H2,(H,36,37) 5-[2-[5-Cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate C=CC1C(OC=C(C1(C=CC2CC(CN(C2)CCO)C(=O)O)O)C(=O)OC3CCCCC3)OC4C(C(C(C(O4)CO)O)(O)O)O -3.100 162974150;162974151;162974152;162974153 COCONUT:(CNP0245811);PUBCHEM:(162974150 162974151 162974152 162974153) 2097154 644.292 272 4.539 731121471463559943 731117613567839450 1705 +1 1 0.046 0.046 -136.765 0.504 0.181 99.235 C12H16N4O [M + H]+ C12H17N4O+ BGVSVRHFZFTVLC InChI=1S/C12H16N4O/c1-8(2)11-13-5-6-16(11)7-10-14-12(17-15-10)9-3-4-9/h5-6,8-9H,3-4,7H2,1-2H3 5-Cyclopropyl-3-[(2-propan-2-ylimidazol-1-yl)methyl]-1,2,4-oxadiazole CC(C)C1=NC=CN1CC2=NOC(=N2)C3CC3 1.600 64152555 PUBCHEM:(64152555) 2 233.139 272 4.539 731122606127652160 731117613483953362 1703 +1 1 0.128 0.128 -53.361 0.975 0.492 168.304 C21H36O11 [M + H3N + H]+ C21H40NO11+ GYCCKIFAOQLGEO InChI=1S/C21H36O11/c1-4-20(3,27)7-5-6-12(2)8-29-18-16(25)15(24)14(23)13(32-18)9-30-19-17(26)21(28,10-22)11-31-19/h4,6,13-19,22-28H,1,5,7-11H2,2-3H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl)oxy]oxane-3,4,5-triol CC(=CCCC(C)(C=C)O)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O -1.900 102143059;162881617;162881618;73293761 COCONUT:(CNP0147450);TeroMol:(TKC019298);SUPERNATURAL:(SN0118421);PUBCHEM:(102143059 162881617 162881618 73293761) 11534338 482.260 272 4.539 731121319831081128 731117613609782494 1706 +1 1 0.677 0.686 -150.650 1.000 0.992 77.464 C20H25NO3 [M + H]+ C20H26NO3+ LZJWNVLTWYMMDJ InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC 3.700 821338;12655727;11067397;259676 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0161961);HMDB:(HMDB0030355);BloodExposome:(259676 821338);CHEBI:(182691 172557);SUPERNATURAL:(SN0219549);MESH:(259676 821338);PUBCHEM:(821338 12655727 11067397 259676);DSSTox:(DTXSID001117672 DTXSID00205619 DTXSID60928534);LOTUS:(Q105159927 Q83079230);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LZJWNVLTWYMMDJ-UHFFFAOYSA-N) 137765060734 328.191 272 4.540 731121305448812633 731117613651725538 1707 +1 1 0.057 0.191 -192.381 0.991 0.952 49.334 C22H38O13 [M + Na]+ C22H38NaO13+ PXAITRVCWWHJEA InChI=1S/C22H38O13/c1-10(2)5-14(26)32-18-13(8-24)31-21(19(17(18)29)33-15(27)6-11(3)4)35-22(9-25)20(30)16(28)12(7-23)34-22/h10-13,16-21,23-25,28-30H,5-9H2,1-4H3 2,4-Di(isovaleryl)sucrose CC(C)CC(=O)OC1C(OC(C(C1O)OC(=O)CC(C)C)OC2(C(C(C(O2)CO)O)O)CO)CO -1.182 122706348 METACYC:(CPD-19120);PLANTCYC:(CPD-19120);PUBCHEM:(122706348);PUBMED:(null) 133186 533.221 273 4.542 731121310301622428 731117613731417322 1709 +1 1 0.106 0.106 -136.825 1.000 1.000 258.443 C22H38O13 [M + H]+ C22H39O13+ SXYZSPUAXKAFMK InChI=1S/C22H38O13/c1-10(6-7-32-21-18(29)16(27)14(25)12(8-23)33-21)4-3-5-11(2)20(31)35-22-19(30)17(28)15(26)13(9-24)34-22/h5,10,12-19,21-30H,3-4,6-9H2,1-2H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6-dimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-enoate CC(CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)CCOC2C(C(C(C(O2)CO)O)O)O -1.500 21630829;101673674;73814995 COCONUT:(CNP0351665);TeroMol:(TKC020081 TKC197570);SUPERNATURAL:(SN0358347);PUBCHEM:(21630829 101673674 73814995);LOTUS:(Q105263428) 279969794 511.239 273 4.542 731121337157751030 731117613693668582 1708 +1 1 0.023 0.023 -609.081 1.000 1.000 88.096 C22H31N7O6S [M + H]+ C22H32N7O6S+ XLRAIUMUVOXBBC InChI=1S/C22H31N7O6S/c1-12-17(32)14(13(7-30)5-24-12)6-23-3-2-4-36-11-28-20-16-21(26-9-25-20)29(10-27-16)22-19(34)18(33)15(8-31)35-22/h5,9-10,15,18-19,22-23,30-34H,2-4,6-8,11H2,1H3,(H,25,26,28) Adenosine-N(6)-methyl-propylthioether-N-pyridoxamine CC1=NC=C(C(=C1O)CNCCCSCNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)CO -0.276 130384 PUBCHEMANNOTATIONBIO:(null);MESH:(130384);PUBCHEM:(130384);DSSTox:(DTXSID90154682);PUBMED:(null) 137455730758 522.212 273 4.549 731121509593977739 731117613769166062 1710 +1 4 0.059 0.059 -441.334 0.075 0.046 34.132 C25H33NO16S2 [M + Na]+ C25H33NNaO16S2+ SCFJNSRGNUASOM InChI=1S/C25H33NO16S2/c1-12(27)37-11-19-22(38-13(2)28)23(39-14(3)29)24(40-15(4)30)25(41-19)43-20(26-42-44(31,32)33)10-16-8-17(34-5)21(36-7)18(9-16)35-6/h8-9,19,22-25H,10-11H2,1-7H3,(H,31,32,33) ({[2-(3,4,5-trimethoxyphenyl)-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}ethylidene]amino}oxy)sulfonic acid CC(=O)OCC1C(C(C(C(O1)SC(=NOS(=O)(=O)O)CC2=CC(=C(C(=C2)OC)OC)OC)OC(=O)C)OC(=O)C)OC(=O)C 1.400 163032384;163032385 COCONUT:(CNP0311337);SUPERNATURAL:(SN0341551);PUBCHEM:(163032384 163032385) 3145730 690.111 273 4.549 731121546726151225 731117613806914802 1711 +1 1 -Infinity -Infinity -211.247 1.000 0.073 119.498 C16H33NO10 [M + H]+ C16H34NO10+ WBNOBRURUGAFJD InChI=1S/C16H33NO10/c1-8-12(21)13(22)14(23)16(25-8)26-9(2)15(24-5-3-4-17)27-11(7-19)10(20)6-18/h8-16,18-23H,3-7,17H2,1-2H3 (2S,3S,5S)-2-[(1R,2S)-1-(3-aminopropoxy)-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropan-2-yl]oxy-6-methyloxane-3,4,5-triol CC1C(C(C(C(O1)OC(C)C(OCCCN)OC(CO)C(CO)O)O)O)O -3.800 117749405 PUBCHEM:(117749405) 2 400.219 273 4.549 731121553864856673 731117613848857846 1712 +1 1 0.052 0.052 -252.665 1.000 1.000 81.344 C13H10O8 [M + H]+ C13H11O8+ RCFLHUOOZRSCPO InChI=1S/C13H10O8/c14-6-1-2-8(12(18)11(6)17)21-9-4-5(13(19)20)3-7(15)10(9)16/h1-4,14-18H,(H,19,20) 3,4-dihydroxy-5-(2,3,4-trihydroxyphenoxy)benzoic acid C1=CC(=C(C(=C1O)O)O)OC2=CC(=CC(=C2O)O)C(=O)O 1.200 15714543 COCONUT:(CNP0262228);SUPERNATURAL:(SN0321435);PUBCHEM:(15714543);LOTUS:(Q105233614) 271581186 295.046 273 4.551 731121329213739224 731117613886606586 1713 +1 1 0.207 0.207 -194.751 1.000 1.000 115.033 C27H28O15 [M + H]+ C27H29O15+ ONIIEJMYZDRHKM InChI=1S/C27H28O15/c1-9-18(31)19(32)22(35)26(38-9)42-24-21(34)20(33)23(25(36)37)41-27(24)39-12-6-13(29)17-14(30)8-15(40-16(17)7-12)10-2-4-11(28)5-3-10/h2-9,18-24,26-29,31-35H,1H3,(H,36,37) Apigenin 7-[Rhamnosyl-(1->2)-Galacturonide] CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)C(=O)O)O)O)O)O)O 0.000 101428062;154496170;14309754;162925440;44715769;44257814 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0195165);HMDB:(HMDB0038847);CHEBI:(143040);LIPIDMAPS:(LMPK12110358);SUPERNATURAL:(SN0270151);FooDB:(FDB018282);PUBCHEM:(101428062 154496170 14309754 162925440 44715769 44257814);DSSTox:(DTXSID501104696);LOTUS:(Q105194704 Q105194703);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(ONIIEJMYZDRHKM-UHFFFAOYSA-N) 140445220922 593.151 273 4.554 731122416889043733 731117613932743934 1714 +1 1 0.390 0.491 -73.462 1.000 1.000 85.412 C27H30O15 [M + Na]+ C27H30NaO15+ TVSBSLGTNMNUBC InChI=1S/C27H30O15/c1-8-19(34)21(36)23(38)27(39-8)42-26-22(37)20(35)16(7-28)41-25(26)18-13(32)5-12(31)17-14(33)6-15(40-24(17)18)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-23,25-32,34-38H,7H2,1H3 Orientin 2''-O-Rhamnoside CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O -1.200 21721997;137333854;162943818;162943819;162943820;44257931;73829968 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0214162);HMDB:(HMDB0037446);CHEBI:(142904 183010);LIPIDMAPS:(LMPK12110494);SUPERNATURAL:(SN0361280);FooDB:(FDB016505);PUBCHEM:(21721997 137333854 162943818 162943819 162943820 44257931 73829968);DSSTox:(DTXSID901312108);LOTUS:(Q104396565 Q105265528 Q105265526);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(TVSBSLGTNMNUBC-UHFFFAOYSA-N) 140445220922 617.149 273 4.555 731121589923288331 731117613983075586 1715 +1 1 0.494 0.707 -31.256 1.000 1.000 93.431 C26H28O15 [M + H]+ C26H29O15+ FGYOJUYXCCFUMF InChI=1S/C26H28O15/c27-6-16-20(34)22(36)25(41-26-23(37)19(33)13(32)7-38-26)24(40-16)18-12(31)5-15-17(21(18)35)11(30)4-14(39-15)8-1-2-9(28)10(29)3-8/h1-5,13,16,19-20,22-29,31-37H,6-7H2 Homoadonivernith C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O -1.700 162867726;66555471;158029036;13338927;13338928;44257921;44257956 COCONUT:(CNP0131470);HMDB:(HMDB0301971);LIPIDMAPS:(LMPK12110484 LMPK12110519);SUPERNATURAL:(SN0085439);FooDB:(FDB001697);PUBCHEM:(162867726 66555471 158029036 13338927 13338928 44257921 44257956);LOTUS:(Q104995136 Q104995137 Q104995138);KNAPSACK:(FGYOJUYXCCFUMF-UHFFFAOYSA-N) 2955935770 581.151 274 4.559 731121347882586369 731117614025018630 1716 +1 1 0.446 0.587 -54.200 1.000 1.000 165.685 C27H30O15 [M + H]+ C27H31O15+ TVSBSLGTNMNUBC InChI=1S/C27H30O15/c1-8-19(34)21(36)23(38)27(39-8)42-26-22(37)20(35)16(7-28)41-25(26)18-13(32)5-12(31)17-14(33)6-15(40-24(17)18)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-23,25-32,34-38H,7H2,1H3 Orientin 2''-O-Rhamnoside CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O -1.200 21721997;137333854;162943818;162943819;162943820;44257931;73829968 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0214162);HMDB:(HMDB0037446);CHEBI:(142904 183010);LIPIDMAPS:(LMPK12110494);SUPERNATURAL:(SN0361280);FooDB:(FDB016505);PUBCHEM:(21721997 137333854 162943818 162943819 162943820 44257931 73829968);DSSTox:(DTXSID901312108);LOTUS:(Q104396565 Q105265528 Q105265526);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(TVSBSLGTNMNUBC-UHFFFAOYSA-N) 140445220922 595.167 274 4.560 731121529282040738 731117614075350282 1717 +1 1 0.181 0.181 -288.508 1.000 1.000 98.324 C27H37N5O7 [M + H]+ C27H38N5O7+ ZXQIZIGDAROLKA InChI=1S/C27H37N5O7/c1-14(2)20(22(33)24-30-32(27(37)39-24)18-11-10-16(5)13-17(18)6)28-23(34)19-9-8-12-31(19)25(35)21(15(3)4)29-26(36)38-7/h10-11,13-15,19-21H,8-9,12H2,1-7H3,(H,28,34)(H,29,36) methyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[4-(2,4-dimethylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate CC1=CC(=C(C=C1)N2C(=O)OC(=N2)C(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)OC)C 4.000 59065732 PUBCHEM:(59065732) 2 544.277 274 4.561 731121595040339261 731117614121487630 1718 +1 1 0.143 0.143 -123.984 1.000 1.000 213.344 C13H22O3 [M + H]+ C13H23O3+ QEDHJKYYYBPRDH InChI=1S/C13H22O3/c1-8(2)11-6-5-9(3)12(13(11)15)7-16-10(4)14/h8-9,11-12H,5-7H2,1-4H3 [6-methyl-2-oxo-3-(propan-2-yl)cyclohexyl]methyl acetate CC1CCC(C(=O)C1COC(=O)C)C(C)C 2.700 7053777;7053778;7053779;7053780;11868309;11868310;11868311;11868312;2750475 COCONUT:(CNP0386769);TeroMol:(TKC201671 TKC201673 TKC201674 TKC201672);PUBCHEM:(7053777 7053778 7053779 7053780 11868309 11868310 11868311 11868312 2750475) 10485762 227.165 274 4.564 731121330727882979 731117614159236370 1719 +1 1 0.131 0.131 -282.091 1.000 0.999 159.293 C13H15NO4 [M + H]+ C13H16NO4+ LSAPQRPYEJIJAG InChI=1S/C13H15NO4/c15-12(16)6-11-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16) 2-(1-((Benzyloxy)carbonyl)azetidin-3-yl)acetic acid C1C(CN1C(=O)OCC2=CC=CC=C2)CC(=O)O 1.100 40429402 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(40429402);DSSTox:(DTXSID10654371) 137506062338 250.108 274 4.566 731121487938786110 731117614196985110 1720 +1 1 0.553 0.960 -238.962 0.567 0.592 35.334 C17H23N3O3 [M + H]+ C17H24N3O3+ BVRPESWOSNFUCJ InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23) CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N 1.587 101109632;9797038;7019084;7019085;14409365;129367328;129367330;129367331;70078453 COCONUT:(CNP0440187);HMDB:(HMDB0028918);BloodExposome:(9797038);CHEBI:(74080);SUPERNATURAL:(SN0036755);FooDB:(FDB111946);PUBCHEM:(101109632 9797038 7019084 7019085 14409365 129367328 129367330 129367331 70078453);DSSTox:(DTXSID101029559);LOTUS:(Q4836115);GNPS:(CCMSLIB00003135132 CCMSLIB00003137880);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138285158506 318.182 274 4.570 731121591714256150 731117614234733850 1721 +1 1 0.184 0.184 -206.943 1.000 1.000 120.232 C26H26O15 [M + H]+ C26H27O15+ KAJUQFNDHKZYAG InChI=1S/C26H26O15/c1-36-16-3-10(4-17(37-2)22(16)32)14-7-13(28)21-12(27)5-11(6-15(21)40-14)39-26-25(35)24(34)23(33)18(41-26)9-38-20(31)8-19(29)30/h3-7,18,23-27,32-35H,8-9H2,1-2H3,(H,29,30) Tricin 7-O-(6''-O-Malonyl)-Beta-D-Glucopyranoside COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O 0.500 139291922;122391240 COCONUT:(CNP0083030);CHEBI:(131768);SUPERNATURAL:(SN0180263);PUBCHEM:(139291922 122391240) 3145762 579.136 274 4.571 731123073196959409 731117614276676894 1722 +1 1 0.354 0.354 -434.526 0.998 0.995 46.073 C22H24N2O9 [M + H]+ C22H25N2O9+ AVUHHYVBRGRIKJ InChI=1S/C22H24N2O9/c25-10-17-18(27)19(28)20(29)22(33-17)32-16-8-12-3-6-24(14(12)9-15(16)26)5-2-11-1-4-23-13(7-11)21(30)31/h1-2,4-5,7-9,17-20,22,25-29H,3,6,10H2,(H,30,31) 2,17-Bidecarboxyneobetanin C1CN(C2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O)C=CC4=CC(=NC=C4)C(=O)O 0.300 102502572 PUBCHEM:(102502572);LOTUS:(Q115948284) 268435458 461.156 274 4.572 731121358812942630 731117614314425634 1723 +1 2 0.070 0.070 -375.033 0.053 0.177 17.192 C19H25N5O5 [M + H]+ C19H26N5O5+ YQLLWXQDKNSTFL InChI=1S/C19H25N5O5/c1-23-16-15(17(26)22-19(23)27)24(18(21-16)20-9-6-10-28-2)11-13(25)12-29-14-7-4-3-5-8-14/h3-5,7-8,13,25H,6,9-12H2,1-2H3,(H,20,21)(H,22,26,27) 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCOC)CC(COC3=CC=CC=C3)O 0.900 6997141;6997142;662716 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(6997141 6997142 662716);PUBMED 67108930 404.192 274 4.573 731121363447648584 731117614465420594 1727 +1 1 0.938 0.938 -39.738 1.000 0.913 148.173 C16H22O9 [M + H]+ C16H23O9+ YQZGDKAOATWZIG InChI=1S/C16H22O9/c17-4-9(8-1-2-10-11(3-8)24-7-23-10)6-22-16-15(21)14(20)13(19)12(5-18)25-16/h1-3,9,12-21H,4-7H2 Junipediol B 8-Glucoside C1OC2=C(O1)C=C(C=C2)C(CO)COC3C(C(C(C(O3)CO)O)O)O -1.200 74208358;38347233;38347240;162932856;162932857;24066894;133561935 COCONUT:(CNP0202836);SUPERNATURAL:(SN0457950);PUBCHEM:(74208358 38347233 38347240 162932856 162932857 24066894 133561935);LOTUS:(Q105352668 Q105352669);PUBMED:(null);KNAPSACK:(YQZGDKAOATWZIG-UHFFFAOYSA-N) 271581266 359.134 274 4.573 731121371370688896 731117614352174374 1724 +1 1 0.930 0.930 -92.754 1.000 0.492 51.232 C16H22O9 [M + H3N + H]+ C16H26NO9+ YQZGDKAOATWZIG InChI=1S/C16H22O9/c17-4-9(8-1-2-10-11(3-8)24-7-23-10)6-22-16-15(21)14(20)13(19)12(5-18)25-16/h1-3,9,12-21H,4-7H2 Junipediol B 8-Glucoside C1OC2=C(O1)C=C(C=C2)C(CO)COC3C(C(C(C(O3)CO)O)O)O -1.200 74208358;38347233;38347240;162932856;162932857;24066894;133561935 COCONUT:(CNP0202836);SUPERNATURAL:(SN0457950);PUBCHEM:(74208358 38347233 38347240 162932856 162932857 24066894 133561935);LOTUS:(Q105352668 Q105352669);PUBMED:(null);KNAPSACK:(YQZGDKAOATWZIG-UHFFFAOYSA-N) 271581266 376.161 274 4.573 731121373660778892 731117614389923114 1725 +1 1 0.502 0.681 -114.964 1.000 1.000 102.911 C20H21NO4 [M + H]+ C20H22NO4+ YRUKVPTUVBPCOB InChI=1S/C20H21NO4/c1-21-7-6-12-9-15(22-2)19(23-3)18-16(12)13(21)8-11-4-5-14-20(17(11)18)25-10-24-14/h4-5,9,13H,6-8,10H2,1-3H3 18,19-dimethoxy-13-methyl-4,6-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0³,⁷.0¹⁶,²⁰]icosa-1(20),2(10),3(7),8,16,18-hexaene CN1CCC2=CC(=C(C3=C2C1CC4=C3C5=C(C=C4)OCO5)OC)OC 3.200 162989742 COCONUT:(CNP0262686);SUPERNATURAL:(SN0458554);PUBCHEM:(162989742);LOTUS:(Q115951466) 271581186 340.155 275 4.577 731121395286610439 731117614553500986 1729 +1 1 0.424 0.676 -9.053 1.000 1.000 191.771 C26H28O14 [M + H]+ C26H29O14+ MMDUKUSNQNWVET InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 Shaftoside C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O -2.200 118701405;154828492;21550921;21722005;124871091;124871092;124871093;20841899;159606619;5320110;22524412;162946544;162946545;162946546;162946547;162946548;162946549;162946550;162946551;162946552;162946553;162946554;162946555;162946556;162946557;162946558;162946559;165340638;93472736;93472737;93472738;93472739;131707497;13644669;182689;185958;442619;442658;3550102;133562575;11972480;49794094;44182918;44257663;44257664;44257668;44257698;44257700;138107387;138454316 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033571);BloodExposome:(44257663 182689 3550102 442658);LIPIDMAPS:(LMPK12110207 LMPK12110244 LMPK12110242 LMPK12110212 LMPK12110208);SUPERNATURAL:(SN0229342);MESH:(182689 442658 3550102 44257663);FooDB:(FDB002463 FDB011641 FDB011642 FDB011643);PUBCHEM:(118701405 154828492 21550921 21722005 124871091 124871092 124871093 20841899 159606619 5320110 22524412 162946544 162946545 162946546 162946547 162946548 162946549 162946550 162946551 162946552 162946553 162946554 162946555 162946556 162946557 162946558 162946559 165340638 93472736 93472737 93472738 93472739 131707497 13644669 182689 185958 442619 442658 3550102 133562575 11972480 49794094 44182918 44257663 44257664 44257668 44257698 44257700 138107387 138454316);GNPS:(CCMSLIB00000845234);COCONUT:(CNP0217099);NORMAN:(NS00097542);CHEBI:(9047 142905 139467 7513);KEGG:(C10110 C10181);DSSTox:(DTXSID101116322 DTXSID201318298 DTXSID901317427);LOTUS:(Q104171826 Q105167675 Q105167653 Q115950654 Q104395732 Q27107518 Q105167680 Q105167674 Q104251512 Q105167673 Q105167682 Q104395894 Q27108250);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(MMDUKUSNQNWVET-UHFFFAOYSA-N) 140449681790 565.156 275 4.581 731123119925700420 731117614595444030 1730 +1 1 0.853 0.953 -17.352 1.000 1.000 69.313 C19H23NO4 [M + H]+ C19H24NO4+ BHLYRWXGMIUIHG InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3 Reticline CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC 3.000 74428078;25203074;71752017;71752018;24180311;10233;439653;440586;44229231 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003601);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(10233 439653);SUPERNATURAL:(SN0025618);MESH:(10233 439653);FooDB:(FDB002089);PUBCHEM:(74428078 25203074 71752017 71752018 24180311 10233 439653 440586 44229231);COCONUT:(CNP0262911 CNP0394698 CNP0471823);NORMAN:(NS00041820);METACYC:(CPD-21512 R-RETICULINE S-RETICULINE);PLANTCYC:(R-RETICULINE S-RETICULINE);CHEBI:(16718 26533 58144 17428 57873);KEGG:(C05178 C12328 C02105);DSSTox:(DTXSID001317199 DTXSID00858366 DTXSID60858367 DTXSID80331501);LOTUS:(Q82096614 Q104667286 Q6122828);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BHLYRWXGMIUIHG-UHFFFAOYSA-N BHLYRWXGMIUIHG-UHFFFAOYSA-O) 138369436030 330.171 275 4.585 731121367167996254 731117614637387074 1731 +1 1 0.372 0.372 -97.789 1.000 1.000 52.634 C26H34O12 [M + Na]+ C26H34NaO12+ WMABCPOXSNGIJO InChI=1S/C26H34O12/c1-34-18-7-12(3-5-16(18)29)24-14(9-27)15(11-36-24)25(13-4-6-17(30)19(8-13)35-2)38-26-23(33)22(32)21(31)20(10-28)37-26/h3-8,14-15,20-33H,9-11H2,1-2H3 Tanegoside COC1=C(C=CC(=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)CO)O -0.300 21630004;21630007;101345607;14681426;102059553;102059554;101514652;162943826;162943827;162943828;162943829 COCONUT:(CNP0214170);SUPERNATURAL:(SN0413899);PUBCHEM:(21630004 21630007 101345607 14681426 102059553 102059554 101514652 162943826 162943827 162943828 162943829);LOTUS:(Q105308393 Q105308394 Q105308396 Q105308397);GNPS:(CCMSLIB00000853637);PUBMED:(null);KNAPSACK:(WMABCPOXSNGIJO-UHFFFAOYSA-N) 271585362 561.195 275 4.586 731121531265946552 731117614679330118 1732 +1 2 0.123 0.123 -364.040 0.013 0.051 69.816 C17H19N5O6 [M + H]+ C17H20N5O6+ FEYSVHPBWMFBOG InChI=1S/C17H19N5O6/c18-16-20-14-11(15(27)21-16)19-7-22(14)17(5-8-1-3-9(24)4-2-8)13(26)12(25)10(6-23)28-17/h1-4,7,10,12-13,23-26H,5-6H2,(H3,18,20,21,27) 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-1H-purin-6-one C1=CC(=CC=C1CC2(C(C(C(O2)CO)O)O)N3C=NC4=C3N=C(NC4=O)N)O -1.300 163187977 SUPERNATURAL:(SN0083915);PUBCHEM:(163187977);LOTUS:(Q104994275) 269484034 390.140 275 4.589 731121368220766570 731117614717078858 1733 +1 1 0.196 0.196 -208.593 1.000 0.069 137.876 C18H35NO8 [M + H]+ C18H36NO8+ RPJVTNHFEUERAS InChI=1S/C18H35NO8/c1-3-4-5-6-7-8-13(22)12(19-11(2)21)10-26-18-17(25)16(24)15(23)14(9-20)27-18/h12-18,20,22-25H,3-10H2,1-2H3,(H,19,21) CCCCCCCC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C)O 0.100 164408860 PUBCHEM:(164408860) 2 394.244 275 4.591 731121370162729333 731117614792576338 1735 +1 1 0.030 0.030 -244.890 1.000 0.997 38.647 C14H22N6O6 [M + H]+ C14H23N6O6+ HKYYJEALQBHPEU InChI=1S/C14H22N6O6/c1-6(26-18(2)3)20-12(24)8-11(17-14(20)15)19(5-16-8)13-10(23)9(22)7(4-21)25-13/h5-7,9-10,13,21-23H,4H2,1-3H3,(H2,15,17) 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[1-(dimethylaminooxy)ethyl]purin-6-one CC(N1C(=O)C2=C(N=C1N)N(C=N2)C3C(C(C(O3)CO)O)O)ON(C)C -1.636 87845231 PUBCHEM:(87845231) 2 371.168 275 4.591 731121532327105497 731117614754827598 1734 +1 1 0.095 0.095 -126.646 1.000 0.981 121.552 C16H10N2O4 [M + H]+ C16H11N2O4+ XGUYXXZKFDBJND InChI=1S/C16H10N2O4/c19-15-9-14(16(20)13-4-2-1-3-12(13)15)17-10-5-7-11(8-6-10)18(21)22/h1-9,17H 2-[(4-Nitrophenyl)amino]naphthalene-1,4-dione C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)[N+](=O)[O-] 3.061 279011 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(279011);DSSTox:(DTXSID50299265) 137506062338 295.072 275 4.591 731121377800556967 731117614830325078 1736 +1 1 0.195 0.195 -93.511 1.000 1.000 94.189 C11H18O9 [M + H]+ C11H19O9+ KPCWJVBMVFRAMY InChI=1S/C11H18O9/c12-1-4-6(14)7(15)8-9(19-4)18-3-11(16)5(13)2-17-10(11)20-8/h4-10,12-16H,1-3H2 12-(hydroxymethyl)-2,4,9,11-tetraoxatricyclo[8.4.0.0³,⁷]tetradecane-6,7,13,14-tetrol C1C(C2(COC3C(C(C(C(O3)CO)O)O)OC2O1)O)O -3.400 101060128;21601269;73797958 COCONUT:(CNP0190307);SUPERNATURAL:(SN0191623);PUBCHEM:(101060128 21601269 73797958);LOTUS:(Q105144115) 271581186 295.103 276 4.594 731121375787291036 731117614872268122 1737 +1 1 0.208 0.208 -254.945 1.000 1.000 109.396 C21H29NO4 [M + H]+ C21H30NO4+ OXZMQFKVNVQMLI InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3 bis[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC 4.100 5714;5715 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0349881);CHEBI:(92116);SUPERNATURAL:(SN0278198);MESH:(5714);PUBCHEM:(5714 5715);DSSTox:(DTXSID50955556 DTXSID701008983);GNPS:(CCMSLIB00000085699);PUBMED:(null) 137458880614 360.217 276 4.594 731121379708965298 731117614910016862 1738 +1 3 0.018 0.018 -327.153 0.029 0.470 187.032 C23H29N11O6 [M + H]+ C23H30N11O6+ FPNMIDOXWDOTHZ InChI=1S/C23H29N11O6/c24-4-2-1-3-13(12-35)30-19(36)7-14(8-25)32-21(38)18-6-16(10-28-18)33-22(39)17-5-15(9-27-17)31-20(37)11-29-23(26)34-40/h1-2,5-6,9-10,12-14,27-28,40H,3-4,7,11,24H2,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H3,26,29,34) Pyrronamycin B C1=C(NC=C1NC(=O)CN=C(N)NO)C(=O)NC2=CNC(=C2)C(=O)NC(CC(=O)NC(CC=CCN)C=O)C#N -3.500 9829126;85047013;162921412;162921413;162921414 COCONUT:(CNP0190912);SUPERNATURAL:(SN0092018);MESH:(9829126);PUBCHEM:(9829126 85047013 162921412 162921413 162921414);LOTUS:(Q104999290);PUBMED;KNAPSACK:(FPNMIDOXWDOTHZ-UHFFFAOYSA-N) 271581270 556.240 276 4.596 731121411921220155 731117614951959906 1739 +1 1 0.269 0.269 -189.129 1.000 0.998 83.620 C19H21NO3 [M + H]+ C19H22NO3+ VTAAORZZHQBCCO InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(22-2)19(23-3)18-16(12)13(20)9-11-5-4-6-14(21)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaen-3-ol CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=CC=C4)O)OC)OC 3.427 53463069;178786 COCONUT:(CNP0289290);SUPERNATURAL:(SN0399295);PUBCHEM:(53463069 178786);DSSTox:(DTXSID70914887) 137442099202 312.160 276 4.597 731121534910796785 731117614993902950 1740 +1 1 0.255 0.378 -226.999 1.000 0.961 68.764 C18H19NO4 [M + H]+ C18H20NO4+ NZFYGBOUVBINBH InChI=1S/C18H19NO4/c1-23-18-7-10-2-3-19-9-12-6-16(21)15(20)5-11(12)4-14(19)13(10)8-17(18)22/h5-8,14,20-22H,2-4,9H2,1H3 Pessoine COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)O)O)O 2.300 53463166;181940 COCONUT:(CNP0146725);SUPERNATURAL:(SN0259195);MESH:(181940);PUBCHEM:(53463166 181940);DSSTox:(DTXSID901008296);LOTUS:(Q83004708);PUBMED:(null);KNAPSACK:(NZFYGBOUVBINBH-UHFFFAOYSA-N) 137710534742 314.139 276 4.600 731121381168583113 731117615073594734 1742 +1 1 0.137 0.209 -85.356 1.000 0.499 52.979 C11H18O9 [M - H4O2 + H]+ C11H15O7+ FMHJNIRDGYFPEC InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2 6-Tuliposide B C=C(C(CO)O)C(=O)OCC1C(C(C(C(O1)O)O)O)O -3.500 101377763;74369076;147527015;101869117;56940682;25034024;24939251 COCONUT:(CNP0204600);TeroMol:(TKC018619);METACYC:(CPD-18286);CHEBI:(87124 168643);LIPIDMAPS:(LMSL05000003);SUPERNATURAL:(SN0089504);KEGG:(C21186);MESH:(25034024);PUBCHEM:(101377763 74369076 147527015 101869117 56940682 25034024 24939251);LOTUS:(Q104997840 Q104997842 Q27159388 Q104997841);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 2461010278 259.081 276 4.603 731121385899758048 731117615111343474 1743 +1 1 0.248 0.350 -166.251 1.000 0.500 149.139 C19H29NO12 [M + H]+ C19H30NO12+ RXNJZTPRWOZPFP InChI=1S/C19H29NO12/c21-8-19(26)9-30-18(16(19)25)29-7-12-13(22)14(23)15(24)17(32-12)31-11-3-1-10(2-4-11)5-6-20(27)28/h1-4,12-18,21-28H,5-9H2 C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)CCN(O)O)O)O)O)O)(CO)O -2.700 163124015;163124016;163124017;163124018;163163701 COCONUT:(CNP0441451 CNP0466357);SUPERNATURAL:(SN0337930);PUBCHEM:(163124015 163124016 163124017 163124018 163163701) 3145730 464.177 276 4.604 731121442128597687 731117615149092214 1744 +1 1 0.533 0.534 -34.322 0.922 0.494 72.841 C26H34O12 [M - H4O2 + H]+ C26H31O10+ OXHVZEZYYQQCRJ InChI=1S/C26H34O12/c1-34-18-7-13(3-5-16(18)29)9-26(33)12-36-24(15(26)10-27)14-4-6-17(19(8-14)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3 2-(4-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O 0.100 95224101;21636187;5320286;22524417;14033812;14033813;162903492;162903493;162903494;162903495;44715663;57395551 COCONUT:(CNP0171748);NORMAN:(NS00097590);SUPERNATURAL:(SN0277685);PUBCHEM:(95224101 21636187 5320286 22524417 14033812 14033813 162903492 162903493 162903494 162903495 44715663 57395551);LOTUS:(Q105202715 Q105202712 Q105202716);GNPS:(CCMSLIB00000852568);PUBMED:(null) 271847490 503.192 276 4.606 731121429193364092 731117615191035258 1745 +1 1 0.128 0.128 -236.161 0.995 0.940 64.303 C12H11NO4 [M + H]+ C12H12NO4+ GGAVHCUOCBTTDM InChI=1S/C12H11NO4/c14-10-6-7-11(15)13(10)17-12(16)8-9-4-2-1-3-5-9/h1-5H,6-8H2 2,5-Dioxopyrrolidin-1-YL 2-phenylacetate C1CC(=O)N(C1=O)OC(=O)CC2=CC=CC=C2 0.800 13339790 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(13339790);DSSTox:(DTXSID80537405) 137506062338 234.076 276 4.606 731121598454502728 731117615228783998 1746 +1 1 0.778 0.904 -23.216 1.000 0.996 29.851 C19H26O12 [M + Na]+ C19H26NaO12+ VHUNCYDAXJGCLO InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3 Violutoside COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O -2.500 21770576;102574407;124915617;124915618;124915619;124915620;5315244;162987337;162987338;162987339;162987340;10278;11719269 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0303042);BloodExposome:(5315244);SUPERNATURAL:(SN0390700);MESH:(10278 5315244);FooDB:(FDB007460);PUBCHEM:(21770576 102574407 124915617 124915618 124915619 124915620 5315244 162987337 162987338 162987339 162987340 10278 11719269);GNPS:(CCMSLIB00000855200);COCONUT:(CNP0260073);METACYC:(CPD-19215);PLANTCYC:(CPD-19215);CHEBI:(139449);DSSTox:(DTXSID20878440 DTXSID40871690);LOTUS:(Q105286623 Q105286624 Q105286626 Q27256859 Q105286622);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VHUNCYDAXJGCLO-UHFFFAOYSA-N) 138302068862 469.132 276 4.606 731121603412170089 731117615270727042 1747 +1 1 0.068 0.068 -240.914 0.993 0.000 62.339 C21H33NO12 [M + H]+ C21H34NO12+ IYOPTBOZDPUZJW InChI=1S/C21H33NO12/c1-11(23)27-7-15-16(31-12(2)24)17(32-13(3)25)18(33-14(4)26)19(34-15)28-8-21(22)9-29-20(5,6)30-10-21/h15-19H,7-10,22H2,1-6H3 2,2-Dimethyl-5-amino-1,3-dioxane-5-ylmethyl 2-O,3-O,4-O,6-O-tetraacetyl-beta-D-galactopyranoside CC(=O)OCC1C(C(C(C(O1)OCC2(COC(OC2)(C)C)N)OC(=O)C)OC(=O)C)OC(=O)C -1.200 102598661 PUBCHEM:(102598661) 2 492.208 276 4.606 731121403616498201 731117615308475782 1748 +1 1 0.282 0.282 -157.298 1.000 1.000 184.663 C20H41NO5 [M + H]+ C20H42NO5+ MEACLFQIPQTFFV InChI=1S/C20H41NO5/c1-2-3-4-5-6-7-8-9-10-11-20(23)21-12-14-24-16-18-26-19-17-25-15-13-22/h22H,2-19H2,1H3,(H,21,23) N-(3,6,9,12-Tetraoxadodecane-1-yl)dodecanamide CCCCCCCCCCCC(=O)NCCOCCOCCOCCO 3.600 11728495 PUBCHEM:(11728495) 2 376.306 277 4.610 731121536722736125 731117615350418826 1749 +1 1 0.053 0.053 -690.978 0.994 0.898 43.581 C26H31NO12 [M + H]+ C26H32NO12+ MVJQPXXLXGGQGD InChI=1S/C26H31NO12/c1-11(28)8-27-10-36-16-6-5-13-15-9-35-17-7-12(3-4-14(17)21(15)38-22(13)23(16)34-2)37-26-20(31)18(29)19(30)24(39-26)25(32)33/h3-7,11,15,18-21,24,26-31H,8-10H2,1-2H3,(H,32,33) 3,4,5-trihydroxy-6-[(14-{[(2-hydroxypropyl)amino]methoxy}-15-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaen-5-yl)oxy]oxane-2-carboxylic acid CC(CNCOC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)OC)O -1.800 163085553;163085554;163085555 COCONUT:(CNP0397501);SUPERNATURAL:(SN0236401);PUBCHEM:(163085553 163085554 163085555) 3145730 550.193 277 4.612 731121419546464858 731117615388167566 1750 +1 1 0.080 0.080 -508.638 1.000 1.000 59.698 C23H28N2O5 [M + H]+ C23H29N2O5+ PWRCUHCOVBDREG InChI=1S/C23H28N2O5/c1-27-19-8-6-5-7-18(19)24-11-13-25(14-12-24)22(26)10-9-17-15-20(28-2)23(30-4)21(16-17)29-3/h5-10,15-16H,11-14H2,1-4H3 1-[4-(2-Methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC=CC=C1N2CCN(CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC 3.300 211967;1164543 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(211967 1164543) 67108866 413.208 277 4.614 731121538853442577 731117615425916306 1751 +1 1 0.041 0.041 -472.461 1.000 0.926 49.958 C19H25NO8 [M + H]+ C19H26NO8+ RHHNTCYTVQANIZ InChI=1S/C19H25NO8/c1-11(22)20-16-18(27-13(3)24)17(26-12(2)23)15(9-21)28-19(16)25-10-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3,(H,20,22) [(3S,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)OC(=O)C)OC(=O)C 0.000 4332273;124801833;124801834;124801836;124801839;23765177;14238633;7177851;7177853;131700361;46780682;46783489;11784224;11888653;11888654;11888655;11888656 SUPERNATURAL:(SN0325355);PUBCHEM:(4332273 124801833 124801834 124801836 124801839 23765177 14238633 7177851 7177853 131700361 46780682 46783489 11784224 11888653 11888654 11888655 11888656);PUBMED:(null) 1048642 396.166 277 4.614 731121443630158540 731117615463665046 1752 +1 2 0.046 0.046 -344.843 0.072 0.104 37.865 C20H37N5O4 [M + Na]+ C20H37N5NaO4+ YQYNYYLXLOJMEW InChI=1S/C20H37N5O4/c1-13(2)6-7-24-10-16-8-15(22-20(28)21-14(3)4)9-25(16)19(27)17(11-24)23-18(26)12-29-5/h13-17H,6-12H2,1-5H3,(H,23,26)(H2,21,22,28) N-[(4S,8S,9aS)-2-(3-methylbutyl)-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide CC(C)CCN1CC2CC(CN2C(=O)C(C1)NC(=O)COC)NC(=O)NC(C)C 0.700 154812733 SUPERNATURAL:(SN0457930);PUBCHEM:(154812733) 1048578 434.276 277 4.618 731121423195509350 731117615501413786 1753 +1 1 0.389 0.389 -401.331 1.000 0.994 117.181 C29H44N2O9 [M + H]+ C29H45N2O9+ SZYZUPPKAILXTJ InChI=1S/C29H44N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,21-26,32-34H,11-12H2,1-7H3,(H2,30,36)(H,31,35) [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(C(=C(C1)C2O)OC)O)C)OC)OC(=O)N)C)C)O)OC 0.500 46881238;91437957 PUBCHEM:(46881238 91437957);PUBMED:(null) 66 565.313 277 4.622 731121498386797429 731117615539162526 1754 +1 1 0.918 0.942 -91.386 1.000 1.000 75.848 C12H13NO5 [M + H]+ C12H14NO5+ SVFKZPQPMMZHLZ InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18) 2-(2-phenylacetamido)butanedioic acid C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C(=O)O 0.300 562665;13958181;73903885;141134534 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0003661);HMDB:(HMDB0029355);CHEBI:(174316);SUPERNATURAL:(SN0356237);FooDB:(FDB000420);PUBCHEM:(562665 13958181 73903885 141134534);DSSTox:(DTXSID001295559);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138029301866 252.087 277 4.623 731121503138943872 731117615581105570 1755 +1 6 0.020 0.020 -353.999 0.024 0.014 70.808 C21H26FN3O5 [M + K]+ C21H26FKN3O5+ HPXHHPSHSQYSGC InChI=1S/C21H26FN3O5/c1-23(2)9-13-10-24(6-7-30-13)18-16(22)8-14-17(20(18)29-3)25(12-4-5-12)11-15(19(14)26)21(27)28/h8,11-13H,4-7,9-10H2,1-3H3,(H,27,28) 1-cyclopropyl-7-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid CN(C)CC1CN(CCO1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F 0.200 17791645;9866767;54583491 MESH:(9866767 17791645);PUBCHEM:(17791645 9866767 54583491);PUBMED:(null) 70 458.149 277 4.624 731121532025115603 731117615660797354 1757 +1 1 0.650 0.829 -26.122 1.000 1.000 85.303 C27H30O17 [M + H]+ C27H31O17+ RDUAJIJVNHKTQC InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2 Quosp C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O -1.200 42613954;160597176;5282166;14185727;14185728;162964070;162964071;162964072;162964073;162964074;162964075;162964076;162964077;162964078;141643493;141643495;131858129;138911130;44259096;44259142;44259144 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037537);LIPIDMAPS:(LMPK12112046 LMPK12112092 LMPK12112094);SUPERNATURAL:(SN0322617);MESH:(5282166);FooDB:(FDB016619);PUBCHEM:(42613954 160597176 5282166 14185727 14185728 162964070 162964071 162964072 162964073 162964074 162964075 162964076 162964077 162964078 141643493 141643495 131858129 138911130 44259096 44259142 44259144);COCONUT:(CNP0235373);METACYC:(CPD-14849 CPD-15106);PLANTCYC:(CPD-15106 CPD-14849);CHEBI:(192456 144438 169481 32082);KEGG:(C12667);DSSTox:(DTXSID101184442 DTXSID101313714 DTXSID60940039);LOTUS:(Q105234460 Q104196504 Q104392837 Q27114777 Q105234458 Q105234453);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RDUAJIJVNHKTQC-UHFFFAOYSA-N) 140445354366 627.156 278 4.630 731121431089189514 731117615698546094 1758 +1 1 0.212 0.212 -172.372 1.000 0.993 75.814 C11H9N3O2 [M + H]+ C11H10N3O2+ XBDUZBHKKUFFRH InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16) N-(2-hydroxypyrimidin-4-yl)benzamide C1=CC=C(C=C1)C(=O)NC2=CC=NC(=O)N2 0.300 136365942;140649242;11031337;309343 COCONUT:(CNP0326649);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(309343);SUPERNATURAL:(SN0425415);PUBCHEM:(136365942 140649242 11031337 309343);DSSTox:(DTXSID00309282);PUBMED:(null) 137513402434 216.077 278 4.631 731121433387668117 731117615736294834 1759 +1 1 0.613 0.857 -52.464 1.000 1.000 109.549 C20H25NO4 [M + H]+ C20H26NO4+ OKORHWXYDBSYNO InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3 Codamine CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)O)OC 3.300 86309142;20056510;73425434;24180178;89421 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0034593);SUPERNATURAL:(SN0268039);FooDB:(FDB013109);PUBCHEM:(86309142 20056510 73425434 24180178 89421);COCONUT:(CNP0301298);NORMAN:(NS00051659);METACYC:(CPD-22271);CHEBI:(143148 145336);DSSTox:(DTXSID801030735);LOTUS:(Q27261862 Q27256850);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(OKORHWXYDBSYNO-UHFFFAOYSA-N) 138298001530 344.186 278 4.631 731121438336946849 731117615774043574 1760 +1 1 0.346 0.346 -168.761 1.000 1.000 188.497 C33H38O19 [M + H]+ C33H39O19+ PZZQBFPNMPUQLY InChI=1S/C33H38O19/c1-33(47,8-20(39)40)9-21(41)48-11-19-25(43)26(44)28(46)32(51-19)52-31-27(45)24(42)18(10-34)50-30(31)23-15(37)6-14(36)22-16(38)7-17(49-29(22)23)12-2-4-13(35)5-3-12/h2-7,18-19,24-28,30-32,34-37,42-47H,8-11H2,1H3,(H,39,40) 5-{[6-({2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O)O -2.400 71665645;78144621 COCONUT:(CNP0116666);SUPERNATURAL:(SN0299703);PUBCHEM:(71665645 78144621) 3145730 739.209 278 4.632 731122143596583219 731117615815986618 1761 +1 1 0.505 0.835 -14.516 1.000 1.000 59.415 C27H30O17 [M + Na]+ C27H30NaO17+ UTECWQIXBMWRRR InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2 Quercetin 3-Galactosyl-(1->4)-Galactoside C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O -1.800 124900070;124900072;124900074;124900077;9960791;53341693;14048507;102154189;102154359;162990724;162990725;162990726;162990727;162990728;162990729;162990730;162990731;10211337;10304622;122361330;44259095;44259097;44259234;73670978 COCONUT:(CNP0263713);LIPIDMAPS:(LMPK12112045 LMPK12112047 LMPK12112190);SUPERNATURAL:(SN0379437);PUBCHEM:(124900070 124900072 124900074 124900077 9960791 53341693 14048507 102154189 102154359 162990724 162990725 162990726 162990727 162990728 162990729 162990730 162990731 10211337 10304622 122361330 44259095 44259097 44259234 73670978);LOTUS:(Q105278715 Q104387674 Q105278719 Q105278718 Q105278716);GNPS:(CCMSLIB00000845247 CCMSLIB00000848525);PUBMED:(null);KNAPSACK:(UTECWQIXBMWRRR-UHFFFAOYSA-N) 2419069010 649.138 278 4.632 731121472122065682 731117615857929662 1762 +1 1 0.029 0.029 -621.705 0.999 0.953 45.933 C27H41NO8 [M + H]+ C27H42NO8+ HJCZOTBHYAPUHT InChI=1S/C27H41NO8/c1-17(14-18(2)27(35)22(36-4)12-7-5-6-8-13-25(32)33)26(34)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,18-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31) Dorrigocin CC(C=C(C)C(C(C)C(=O)CCCC1CC(=O)NC(=O)C1)O)C(C(C=CCCC=CC(=O)O)OC)O 1.700 124871336;124871337;124871338;51668710;51668712;51668714;9849125;40469187;162928451;162928452;162928453;98642745;44543739;44543743;25897923;25897925;25897927;49828048;49828049 COCONUT:(CNP0198225);SUPERNATURAL:(SN0127067);MESH:(44543743);PUBCHEM:(124871336 124871337 124871338 51668710 51668712 51668714 9849125 40469187 162928451 162928452 162928453 98642745 44543739 44543743 25897923 25897925 25897927 49828048 49828049);LOTUS:(Q77568134 Q105029156);PUBMED:(null) 271581254 508.291 278 4.634 731121470729556731 731117615987953090 1763 +1 1 0.569 0.569 -130.342 0.998 0.005 65.851 C15H20N2O3 [M + H]+ C15H21N2O3+ PDWZTRHADMKBHK InChI=1S/C15H20N2O3/c1-10(2)12(16)8-17-15(18)6-4-11-3-5-13-14(7-11)20-9-19-13/h3-7,10,12H,8-9,16H2,1-2H3,(H,17,18) N-(2-amino-3-methylbutyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide CC(C)C(CNC(=O)C=CC1=CC2=C(C=C1)OCO2)N 1.547 77021872 PUBCHEM:(77021872) 2 277.155 278 4.638 731121473439077150 731117616029896134 1766 +1 1 0.608 0.608 -223.630 1.000 1.000 74.707 C16H19NO7 [M + H]+ C16H20NO7+ BESXQMLUFIICCD InChI=1S/C16H19NO7/c1-10(18)17-14(19)9-24-15(20)6-5-11-7-12(21-2)16(23-4)13(8-11)22-3/h5-8H,9H2,1-4H3,(H,17,18,19) (2-acetamido-2-oxoethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate CC(=O)NC(=O)COC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC 1.200 8605254 PUBCHEM:(8605254) 2 338.124 278 4.641 731121494129578847 731117616067644874 1767 +1 1 0.123 0.123 -350.711 1.000 0.999 98.265 C23H21NO8 [M + H]+ C23H22NO8+ UYFWMFUZOVXVQT InChI=1S/C23H21NO8/c1-30-15-4-2-3-13(7-15)8-20-22(27)17-6-5-16(10-19(17)32-20)31-12-21(26)24-11-14(25)9-18(24)23(28)29/h2-8,10,14,18,25H,9,11-12H2,1H3,(H,28,29) 4-hydroxy-1-[2-({2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid COC1=CC=CC(=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC(=O)N4CC(CC4C(=O)O)O 2.200 163081701;163081702;16404420;4964763;40825622;40825629;71963977 COCONUT:(CNP0388671);SUPERNATURAL:(SN0383324);PUBCHEM:(163081701 163081702 16404420 4964763 40825622 40825629 71963977) 3145730 440.135 279 4.644 731121548106077247 731117616105393614 1768 +1 1 0.562 0.562 -252.865 1.000 0.999 50.711 C24H29NO13 [M + H]+ C24H30NO13+ OLRQIHVNPGAOJM InChI=1S/C24H29NO13/c1-11(23(31)32)25-22(30)16-8-6-7-9-17(16)37-24-21(36-15(5)29)20(35-14(4)28)19(34-13(3)27)18(38-24)10-33-12(2)26/h6-9,11,18-21,24H,10H2,1-5H3,(H,25,30)(H,31,32) (2S)-2-[[2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoyl]amino]propanoic acid CC(C(=O)O)NC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0.800 118986415;124289261;124289262;124289263;124289264;75507769;98298999;98299000 PUBCHEM:(118986415 124289261 124289262 124289263 124289264 75507769 98298999 98299000) 2 540.172 279 4.645 731121490073686868 731117616143142354 1769 +1 1 0.073 0.073 -430.540 1.000 1.000 107.189 C21H37NO14 [M + H]+ C21H38NO14+ PUSKFJYWJYCNJL InChI=1S/C21H37NO14/c1-7-13(27)15(29)16(30)21(32-7)36-18-12(22-8(2)25)19(31-3)34-11(6-24)17(18)35-20-14(28)10(26)4-9(5-23)33-20/h7,9-21,23-24,26-30H,4-6H2,1-3H3,(H,22,25) alpha-L-Fucp-(1->3)-[4d-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-OMe CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CC(O3)CO)O)O)CO)OC)NC(=O)C)O)O)O -4.900 86289157 CHEBI:(77192);PUBCHEM:(86289157) 34 528.229 279 4.645 731121531681182659 731117616185085398 1770 +1 1 0.260 0.260 -183.372 1.000 0.999 67.206 C15H15NO5 [M + H]+ C15H16NO5+ XRVIWWMFPXBKLJ InChI=1S/C15H15NO5/c17-11-3-1-9(7-13(11)19)5-6-16-15(21)10-2-4-12(18)14(20)8-10/h1-4,7-8,17-20H,5-6H2,(H,16,21) N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide C1=CC(=C(C=C1CCNC(=O)C2=CC(=C(C=C2)O)O)O)O 1.700 10062685 COCONUT:(CNP0185318);SUPERNATURAL:(SN0438390);PUBCHEM:(10062685);LOTUS:(Q105340825);PUBMED:(null) 271581250 290.103 279 4.646 731121537121195014 731117616222834138 1771 +1 1 0.443 0.443 -336.577 0.999 0.993 66.423 C25H28N4O8 [M + H]+ C25H29N4O8+ XTTMSPOKUVZDBG InChI=1S/C25H28N4O8/c1-13-2-4-14(5-3-13)11-18(29-25(36)21-20(37-21)24(35)27-12-19(31)32)23(34)28-17(22(26)33)10-15-6-8-16(30)9-7-15/h2-9,17-18,20-21,30H,10-12H2,1H3,(H2,26,33)(H,27,35)(H,28,34)(H,29,36)(H,31,32) 2-[[(2R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid CC1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N)NC(=O)C3C(O3)C(=O)NCC(=O)O 0.500 59763526;59763587;24984584 PUBCHEM:(59763526 59763587 24984584) 2 513.199 279 4.648 731121566279996559 731117616260582878 1772 +1 1 0.020 0.035 -500.611 1.000 1.000 37.323 C20H23N5O6S [M + H]+ C20H24N5O6S+ ADFLVKAWSSGDBU InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-2-4-11-5-7-14(32-11)18(29)23-13(19(30)31)6-8-15(26)27/h5,7,9,13H,1-4,6,8H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28) N-({5-[4-(2-Amino-4-Oxo-4,7-Dihydro-1h-Pyrrolo[2,3-D]pyrimidin-6-Yl)butyl]thiophen-2-Yl}carbonyl)-L-Glutamic Acid C1=C(SC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCCCC2=CC3=C(N2)N=C(NC3=O)N 1.000 135567028;136330212 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(135567028 136330212);PUBMED:(null) 16777282 462.143 279 4.650 731121483354411827 731117616298331618 1773 +1 1 0.303 0.303 -55.920 1.000 0.997 58.398 C33H40O19 [M + H]+ C33H41O19+ VSBVKAXEWZFVPV InChI=1S/C33H40O19/c1-10-21(38)25(42)28(45)32(47-10)52-31-27(44)23(40)17(8-34)49-30(31)20-16(50-33-29(46)26(43)22(39)18(9-35)51-33)7-15-19(24(20)41)13(37)6-14(48-15)11-2-4-12(36)5-3-11/h2-7,10,17-18,21-23,25-36,38-46H,8-9H2,1H3 Isovitexin 7-O-Glucoside-2''-O-Rhamnoside CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)CO)O)O)O)O)O -2.700 163106345;163106346;101644264;25202368;129320337;44257756;44257770 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0426306);METACYC:(CPD-10348);PLANTCYC:(CPD-10348);LIPIDMAPS:(LMPK12110300 LMPK12110314);SUPERNATURAL:(SN0398601);PUBCHEM:(163106345 163106346 101644264 25202368 129320337 44257756 44257770);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(VSBVKAXEWZFVPV-UHFFFAOYSA-N) 2201094162 741.224 279 4.655 731121522592125847 731117616344468966 1774 +1 1 0.690 0.820 -11.914 1.000 1.000 124.850 C21H20O11 [M + H]+ C21H21O11+ PLAPMLGJVGLZOV InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2 Lutexin C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O -0.200 38348067;5281675;5320307;5382105;154497137;134758340;23757180;162951153;162951154;162951155;162951156;155111864;92244163;92244164;92244165;92244166;25202593;90658326;26183518;12004585;12313763;133554336;133602824;122173253;11968814;44257907;44257946 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030614);BloodExposome:(5281675 5382105);LIPIDMAPS:(LMPK12110470 LMPK12110509);SUPERNATURAL:(SN0288277);MESH:(5281675 5382105 44257907);FooDB:(FDB002510);PUBCHEM:(38348067 5281675 5320307 5382105 154497137 134758340 23757180 162951153 162951154 162951155 162951156 155111864 92244163 92244164 92244165 92244166 25202593 90658326 26183518 12004585 12313763 133554336 133602824 122173253 11968814 44257907 44257946);GNPS:(CCMSLIB00000848950 CCMSLIB00000845222 CCMSLIB00000081771 CCMSLIB00000845224 CCMSLIB00000081770);COCONUT:(CNP0221949);NORMAN:(NS00014643 NS00096989);METACYC:(CPD-15083);PLANTCYC:(CPD-15083);CHEBI:(7781 139456);KEGG:(C10114);DSSTox:(DTXSID201137575 DTXSID60182790);LOTUS:(Q104194955 Q105210787 Q105210789 Q105210786 Q421676 Q105210785);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(PLAPMLGJVGLZOV-UHFFFAOYSA-N) 140449814910 449.108 279 4.656 731121489431958345 731117616428355054 1776 +1 1 0.407 0.407 -108.138 1.000 1.000 107.305 C9H15NO5 [M + H]+ C9H16NO5+ SIFNSLGNFBCYLA InChI=1S/C9H15NO5/c1-4(5(2)8(12)13)7(9(14)15)10-6(3)11/h4-5,7H,1-3H3,(H,10,11)(H,12,13)(H,14,15) 2-Acetamido-3,4-dimethylpentanedioic acid CC(C(C)C(=O)O)C(C(=O)O)NC(=O)C 0.000 118579914 PUBCHEM:(118579914) 2 218.103 279 4.658 731121551130170453 731117616470298098 1777 +1 1 0.395 0.395 -76.778 1.000 1.000 95.907 C13H10O5 [M + H]+ C13H11O5+ XZOCDLOXWXJAQX InChI=1S/C13H10O5/c1-15-10-6-17-9-5-8-7(3-4-11(14)18-8)13(16-2)12(9)10/h3-6H,1-2H3 3,4-Dimethoxyfuro[3,2-g]chromen-7-one COC1=COC2=C1C(=C3C=CC(=O)OC3=C2)OC 2.300 11521621 PUBCHEM:(11521621) 2 247.060 279 4.658 731121495354315626 731117616508046838 1778 +1 3 0.194 0.324 -132.820 0.022 0.333 127.751 C21H20O12 [M - H2O + H]+ C21H19O11+ IDPMRJRWHIXCDU InChI=1S/C21H20O12/c22-5-11-14(26)17(29)19(31)21(33-11)12-9(25)4-10-13(15(12)27)16(28)18(30)20(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2 6-C-Glucosylquercetin C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O -0.300 21676320;58253133;162966215;56670810;133556422;44223588;44259090 COCONUT:(CNP0237573);CHEBI:(192866);LIPIDMAPS:(LMPK12112040);SUPERNATURAL:(SN0142771);PUBCHEM:(21676320 58253133 162966215 56670810 133556422 44223588 44259090);LOTUS:(Q105111450 Q105111451);PUBMED:(null);KNAPSACK:(IDPMRJRWHIXCDU-UHFFFAOYSA-N) 2419064946 447.093 280 4.660 731121594159535394 731117616545795578 1779 +1 1 0.038 0.038 -628.774 0.966 0.968 52.140 C25H28FN9O8 [M + H]+ C25H29FN9O8+ IOSNMHVIOAOZTL InChI=1S/C25H28FN9O8/c1-35(10-12-9-29-20-18(30-12)19(27)33-25(28)34-20)13-4-2-11(3-5-13)21(38)32-16(24(42)43)8-14(26)22(39)31-15(23(40)41)6-7-17(36)37/h2-5,9,14-16H,6-8,10H2,1H3,(H,31,39)(H,32,38)(H,36,37)(H,40,41)(H,42,43)(H4,27,28,29,33,34) 2-[[4-[[4-[(2,4-Diaminopteridin-6-ylMethyl-Methylamino]Benzoyl]Amino]-2-Fluoro-5-Hydroxy-5-Oxopentanoyl]Amino]Pentanedioic Acid CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CC(C(=O)NC(CCC(=O)O)C(=O)O)F)C(=O)O -0.669 188392 MESH:(188392);PUBCHEM:(188392);DSSTox:(DTXSID40924913);PUBMED 137438953542 602.209 280 4.661 731121530326422445 731117616583544318 1780 +1 1 0.215 0.215 -204.707 1.000 0.317 26.734 C14H22N6O6 [M + H]+ C14H23N6O6+ JHLZAYYEQSRECN InChI=1S/C14H22N6O6/c1-19(2)25-4-3-24-10-9(22)7(5-21)26-13(10)20-6-16-8-11(20)17-14(15)18-12(8)23/h6-7,9-10,13,21-22H,3-5H2,1-2H3,(H3,15,17,18,23) 2-amino-9-[(2R,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one CN(C)OCCOC1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)CO)O -2.091 136045548;136336151 PUBCHEM:(136045548 136336151) 2 371.168 280 4.661 731121532490683366 731117616625487362 1781 +1 1 0.073 0.073 -320.001 0.996 0.469 40.473 C18H35NO8 [M + H]+ C18H36NO8+ ULFDDCMLZXCULT InChI=1S/C18H35NO8/c1-3-4-5-6-7-24-18-17(14(19)16(23)12(9-20)26-18)27-13-8-11(21)15(22)10(2)25-13/h10-18,20-23H,3-9,19H2,1-2H3 (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-2-hexoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-methyloxane-3,4-diol CCCCCCOC1C(C(C(C(O1)CO)O)N)OC2CC(C(C(O2)C)O)O -0.100 23722945 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23722945) 16777218 394.244 280 4.661 731121540988343324 731117616667430406 1782 +1 2 0.055 0.055 -261.973 0.132 0.148 82.206 C11H15N7O5 [M + H]+ C11H16N7O5+ MYXKGEMNTGKSIC InChI=1S/C11H15N7O5/c1-3-4-11(7(19)13-10(21)14-8(11)20)5-6(2)15-16-9(12)17-18(22)23/h3H,1,4-5H2,2H3,(H3,12,16,17)(H2,13,14,19,20,21) 1-nitro-2-[(E)-1-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propan-2-ylideneamino]guanidine CC(=NN=C(N)N[N+](=O)[O-])CC1(C(=O)NC(=O)NC1=O)CC=C -0.900 9578659;163187384;129626834 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(9578659 163187384 129626834) 67108866 326.121 280 4.662 731121563725665401 731117616709373450 1783 +1 1 0.520 0.639 -35.018 0.999 0.500 133.709 C21H20O12 [M + H]+ C21H21O12+ OVSQVDMCBVZWGM InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 Hyperin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 0.400 51521831;51538333;67964649;94005022;5280804;5281643;5318390;5318574;5320845;5378597;51402807;134508329;22524459;69916445;102386402;162911731;162911732;162911733;162911734;162911735;162911736;162911737;6455156;5742688;89718967;140870744;92218159;25079947;25203368;45933929;60093724;148842048;90657624;71718904;93090065;132033982;24211968;68318041;153305279;59557448;10813969;130304727;46781931;93531727;12304321;12304322;12304323;12304324;12304327;12304328;12304330;12304331;11557027;133568467;11751616;11968606;44259091;44259136;73897337;57497930;68866016 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030775 HMDB0037362 HMDB0247252 HMDB0302881);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(44259136 11557027 11751616 5280804 5281643 90657624 25203368);LIPIDMAPS:(LMPK12112041 LMPK12112086 LMPK12112170);SUPERNATURAL:(SN0276481);MESH:(5280804 5281643 5378597 10813969 12304323 25203368 45933929 90657624);FooDB:(FDB002711 FDB006655 FDB016407 FDB021640);PUBCHEM:(51521831 51538333 67964649 94005022 5280804 5281643 5318390 5318574 5320845 5378597 51402807 134508329 22524459 69916445 102386402 162911731 162911732 162911733 162911734 162911735 162911736 162911737 6455156 5742688 89718967 140870744 92218159 25079947 25203368 45933929 60093724 148842048 90657624 71718904 93090065 132033982 24211968 68318041 153305279 59557448 10813969 130304727 46781931 93531727 12304321 12304322 12304323 12304324 12304327 12304328 12304330 12304331 11557027 133568467 11751616 11968606 44259091 44259136 73897337 57497930 68866016);GNPS:(CCMSLIB00000077231 CCMSLIB00000845303);COCONUT:(CNP0180599);NORMAN:(NS00003276 NS00069794 NS00079301);METACYC:(CPD-13509 CPD1F-437);PLANTCYC:(CPD-13509 CPD1F-437);CHEBI:(68352 67486 144437);KEGG:(C10073 C05623);DSSTox:(DTXSID3041110 DTXSID501028789 DTXSID60859399);LOTUS:(Q105201249 Q114780256 Q105201138 Q63398496 Q105201322 Q115949781 Q104193829 Q115949690 Q5242815 Q11644422 Q6086296 Q114780208 Q105201243 Q110183526 Q105201246 Q105201326 Q105201242 Q105201320 Q105201241 Q105201331 Q105201266);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(OVSQVDMCBVZWGM-UHFFFAOYSA-N) 140651141502 465.103 280 4.664 731121653152421332 731117616751316494 1784 +1 1 0.044 0.120 -430.478 1.000 0.979 44.320 C25H31NO11 [M + H]+ C25H32NO11+ FWQZWKQALMIFIJ InChI=1S/C25H31NO11/c1-4-15-16(8-7-14-6-5-9-26(10-14)13(2)22(31)32)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4-10,12-13,15-16,18-21,24-25,27-30H,1,11H2,2-3H3/p+1 (2S)-2-[3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]propanoate CC(C(=O)O)[N+]1=CC=CC(=C1)C=CC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C 0.400 102131262;76335389;76335390;73603958;73603959 TeroMol:(TKC020846);SUPERNATURAL:(SN0097521);PUBCHEM:(102131262 76335389 76335390 73603958 73603959);PUBMED:(null) 9437250 522.198 280 4.664 731121565822817412 731117616789065234 1785 +1 1 0.847 0.901 -15.943 1.000 1.000 70.261 C26H28O16 [M + H]+ C26H29O16+ YNMFDPCLPIMRFD InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O -1.700 155625485;163004841;163004842;163004843;163004844;163004845;163004846;163004847;163004848;163195618;5315208;5484066;22524612;101630467;102316879;96327579;129354321;129354322;129448122;129448123;129448124;129448125;44584495;13887800;44119900;44259093;44259139;44259141 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040488);LIPIDMAPS:(LMPK12112043 LMPK12112089 LMPK12112091);SUPERNATURAL:(SN0455227);MESH:(5484066);FooDB:(FDB020248);PUBCHEM:(155625485 163004841 163004842 163004843 163004844 163004845 163004846 163004847 163004848 163195618 5315208 5484066 22524612 101630467 102316879 96327579 129354321 129354322 129448122 129448123 129448124 129448125 44584495 13887800 44119900 44259093 44259139 44259141);COCONUT:(CNP0279091);NORMAN:(NS00051351 NS00097669);CHEBI:(173305 139468 191132);DSSTox:(DTXSID801108980 DTXSID90945976);LOTUS:(Q105350999 Q105350997 Q115785050 Q105350995 Q105351000 Q63396313 Q105351001);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YNMFDPCLPIMRFD-UHFFFAOYSA-N) 140445483134 597.146 280 4.664 731121567802528935 731117616826813974 1786 +1 1 0.824 0.873 -8.577 1.000 1.000 72.057 C15H10O7 [M + H]+ C15H11O7+ REFJWTPEDVJJIY InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H Quercetin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 1.367 21600688;5280343;101792073;101792074;162641822;156767820;156767821;156767823;88462991;59574960;130367129;46906036;91069955;12305312;49849859;49849860 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0005794);MiMeDB:(MMDBc0031154);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5284452 5280343);LIPIDMAPS:(LMPK12110004);SUPERNATURAL:(SN0322960);HSDB:(117-39-5);MESH:(5280343);FooDB:(FDB011904);PUBCHEM:(21600688 5280343 101792073 101792074 162641822 156767820 156767821 156767823 88462991 59574960 130367129 46906036 91069955 12305312 49849859 49849860);GNPS:(CCMSLIB00000077221 CCMSLIB00004684190 CCMSLIB00000077171);COCONUT:(CNP0103504);NORMAN:(NS00001142);METACYC:(2-METHYL-BUTANOYL-DIHYDROLIPOYL-E2 CPD-520 SMA-0000263 SMA-0000266 SMA-0000631);PLANTCYC:(CPD-520);CHEBI:(16243 57694);KEGG:(C00389);DSSTox:(DTXSID4021218 DTXSID9021219);LOTUS:(Q409478);YMDB:(YMDB01777);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(REFJWTPEDVJJIY-UHFFFAOYSA-N) 141724949374 303.051 280 4.666 731122051942652167 731117616864562714 1787 +1 1 0.141 0.141 -170.403 1.000 1.000 77.297 C30H32O19 [M + Na]+ C30H32NaO19+ PSZBCORWZMVATQ InChI=1S/C30H32O19/c31-8-15-20(37)23(40)25(42)29(47-15)45-12-5-13(33)19-14(6-12)46-27(10-1-3-11(32)4-2-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)9-44-18(36)7-17(34)35/h1-6,15-16,20-21,23-26,29-33,37-38,40-43H,7-9H2,(H,34,35) Kaempferol 3-(6''-Malonylglucoside)-7-Glucoside C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O -1.400 102076691;74978040;162962481;44258878 COCONUT:(CNP0233696);CHEBI:(191809);LIPIDMAPS:(LMPK12111806);SUPERNATURAL:(SN0294386);PUBCHEM:(102076691 74978040 162962481 44258878);LOTUS:(Q110204882);KNAPSACK:(PSZBCORWZMVATQ-UHFFFAOYSA-N) 2419064882 719.143 280 4.669 731121625973331344 731117616902311454 1788 +1 1 0.831 0.878 -15.972 1.000 1.000 39.398 C26H28O16 [M + Na]+ C26H28NaO16+ YNMFDPCLPIMRFD InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O -1.700 155625485;163004841;163004842;163004843;163004844;163004845;163004846;163004847;163004848;163195618;5315208;5484066;22524612;101630467;102316879;96327579;129354321;129354322;129448122;129448123;129448124;129448125;44584495;13887800;44119900;44259093;44259139;44259141 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040488);LIPIDMAPS:(LMPK12112043 LMPK12112089 LMPK12112091);SUPERNATURAL:(SN0455227);MESH:(5484066);FooDB:(FDB020248);PUBCHEM:(155625485 163004841 163004842 163004843 163004844 163004845 163004846 163004847 163004848 163195618 5315208 5484066 22524612 101630467 102316879 96327579 129354321 129354322 129448122 129448123 129448124 129448125 44584495 13887800 44119900 44259093 44259139 44259141);COCONUT:(CNP0279091);NORMAN:(NS00051351 NS00097669);CHEBI:(173305 139468 191132);DSSTox:(DTXSID801108980 DTXSID90945976);LOTUS:(Q105350999 Q105350997 Q115785050 Q105350995 Q105351000 Q63396313 Q105351001);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YNMFDPCLPIMRFD-UHFFFAOYSA-N) 140445483134 619.128 280 4.669 731121619677681029 731117616940060194 1789 +1 1 0.444 0.444 -471.252 0.397 0.509 154.416 C27H39NO13 [M + H]+ C27H40NO13+ OYLMGUJTMYKRKB InChI=1S/C27H39NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,6-7,13-17,19,21-23,26-27,29,32-34H,1,4-5,8-12H2,2H3,(H,30,31)(H,35,36) 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate COC(=O)C1=COC(C(C1C=CC2CC(CN(C2)CCCC(=O)O)C(=O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O -3.000 163028949;163028950;163028951;162901001;162901002;162901003;162901004 COCONUT:(CNP0169055 CNP0307103);PUBCHEM:(163028949 163028950 163028951 162901001 162901002 162901003 162901004) 2097154 586.251 280 4.670 731121638208116135 731117616977808934 1790 +1 1 0.046 0.046 -405.468 1.000 1.000 57.210 C27H37NO16 [M + H]+ C27H38NO16+ JEKOGXYPZLTPCU InChI=1S/C27H37NO16/c29-7-13-17(33)20(36)22(38)26(41-13)43-15-9-40-25(28-6-10(5-16(31)32)11-3-1-2-4-12(11)28)24(19(15)35)44-27-23(39)21(37)18(34)14(8-30)42-27/h1-4,6,13-15,17-27,29-30,33-39H,5,7-9H2,(H,31,32) 2-{1-[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]-1H-indol-3-yl}acetic acid C1C(C(C(C(O1)N2C=C(C3=CC=CC=C32)CC(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O -3.900 75368800;133053352 COCONUT:(CNP0203005);SUPERNATURAL:(SN0163255);PUBCHEM:(75368800 133053352);GNPS:(CCMSLIB00000849903 CCMSLIB00000849901);PUBMED:(null) 3149890 632.220 280 4.671 731121640766641586 731117617015557674 1791 +1 1 0.124 0.124 -120.061 1.000 1.000 242.864 C15H18O5 [M + H]+ C15H19O5+ WFYBOEGIJBIGPA InChI=1S/C15H18O5/c1-7-4-5-10(16)8(2)6-11-12(14(18)13(7)17)9(3)15(19)20-11/h6,10-12,14,16,18H,1,3-5H2,2H3 Eleganolactone B CC1=CC2C(C(C(=O)C(=C)CCC1O)O)C(=C)C(=O)O2 0.500 163020533;85295763;10869605 COCONUT:(CNP0296921);TeroMol:(TKC030874 TKC189483);SUPERNATURAL:(SN0409226);PUBCHEM:(163020533 85295763 10869605);LOTUS:(Q105304253 Q105304254);KNAPSACK:(WFYBOEGIJBIGPA-UHFFFAOYSA-N) 279969810 279.123 280 4.673 731121548470981706 731117617145581102 1792 +1 1 0.048 0.056 -396.481 1.000 1.000 111.051 C17H25NO5 [M + H]+ C17H26NO5+ PNCNFDRSHBFIDM InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,14,20H,2,6,8-10H2,1,3-5H3 3-(Methoxycarbonyl)-4,4-dimethyl-2,6-dioxo-1-(N-(prop-2-en-1-yloxy)butanimidoyl)cyclohexanide CCCC(=NOCC=C)C1=C(C(C(CC1=O)(C)C)C(=O)OC)O 3.200 135494822;135565756;135565759;135571111;135618125;135906008;135906009;5897084;25250812;3695015 NORMAN:(NS00007948);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(81949);PUBCHEM:(135494822 135565756 135565759 135571111 135618125 135906008 135906009 5897084 25250812 3695015);DSSTox:(DTXSID101028199 DTXSID201024445 DTXSID401028198 DTXSID60984478 DTXSID901024446);PUBMED:(null) 137506324578 324.181 280 4.674 731121571610956989 731117617183329842 1793 +1 1 0.188 0.202 -134.140 1.000 1.000 212.159 C15H18O5 [M - H2O + H]+ C15H17O4+ BPDUDXQLWXZOHB InChI=1S/C15H18O5/c1-7-4-10(16)6-8(2)13(17)14(18)12-9(3)15(19)20-11(12)5-7/h5-6,10-12,14,16,18H,3-4H2,1-2H3 4,8-dihydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2,5-dione CC1=CC2C(C(C(=O)C(=CC(C1)O)C)O)C(=C)C(=O)O2 0.400 162884437;131752027 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0150700);HMDB:(HMDB0036662);TeroMol:(TKC043266);CHEBI:(168308);SUPERNATURAL:(SN0031631);FooDB:(FDB015589);PUBCHEM:(162884437 131752027);PUBCHEMANNOTATIONDRUG:(null) 598736938 261.112 280 4.674 731121642079458761 731117617263021626 1795 +1 2 0.066 0.066 -186.311 0.098 0.499 99.044 C17H22O9 [M - H4O2 + H]+ C17H19O7+ JMMKNBGPSGMRIE InChI=1S/C17H22O9/c1-9(2)14(20)24-13(8-19)12(7-18)17(23,25-15(21)10(3)4)26-16(22)11(5)6/h18-19,23H,1,3,5,7-8H2,2,4,6H3 [(E)-1,4-dihydroxy-3-(hydroxymethyl)-4,4-bis(2-methylprop-2-enoyloxy)but-2-en-2-yl] 2-methylprop-2-enoate CC(=C)C(=O)OC(=C(CO)C(O)(OC(=O)C(=C)C)OC(=O)C(=C)C)CO 0.800 139679197 PUBCHEM:(139679197) 2 335.113 280 4.675 731121655010498020 731117617300770366 1796 +1 1 0.508 0.508 -61.592 1.000 1.000 102.236 C30H32O19 [M + H]+ C30H33O19+ PSZBCORWZMVATQ InChI=1S/C30H32O19/c31-8-15-20(37)23(40)25(42)29(47-15)45-12-5-13(33)19-14(6-12)46-27(10-1-3-11(32)4-2-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)9-44-18(36)7-17(34)35/h1-6,15-16,20-21,23-26,29-33,37-38,40-43H,7-9H2,(H,34,35) Kaempferol 3-(6''-Malonylglucoside)-7-Glucoside C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O -1.400 102076691;74978040;162962481;44258878 COCONUT:(CNP0233696);CHEBI:(191809);LIPIDMAPS:(LMPK12111806);SUPERNATURAL:(SN0294386);PUBCHEM:(102076691 74978040 162962481 44258878);LOTUS:(Q110204882);KNAPSACK:(PSZBCORWZMVATQ-UHFFFAOYSA-N) 2419064882 697.161 281 4.675 731121569257952434 731117617342713410 1797 +1 2 0.099 0.138 -218.907 0.208 0.497 84.198 C17H22O9 [M + H3N + H]+ C17H26NO9+ OYTCTPHTVUEGCL InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3 Sinapaldehyde Glucoside COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CC=O -0.161 154790323;86326346;74413484;163191281;126970157;25201393;25244544;25791064;133561703;132587021 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0294781);METACYC:(CPD-79);PLANTCYC:(CPD-79);CHEBI:(142126);SUPERNATURAL:(SN0278719);PUBCHEM:(154790323 86326346 74413484 163191281 126970157 25201393 25244544 25791064 133561703 132587021);DSSTox:(DTXSID701169886);LOTUS:(Q74418022 Q104194042 Q105203534);GNPS:(CCMSLIB00000855669);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137761003618 388.161 281 4.678 731121665907299872 731117617380462150 1798 +1 1 0.196 0.196 -122.031 1.000 0.998 49.394 C22H38O12 [M + Na]+ C22H38NaO12+ LTZJUQWTMQRZCQ InChI=1S/C22H38O12/c1-11(6-7-31-21-19(29)17(27)15(25)13(8-23)33-21)4-3-5-12(2)10-32-22-20(30)18(28)16(26)14(9-24)34-22/h5-6,13-30H,3-4,7-10H2,1-2H3 2-[(2,6-dimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-2,6-dien-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)COC2C(C(C(C(O2)CO)O)O)O -1.500 21630837;73814999 COCONUT:(CNP0183060);TeroMol:(TKC019279 TKC172329);SUPERNATURAL:(SN0215371);PUBCHEM:(21630837 73814999);LOTUS:(Q105157289) 279969794 517.226 281 4.678 731121602514589022 731117617455959630 1800 +1 1 0.024 0.024 -543.581 1.000 0.499 97.271 C23H37N5O8 [M + H]+ C23H38N5O8+ AFIFGXMKBUPWJO InChI=1S/C23H37N5O8/c1-16-17(2)22(35-18(3)29)23(31-5)36-20(16)14-28-13-19(26-27-28)15-34-11-10-33-9-8-32-7-6-25-21(30)12-24-4/h13,16-17,20,22-23H,6-12,14-15H2,1-3,5H3,(H,25,30) [6-[[4-[2-[2-[2-[(2-Isocyanoacetyl)amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-2-methoxy-4,5-dimethyloxan-3-yl] acetate CC1C(C(C(OC1CN2C=C(N=N2)COCCOCCOCCNC(=O)C[N+]#[C-])OC)OC(=O)C)C -0.500 146932658 PUBCHEM:(146932658) 2 512.271 281 4.678 731121685163349616 731117617418210890 1799 +1 3 0.091 0.091 -320.311 0.010 0.010 31.803 C18H35NO10 [M + H]+ C18H36NO10+ YLXQQXHBWWYWAK InChI=1S/C18H35NO10/c19-6-4-2-1-3-5-9-12(22)15(25)17(11(8-21)27-9)29-18-16(26)14(24)13(23)10(7-20)28-18/h9-18,20-26H,1-8,19H2 6-(beta-d-Lactosyl)-n-hexylamine C(CCCN)CCC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -3.100 129845721 MESH:(129845721);PUBCHEM:(129845721);PUBMED:(null) 70 426.234 281 4.679 731121566565209246 731117617497902674 1801 +1 1 -Infinity -Infinity -475.691 1.000 1.000 135.087 C15H23Cl2N3O6 [M + Na]+ C15H23Cl2N3NaO6+ CSUCOOVIFGNVNZ InChI=1S/C15H23Cl2N3O6/c1-7(2)13(20-11(22)5-10(16)17)15(26)18-8(3)14(25)19-9(6-21)4-12(23)24/h6-10,13H,4-5H2,1-3H3,(H,18,26)(H,19,25)(H,20,22)(H,23,24) (S)-3-{(S)-2-[(S)-2-(3,3-Dichloro-propionylamino)-3-methyl-butyrylamino]-propionylamino}-4-oxo-butyric acid CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C=O)NC(=O)CC(Cl)Cl 0.300 44315706 PUBCHEM:(44315706) 2 434.088 281 4.679 731123222820366474 731117617535651414 1802 +1 2 0.835 0.835 -113.964 0.069 0.333 165.681 C30H32O20 [M - H2O + H]+ C30H31O19+ ZLQYEKDHCDLAGO InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36) Quercetin 3-(6''-Malonylglucoside)-7-Glucoside C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)O -1.700 163062129;101712275;74978238;44259308 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0351999);HMDB:(HMDB0029270);CHEBI:(141132);LIPIDMAPS:(LMPK12112264);SUPERNATURAL:(SN0473760);FooDB:(FDB000189);PUBCHEM:(163062129 101712275 74978238 44259308);DSSTox:(DTXSID501102371);LOTUS:(Q105379105 Q105379103);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(ZLQYEKDHCDLAGO-UHFFFAOYSA-N) 140445220922 695.146 281 4.680 731122575660227747 731117617577594458 1803 +1 1 0.522 0.522 -110.165 0.988 0.500 177.163 C30H32O20 [M + H]+ C30H33O20+ ZLQYEKDHCDLAGO InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36) Quercetin 3-(6''-Malonylglucoside)-7-Glucoside C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)O -1.700 163062129;101712275;74978238;44259308 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0351999);HMDB:(HMDB0029270);CHEBI:(141132);LIPIDMAPS:(LMPK12112264);SUPERNATURAL:(SN0473760);FooDB:(FDB000189);PUBCHEM:(163062129 101712275 74978238 44259308);DSSTox:(DTXSID501102371);LOTUS:(Q105379105 Q105379103);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(ZLQYEKDHCDLAGO-UHFFFAOYSA-N) 140445220922 713.156 281 4.682 731121922674202725 731117617619537502 1804 +1 1 0.529 0.529 -110.882 0.995 0.354 93.289 C16H31NO10 [M + H]+ C16H32NO10+ WRSQLTMVTJGSNT InChI=1S/C16H31NO10/c1-16(2,3)27-14-8(17)13(10(21)7(5-19)24-14)26-15-12(23)11(22)9(20)6(4-18)25-15/h6-15,18-23H,4-5,17H2,1-3H3 (2R,4S)-2-[(4R,6S)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(C)(C)OC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)N -2.900 59064854;145851039 PUBCHEM:(59064854 145851039) 2 398.203 281 4.682 731121606763418997 731117617699229282 1805 +1 1 0.065 0.065 -150.859 1.000 0.987 90.249 C16H28O10 [M - H2O + H]+ C16H27O9+ UEJRJWDCFDAXKG InChI=1S/C16H28O10/c1-2-3-4-5-23-16-14(22)12(20)11(19)9(26-16)7-25-15-13(21)10(18)8(17)6-24-15/h3-4,8-22H,2,5-7H2,1H3 2-(pent-2-en-1-yloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol CCC=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O -2.800 162859116;162859117 COCONUT:(CNP0122087);SUPERNATURAL:(SN0368179);PUBCHEM:(162859116 162859117) 3145730 363.165 281 4.682 731123224791689365 731117617736978022 1807 +1 1 0.224 0.224 -105.654 1.000 0.997 108.497 C12H18O9 [M + H]+ C12H19O9+ SRMPUFUIXKOQNR InChI=1S/C12H18O9/c13-5-7(15)11(19-3-1-17-9(3)5)21-12-8(16)6(14)10-4(20-12)2-18-10/h3-16H,1-2H2 Daggp C1C2C(O1)C(C(C(O2)OC3C(C(C4C(O3)CO4)O)O)O)O -3.300 53461969;125473 MESH:(125473);PUBCHEM:(53461969 125473);DSSTox:(DTXSID10927219);PUBMED:(null) 137438953542 307.103 281 4.683 731121579160704223 731117617774726762 1808 +1 1 0.385 0.385 -198.836 1.000 1.000 67.881 C13H14N2O6 [M + H]+ C13H15N2O6+ OGWNIHKOAPJTKW InChI=1S/C13H14N2O6/c16-10(15-9(13(20)21)6-11(17)18)7-14-12(19)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21) C1=CC=C(C=C1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O -0.300 14626421;14626423;45490425 COCONUT:(CNP0460018);SUPERNATURAL:(SN0265088);PUBCHEM:(14626421 14626423 45490425) 3145730 295.093 281 4.683 731121583711524085 731117617816669806 1809 +1 1 0.205 0.205 -164.918 1.000 0.998 48.659 C12H13NO5 [M - H2O + H]+ C12H12NO4+ GQFHIYFXQQEWME InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18) N-Succinyl phenylglycine C1=CC=C(C=C1)C(C(=O)O)NC(=O)CCC(=O)O 0.300 16122511;23644366;448582 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00070310);PUBCHEM:(16122511 23644366 448582);PUBMED:(null) 17039426 234.076 281 4.684 731121924695857282 731117617854418546 1810 +1 1 0.084 0.084 -159.034 1.000 1.000 67.070 C12H13NO5 [M + Na]+ C12H13NNaO5+ JREYAXFCOGQLSQ InChI=1S/C12H13NO5/c1-2-17-11(15)10(14)13-12(16)18-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,16) Ethyl N-Z-oxamidate CCOC(=O)C(=O)NC(=O)OCC1=CC=CC=C1 1.900 3278078 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3278078);DSSTox:(DTXSID10390964) 137506062338 274.069 281 4.684 731121929670301837 731117617900555894 1811 +1 1 0.115 0.115 -133.770 0.999 0.998 49.952 C16H28O10 [M + Na]+ C16H28NaO10+ VZZHEBYDFLQLOV InChI=1S/C16H28O10/c1-4-16(2,3)26-15-13(22)11(20)10(19)8(25-15)6-24-14-12(21)9(18)7(17)5-23-14/h4,7-15,17-22H,1,5-6H2,2-3H3 CC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O -2.028 TeroMol:(TKC018794) 8388608 403.158 281 4.684 731121932031695000 731117617938304634 1812 +1 1 0.317 0.317 -153.914 1.000 1.000 56.617 C12H13NO5 [M + H]+ C12H14NO5+ GQFHIYFXQQEWME InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18) N-Succinyl phenylglycine C1=CC=C(C=C1)C(C(=O)O)NC(=O)CCC(=O)O 0.300 16122511;23644366;448582 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00070310);PUBCHEM:(16122511 23644366 448582);PUBMED:(null) 17039426 252.087 281 4.685 731125000693566688 731117617980247678 1813 +1 1 0.351 0.622 -11.502 1.000 1.000 175.731 C26H28O14 [M + H]+ C26H29O14+ MMDUKUSNQNWVET InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 Shaftoside C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O -2.200 118701405;154828492;21550921;21722005;124871091;124871092;124871093;20841899;159606619;5320110;22524412;162946544;162946545;162946546;162946547;162946548;162946549;162946550;162946551;162946552;162946553;162946554;162946555;162946556;162946557;162946558;162946559;165340638;93472736;93472737;93472738;93472739;131707497;13644669;182689;185958;442619;442658;3550102;133562575;11972480;49794094;44182918;44257663;44257664;44257668;44257698;44257700;138107387;138454316 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033571);BloodExposome:(44257663 182689 3550102 442658);LIPIDMAPS:(LMPK12110207 LMPK12110244 LMPK12110242 LMPK12110212 LMPK12110208);SUPERNATURAL:(SN0229342);MESH:(182689 442658 3550102 44257663);FooDB:(FDB002463 FDB011641 FDB011642 FDB011643);PUBCHEM:(118701405 154828492 21550921 21722005 124871091 124871092 124871093 20841899 159606619 5320110 22524412 162946544 162946545 162946546 162946547 162946548 162946549 162946550 162946551 162946552 162946553 162946554 162946555 162946556 162946557 162946558 162946559 165340638 93472736 93472737 93472738 93472739 131707497 13644669 182689 185958 442619 442658 3550102 133562575 11972480 49794094 44182918 44257663 44257664 44257668 44257698 44257700 138107387 138454316);GNPS:(CCMSLIB00000845234);COCONUT:(CNP0217099);NORMAN:(NS00097542);CHEBI:(9047 142905 139467 7513);KEGG:(C10110 C10181);DSSTox:(DTXSID101116322 DTXSID201318298 DTXSID901317427);LOTUS:(Q104171826 Q105167675 Q105167653 Q115950654 Q104395732 Q27107518 Q105167680 Q105167674 Q104251512 Q105167673 Q105167682 Q104395894 Q27108250);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(MMDUKUSNQNWVET-UHFFFAOYSA-N) 140449681790 565.156 281 4.690 731121712849950543 731117618022190722 1814 +1 1 0.895 0.895 -244.607 0.999 0.996 50.536 C27H37NO12 [M + H]+ C27H38NO12+ XVMREMMWKLEMOB InChI=1S/C27H37NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,11,14,16,18,21-24,26-27,29,31-35H,1,5-10H2,2-3H3 methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4,5,8-tetrahydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate CC(=O)N1CCC2=C(C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)CC(=C(C2)O)O -1.600 24868390 PUBCHEM:(24868390) 2 568.239 282 4.692 731121664380573204 731117618059939462 1815 +1 1 0.239 0.239 -132.676 1.000 1.000 260.020 C15H22O4 [M + H]+ C15H23O4+ SKVBOXXEOMZDMH InChI=1S/C15H22O4/c1-9-6-11-4-5-14(3,18)12(11)15(19,7-9)8-10(2)13(16)17/h7-8,11-12,18-19H,4-6H2,1-3H3,(H,16,17) 3-(3,4-dihydroxy-3,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid CC1=CC(C2C(C1)CCC2(C)O)(C=C(C)C(=O)O)O 0.900 163004426;163004427;163004428;163004429;163004430;101893976;101893977 COCONUT:(CNP0278579);TeroMol:(TKC131550 TKC186798 TKC027793);SUPERNATURAL:(SN0348278);PUBCHEM:(163004426 163004427 163004428 163004429 163004430 101893976 101893977) 11534338 267.159 282 4.693 731121594557994290 731117618097688202 1816 +1 1 0.082 0.082 -798.772 1.000 0.990 48.777 C32H43NO13 [M + H]+ C32H44NO13+ YPKBBBBOZPXYRG InChI=1S/C32H43NO13/c1-2-42-30(40)16-9-15-10-17-19(12-33-29(17)39)20-14-44-26-23(20)22(15)18(11-16)25(27(26)43-8-4-3-6-34)46-31-32(41,5-7-35)28(38)24(37)21(13-36)45-31/h14-17,19,21,24,28,31,34-38,41H,2-13H2,1H3,(H,33,39) ethyl 12-(4-hydroxybutoxy)-4-oxo-13-{[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxa-5-azapentacyclo[9.6.2.0³,⁷.0⁸,¹⁹.0¹⁴,¹⁸]nonadeca-8,11,13,18-tetraene-16-carboxylate CCOC(=O)C1CC2CC3C(CNC3=O)C4=COC5=C4C2=C(C1)C(=C5OCCCCO)OC6C(C(C(C(O6)CO)O)O)(CCO)O 0.100 162894588;162894589;162894590 COCONUT:(CNP0161899);SUPERNATURAL:(SN0456729);PUBCHEM:(162894588 162894589 162894590) 3145730 650.282 282 4.697 731121669900277305 731117618139631246 1817 +1 1 0.035 0.035 -449.697 1.000 0.998 55.322 C21H41N5O7 [M + H]+ C21H42N5O7+ CIDUJQMULVCIBT InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3 2-[(4-amino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl)oxy]-5-methyl-4-(methylamino)oxane-3,5-diol CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N -4.200 95372131;124761984;124761985;124761986;124761987;124761988;124761989;124939004;124939005;51546391;6604416;16394581;51340719;112547090;95796311;95796312;95796313;96367444;162882618;162882619;136205560;97354629;94865138;94865139;94865140;94865141;92132517;98656508;10480069;129009863;122581194;90658113;131632438;131664948;132062458;13958226;45006128;98047976;4460;41859;441306;93961649;93961650;93961651;122130806 PUBCHEMANNOTATIONBIO;PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(13958226 441306);SUPERNATURAL:(SN0046367);HSDB:(56391-56-1);MESH:(441306);PUBCHEM:(95372131 124761984 124761985 124761986 124761987 124761988 124761989 124939004 124939005 51546391 6604416 16394581 51340719 112547090 95796311 95796312 95796313 96367444 162882618 162882619 136205560 97354629 94865138 94865139 94865140 94865141 92132517 98656508 10480069 129009863 122581194 90658113 131632438 131664948 132062458 13958226 45006128 98047976 4460 41859 441306 93961649 93961650 93961651 122130806);COCONUT:(CNP0148603);NORMAN:(NS00004708);METACYC:(CPD-15232);KEGG:(C07657);DSSTox:(DTXSID1048542);PUBCHEMANNOTATIONDRUG;PUBMED 137563999046 476.307 282 4.698 731121600287413587 731117618177379986 1818 +1 1 0.354 0.354 -171.527 1.000 1.000 191.536 C33H38O19 [M + H]+ C33H39O19+ PZZQBFPNMPUQLY InChI=1S/C33H38O19/c1-33(47,8-20(39)40)9-21(41)48-11-19-25(43)26(44)28(46)32(51-19)52-31-27(45)24(42)18(10-34)50-30(31)23-15(37)6-14(36)22-16(38)7-17(49-29(22)23)12-2-4-13(35)5-3-12/h2-7,18-19,24-28,30-32,34-37,42-47H,8-11H2,1H3,(H,39,40) 5-{[6-({2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O)O -2.400 71665645;78144621 COCONUT:(CNP0116666);SUPERNATURAL:(SN0299703);PUBCHEM:(71665645 78144621) 3145730 739.209 282 4.699 731122195756947869 731117618257071766 1819 +1 1 0.043 0.043 -214.476 1.000 0.014 80.446 C21H33NO12 [M + H]+ C21H34NO12+ IYOPTBOZDPUZJW InChI=1S/C21H33NO12/c1-11(23)27-7-15-16(31-12(2)24)17(32-13(3)25)18(33-14(4)26)19(34-15)28-8-21(22)9-29-20(5,6)30-10-21/h15-19H,7-10,22H2,1-6H3 2,2-Dimethyl-5-amino-1,3-dioxane-5-ylmethyl 2-O,3-O,4-O,6-O-tetraacetyl-beta-D-galactopyranoside CC(=O)OCC1C(C(C(C(O1)OCC2(COC(OC2)(C)C)N)OC(=O)C)OC(=O)C)OC(=O)C -1.200 102598661 PUBCHEM:(102598661) 2 492.208 282 4.700 731121673075365447 731117618299014810 1821 +1 1 0.321 0.611 -36.491 1.000 1.000 70.248 C27H30O15 [M + Na]+ C27H30NaO15+ FYTOTHFWELWOCG InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2 Flavosativaside C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O -1.400 95224198;95224199;95224200;95224201;124903475;124903476;5280641;14427440;101740946;124462722;124462723;162908692;162908693;162908694;162908695;162908696;162908697;162908698;46931103;44257704;44257714 PUBCHEMANNOTATIONBIO:(null);LIPIDMAPS:(LMPK12110248 LMPK12110258);SUPERNATURAL:(SN0099141);PUBCHEM:(95224198 95224199 95224200 95224201 124903475 124903476 5280641 14427440 101740946 124462722 124462723 162908692 162908693 162908694 162908695 162908696 162908697 162908698 46931103 44257704 44257714);GNPS:(CCMSLIB00000848530 CCMSLIB00000847402 CCMSLIB00000847400 CCMSLIB00000847089);COCONUT:(CNP0177349);METACYC:(VITEXIN-2-O-BETA-D-GLUCOSIDE);PLANTCYC:(VITEXIN-2-O-BETA-D-GLUCOSIDE);CHEBI:(57842 16631);KEGG:(C04024);DSSTox:(DTXSID10415065);LOTUS:(Q105004723 Q27102008 Q105004722 Q110184399 Q105004717 Q105004724);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(FYTOTHFWELWOCG-UHFFFAOYSA-N) 139908487474 617.148 282 4.702 731121794479495236 731117618412261030 1824 +1 1 -Infinity -Infinity -156.473 1.000 0.999 43.281 C11H12O14 [M + H]+ C11H13O14+ YWTQOMBWKQKNBP InChI=1S/C11H12O14/c12-2(24-10(22)6(16)4(14)8(18)19)1-3(13)25-11(23)7(17)5(15)9(20)21/h4-7,14-17H,1H2,(H,18,19)(H,20,21) 4-[3-(3-Carboxy-2,3-dihydroxypropanoyl)oxy-3-oxopropanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid C(C(=O)OC(=O)C(C(C(=O)O)O)O)C(=O)OC(=O)C(C(C(=O)O)O)O -3.600 88421195 PUBCHEM:(88421195) 2 369.030 282 4.703 731122060842965266 731117618529701554 1827 +1 1 0.138 0.138 -316.121 0.989 0.984 36.001 C20H27NO11S [M + K]+ C20H27KNO11S+ RPMOMKUYGKLDSQ InChI=1S/C20H27NO11S/c22-5-9-11(24)13(26)15(28)19(30-9)32-17-7-3-1-2-4-8(7)21-18(17)33-20-16(29)14(27)12(25)10(6-23)31-20/h1-4,9-16,19-29H,5-6H2 2-(hydroxymethyl)-6-[(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}-1H-indol-3-yl)oxy]oxane-3,4,5-triol C1=CC=C2C(=C1)C(=C(N2)SC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O -1.400 9848380;59886278;91155197;18731810 COCONUT:(CNP0189440);SUPERNATURAL:(SN0331718);MESH:(9848380);PUBCHEM:(9848380 59886278 91155197 18731810);LOTUS:(Q105242794);PUBMED:(null) 271581254 528.093 282 4.703 731122120796346653 731117618567450294 1828 +1 3 0.401 0.401 -126.299 0.017 0.027 81.430 C17H13NO5S [M + Na]+ C17H13NNaO5S+ YXJCOHJKSFGUHZ InChI=1S/C17H13NO5S/c1-21-17(20)13-7-6-11(23-13)10-22-16(19)9-8-15-18-12-4-2-3-5-14(12)24-15/h2-9H,10H2,1H3 Methyl 5-[3-(1,3-benzothiazol-2-yl)prop-2-enoyloxymethyl]furan-2-carboxylate COC(=O)C1=CC=C(O1)COC(=O)C=CC2=NC3=CC=CC=C3S2 3.500 71953171;8527391 PUBCHEM:(71953171 8527391) 2 366.040 282 4.703 731122268377127452 731117618491952814 1826 +1 1 0.196 0.381 -83.493 1.000 0.999 86.253 C12H20O10 [M + H]+ C12H21O10+ PJZDEFWGKUGLDC InChI=1S/C12H20O10/c13-1-3-5(14)6(15)7(16)12(21-3)22-9-4-2-19-10(9)8(17)11(18)20-4/h3-18H,1-2H2 2-({3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)O)O -3.700 118531233;101221174;129679629;129847547;129850830;137797297;162945036;131879712;130435171;117661819;117661823;117664073;12305276;90180859;54758703;71273713 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0215462);METACYC:(CPD-13431);SUPERNATURAL:(SN0287434);PUBCHEM:(118531233 101221174 129679629 129847547 129850830 137797297 162945036 131879712 130435171 117661819 117661823 117664073 12305276 90180859 54758703 71273713);PUBCHEMANNOTATIONDRUG:(null) 53479426 325.113 282 4.703 731122507364375632 731117618454204074 1825 +1 1 0.026 0.026 -348.778 1.000 1.000 203.837 C24H39N5O12 [M + Na]+ C24H39N5NaO12+ HHJAHTQDBLUDQH InChI=1S/C24H39N5O12/c1-10(2)18(25)22(38)27-12(5-7-15(30)31)20(36)26-13(6-8-16(32)33)21(37)29-19(11(3)4)23(39)28-14(24(40)41)9-17(34)35/h10-14,18-19H,5-9,25H2,1-4H3,(H,26,36)(H,27,38)(H,28,39)(H,29,37)(H,30,31)(H,32,33)(H,34,35)(H,40,41) H-Val-Glu-Glu-Val-Asp-OH CC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O)N -4.000 124222420 PUBCHEMANNOTATIONBIO;PUBCHEM:(124222420) 16777218 612.251 282 4.704 731121637818045851 731117618609393338 1829 +1 1 0.142 0.142 -175.415 0.030 0.524 29.947 C18H29N9O13 [M + K]+ C18H29KN9O13+ MQZBNZOWCNPIKP InChI=1S/C18H29N9O13/c19-25-22-1-4-7(28)8(29)12(33)17(37-4)40-15-6(3-24-27-21)38-18(13(34)10(15)31)39-14-5(2-23-26-20)36-16(35)11(32)9(14)30/h4-18,28-35H,1-3H2 6-Azido-6-deoxycellulose C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CN=[N+]=[N-])CN=[N+]=[N-])O)O)O)N=[N+]=[N-] -2.700 44263834 CHEBI:(53324);MESH:(44263834);PUBCHEM:(44263834);PUBMED 102 618.151 282 4.704 731122765859332571 731117618693279426 1831 +1 1 0.598 0.767 -24.306 1.000 1.000 126.820 C27H30O15 [M + H]+ C27H31O15+ FYTOTHFWELWOCG InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2 Flavosativaside C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O -1.400 95224198;95224199;95224200;95224201;124903475;124903476;5280641;14427440;101740946;124462722;124462723;162908692;162908693;162908694;162908695;162908696;162908697;162908698;46931103;44257704;44257714 PUBCHEMANNOTATIONBIO:(null);LIPIDMAPS:(LMPK12110248 LMPK12110258);SUPERNATURAL:(SN0099141);PUBCHEM:(95224198 95224199 95224200 95224201 124903475 124903476 5280641 14427440 101740946 124462722 124462723 162908692 162908693 162908694 162908695 162908696 162908697 162908698 46931103 44257704 44257714);GNPS:(CCMSLIB00000848530 CCMSLIB00000847402 CCMSLIB00000847400 CCMSLIB00000847089);COCONUT:(CNP0177349);METACYC:(VITEXIN-2-O-BETA-D-GLUCOSIDE);PLANTCYC:(VITEXIN-2-O-BETA-D-GLUCOSIDE);CHEBI:(57842 16631);KEGG:(C04024);DSSTox:(DTXSID10415065);LOTUS:(Q105004723 Q27102008 Q105004722 Q110184399 Q105004717 Q105004724);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(FYTOTHFWELWOCG-UHFFFAOYSA-N) 139908487474 595.167 282 4.704 731121713231632227 731117618735222470 1832 +1 1 0.219 0.552 -39.046 0.999 0.995 63.336 C28H38O13 [M + H3N + H]+ C28H42NO13+ PACBNJFGEWTGCE InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3 3,3',4,4',5,5',9,9'-Octahydroxy-2,7'-Cyclolignan; (7'S,8R,8'R)-Form, 3,3',5,5'-Tetra-Me Ether, 9-O-β-D-Glucopyranoside COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O)CO 0.400 74256819;162985712;162985713;162985714;162985715;98642927;98642928;10438246;71716979;93472806;93472808;93472809;24121292 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0258204);HMDB:(HMDB0041148);CHEBI:(191589);SUPERNATURAL:(SN0279820);FooDB:(FDB021034);PUBCHEM:(74256819 162985712 162985713 162985714 162985715 98642927 98642928 10438246 71716979 93472806 93472808 93472809 24121292);LOTUS:(Q105204362 Q105204357 Q105204360);GNPS:(CCMSLIB00000846911 CCMSLIB00000846292);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858787946 600.266 282 4.705 731121655199241714 731117618793942730 1833 +1 1 0.061 0.073 -361.939 0.997 0.738 55.739 C25H31NO10 [M + H]+ C25H32NO10+ BCYNGTTVQNJTCV InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3 Alangiside COC1=C(C=C2C3CC4C(C(OC=C4C(=O)N3CCC2=C1)OC5C(C(C(C(O5)CO)O)O)O)C=C)O -0.100 163446480;5089480;5460435;162920617;162920618;162920619;442161;443420;44143717 COCONUT:(CNP0190048);CHEBI:(2538 5980);SUPERNATURAL:(SN0022205);KEGG:(C09330 C11815);MESH:(442161);PUBCHEM:(163446480 5089480 5460435 162920617 162920618 162920619 442161 443420 44143717);DSSTox:(DTXSID50331755 DTXSID70332082);LOTUS:(Q104923710 Q104923713 Q104923714 Q27106958 Q104923711);GNPS:(CCMSLIB00000079476);PUBMED:(null);KNAPSACK:(BCYNGTTVQNJTCV-UHFFFAOYSA-N) 137710539126 506.203 282 4.706 731122499386809357 731117618835885774 1834 +1 1 0.689 0.906 -45.768 1.000 1.000 66.416 C20H23NO4 [M]+ C20H24NO4+ ZFLRVRLYWHNAEC InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3 Lauroscholtzine CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC 3.000 6543699;631015;16573 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0152227);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(16573);SUPERNATURAL:(SN0468982);MESH:(16573);PUBCHEM:(6543699 631015 16573);DSSTox:(DTXSID60176073);LOTUS:(Q27251258 Q105374331);PUBMED:(null);KNAPSACK:(ZFLRVRLYWHNAEC-UHFFFAOYSA-N) 137798615126 342.171 282 4.706 731121714015967086 731117618890411730 1835 +1 1 0.062 0.062 -120.937 1.000 1.000 246.549 C14H16O4 [M + H]+ C14H17O4+ UXBCAWHJMZPSBQ InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18) Mycorradicin CC(=CC=CC=C(C)C=CC(=O)O)C=CC(=O)O 3.400 161217451;6444309;197689 COCONUT:(CNP0190192);HMDB:(HMDB0302033);TeroMol:(TKC023696);METACYC:(CPD-21245);CHEBI:(181403);SUPERNATURAL:(SN0382411);KEGG:(C20426);MESH:(6444309);FooDB:(FDB001772);PUBCHEM:(161217451 6444309 197689);DSSTox:(DTXSID301166030);PUBMED:(null);KNAPSACK:(UXBCAWHJMZPSBQ-UHFFFAOYSA-N) 137987361150 249.112 282 4.706 731121662950315529 731117618936549078 1836 +1 1 0.109 0.176 -256.316 0.935 0.975 45.909 C16H24N4O3 [M + Na]+ C16H24N4NaO3+ ZIDDXFYEFIFTNI InChI=1S/C16H24N4O3/c1-17(2)15(21)18(3)16(22)20-11-9-19(10-12-20)13-5-7-14(23-4)8-6-13/h5-8H,9-12H2,1-4H3 1-Piperazinecarboxamide, N-((dimethylamino)carbonyl)-4-(4-methoxyphenyl)-N-methyl- CN(C)C(=O)N(C)C(=O)N1CCN(CC1)C2=CC=C(C=C2)OC 1.100 3066954 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3066954);DSSTox:(DTXSID40230541) 137506062338 343.173 282 4.708 731121686862042751 731117618974297818 1837 +1 1 0.633 0.841 -26.760 1.000 1.000 76.542 C27H30O16 [M + H]+ C27H31O16+ LKZDFKLGDGSGEO InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 Panasenoside C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O -0.900 154831923;124899888;124899889;124899890;124899891;162476552;9986191;5282155;5488766;135398083;22524567;162974924;162974925;162974926;162974927;162974928;162974929;156620271;25245637;10371538;90658606;90659051;90659052;13647412;44258739;44258802 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037534 HMDB0304398 HMDB0304696);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5282155);LIPIDMAPS:(LMPK12111666 LMPK12111730);SUPERNATURAL:(SN0208371);MESH:(5282155 5488766 44258802);FooDB:(FDB016616 FDB016668 FDB030950 FDB097304);PUBCHEM:(154831923 124899888 124899889 124899890 124899891 162476552 9986191 5282155 5488766 135398083 22524567 162974924 162974925 162974926 162974927 162974928 162974929 156620271 25245637 10371538 90658606 90659051 90659052 13647412 44258739 44258802);GNPS:(CCMSLIB00000079957 CCMSLIB00000848127 CCMSLIB00000848126);COCONUT:(CNP0246678);METACYC:(CPD-15105 CPD-8067);PLANTCYC:(CPD-8067 CPD-15105);CHEBI:(31743 139414 80528);KEGG:(C12634 C16490);DSSTox:(DTXSID201317852 DTXSID20941769 DTXSID50165012);LOTUS:(Q105153362 Q27149572 Q83034130 Q27114674 Q105153357);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LKZDFKLGDGSGEO-UHFFFAOYSA-N) 140516661630 611.162 283 4.710 731121689869358741 731117619012046558 1838 +1 3 0.053 0.053 -402.575 0.095 0.183 31.121 C21H34N4O4S [M + H]+ C21H35N4O4S+ BTZCSXIUAFVRTE InChI=1S/C21H34N4O4S/c1-14-13-30-21(25(14)2)24-23-20(28)18(26)17(15-9-11-29-12-10-15)22-19(27)16-7-5-3-4-6-8-16/h14-17H,3-13H2,1-2H3,(H,22,27)(H,23,28) N-[(1S)-3-[(2Z)-2-[(4S)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide CC1CSC(=NNC(=O)C(=O)C(C2CCOCC2)NC(=O)C3CCCCCC3)N1C 3.100 87150152;66784303;66784304;66784621;66784622;66785214;66785217;66785514;66785515;69032022;69032029;73007416;11561222;11582982;11690698;11697868;57979301;68719553;68719555 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(11582982);MESH:(11582982);PUBCHEM:(87150152 66784303 66784304 66784621 66784622 66785214 66785217 66785514 66785515 69032022 69032029 73007416 11561222 11582982 11690698 11697868 57979301 68719553 68719555);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 54526022 439.238 283 4.710 731121667568244270 731117619053989602 1839 +1 1 0.180 0.230 -249.056 0.999 0.865 28.597 C20H21NO4 [M + H]+ C20H22NO4+ WSVWKHTVFGTTKJ InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3 Nantenine CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OC)OC 3.200 160337301;821345;181743;197001 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0165224);NORMAN:(NS00094771);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(68992);SUPERNATURAL:(SN0419101);KEGG:(C19985);MESH:(197001);PUBCHEM:(160337301 821345 181743 197001);DSSTox:(DTXSID00962816 DTXSID70180343);LOTUS:(Q13566119);PUBMED:(null);KNAPSACK:(WSVWKHTVFGTTKJ-UHFFFAOYSA-N) 137794683254 340.155 283 4.711 731121692050396832 731117619091738342 1840 +1 2 0.081 0.081 -387.388 0.152 0.400 30.632 C18H20N4O3 [M + H]+ C18H21N4O3+ ZSDKUNSLNDGNEM InChI=1S/C18H20N4O3/c1-22(2)15-8-4-13(5-9-15)12-19-21-18(24)17(23)20-14-6-10-16(25-3)11-7-14/h4-12H,1-3H3,(H,20,23)(H,21,24) 2-(2-(4-(Dimethylamino)benzylidene)hydrazino)-N-(4-methoxyphenyl)-2-oxoacetamide CN(C)C1=CC=C(C=C1)C=NNC(=O)C(=O)NC2=CC=C(C=C2)OC 2.500 51060507;75609878;92215787 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(51060507 75609878 92215787) 67108866 341.161 283 4.711 731121675436758608 731117619129487082 1841 +1 1 0.761 0.874 -54.820 0.999 0.948 17.458 C14H18O8 [M + Na]+ C14H18NaO8+ YHJWCNZGHBFVTB InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-3-1-7(2-4-8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17) 2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)acetic acid C1=CC(=CC=C1CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O -0.725 163044484;129848340;134833707;134834020;14352567;14352568;102048590 COCONUT:(CNP0326303);SUPERNATURAL:(SN0450456);PUBCHEM:(163044484 129848340 134833707 134834020 14352567 14352568 102048590);LOTUS:(Q105348438) 271581186 337.090 283 4.711 731121681292007002 731117619167235822 1842 +1 2 0.095 0.095 -265.883 0.347 0.586 21.948 C22H21N3O [M + H]+ C22H22N3O+ BWZAPJVTJXZJHR InChI=1S/C22H21N3O/c1-16-19(24-22(26-16)18-11-7-4-8-12-18)13-14-21-23-20(15-25(21)2)17-9-5-3-6-10-17/h3-12,15H,13-14H2,1-2H3 5-methyl-4-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole CC1=C(N=C(O1)C2=CC=CC=C2)CCC3=NC(=CN3C)C4=CC=CC=C4 4.400 165368446 PUBCHEMANNOTATIONBIO;PUBCHEM:(165368446) 16777218 344.176 283 4.712 731121693006698174 731117619209178866 1843 +1 1 0.819 0.881 -48.626 0.996 0.891 32.222 C21H30O12 [M + Na]+ C21H30NaO12+ SFQLDKSMEHBZRN InChI=1S/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2 2-(hydroxymethyl)-6-[5-(prop-2-en-1-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]oxane-3,4,5-triol C=CCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.300 74105561;163037773;23757231;102416560 COCONUT:(CNP0317912);NORMAN:(NS00097642);CHEBI:(182372);SUPERNATURAL:(SN0344203);PUBCHEM:(74105561 163037773 23757231 102416560);LOTUS:(Q105251957);GNPS:(CCMSLIB00000849343 CCMSLIB00000855171 CCMSLIB00000855169);PUBMED:(null) 271847522 497.163 283 4.714 731121683024254565 731117619242733302 1844 +1 1 0.020 0.020 -421.933 1.000 1.000 88.417 C20H23NO6 [M + H]+ C20H24NO6+ HSQYBMSPLYALCD InChI=1S/C20H23NO6/c1-23-17-8-13(9-18(24-2)20(17)25-3)5-7-19(22)21-11-14-4-6-15-16(10-14)27-12-26-15/h4,6,8-10H,5,7,11-12H2,1-3H3,(H,21,22) N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide COC1=CC(=CC(=C1OC)OC)CCC(=O)NCC2=CC3=C(C=C2)OCO3 2.700 2597144 SUPERNATURAL:(SN0134371);PUBCHEM:(2597144);PUBMED:(null) 1048642 374.161 283 4.716 731121688090973834 731117619284676346 1845 +1 2 0.072 0.072 -149.721 0.041 0.333 78.830 C19H34O11 [M - H2O + H]+ C19H33O10+ BBUKPWNPDDHXDR InChI=1S/C19H34O11/c20-6-10-12(22)13(23)15(25)19(28-10)30-17-11(7-21)29-18(16(26)14(17)24)27-8-9-4-2-1-3-5-9/h9-26H,1-8H2 (4S,6R)-2-[(2R,4R,5R,6R)-6-(cyclohexylmethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol C1CCC(CC1)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O -1.800 58958915;58958916;58958923;5072033;126731026;126735868;10071819;59722279;90373337 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(58958915 58958916 58958923 5072033 126731026 126735868 10071819 59722279 90373337);DSSTox:(DTXSID70435168) 137455730690 421.207 283 4.717 731121702661986005 731117619322425086 1846 +1 1 -Infinity -Infinity -229.001 0.996 0.997 50.987 C27H35NO17 [M + H]+ C27H36NO17+ ZIPUYVBIPAVQCN InChI=1S/C27H35NO17/c1-11(29)36-9-19-23(24(40-15(5)33)21(38-13(3)31)18(8-28)43-19)45-27-26(42-17(7)35)25(41-16(6)34)22(39-14(4)32)20(44-27)10-37-12(2)30/h18-27H,9-10H2,1-7H3 4-O-(2-O,3-O,4-O,6-O-Tetraacetyl-beta-D-galactopyranosyl)-2-O,3-O,6-O-triacetyl-beta-D-glucopyranosyl cyanide CC(=O)OCC1C(C(C(C(O1)C#N)OC(=O)C)OC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C -0.900 101149900;101149901 PUBCHEM:(101149900 101149901) 2 646.199 283 4.717 731121696316004041 731117619360173826 1847 +1 1 0.423 0.423 -144.856 1.000 0.500 91.428 C19H34O11 [M + H]+ C19H35O11+ UMIHGTBBYLRDPW InChI=1S/C19H34O11/c1-10(20)5-4-6-11(2)29-18-17(26)16(25)15(24)12(30-18)9-28-14(23)8-19(3,27)7-13(21)22/h10-12,15-18,20,24-27H,4-9H2,1-3H3,(H,21,22) 3-Hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(6-hydroxyheptan-2-yloxy)oxan-2-yl]methoxy]pentanoic acid CC(CCCC(C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O -1.800 117619908 PUBCHEM:(117619908) 2 439.218 283 4.717 731121692369163947 731117619397922566 1848 +1 1 0.326 0.326 -211.136 1.000 0.998 108.494 C19H31NO10 [M + H]+ C19H32NO10+ GPEJELUDKHFAIJ InChI=1S/C19H31NO10/c21-8-13-16(26)17(27)18(28)19(30-13)29-9-12(23)15(25)14(24)11(22)7-20-6-10-4-2-1-3-5-10/h1-5,11-28H,6-9H2 1-(benzylamino)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-2,3,4,5-tetrol C1=CC=C(C=C1)CNCC(C(C(C(COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O -3.500 53850145;53850146;57112614 PUBCHEM:(53850145 53850146 57112614) 2 434.203 283 4.718 731121704243238635 731117619439865610 1849 +1 1 0.455 0.455 -147.823 1.000 0.968 28.950 C21H38O9 [M + Na]+ C21H38NaO9+ AXBUFJCSFBHIIY InChI=1S/C21H38O9/c1-6-21(5,28)10-13(9-12(2)7-8-15(23)20(3,4)27)29-19-18(26)17(25)16(24)14(11-22)30-19/h6,9,13-19,22-28H,1,7-8,10-11H2,2-5H3 2-(hydroxymethyl)-6-[(3,10,11-trihydroxy-3,7,11-trimethyldodeca-1,6-dien-5-yl)oxy]oxane-3,4,5-triol CC(=CC(CC(C)(C=C)O)OC1C(C(C(C(O1)CO)O)O)O)CCC(C(C)(C)O)O -0.400 162853310;162853311 COCONUT:(CNP0115924);TeroMol:(TKC034473);SUPERNATURAL:(SN0017679);PUBCHEM:(162853310 162853311);LOTUS:(Q104920417) 279969794 457.241 283 4.718 731121705954514700 731117619477614350 1850 +1 1 0.045 0.045 -261.881 0.999 0.999 62.098 C22H26N2O4 [M + H]+ C22H27N2O4+ DILXENIQRJYKLY InChI=1S/C22H26N2O4/c1-27-19-7-3-17(4-8-19)15-21(25)23-11-13-24(14-12-23)22(26)16-18-5-9-20(28-2)10-6-18/h3-10H,11-16H2,1-2H3 1,4-Bis[(4-methoxyphenyl)acetyl]piperazine COC1=CC=C(C=C1)CC(=O)N2CCN(CC2)C(=O)CC3=CC=C(C=C3)OC 2.100 1010420 SUPERNATURAL:(SN0066617);PUBCHEM:(1010420);PUBMED:(null) 1048642 383.197 283 4.719 731121711176423213 731117619515363090 1851 +1 1 0.021 0.021 -392.719 0.999 0.999 109.429 C28H38N2O9 [M + H]+ C28H39N2O9+ HHCQVBCBDZQDKS InChI=1S/C28H38N2O9/c1-15-12-18-25(33)19(14-20(31)26(18)38-6)30-27(34)17(3)8-7-9-21(36-4)22(39-28(29)35)11-10-16(2)24(32)23(13-15)37-5/h7-11,14-16,21-24,32H,12-13H2,1-6H3,(H2,29,35)(H,30,34) 8-Demethylgeldanamycin CC1CC(C(C(C=CC(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)O)OC 2.100 102398122;162904704;11519596;72992504 COCONUT:(CNP0173024);SUPERNATURAL:(SN0125438);MESH:(11519596);PUBCHEM:(102398122 162904704 11519596 72992504);LOTUS:(Q105028160);PUBMED 271581254 547.266 283 4.722 731121734937155505 731117619557306134 1852 +1 1 0.178 0.178 -203.696 1.000 1.000 157.207 C20H41NO5 [M + H]+ C20H42NO5+ JIMOHLIIDCNPSU InChI=1S/C20H41NO5/c1-16(21-17(2)23)20(26)15-19(25)13-9-6-8-12-18(24)11-7-4-3-5-10-14-22/h16,18-20,22,24-26H,3-15H2,1-2H3,(H,21,23) N-Acetyl-3,5,11,18-Tetrahydroxyoctadecyl-2-Amine CC(C(CC(CCCCCC(CCCCCCCO)O)O)O)NC(=O)C 2.300 122206412 COCONUT:(CNP0355855);SUPERNATURAL:(SN0166409);MESH:(122206412);PUBCHEM:(122206412);LOTUS:(Q77505725);PUBMED:(null) 271581254 376.306 283 4.724 731121705832879873 731117619595054874 1853 +1 2 0.358 0.358 -295.179 0.257 0.014 22.940 C18H31NO2 [M + K]+ C18H31KNO2+ PLAZAZSYDFEYMV InChI=1S/C18H31NO2/c1-4-7-14-21-18-10-8-17(9-11-18)12-15-20-16-13-19(5-2)6-3/h8-11H,4-7,12-16H2,1-3H3 Triethylamine, 2-((p-butoxyphenethyl)oxy)- CCCCOC1=CC=C(C=C1)CCOCCN(CC)CC 4.000 213810 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(213810);DSSTox:(DTXSID60181546) 137506062338 332.198 284 4.725 731121705384089337 731117619632803614 1854 +1 1 0.072 0.072 -205.564 1.000 1.000 70.237 C24H32O16 [M + H]+ C24H33O16+ VKQOWXPZZKINND InChI=1S/C24H32O16/c1-9(25)31-17-15-7-8-16(36-15)18(19(17)32-10(2)26)37-23-21(34-12(4)28)20(33-11(3)27)22(35-13(5)29)24(38-23)40-39-14(6)30/h15-24H,7-8H2,1-6H3 [(1S,2R,3R,4S,5R)-3-acetyloxy-4-[(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-acetylperoxyoxan-2-yl]oxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate CC(=O)OC1C2CCC(O2)C(C1OC(=O)C)OC3C(C(C(C(O3)OOC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0.100 50909284;3082246 MESH:(3082246);PUBCHEM:(50909284 3082246);PUBMED:(null) 70 577.177 284 4.728 731121711717488451 731117619670552354 1855 +1 1 0.937 0.969 -29.006 1.000 1.000 90.536 C11H11NO3 [M + H]+ C11H12NO3+ XGILAAMKEQUXLS InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) Indolelactate C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O 1.304 9548603;6920148;6920149;676157;676158;139025994;92904 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0000671);MiMeDB:(MMDBc0000135 MMDBc0002796 MMDBc0055330);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(92904);SUPERNATURAL:(SN0429448);MESH:(92904);FooDB:(FDB022174);PUBCHEM:(9548603 6920148 6920149 676157 676158 139025994 92904);GNPS:(CCMSLIB00003135038 CCMSLIB00003139328);COCONUT:(CNP0416375);NORMAN:(NS00014853 NS00099294);METACYC:(Glycosylated-Sugar-Acceptors Acetyl-Acceptors N-gamma-Acylated-L-Amino-Acids Isoflavanoids Indolic-glucosinolates Phosphatidylinositols Anthocyanidin-3-7-diglucosides Beta-L-arabinosides DS-Oligodeoxyribonucleotides 2-Lyso-Plasmanyl-Phospholipids Anthocyanin-3-O-beta-D-glucosides 28-Homocastasterone-Sulfates Triacylglycerides Cytidine-56-tRNAs 56-Dihydrouracil47-in-tRNAs N-acyl-sphingosylphosphorylcholine pinolenoyl-lipid CPD-19474 Methanopterines-and-derivatives Glycoalkaloids Diadenosine-polyphosphates Kanamycin-3-phosphates Plastoquinols CPD-21492 CPD-1790 INDOLE_LACTATE);CHEBI:(55529 24813 55528 17282);KEGG:(C02043 C22006);DSSTox:(DTXSID70862758 DTXSID801314125);LOTUS:(Q27124345 Q27109857 Q27095975);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139443050862 206.082 284 4.728 731121713097414490 731117619708301094 1856 +1 2 0.160 0.160 -330.617 0.025 0.251 115.985 C18H20N6O4 [M + H]+ C18H21N6O4+ JDGMEVRYMLSADF InChI=1S/C18H20N6O4/c1-8-4-3-5-9(2)10(8)23-17(27)14-12(25)13(26)18(28-14)24-7-22-11-15(19)20-6-21-16(11)24/h3-7,12-14,18,25-26H,1-2H3,(H,23,27)(H2,19,20,21) (2S,3S,4R)-5-(6-aminopurin-9-yl)-N-(2,6-dimethylphenyl)-3,4-dihydroxyoxolane-2-carboxamide CC1=C(C(=CC=C1)C)NC(=O)C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O 0.647 3045044;46875873 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3045044 46875873);PUBMED:(null) 67108930 385.161 284 4.729 731121722228414352 731117619746049834 1857 +1 1 0.040 0.040 -198.049 1.000 0.914 16.812 C21H34O11 [M + Na]+ C21H34NaO11+ FSTIKTPQGMHLFJ InChI=1S/C21H34O11/c1-11-4-3-5-12(2)18(26)30-9-21(27)10-31-20(17(21)25)29-8-13-14(22)15(23)16(24)19(32-13)28-7-6-11/h5,11,13-17,19-20,22-25,27H,3-4,6-10H2,1-2H3 7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1⁴,⁷]tetracos-11-en-10-one CC1CCC=C(C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OCC1)O)O)O)O)C -1.200 163009260;137656629;139600251;71694462;153274364;78151423 COCONUT:(CNP0284161);TeroMol:(TKC022725 TKC205752);CHEBI:(181670);SUPERNATURAL:(SN0094587);PUBCHEM:(163009260 137656629 139600251 71694462 153274364 78151423);PUBMED:(null) 11534434 485.200 284 4.731 731121706566883095 731117619783798574 1858 +1 3 0.025 0.025 -360.061 0.067 0.140 96.126 C22H29N5O4S [M + Na]+ C22H29N5NaO4S+ IZLPVLBNRGPOHA InChI=1S/C22H29N5O4S/c1-5-23-21(28)24-16-8-6-15(7-9-16)19-25-18-17(13-32(29,30)22(18,3)4)20(26-19)27-10-11-31-12-14(27)2/h6-9,14H,5,10-13H2,1-4H3,(H2,23,24,28) 1-[4-[7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-6,6-dioxo-5H-thieno[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CS(=O)(=O)C3(C)C)C(=N2)N4CCOCC4C 1.100 71547461;71547699;78107195 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(71547461 71547699 78107195);PUBMED:(null) 67108930 482.185 284 4.732 731121918618310737 731117619825741618 1859 +1 1 0.148 0.148 -134.616 0.953 0.711 55.650 C16H16N2O3 [M + H]+ C16H17N2O3+ JJUACWJXQYGXEQ InChI=1S/C16H16N2O3/c1-11(19)17-13-9-7-12(8-10-13)16(20)18-14-5-3-4-6-15(14)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) 4-acetamido-~{N}-(2-methoxyphenyl)benzamide CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2OC 2.379 669477 PUBCHEMANNOTATIONBIO:(null);SUPERNATURAL:(SN0167364);PUBCHEM:(669477) 17825794 285.124 284 4.733 731121736774260668 731117619863490358 1860 +1 1 0.099 0.099 -129.434 1.000 0.978 115.237 C15H16N2O3 [M + H]+ C15H17N2O3+ CPSIMDUNVYMPAH InChI=1S/C15H16N2O3/c1-19-13-7-3-11(4-8-13)16-15(18)17-12-5-9-14(20-2)10-6-12/h3-10H,1-2H3,(H2,16,17,18) 1,3-Bis(4-methoxyphenyl)urea COC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC 2.813 136951 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(136951);DSSTox:(DTXSID60153682);PUBMED:(null) 137506062402 273.124 284 4.733 731121707619653409 731117619905433402 1861 +1 1 0.551 0.551 -139.733 1.000 0.966 71.318 C15H16N2O3 [M - H2O + H]+ C15H15N2O2+ CQQSSFNSGIEWRH InChI=1S/C15H16N2O3/c1-19-13-5-3-11(4-6-13)8-17-15(18)12-7-14(20-2)10-16-9-12/h3-7,9-10H,8H2,1-2H3,(H,17,18) 5-methoxy-N~3~-(4-methoxybenzyl)nicotinamide COC1=CC=C(C=C1)CNC(=O)C2=CC(=CN=C2)OC 1.600 53138004 SUPERNATURAL:(SN0053006);PUBCHEM:(53138004) 1048578 255.113 284 4.733 731121924121237623 731117620018679622 1864 +1 1 0.855 0.855 -27.978 1.000 1.000 143.073 C25H26O13 [M + H]+ C25H27O13+ LDVNKZYMYPZDAI InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O -2.100 95223182;95223183;95223184;95223185;154828302;21576179;21576180;21576181;102577495;102577496;124871236;124871237;129539804;129539805;14427338;137333856;137333857;137333858;124462690;162938754;162938755;162938756;162938757;162938758;162938759;162938760;162938761;162938762;162938763;162938764;162938765;162938766;162938767;162938768;162938769;162938770;99645662;46240560;46240561;10918510;10951585;183905;12083521;122391238;49794095;49794096;49794097;49794098;44182780;44257660;44257694;44257695;138392192 COCONUT:(CNP0209010);HMDB:(HMDB0301879);CHEBI:(142907 131754 142912 169235 142908);LIPIDMAPS:(LMPK12110204 LMPK12110238 LMPK12110239);SUPERNATURAL:(SN0202767);FooDB:(FDB001563);PUBCHEM:(95223182 95223183 95223184 95223185 154828302 21576179 21576180 21576181 102577495 102577496 124871236 124871237 129539804 129539805 14427338 137333856 137333857 137333858 124462690 162938754 162938755 162938756 162938757 162938758 162938759 162938760 162938761 162938762 162938763 162938764 162938765 162938766 162938767 162938768 162938769 162938770 99645662 46240560 46240561 10918510 10951585 183905 12083521 122391238 49794095 49794096 49794097 49794098 44182780 44257660 44257694 44257695 138392192);DSSTox:(DTXSID601113385);LOTUS:(Q105150392 Q105150401 Q105150395 Q105150393 Q105150397 Q105150400 Q105150402 Q105150394 Q105150403);GNPS:(CCMSLIB00000846202 CCMSLIB00000846878 CCMSLIB00000579252);PUBMED:(null);KNAPSACK:(LDVNKZYMYPZDAI-UHFFFAOYSA-N) 140394893434 535.145 284 4.735 731121757854832641 731117620060622666 1865 +1 1 0.025 0.025 -460.663 0.999 0.999 55.880 C12H17FN2O4 [M + Na]+ C12H17FN2NaO4+ FECFDPKUXBDRDY InChI=1S/C12H17FN2O4/c1-2-3-4-5-6-19-10(16)8-15-7-9(13)11(17)14-12(15)18/h7H,2-6,8H2,1H3,(H,14,17,18) 1(2H)-Pyrimidineacetic acid, 3,4-dihydro-2,4-dioxo-5-fluoro-, hexyl ester CCCCCCOC(=O)CN1C=C(C(=O)NC1=O)F 1.526 3075296 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3075296);DSSTox:(DTXSID90169852) 137506062338 295.106 284 4.736 731121711587465016 731117620098371406 1866 +1 1 0.045 0.045 -135.682 1.000 1.000 152.038 C11H10O4 [M + H]+ C11H11O4+ XVCVDNKCUNGTRP InChI=1S/C11H10O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h2-7,12-13H,1H2 ethenyl 3-(3,4-dihydroxyphenyl)prop-2-enoate C=COC(=O)C=CC1=CC(=C(C=C1)O)O 1.905 11127419;71435608 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0224758);HMDB:(HMDB0029775);CHEBI:(174026);SUPERNATURAL:(SN0440924);PUBCHEM:(11127419 71435608);LOTUS:(Q76416688 Q105342794);PUBCHEMANNOTATIONDRUG:(null) 321912874 207.066 284 4.738 731121716897453945 731117620136120146 1867 +1 1 0.823 0.908 -5.655 1.000 1.000 79.651 C15H10O6 [M + H]+ C15H11O6+ IYRMWMYZSQPJKC InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H Swartziol C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 1.790 5280863;156767822;156767824;156767825;25202062;49849755;18661268;143536606 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0005801);MiMeDB:(MMDBc0033662);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280863);LIPIDMAPS:(LMPK12110003);SUPERNATURAL:(SN0158894);HSDB:(520-18-3);MESH:(5280863);FooDB:(FDB000633);PUBCHEM:(5280863 156767822 156767824 156767825 25202062 49849755 18661268 143536606);GNPS:(CCMSLIB00000079932 CCMSLIB00000077232);COCONUT:(CNP0292269);NORMAN:(NS00001605);METACYC:(CPD1F-90);PLANTCYC:(CPD1F-90);CHEBI:(28499 58573);KEGG:(C05903);DSSTox:(DTXSID7020768);LOTUS:(Q393336);YMDB:(YMDB01722);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(IYRMWMYZSQPJKC-UHFFFAOYSA-N) 141590731646 287.056 284 4.739 731121718067664772 731117620173868886 1868 +1 1 0.722 0.881 -13.189 1.000 1.000 50.555 C27H30O16 [M + Na]+ C27H30NaO16+ LKZDFKLGDGSGEO InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 Panasenoside C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O -0.900 154831923;124899888;124899889;124899890;124899891;162476552;9986191;5282155;5488766;135398083;22524567;162974924;162974925;162974926;162974927;162974928;162974929;156620271;25245637;10371538;90658606;90659051;90659052;13647412;44258739;44258802 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037534 HMDB0304398 HMDB0304696);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5282155);LIPIDMAPS:(LMPK12111666 LMPK12111730);SUPERNATURAL:(SN0208371);MESH:(5282155 5488766 44258802);FooDB:(FDB016616 FDB016668 FDB030950 FDB097304);PUBCHEM:(154831923 124899888 124899889 124899890 124899891 162476552 9986191 5282155 5488766 135398083 22524567 162974924 162974925 162974926 162974927 162974928 162974929 156620271 25245637 10371538 90658606 90659051 90659052 13647412 44258739 44258802);GNPS:(CCMSLIB00000079957 CCMSLIB00000848127 CCMSLIB00000848126);COCONUT:(CNP0246678);METACYC:(CPD-15105 CPD-8067);PLANTCYC:(CPD-8067 CPD-15105);CHEBI:(31743 139414 80528);KEGG:(C12634 C16490);DSSTox:(DTXSID201317852 DTXSID20941769 DTXSID50165012);LOTUS:(Q105153362 Q27149572 Q83034130 Q27114674 Q105153357);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LKZDFKLGDGSGEO-UHFFFAOYSA-N) 140516661630 633.144 284 4.739 731121768390924300 731117620211617626 1869 +1 1 0.072 0.142 -421.436 1.000 0.995 63.397 C25H31NO11 [M + H]+ C25H32NO11+ FWQZWKQALMIFIJ InChI=1S/C25H31NO11/c1-4-15-16(8-7-14-6-5-9-26(10-14)13(2)22(31)32)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4-10,12-13,15-16,18-21,24-25,27-30H,1,11H2,2-3H3/p+1 (2S)-2-[3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]propanoate CC(C(=O)O)[N+]1=CC=CC(=C1)C=CC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C 0.400 102131262;76335389;76335390;73603958;73603959 TeroMol:(TKC020846);SUPERNATURAL:(SN0097521);PUBCHEM:(102131262 76335389 76335390 73603958 73603959);PUBMED:(null) 9437250 522.198 284 4.739 731121725504165787 731117620291309410 1871 +1 1 0.351 0.351 -105.506 1.000 1.000 238.745 C21H30O9 [M + H]+ C21H31O9+ MZHAVSOJYFEDBV InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,11,13-18,21-25H,3-4,6-7,9H2,1-2H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,10-dimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate CC1C2CCC(=CCCC(=CC2OC1=O)C)C(=O)OC3C(C(C(C(O3)CO)O)O)O 0.500 163051458;101719555;73157034;11968427 COCONUT:(CNP0335274);TeroMol:(TKC194468 TKC122026 TKC194467 TKC037324);SUPERNATURAL:(SN0239348);PUBCHEM:(163051458 101719555 73157034 11968427);DSSTox:(DTXSID801104140);LOTUS:(Q105175477) 137718923266 427.197 284 4.740 731121730067568550 731117620329058150 1872 +1 1 0.066 0.074 -419.162 1.000 0.996 88.998 C18H27NO8 [M + H]+ C18H28NO8+ FEMZDTCUQKSHTJ InChI=1S/C18H27NO8/c1-10-11(2)18(24,9-20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)8-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3 4,7-dihydroxy-4-(hydroxymethyl)-5,6,7-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium-14-olate CC1C(C(C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C1(C)O)[O-])(CO)O)C -0.700 162639092;162809918;162809919 COCONUT:(CNP0055488);PUBCHEM:(162639092 162809918 162809919);LOTUS:(Q115950485) 270532610 386.182 285 4.742 731122184331663751 731117620371001194 1873 +1 1 0.033 0.033 -489.855 0.620 0.705 167.352 C22H34FNO11S [M + H]+ C22H35FNO11S+ SXFLYHDEKDBITE InChI=1S/C22H34FNO11S/c23-12-3-1-11(2-4-12)15(29)10-36-6-5-24-7-13(27)17(30)21(14(28)8-25)35-22-20(33)19(32)18(31)16(9-26)34-22/h1-4,13-14,16-22,24-28,30-33H,5-10H2 Nlfpc C1=CC(=CC=C1C(=O)CSCCNCC(C(C(C(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)F -2.800 3083351 MESH:(3083351);PUBCHEM:(3083351);DSSTox:(DTXSID40931369);PUBMED:(null) 137438953542 540.191 285 4.743 731127000101523675 731117620408749934 1874 +1 1 0.256 0.256 -101.704 0.999 0.920 18.584 C24H28O14 [M + Na]+ C24H28NaO14+ LZKYMETUECJMGF InChI=1S/C24H28O14/c1-32-12-5-10(6-13(33-2)17(12)25)22(30)36-9-16-19(27)20(28)21(29)24(37-16)38-23(31)11-7-14(34-3)18(26)15(8-11)35-4/h5-8,16,19-21,24-29H,9H2,1-4H3 3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxan-2-yl 4-hydroxy-3,5-dimethoxybenzoate COC1=CC(=CC(=C1O)OC)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC)O)OC)O)O)O 0.500 163071539;163071540 COCONUT:(CNP0366790);SUPERNATURAL:(SN0219577);PUBCHEM:(163071539 163071540) 3145730 563.138 285 4.744 731121741815814087 731117620446498674 1875 +1 1 0.167 0.362 -125.201 1.000 0.831 88.584 C15H18O9 [M + H]+ C15H19O9+ QOPSZFXPZWQLOG InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19) 3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O -0.814 4484223;67128639;5281759;129887345;69501423;21027076;162933487;162933488;6124133;131700415;442776 COCONUT:(CNP0203493);HMDB:(HMDB0303040);CHEBI:(3293);SUPERNATURAL:(SN0311058);KEGG:(C10431);FooDB:(FDB007443);PUBCHEM:(4484223 67128639 5281759 129887345 69501423 21027076 162933487 162933488 6124133 131700415 442776);DSSTox:(DTXSID70415187);LOTUS:(Q115784868 Q27106013);GNPS:(CCMSLIB00000852845);PUBMED:(null);KNAPSACK:(QOPSZFXPZWQLOG-UHFFFAOYSA-N) 138247410042 343.103 285 4.747 731127004815921406 731117620521996150 1876 +1 1 0.420 0.428 -62.770 1.000 1.000 101.507 C33H38O20 [M + H]+ C33H39O20+ KNBPTHQAIKQFMM InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38) Kaempferol 3-[6''-(3-Hydroxy-3-Methylglutaryl)Glucoside]-7-Glucoside CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O -2.100 163088986;163088987;101670610;74978041;44258879 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0405551);HMDB:(HMDB0041357);LIPIDMAPS:(LMPK12111807);SUPERNATURAL:(SN0190050);FooDB:(FDB021280);PUBCHEM:(163088986 163088987 101670610 74978041 44258879);DSSTox:(DTXSID701100076);LOTUS:(Q110081043);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(KNBPTHQAIKQFMM-UHFFFAOYSA-N) 140445220890 755.203 285 4.749 731121748660918262 731117620563939194 1878 +1 1 0.839 0.839 -113.297 1.000 0.993 61.150 C19H34O11 [M + Na]+ C19H34NaO11+ UMIHGTBBYLRDPW InChI=1S/C19H34O11/c1-10(20)5-4-6-11(2)29-18-17(26)16(25)15(24)12(30-18)9-28-14(23)8-19(3,27)7-13(21)22/h10-12,15-18,20,24-27H,4-9H2,1-3H3,(H,21,22) 3-Hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(6-hydroxyheptan-2-yloxy)oxan-2-yl]methoxy]pentanoic acid CC(CCCC(C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O -1.800 117619908 PUBCHEM:(117619908) 2 461.200 285 4.751 731122198265141672 731117620601687934 1879 +1 1 0.041 0.041 -172.034 1.000 1.000 63.325 C15H18O5 [M + H]+ C15H19O5+ AMYJKZMRGSHIBN InChI=1S/C15H18O5/c1-9(2)6-12(16)15(11(5)8-14(18)20-15)19-13(17)7-10(3)4/h6-8H,1-5H3 CC1=CC(=O)OC1(C(=O)C=C(C)C)OC(=O)C=C(C)C 2.787 TeroMol:(TKC207520) 8388608 279.123 285 4.751 731121744072349664 731117620639436674 1880 +1 2 0.176 0.176 -221.030 0.358 0.295 47.362 C31H30N6O4 [M + H]+ C31H31N6O4+ BHNMQRRUJHOZSG InChI=1S/C31H30N6O4/c32-24-10-1-6-20(16-24)30(40)36-26-12-3-8-22(18-26)28(38)34-14-5-15-35-29(39)23-9-4-13-27(19-23)37-31(41)21-7-2-11-25(33)17-21/h1-4,6-13,16-19H,5,14-15,32-33H2,(H,34,38)(H,35,39)(H,36,40)(H,37,41) C1=CC(=CC(=C1)N)C(=O)NC2=CC=CC(=C2)C(=O)NCCCNC(=O)C3=CC(=CC=C3)NC(=O)C4=CC(=CC=C4)N 2.800 85966706 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(85966706) 16777218 551.239 285 4.751 731121778830546968 731117620714934154 1882 +1 1 0.433 0.441 -53.833 1.000 1.000 104.856 C33H38O20 [M + Na]+ C33H38NaO20+ KNBPTHQAIKQFMM InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38) Kaempferol 3-[6''-(3-Hydroxy-3-Methylglutaryl)Glucoside]-7-Glucoside CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O -2.100 163088986;163088987;101670610;74978041;44258879 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0405551);HMDB:(HMDB0041357);LIPIDMAPS:(LMPK12111807);SUPERNATURAL:(SN0190050);FooDB:(FDB021280);PUBCHEM:(163088986 163088987 101670610 74978041 44258879);DSSTox:(DTXSID701100076);LOTUS:(Q110081043);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(KNBPTHQAIKQFMM-UHFFFAOYSA-N) 140445220890 777.184 285 4.752 731122011098519793 731117620794625938 1884 +1 2 0.023 0.023 -402.598 0.019 0.093 89.702 C15H18N4O5S [M + K]+ C15H18KN4O5S+ OUEWYSUXQHMKOK InChI=1S/C15H18N4O5S/c1-4-24-15(20)13-10-19(2)17-14(13)25(21,22)18-16-9-11-5-7-12(23-3)8-6-11/h5-10,18H,4H2,1-3H3 Ethyl 3-((((4-methoxyphenyl)methylene)hydrazino)sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate CCOC(=O)C1=CN(N=C1S(=O)(=O)NN=CC2=CC=C(C=C2)OC)C 1.400 9588861;6448717;3073081 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(9588861 6448717 3073081) 67108866 405.064 285 4.753 731121779715545123 731117620912066458 1886 +1 1 0.623 0.693 -79.138 1.000 1.000 92.556 C19H21NO4 [M + H]+ C19H22NO4+ WHFUDAOCYRYAKQ InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3 Corytuberine CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC 3.004 25201991;160500;347379;12304091 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0303999);SUPERNATURAL:(SN0410243);MESH:(160500);FooDB:(FDB030167);PUBCHEM:(25201991 160500 347379 12304091);COCONUT:(CNP0187393);NORMAN:(NS00094702);METACYC:(CPD-9935);PLANTCYC:(CPD-9935);CHEBI:(81200);KEGG:(C17591);DSSTox:(DTXSID40199649);LOTUS:(Q104667276 Q27155145 Q105305281);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHFUDAOCYRYAKQ-UHFFFAOYSA-N) 138298132862 328.155 285 4.754 731121785084254253 731117620949815198 1888 +1 1 0.055 0.055 -854.097 1.000 1.000 154.783 C38H37NO13 [M + K]+ C38H37KNO13+ WZHDVWOLOHRCNO InChI=1S/C38H37NO13/c1-39-38(49)25-15-16-35(50-20-25)21-36(48,34(46)47)26(17-22-5-3-2-4-6-22)33(51-31(44)13-9-23-7-11-27(40)29(42)18-23)37(35,38)52-32(45)14-10-24-8-12-28(41)30(43)19-24/h2-16,18-19,25-26,33,39-43,48-49H,17,20-21H2,1H3,(H,46,47) 4-benzyl-5,6-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.0¹,⁶]dodec-11-ene-3-carboxylic acid CNC1(C2COC3(C1(C(C(C(C3)(C(=O)O)O)CC4=CC=CC=C4)OC(=O)C=CC5=CC(=C(C=C5)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)O)C=C2)O 0.400 162838923;162838924;162838925;162838926 COCONUT:(CNP0099871);SUPERNATURAL:(SN0424039);PUBCHEM:(162838923 162838924 162838925 162838926) 3145730 754.192 285 4.756 731122327139326563 731117621075644330 1891 +1 1 0.115 0.115 -167.041 1.000 1.000 156.554 C33H38O21 [M + H]+ C33H39O21+ AVISVHAJGJXBKQ InChI=1S/C33H38O21/c1-9-17(36)20(39)24(43)31(49-9)48-8-15-18(37)21(40)25(44)33(52-15)53-28-19(38)16-13(35)6-12(7-14(16)51-27(28)10-2-4-11(34)5-3-10)50-32-26(45)22(41)23(42)29(54-32)30(46)47/h2-7,9,15,17-18,20-26,29,31-37,39-45H,8H2,1H3,(H,46,47) Kaempferol 3-Rutinoside-7-Glucuronide CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O -2.500 14841204;162951504;162951505;44258841 COCONUT:(CNP0222309);LIPIDMAPS:(LMPK12111769);SUPERNATURAL:(SN0016369);PUBCHEM:(14841204 162951504 162951505 44258841);LOTUS:(Q104919544 Q104919545);KNAPSACK:(AVISVHAJGJXBKQ-UHFFFAOYSA-N) 2419064850 771.198 285 4.756 731122402963954424 731117621113393070 1892 +1 1 -Infinity -Infinity -352.085 1.000 1.000 167.210 C33H36O20 [M + H]+ C33H37O20+ QEUMKJRXSBRDIT InChI=1S/C33H36O20/c1-11-25(48-12(2)34)28(49-13(3)35)29(50-14(4)36)32(47-11)46-10-21-33(44,45)30(43)24(42)31(52-21)53-27-23(41)22-19(40)8-16(37)9-20(22)51-26(27)15-5-6-17(38)18(39)7-15/h5-9,11,21,24-25,28-32,37-40,42-45H,10H2,1-4H3 [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,3,4,5-tetrahydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)(O)O)OC(=O)C)OC(=O)C)OC(=O)C -0.300 9987633 PUBCHEM:(9987633) 2 753.188 285 4.756 731122564729871511 731117621033701286 1890 +1 1 -Infinity -Infinity -427.616 1.000 1.000 47.918 C33H36O20 [M + Na]+ C33H36NaO20+ QEUMKJRXSBRDIT InChI=1S/C33H36O20/c1-11-25(48-12(2)34)28(49-13(3)35)29(50-14(4)36)32(47-11)46-10-21-33(44,45)30(43)24(42)31(52-21)53-27-23(41)22-19(40)8-16(37)9-20(22)51-26(27)15-5-6-17(38)18(39)7-15/h5-9,11,21,24-25,28-32,37-40,42-45H,10H2,1-4H3 [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,3,4,5-tetrahydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)(O)O)OC(=O)C)OC(=O)C)OC(=O)C -0.300 9987633 PUBCHEM:(9987633) 2 775.169 286 4.759 731122348442196637 731117621151141810 1893 +1 1 0.117 0.117 -123.702 1.000 1.000 147.665 C13H10O5 [M + H]+ C13H11O5+ NYELECLICIMRBA InChI=1S/C13H10O5/c1-15-11-8-5-7-3-4-17-9(7)6-10(8)18-13(14)12(11)16-2/h3-6H,1-2H3 5,6-dimethoxy-7H-furo[3,2-g]chromen-7-one COC1=C(C(=O)OC2=C1C=C3C=COC3=C2)OC 2.200 609108 COCONUT:(CNP0396557);SUPERNATURAL:(SN0258377);PUBCHEM:(609108) 3145730 247.060 286 4.760 731122335381133948 731117621230833594 1895 +1 1 0.039 0.039 -465.424 1.000 0.995 61.428 C19H25NO7 [M + H]+ C19H26NO7+ UXWLSXDSGMZTDL InChI=1S/C19H25NO7/c1-11-17(26-13(3)22)18(27-14(4)23)16(20-12(2)21)19(25-11)24-10-15-8-6-5-7-9-15/h5-9,11,16-19H,10H2,1-4H3,(H,20,21) Bn-FucNAc CC1C(C(C(C(O1)OCC2=CC=CC=C2)NC(=O)C)OC(=O)C)OC(=O)C 1.100 156582324 SUPERNATURAL:(SN0383029);PUBCHEM:(156582324);LOTUS:(Q110171535) 269484034 380.171 286 4.760 731127006879519007 731117621268582334 1896 +1 1 0.150 0.150 -356.383 1.000 0.990 65.657 C14H14N2O7 [M + H]+ C14H15N2O7+ QMZGZQXNSUNJEY InChI=1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21) (2S)-2-(2-(3-Hydroxy-2-oxoindolin-3-yl)acetamido)succinic acid C1=CC=C2C(=C1)C(C(=O)N2)(CC(=O)NC(CC(=O)O)C(=O)O)O -1.000 126961005;25200421;25200422;11771619 PUBCHEMANNOTATIONBIO;METACYC:(3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP);PLANTCYC:(3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP);CHEBI:(192275);PUBCHEM:(126961005 25200421 25200422 11771619);PUBCHEMANNOTATIONDRUG 50464802 323.088 286 4.764 731122207148677568 731117621348274118 1898 +1 1 0.911 0.911 -152.288 1.000 1.000 60.492 C15H19NO5 [M + H]+ C15H20NO5+ ZPTWGJWTXJLCIJ InChI=1S/C15H19NO5/c1-19-12-9-11(10-13(20-2)15(12)18)3-4-14(17)16-5-7-21-8-6-16/h3-4,9-10,18H,5-8H2,1-2H3 COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCOCC2 1.000 6445048;209431 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445048 209431) 67108866 294.134 286 4.764 731122210835470795 731117621386022858 1899 +1 5 0.171 0.171 -230.865 0.010 0.019 195.984 C18H29N9O9 [M + K]+ C18H29KN9O9+ XGHCDCWWJMTZMN InChI=1S/C18H29N9O9/c19-3-11(29)21-5-13(31)23-7-15(33)25-9-17(35)27-10-18(36)26-8-16(34)24-6-14(32)22-4-12(30)20-1-2-28/h2H,1,3-10,19H2,(H,20,30)(H,21,29)(H,22,32)(H,23,31)(H,24,34)(H,25,33)(H,26,36)(H,27,35) H-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Gly-al C(C=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN -6.400 122707091 PUBCHEMANNOTATIONBIO;PUBCHEM:(122707091) 16777218 554.170 286 4.765 731122662696230628 731117621427965902 1900 +1 1 0.680 0.773 -200.227 0.998 0.954 49.909 C18H17NO7 [M + H]+ C18H18NO7+ YDAKMIMUVCLFIN InChI=1S/C18H17NO7/c1-25-15-7-10(3-5-13(15)20)4-6-17(22)19-12-9-16(26-2)14(21)8-11(12)18(23)24/h3-9,20-21H,1-2H3,(H,19,22)(H,23,24) 5-hydroxy-2-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid COC1=C(C=CC(=C1)C=CC(=O)NC2=CC(=C(C=C2C(=O)O)O)OC)O 2.500 101228785;162898166 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0165862);HMDB:(HMDB0033211);CHEBI:(189803);SUPERNATURAL:(SN0447034);FooDB:(FDB011224);PUBCHEM:(101228785 162898166);DSSTox:(DTXSID001316739);PUBCHEMANNOTATIONDRUG:(null) 138029301802 360.108 286 4.768 731121934212733090 731117621465714642 1901 +1 1 0.528 0.859 -99.054 1.000 0.999 64.396 C16H18O8 [M + H]+ C16H19O8+ SMTYFLZDZRNFJI InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-16(15(22)23)7-11(18)14(21)12(19)8-16/h1-6,11-12,14,17-19,21H,7-8H2,(H,22,23) 3,4,5-trihydroxy-1-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O)O -0.100 38359153;85374813;11035124 COCONUT:(CNP0087241);SUPERNATURAL:(SN0349806);PUBCHEM:(38359153 85374813 11035124) 3145730 339.108 286 4.769 731121936234387630 731117621503463382 1902 +1 1 0.361 0.361 -90.780 1.000 0.916 58.040 C21H34O11 [M + H]+ C21H35O11+ FSTIKTPQGMHLFJ InChI=1S/C21H34O11/c1-11-4-3-5-12(2)18(26)30-9-21(27)10-31-20(17(21)25)29-8-13-14(22)15(23)16(24)19(32-13)28-7-6-11/h5,11,13-17,19-20,22-25,27H,3-4,6-10H2,1-2H3 7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1⁴,⁷]tetracos-11-en-10-one CC1CCC=C(C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OCC1)O)O)O)O)C -1.200 163009260;137656629;139600251;71694462;153274364;78151423 COCONUT:(CNP0284161);TeroMol:(TKC022725 TKC205752);CHEBI:(181670);SUPERNATURAL:(SN0094587);PUBCHEM:(163009260 137656629 139600251 71694462 153274364 78151423);PUBMED:(null) 11534434 463.218 286 4.770 731121939858266297 731117621545406426 1903 +1 2 0.060 0.060 -406.508 0.031 0.034 28.874 C22H39N5O7 [M + Na]+ C22H39N5NaO7+ ADAZTPHOLBRXAD InChI=1S/C22H39N5O7/c1-7-11(3)16(10-28)26-22(34)18(12(4)8-2)27-20(32)14(6)24-21(33)15(9-17(29)30)25-19(31)13(5)23/h10-16,18H,7-9,23H2,1-6H3,(H,24,33)(H,25,31)(H,26,34)(H,27,32)(H,29,30) H-Ala-Asp-Ala-Ile-Ile-al CCC(C)C(C=O)NC(=O)C(C(C)CC)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)N -2.300 60210973 PUBCHEMANNOTATIONBIO;PUBCHEM:(60210973) 16777218 508.276 286 4.770 731121951392602310 731117621583155166 1904 +1 2 0.543 0.543 -77.548 0.037 0.498 65.981 C21H34O11 [M + H3N + H]+ C21H38NO11+ FSTIKTPQGMHLFJ InChI=1S/C21H34O11/c1-11-4-3-5-12(2)18(26)30-9-21(27)10-31-20(17(21)25)29-8-13-14(22)15(23)16(24)19(32-13)28-7-6-11/h5,11,13-17,19-20,22-25,27H,3-4,6-10H2,1-2H3 7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1⁴,⁷]tetracos-11-en-10-one CC1CCC=C(C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OCC1)O)O)O)O)C -1.200 163009260;137656629;139600251;71694462;153274364;78151423 COCONUT:(CNP0284161);TeroMol:(TKC022725 TKC205752);CHEBI:(181670);SUPERNATURAL:(SN0094587);PUBCHEM:(163009260 137656629 139600251 71694462 153274364 78151423);PUBMED:(null) 11534434 480.245 286 4.772 731121953317787857 731117621625098210 1905 +1 2 0.166 0.166 -501.775 0.025 0.669 51.387 C39H43N5O13 [M + H]+ C39H44N5O13+ RPPIYHGEJLYAQZ InChI=1S/C39H43N5O13/c40-39-42-36-28(37(53)43-39)41-16-44(36)25-4-2-1-3-20(25)19-8-10-54-15-26-31(50)32(51)33(52)38(56-26)57-34-23(19)12-24-27(35(34)55-14-18(47)7-9-45)30(49)22-11-17(13-46)5-6-21(22)29(24)48/h1-6,9,11-12,18-19,26,28,31-33,36,38-39,41-42,46-47,50-52H,7-8,10,13-16,40H2,(H,43,53) C1COCC2C(C(C(C(O2)OC3=C(C4=C(C=C3C1C5=CC=CC=C5N6CNC7C6NC(NC7=O)N)C(=O)C8=C(C4=O)C=C(C=C8)CO)OCC(CC=O)O)O)O)O -1.800 163162847;163162848 COCONUT:(CNP0465818);SUPERNATURAL:(SN0331794);PUBCHEM:(163162847 163162848) 3145730 790.293 286 4.775 731121971206494436 731117621662846950 1906 +1 8 0.107 0.107 -508.258 0.033 0.132 9.421 C28H36N2O9 [M + K]+ C28H36KN2O9+ SLMISZLSXLAAKK InChI=1S/C28H36N2O9/c1-4-14-17(11-20-22-16(9-10-30(20)2)15-7-5-6-8-19(15)29-22)18(26(35)36-3)13-37-27(14)39-28-25(34)24(33)23(32)21(12-31)38-28/h4-8,13-14,17,20-21,23-25,27-29,31-34H,1,9-12H2,2-3H3 Dolichantoside CN1CCC2=C(C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)NC5=CC=CC=C25 1.100 21579183;163165155;163165156;163165157;163185684;163187360;162936915;10437390;73803915 COCONUT:(CNP0207090 CNP0467290);TeroMol:(TKC176028);SUPERNATURAL:(SN0348797);MESH:(10437390);PUBCHEM:(21579183 163165155 163165156 163165157 163185684 163187360 162936915 10437390 73803915);LOTUS:(Q104403466 Q105255437 Q105255438 Q105255435 Q105255441);PUBMED:(null);KNAPSACK:(SLMISZLSXLAAKK-UHFFFAOYSA-N) 279969878 583.205 287 4.778 731122577551858879 731117621818036214 1910 +1 1 0.555 0.693 -75.949 1.000 0.999 264.801 C19H32O8 [M + H]+ C19H33O8+ SFWRIMLPYCHTOP InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h9,11,13,15-18,20,22-25H,5-8H2,1-4H3 CC1=C(C(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O 0.604 TeroMol:(TKC023617) 8388608 389.218 287 4.779 731122583205780691 731117621855784954 1911 +1 1 0.020 0.020 -674.595 0.997 0.992 70.206 C20H33N5O6 [M + H]+ C20H34N5O6+ SVUJMGKJQRUHGL InChI=1S/C20H33N5O6/c1-14(19(28)30-2)22-17(26)16-13-24(18(27)15-3-5-21-6-4-15)7-8-25(16)20(29)23-9-11-31-12-10-23/h14-16,21H,3-13H2,1-2H3,(H,22,26) CC(C(=O)OC)NC(=O)C1CN(CCN1C(=O)N2CCOCC2)C(=O)C3CCNCC3 -1.600 7663957;7663958;78520230 COCONUT:(CNP0467984);SUPERNATURAL:(SN0356695);PUBCHEM:(7663957 7663958 78520230) 3145730 440.250 287 4.780 731122153994262846 731117621969031174 1914 +1 1 0.044 0.044 -112.786 0.987 0.396 81.870 C11H20O5 [M + H]+ C11H21O5+ XKOPBOVCAOUCEI InChI=1S/C11H20O5/c1-7(5-10(13)14)3-9(12)4-8(2)6-11(15)16/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16) 5-Hydroxy-3,7-dimethylnonanedioic acid CC(CC(CC(C)CC(=O)O)O)CC(=O)O 0.900 20371919 PUBCHEM:(20371919) 2 233.139 287 4.780 731122338262620808 731117621893533694 1912 +1 1 0.183 0.183 -118.226 1.000 0.926 12.091 C17H30O10 [M + Na]+ C17H30NaO10+ PWERAXPXQPRICV InChI=1S/C17H30O10/c1-3-5-12(19)24-8-10(26-13(20)6-4-2)9-25-17-16(23)15(22)14(21)11(7-18)27-17/h10-11,14-18,21-23H,3-9H2,1-2H3 [2-Butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate CCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCC -0.600 77177296;66677960 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(77177296 66677960) 16777218 417.174 287 4.780 731123095275775731 731117621931282434 1913 +1 1 0.707 0.707 -49.399 1.000 0.945 112.275 C22H28O7 [M + H]+ C22H29O7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 405.192 287 4.782 731122171316738402 731117622048722958 1916 +1 1 0.039 0.039 -758.520 0.998 0.494 139.459 C29H39N5O9 [M + H]+ C29H40N5O9+ DOGQITILNDNRKT InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36,39,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35) 11a-Hydroxytigecycline CC(C)(C)NCC(=O)NC1=CC(=C2CC3CC4C(C(=O)C(=C(C4(C(=O)C3(C(=O)C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C 0.600 101769947;122706448;122706449 MiMeDB:(MMDBc0055155);METACYC:(CPD-19261);CHEBI:(142709);MESH:(101769947 122706448);PUBCHEM:(101769947 122706448 122706449);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 1107298406 602.282 287 4.782 731122684137512896 731117622006779914 1915 +1 1 0.071 0.077 -297.764 1.000 1.000 154.928 C14H17NO6 [M + H]+ C14H18NO6+ HMFUPJIDWUECDZ InChI=1S/C14H17NO6/c1-10(16)20-9-12(13(17)18)15(2)14(19)21-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,17,18) 3-(acetyloxy)-2-{[(benzyloxy)carbonyl](methyl)amino}propanoic acid CC(=O)OCC(C(=O)O)N(C)C(=O)OCC1=CC=CC=C1 1.100 85413180;11140969 COCONUT:(CNP0390843);PUBCHEM:(85413180 11140969) 2097154 296.114 287 4.783 731122195211688338 731117622124220438 1918 +1 1 0.688 0.539 -45.023 0.784 0.968 46.448 C28H40O13 [M + Na]+ C28H40NaO13+ DDRMVOZHGRHVOK InChI=1S/C28H40O13/c1-36-18-7-14(8-19(37-2)23(18)32)5-16(11-29)17(12-30)6-15-9-20(38-3)27(21(10-15)39-4)41-28-26(35)25(34)24(33)22(13-31)40-28/h7-10,16-17,22,24-26,28-35H,5-6,11-13H2,1-4H3 2-(4-{4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)CO 0.700 21636144;14681440;163036471 COCONUT:(CNP0316264);SUPERNATURAL:(SN0063033);PUBCHEM:(21636144 14681440 163036471);LOTUS:(Q104976727) 271581186 607.237 287 4.783 731122590545812713 731117622161969178 1919 +1 1 0.017 0.017 -147.528 1.000 1.000 130.027 C20H43NO5 [M + H]+ C20H44NO5+ BBUXVUDPBWNADW InChI=1S/C20H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-24-26-25-23-20-18-21/h2-21H2,1H3 2-Octadecoxyperoxyperoxyethanamine CCCCCCCCCCCCCCCCCCOOOOOCCN 8.200 88726111 PUBCHEM:(88726111) 2 378.322 287 4.787 731122610812689763 731117622199717918 1920 +1 1 0.028 0.026 -269.161 1.000 0.888 118.119 C19H31NO11 [M + H]+ C19H32NO11+ VKPUKCUTYAXWQE InChI=1S/C19H31NO11/c1-11(21)20-16-18(30-14(4)24)17(29-13(3)23)15(10-28-12(2)22)31-19(16)27-9-8-26-7-6-25-5/h15-19H,6-10H2,1-5H3,(H,20,21) [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-methoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCCOCCOC)COC(=O)C)OC(=O)C)OC(=O)C -1.200 68231143;57076738 PUBCHEM:(68231143 57076738) 2 450.198 287 4.788 731122206125267381 731117622275215398 1922 +1 1 0.358 0.358 -258.812 1.000 1.000 32.851 C16H24N2O3 [M + H]+ C16H25N2O3+ FRPALAJMOMSFOK InChI=1S/C16H24N2O3/c1-4-6-11-17-12(3)15(19)18-14-9-7-13(8-10-14)16(20)21-5-2/h7-10,12,17H,4-6,11H2,1-3H3,(H,18,19) p-(2-(Butylamino)propionamido)benzoic acid ethyl ester CCCCNC(C)C(=O)NC1=CC=C(C=C1)C(=O)OCC 2.600 56560 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(56560);DSSTox:(DTXSID80913841 DTXSID90918660) 137506062338 293.187 287 4.788 731122611563470201 731117622237466658 1921 +1 1 0.123 0.123 -500.848 1.000 0.981 57.733 C25H35NO13 [M + H]+ C25H36NO13+ XPFWWVAPXWARCE InChI=1S/C25H35NO13/c1-25(2)14(26-22(35)21(25)34)7-10-3-5-11(6-4-10)36-23-19(33)17(31)20(13(9-28)38-23)39-24-18(32)16(30)15(29)12(8-27)37-24/h3-6,12-20,23-24,27-33H,7-9H2,1-2H3,(H,26,35) mycofactocinone-O-(beta-D-glucoside)2 CC1(C(NC(=O)C1=O)CC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C -2.200 146037014 METACYC:(CPD-22888);PUBCHEM:(146037014) 2050 558.219 287 4.790 731122229181356502 731117622317158442 1923 +1 1 0.191 0.451 -40.454 1.000 0.999 31.171 C26H28O14 [M + Na]+ C26H28NaO14+ ACRIYYKEWCXQOS InChI=1S/C26H28O14/c27-7-16-20(33)22(35)25(40-26-23(36)19(32)13(31)8-37-26)24(39-16)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2 Isovitexin 2''-O-Arabinoside C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O -1.300 154831592;101390322;157073310;14427342;162897895;162897896;162897897;162897898;162897899;133556517;44257697;44468060 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037569);LIPIDMAPS:(LMPK12110241);SUPERNATURAL:(SN0002034);FooDB:(FDB016657);PUBCHEM:(154831592 101390322 157073310 14427342 162897895 162897896 162897897 162897898 162897899 133556517 44257697 44468060);GNPS:(CCMSLIB00000847491);COCONUT:(CNP0165615);CHEBI:(75435);KEGG:(C16491);DSSTox:(DTXSID201308592);LOTUS:(Q104909250 Q104909252 Q104909249 Q104909251);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ACRIYYKEWCXQOS-UHFFFAOYSA-N) 140445225338 587.138 287 4.791 731122614411402668 731117622354907182 1924 +1 1 0.454 0.577 -20.136 1.000 1.000 105.371 C26H28O14 [M + H]+ C26H29O14+ MPUWFKYDUGBWJT InChI=1S/C26H28O14/c27-7-16-20(34)21(35)25(40-26-22(36)19(33)14(32)8-37-26)24(39-16)18-12(30)5-11(29)17-13(31)6-15(38-23(17)18)9-1-3-10(28)4-2-9/h1-6,14,16,19-22,24-30,32-36H,7-8H2 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O -1.300 21550785;101406315;163191226;162980503;162980504;162980505;162980506;73157712;11972300;44257687;44257696 COCONUT:(CNP0252561);LIPIDMAPS:(LMPK12110231 LMPK12110240);SUPERNATURAL:(SN0232113);PUBCHEM:(21550785 101406315 163191226 162980503 162980504 162980505 162980506 73157712 11972300 44257687 44257696);LOTUS:(Q104387054 Q105169762 Q105169761 Q105169758);KNAPSACK:(MPUWFKYDUGBWJT-UHFFFAOYSA-N) 2419064850 565.156 287 4.791 731122292116888112 731117622392655922 1925 +1 1 0.527 0.527 -251.877 0.660 0.085 154.901 C27H37N5O11 [M + Na]+ C27H37N5NaO11+ HMIZCIYTOAXBDV InChI=1S/C27H37N5O11/c1-3-13-41-20-27(21-42-14-4-2,19-29-23(37)15-28)22-43-18-26(40)32(16-24(38)30(5-9-33)6-10-34)17-25(39)31(7-11-35)8-12-36/h9-12H,5-8,15-22,28H2,1-2H3,(H,29,37) 2-amino-N-[2-[[2-[bis[2-[bis(2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethoxy]methyl]-3-prop-1-ynoxy-2-(prop-1-ynoxymethyl)propyl]acetamide CC#COCC(CNC(=O)CN)(COCC(=O)N(CC(=O)N(CC=O)CC=O)CC(=O)N(CC=O)CC=O)COC#CC -2.700 117768317 PUBCHEM:(117768317) 2 630.240 288 4.795 731122236760463843 731117622434598966 1926 +1 1 0.486 0.486 -99.589 1.000 1.000 84.205 C16H26O7 [M + H]+ C16H27O7+ FOONTNRMWNJWCL InChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3 Jasminoside A CC1=CC(=O)CC(C1COC2C(C(C(C(O2)CO)O)O)O)(C)C -0.800 76551288;154496516;154496807;95789921;98050833;57509330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033111);TeroMol:(TKC020222 TKC020225);SUPERNATURAL:(SN0091306);FooDB:(FDB011110);PUBCHEM:(76551288 154496516 154496807 95789921 98050833 57509330);GNPS:(CCMSLIB00000855487);COCONUT:(CNP0174014);CHEBI:(175224);DSSTox:(DTXSID401146524);LOTUS:(Q104401450 Q104401451 Q104998868 Q104998870);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FOONTNRMWNJWCL-UHFFFAOYSA-N) 138306130042 331.176 288 4.796 731122685509050320 731117622472347706 1927 +1 1 0.156 0.156 -95.270 1.000 1.000 271.676 C13H20O2 [M + H]+ C13H21O2+ NUIWGACHQJGHHS InChI=1S/C13H20O2/c1-10(2)8-13(15)9-11(3)6-5-7-12(4)14/h6,8H,5,7,9H2,1-4H3 6,10-dimethylundeca-5,9-diene-2,8-dione CC(=CC(=O)CC(=CCCC(=O)C)C)C 2.500 21775089;73836599 COCONUT:(CNP0179349);TeroMol:(TKC031400);SUPERNATURAL:(SN0255494);PUBCHEM:(21775089 73836599);LOTUS:(Q105185893 Q105185892) 279969794 209.154 288 4.797 731122293169658427 731117622514290750 1928 +1 1 0.116 0.234 -189.978 0.944 0.411 139.121 C20H31NO14 [M + H]+ C20H32NO14+ XJQKQFRVSPIUIR InChI=1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2 2-[2,3-dihydroxy-4,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})cyclohexylidene]acetonitrile C1C(C(C(C(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O -5.900 102017271;162951798;131752336 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0222594);HMDB:(HMDB0038329);CHEBI:(187240);SUPERNATURAL:(SN0431993);FooDB:(FDB017664);PUBCHEM:(102017271 162951798 131752336);PUBCHEMANNOTATIONDRUG:(null) 590348330 510.180 288 4.797 731122312731892291 731117622552039490 1929 +1 1 0.547 0.752 -38.113 1.000 1.000 71.714 C26H28O16 [M + H]+ C26H29O16+ KIPZIFFWGFQGHO InChI=1S/C26H28O16/c27-7-26(37)8-39-25(23(26)36)38-6-15-17(32)19(34)20(35)24(41-15)42-22-18(33)16-13(31)4-10(28)5-14(16)40-21(22)9-1-2-11(29)12(30)3-9/h1-5,15,17,19-20,23-25,27-32,34-37H,6-8H2 3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)(CO)O -1.400 101450365;16724599;73311342 COCONUT:(CNP0414011);SUPERNATURAL:(SN0186657);PUBCHEM:(101450365 16724599 73311342);LOTUS:(Q105141634) 271581186 597.146 288 4.798 731122240011049453 731117622589788230 1930 +1 1 0.708 0.836 -14.517 1.000 1.000 66.762 C15H10O7 [M + H]+ C15H11O7+ REFJWTPEDVJJIY InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H Quercetin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 1.367 21600688;5280343;101792073;101792074;162641822;156767820;156767821;156767823;88462991;59574960;130367129;46906036;91069955;12305312;49849859;49849860 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0005794);MiMeDB:(MMDBc0031154);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5284452 5280343);LIPIDMAPS:(LMPK12110004);SUPERNATURAL:(SN0322960);HSDB:(117-39-5);MESH:(5280343);FooDB:(FDB011904);PUBCHEM:(21600688 5280343 101792073 101792074 162641822 156767820 156767821 156767823 88462991 59574960 130367129 46906036 91069955 12305312 49849859 49849860);GNPS:(CCMSLIB00000077221 CCMSLIB00004684190 CCMSLIB00000077171);COCONUT:(CNP0103504);NORMAN:(NS00001142);METACYC:(2-METHYL-BUTANOYL-DIHYDROLIPOYL-E2 CPD-520 SMA-0000263 SMA-0000266 SMA-0000631);PLANTCYC:(CPD-520);CHEBI:(16243 57694);KEGG:(C00389);DSSTox:(DTXSID4021218 DTXSID9021219);LOTUS:(Q409478);YMDB:(YMDB01777);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(REFJWTPEDVJJIY-UHFFFAOYSA-N) 141724949374 303.051 288 4.802 731122316351576653 731117622627536970 1931 +1 1 0.771 0.845 -19.283 1.000 0.990 70.021 C21H20O12 [M + H]+ C21H21O12+ OVSQVDMCBVZWGM InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 Hyperin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 0.400 51521831;51538333;67964649;94005022;5280804;5281643;5318390;5318574;5320845;5378597;51402807;134508329;22524459;69916445;102386402;162911731;162911732;162911733;162911734;162911735;162911736;162911737;6455156;5742688;89718967;140870744;92218159;25079947;25203368;45933929;60093724;148842048;90657624;71718904;93090065;132033982;24211968;68318041;153305279;59557448;10813969;130304727;46781931;93531727;12304321;12304322;12304323;12304324;12304327;12304328;12304330;12304331;11557027;133568467;11751616;11968606;44259091;44259136;73897337;57497930;68866016 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030775 HMDB0037362 HMDB0247252 HMDB0302881);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(44259136 11557027 11751616 5280804 5281643 90657624 25203368);LIPIDMAPS:(LMPK12112041 LMPK12112086 LMPK12112170);SUPERNATURAL:(SN0276481);MESH:(5280804 5281643 5378597 10813969 12304323 25203368 45933929 90657624);FooDB:(FDB002711 FDB006655 FDB016407 FDB021640);PUBCHEM:(51521831 51538333 67964649 94005022 5280804 5281643 5318390 5318574 5320845 5378597 51402807 134508329 22524459 69916445 102386402 162911731 162911732 162911733 162911734 162911735 162911736 162911737 6455156 5742688 89718967 140870744 92218159 25079947 25203368 45933929 60093724 148842048 90657624 71718904 93090065 132033982 24211968 68318041 153305279 59557448 10813969 130304727 46781931 93531727 12304321 12304322 12304323 12304324 12304327 12304328 12304330 12304331 11557027 133568467 11751616 11968606 44259091 44259136 73897337 57497930 68866016);GNPS:(CCMSLIB00000077231 CCMSLIB00000845303);COCONUT:(CNP0180599);NORMAN:(NS00003276 NS00069794 NS00079301);METACYC:(CPD-13509 CPD1F-437);PLANTCYC:(CPD-13509 CPD1F-437);CHEBI:(68352 67486 144437);KEGG:(C10073 C05623);DSSTox:(DTXSID3041110 DTXSID501028789 DTXSID60859399);LOTUS:(Q105201249 Q114780256 Q105201138 Q63398496 Q105201322 Q115949781 Q104193829 Q115949690 Q5242815 Q11644422 Q6086296 Q114780208 Q105201243 Q110183526 Q105201246 Q105201326 Q105201242 Q105201320 Q105201241 Q105201331 Q105201266);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(OVSQVDMCBVZWGM-UHFFFAOYSA-N) 140651141502 465.104 288 4.804 731122321628011096 731117622665285710 1932 +1 1 0.790 0.849 -17.684 1.000 0.998 29.388 C26H28O16 [M + Na]+ C26H28NaO16+ YNMFDPCLPIMRFD InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O -1.700 155625485;163004841;163004842;163004843;163004844;163004845;163004846;163004847;163004848;163195618;5315208;5484066;22524612;101630467;102316879;96327579;129354321;129354322;129448122;129448123;129448124;129448125;44584495;13887800;44119900;44259093;44259139;44259141 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040488);LIPIDMAPS:(LMPK12112043 LMPK12112089 LMPK12112091);SUPERNATURAL:(SN0455227);MESH:(5484066);FooDB:(FDB020248);PUBCHEM:(155625485 163004841 163004842 163004843 163004844 163004845 163004846 163004847 163004848 163195618 5315208 5484066 22524612 101630467 102316879 96327579 129354321 129354322 129448122 129448123 129448124 129448125 44584495 13887800 44119900 44259093 44259139 44259141);COCONUT:(CNP0279091);NORMAN:(NS00051351 NS00097669);CHEBI:(173305 139468 191132);DSSTox:(DTXSID801108980 DTXSID90945976);LOTUS:(Q105350999 Q105350997 Q115785050 Q105350995 Q105351000 Q63396313 Q105351001);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YNMFDPCLPIMRFD-UHFFFAOYSA-N) 140445483134 619.128 288 4.804 731122333804075633 731117622707228754 1933 +1 1 0.484 0.484 -112.752 1.000 1.000 104.500 C15H8O7 [M + H]+ C15H9O7+ LUTYTNLPIUCKBJ InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H Norwedelolactone C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O 2.100 5489605 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0171231);BloodExposome:(5489605);CHEBI:(191036);LIPIDMAPS:(LMPK12090041);SUPERNATURAL:(SN0215977);MESH:(5489605);PUBCHEM:(5489605);DSSTox:(DTXSID00214968);LOTUS:(Q72461994);PUBMED:(null);KNAPSACK:(LUTYTNLPIUCKBJ-UHFFFAOYSA-N) 139878989942 301.035 288 4.805 731122259560700419 731117622744977494 1934 +1 1 0.105 0.105 -102.292 1.000 1.000 236.615 C11H12O4 [M + H]+ C11H13O4+ BMPQVHKZLQTDRP InChI=1S/C11H12O4/c1-7(12)4-5-9-8(2)10(14-3)6-11(13)15-9/h4-6H,1-3H3 Citreopyrone F CC1=C(OC(=O)C=C1OC)C=CC(=O)C 0.500 85167048;10512538 COCONUT:(CNP0281050);MiMeDB:(MMDBc0009343);SUPERNATURAL:(SN0029646);PUBCHEM:(85167048 10512538);LOTUS:(Q104938488 Q77425296) 1345323010 209.081 288 4.806 731123231645182123 731117622786920538 1935 +1 1 0.079 0.079 -179.939 1.000 1.000 218.890 C13H16O5 [M + H]+ C13H17O5+ ZENJQNWOHJRSIM InChI=1S/C13H16O5/c1-16-11(5-4-8-14)6-7-12(17-2)9-13(10-15)18-3/h4-10H,1-3H3 2,4,7-trimethoxydeca-2,4,6,8-tetraenedial COC(=CC=C(C=C(C=O)OC)OC)C=CC=O 1.100 163046643 COCONUT:(CNP0328935);SUPERNATURAL:(SN0468276);PUBCHEM:(163046643) 3145730 253.107 288 4.807 731122278250519077 731117622824669278 1936 +1 2 0.080 0.080 -210.861 0.084 0.301 6.597 C17H21N5O3 [M + H]+ C17H22N5O3+ OZEWKYUJQWERGB InChI=1S/C17H21N5O3/c1-20-13-14(19-16(20)18-9-10-25-3)21(2)17(24)22(15(13)23)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19) 1-benzyl-8-[(2-methoxyethyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione CN1C2=C(N=C1NCCOC)N(C(=O)N(C2=O)CC3=CC=CC=C3)C 1.200 4416872 COCONUT:(CNP0367680);SUPERNATURAL:(SN0279059);PUBCHEM:(4416872) 3145730 344.171 289 4.809 731122767583191527 731117622862418018 1937 +1 1 0.025 0.025 -197.135 0.995 0.975 34.596 C14H18O7 [M + Na]+ C14H18NaO7+ HVVWZTWDBSEWIH InChI=1S/C14H18O7/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3/h4-6,15H,1-3,7-10H2 Pentaerythritol triacrylate C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C 1.100 19042 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00015022 NS00101983);HMDB:(HMDB0256254);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(19042);MESH:(19042);PUBCHEM:(19042);DSSTox:(DTXSID2025842);PUBMED:(null) 137527296078 321.095 289 4.809 731122617569713591 731117622900166758 1938 +1 1 0.111 0.111 -154.527 1.000 0.997 24.559 C21H38O9 [M + Na]+ C21H38NaO9+ ZIZPFHPMQYQCNP InChI=1S/C21H38O9/c1-18(2,30-17-16(26)15(25)14(24)12(10-22)29-17)11-5-7-19(3)13(23)6-8-20(4,27)21(19,28)9-11/h11-17,22-28H,5-10H2,1-4H3 CC12CCC(CC1(C(CCC2O)(C)O)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O -0.284 TeroMol:(TKC034128) 8388608 457.241 289 4.809 731122770041053681 731117622937915498 1939 +1 1 0.116 0.116 -202.086 1.000 1.000 205.608 C14H18O7 [M + H]+ C14H19O7+ OISDVNMXZAQWRT InChI=1S/C14H18O7/c1-4-20-12(16)14(18,13(17)21-5-2)9-6-10(15)8-11(7-9)19-3/h6-8,15,18H,4-5H2,1-3H3 1,3-diethyl 2-hydroxy-2-(3-hydroxy-5-methoxyphenyl)propanedioate CCOC(=O)C(C1=CC(=CC(=C1)OC)O)(C(=O)OCC)O 1.400 2750053 COCONUT:(CNP0027932);PUBCHEM:(2750053) 2097154 299.113 289 4.810 731122425797745445 731117622975664238 1940 +1 1 0.086 0.086 -196.259 1.000 0.980 107.537 C19H33NO11 [M + H]+ C19H34NO11+ CUGLCHILWZWHBG InChI=1S/C19H33NO11/c1-5-26-15-14(29-18-16(15)30-19(3,4)31-18)9(23)7-27-17-11(20-8(2)22)13(25)12(24)10(6-21)28-17/h9-18,21,23-25H,5-7H2,1-4H3,(H,20,22) N-[2-(2-{6-ethoxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}-2-hydroxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid CCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C -2.300 16397531;3295747;25426031;25426032 COCONUT:(CNP0338829);SUPERNATURAL:(SN0055761);PUBCHEM:(16397531 3295747 25426031 25426032) 3145730 452.213 289 4.813 731122436732296007 731117623013412978 1941 +1 3 0.050 0.050 -618.034 0.067 0.239 150.503 C26H34F3N5O6 [M + H]+ C26H35F3N5O6+ BNEDOCMZXPXXCZ InChI=1S/C26H34F3N5O6/c1-14-11-34(15(2)13-35)24(37)19-10-18(30-22(36)8-9-26(27,28)29)6-7-20(19)39-21(14)12-33(5)25(38)31-23-16(3)32-40-17(23)4/h6-7,10,14-15,21,35H,8-9,11-13H2,1-5H3,(H,30,36)(H,31,38) N-[(2S,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)OC1CN(C)C(=O)NC3=C(ON=C3C)C)C(C)CO 2.400 44202599;73756019;44483658;44484705;44488358;44488424;44489938;44492274;44492791 CHEBI:(126073 127613 129637 130146 126205 125826 128158);PUBCHEM:(44202599 73756019 44483658 44484705 44488358 44488424 44489938 44492274 44492791);PUBMED:(null) 98 570.254 289 4.813 731122429203520306 731117623055356022 1942 +1 1 0.164 0.164 -246.709 1.000 0.745 54.641 C21H37NO12 [M + H]+ C21H38NO12+ QAIKZJWGEPGBTJ InChI=1S/C21H37NO12/c1-2-13(24)22-7-5-3-4-6-8-31-10-12-15(26)17(28)19(30)21(33-12)34-20-18(29)16(27)14(25)11(9-23)32-20/h2,11-12,14-21,23,25-30H,1,3-10H2,(H,22,24) alpha-D-Galactopyranosyl 6-O-[6-(acryloylamino)hexyl]-alpha-D-glucopyranoside C=CC(=O)NCCCCCCOCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O -2.900 102271830;102271832 PUBCHEM:(102271830 102271832) 2 496.239 289 4.815 731122431099345723 731117623093104762 1943 +1 2 0.087 0.108 -472.840 0.441 0.011 56.972 C27H33NO13 [M + H]+ C27H34NO13+ DRYLFSKCXKHLKH InChI=1S/C27H33NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,6-7,9-11,13,16-17,19,21-23,26-27,29,32-34H,1,4-5,8,12H2,2H3,(H-,30,31,35,36)/p+1 1-(3-carboxypropyl)-5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-3-carboxylate COC(=O)C1=COC(C(C1C=CC2=CC(=C[N+](=C2)CCCC(=O)O)C(=O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O -0.400 24879108;24879109 TeroMol:(TKC020853);SUPERNATURAL:(SN0073838);MESH:(24879109);PUBCHEM:(24879108 24879109);LOTUS:(Q110187089 Q104987712);PUBMED:(null) 277872710 580.203 289 4.818 731122456084814725 731117623130853502 1944 +1 1 0.030 0.030 -267.325 0.917 1.000 81.951 C13H25F2N3O2 [M + Na]+ C13H25F2N3NaO2+ QDIFGOVUVTTXDP InChI=1S/C13H25F2N3O2/c1-16-13(17-10-12(14)15)18-6-4-11(5-7-18)20-9-3-8-19-2/h11-12H,3-10H2,1-2H3,(H,16,17) N-(2,2-difluoroethyl)-4-(3-methoxypropoxy)-N'-methylpiperidine-1-carboximidamide CN=C(NCC(F)F)N1CCC(CC1)OCCCOC 1.200 109509745 PUBCHEM:(109509745) 2 316.181 289 4.819 731122471796677542 731117623206350978 1945 +1 1 0.451 0.451 -134.720 1.000 1.000 68.171 C20H25NO4 [M + H]+ C20H26NO4+ FGYLDQIJAOCRJP InChI=1S/C20H25NO4/c1-21-10-9-14-12-17(24-3)19(22)20(25-4)18(14)16(21)11-13-5-7-15(23-2)8-6-13/h5-8,12,16,22H,9-11H2,1-4H3 6,8-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol CN1CCC2=CC(=C(C(=C2C1CC3=CC=C(C=C3)OC)OC)O)OC 3.300 14467188 PUBCHEM:(14467188) 2 344.186 289 4.822 731122348047932050 731117623244099718 1946 +1 1 0.666 0.917 -48.819 1.000 1.000 155.857 C19H23NO3 [M + H]+ C19H24NO3+ ZBKFZIUKXTWQTP InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3 Armepavine CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC 3.400 6920653;6920654;680292;98348;442169 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0222030);HMDB:(HMDB0242202);BloodExposome:(442169);CHEBI:(2826);SUPERNATURAL:(SN0465931);KEGG:(C09342);MESH:(98348 442169 680292);PUBCHEM:(6920653 6920654 680292 98348 442169);DSSTox:(DTXSID50955773 DTXSID701317364 DTXSID901318368);LOTUS:(Q27254354 Q27270078 Q27105839);PUBMED:(null);KNAPSACK:(ZBKFZIUKXTWQTP-UHFFFAOYSA-N) 137731506558 314.176 289 4.824 731122355341826739 731117623319597194 1947 +1 1 0.106 0.106 -396.441 0.998 0.905 85.674 C25H33NO13 [M + H]+ C25H34NO13+ SFGTUXIIHVODJF InChI=1S/C25H33NO13/c1-3-15-16(5-4-13-8-14(21(31)32)10-26(9-13)6-7-27)17(22(33)36-2)12-37-23(15)39-24-20(30)25(34,35)19(29)18(11-28)38-24/h3-5,8,10,12,15-16,18-20,23-24,27-30,34-35H,1,6-7,9,11H2,2H3,(H,31,32) COC(=O)C1=COC(C(C1C=CC2=CC(=CN(C2)CCO)C(=O)O)C=C)OC3C(C(C(C(O3)CO)O)(O)O)O -2.000 163164525;163164526;163164527;163164528;163164529;163164530 COCONUT:(CNP0466882);PUBCHEM:(163164525 163164526 163164527 163164528 163164529 163164530) 2097154 556.203 289 4.825 731122473713474506 731117623369928846 1948 +1 1 0.144 0.144 -280.678 0.997 0.996 50.493 C15H16O9 [M + H]+ C15H17O9+ FGFCJMPHDKRZBS InChI=1S/C15H16O9/c1-2-23-15(22)13(12(19)14(20)21)24-11(18)6-4-8-3-5-9(16)10(17)7-8/h3-7,12-13,16-17,19H,2H2,1H3,(H,20,21) 3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4-ethoxy-2-hydroxy-4-oxobutanoic acid CCOC(=O)C(C(C(=O)O)O)OC(=O)C=CC1=CC(=C(C=C1)O)O 0.800 101138941;162957728;162957729 COCONUT:(CNP0228672);SUPERNATURAL:(SN0084883);PUBCHEM:(101138941 162957728 162957729) 3145730 341.087 290 4.827 731122352267401896 731117623407677586 1949 +1 1 0.262 0.262 -154.489 1.000 1.000 216.248 C21H22O5 [M + H]+ C21H23O5+ BUWQOPHMYRXMLL InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one COC1=C(C=C(C=C1)C=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC 4.000 2272969;2272970;463904;1381237 COCONUT:(CNP0192909);NORMAN:(NS00009670);SUPERNATURAL:(SN0036098);PUBCHEM:(2272969 2272970 463904 1381237);DSSTox:(DTXSID00332757);PUBMED:(null) 137442361410 355.154 290 4.828 731122357770328766 731117623445426326 1950 +1 2 -Infinity -Infinity -272.242 0.276 0.189 85.517 C14H16N3O3 [M + K]+ C14H16KN3O3+ NLNRFRXBZBGGCG InChI=1S/C14H16N3O3/c1-13(2)7-10(14(3,4)17(13)20)6-5-9-8-15-12(19)16-11(9)18/h7-8H,1-4H3,(H2,15,16,18,19) [2,2,5,5-Tetramethyl-3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-yl)ethynyl]-3-pyrroline-1-yloxy]radical CC1(C=C(C(N1[O])(C)C)C#CC2=CNC(=O)NC2=O)C -0.100 101155542 PUBCHEM:(101155542) 2 313.083 290 4.829 731122362920934090 731117623487369370 1951 +1 1 0.070 0.070 -461.879 1.000 0.981 49.626 C25H33NO13 [M + Na]+ C25H33NNaO13+ SFGTUXIIHVODJF InChI=1S/C25H33NO13/c1-3-15-16(5-4-13-8-14(21(31)32)10-26(9-13)6-7-27)17(22(33)36-2)12-37-23(15)39-24-20(30)25(34,35)19(29)18(11-28)38-24/h3-5,8,10,12,15-16,18-20,23-24,27-30,34-35H,1,6-7,9,11H2,2H3,(H,31,32) COC(=O)C1=COC(C(C1C=CC2=CC(=CN(C2)CCO)C(=O)O)C=C)OC3C(C(C(C(O3)CO)O)(O)O)O -2.000 163164525;163164526;163164527;163164528;163164529;163164530 COCONUT:(CNP0466882);PUBCHEM:(163164525 163164526 163164527 163164528 163164529 163164530) 2097154 578.185 290 4.831 731127113704248280 731117623525118110 1952 +1 1 0.797 0.952 -15.228 1.000 0.500 174.239 C21H24O6 [M + H]+ C21H25O6+ CPJKKWDCUOOTEW InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3 Phillygenin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC 2.600 21722915;4166098;144093574;163002750;163002751;124302182;125038050;3083590;129215400;130319866;12314158;12314159;12314161;138114568 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0276676);NORMAN:(NS00097465);HMDB:(HMDB0256450);BloodExposome:(3083590);SUPERNATURAL:(SN0052035);MESH:(3083590);PUBCHEM:(21722915 4166098 144093574 163002750 163002751 124302182 125038050 3083590 129215400 130319866 12314158 12314159 12314161 138114568);DSSTox:(DTXSID80197588);LOTUS:(Q103817925 Q104967579 Q104401616 Q27269895 Q104967580);PUBMED:(null);KNAPSACK:(CPJKKWDCUOOTEW-UHFFFAOYSA-N) 137731768414 373.165 290 4.832 731122386920741588 731117623562866850 1953 +1 1 0.161 0.161 -411.687 0.496 0.633 10.334 C31H30N4O5 [M + H]+ C31H31N4O5+ GGXIYPDVQYNSEL InChI=1S/C31H30N4O5/c36-28(19-33-31(39)40-21-23-11-5-2-6-12-23)32-20-29(37)35-27(17-22-9-3-1-4-10-22)30(38)34-26-16-15-24-13-7-8-14-25(24)18-26/h1-16,18,27H,17,19-21H2,(H,32,36)(H,33,39)(H,34,38)(H,35,37) Z-Gly-Gly-Phe-bNA C1=CC=C(C=C1)CC(C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CNC(=O)CNC(=O)OCC4=CC=CC=C4 4.300 95566021 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(95566021) 67108866 539.229 290 4.833 731122390766918370 731117623646752938 1955 +1 1 0.050 0.050 -325.542 0.891 0.965 87.381 C20H37N3O13 [M + H]+ C20H38N3O13+ GRRNUXAQVGOGFE InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3 Destomysin CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N -6.600 154825180;134129613;124524088;124524089;124809074;124809075;124809078;124809080;157209529;53315786;53393586;160508452;160508454;76971015;76971016;16219464;5460094;118039329;118318030;129606984;129606985;134693050;23777801;58160574;124328800;124433112;101828545;52949613;96327587;96327588;162883446;162883447;162883448;162883449;162883450;162883451;162883452;162883453;162883454;162883455;125461706;125461707;125461708;20054887;20054942;146027508;146027509;94865124;94865125;146158568;76336793;145944872;89936880;92132533;56927709;56928061;91617579;139595130;139595131;3068367;25245467;502206;129010089;71571512;131632475;132062447;139026182;98048102;98048103;3659;13036911;35766;446111;46943429;93974294;117683867;90488914;44120020;57511216;138107201;138107735;138319323;24875318 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0034229);MiMeDB:(MMDBc0054515);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(20054942 35766 90488914 23777801 3659 56928061 131632475 20054887 134693050 446111 71571512);SUPERNATURAL:(SN0113569);MESH:(3659 35766 446111 502206 20054887 20054942 23777801 56928061 71571512 90488914 134693050);FooDB:(FDB012540);PUBCHEM:(154825180 134129613 124524088 124524089 124809074 124809075 124809078 124809080 157209529 53315786 53393586 160508452 160508454 76971015 76971016 16219464 5460094 118039329 118318030 129606984 129606985 134693050 23777801 58160574 124328800 124433112 101828545 52949613 96327587 96327588 162883446 162883447 162883448 162883449 162883450 162883451 162883452 162883453 162883454 162883455 125461706 125461707 125461708 20054887 20054942 146027508 146027509 94865124 94865125 146158568 76336793 145944872 89936880 92132533 56927709 56928061 91617579 139595130 139595131 3068367 25245467 502206 129010089 71571512 131632475 132062447 139026182 98048102 98048103 3659 13036911 35766 446111 46943429 93974294 117683867 90488914 44120020 57511216 138107201 138107735 138319323 24875318);COCONUT:(CNP0149473);NORMAN:(NS00011531);METACYC:(ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA CPD-25607 HYGROMYCIN-B);CHEBI:(57971 4454 16976);KEGG:(C01688 C01925);DSSTox:(DTXSID201016602 DTXSID7041045);LOTUS:(Q418735 Q105016388 Q105016381);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(GRRNUXAQVGOGFE-UHFFFAOYSA-N) 139577264510 528.238 290 4.833 731123000811660675 731117623604809894 1954 +1 1 0.532 0.532 -91.765 0.999 0.978 71.554 C27H36O12 [M + Na]+ C27H36NaO12+ NTFSDDAPJUZHPD InChI=1S/C27H36O12/c1-34-17-6-4-13(8-19(17)35-2)22(30)16-12-37-26(15(16)10-28)14-5-7-18(20(9-14)36-3)38-27-25(33)24(32)23(31)21(11-29)39-27/h4-9,15-16,21-33H,10-12H2,1-3H3 Tinosposide B COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC -0.200 21577103;101345606;162918190;162918191;73802912 COCONUT:(CNP0187537);SUPERNATURAL:(SN0254670);PUBCHEM:(21577103 101345606 162918190 162918191 73802912);LOTUS:(Q105185424) 271581186 575.210 290 4.833 731122400468343533 731117623684501678 1956 +1 1 0.068 0.068 -216.220 1.000 1.000 177.454 C16H10N2O5 [M + H]+ C16H11N2O5+ RJLAQNKPADLNMS InChI=1S/C16H10N2O5/c19-14(9-5-7-10(8-6-9)18(22)23)13-15(20)11-3-1-2-4-12(11)17-16(13)21/h1-8H,(H2,17,20,21) 4-Hydroxy-3-(4-nitrobenzoyl)-2(1H)-quinolinone C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])O 2.600 135687107 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(135687107);DSSTox:(DTXSID501009228) 137506062338 311.067 290 4.836 731122412736682755 731117623726444722 1957 +1 1 0.302 0.472 -59.866 1.000 1.000 51.187 C32H38O19 [M + H]+ C32H39O19+ LKVIDBLGZHMPCV InChI=1S/C32H38O19/c1-10-19(37)22(40)24(42)30(45-10)46-13-6-14(36)18-15(7-13)47-27(11-2-4-12(35)5-3-11)29(21(18)39)51-32-26(44)28(17(9-34)49-32)50-31-25(43)23(41)20(38)16(8-33)48-31/h2-7,10,16-17,19-20,22-26,28,30-38,40-44H,8-9H2,1H3 5-hydroxy-3-{[3-hydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O -2.100 51136541;75614575 COCONUT:(CNP0017102);NORMAN:(NS00097539);SUPERNATURAL:(SN0208260);PUBCHEM:(51136541 75614575);GNPS:(CCMSLIB00000845096 CCMSLIB00000847049) 3411970 727.208 290 4.836 731122413437131534 731117623768387766 1958 +1 1 0.525 0.525 -397.767 1.000 0.995 114.024 C29H44N2O9 [M + H]+ C29H45N2O9+ SZYZUPPKAILXTJ InChI=1S/C29H44N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,21-26,32-34H,11-12H2,1-7H3,(H2,30,36)(H,31,35) [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(C(=C(C1)C2O)OC)O)C)OC)OC(=O)N)C)C)O)OC 0.500 46881238;91437957 PUBCHEM:(46881238 91437957);PUBMED:(null) 66 565.313 290 4.837 731122449646558045 731117623806136506 1959 +1 1 0.029 0.029 -503.200 0.547 0.339 159.109 C22H34FNO11S [M + H]+ C22H35FNO11S+ SXFLYHDEKDBITE InChI=1S/C22H34FNO11S/c23-12-3-1-11(2-4-12)15(29)10-36-6-5-24-7-13(27)17(30)21(14(28)8-25)35-22-20(33)19(32)18(31)16(9-26)34-22/h1-4,13-14,16-22,24-28,30-33H,5-10H2 Nlfpc C1=CC(=CC=C1C(=O)CSCCNCC(C(C(C(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)F -2.800 3083351 MESH:(3083351);PUBCHEM:(3083351);DSSTox:(DTXSID40931369);PUBMED:(null) 137438953542 540.191 290 4.837 731122591430810868 731117623848079550 1960 +1 1 0.168 0.536 -52.641 1.000 1.000 39.470 C27H30O15 [M + H]+ C27H31O15+ JYXSWDCPHRTYGU InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 5-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O -0.600 21550431;21550432;21606527;163193148;5318756;53982040;134742848;134742849;22524326;14035324;162913280;162913281;162913282;162913283;162913284;162913285;162913286;162913287;162913288;162913289;162913290;162913291;162913292;162913293;162913294;162913295;162913296;162913297;162913298;25202803;46183702;139031079;139031089;11968665;11968666;148151872;44258745;44258811;44258812;57390614 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037426 HMDB0304608);MiMeDB:(MMDBc0033663);LIPIDMAPS:(LMPK12111672 LMPK12111739 LMPK12111740);SUPERNATURAL:(SN0179080);FooDB:(FDB016490 FDB093558);PUBCHEM:(21550431 21550432 21606527 163193148 5318756 53982040 134742848 134742849 22524326 14035324 162913280 162913281 162913282 162913283 162913284 162913285 162913286 162913287 162913288 162913289 162913290 162913291 162913292 162913293 162913294 162913295 162913296 162913297 162913298 25202803 46183702 139031079 139031089 11968665 11968666 148151872 44258745 44258811 44258812 57390614);GNPS:(CCMSLIB00000846712 CCMSLIB00000846403 CCMSLIB00000846709);COCONUT:(CNP0182333);NORMAN:(NS00097623);METACYC:(CPD1F-420);PLANTCYC:(CPD1F-420);CHEBI:(68882 68881 139409 189129);DSSTox:(DTXSID101184278 DTXSID90946741);LOTUS:(Q105137262 Q23058972 Q105137259 Q115949726 Q105137261 Q105137263 Q105137257 Q76513280 Q27137237 Q105137260 Q27137238 Q104389503 Q23049792);YMDB:(YMDB01723);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JYXSWDCPHRTYGU-UHFFFAOYSA-N) 141519427706 595.166 290 4.839 731122450502196072 731117623885828290 1961 +1 4 0.136 0.245 -390.729 0.017 0.034 50.276 C22H24ClFN4O4 [M + H]+ C22H25ClFN4O4+ UPRBZWYTFAVTJS InChI=1S/C22H25ClFN4O4/c1-30-20-13-19-16(12-21(20)32-8-2-5-28(29)6-9-31-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14,29H,2,5-10H2,1H3,(H,25,26,27)/q+1 N-(3-chloro-4-fluorophenyl)-6-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]-7-methoxyquinazolin-4-amine COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCC[N+]4(CCOCC4)O 3.600 137553842 CHEBI:(143397);PUBCHEM:(137553842) 34 463.154 291 4.842 731123242818807993 731117623927771334 1962 +1 1 0.366 0.366 -78.127 1.000 0.500 100.911 C22H32O13 [M + H3N + H]+ C22H36NO13+ NUPDNAYTDRTFOD InChI=1S/C22H32O13/c1-3-4-9-5-10(31-2)20(35-22-19(30)17(28)15(26)13(8-24)34-22)11(6-9)32-21-18(29)16(27)14(25)12(7-23)33-21/h3,5-6,12-19,21-30H,1,4,7-8H2,2H3 2-(hydroxymethyl)-6-[2-methoxy-4-(prop-2-en-1-yl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]oxane-3,4,5-triol COC1=C(C(=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.400 15714546;102416561;162914803 COCONUT:(CNP0183900);SUPERNATURAL:(SN0255681);PUBCHEM:(15714546 102416561 162914803);LOTUS:(Q105185975) 271581186 522.219 291 4.843 731122455677967217 731117623965520074 1963 +1 1 0.056 0.056 -140.142 1.000 1.000 249.163 C14H16O4 [M + H]+ C14H17O4+ IKGSJDIGQRJKDN InChI=1S/C14H16O4/c1-9(15)6-7-11-10(2)14(18-5)13(17-4)8-12(11)16-3/h8H,1-5H3 Antrocamphin B CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=O)C 2.500 16737473 COCONUT:(CNP0176944);SUPERNATURAL:(SN0147877);PUBCHEM:(16737473);DSSTox:(DTXSID201031416);LOTUS:(Q16829067);PUBMED:(null);KNAPSACK:(IKGSJDIGQRJKDN-UHFFFAOYSA-N) 137710534738 249.112 291 4.843 731122443740978002 731117624007463118 1964 +1 1 0.069 0.069 -248.723 1.000 0.905 98.642 C18H33NO7 [M + H]+ C18H34NO7+ OQMXEAHISKZZGG InChI=1S/C18H33NO7/c1-8-23-17(22)25-13(4)24-15(20)10-14(9-12(2)3)11-19-16(21)26-18(5,6)7/h12-14H,8-11H2,1-7H3,(H,19,21) 3-(Tert-butoxycarbonylamino-methyl)-5-methyl-hexanoic acid 1-ethyloxycarbonyloxy-ethyl ester CCOC(=O)OC(C)OC(=O)CC(CC(C)C)CNC(=O)OC(C)(C)C 3.900 72369229;59729488 PUBCHEM:(72369229 59729488) 2 376.234 291 4.844 731122475139537877 731117624049406162 1965 +1 1 0.264 0.622 -37.573 1.000 0.996 73.575 C28H38O13 [M + H3N + H]+ C28H42NO13+ PACBNJFGEWTGCE InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3 3,3',4,4',5,5',9,9'-Octahydroxy-2,7'-Cyclolignan; (7'S,8R,8'R)-Form, 3,3',5,5'-Tetra-Me Ether, 9-O-β-D-Glucopyranoside COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O)CO 0.400 74256819;162985712;162985713;162985714;162985715;98642927;98642928;10438246;71716979;93472806;93472808;93472809;24121292 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0258204);HMDB:(HMDB0041148);CHEBI:(191589);SUPERNATURAL:(SN0279820);FooDB:(FDB021034);PUBCHEM:(74256819 162985712 162985713 162985714 162985715 98642927 98642928 10438246 71716979 93472806 93472808 93472809 24121292);LOTUS:(Q105204362 Q105204357 Q105204360);GNPS:(CCMSLIB00000846911 CCMSLIB00000846292);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858787946 600.266 291 4.844 731122476804676577 731117624087154902 1966 +1 1 0.317 0.317 -79.295 0.946 0.000 39.383 C16H26O7 [M + Na]+ C16H26NaO7+ HFZMEUJVXAHGHG InChI=1S/C16H26O7/c1-9(2)6-11(18)7-10(3)4-5-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,12-17,19-21H,5,7-8H2,1-3H3 2,6-dimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-2,6-dien-4-one CC(=CC(=O)CC(=CCOC1C(C(C(C(O1)CO)O)O)O)C)C 0.060 14527022;72732499 COCONUT:(CNP0270553);TeroMol:(TKC020076);SUPERNATURAL:(SN0124574);PUBCHEM:(14527022 72732499);LOTUS:(Q105027648) 279969794 353.158 291 4.844 731122459436063634 731117624124903642 1967 +1 1 0.540 0.540 -70.914 0.987 0.977 32.648 C22H32O13 [M + Na]+ C22H32NaO13+ NUPDNAYTDRTFOD InChI=1S/C22H32O13/c1-3-4-9-5-10(31-2)20(35-22-19(30)17(28)15(26)13(8-24)34-22)11(6-9)32-21-18(29)16(27)14(25)12(7-23)33-21/h3,5-6,12-19,21-30H,1,4,7-8H2,2H3 2-(hydroxymethyl)-6-[2-methoxy-4-(prop-2-en-1-yl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]oxane-3,4,5-triol COC1=C(C(=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.400 15714546;102416561;162914803 COCONUT:(CNP0183900);SUPERNATURAL:(SN0255681);PUBCHEM:(15714546 102416561 162914803);LOTUS:(Q105185975) 271581186 527.174 291 4.844 731126046652329020 731117624162652382 1968 +1 1 0.945 0.955 -16.804 1.000 1.000 145.572 C15H12O6 [M + H]+ C15H13O6+ PADQINQHPQKXNL InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H Katuranin C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 1.800 118855455;9838882;9904033;101888111;70886510;25244967;11449086;59574961;662;122850 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030847);MiMeDB:(MMDBc0052882);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(662 118855455 122850);LIPIDMAPS:(LMPK12140720);SUPERNATURAL:(SN0279864);MESH:(662 122850 118855455);FooDB:(FDB002806 FDB012431);PUBCHEM:(118855455 9838882 9904033 101888111 70886510 25244967 11449086 59574961 662 122850);GNPS:(CCMSLIB00003136126);COCONUT:(CNP0230258);METACYC:(DIHYDROKAEMPFEROL-CMPD CPD-15886 CPD0-2273);PLANTCYC:(DIHYDROKAEMPFEROL-CMPD);CHEBI:(15401 57294 139432);KEGG:(C00974);DSSTox:(DTXSID50274279 DTXSID8075411);LOTUS:(Q956217 Q104399946 Q105204425 Q82003655);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(PADQINQHPQKXNL-UHFFFAOYSA-N) 141590403454 289.071 291 4.845 731122469141683098 731117624288481506 1969 +1 1 0.050 0.050 -386.114 1.000 1.000 31.803 C17H22N2O5S [M + H]+ C17H23N2O5S+ HTEPICDCVMJOSJ InChI=1S/C17H22N2O5S/c1-2-3-12-24-14-4-6-15(7-5-14)25(22,23)13-17(16(20)19-21)8-10-18-11-9-17/h4-7,18,21H,8-13H2,1H3,(H,19,20) beta-Sulfone piperidine hydroxamate, 2a CC#CCOC1=CC=C(C=C1)S(=O)(=O)CC2(CCNCC2)C(=O)NO 0.400 44143475 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44143475);PUBMED:(null) 16777282 367.132 291 4.847 731122472698452914 731117624330424550 1970 +1 1 0.066 0.066 -434.334 0.992 0.956 36.637 C22H27NO10 [M + H]+ C22H28NO10+ BPVDJXUNJWJXMH InChI=1S/C22H27NO10/c1-12(24)29-11-18-20(30-13(2)25)21(31-14(3)26)19(22(33-18)32-15(4)27)23-10-16-6-8-17(28-5)9-7-16/h6-10,18-22H,11H2,1-5H3 [3,4,6-tris(acetyloxy)-5-{[(4-methoxyphenyl)methylidene]amino}oxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC(=O)C)N=CC2=CC=C(C=C2)OC)OC(=O)C)OC(=O)C 1.100 124763875;40493473;40493474;40493475;161451358;146029329;70841886;70841890;26917452;26917453;29983011;153580061;71771835;93090119;68397203;45039720;98099466;98099467;98099469;13192068;238135;27817516;27836450;90049666;90359620;2825774 COCONUT:(CNP0370589);SUPERNATURAL:(SN0032140);PUBCHEM:(124763875 40493473 40493474 40493475 161451358 146029329 70841886 70841890 26917452 26917453 29983011 153580061 71771835 93090119 68397203 45039720 98099466 98099467 98099469 13192068 238135 27817516 27836450 90049666 90359620 2825774) 3145730 466.171 291 4.851 731126050150378578 731117624380756202 1971 +1 1 0.481 0.564 -25.647 1.000 1.000 95.901 C26H28O14 [M + H]+ C26H29O14+ MPUWFKYDUGBWJT InChI=1S/C26H28O14/c27-7-16-20(34)21(35)25(40-26-22(36)19(33)14(32)8-37-26)24(39-16)18-12(30)5-11(29)17-13(31)6-15(38-23(17)18)9-1-3-10(28)4-2-9/h1-6,14,16,19-22,24-30,32-36H,7-8H2 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O -1.300 21550785;101406315;163191226;162980503;162980504;162980505;162980506;73157712;11972300;44257687;44257696 COCONUT:(CNP0252561);LIPIDMAPS:(LMPK12110231 LMPK12110240);SUPERNATURAL:(SN0232113);PUBCHEM:(21550785 101406315 163191226 162980503 162980504 162980505 162980506 73157712 11972300 44257687 44257696);LOTUS:(Q104387054 Q105169762 Q105169761 Q105169758);KNAPSACK:(MPUWFKYDUGBWJT-UHFFFAOYSA-N) 2419064850 565.156 291 4.852 731122485067455468 731117624422699246 1972 +1 1 0.645 0.743 -28.882 1.000 1.000 110.304 C27H30O14 [M + H]+ C27H31O14+ LYGPBZVKGHHTIE InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O -0.900 86289610;86289611;53486256;5282151;154497678;129661210;129724121;162848609;162848610;162848611;162848612;162848613;125121083;125121084;20055288;5874704;25068592;99865620;45923826;131706646;24211988;98072941;98072942;98072945;98072947;46878536;49802542;44257669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0259860);BloodExposome:(5282151 129724121 129661210 53486256 20055288 5874704);LIPIDMAPS:(LMPK12110213);SUPERNATURAL:(SN0218714);MESH:(5282151 5874704 20055288 129661210);FooDB:(FDB021638);PUBCHEM:(86289610 86289611 53486256 5282151 154497678 129661210 129724121 162848609 162848610 162848611 162848612 162848613 125121083 125121084 20055288 5874704 25068592 99865620 45923826 131706646 24211988 98072941 98072942 98072945 98072947 46878536 49802542 44257669);COCONUT:(CNP0110327);NORMAN:(NS00035746);METACYC:(VITEXIN-2-O-B-L-RHAMNOSIDE);PLANTCYC:(VITEXIN-2-O-B-L-RHAMNOSIDE);CHEBI:(82682 32298 60013 78636);KEGG:(C12628);DSSTox:(DTXSID20215119);LOTUS:(Q27156205 Q27114859 Q105159306 Q105159303 Q105159305 Q104392422 Q104252501);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LYGPBZVKGHHTIE-UHFFFAOYSA-N) 140449810814 579.172 291 4.853 731122492118080503 731117624473030898 1973 +1 1 0.062 0.062 -220.426 1.000 1.000 103.071 C19H33NO10 [M + H]+ C19H34NO10+ FTNLNPUXJSZBST InChI=1S/C19H33NO10/c1-5-6-24-7-8-25-9-10-26-19-16(20)18(29-14(4)23)17(28-13(3)22)15(30-19)11-27-12(2)21/h15-19H,5-11,20H2,1-4H3 [(3R,6R)-3,4-diacetyloxy-5-amino-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CCCOCCOCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)N -0.500 70854487 PUBCHEM:(70854487) 2 436.219 291 4.853 731122499802045465 731117624514973942 1974 +1 1 0.028 0.028 -383.182 1.000 0.998 110.947 C29H34O10 [M + K]+ C29H34KO10+ SFNDPSZTMBDOIN InChI=1S/C29H34O10/c30-14-21-24(33)26(35)23(32)20(38-21)3-1-2-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)29-28(37)27(36)25(34)22(15-31)39-29/h1-2,4-7,10-13,20-37H,3,14-15H2 2-(Hydroxymethyl)-6-[3-[4-[2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxane-3,4,5-triol C1=CC(=CC=C1C=CCC2C(C(C(C(O2)CO)O)O)O)C#CC3=CC=C(C=C3)C4C(C(C(C(O4)CO)O)O)O 0.200 86731890;123665285;123959767;90238209 PUBCHEM:(86731890 123665285 123959767 90238209) 2 581.177 291 4.854 731122564511767692 731117624552722682 1975 +1 1 0.126 0.126 -237.754 0.999 0.998 55.098 C17H20O12 [M + H]+ C17H21O12+ XQQYFEOTBHJJDK InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26) 2-O-sinapoyl-D-glucarate(2-) COC1=CC(=CC(=C1O)OC)C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O -0.900 45479593;24798704 PUBCHEMANNOTATIONBIO;METACYC:(O-SINAPOYLGLUCARATE);PLANTCYC:(O-SINAPOYLGLUCARATE);CHEBI:(49198 58793);PUBCHEM:(45479593 24798704);PUBCHEMANNOTATIONDRUG 50464802 417.104 291 4.855 731122503165877284 731117624594665726 1976 +1 1 0.599 0.599 -111.731 1.000 1.000 75.324 C11H12O6 [M + H]+ C11H13O6+ MXHKJQTYOAFPBY InChI=1S/C11H12O6/c12-5-7(13)6-17-11(16)9-4-2-1-3-8(9)10(14)15/h1-4,7,12-13H,5-6H2,(H,14,15) 2-[(2,3-Dihydroxypropoxy)carbonyl]benzoate C1=CC=C(C(=C1)C(=O)O)C(=O)OCC(CO)O 0.204 3015171;18466339;92938863;92938864 NORMAN:(NS00051464);PUBCHEM:(3015171 18466339 92938863 92938864);DSSTox:(DTXSID20968335 DTXSID90946908) 137439215618 241.071 291 4.856 731122504193481775 731117624636608770 1977 +1 1 0.032 0.032 -181.177 1.000 1.000 184.818 C13H14O3 [M + H]+ C13H15O3+ HZIQVOBBWHKQIJ InChI=1S/C13H14O3/c14-12(7-4-8-13(15)16)10-9-11-5-2-1-3-6-11/h1-6,8-10,12,14H,7H2,(H,15,16) 5-hydroxy-7-phenylhepta-2,6-dienoic acid C1=CC=C(C=C1)C=CC(CC=CC(=O)O)O 2.000 129710783;162860050;162860051;12227671 COCONUT:(CNP0123014);SUPERNATURAL:(SN0139584);PUBCHEM:(129710783 162860050 162860051 12227671) 3145730 219.102 291 4.856 731122507053997125 731117624678551814 1978 +1 1 0.865 0.865 -26.252 1.000 1.000 159.188 C25H26O13 [M + H]+ C25H27O13+ LDVNKZYMYPZDAI InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O -2.100 95223182;95223183;95223184;95223185;154828302;21576179;21576180;21576181;102577495;102577496;124871236;124871237;129539804;129539805;14427338;137333856;137333857;137333858;124462690;162938754;162938755;162938756;162938757;162938758;162938759;162938760;162938761;162938762;162938763;162938764;162938765;162938766;162938767;162938768;162938769;162938770;99645662;46240560;46240561;10918510;10951585;183905;12083521;122391238;49794095;49794096;49794097;49794098;44182780;44257660;44257694;44257695;138392192 COCONUT:(CNP0209010);HMDB:(HMDB0301879);CHEBI:(142907 131754 142912 169235 142908);LIPIDMAPS:(LMPK12110204 LMPK12110238 LMPK12110239);SUPERNATURAL:(SN0202767);FooDB:(FDB001563);PUBCHEM:(95223182 95223183 95223184 95223185 154828302 21576179 21576180 21576181 102577495 102577496 124871236 124871237 129539804 129539805 14427338 137333856 137333857 137333858 124462690 162938754 162938755 162938756 162938757 162938758 162938759 162938760 162938761 162938762 162938763 162938764 162938765 162938766 162938767 162938768 162938769 162938770 99645662 46240560 46240561 10918510 10951585 183905 12083521 122391238 49794095 49794096 49794097 49794098 44182780 44257660 44257694 44257695 138392192);DSSTox:(DTXSID601113385);LOTUS:(Q105150392 Q105150401 Q105150395 Q105150393 Q105150397 Q105150400 Q105150402 Q105150394 Q105150403);GNPS:(CCMSLIB00000846202 CCMSLIB00000846878 CCMSLIB00000579252);PUBMED:(null);KNAPSACK:(LDVNKZYMYPZDAI-UHFFFAOYSA-N) 140394893434 535.145 291 4.856 731122581301566664 731117624716300554 1979 +1 8 -Infinity -Infinity -424.716 0.013 0.028 86.453 C39H22O7 [M + K]+ C39H22KO7+ UBJWAYVWKGWPPR InChI=1S/C39H22O7/c1-45-29-18-26-31-24(34(29)41)14-12-23(20-10-6-3-7-11-20)33(31)37(43)39(26)27-16-21-17-28(40)35(42)32-22(19-8-4-2-5-9-19)13-15-25(30(21)32)36(27)46-38(39)44/h2-18,40-41H,1H3 5',6-dihydroxy-7-methoxy-3,3'-diphenyl-4',9'-dihydro-2H-spiro[acenaphthylene-1,8'-phenaleno[1,2-b]furan]-2,4',9'-trione COC1=C(C2=C3C(=C1)C4(C5=C(C6=C7C(=C5)C=C(C(=O)C7=C(C=C6)C8=CC=CC=C8)O)OC4=O)C(=O)C3=C(C=C2)C9=CC=CC=C9)O 7.800 162942968;162942969 COCONUT:(CNP0213297);SUPERNATURAL:(SN0365837);PUBCHEM:(162942968 162942969) 3145730 641.099 291 4.857 731122994226603325 731117624758243598 1980 +1 1 0.613 0.749 -38.607 1.000 1.000 57.531 C27H30O14 [M + Na]+ C27H30NaO14+ LYGPBZVKGHHTIE InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O -0.900 86289610;86289611;53486256;5282151;154497678;129661210;129724121;162848609;162848610;162848611;162848612;162848613;125121083;125121084;20055288;5874704;25068592;99865620;45923826;131706646;24211988;98072941;98072942;98072945;98072947;46878536;49802542;44257669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0259860);BloodExposome:(5282151 129724121 129661210 53486256 20055288 5874704);LIPIDMAPS:(LMPK12110213);SUPERNATURAL:(SN0218714);MESH:(5282151 5874704 20055288 129661210);FooDB:(FDB021638);PUBCHEM:(86289610 86289611 53486256 5282151 154497678 129661210 129724121 162848609 162848610 162848611 162848612 162848613 125121083 125121084 20055288 5874704 25068592 99865620 45923826 131706646 24211988 98072941 98072942 98072945 98072947 46878536 49802542 44257669);COCONUT:(CNP0110327);NORMAN:(NS00035746);METACYC:(VITEXIN-2-O-B-L-RHAMNOSIDE);PLANTCYC:(VITEXIN-2-O-B-L-RHAMNOSIDE);CHEBI:(82682 32298 60013 78636);KEGG:(C12628);DSSTox:(DTXSID20215119);LOTUS:(Q27156205 Q27114859 Q105159306 Q105159303 Q105159305 Q104392422 Q104252501);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LYGPBZVKGHHTIE-UHFFFAOYSA-N) 140449810814 601.154 292 4.860 731122677606981513 731117624921821470 1984 +1 1 0.050 0.050 -355.337 0.933 0.755 97.696 C21H37N5O10 [M + Na]+ C21H37N5NaO10+ SHXBHCYESNABLQ InChI=1S/C21H37N5O10/c1-8(2)14(21(35)36)24-17(31)9(3)22-19(33)15(10(4)28)26-20(34)16(11(5)29)25-18(32)13(7-27)23-12(6)30/h8-11,13-16,27-29H,7H2,1-6H3,(H,22,33)(H,23,30)(H,24,31)(H,25,32)(H,26,34)(H,35,36) Ac-Ser-Thr-Thr-Ala-Val-OH CC(C)C(C(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C -2.800 446831 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(446831) 16777218 542.245 292 4.860 731122728806850824 731117624967958818 1985 +1 1 0.373 0.373 -237.274 0.999 0.950 58.160 C18H25NO3 [M + H]+ C18H26NO3+ HNVLGLZKPXAGLT InChI=1S/C18H25NO3/c1-16(2)6-12-11(13(20)7-16)5-18(10-19-12)14(21)8-17(3,4)9-15(18)22/h11H,5-10H2,1-4H3 5',5',7,7-tetramethylspiro[4,4a,6,8-tetrahydro-2H-quinoline-3,2'-cyclohexane]-1',3',5-trione CC1(CC2=NCC3(CC2C(=O)C1)C(=O)CC(CC3=O)(C)C)C 1.300 6924697 PUBCHEM:(6924697) 2 304.191 292 4.861 731122730325188884 731117625009901862 1986 +1 1 0.311 0.311 -283.247 1.000 0.004 150.304 C19H31NO10 [M + H]+ C19H32NO10+ GPEJELUDKHFAIJ InChI=1S/C19H31NO10/c21-8-13-16(26)17(27)18(28)19(30-13)29-9-12(23)15(25)14(24)11(22)7-20-6-10-4-2-1-3-5-10/h1-5,11-28H,6-9H2 1-(benzylamino)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-2,3,4,5-tetrol C1=CC=C(C=C1)CNCC(C(C(C(COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O -3.500 53850145;53850146;57112614 PUBCHEM:(53850145 53850146 57112614) 2 434.203 292 4.864 731122594526207233 731117625060233514 1987 +1 1 0.423 0.628 -43.776 0.991 0.628 40.393 C19H28O10 [M + Na]+ C19H28NaO10+ GZSQKOFXMZDKPV InChI=1S/C19H28O10/c20-9-19(25)10-28-18(16(19)24)27-8-12-13(21)14(22)15(23)17(29-12)26-7-6-11-4-2-1-3-5-11/h1-5,12-18,20-25H,6-10H2 Icariside D1 C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)(CO)O -1.900 101936057;162935919;162935920;162935921;56776299;13893574;13893575 COCONUT:(CNP0206016);HMDB:(HMDB0303758);SUPERNATURAL:(SN0119672);FooDB:(FDB020703);PUBCHEM:(101936057 162935919 162935920 162935921 56776299 13893574 13893575);LOTUS:(Q105024589 Q105024590 Q105024588);GNPS:(CCMSLIB00000853856);PUBMED:(null);KNAPSACK:(GZSQKOFXMZDKPV-UHFFFAOYSA-N) 808456282 439.158 292 4.865 731122598816980252 731117625102176558 1988 +1 4 0.033 0.074 -574.461 0.015 0.015 59.289 C38H53N3O11 [M + K]+ C38H53KN3O11+ OEFKUSIJCWDSAC InChI=1S/C38H53N3O11/c1-7-41-17-35(18-51-33(45)21-10-8-9-11-24(21)40-27(43)14-19(2)32(39)44)13-12-26(49-5)37-23-15-22-25(48-4)16-36(46,28(23)29(22)52-20(3)42)38(47,34(37)41)31(50-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,46-47H,7,12-18H2,1-6H3,(H2,39,44)(H,40,43) [4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-(3-carbamoyl-3-methylpropanamido)benzoate CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)N 0.800 162899219;162899220 COCONUT:(CNP0167046);TeroMol:(TKC169819);SUPERNATURAL:(SN0263040);PUBCHEM:(162899219 162899220);LOTUS:(Q105190228) 279969794 766.329 292 4.866 731122998009865551 731117625144119602 1989 +1 1 0.113 0.213 -47.856 1.000 0.976 34.123 C26H28O14 [M + Na]+ C26H28NaO14+ MPUWFKYDUGBWJT InChI=1S/C26H28O14/c27-7-16-20(34)21(35)25(40-26-22(36)19(33)14(32)8-37-26)24(39-16)18-12(30)5-11(29)17-13(31)6-15(38-23(17)18)9-1-3-10(28)4-2-9/h1-6,14,16,19-22,24-30,32-36H,7-8H2 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O -1.300 21550785;101406315;163191226;162980503;162980504;162980505;162980506;73157712;11972300;44257687;44257696 COCONUT:(CNP0252561);LIPIDMAPS:(LMPK12110231 LMPK12110240);SUPERNATURAL:(SN0232113);PUBCHEM:(21550785 101406315 163191226 162980503 162980504 162980505 162980506 73157712 11972300 44257687 44257696);LOTUS:(Q104387054 Q105169762 Q105169761 Q105169758);KNAPSACK:(MPUWFKYDUGBWJT-UHFFFAOYSA-N) 2419064850 587.138 292 4.867 731122695529242678 731117625181868342 1990 +1 1 0.172 0.172 -94.450 1.000 1.000 152.839 C18H39NO4 [M + H]+ C18H40NO4+ BDLVWUJANASKHJ InChI=1S/C18H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)18(23)17(22)15(19)14-20/h15-18,20-23H,2-14,19H2,1H3 4,5-Dihydroxysphinganine CCCCCCCCCCCCCC(C(C(C(CO)N)O)O)O 3.500 129720523;101614136 PUBCHEM:(129720523 101614136) 2 334.296 292 4.867 731122701963305070 731117625219617082 1991 +1 1 0.604 0.770 -34.718 1.000 1.000 63.057 C27H30O16 [M + H]+ C27H31O16+ FYBMGZSDYDNBFX InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O -0.700 5491657;14034827;14034832;137333874;101630468;162926521;162926522;162926523;162926524;162926525;162926526;162926527;162926528;162926529;162926530;162926531;5748416;155289774;141643498;139031045;49842512;44259099;44259147 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037933);LIPIDMAPS:(LMPK12112049 LMPK12112097);SUPERNATURAL:(SN0098592);MESH:(5748416);FooDB:(FDB017096);PUBCHEM:(5491657 14034827 14034832 137333874 101630468 162926521 162926522 162926523 162926524 162926525 162926526 162926527 162926528 162926529 162926530 162926531 5748416 155289774 141643498 139031045 49842512 44259099 44259147);GNPS:(CCMSLIB00004679290);COCONUT:(CNP0196290);CHEBI:(191425 143037);DSSTox:(DTXSID60151840 DTXSID70952123);LOTUS:(Q105004402 Q83018386 Q63393010 Q23466211 Q105004400 Q115949684 Q105004401);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FYBMGZSDYDNBFX-UHFFFAOYSA-N) 140445225086 611.162 292 4.867 731122999729530221 731117625257365822 1992 +1 1 0.562 0.562 -112.508 1.000 0.963 34.400 C16H15NO3 [M + H]+ C16H16NO3+ YJZMWAPBBIMKSU InChI=1S/C16H15NO3/c18-15(19)11-8-12-6-9-14(10-7-12)17-16(20)13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,17,20)(H,18,19) 3-{4-[(Phenylcarbonyl)amino]phenyl}propanoic acid C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)CCC(=O)O 3.003 17341529 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(17341529);PUBMED:(null) 16777282 270.113 292 4.872 731122676625514365 731117625299308866 1993 +1 1 0.062 0.062 -216.607 1.000 1.000 71.576 C14H17NO5 [M + H]+ C14H18NO5+ DOSKSHKTBXZHLU InChI=1S/C14H17NO5/c1-3-15(4-2)14(17)8-18-11-6-13-12(19-9-20-13)5-10(11)7-16/h5-7H,3-4,8-9H2,1-2H3 N,N-diethyl-2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetamide CCN(CC)C(=O)COC1=CC2=C(C=C1C=O)OCO2 1.400 61613814 PUBCHEM:(61613814) 2 280.119 292 4.872 731122681281191851 731117625374806342 1994 +1 1 0.508 0.703 -167.177 1.000 1.000 69.859 C13H15NO6 [M + H]+ C13H16NO6+ MFFFBNAPQRDRQW InChI=1S/C13H15NO6/c1-19-12(17)10(7-11(15)16)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,15,16) 3-{[(Benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid COC(=O)C(CC(=O)O)NC(=O)OCC1=CC=CC=C1 0.900 4083800;53229916;7021782;7021783 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4083800 53229916 7021782 7021783);DSSTox:(DTXSID80427397) 137506062338 282.098 293 4.878 731122732967600415 731117625450303822 1997 +1 1 0.524 0.645 -66.266 1.000 1.000 76.544 C28H32O16 [M + H]+ C28H33O16+ PNBMEXOTFKNHLQ InChI=1S/C28H32O16/c1-39-12-6-13(32)17-14(7-12)40-24(10-2-4-11(31)5-3-10)25(20(17)35)43-28-26(22(37)19(34)16(9-30)42-28)44-27-23(38)21(36)18(33)15(8-29)41-27/h2-7,15-16,18-19,21-23,26-34,36-38H,8-9H2,1H3 Rhamnocitrin 3-Glucosyl-(1->2)-Galactoside COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O -0.600 163084805;14132384;14132385;45359931;44259541 COCONUT:(CNP0395600);LIPIDMAPS:(LMPK12112559);SUPERNATURAL:(SN0289937);PUBCHEM:(163084805 14132384 14132385 45359931 44259541);LOTUS:(Q105211859);GNPS:(CCMSLIB00000846738 CCMSLIB00000847506 CCMSLIB00000847505);KNAPSACK:(PNBMEXOTFKNHLQ-UHFFFAOYSA-N) 2419068946 625.178 293 4.879 731122611290840430 731117625488052562 1998 +1 1 0.563 0.563 -255.110 1.000 1.000 183.930 C14H17NO7 [M + H]+ C14H18NO7+ FTLVJOVZLDLKLZ InChI=1S/C14H17NO7/c1-4-19-11-8-7-22-14(16)9(8)10(15(17)18)12(20-5-2)13(11)21-6-3/h4-7H2,1-3H3 4,5,6-Triethoxy-7-nitrophthalide CCOC1=C(C(=C(C2=C1COC2=O)[N+](=O)[O-])OCC)OCC 2.200 6452177 NORMAN:(NS00031984);PUBCHEM:(6452177);DSSTox:(DTXSID60198159) 137439215618 312.109 293 4.879 731122753028956526 731117625567744346 2000 +1 1 0.812 0.889 -7.606 1.000 1.000 93.210 C15H10O7 [M + H]+ C15H11O7+ REFJWTPEDVJJIY InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H Quercetin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 1.367 21600688;5280343;101792073;101792074;162641822;156767820;156767821;156767823;88462991;59574960;130367129;46906036;91069955;12305312;49849859;49849860 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0005794);MiMeDB:(MMDBc0031154);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5284452 5280343);LIPIDMAPS:(LMPK12110004);SUPERNATURAL:(SN0322960);HSDB:(117-39-5);MESH:(5280343);FooDB:(FDB011904);PUBCHEM:(21600688 5280343 101792073 101792074 162641822 156767820 156767821 156767823 88462991 59574960 130367129 46906036 91069955 12305312 49849859 49849860);GNPS:(CCMSLIB00000077221 CCMSLIB00004684190 CCMSLIB00000077171);COCONUT:(CNP0103504);NORMAN:(NS00001142);METACYC:(2-METHYL-BUTANOYL-DIHYDROLIPOYL-E2 CPD-520 SMA-0000263 SMA-0000266 SMA-0000631);PLANTCYC:(CPD-520);CHEBI:(16243 57694);KEGG:(C00389);DSSTox:(DTXSID4021218 DTXSID9021219);LOTUS:(Q409478);YMDB:(YMDB01777);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(REFJWTPEDVJJIY-UHFFFAOYSA-N) 141724949374 303.051 293 4.882 731122595088243985 731117625605493086 2001 +1 1 0.396 0.396 -122.453 1.000 1.000 124.696 C15H8O7 [M + H]+ C15H9O7+ LUTYTNLPIUCKBJ InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H Norwedelolactone C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O 2.100 5489605 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0171231);BloodExposome:(5489605);CHEBI:(191036);LIPIDMAPS:(LMPK12090041);SUPERNATURAL:(SN0215977);MESH:(5489605);PUBCHEM:(5489605);DSSTox:(DTXSID00214968);LOTUS:(Q72461994);PUBMED:(null);KNAPSACK:(LUTYTNLPIUCKBJ-UHFFFAOYSA-N) 139878989942 301.035 293 4.885 731122612142284164 731117625643241826 2002 +1 1 0.750 0.850 -15.158 1.000 0.986 74.550 C21H20O12 [M + H]+ C21H21O12+ OVSQVDMCBVZWGM InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 Hyperin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 0.400 51521831;51538333;67964649;94005022;5280804;5281643;5318390;5318574;5320845;5378597;51402807;134508329;22524459;69916445;102386402;162911731;162911732;162911733;162911734;162911735;162911736;162911737;6455156;5742688;89718967;140870744;92218159;25079947;25203368;45933929;60093724;148842048;90657624;71718904;93090065;132033982;24211968;68318041;153305279;59557448;10813969;130304727;46781931;93531727;12304321;12304322;12304323;12304324;12304327;12304328;12304330;12304331;11557027;133568467;11751616;11968606;44259091;44259136;73897337;57497930;68866016 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030775 HMDB0037362 HMDB0247252 HMDB0302881);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(44259136 11557027 11751616 5280804 5281643 90657624 25203368);LIPIDMAPS:(LMPK12112041 LMPK12112086 LMPK12112170);SUPERNATURAL:(SN0276481);MESH:(5280804 5281643 5378597 10813969 12304323 25203368 45933929 90657624);FooDB:(FDB002711 FDB006655 FDB016407 FDB021640);PUBCHEM:(51521831 51538333 67964649 94005022 5280804 5281643 5318390 5318574 5320845 5378597 51402807 134508329 22524459 69916445 102386402 162911731 162911732 162911733 162911734 162911735 162911736 162911737 6455156 5742688 89718967 140870744 92218159 25079947 25203368 45933929 60093724 148842048 90657624 71718904 93090065 132033982 24211968 68318041 153305279 59557448 10813969 130304727 46781931 93531727 12304321 12304322 12304323 12304324 12304327 12304328 12304330 12304331 11557027 133568467 11751616 11968606 44259091 44259136 73897337 57497930 68866016);GNPS:(CCMSLIB00000077231 CCMSLIB00000845303);COCONUT:(CNP0180599);NORMAN:(NS00003276 NS00069794 NS00079301);METACYC:(CPD-13509 CPD1F-437);PLANTCYC:(CPD-13509 CPD1F-437);CHEBI:(68352 67486 144437);KEGG:(C10073 C05623);DSSTox:(DTXSID3041110 DTXSID501028789 DTXSID60859399);LOTUS:(Q105201249 Q114780256 Q105201138 Q63398496 Q105201322 Q115949781 Q104193829 Q115949690 Q5242815 Q11644422 Q6086296 Q114780208 Q105201243 Q110183526 Q105201246 Q105201326 Q105201242 Q105201320 Q105201241 Q105201331 Q105201266);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(OVSQVDMCBVZWGM-UHFFFAOYSA-N) 140651141502 465.103 293 4.885 731122613924863375 731117625676796262 2003 +1 1 0.100 0.100 -636.939 0.953 0.962 47.178 C28H33N3O11 [M + K]+ C28H33KN3O11+ HEUOIFSKDGIPTG InChI=1S/C28H33N3O11/c1-30-28(29)31-13-5-3-4-10-6-11-19(23(36)17(10)13)24(37)20-15(7-14(40-2)12(8-32)18(20)21(11)34)41-27-26(39)25(38)22(35)16(9-33)42-27/h6-7,13,16,22,25-27,32-33,35-36,38-39H,3-5,8-9H2,1-2H3,(H3,29,30,31) N-[12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,6,11-hexahydrotetracen-1-yl]-N'-methylguanidine CN=C(N)NC1CCCC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C(=C4C3=O)CO)OC)OC5C(C(C(C(O5)CO)O)O)O -0.500 163003814;163003815;163003816 COCONUT:(CNP0277876);SUPERNATURAL:(SN0123628);PUBCHEM:(163003814 163003815 163003816) 3145730 626.172 293 4.885 731122621344587234 731117625718739306 2004 +1 1 0.824 0.883 -14.553 1.000 1.000 44.237 C27H30O16 [M + Na]+ C27H30NaO16+ IKGXIBQEEMLURG InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 Rutin CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O -1.300 154831470;21550599;58527700;58991966;6604602;6728944;20849254;163194176;163285323;50986614;125528541;125528542;125528543;5280805;5293655;16407528;163648543;154497326;86574912;134694970;134877801;7067273;7067274;7067275;7067276;124130978;124221768;124290676;124290677;124290678;124290679;162995325;162995326;162995327;162995328;162995329;162995330;162995331;162995332;162995333;162995334;162995335;162995336;162995337;162995338;162995339;162995340;162995341;162995342;162995343;162995344;162995345;162995346;162995347;162995348;162995349;162995350;162995351;162995352;162995353;162995354;162995355;162995356;125121050;125121051;125121052;125121053;125462931;125462934;125462935;125462936;6321399;97043844;66803268;66805180;146360187;89570341;89627212;89809141;16758145;92402723;92402724;92402725;92402726;10100271;10232597;10371536;69496070;69496071;45933936;60093721;129009988;129360085;89150036;89150065;71752145;44587841;138644964;24180166;139026081;98072905;98072907;98072909;59873244;123134031;130253346;46936193;12315122;11968903;90058539;90064062;54579866;44259100;44259148;73897332;57494294;44429733;44460559;57867327;24832108 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003249 HMDB0257021 HMDB0301691);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5293655 6728944 5280805 46936193);LIPIDMAPS:(LMPK12112050 LMPK12112098);SUPERNATURAL:(SN0147879);MESH:(5280805 24832108);FooDB:(FDB000168 FDB002536);PUBCHEM:(154831470 21550599 58527700 58991966 6604602 6728944 20849254 163194176 163285323 50986614 125528541 125528542 125528543 5280805 5293655 16407528 163648543 154497326 86574912 134694970 134877801 7067273 7067274 7067275 7067276 124130978 124221768 124290676 124290677 124290678 124290679 162995325 162995326 162995327 162995328 162995329 162995330 162995331 162995332 162995333 162995334 162995335 162995336 162995337 162995338 162995339 162995340 162995341 162995342 162995343 162995344 162995345 162995346 162995347 162995348 162995349 162995350 162995351 162995352 162995353 162995354 162995355 162995356 125121050 125121051 125121052 125121053 125462931 125462934 125462935 125462936 6321399 97043844 66803268 66805180 146360187 89570341 89627212 89809141 16758145 92402723 92402724 92402725 92402726 10100271 10232597 10371536 69496070 69496071 45933936 60093721 129009988 129360085 89150036 89150065 71752145 44587841 138644964 24180166 139026081 98072905 98072907 98072909 59873244 123134031 130253346 46936193 12315122 11968903 90058539 90064062 54579866 44259100 44259148 73897332 57494294 44429733 44460559 57867327 24832108);GNPS:(CCMSLIB00000077235 CCMSLIB00003137822 CCMSLIB00000079258);COCONUT:(CNP0268715);NORMAN:(NS00005273);METACYC:(RUTIN);PLANTCYC:(RUTIN);CHEBI:(91643 28527);KEGG:(C05625);DSSTox:(DTXSID3022326 DTXSID50179735 DTXSID70859300);LOTUS:(Q105114366 Q105114409 Q105114590 Q407857 Q105114410 Q105114374 Q105114397 Q105114596 Q105114404 Q105114400 Q105114589 Q115949683 Q105114398 Q105114593 Q104397602 Q27163468 Q105114390 Q105114367 Q105114598 Q105114402);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(IKGXIBQEEMLURG-UHFFFAOYSA-N) 140651141502 633.143 293 4.885 731122633302547989 731117625790042478 2005 +1 1 0.943 0.943 -56.339 1.000 0.999 67.654 C13H18N2O [M + H]+ C13H19N2O+ UYLFIIUIXMINML InChI=1S/C13H18N2O/c14-10-4-5-11-15-13(16)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11,14H2,(H,15,16) C1=CC=C(C=C1)C=CC(=O)NCCCCN 1.400 54378784;12073937 COCONUT:(CNP0470295);SUPERNATURAL:(SN0383494);PUBCHEM:(54378784 12073937);LOTUS:(Q104392492) 271581186 219.150 293 4.888 731122621831126510 731117625831985522 2007 +1 3 0.049 0.049 -268.657 0.018 0.030 73.420 C22H43N9O4 [M + Na]+ C22H43N9NaO4+ DFBFHVURFHNJSY InChI=1S/C22H43N9O4/c1-20(2,16-34-12-10-28-30-24)14-26-18(32)6-8-22(5,23)9-7-19(33)27-15-21(3,4)17-35-13-11-29-31-25/h6-17,23H2,1-5H3,(H,26,32)(H,27,33) 4-amino-N,N'-bis[3-(2-azidoethoxy)-2,2-dimethylpropyl]-4-methylheptanediamide CC(C)(CNC(=O)CCC(C)(CCC(=O)NCC(C)(C)COCCN=[N+]=[N-])N)COCCN=[N+]=[N-] 2.600 117805251 PUBCHEM:(117805251) 2 520.334 294 4.895 731122757357478296 731117625869734262 2008 +1 1 0.039 0.039 -236.700 0.998 0.844 34.371 C10H7NO6S [M + K]+ C10H7KNO6S+ XSXPMEFGYQQBHC InChI=1S/C10H7NO6S/c12-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)11(13)14/h1-5,12H,(H,15,16,17) 4-Hydroxy-3-nitronaphthalene-1-sulphonic acid C1=CC=C2C(=C1)C(=CC(=C2O)[N+](=O)[O-])S(=O)(=O)O 1.900 3018258 NORMAN:(NS00062428);PUBCHEM:(3018258);DSSTox:(DTXSID50992365) 137439215618 307.962 294 4.898 731122641867316860 731117625987174782 2011 +1 1 0.042 0.042 -496.403 0.999 0.884 50.968 C20H27NO8 [M + H]+ C20H28NO8+ MHBBCNCOKCZQSB InChI=1S/C20H27NO8/c1-11(23)21-15-16(25)13(9-5-8-12-6-3-2-4-7-12)18(20(27)28)29-19(15)17(26)14(24)10-22/h2-4,6-7,14-17,19,22,24-26H,5,8-10H2,1H3,(H,21,23)(H,27,28) (2R,3R,4S)-3-acetamido-4-hydroxy-5-(3-phenylpropyl)-2-[(1S,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CCCC2=CC=CC=C2)O -0.200 60182341 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(60182341) 16777218 410.182 294 4.900 731122644144823943 731117626024923522 2012 +1 1 0.212 0.212 -227.181 1.000 0.942 61.314 C19H25NO8 [M + H]+ C19H26NO8+ CPSJFWBXBQDTHH InChI=1S/C19H25NO8/c1-2-27-18(25)12(15(22)11-6-4-3-5-7-11)8-20-9-13-16(23)17(24)14(10-21)28-19(13)26/h3-8,13-14,16-17,19,21-24,26H,2,9-10H2,1H3 2-[[(E)-2-Benzoyl-2-(ethoxycarbonyl)ethenyl]aminomethyl]-2-deoxy-alpha-D-glucopyranose CCOC(=O)C(=C(C1=CC=CC=C1)O)C=NCC2C(C(C(OC2O)CO)O)O 0.400 136828124 PUBCHEM:(136828124) 2 396.166 294 4.901 731122619545230786 731117626066866566 2013 +1 1 0.219 0.219 -143.939 1.000 0.998 90.545 C12H18O9 [M + H]+ C12H19O9+ BWBYOMWIDCKMAI InChI=1S/C12H18O9/c1-5(14)12(18)2-6(4-19-12)20-11-10(17)9(16)8(15)7(3-13)21-11/h2,7-11,13,15-18H,3-4H2,1H3 CC(=O)C1(C=C(CO1)OC2C(C(C(C(O2)CO)O)O)O)O -2.900 163122060;156581126 COCONUT:(CNP0440209);SUPERNATURAL:(SN0037069);PUBCHEM:(163122060 156581126);LOTUS:(Q110169771) 271581186 307.103 294 4.901 731122627162086900 731117626108809610 2014 +1 1 0.862 0.862 -39.507 1.000 0.997 62.053 C18H21NO3 [M + H]+ C18H22NO3+ NKBBUUNAVOMVER InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3 Norarmepavine COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)OC 2.900 6995725;6995726;6999735;6999736;5221909;317405 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0115312);SUPERNATURAL:(SN0247695);PUBCHEM:(6995725 6995726 6999735 6999736 5221909 317405);DSSTox:(DTXSID70312041);LOTUS:(Q105180431 Q105180430);PUBMED:(null);KNAPSACK:(NKBBUUNAVOMVER-UHFFFAOYSA-N) 137727311954 300.160 294 4.905 731122629057912319 731117626146558350 2015 +1 1 0.042 0.042 -253.334 1.000 0.995 101.512 C22H39NO13 [M + H]+ C22H40NO13+ HGJDPDFYLZGRGY InChI=1S/C22H39NO13/c1-3-4-5-6-12(27)11(23-10(2)26)9-33-21-19(32)17(30)20(14(8-25)35-21)36-22-18(31)16(29)15(28)13(7-24)34-22/h5-6,11-22,24-25,27-32H,3-4,7-9H2,1-2H3,(H,23,26) CCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)NC(=O)C)O -3.600 165221397 PUBCHEM:(165221397) 2 526.250 294 4.906 731122635739438659 731117626188501394 2016 +1 1 0.098 0.098 -182.589 0.992 0.915 30.792 C17H25NO11 [M + H]+ C17H26NO11+ KMZOIRICGOEKDL InChI=1S/C17H25NO11/c1-9(19)25-8-15(27-11(3)21)17(29-13(5)23)16(28-12(4)22)14(7-18-24-6)26-10(2)20/h7,14-17H,8H2,1-6H3 2,3,4,5,6-Penta-O-acetyl-D-glucose-O-methyloxime CC(=O)OCC(C(C(C(C=NOC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0.000 9602963;14411636 PUBCHEM:(9602963 14411636) 2 420.151 294 4.906 731122632748899850 731117626226250134 2017 +1 1 0.052 0.052 -222.633 1.000 1.000 199.598 C14H25NO9 [M + H]+ C14H26NO9+ UIXRJFNYBVNZID InChI=1S/C14H25NO9/c1-5-9(17)12(20)13(21)14(24-5)23-4-8-11(19)10(18)7(3-22-8)15-6(2)16/h5,7-14,17-21H,3-4H2,1-2H3,(H,15,16) N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide CC1C(C(C(C(O1)OCC2C(C(C(CO2)NC(=O)C)O)O)O)O)O -3.700 5288976;5288977 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5288976 5288977) 16777218 352.161 294 4.907 731122669923016477 731117626272387482 2018 +1 1 0.239 0.239 -160.504 1.000 1.000 133.449 C17H26O8 [M + H]+ C17H27O8+ UQQGQFDJKYFCBX InChI=1S/C17H26O8/c18-10-12-14(20)15(21)16(22)17(25-12)24-11-6-2-1-5-9-23-13(19)8-4-3-7-11/h1-2,4,8,11-12,14-18,20-22H,3,5-7,9-10H2 7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclododeca-3,9-dien-2-one C1CC(CC=CCCOC(=O)C=C1)OC2C(C(C(C(O2)CO)O)O)O 0.200 163051181 COCONUT:(CNP0334857);SUPERNATURAL:(SN0377535);PUBCHEM:(163051181) 3145730 359.170 294 4.908 731122633772310048 731117626314330526 2019 +1 1 0.647 0.799 -68.121 1.000 0.500 296.707 C13H20O3 [M + H]+ C13H21O3+ KPQMCAKZRXOZLB InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3 Blumenol A CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C 0.500 101406421;101482402;101482403;5280462;5280654;5460369;137705650;162958923;162958924;71587541;71587542;11229837;10537120;439566;440244;12444927;11816951 HMDB:(HMDB0303570);TeroMol:(TKC150772 TKC146369 TKC023570 TKC023589 TKC146367);SUPERNATURAL:(SN0192012);MESH:(5280462);FooDB:(FDB015766);PUBCHEM:(101406421 101482402 101482403 5280462 5280654 5460369 137705650 162958923 162958924 71587541 71587542 11229837 10537120 439566 440244 12444927 11816951);COCONUT:(CNP0229898);METACYC:(--6-HYDROXY-3-OXO-ALPHA-IONOL);CHEBI:(49161 49158 49156 49164 49162 28258 49160);KEGG:(C01760 C04166);DSSTox:(DTXSID40198798 DTXSID601009964);LOTUS:(Q105144327 Q27121505 Q27121504 Q22911785 Q27121503 Q104249148);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(KPQMCAKZRXOZLB-UHFFFAOYSA-N) 138423568766 225.149 294 4.908 731122635504557622 731117626352079266 2020 +1 1 0.147 0.269 -197.200 0.944 0.313 139.370 C20H31NO14 [M + H]+ C20H32NO14+ XJQKQFRVSPIUIR InChI=1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2 2-[2,3-dihydroxy-4,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})cyclohexylidene]acetonitrile C1C(C(C(C(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O -5.900 102017271;162951798;131752336 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0222594);HMDB:(HMDB0038329);CHEBI:(187240);SUPERNATURAL:(SN0431993);FooDB:(FDB017664);PUBCHEM:(102017271 162951798 131752336);PUBCHEMANNOTATIONDRUG:(null) 590348330 510.180 295 4.908 731122668199157511 731117626389828006 2021 +1 1 0.584 0.584 -38.112 1.000 0.935 129.727 C16H26O8 [M - H2O + H]+ C16H25O7+ IVWJMPAYYVHQPT InChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-9(2)14(21)24-15-13(20)12(19)11(18)10(8-17)23-15/h4,6,10-13,15,17-20,22H,1,5,7-8H2,2-3H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate CC(=CCCC(C)(C=C)O)C(=O)OC1C(C(C(C(O1)CO)O)O)O -0.400 155518504;163032738;101949668;131751869 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0311731);HMDB:(HMDB0035822);TeroMol:(TKC205914 TKC020063);CHEBI:(168640);SUPERNATURAL:(SN0156642);FooDB:(FDB014584);PUBCHEM:(155518504 163032738 101949668 131751869);DSSTox:(DTXSID701165341);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138037690474 329.160 295 4.909 731122638365072986 731117626503074226 2024 +1 1 0.199 0.199 -169.284 1.000 1.000 97.283 C12H17NO2 [M + H]+ C12H18NO2+ GINOGVHXZZDXCD InChI=1S/C12H17NO2/c1-3-5-7-10-9-13(12(10)15)11(14)8-6-4-2/h3-4,10H,1-2,5-9H2 (+/-)-3-(But-3-enyl)-1-pent-4-enoylazetidin-2-one C=CCCC1CN(C1=O)C(=O)CCC=C 1.700 124422762;124422763;44560666 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(124422762 124422763 44560666);PUBMED:(null) 16777282 208.134 295 4.909 731122670543773480 731117626427576746 2022 +1 1 0.580 0.580 -37.907 1.000 0.971 150.052 C16H26O8 [M + H3N + H]+ C16H30NO8+ QZIOPOIUZGGXKI InChI=1S/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3 8-Hydroxygeraniol, 1-Carboxylic Acid, ?-D-Glucopyr CC(=CCO)CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O -0.200 14635445;163003189;72733754 COCONUT:(CNP0277214);TeroMol:(TKC186589 TKC019274 TKC186590);CHEBI:(181062);SUPERNATURAL:(SN0319263);PUBCHEM:(14635445 163003189 72733754);LOTUS:(Q105232081);GNPS:(CCMSLIB00000852639);PUBMED:(null) 279973986 364.197 295 4.909 731122673601421127 731117626540822966 2025 +1 3 0.032 0.032 -193.218 0.314 0.317 151.298 C17H18N4O2 [M + H]+ C17H19N4O2+ ITXPVCPHNFIJFO InChI=1S/C17H18N4O2/c1-11-16(19-13(3)23)9-15(18-12(2)22)10-17(11)21-20-14-7-5-4-6-8-14/h4-10H,1-3H3,(H,18,22)(H,19,23) CC1=C(C=C(C=C1N=NC2=CC=CC=C2)NC(=O)C)NC(=O)C 2.400 2749278 COCONUT:(CNP0450494);PUBCHEM:(2749278) 2097154 311.149 295 4.909 731122674478030674 731117626465325486 2023 +1 1 0.205 0.205 -314.188 0.999 1.000 65.987 C22H24N2O5 [M + H]+ C22H25N2O5+ AVEPJHIFOOYWCN InChI=1S/C22H24N2O5/c1-14(2)17-7-4-15(3)10-19(17)27-12-22(26)24-23-21(25)9-6-16-5-8-18-20(11-16)29-13-28-18/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H,24,26) (2E)-3-(1,3-benzodioxol-5-yl)-N'-{[5-methyl-2-(propan-2-yl)phenoxy]acetyl}prop-2-enehydrazide CC1=CC(=C(C=C1)C(C)C)OCC(=O)NNC(=O)C=CC2=CC3=C(C=C2)OCO3 4.100 1585851;2788116 SUPERNATURAL:(SN0016256);PUBCHEM:(1585851 2788116) 1048578 397.176 295 4.910 731122637765287503 731117626654069186 2028 +1 2 0.063 0.063 -275.850 0.070 0.296 81.955 C15H9N5O4 [M + H]+ C15H10N5O4+ ZHMCDDCDBPPXHD InChI=1S/C15H9N5O4/c16-5-8(12(17)21)10-6-3-1-2-4-7(6)11(18-10)9-13(22)19-15(24)20-14(9)23/h1-4H,(H2,17,21)(H3,19,20,22,23,24) 2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetamide C1=CC=C2C(=C1)C(=NC2=C(C#N)C(=O)N)C3=C(NC(=O)NC3=O)O -0.700 135455664;3035156;117562 NORMAN:(NS00053501);PUBCHEM:(135455664 3035156 117562);DSSTox:(DTXSID2067113) 137439215618 324.072 295 4.910 731122651455495845 731117626616320446 2027 +1 1 0.157 0.157 -167.645 0.968 0.909 19.185 C21H34O12 [M + Na]+ C21H34NaO12+ HOCKGUMMVOPFFC InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3 Suspensolide F CC(C)CC(=O)OC1C2C(CC(C2(CO)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O -2.200 51693075;51693076;51693077;51693078;38349969;38349976;38349983;38349989;14466263;162956838;162956839;162956840;46173906;45359563 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0031918);TeroMol:(TKC130187 TKC130190 TKC130192 TKC130186 TKC130185 TKC130182 TKC130184 TKC130188 TKC130191 TKC130183 TKC130189 TKC020389 TKC079681);SUPERNATURAL:(SN0130887);PUBCHEM:(51693075 51693076 51693077 51693078 38349969 38349976 38349983 38349989 14466263 162956838 162956839 162956840 46173906 45359563);GNPS:(CCMSLIB00000850710);COCONUT:(CNP0227773);NORMAN:(NS00097683);CHEBI:(81082 182571);KEGG:(C17429);DSSTox:(DTXSID501100187);LOTUS:(Q27155040);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(HOCKGUMMVOPFFC-UHFFFAOYSA-N) 137769521530 501.195 295 4.910 731122676503879537 731117626696012230 2029 +1 1 0.024 0.024 -307.115 1.000 0.993 84.368 C16H23NO9 [M + H]+ C16H24NO9+ UWAXKEPCPIIJKB InChI=1S/C16H23NO9/c1-8(18)17-6-14(24-10(3)20)16(26-12(5)22)15(25-11(4)21)13(17)7-23-9(2)19/h13-16H,6-7H2,1-5H3 [1-acetyl-3,4,5-tris(acetyloxy)piperidin-2-yl]methyl acetate CC(=O)N1CC(C(C(C1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C -0.700 101374237;53386496;102178557;101957867;74930201;44132623 COCONUT:(CNP0357705);SUPERNATURAL:(SN0381654);PUBCHEM:(101374237 53386496 102178557 101957867 74930201 44132623);LOTUS:(Q105280246 Q105280248) 271581186 374.145 295 4.912 731122687824306139 731117626733760970 2030 +1 1 0.435 0.503 -43.012 1.000 0.333 258.567 C13H18O2 [M + H]+ C13H19O2+ LXJIURZYUSYVNB InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-7,14H,8H2,1-4H3 1-(3-hydroxy-2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one CC=CC(=O)C1=C(C(=CCC1(C)C)O)C 2.500 163072197 COCONUT:(CNP0367959);SUPERNATURAL:(SN0217998);PUBCHEM:(163072197) 3145730 207.138 295 4.912 731122653368098479 731117626771509710 2031 +1 1 0.547 0.547 -96.034 1.000 1.000 38.190 C16H26O8 [M + Na]+ C16H26NaO8+ IVWJMPAYYVHQPT InChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-9(2)14(21)24-15-13(20)12(19)11(18)10(8-17)23-15/h4,6,10-13,15,17-20,22H,1,5,7-8H2,2-3H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate CC(=CCCC(C)(C=C)O)C(=O)OC1C(C(C(C(O1)CO)O)O)O -0.400 155518504;163032738;101949668;131751869 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0311731);HMDB:(HMDB0035822);TeroMol:(TKC205914 TKC020063);CHEBI:(168640);SUPERNATURAL:(SN0156642);FooDB:(FDB014584);PUBCHEM:(155518504 163032738 101949668 131751869);DSSTox:(DTXSID701165341);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138037690474 369.152 295 4.913 731122654391508670 731117626809258450 2032 +1 2 0.632 0.632 -124.879 0.037 0.440 72.553 C21H34O12 [M + H3N + H]+ C21H38NO12+ WJNOHRXVWPHKEH InChI=1S/C21H34O12/c1-10-3-4-29-19-16(25)15(24)14(23)13(33-19)7-30-20-17(26)21(28,9-32-20)8-31-18(27)11(2)6-12(22)5-10/h6,10,12-17,19-20,22-26,28H,3-5,7-9H2,1-2H3 7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1⁴,⁷]tetracos-11-en-10-one CC1CCOC2C(C(C(C(O2)COC3C(C(CO3)(COC(=O)C(=CC(C1)O)C)O)O)O)O)O -2.500 102217968;162853785;162853786 COCONUT:(CNP0116436);TeroMol:(TKC022726);SUPERNATURAL:(SN0412002);PUBCHEM:(102217968 162853785 162853786) 11534338 496.239 295 4.913 731122666370440951 731117626847007190 2033 +1 1 0.431 0.431 -61.937 1.000 0.977 71.073 C15H15NO3 [M + H]+ C15H16NO3+ AVEUZYHDYBJRPU InChI=1S/C15H15NO3/c1-2-19-12-9-7-11(8-10-12)16-15(18)13-5-3-4-6-14(13)17/h3-10,17H,2H2,1H3,(H,16,18) Etofesalamide CCOC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O 2.913 94777 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(94777);MESH:(94777);PUBCHEM:(94777);DSSTox:(DTXSID80215034);PUBMED:(null) 137510256710 258.113 295 4.914 731122645717687954 731117626888950234 2034 +1 1 0.204 0.204 -221.027 1.000 0.994 35.970 C21H25NO8 [M + Na]+ C21H25NNaO8+ RXDWACQUGPKNCY InChI=1S/C21H25NO8/c1-28-14-8-6-13(7-9-14)22-17(24)10-12-4-2-3-5-15(12)29-21-20(27)19(26)18(25)16(11-23)30-21/h2-9,16,18-21,23,25-27H,10-11H2,1H3,(H,22,24) N-(4-methoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide COC1=CC=C(C=C1)NC(=O)CC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O 0.860 142669799 PUBCHEM:(142669799) 2 442.148 295 4.916 731122640810352229 731117626926698974 2035 +1 1 0.678 0.678 -186.962 0.990 0.785 51.388 C15H26N4O7 [M + Na]+ C15H26N4NaO7+ FYUYKQPWEMYDOM InChI=1S/C15H26N4O7/c1-9(16)5-19-6-10(17-18-19)8-24-3-2-4-25-15-14(23)13(22)12(21)11(7-20)26-15/h2-3,6,9,11-15,20-23H,4-5,7-8,16H2,1H3 2-[(E)-3-[[1-(2-aminopropyl)triazol-4-yl]methoxy]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CC(CN1C=C(N=N1)COC=CCOC2C(C(C(C(O2)CO)O)O)O)N -3.100 124087698 PUBCHEM:(124087698) 2 397.169 295 4.916 731122673156824892 731117626964447714 2036 +1 1 0.040 0.040 -866.678 0.997 0.993 124.470 C25H45N9O10 [M + K]+ C25H45KN9O10+ SJCPCCWQGITHJP InChI=1S/C25H45N9O10/c26-9-3-1-5-13(28)21(39)33-16(11-19(30)36)23(41)31-14(7-8-18(29)35)22(40)34-17(12-20(37)38)24(42)32-15(25(43)44)6-2-4-10-27/h13-17H,1-12,26-28H2,(H2,29,35)(H2,30,36)(H,31,41)(H,32,42)(H,33,39)(H,34,40)(H,37,38)(H,43,44) H-DL-Lys-DL-Asn-DL-Gln-DL-Asp-DL-Lys-OH C(CCN)CC(C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)N -10.300 14698372;3082794 MESH:(3082794);PUBCHEM:(14698372 3082794);DSSTox:(DTXSID10151390);PUBMED 137438953542 670.292 295 4.920 731122717289291974 731117627006390758 2037 +1 1 0.067 0.067 -242.422 1.000 1.000 212.664 C16H21NO6 [M + H]+ C16H22NO6+ RRWMBYNHBCEIJT InChI=1S/C16H21NO6/c1-11(2)14(15(20)22-9-8-13(18)19)17-16(21)23-10-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,17,21)(H,18,19) 3-(N-benzyloxycarbonyl-L-valyloxy)propanoic acid CC(C)C(C(=O)OCCC(=O)O)NC(=O)OCC1=CC=CC=C1 2.200 23387363 PUBCHEM:(23387363) 2 324.145 295 4.921 731122665460276971 731117627044139498 2038 +1 1 0.918 0.981 -31.532 1.000 1.000 94.124 C21H27NO4 [M + H]+ C21H28NO4+ KGPAYJZAMGEDIQ InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 Laudanosine CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC 3.700 6957955;6957956;978314;131668300;24180313;15548;73397;78429275 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030213);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(15548 73397);SUPERNATURAL:(SN0185084);MESH:(15548 73397);FooDB:(FDB002032);PUBCHEM:(6957955 6957956 978314 131668300 24180313 15548 73397 78429275);GNPS:(CCMSLIB00000080374);COCONUT:(CNP0236332);NORMAN:(NS00002032);METACYC:(CPD-15741);PLANTCYC:(CPD-15741);CHEBI:(136734 134210 6389 91599);KEGG:(C09558);DSSTox:(DTXSID30878577);LOTUS:(Q105140900 Q408074);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KGPAYJZAMGEDIQ-UHFFFAOYSA-N) 138369440126 358.202 295 4.922 731122679985151904 731117627081888238 2039 +1 1 0.058 0.058 -416.668 0.994 0.989 51.201 C21H29NO5 [M + H]+ C21H30NO5+ GVILSBKQFFAYSA InChI=1S/C21H29NO5/c1-13(2)20(24)27-19-10-15-9-16(11-18(19)22(15)3)26-21(25)17(12-23)14-7-5-4-6-8-14/h4-8,13,15-19,23H,9-12H2,1-3H3 8-methyl-6-[(2-methylpropanoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate CC(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)C(CO)C3=CC=CC=C3 2.857 129846295;123909342 COCONUT:(CNP0193101);SUPERNATURAL:(SN0116313);PUBCHEM:(129846295 123909342);LOTUS:(Q105021236);PUBMED:(null) 271581250 376.212 295 4.922 731122690487689214 731117627123831282 2040 +1 1 0.131 0.131 -140.737 0.579 0.057 38.537 C14H22O9 [M + Na]+ C14H22NaO9+ QNZNRAUPYPHXHI InChI=1S/C14H22O9/c1-7(15)20-6-10-11(18-4)12(21-8(2)16)13(22-9(3)17)14(19-5)23-10/h10-14H,6H2,1-5H3 [4,5-bis(acetyloxy)-3,6-dimethoxyoxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC)OC(=O)C)OC(=O)C)OC -0.560 22212846;537972;68536835 COCONUT:(CNP0070441);SUPERNATURAL:(SN0310603);PUBCHEM:(22212846 537972 68536835) 3145730 357.116 295 4.922 731122669541334805 731117627161580022 2041 +1 1 0.266 0.299 -109.992 1.000 0.949 114.277 C21H30O9 [M + H3N + H]+ C21H34NO9+ MZHAVSOJYFEDBV InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,11,13-18,21-25H,3-4,6-7,9H2,1-2H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,10-dimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate CC1C2CCC(=CCCC(=CC2OC1=O)C)C(=O)OC3C(C(C(C(O3)CO)O)O)O 0.500 163051458;101719555;73157034;11968427 COCONUT:(CNP0335274);TeroMol:(TKC194468 TKC122026 TKC194467 TKC037324);SUPERNATURAL:(SN0239348);PUBCHEM:(163051458 101719555 73157034 11968427);DSSTox:(DTXSID801104140);LOTUS:(Q105175477) 137718923266 444.223 295 4.923 731122688369565670 731117627199328762 2042 +1 1 0.586 0.586 -137.652 1.000 1.000 103.562 C24H22O14 [M + H]+ C24H23O14+ ORPNFWXYYKOQJH InChI=1S/C24H22O14/c25-9-2-1-8(3-10(9)26)13-4-11(27)18-14(37-13)5-12(28)19(21(18)33)24-23(35)22(34)20(32)15(38-24)7-36-17(31)6-16(29)30/h1-5,15,20,22-26,28,32-35H,6-7H2,(H,29,30) 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]-4H-1-benzopyran-4-one C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O -0.400 102147044 PUBCHEM:(102147044) 2 535.109 295 4.924 731122679741882260 731117627279020546 2044 +1 1 0.323 0.323 -99.132 1.000 1.000 313.249 C15H20O4 [M + H]+ C15H21O4+ GOEWWYIACSNKQO InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h9-12,16,18H,2,4-6H2,1,3H3 5,7-dihydroxy-5,8-dimethyl-3-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-azuleno[6,5-b]furan-2-one CC1=C2C(CC3C(C1)OC(=O)C3=C)C(CC2O)(C)O 0.200 14543640;14543641 COCONUT:(CNP0225290);SUPERNATURAL:(SN0110976);PUBCHEM:(14543640 14543641);LOTUS:(Q105013824);PUBMED:(null) 271581250 265.144 295 4.924 731122682052943798 731117627316769286 2045 +1 1 0.342 0.358 -102.247 1.000 1.000 247.052 C21H30O9 [M + H]+ C21H31O9+ MZHAVSOJYFEDBV InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,11,13-18,21-25H,3-4,6-7,9H2,1-2H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,10-dimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate CC1C2CCC(=CCCC(=CC2OC1=O)C)C(=O)OC3C(C(C(C(O3)CO)O)O)O 0.500 163051458;101719555;73157034;11968427 COCONUT:(CNP0335274);TeroMol:(TKC194468 TKC122026 TKC194467 TKC037324);SUPERNATURAL:(SN0239348);PUBCHEM:(163051458 101719555 73157034 11968427);DSSTox:(DTXSID801104140);LOTUS:(Q105175477) 137718923266 427.197 295 4.925 731122691603374089 731117627358712330 2046 +1 2 0.066 0.066 -156.658 0.059 0.500 94.289 C15H22O5 [M + C2H3N + H]+ C17H26NO5+ QRFMLXHMTWCHKI InChI=1S/C15H22O5/c1-11(16)3-5-13(18)7-9-15(20)10-8-14(19)6-4-12(2)17/h3-10H2,1-2H3 pentadecane-2,5,8,11,14-pentone CC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)C -1.700 12716068 COCONUT:(CNP0231282);SUPERNATURAL:(SN0313042);PUBCHEM:(12716068);DSSTox:(DTXSID00507822);PUBMED:(null) 137442099266 324.181 296 4.925 731122695374053413 731117627400655374 2047 +1 1 0.092 0.092 -255.567 0.992 0.910 29.371 C23H37NO9 [M + H]+ C23H38NO9+ NYUYMVBTPNXOFX InChI=1S/C23H37NO9/c1-4-17(25)7-9-19(27)12-31-15-22(33-14-20(28)10-8-18(26)5-2)16-32-13-21(29)11-24-23(30)6-3/h4-6,19-22,27-29H,1-3,7-16H2,(H,24,30) N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide C=CC(=O)CCC(COCC(COCC(CNC(=O)C=C)O)OCC(CCC(=O)C=C)O)O -0.900 58402368 PUBCHEM:(58402368) 2 472.255 296 4.927 731122698465255511 731117627438404114 2048 +1 1 0.563 0.606 -150.034 1.000 1.000 84.058 C20H21NO4 [M + H]+ C20H22NO4+ WSVWKHTVFGTTKJ InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3 Nantenine CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OC)OC 3.200 160337301;821345;181743;197001 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0165224);NORMAN:(NS00094771);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(68992);SUPERNATURAL:(SN0419101);KEGG:(C19985);MESH:(197001);PUBCHEM:(160337301 821345 181743 197001);DSSTox:(DTXSID00962816 DTXSID70180343);LOTUS:(Q13566119);PUBMED:(null);KNAPSACK:(WSVWKHTVFGTTKJ-UHFFFAOYSA-N) 137794683254 340.155 296 4.927 731122703297093763 731117627476152854 2049 +1 1 0.253 0.253 -319.407 0.997 0.997 50.116 C21H31NO11 [M + H]+ C21H32NO11+ MYDRTQFLXCNCAG InChI=1S/C21H31NO11/c1-10(25)22-14-19(33-21-18(29)17(28)15(26)12(7-23)32-21)16(27)13(8-24)31-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25) Gal(b1-3)GulNAc(a)-O-Bn CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)OC3C(C(C(C(O3)CO)O)O)O -2.377 124914930;124914931;124914932;124914933;5127523;5288344;66720472;145587489;131632492;70171618;70171622;117634740;71313747 PUBCHEMANNOTATIONBIO;CHEBI:(60241);PUBCHEM:(124914930 124914931 124914932 124914933 5127523 5288344 66720472 145587489 131632492 70171618 70171622 117634740 71313747);DSSTox:(DTXSID30415340 DTXSID70747096);PUBMED 137455730786 474.198 296 4.928 731122704437944462 731117627513901594 2050 +1 3 0.417 0.417 -135.356 0.295 0.003 56.614 C19H32O8 [M + Na]+ C19H32NaO8+ QFTPTUOKFIIFJH InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3 Ampelopsisionoside CC1CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C -0.700 101140430;101367899;124899951;124899952;124899953;124899954;51520430;51520431;51520432;51520433;15690538;16196969;129602178;129602179;102094422;162919793;162919794;129416168;11269249;25837772;25837774;25837776;25837779;72777210 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040614);TeroMol:(TKC023619);SUPERNATURAL:(SN0304195);FooDB:(FDB020405);PUBCHEM:(101140430 101367899 124899951 124899952 124899953 124899954 51520430 51520431 51520432 51520433 15690538 16196969 129602178 129602179 102094422 162919793 162919794 129416168 11269249 25837772 25837774 25837776 25837779 72777210);GNPS:(CCMSLIB00000848924);COCONUT:(CNP0189162);NORMAN:(NS00097545);CHEBI:(167775);LOTUS:(Q105219758 Q105219760 Q105219759);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QFTPTUOKFIIFJH-UHFFFAOYSA-N) 867438714 411.200 296 4.932 731122765230186963 731117627551650334 2051 +1 1 0.064 0.064 -406.355 1.000 1.000 83.300 C20H27NO7 [M + H]+ C20H28NO7+ WMKIQPAVTRWYKZ InChI=1S/C20H27NO7/c1-12(27-20-17(23)11-16(22)13(2)28-20)5-3-4-6-18(24)21-15-9-7-14(8-10-15)19(25)26/h4,6-10,12-13,16-17,20,22-23H,3,5,11H2,1-2H3,(H,21,24)(H,25,26) Ascr#8 CC1C(CC(C(O1)OC(C)CCC=CC(=O)NC2=CC=C(C=C2)C(=O)O)O)O 1.300 118900241;86289660;71528943;132282379;78099903;90448378 COCONUT:(CNP0261422);CHEBI:(78834 139713);LIPIDMAPS:(LMFA13040154);SUPERNATURAL:(SN0414206);PUBCHEM:(118900241 86289660 71528943 132282379 78099903 90448378);DSSTox:(DTXSID001115519) 139589582882 394.187 296 4.934 731122672192134960 731117627593593378 2052 +1 2 0.171 0.171 -116.376 0.143 0.136 59.082 C17H12Cl2O6 [M + H]+ C17H13Cl2O6+ PNQBQYZRSVAYKB InChI=1S/C17H12Cl2O6/c1-5-9-16(8(4-20)13(22)10(5)18)24-14-6(2)11(19)12(21)7(3)15(14)25-17(9)23/h4,21-22H,1-3H3 5,13-dichloro-6,14-dihydroxy-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene-15-carbaldehyde CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C)Cl)O)C)OC2=O 4.600 162952176 COCONUT:(CNP0222967);SUPERNATURAL:(SN0290332);PUBCHEM:(162952176);LOTUS:(Q105212112) 271581186 383.007 296 4.935 731122696800116813 731117627631342118 2053 +1 3 0.038 0.038 -200.258 0.251 0.227 70.697 C17H20N6O5 [M + Na]+ C17H20N6NaO5+ SNWMEUXNYSKHNP InChI=1S/C17H20N6O5/c1-27-22-15-12-16(21-11(20-15)6-4-2-3-5-7-18)23(9-19-12)17-14(26)13(25)10(8-24)28-17/h9-10,13-14,17,24-26H,2-3,5,8H2,1H3,(H,20,21,22) 2-(5-cyano-1-pent-1-ynyl)-N6-methoxyadenosine CONC1=C2C(=NC(=N1)C#CCCCC#N)N(C=N2)C3C(C(C(O3)CO)O)O 0.240 16115752 PUBCHEMANNOTATIONBIO;PUBCHEM:(16115752);PUBMED 16777282 411.141 296 4.936 731122720464380127 731117627669090858 2054 +1 1 0.479 0.479 -169.831 0.602 0.329 27.716 C14H16O9 [M + H3N + H]+ C14H20NO9+ WSFZEAQEXCSTSF InChI=1S/C14H16O9/c1-2-5-3-6(15)8(16)7(4-5)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-4,9-12,14-19H,1H2,(H,20,21) 6-(5-Ethenyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid C=CC1=CC(=C(C(=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O 0.100 131834383 CHEBI:(188427);PUBCHEM:(131834383) 34 346.114 296 4.937 731122694266757141 731117627706839598 2055 +1 2 0.040 0.040 -292.515 0.061 0.030 29.152 C15H17Cl2N5O3 [M + K]+ C15H17Cl2KN5O3+ DVUCRYCJNJUASC InChI=1S/C15H17Cl2N5O3/c1-20-10-18-14(22(24)25)13(20)15(23)19-11-2-4-12(5-3-11)21(8-6-16)9-7-17/h2-5,10H,6-9H2,1H3,(H,19,23) 1H-Imidazole-5-carboxamide, N-(4-(bis(2-chloroethyl)amino)phenyl)-1-methyl-4-nitro- CN1C=NC(=C1C(=O)NC2=CC=C(C=C2)N(CCCl)CCCl)[N+](=O)[O-] 2.600 3046324 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3046324);DSSTox:(DTXSID50211008) 137506062338 424.033 296 4.937 731122688700915698 731117627744588338 2056 +1 3 0.052 0.052 -254.254 0.017 0.018 50.559 C20H15ClO5 [M + K]+ C20H15ClKO5+ ZSMCDNKVHKXYQV InChI=1S/C20H15ClO5/c1-2-9-24-19(22)12-25-15-7-8-16-18(10-15)26-11-17(20(16)23)13-3-5-14(21)6-4-13/h2-8,10-11H,1,9,12H2 prop-2-en-1-yl 2-{[3-(4-chlorophenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate C=CCOC(=O)COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)Cl 4.300 2017044 COCONUT:(CNP0150154);PUBCHEM:(2017044) 2097154 409.026 296 4.937 731122718480474324 731117627782337078 2057 +1 1 0.432 0.432 -266.468 0.951 0.984 83.659 C27H37N5O11 [M + Na]+ C27H37N5NaO11+ HMIZCIYTOAXBDV InChI=1S/C27H37N5O11/c1-3-13-41-20-27(21-42-14-4-2,19-29-23(37)15-28)22-43-18-26(40)32(16-24(38)30(5-9-33)6-10-34)17-25(39)31(7-11-35)8-12-36/h9-12H,5-8,15-22,28H2,1-2H3,(H,29,37) 2-amino-N-[2-[[2-[bis[2-[bis(2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethoxy]methyl]-3-prop-1-ynoxy-2-(prop-1-ynoxymethyl)propyl]acetamide CC#COCC(CNC(=O)CN)(COCC(=O)N(CC(=O)N(CC=O)CC=O)CC(=O)N(CC=O)CC=O)COC#CC -2.700 117768317 PUBCHEM:(117768317) 2 630.240 296 4.938 731122699652243555 731117627862028862 2059 +1 1 0.392 0.392 -134.485 0.983 0.509 25.470 C14H16O9 [M + Na]+ C14H16NaO9+ AYQWVBQIFRWFHL InChI=1S/C14H16O9/c1-19-11(16)6-22-10-5-8(14(18)21-3)4-9(15)13(10)23-7-12(17)20-2/h4-5,15H,6-7H2,1-3H3 Methyl 3-hydroxy-4,5-bis(2-methoxy-2-oxoethoxy)benzoate COC(=O)COC1=CC(=CC(=C1OCC(=O)OC)O)C(=O)OC 1.200 68166933 PUBCHEM:(68166933) 2 351.069 296 4.938 731122722670584061 731117627820085818 2058 +1 1 0.105 0.122 -107.236 1.000 1.000 90.876 C30H32O18 [M + Na]+ C30H32NaO18+ BVZXZOQFJNLSOP InChI=1S/C30H32O18/c31-8-17-23(37)25(39)27(41)30(47-17)46-13-5-15(32)21-16(6-13)43-9-14(22(21)36)11-1-3-12(4-2-11)45-29-28(42)26(40)24(38)18(48-29)10-44-20(35)7-19(33)34/h1-6,9,17-18,23-32,37-42H,7-8,10H2,(H,33,34) 5-Hydroxy-7-(beta-D-glucopyranosyloxy)-4'-[6-O-(3-hydroxy-1,3-dioxopropyl)-beta-D-glucopyranosyloxy]isoflavone C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O -1.200 101113356 PUBCHEM:(101113356);LOTUS:(Q115947648) 268435458 703.149 296 4.939 731122802353971824 731117627937526342 2061 +1 1 0.328 0.328 -402.864 0.977 0.685 144.362 C26H37NO8 [M + H]+ C26H38NO8+ OHCQINPQLKQWBV InChI=1S/C26H37NO8/c1-14(2)4-5-15-10-16(25(32)33-19-11-17-7-8-18(12-19)27(17)3)6-9-20(15)34-26-24(31)23(30)22(29)21(13-28)35-26/h4,6,9-10,17-19,21-24,26,28-31H,5,7-8,11-13H2,1-3H3 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate CC(=CCC1=C(C=CC(=C1)C(=O)OC2CC3CCC(C2)N3C)OC4C(C(C(C(O4)CO)O)O)O)C 2.800 162940675;162940676 COCONUT:(CNP0210959);SUPERNATURAL:(SN0265269);PUBCHEM:(162940675 162940676) 3145730 492.260 296 4.940 731122740336992565 731117627979469386 2062 +1 1 0.072 0.072 -238.830 1.000 0.015 127.452 C20H33NO11 [M + H]+ C20H34NO11+ GADCWSZSMWEGDO InChI=1S/C20H33NO11/c1-8(23)21-11-13(25)12(24)9(6-22)27-17(11)26-7-10-14-15(30-19(2,3)29-14)16-18(28-10)32-20(4,5)31-16/h9-18,22,24-25H,6-7H2,1-5H3,(H,21,23) N-[4,5-dihydroxy-6-(hydroxymethyl)-2-({4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-8-yl}methoxy)oxan-3-yl]acetamide CC(=O)NC1C(C(C(OC1OCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)CO)O)O -1.600 16397571;3669399 COCONUT:(CNP0369957);SUPERNATURAL:(SN0100219);PUBCHEM:(16397571 3669399) 3145730 464.213 296 4.941 731122960852526241 731117628021412430 2063 +1 1 0.035 0.035 -240.475 1.000 0.952 24.392 C14H22N6O6 [M + H]+ C14H23N6O6+ AFPXBRWHIFJQTL InChI=1S/C14H22N6O6/c1-25-4-8-10(23)11(24)14(26-8)20-6-17-9-12(15-5-16-13(9)20)19-18-2-7(22)3-21/h5-8,10-11,14,18,21-24H,2-4H2,1H3,(H,15,16,19) (2R,3R,4S,5R)-2-[6-[2-(2,3-dihydroxypropyl)hydrazinyl]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol COCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)NNCC(CO)O)O)O -2.012 22986942;69855800 PUBCHEM:(22986942 69855800) 2 371.168 297 4.942 731122696351326273 731117628059161170 2064 +1 1 0.748 0.748 -162.577 1.000 0.821 252.501 C19H28O8 [M + H]+ C19H29O8+ DDMIPYQLIZVPJH InChI=1S/C19H28O8/c1-10-4-5-19(27-10)11(6-12(21)7-18(19,2)3)9-25-17-16(24)15(23)14(22)13(8-20)26-17/h4-6,10,13-17,20,22-24H,7-9H2,1-3H3 Excoecarioside B CC1C=CC2(O1)C(=CC(=O)CC2(C)C)COC3C(C(C(C(O3)CO)O)O)O -1.200 163021920;73007127;11560039 COCONUT:(CNP0298638);TeroMol:(TKC023942);SUPERNATURAL:(SN0062888);MESH:(11560039);PUBCHEM:(163021920 73007127 11560039);LOTUS:(Q104976576);PUBMED:(null) 279969862 385.186 297 4.943 731122979051611391 731117628105298518 2065 +1 1 0.072 0.072 -186.307 1.000 0.998 127.913 C16H29NO7 [M + H]+ C16H30NO7+ WDQCBWVMPDNHGV InChI=1S/C16H29NO7/c1-15(2)20-9-10(22-15)11-12(19-8-7-18-6-5-17)13-14(21-11)24-16(3,4)23-13/h10-14H,5-9,17H2,1-4H3 2-[2-[[(3aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethoxy]ethanamine CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)OCCOCCN)C -0.600 134401634;140856903;122595641 PUBCHEM:(134401634 140856903 122595641) 2 348.202 297 4.943 731122759299441058 731117628143047258 2066 +1 1 0.716 0.716 -97.193 1.000 1.000 103.365 C30H32O18 [M + H]+ C30H33O18+ OHQXSBBAVXYYCJ InChI=1S/C30H32O18/c31-8-16-22(39)24(41)26(43)30(47-16)48-29-25(42)23(40)17(9-44-19(38)7-18(36)37)46-28(29)21-13(34)5-12(33)20-14(35)6-15(45-27(20)21)10-1-3-11(32)4-2-10/h1-6,16-17,22-26,28-34,39-43H,7-9H2,(H,36,37) 2''-O-Glucosyl-6''-malonylvitexin C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O -1.700 101406314 PUBCHEM:(101406314) 2 681.167 297 4.944 731122755520373130 731117628218544734 2067 +1 1 0.034 0.090 -351.625 1.000 1.000 117.455 C22H22N2O7 [M + H]+ C22H23N2O7+ ACNMOOPTTYIHLW InChI=1S/C22H22N2O7/c1-3-30-18(25)17(19(26)31-4-2)22(29)20(27)23(15-11-7-5-8-12-15)24(21(22)28)16-13-9-6-10-14-16/h5-14,17,29H,3-4H2,1-2H3 1,3-diethyl 2-(4-hydroxy-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)propanedioate CCOC(=O)C(C(=O)OCC)C1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O 2.900 162811395 COCONUT:(CNP0061065);SUPERNATURAL:(SN0001939);PUBCHEM:(162811395) 3145730 427.151 297 4.947 731122711907999920 731117628260487778 2069 +1 1 0.097 0.097 -100.579 1.000 1.000 59.841 C28H38O14 [M + Na]+ C28H38NaO14+ UAWIBXORCBDCBZ InChI=1S/C28H38O14/c1-36-16-8-14(6-5-7-29)9-17(37-2)26(16)40-20(12-30)22(32)15-10-18(38-3)27(19(11-15)39-4)42-28-25(35)24(34)23(33)21(13-31)41-28/h5-6,8-11,20-25,28-35H,7,12-13H2,1-4H3 2-(4-{1,3-dihydroxy-2-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]propyl}-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO -0.400 162967330;162967331;10077272;122203700 COCONUT:(CNP0238789);SUPERNATURAL:(SN0365421);PUBCHEM:(162967330 162967331 10077272 122203700);LOTUS:(Q104400430) 271581186 621.216 297 4.947 731122737812021546 731117628298236518 2070 +1 1 0.017 0.017 -238.974 1.000 0.804 82.679 C23H41NO11 [M + H]+ C23H42NO11+ ICBKEANHINZGOF InChI=1S/C23H41NO11/c1-26-15-11-24-23(25)35-22-18(34-14-17(28-3)21(22)31-6)13-33-10-8-7-9-32-12-16(27-2)20(30-5)19(15)29-4/h7-8,15-22H,9-14H2,1-6H3,(H,24,25) COC1CNC(=O)OC2C(COCC=CCOCC(C(C1OC)OC)OC)OCC(C2OC)OC -0.800 16742665;10207586;90945708 PUBCHEM:(16742665 10207586 90945708) 2 508.276 297 4.949 731122984848139540 731117628335985258 2071 +1 1 0.244 0.244 -400.313 0.999 0.958 58.264 C29H36N2O11 [M + H]+ C29H37N2O11+ MDCXDLDKQKBOES InChI=1S/C29H36N2O11/c1-4-13-15(9-19-22-16(10-20(30-19)27(37)39-3)14-7-5-6-8-18(14)31-22)17(26(36)38-2)12-40-28(13)42-29-25(35)24(34)23(33)21(11-32)41-29/h4-8,12-13,15,19-21,23-25,28-35H,1,9-11H2,2-3H3 methyl 1-{[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate COC(=O)C1CC2=C(C(N1)CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)NC5=CC=CC=C25 0.600 101998586;162870404 COCONUT:(CNP0134864);SUPERNATURAL:(SN0222387);PUBCHEM:(101998586 162870404);PUBMED 3145794 589.240 297 4.950 731122774856114707 731117628419871346 2073 +1 1 0.168 0.168 -155.231 1.000 1.000 219.242 C13H14O3 [M + H]+ C13H15O3+ JRWKMIYLVXKKAN InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3 Bitalin A CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)CO 1.700 10262829;25763836;12414277 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0240267);HMDB:(HMDB0040358);CHEBI:(174109);SUPERNATURAL:(SN0173531);MESH:(25763836);FooDB:(FDB020086);PUBCHEM:(10262829 25763836 12414277);DSSTox:(DTXSID301318603);LOTUS:(Q104250520 Q105134140);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JRWKMIYLVXKKAN-UHFFFAOYSA-N) 138297737342 219.102 297 4.951 731122702445650040 731117628507951738 2075 +1 1 0.386 0.875 -32.186 0.990 0.254 61.111 C26H34O11 [M + H]+ C26H35O11+ AHYOMNWKYGMYMB InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3 2-{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O 0.500 74191750;53483794;23843970;162947824;162947825;162947826;162947827;162947828;162947829;98642852;10075432;25061234;25061482;93473216;93473217;93473218;44560003 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038927);SUPERNATURAL:(SN0006144);FooDB:(FDB018394);PUBCHEM:(74191750 53483794 23843970 162947824 162947825 162947826 162947827 162947828 162947829 98642852 10075432 25061234 25061482 93473216 93473217 93473218 44560003);GNPS:(CCMSLIB00000845274 CCMSLIB00000849043 CCMSLIB00000849042);COCONUT:(CNP0218396);NORMAN:(NS00097586);CHEBI:(177948);DSSTox:(DTXSID401271214 DTXSID901255152);LOTUS:(Q104888461 Q104888462 Q104912581 Q104912565 Q104912579 Q104912563);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(AHYOMNWKYGMYMB-UHFFFAOYSA-N) 138298003578 523.218 297 4.952 731122743600161089 731117628545700478 2076 +1 1 0.569 0.933 -30.765 0.954 0.435 36.070 C26H34O11 [M + H3N + H]+ C26H38NO11+ AHYOMNWKYGMYMB InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3 2-{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O 0.500 74191750;53483794;23843970;162947824;162947825;162947826;162947827;162947828;162947829;98642852;10075432;25061234;25061482;93473216;93473217;93473218;44560003 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038927);SUPERNATURAL:(SN0006144);FooDB:(FDB018394);PUBCHEM:(74191750 53483794 23843970 162947824 162947825 162947826 162947827 162947828 162947829 98642852 10075432 25061234 25061482 93473216 93473217 93473218 44560003);GNPS:(CCMSLIB00000845274 CCMSLIB00000849043 CCMSLIB00000849042);COCONUT:(CNP0218396);NORMAN:(NS00097586);CHEBI:(177948);DSSTox:(DTXSID401271214 DTXSID901255152);LOTUS:(Q104888461 Q104888462 Q104912581 Q104912565 Q104912579 Q104912563);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(AHYOMNWKYGMYMB-UHFFFAOYSA-N) 138298003578 540.245 297 4.952 731122745063973196 731117628621197958 2078 +1 2 0.492 0.492 -64.700 0.124 0.500 65.797 C21H34O11 [M + H3N + H]+ C21H38NO11+ FSTIKTPQGMHLFJ InChI=1S/C21H34O11/c1-11-4-3-5-12(2)18(26)30-9-21(27)10-31-20(17(21)25)29-8-13-14(22)15(23)16(24)19(32-13)28-7-6-11/h5,11,13-17,19-20,22-25,27H,3-4,6-10H2,1-2H3 7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1⁴,⁷]tetracos-11-en-10-one CC1CCC=C(C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OCC1)O)O)O)O)C -1.200 163009260;137656629;139600251;71694462;153274364;78151423 COCONUT:(CNP0284161);TeroMol:(TKC022725 TKC205752);CHEBI:(181670);SUPERNATURAL:(SN0094587);PUBCHEM:(163009260 137656629 139600251 71694462 153274364 78151423);PUBMED:(null) 11534434 480.245 297 4.953 731122720523100393 731117628658946698 2079 +1 2 0.043 0.043 -520.976 0.020 0.045 61.806 C22H41N5O7 [M + Na]+ C22H41N5NaO7+ FGASCQWQFGSJRN InChI=1S/C22H41N5O7/c1-10(2)9-13(23)18(29)21(32)27-17(12(5)6)20(31)26-16(11(3)4)19(30)25-14(22(33)34)7-8-15(24)28/h10-14,16-18,29H,7-9,23H2,1-6H3,(H2,24,28)(H,25,30)(H,26,31)(H,27,32)(H,33,34) 2-{[2-({2-[(3-amino-1,2-dihydroxy-5-methylhexylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoic acid CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)O)O)N -2.300 162992355 COCONUT:(CNP0265408);SUPERNATURAL:(SN0084752);PUBCHEM:(162992355) 3145730 510.292 297 4.954 731122780174492202 731117628738638482 2081 +1 1 0.266 0.266 -94.160 1.000 0.710 11.632 C21H36O11 [M + Na]+ C21H36NaO11+ UZALKJRPASPETQ InChI=1S/C21H36O11/c1-12(6-7-22)4-3-5-13(2)8-29-19-17(26)16(25)15(24)14(32-19)9-30-20-18(27)21(28,10-23)11-31-20/h5-6,14-20,22-28H,3-4,7-11H2,1-2H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl)oxy]oxane-3,4,5-triol CC(=CCO)CCC=C(C)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O -1.700 162917014;162917015 COCONUT:(CNP0186336);TeroMol:(TKC019266);SUPERNATURAL:(SN0383943);PUBCHEM:(162917014 162917015) 11534338 487.216 297 4.955 731122747442143574 731117628776387222 2082 +1 1 0.038 0.038 -443.847 0.999 0.957 44.163 C20H24N2O7S [M + H]+ C20H25N2O7S+ BTXTVUJWNPMQBT InChI=1S/C20H24N2O7S/c1-30(27,28)17-3-2-15(7-16(17)22(25)26)19(24)29-11-18(23)21-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,23) [(Adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-] 2.900 5184800 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(5184800);PUBMED 67108930 437.139 297 4.958 731122810281206413 731117628814135962 2083 +1 1 0.761 0.798 -149.625 1.000 1.000 138.782 C19H23NO5 [M + H]+ C19H24NO5+ RGVPOXRFEPSFGH InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3 Tretoquinol COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O 2.500 162640476;5581;65772;12224034;24848378 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00052254 NS00096953);HMDB:(HMDB0253488);BloodExposome:(656634 23724963 29138 5581 65772 29137);CHEBI:(135461);MESH:(5581 65772);PUBCHEM:(162640476 5581 65772 12224034 24848378);DSSTox:(DTXSID00931229 DTXSID10222852 DTXSID1048756 DTXSID7023695);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741678 346.165 298 4.960 731122784700146253 731117628856079006 2084 +1 1 0.255 0.255 -255.880 0.991 0.333 68.687 C12H15NO4 [M + H]+ C12H16NO4+ HVJMEAOTIUMIBJ InChI=1S/C12H15NO4/c1-8(2)10(11(14)15)13-12(16)17-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,16)(H,14,15) 2,3,4,4,4-Pentadeuterio-2-(phenoxycarbonylamino)-3-(trideuteriomethyl)butanoic acid CC(C)C(C(=O)O)NC(=O)OC1=CC=CC=C1 2.500 9816135;163409015;14186250;14186251;71751589;45040224 MESH:(9816135);PUBCHEM:(9816135 163409015 14186250 14186251 71751589 45040224);DSSTox:(DTXSID30431202);PUBMED:(null) 137438953542 238.108 298 4.961 731122706363130009 731117628893827746 2085 +1 1 0.271 0.271 -241.315 0.999 0.500 123.782 C12H17NO5 [M + H]+ C12H18NO5+ BDISLHPIKVZWDN InChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9-7-5-4-6(17-7)8(9)10(14)15/h4-9H,1-3H3,(H,13,16)(H,14,15) (1S,2R,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid CC(C)(C)OC(=O)NC1C2C=CC(C1C(=O)O)O2 1.000 17039348;124832991;124832990;97106897;99726555;99726556;99726557;93481160;11242264;98066554;98066555;10999640;25631107;138111850 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(17039348 124832991 124832990 97106897 99726555 99726556 99726557 93481160 11242264 98066554 98066555 10999640 25631107 138111850) 67108866 256.118 298 4.961 731122755457458553 731117628931576486 2086 +1 1 0.310 0.310 -344.404 0.903 0.644 143.931 C27H39NO8 [M + H]+ C27H40NO8+ DKAJJLPTJBSTIK InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32) 17-Hydroxy-Isomigrastatin CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C)OC)O 1.700 101765558;162901717;162901718;10118106;73000108;11540678 COCONUT:(CNP0169871);SUPERNATURAL:(SN0067810);PUBCHEM:(101765558 162901717 162901718 10118106 73000108 11540678);LOTUS:(Q104982960 Q75067880) 271581186 506.275 298 4.963 731122816807543470 731117628969325226 2087 +1 6 0.016 0.016 -444.037 0.028 0.029 18.189 C24H34N2O4S3 [M + H]+ C24H35N2O4S3+ FSYLPUMJHGADJA InChI=1S/C24H34N2O4S3/c1-25(2)11-9-14-13-16(28-5)17(27)23-20(14)32-24-19(30-7)18(29-6)21(31-8)15(22(24)33-23)10-12-26(3)4/h13,27H,9-12H2,1-8H3 4,9-bis[2-(dimethylamino)ethyl]-2,6,7-trimethoxy-8-(methylsulfanyl)thianthren-1-ol CN(C)CCC1=CC(=C(C2=C1SC3=C(C(=C(C(=C3S2)CCN(C)C)SC)OC)OC)O)OC 4.800 16116096 COCONUT:(CNP0360538);SUPERNATURAL:(SN0094730);PUBCHEM:(16116096);LOTUS:(Q105000923);PUBMED 271581250 511.177 298 4.965 731122821819736810 731117629049017010 2089 +1 1 0.076 0.076 -233.720 0.670 0.592 75.481 C18H24N2O6S [M + H]+ C18H25N2O6S+ KVYDDNILPOZLRN InChI=1S/C18H24N2O6S/c1-2-9-19-17(21)14-26-18(22)8-5-15-3-6-16(7-4-15)27(23,24)20-10-12-25-13-11-20/h3-8H,2,9-14H2,1H3,(H,19,21) [2-oxo-2-(propylamino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate CCCNC(=O)COC(=O)C=CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2 1.200 8790146 PUBCHEM:(8790146) 2 397.144 298 4.965 731123898958952084 731117629124514490 2091 +1 1 0.053 0.053 -561.426 0.857 0.820 49.467 C25H26F3N5O3S [M + H]+ C25H27F3N5O3S+ QQKJIZOFAXRQPI InChI=1S/C25H26F3N5O3S/c1-16-29-21-12-20(6-7-22(21)37-16)35-15-19(34)13-32-8-10-33(11-9-32)14-23-30-24(36-31-23)17-2-4-18(5-3-17)25(26,27)28/h2-7,12,19,34H,8-11,13-15H2,1H3 3-(2-Methylbenzothiazol-5-yloxy)-1-[4-({5-[4-(trifluoromethyl)phenyl]-(1,2,4-oxadiazol-3-yl)}methyl)piperazinyl]propan-2-ol CC1=NC2=C(S1)C=CC(=C2)OCC(CN3CCN(CC3)CC4=NOC(=N4)C5=CC=C(C=C5)C(F)(F)F)O 4.300 9936917;23598903;10119383 MESH:(10119383);PUBCHEM:(9936917 23598903 10119383);PUBMED 70 534.180 298 4.968 731122837737120527 731117629317452490 2095 +1 1 0.022 0.022 -339.386 1.000 1.000 38.547 C17H26N2O3 [M + H]+ C17H27N2O3+ BCCREUFCSIMJFS InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21) N-[3-[3-[(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)methyl]phenoxy]propyl]-2-hydroxyacetamide C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CO 2.057 71752046;36688208;91276 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00005386);HMDB:(HMDB0257317);BloodExposome:(91276);MESH:(91276);PUBCHEM:(71752046 36688208 91276);DSSTox:(DTXSID30228937 DTXSID80913548);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741646 307.202 298 4.969 731122823317103344 731117629359395534 2097 +1 1 0.055 0.055 -904.472 0.909 0.999 54.360 C40H55NO13 [M + Na]+ C40H55NNaO13+ KORXNOWCVVACSW InChI=1S/C40H55NO13/c1-21(2)16-28(43)41-30-32(54-29(44)11-10-23-8-6-5-7-9-23)31(45)25(19-42)53-34(30)52-24-17-37(4)26-13-15-39(51)20-38(26,33(46)22(39)3)14-12-27(37)40(18-24,35(47)48)36(49)50/h5-9,21,24-27,30-34,42,45-46,51H,3,10-20H2,1-2,4H3,(H,41,43)(H,47,48)(H,49,50) 13,15-dihydroxy-7-{[5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanamido)-4-[(3-phenylpropanoyl)oxy]oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid CC(C)CC(=O)NC1C(C(C(OC1OC2CC3(C4CCC5(CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)O)C)CO)O)OC(=O)CCC6=CC=CC=C6 2.500 21679201;21123511;162935594;146159662;156818;90475818 COCONUT:(CNP0205675);TeroMol:(TKC017106 TKC097273 TKC097274);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0191303);MESH:(156818 21123511 21679201 90475818 146159662);PUBCHEM:(21679201 21123511 162935594 146159662 156818 90475818);DSSTox:(DTXSID70996204);LOTUS:(Q105143975);PUBMED:(null) 137786032198 780.356 298 4.970 731123101781141270 731117629434893014 2099 +1 1 0.302 0.302 -190.248 1.000 0.977 110.053 C21H39NO11 [M + H]+ C21H40NO11+ QOFHGUDPNFUDAH InChI=1S/C21H39NO11/c1-11(23)22-14-17(27-5)16(13(10-25-3)31-20(14)30-8)33-21-19(29-7)18(28-6)15(26-4)12(32-21)9-24-2/h12-21H,9-10H2,1-8H3,(H,22,23) beta-Mannosyl-(1-4)-N-acetylglucosamine, permethyl CC(=O)NC1C(C(C(OC1OC)COC)OC2C(C(C(C(O2)COC)OC)OC)OC)OC -1.500 6427836 PUBCHEM:(6427836) 2 482.260 298 4.972 731122850248729381 731117629552333534 2102 +1 1 0.251 0.382 -74.721 0.999 0.990 39.858 C33H40O20 [M + H]+ C33H41O20+ BFCXCFJUDBNEMU InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3 Clovin CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O -2.600 154831546;157009974;5488716;154497328;101621377;162906643;162906644;162906645;162906646;162906647;13845945;139031041;44259113;44259176 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0175038);HMDB:(HMDB0037353 HMDB0302850);CHEBI:(191684);LIPIDMAPS:(LMPK12112063 LMPK12112127);SUPERNATURAL:(SN0023814);FooDB:(FDB006539 FDB016376);PUBCHEM:(154831546 157009974 5488716 154497328 101621377 162906643 162906644 162906645 162906646 162906647 13845945 139031041 44259113 44259176);DSSTox:(DTXSID10231489);LOTUS:(Q104933967 Q104933977 Q104933978 Q115950638 Q104933980 Q83112435);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(BFCXCFJUDBNEMU-UHFFFAOYSA-N) 140445220922 757.219 298 4.972 731122761987989945 731117629590082274 2103 +1 1 0.205 0.205 -164.994 1.000 0.813 52.259 C18H17NO5 [M + H]+ C18H18NO5+ QIPDEXHJCVHMKQ InChI=1S/C18H17NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,20-21H,11H2,1H3,(H,19,23) Terrestriamide COC1=C(C=CC(=C1)C=CC(=O)NCC(=O)C2=CC=C(C=C2)O)O 2.180 5321824;78385581 COCONUT:(CNP0319934);CHEBI:(138852);SUPERNATURAL:(SN0306427);KEGG:(C17839);PUBCHEM:(5321824 78385581);LOTUS:(Q104399188 Q105221534);PUBMED:(null);KNAPSACK:(QIPDEXHJCVHMKQ-UHFFFAOYSA-N) 271581554 328.119 299 4.975 731123006729823657 731117629665579754 2105 +1 1 0.130 0.130 -416.009 0.997 0.945 105.894 C23H31N5O7 [M + H]+ C23H32N5O7+ AKCWCYWHCUWMHD InChI=1S/C23H31N5O7/c1-12(29)32-10-16-18(33-13(2)30)19(34-14(3)31)23(35-16)28-21(15-8-6-4-5-7-9-15)27-17-20(24)25-11-26-22(17)28/h11,15-16,18-19,23H,4-10H2,1-3H3,(H2,24,25,26) 2'-O,3'-O,5'-O-Triacetyl-8-cycloheptyladenosine CC(=O)OCC1C(C(C(O1)N2C(=NC3=C(N=CN=C32)N)C4CCCCCC4)OC(=O)C)OC(=O)C 2.000 102343191 PUBCHEM:(102343191) 2 490.229 299 4.979 731122772213703165 731117629707522798 2106 +1 2 0.248 0.248 -143.265 0.012 0.337 80.907 C16H28O10 [M + H3N + H]+ C16H32NO10+ VZZHEBYDFLQLOV InChI=1S/C16H28O10/c1-4-16(2,3)26-15-13(22)11(20)10(19)8(25-15)6-24-14-12(21)9(18)7(17)5-23-14/h4,7-15,17-22H,1,5-6H2,2-3H3 CC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O -2.028 TeroMol:(TKC018794) 8388608 398.203 299 4.981 731122832884310780 731117629745271538 2107 +1 2 0.106 0.106 -337.596 0.221 0.322 59.456 C27H27N7O3 [M + H]+ C27H28N7O3+ SCNJPRUXBGWNTB InChI=1S/C27H27N7O3/c35-25(19-8-9-22-20(14-19)15-28-30-22)32-12-10-27(11-13-32)26(36)33(17-34(27)21-4-2-1-3-5-21)16-23-29-24(31-37-23)18-6-7-18/h1-5,8-9,14-15,18H,6-7,10-13,16-17H2,(H,28,30) 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one C1CC1C2=NOC(=N2)CN3CN(C4(C3=O)CCN(CC4)C(=O)C5=CC6=C(C=C5)NN=C6)C7=CC=CC=C7 2.900 124185620 PUBCHEMANNOTATIONBIO;PUBCHEM:(124185620) 16777218 498.227 299 4.982 731122862441571177 731117629787214582 2108 +1 1 0.056 0.056 -533.670 0.950 0.881 169.507 C30H41N3O10 [M + K]+ C30H41KN3O10+ SOMBNBNRGKHTPF InChI=1S/C30H41N3O10/c1-30(2,3)31-29(36)43-17-20-16-32(27(34)18-12-21(37-4)25(41-8)22(13-18)38-5)10-11-33(20)28(35)19-14-23(39-6)26(42-9)24(15-19)40-7/h12-15,20H,10-11,16-17H2,1-9H3,(H,31,36) Carbamic acid, (1,1-dimethylethyl)-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester CC(C)(C)NC(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC 2.900 457881 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(457881);DSSTox:(DTXSID50926342);PUBMED:(null) 137506062402 642.240 299 4.983 731122857156748125 731117629833351930 2109 +1 1 0.040 0.040 -770.513 0.994 0.999 44.197 C31H35N3O9 [M + Na]+ C31H35N3NaO9+ CYRXLYVOHCLIMN InChI=1S/C31H35N3O9/c1-8-12(2)31(40)43-11-18-19-15(24(35)13(3)29(41-6)27(19)38)9-16-22-20-21(25(36)14(4)30(42-7)28(20)39)26(37)23(33(22)5)17(10-32)34(16)18/h8,16-18,22-23,26,36-37,39H,9,11H2,1-7H3 Renieramycin N CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4C(C5=C(C3N4C)C(=C(C(=C5O)C)OC)O)O)C#N)C(=O)C(=C(C2=O)OC)C 1.400 157731442;162872097;11284792;72783630 COCONUT:(CNP0136809);SUPERNATURAL:(SN0059165);PUBCHEM:(157731442 162872097 11284792 72783630);LOTUS:(Q110177673 Q104972520);PUBMED;KNAPSACK:(CYRXLYVOHCLIMN-UHFFFAOYSA-N) 271581266 616.225 299 4.984 731122863225906046 731117629871100670 2110 +1 1 0.623 0.791 -14.367 1.000 1.000 192.319 C30H26O12 [M + H]+ C30H27O12+ XFZJEEAOWLFHDH InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 Endotelon C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 2.400 154831900;17751036;101022208;101022210;101236696;101416648;102509284;161700777;9959902;53298518;155563529;146637237;5320711;154040150;154497278;102012878;102150301;137425833;102328562;102328563;101986441;101990388;162922582;126736033;92252675;92252677;3246477;25185422;10303632;143283324;12967793;164090910;164090911;164090912;11180720;11250133;11342217;11399041;149207949;13269082;13269084;13269085;13269086;13269087;13269088;13269089;13269090;13269091;13269092;122738;130556;146798;147299;360757;442677;12109519;44318001;24823045 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013690 HMDB0029754 HMDB0033973 HMDB0033974 HMDB0037968);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(146798 11250133 130556 147299 122738);LIPIDMAPS:(LMPK12030001 LMPK12030002 LMPK12030003 LMPK12030004);SUPERNATURAL:(SN0429178);MESH:(122738 130556 146798 9959902 11250133);FooDB:(FDB000958 FDB012204 FDB012205 FDB012206 FDB016771 FDB017144 FDB021688);PUBCHEM:(154831900 17751036 101022208 101022210 101236696 101416648 102509284 161700777 9959902 53298518 155563529 146637237 5320711 154040150 154497278 102012878 102150301 137425833 102328562 102328563 101986441 101990388 162922582 126736033 92252675 92252677 3246477 25185422 10303632 143283324 12967793 164090910 164090911 164090912 11180720 11250133 11342217 11399041 149207949 13269082 13269084 13269085 13269086 13269087 13269088 13269089 13269090 13269091 13269092 122738 130556 146798 147299 360757 442677 12109519 44318001 24823045);GNPS:(CCMSLIB00000081691);COCONUT:(CNP0192174);NORMAN:(NS00094718 NS00094744);METACYC:(CPD-1981 CPD-7631);CHEBI:(27589 173294 75661 75630 75632 75633);KEGG:(C10238 C17639 C10221);DSSTox:(DTXSID00331902 DTXSID00935146 DTXSID101103141 DTXSID201315456 DTXSID401030238 DTXSID50183357 DTXSID60178193 DTXSID701028797);LOTUS:(Q7247552 Q105327438 Q105327441 Q82096678 Q105327448 Q115972275 Q7247553 Q104252503 Q7247555 Q27145455 Q105327445 Q115971112 Q7247551 Q82911159 Q115971691);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XFZJEEAOWLFHDH-UHFFFAOYSA-N) 140516792702 579.151 299 4.984 731122947703383089 731117629913043714 2111 +1 1 0.340 0.340 -117.083 1.000 1.000 112.228 C9H10ClN5O3 [M + H]+ C9H11ClN5O3+ MATMQDMQFSFQHB InChI=1S/C9H10ClN5O3/c10-7-2-1-6(3-11-7)5-14-8(16)4-12-9(14)13-15(17)18/h1-3,8,16H,4-5H2,(H,12,13) 1-(6-chloro-3-pyridylmethyl)-5-hydroxyl-N-nitroimidazolidin-2-ylideneamine C1C(N(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl)O 0.300 137177224;135556635;136241533;19417551 PUBCHEMANNOTATIONBIO;NORMAN:(NS00014288 NS00117221);PUBCHEM:(137177224 135556635 136241533 19417551);DSSTox:(DTXSID801016612);PUBCHEMANNOTATIONDRUG 137489547266 272.055 299 4.984 731122991395448107 731117629954986758 2112 +1 1 0.167 0.167 -157.294 1.000 1.000 114.290 C20H43NO5 [M + H]+ C20H44NO5+ CXEMCDJVQJMUAG InChI=1S/C20H43NO5/c1-2-3-4-5-6-7-8-9-14-20(24)19-21(25-17-12-10-15-22)26-18-13-11-16-23/h20,22-24H,2-19H2,1H3 1-[Bis(4-hydroxybutoxy)amino]dodecan-2-ol CCCCCCCCCCC(CN(OCCCCO)OCCCCO)O 4.800 88696960 PUBCHEM:(88696960) 2 378.322 299 4.984 731123009963632052 731117629992735498 2113 +1 1 0.281 0.281 -82.631 1.000 1.000 112.449 C15H12O6 [M + H]+ C15H13O6+ FNUPUYFWZXZMIE InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H Fustin C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O 1.300 5316712;5316714;5317435;72282;246330;439493;12310641 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(72282);SUPERNATURAL:(SN0090721);MESH:(5317435);PUBCHEM:(5316712 5316714 5317435 72282 246330 439493 12310641);GNPS:(CCMSLIB00000847789);COCONUT:(CNP0149925);NORMAN:(NS00050222 NS00097416);CHEBI:(5202);KEGG:(C01378);DSSTox:(DTXSID401136309 DTXSID70871986 DTXSID801021299);LOTUS:(Q104998541 Q5510352);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FNUPUYFWZXZMIE-UHFFFAOYSA-N) 137765327222 289.071 299 4.984 731122784096166466 731117630030484238 2114 +1 1 0.092 0.092 -168.457 0.778 0.254 75.018 C19H14N4O4 [M + H]+ C19H15N4O4+ MRLAMKNIHDPZFI InChI=1S/C19H14N4O4/c1-22(25)14-8-9-15-16(11-14)23(26)18(21-15)12-4-6-13(7-5-12)20-19(24)17-3-2-10-27-17/h2-11,26H,1H2,(H,20,24) N-[2-[4-(furan-2-carbonylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide C=[N+](C1=CC2=C(C=C1)N=C(N2O)C3=CC=C(C=C3)NC(=O)C4=CC=CO4)[O-] 4.000 58674102 PUBCHEM:(58674102) 2 363.109 299 4.985 731122882377098145 731117630068232978 2115 +1 1 0.132 0.132 -560.636 0.999 0.947 157.111 C32H49NO12 [M + H]+ C32H50NO12+ MMHUEGILFYRQIL InChI=1S/C32H49NO12/c1-3-42-28-27(37)26(36)25(17-35)44-32(28)45-31-23(14-19-7-5-4-6-8-19)22(24(18-43-31)30(40)41-2)10-9-20-13-21(29(38)39)16-33(15-20)11-12-34/h9-10,14,18,20-23,25-28,31-32,34-37H,3-8,11-13,15-17H2,1-2H3,(H,38,39) 5-[2-[3-(cyclohexylidenemethyl)-2-[3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate CCOC1C(C(C(OC1OC2C(C(C(=CO2)C(=O)OC)C=CC3CC(CN(C3)CCO)C(=O)O)C=C4CCCCC4)CO)O)O -1.300 162813769;162813770;162813771;162813772 COCONUT:(CNP0070102);PUBCHEM:(162813769 162813770 162813771 162813772) 2097154 640.334 299 4.985 731122810310566552 731117630110176022 2116 +1 1 0.013 0.013 -219.953 1.000 1.000 133.346 C11H13O4 [M + H]+ C11H14O4+ FLBQBWFIUUZOTJ InChI=1S/C11H13O4/c1-13-9-6-4-8(5-7-9)10(14-2)11(12)15-3/h4-7H,1-3H3 [1,2-Dimethoxy-1-(4-methoxyphenyl)-2-oxoethyl]radical CO[C]1C=CC(=C(C(=O)OC)OC)C=C1 1.400 132938255 PUBCHEM:(132938255) 2 210.089 299 4.986 731122773069341192 731117630147924762 2117 +1 1 0.492 0.492 -451.211 0.978 0.972 176.217 C28H37NO16 [M + H]+ C28H38NO16+ UJBPAWCXSFMZIN InChI=1S/C28H37NO16/c30-16-18(32)22(24(36)37)40-26(20(16)34)44-42-10-4-5-13-14-8-11-12(28(13,9-10)6-7-29-14)2-1-3-15(11)43-45-27-21(35)17(31)19(33)23(41-27)25(38)39/h1-3,10,13-14,16-23,26-27,29-35H,4-9H2,(H,36,37)(H,38,39) (2S,3S,4S,5R)-6-[[(1S,9R,10R)-6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]peroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid C1CC2C3CC4=C(C2(CCN3)CC1OOC5C(C(C(C(O5)C(=O)O)O)O)O)C=CC=C4OOC6C(C(C(C(O6)C(=O)O)O)O)O -3.200 54355898 PUBCHEM:(54355898) 2 644.217 299 4.986 731123045829125633 731117630185673502 2118 +1 1 0.162 0.186 -76.677 1.000 0.045 16.148 C16H28O7 [M + Na]+ C16H28NaO7+ BWDNUPYHNRPALP InChI=1S/C16H28O7/c1-10(2)4-3-5-11(6-7-17)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h4,6,12-21H,3,5,7-9H2,1-2H3 2-{[4-hydroxy-2-(4-methylpent-3-en-1-yl)but-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CCCC(=CCO)COC1C(C(C(C(O1)CO)O)O)O)C 0.095 163187956;162911629;162911630 COCONUT:(CNP0180500);TeroMol:(TKC171926 TKC021857);SUPERNATURAL:(SN0037132);PUBCHEM:(163187956 162911629 162911630);LOTUS:(Q104947134 Q104947133) 279969794 355.173 299 4.987 731123336880269786 731117630223422242 2119 +1 1 0.510 0.510 -183.621 0.998 0.268 109.675 C16H26O9 [M + H]+ C16H27O9+ IEOICVNLNNZYCX InChI=1S/C16H26O9/c1-8(2)6-11(17)24-7-10-12(18)13(19)14(20)16(25-10)23-5-4-9(3)15(21)22/h8,10,12-14,16,18-20H,3-7H2,1-2H3,(H,21,22) CC(C)CC(=O)OCC1C(C(C(C(O1)OCCC(=C)C(=O)O)O)O)O -0.025 TeroMol:(TKC018686) 8388608 363.166 299 4.987 731122817017258681 731117630303114026 2121 +1 1 0.669 0.604 -32.510 1.000 0.999 130.429 C30H24O12 [M + H]+ C30H25O12+ NSEWTSAADLNHNH InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2 5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O 2.400 154828439;101165393;101181684;101376376;101488387;9872976;9877144;9938091;76955682;5089889;15983788;5281710;51012817;51027877;134715108;124143697;124164735;101693861;162897461;162897462;162897463;6325839;145709287;89909462;10415767;165366513;71511193;44566944;138857802;13556387;13556388;59904192;124025;122400215;122400216;71012040;71122402;44460468 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037655 HMDB0037656 HMDB0037657 HMDB0038716 HMDB0303616);BloodExposome:(5089889 134715108 124025);SUPERNATURAL:(SN0253845);MESH:(124025 5089889 5281710 6325839 9872976 44460468 89909462 134715108 138857802 145709287);FooDB:(FDB016777 FDB016779 FDB016780 FDB018124);PUBCHEM:(154828439 101165393 101181684 101376376 101488387 9872976 9877144 9938091 76955682 5089889 15983788 5281710 51012817 51027877 134715108 124143697 124164735 101693861 162897461 162897462 162897463 6325839 145709287 89909462 10415767 165366513 71511193 44566944 138857802 13556387 13556388 59904192 124025 122400215 122400216 71012040 71122402 44460468);GNPS:(CCMSLIB00003137008);COCONUT:(CNP0165094);CHEBI:(28472 191829 169780 191732);KEGG:(C10237);DSSTox:(DTXSID001100970 DTXSID00904175 DTXSID801100974);LOTUS:(Q105184979 Q105184986 Q105184980 Q105184987 Q105184981 Q105184984 Q105184988 Q105184985 Q7247550);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NSEWTSAADLNHNH-UHFFFAOYSA-N) 138301935998 577.135 299 4.987 731123331075353014 731117630265365286 2120 +1 1 0.166 0.340 -247.737 1.000 1.000 178.556 C20H27NO4 [M + H]+ C20H28NO4+ HXLAFSUPPDYFEO InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 Bevantolol, (S)- CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O 3.474 134229286;13591018;36688219;36690918;36690919;2372 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00068610);HMDB:(HMDB0015409);BloodExposome:(2372 36690919 39324);CHEBI:(59185 31282 59186 59184 238698 59187);MESH:(2372);PUBCHEM:(134229286 13591018 36688219 36690918 36690919 2372);DSSTox:(DTXSID5048633 DTXSID70860597);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741678 346.202 299 4.988 731123051239777817 731117630345057070 2122 +1 1 0.334 0.474 -66.740 1.000 1.000 143.404 C28H32O16 [M + H]+ C28H33O16+ AQQFWSYLUDMDBP InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3 Isoscoparin 2''-O-Glucoside COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O -1.400 154831621;74977689;162943397;162943398;72193659;44258163 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0213778);HMDB:(HMDB0037422);CHEBI:(75518);LIPIDMAPS:(LMPK12110747);SUPERNATURAL:(SN0012751);FooDB:(FDB016469);PUBCHEM:(154831621 74977689 162943397 162943398 72193659 44258163);DSSTox:(DTXSID701311330);LOTUS:(Q27145371 Q104917001);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(AQQFWSYLUDMDBP-UHFFFAOYSA-N) 140445220922 625.177 300 4.994 731123863043126746 731117630391194418 2123 +1 1 0.406 0.779 -72.929 1.000 1.000 155.108 C28H32O15 [M + H]+ C28H33O15+ ZYZBKQUODPQPOK InChI=1S/C28H32O15/c1-40-10-4-2-9(3-5-10)12-6-11(31)15-20(34)16(27-24(38)22(36)18(32)13(7-29)42-27)21(35)17(26(15)41-12)28-25(39)23(37)19(33)14(8-30)43-28/h2-6,13-14,18-19,22-25,27-30,32-39H,7-8H2,1H3 5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O -1.900 162467884;162903314;162903315 COCONUT:(CNP0171577);SUPERNATURAL:(SN0484095);PUBCHEM:(162467884 162903314 162903315) 3145730 609.182 300 4.996 731123058659501646 731117630428943158 2124 +1 1 0.774 0.848 -14.339 1.000 1.000 133.127 C21H20O10 [M + H]+ C21H21O10+ SGEWCQFRYRRZDC InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2 Vitexin C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O 0.200 51521844;51521845;9910645;6604315;6713958;5280441;5315264;5378180;51402824;154497677;134766482;134828015;58076568;162921448;162921449;162921450;162921451;162921452;162921453;162921454;25202782;25245530;24211987;140034636;12133241;12313765;12313766;12313767;133567538;49791957;44257650;44257655;44257692;57464656 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0259858 HMDB0301980);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280441);LIPIDMAPS:(LMPK12110194 LMPK12110199 LMPK12110236);SUPERNATURAL:(SN0344636);MESH:(5280441);FooDB:(FDB001706 FDB002501);PUBCHEM:(51521844 51521845 9910645 6604315 6713958 5280441 5315264 5378180 51402824 154497677 134766482 134828015 58076568 162921448 162921449 162921450 162921451 162921452 162921453 162921454 25202782 25245530 24211987 140034636 12133241 12313765 12313766 12313767 133567538 49791957 44257650 44257655 44257692 57464656);GNPS:(CCMSLIB00000081773 CCMSLIB00000084922);COCONUT:(CNP0190943);NORMAN:(NS00018314);METACYC:(VITEXIN);PLANTCYC:(VITEXIN);CHEBI:(16954 91693 57963 192299);KEGG:(C01460);DSSTox:(DTXSID90190287);LOTUS:(Q104197265 Q115949697 Q105252256 Q105252257 Q105252255 Q259075 Q105252253 Q105252271 Q105252261);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SGEWCQFRYRRZDC-UHFFFAOYSA-N) 140516923774 433.114 300 4.997 731123062094636656 731117630475080506 2125 +1 1 0.495 0.495 -95.797 1.000 0.500 82.761 C18H16O2 [M + H]+ C18H17O2+ HFBOKZLZIOUDLD InChI=1S/C18H16O2/c1-19-16-12-14-10-6-7-11-15(14)17(18(16)20-2)13-8-4-3-5-9-13/h3-12H,1-2H3 Dimethoxyphenylnaphthalene COC1=CC2=CC=CC=C2C(=C1OC)C3=CC=CC=C3 4.700 129710663 PUBCHEM:(129710663) 2 265.123 300 4.998 731122819428983507 731117630517023550 2126 +1 1 0.081 0.081 -249.857 1.000 1.000 86.970 C15H19NO6 [M + H]+ C15H20NO6+ TYMFSJMODYALDQ InChI=1S/C15H19NO6/c1-10(2)8-15(12(17)18,13(19)20)16-14(21)22-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,21)(H,17,18)(H,19,20) 2-(Benzyloxycarbonylamino)-2-isobutyl-propanedioic acid CC(C)CC(C(=O)O)(C(=O)O)NC(=O)OCC1=CC=CC=C1 2.300 409316 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(409316);PUBMED:(null) 16777282 310.129 300 5.000 731123066410575483 731117630558966594 2127 +1 1 0.271 0.271 -116.138 1.000 0.499 120.945 C18H18O3 [M + H3N + H]+ C18H22NO3+ WGRIEPVIFFQACJ InChI=1S/C18H18O3/c1-13(14-4-8-16(20-2)9-5-14)12-18(19)15-6-10-17(21-3)11-7-15/h4-12H,1-3H3 1,3-bis(4-methoxyphenyl)but-2-en-1-one CC(=CC(=O)C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC 4.300 5337676;5378170;624792 COCONUT:(CNP0024582);PUBCHEM:(5337676 5378170 624792);DSSTox:(DTXSID70347691);PUBMED:(null) 137441050690 300.160 300 5.001 731123070088980129 731117630600909638 2128 +1 1 0.059 0.059 -252.506 1.000 0.957 24.015 C22H36O12 [M + Na]+ C22H36NaO12+ HRICDPKQYMFUNE InChI=1S/C22H36O12/c1-10(2)5-4-6-11(3)7-14(24)34-22-20(30)18(28)16(26)13(33-22)9-31-21-19(29)17(27)15(25)12(8-23)32-21/h5,7,12-13,15-23,25-30H,4,6,8-9H2,1-3H3 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 3,7-dimethylocta-2,6-dienoate CC(=CCCC(=CC(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C -0.900 162989993;162989994 COCONUT:(CNP0262955);TeroMol:(TKC019348 TKC184388);SUPERNATURAL:(SN0133316);PUBCHEM:(162989993 162989994);LOTUS:(Q105032673) 279969794 515.210 300 5.001 731122782774960695 731117630642852682 2129 +1 3 0.582 0.582 -291.793 0.062 0.064 9.002 C18H24N6O8 [M + H]+ C18H25N6O8+ CWZGXBPVGJVJRZ InChI=1S/C18H24N6O8/c1-6-7(3-8(26)10(19)17(30)31)24-15(29)11-14(22(2)18(24)21-6)23(5-20-11)16-13(28)12(27)9(4-25)32-16/h5,8-10,12-13,16,25-28H,3-4,19H2,1-2H3,(H,30,31) (2S)-2-amino-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-3-hydroxybutanoic acid CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)C4C(C(C(O4)CO)O)O)CC(C(C(=O)O)N)O -4.700 101240025;71464646;71464647 CHEBI:(73626);PUBCHEM:(101240025 71464646 71464647) 34 453.174 300 5.002 731122802324611687 731117630722544466 2131 +1 1 0.059 0.059 -457.482 1.000 0.003 103.544 C20H33NO10 [M + H]+ C20H34NO10+ MCZXTZIIMNQSRN InChI=1S/C20H33NO10/c1-9-6-20(27-5,31-11(3)10(9)2)17(24)18(25)21-19-16-15(28-8-29-19)14(26-4)13(23)12(7-22)30-16/h10-17,19,22-24H,1,6-8H2,2-5H3,(H,21,25) 2-hydroxy-N-[7-hydroxy-6-(hydroxymethyl)-8-methoxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethanimidic acid CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CO)O)OC)OCO2)O)OC)C -1.100 118718435;118718442;78072922 COCONUT:(CNP0336754);SUPERNATURAL:(SN0222310);PUBCHEM:(118718435 118718442 78072922) 3145730 448.219 300 5.002 731122804908302973 731117630764487510 2132 +1 1 0.230 0.230 -186.798 1.000 1.000 131.734 C18H17NO4 [M + H]+ C18H18NO4+ SAGDJEBUJOIANS InChI=1S/C18H17NO4/c1-19-13-3-9-4-16-17(23-8-22-16)6-10(9)18(19)12-5-14(20)15(21-2)7-11(12)13/h4-7,13,18,20H,3,8H2,1-2H3 15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-2(10),3,8,13(18),14,16-hexaen-16-ol CN1C2CC3=CC4=C(C=C3C1C5=CC(=C(C=C25)OC)O)OCO4 2.500 162842117 COCONUT:(CNP0102542);SUPERNATURAL:(SN0340003);PUBCHEM:(162842117) 3145730 312.124 300 5.004 731122816119677603 731117630802236250 2133 +1 1 0.198 0.198 -85.055 1.000 1.000 260.899 C15H20O4 [M - H2O + H]+ C15H19O3+ ZMNAHABFTFEFSR InChI=1S/C15H20O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h11-14,16-17H,1-7H2 C=C1CCC(C(=C)CC2C(CC1O)C(=C)C(=O)O2)O 2.070 TeroMol:(TKC208091) 8388608 247.133 300 5.005 731122819143770824 731117630839984990 2134 +1 1 0.328 0.328 -130.532 1.000 1.000 129.518 C33H38O19 [M + Na]+ C33H38NaO19+ CYZNENPUKZDLFB InChI=1S/C33H38O19/c1-12-22(40)25(43)27(45)31(48-12)52-30-26(44)23(41)18(11-47-20(39)10-33(2,46)9-19(37)38)50-32(30)51-29-24(42)21-16(36)7-15(35)8-17(21)49-28(29)13-3-5-14(34)6-4-13/h3-8,12,18,22-23,25-27,30-32,34-36,40-41,43-46H,9-11H2,1-2H3,(H,37,38) 5-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)O -1.400 163079521;163079522;102294707 COCONUT:(CNP0384632);SUPERNATURAL:(SN0059398);PUBCHEM:(163079521 163079522 102294707);PUBMED:(null) 3145794 761.190 300 5.005 731124103804565908 731117630881928034 2135 +1 4 0.488 0.488 -260.784 0.059 0.039 46.661 C22H14ClNO4 [M + H]+ C22H15ClNO4+ UPRRHVQGUIXWEW InChI=1S/C22H14ClNO4/c23-15-11-9-14(10-12-15)19(25)13-28-20-8-4-3-7-18(20)24-21(26)16-5-1-2-6-17(16)22(24)27/h1-12H,13H2 2-[2-[2-(4-Chlorophenyl)-2-oxoethoxy]phenyl]isoindole-1,3-dione C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=CC=C3OCC(=O)C4=CC=C(C=C4)Cl 4.500 1217718 CHEBI:(112748);PUBCHEM:(1217718);PUBMED 98 392.066 300 5.006 731122850496193331 731117630919676774 2136 +1 5 0.017 0.046 -325.246 0.012 0.096 34.827 C23H18FN5O3 [M + Na]+ C23H18FN5NaO3+ XHQMYSRYYMEOCL InChI=1S/C23H18FN5O3/c24-18-13-25-23(27-16-9-11-17(30)12-10-16)29-21(18)26-15-7-5-14(6-8-15)22(32)28-19-3-1-2-4-20(19)31/h1-13,30-31H,(H,28,32)(H2,25,26,27,29) C1=CC=C(C(=C1)NC(=O)C2=CC=C(C=C2)NC3=NC(=NC=C3F)NC4=CC=C(C=C4)O)O 4.200 44224068 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44224068);PUBMED:(null) 16777282 454.129 300 5.006 731123025465779659 731117630957425514 2137 +1 1 0.020 0.020 -292.452 0.996 0.995 87.840 C13H17F3N4O4 [M + K]+ C13H17F3KN4O4+ RSVPPPHXAASNOL InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3 Prodiamine CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-] 4.200 34469 PUBCHEMANNOTATIONBIO;NORMAN:(NS00009209);HMDB:(HMDB0256792);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(34469);CHEBI:(82032);KEGG:(C18884);PUBCHEM:(34469);DSSTox:(DTXSID1034210);PUBMED 137527296362 389.082 300 5.008 731122896461571009 731117630995174254 2138 +1 1 0.361 0.361 -123.260 1.000 1.000 105.580 C33H38O19 [M + H]+ C33H39O19+ PZZQBFPNMPUQLY InChI=1S/C33H38O19/c1-33(47,8-20(39)40)9-21(41)48-11-19-25(43)26(44)28(46)32(51-19)52-31-27(45)24(42)18(10-34)50-30(31)23-15(37)6-14(36)22-16(38)7-17(49-29(22)23)12-2-4-13(35)5-3-12/h2-7,18-19,24-28,30-32,34-37,42-47H,8-11H2,1H3,(H,39,40) 5-{[6-({2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O)O -2.400 71665645;78144621 COCONUT:(CNP0116666);SUPERNATURAL:(SN0299703);PUBCHEM:(71665645 78144621) 3145730 739.208 301 5.010 731122862777115507 731117631074866034 2139 +1 1 0.015 0.015 -563.828 0.966 0.965 112.536 C14H18N2O8S [M + Na]+ C14H18N2NaO8S+ ZUIQRUZRRLGKCT InChI=1S/C14H18N2O8S/c17-4-6-5-25-12-9(11(20)16(12)10(6)14(23)24)15-8(19)3-1-2-7(18)13(21)22/h7,9,12,17-18H,1-5H2,(H,15,19)(H,21,22)(H,23,24) 7-[(5-carboxy-1,5-dihydroxypentylidene)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid C1C(=C(N2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)O)C(=O)O)CO -1.367 53462357;139653623;134993 COCONUT:(CNP0336477);SUPERNATURAL:(SN0480485);MESH:(134993);PUBCHEM:(53462357 139653623 134993);DSSTox:(DTXSID401005928);PUBMED 137442099270 397.067 301 5.012 731122880019899274 731117631112614774 2141 +1 1 0.144 0.144 -361.299 0.985 0.745 33.867 C23H29NO10 [M + Na]+ C23H29NNaO10+ FNYPZWBJPFEVFN InChI=1S/C23H29NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-7,10,12,14-15,17-20,22-23,25-29H,1,8-9,11H2/p+1 3-ethenyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=C[N+](=CC=C3)CCO -0.800 76372244;76372245;56598336;56598337 TeroMol:(TKC020842);CHEBI:(69647);SUPERNATURAL:(SN0090837);PUBCHEM:(76372244 76372245 56598336 56598337);LOTUS:(Q110172877 Q27137988);PUBMED:(null) 277872738 502.169 301 5.013 731122911955330013 731117631192306558 2143 +1 1 0.071 0.071 -278.645 1.000 0.983 93.070 C13H15NO3 [M + H]+ C13H16NO3+ GTCOYDATLWEUSZ InChI=1S/C13H15NO3/c1-3-16-11-6-4-10(5-7-11)8-12-13(15)17-9(2)14-12/h4,6,8H,3,5,7H2,1-2H3 CCOC1=CC=C(CC1)C=C2C(=O)OC(=N2)C 1.800 78146275 COCONUT:(CNP0446940);PUBCHEM:(78146275) 2097154 234.113 301 5.014 731122854011020091 731117631313941378 2144 +1 1 0.108 0.108 -367.275 1.000 0.997 59.735 C25H35NO12 [M + H]+ C25H36NO12+ XJOBZEIHMSEVFJ InChI=1S/C25H35NO12/c1-11(24(34)26-3)8-12(2)35-14-6-4-13(5-7-14)22-21(33)23(18(30)16(10-28)36-22)38-25-20(32)19(31)17(29)15(9-27)37-25/h4-8,15-23,25,27-33H,2,9-10H2,1,3H3,(H,26,34) (2E)-4-[4-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]-N,2-dimethylpenta-2,4-dienamide CC(=CC(=C)OC1=CC=C(C=C1)C2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)C(=O)NC -1.600 89835819 PUBCHEM:(89835819) 2 542.224 301 5.014 731124131344366021 731117631393633162 2146 +1 1 0.828 0.828 -119.184 1.000 1.000 69.464 C17H19NO5 [M + H]+ C17H20NO5+ BSSHMYPXYJVTFA InChI=1S/C17H19NO5/c1-22-15-6-3-11(9-16(15)23-2)7-8-18-17(21)13-10-12(19)4-5-14(13)20/h3-6,9-10,19-20H,7-8H2,1-2H3,(H,18,21) N-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxybenzamide COC1=C(C=C(C=C1)CCNC(=O)C2=C(C=CC(=C2)O)O)OC 2.366 126678401 PUBCHEM:(126678401) 2 318.134 301 5.014 731124159236487833 731117631355884422 2145 +1 1 0.348 0.348 -210.671 1.000 0.995 80.855 C19H21NO3 [M + H]+ C19H22NO3+ FQXXSQDCDRQNQE InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 Thebaine CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC 2.200 58665286;6566025;5321926;5324289;5390100;5421844;5421845;16408434;53813840;5566311;126538458;667455;932843;932845;71752499;71752500;44658586;131706816;11001436;68336472;11278358;8270;408120;91104254;3690101;133687239;11865354;24795619 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029378);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5324289);SUPERNATURAL:(SN0093155);MESH:(5324289);PUBCHEM:(58665286 6566025 5321926 5324289 5390100 5421844 5421845 16408434 53813840 5566311 126538458 667455 932843 932845 71752499 71752500 44658586 131706816 11001436 68336472 11278358 8270 408120 91104254 3690101 133687239 11865354 24795619);COCONUT:(CNP0182162);NORMAN:(NS00005833 NS00079592);METACYC:(CPD-7710);PLANTCYC:(CPD-7710);CHEBI:(59953 9519);KEGG:(C06173);DSSTox:(DTXSID00858467 DTXSID30234053 DTXSID60858468 DTXSID7046099 DTXSID70859209 DTXSID80208360);LOTUS:(Q104999993 Q410169 Q104999988);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FQXXSQDCDRQNQE-UHFFFAOYSA-N) 137832565118 312.160 301 5.015 731124161367194276 731117631473324942 2147 +1 1 0.531 0.776 -124.427 1.000 0.974 55.404 C18H19NO2 [M + H]+ C18H20NO2+ QRJZCXSRTBCYIW InChI=1S/C18H19NO2/c1-10-7-12-5-6-19(2)14-9-11-3-4-15(20)18(21)17(11)13(8-10)16(12)14/h3-4,7-8,14,20-21H,5-6,9H2,1-2H3 (R)-(-)-2-Methyl-apomorphine hydrochloride CC1=CC2=C3C(CC4=C(C3=C1)C(=C(C=C4)O)O)N(CC2)C 3.514 44567292 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44567292);PUBMED:(null) 16777282 282.150 301 5.018 731122855407723345 731117631553016726 2150 +1 1 0.084 0.084 -565.108 1.000 0.358 12.084 C19H25NO8 [M + Na]+ C19H25NNaO8+ GWMMTXPUFREJAY InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3 ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O 0.400 101630361;131751633 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0305605);HMDB:(HMDB0034873);CHEBI:(190835);SUPERNATURAL:(SN0117205);FooDB:(FDB013447);PUBCHEM:(101630361 131751633);DSSTox:(DTXSID401211606);PUBCHEMANNOTATIONDRUG:(null) 138029301802 418.148 301 5.018 731124167956445894 731117631511073682 2149 +1 1 0.048 0.048 -471.572 1.000 1.000 65.624 C19H26N2O7S [M + H]+ C19H27N2O7S+ WVGJMLNROJKXCD InChI=1S/C19H26N2O7S/c1-6-25-15(22)12-21(18(24)26-7-2)29-20(5)17(23)27-14-10-8-9-13-11-19(3,4)28-16(13)14/h8-10H,6-7,11-12H2,1-5H3 Glycine, (((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(ethoxycarbonyl)-, ethyl ester CCOC(=O)CN(C(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C 4.077 3067963 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3067963);DSSTox:(DTXSID10231843) 137506062338 427.154 301 5.020 731124134787889649 731117631590765466 2151 +1 1 0.533 0.533 -205.034 1.000 1.000 67.497 C15H19NO5 [M + H]+ C15H20NO5+ ZPTWGJWTXJLCIJ InChI=1S/C15H19NO5/c1-19-12-9-11(10-13(20-2)15(12)18)3-4-14(17)16-5-7-21-8-6-16/h3-4,9-10,18H,5-8H2,1-2H3 COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCOCC2 1.000 6445048;209431 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445048 209431) 67108866 294.134 301 5.024 731124137744873981 731117631628514206 2152 +1 1 0.363 0.905 -174.638 1.000 1.000 98.664 C16H21NO5 [M + H]+ C16H22NO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 308.150 302 5.025 731124147119143499 731117631670457250 2153 +1 1 0.069 0.069 -583.977 0.999 0.490 127.529 C29H39N5O9 [M + H]+ C29H40N5O9+ DOGQITILNDNRKT InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36,39,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35) 11a-Hydroxytigecycline CC(C)(C)NCC(=O)NC1=CC(=C2CC3CC4C(C(=O)C(=C(C4(C(=O)C3(C(=O)C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C 0.600 101769947;122706448;122706449 MiMeDB:(MMDBc0055155);METACYC:(CPD-19261);CHEBI:(142709);MESH:(101769947 122706448);PUBCHEM:(101769947 122706448 122706449);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 1107298406 602.282 302 5.026 731122921048581107 731117631750149034 2155 +1 1 0.541 0.541 -52.005 1.000 0.973 110.458 C22H28O7 [M + H]+ C22H29O7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 405.192 302 5.027 731122882255463317 731117631787897774 2156 +1 1 0.045 0.045 -1070.369 0.975 0.986 70.331 C34H45N3O7 [M + Na]+ C34H45N3NaO7+ IITVZLJJWPWDMB InChI=1S/C34H45N3O7/c1-20-4-7-23(12-22-10-11-36-33(35)14-22)27(37-20)19-43-32-16-24(15-31(42-3)34(32)40)29-18-25(38)17-26(44-29)8-5-21-6-9-28(39)30(13-21)41-2/h6,9-11,13-16,20,23,25-27,29,37-40H,4-5,7-8,12,17-19H2,1-3H3,(H2,35,36) 2-[3-({3-[(2-aminopyridin-4-yl)methyl]-6-methylpiperidin-2-yl}methoxy)-4-hydroxy-5-methoxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol CC1CCC(C(N1)COC2=CC(=CC(=C2O)OC)C3CC(CC(O3)CCC4=CC(=C(C=C4)O)OC)O)CC5=CC(=NC=C5)N 4.400 162793833;162793834 COCONUT:(CNP0008433);SUPERNATURAL:(SN0146765);PUBCHEM:(162793833 162793834) 3145730 630.313 302 5.027 731122925570040835 731117631825646514 2157 +1 1 0.150 0.150 -246.771 0.999 0.932 65.320 C16H19NO8 [M + H]+ C16H20NO8+ MLVJTFNIARPUAO InChI=1S/C16H19NO8/c18-6-10-12(20)13(21)14(22)16(24-10)25-11(19)5-8-7-3-1-2-4-9(7)17-15(8)23/h1-4,8,10,12-14,16,18,20-22H,5-6H2,(H,17,23) 1-(2-Oxindole-3-Acetyl)-Beta-D-Glucose C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)OC3C(C(C(C(O3)CO)O)O)O -1.500 146037212;16743552;25202023 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0081784);METACYC:(CPD-9592 Phthiodiolenones N-Acylated-Aromatic-Amino-Acids 23S-rRNA-pseudouridine1911-1915-1917 12-DIACYL-3-O-ALPHA-D-GLUCOPYRANOSYL1 Mycoketides NNN-trimethyl-terminal-XPK R-2-Hydroxyacids Carboxamidine Straight-Chain-234-Sat-FA-CoA Macrocycles Disaccharides Sulfolipids Oxidized-Polyvinyl-Alcohol Phosphomannans Hydrocarbons Phosphatidylethanolamines-36-4 Tetrapeptides Soluble-Heteroglycans-LI Gamma-Glutamylated-Glutamyl-acceptors PigJ-pyrrole-2-carboxylate CPD0-1175 2-OXINDOLE-3-ACETYL-HEXOSE Pyrrothines 50S-Ribo-protein-L16-Hydroxylarginine 23S-rRNA-pseudouridine746);PLANTCYC:(CPD-9592);CHEBI:(136930);SUPERNATURAL:(SN0229096);PUBCHEM:(146037212 16743552 25202023);PUBCHEMANNOTATIONDRUG:(null) 53610530 354.119 302 5.029 731122885950645163 731117631863395254 2158 +1 1 0.063 0.068 -410.479 1.000 0.996 87.307 C18H27NO8 [M + H]+ C18H28NO8+ FEMZDTCUQKSHTJ InChI=1S/C18H27NO8/c1-10-11(2)18(24,9-20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)8-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3 4,7-dihydroxy-4-(hydroxymethyl)-5,6,7-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium-14-olate CC1C(C(C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C1(C)O)[O-])(CO)O)C -0.700 162639092;162809918;162809919 COCONUT:(CNP0055488);PUBCHEM:(162639092 162809918 162809919);LOTUS:(Q115950485) 270532610 386.182 302 5.031 731123031539131861 731117631901143994 2159 +1 1 0.561 0.596 -187.441 1.000 1.000 71.793 C20H21NO5 [M + H]+ C20H22NO5+ ZGTMHIRULLSPEI InChI=1S/C20H21NO5/c1-12-19(26-14-7-5-13(24-4)6-8-14)18(23)15-9-10-17(22)16(11-21(2)3)20(15)25-12/h5-10,22H,11H2,1-4H3 CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN(C)C)OC3=CC=C(C=C3)OC 3.100 5389705;4916935;7523443 COCONUT:(CNP0477570);SUPERNATURAL:(SN0469942);PUBCHEM:(5389705 4916935 7523443);PUBMED:(null) 3145794 356.150 302 5.031 731122889339642806 731117631943087038 2160 +1 5 0.572 0.572 -148.017 0.026 0.103 147.265 C27H36O13 [M + H3N + H]+ C27H40NO13+ LTFQGPBDLOLKNW InChI=1S/C27H36O13/c1-35-17-6-12(4-5-16(17)30)26(40-27-24(34)23(33)22(32)20(10-29)39-27)15-11-38-25(14(15)9-28)13-7-18(36-2)21(31)19(8-13)37-3/h4-8,14-15,20,22-34H,9-11H2,1-3H3 2-{[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl](4-hydroxy-3-methoxyphenyl)methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol COC1=CC(=CC(=C1O)OC)C2C(C(CO2)C(C3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)CO -0.300 21630008;14681429;102059555;162912489 COCONUT:(CNP0181453);SUPERNATURAL:(SN0214783);PUBCHEM:(21630008 14681429 102059555 162912489) 3145730 586.251 302 5.032 731122907257709519 731117631980835778 2161 +1 1 0.204 0.204 -149.223 1.000 1.000 60.177 C27H36O13 [M + Na]+ C27H36NaO13+ NFSANPLCINYROT InChI=1S/C27H36O13/c1-34-16-5-12(6-17(35-2)21(16)29)14-10-38-26(13-7-18(36-3)22(30)19(8-13)37-4)15(14)11-39-27-25(33)24(32)23(31)20(9-28)40-27/h5-8,14-15,20,23-33H,9-11H2,1-4H3 (2R,3R,4S,5S,6R)-2-[[(2S,3R,4S)-2,4-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol COC1=CC(=CC(=C1O)OC)C2COC(C2COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)O)OC 0.300 101705430 PUBCHEM:(101705430) 2 591.206 302 5.033 731122942443725851 731117632022778822 2162 +1 1 0.258 0.258 -110.898 1.000 1.000 130.416 C24H22O14 [M + H]+ C24H23O14+ RNDGJCZQVKFBPI InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30) Luteolin 7-O-(6-O-Malonyl-Beta-D-Glucoside) C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O 0.200 163094306;160672708;5281669;5858132;44258060 COCONUT:(CNP0415460);HMDB:(HMDB0301681 HMDB0303671);CHEBI:(6579);LIPIDMAPS:(LMPK12110636);SUPERNATURAL:(SN0329949);KEGG:(C10103);FooDB:(FDB000139 FDB017834);PUBCHEM:(163094306 160672708 5281669 5858132 44258060);DSSTox:(DTXSID80415173);LOTUS:(Q115784667 Q105241261 Q27107251);KNAPSACK:(RNDGJCZQVKFBPI-UHFFFAOYSA-N) 140394889530 535.109 302 5.035 731123474520550317 731117632060527562 2163 +1 1 0.032 0.032 -465.443 0.603 0.696 133.832 C22H34FNO11S [M + H]+ C22H35FNO11S+ SXFLYHDEKDBITE InChI=1S/C22H34FNO11S/c23-12-3-1-11(2-4-12)15(29)10-36-6-5-24-7-13(27)17(30)21(14(28)8-25)35-22-20(33)19(32)18(31)16(9-26)34-22/h1-4,13-14,16-22,24-28,30-33H,5-10H2 Nlfpc C1=CC(=CC=C1C(=O)CSCCNCC(C(C(C(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)F -2.800 3083351 MESH:(3083351);PUBCHEM:(3083351);DSSTox:(DTXSID40931369);PUBMED:(null) 137438953542 540.191 302 5.035 731122946096964646 731117632098276302 2164 +1 1 0.138 0.138 -421.004 1.000 0.975 57.306 C19H27NO8 [M + H]+ C19H28NO8+ LZRFPBYVPXWIQV InChI=1S/C19H27NO8/c1-19(2)12(20-17(26)16(19)25)7-9-3-5-10(6-4-9)27-18-15(24)14(23)13(22)11(8-21)28-18/h3-6,11-15,18,20-26H,7-8H2,1-2H3 CC1(C(NC(=C1O)O)CC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)C 0.191 154585460;154700475 COCONUT:(CNP0456057);METACYC:(CPD-23702);CHEBI:(156520);SUPERNATURAL:(SN0219758);PUBCHEM:(154585460 154700475) 3147810 398.182 302 5.035 731122950886859836 731117632136025042 2165 +1 1 0.205 0.199 -176.743 0.860 0.996 87.527 C16H31NO7 [M + H]+ C16H32NO7+ BFUUVOWTJNLFPP InChI=1S/C16H31NO7/c1-2-3-4-5-6-7-8-22-16-14(21)15(23-10-12(17)19)13(20)11(9-18)24-16/h11,13-16,18,20-21H,2-10H2,1H3,(H2,17,19) Octyl 3-O-(carbamoylmethyl)-beta-D-galactopyranoside CCCCCCCCOC1C(C(C(C(O1)CO)O)OCC(=O)N)O 0.800 10593936 PUBCHEM:(10593936) 2 350.218 302 5.037 731122927327454223 731117632173773782 2166 +1 1 0.032 0.032 -383.071 1.000 0.006 22.989 C18H35NO7 [M + H]+ C18H36NO7+ ZSPOMVMMJMVHAN InChI=1S/C18H35NO7/c1-2-3-4-5-6-7-8-9-13(22)10-16(24)19-14(11-20)17(25)18(26)15(23)12-21/h11,13-15,17-18,21-23,25-26H,2-10,12H2,1H3,(H,19,24) 2-(3-Hydroxydodecanoylamino)-2-deoxyglucose CCCCCCCCCC(CC(=O)NC(C=O)C(C(C(CO)O)O)O)O 0.400 14443539;130235 MESH:(130235);PUBCHEM:(14443539 130235);DSSTox:(DTXSID50924904);PUBMED:(null) 137438953542 378.249 302 5.037 731122953139201108 731117632215716826 2167 +1 1 0.296 0.296 -173.309 1.000 1.000 84.974 C21H30N4O6 [M + H]+ C21H31N4O6+ LJRJAZMYNGHLGX InChI=1S/C21H30N4O6/c1-11(2)8-15-20(30)25-17(10-26)21(31)24-16(9-13-4-6-14(27)7-5-13)19(29)22-12(3)18(28)23-15/h4-7,11-12,15-17,26-27H,8-10H2,1-3H3,(H,22,29)(H,23,28)(H,24,31)(H,25,30) Cyclic-(Tyr-Ala-Leu-Ser) CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CO)CC(C)C 1.000 162929613;139584228 COCONUT:(CNP0199439);SUPERNATURAL:(SN0207317);PUBCHEM:(162929613 139584228);LOTUS:(Q77281197) 271581186 435.224 302 5.038 731122957195093108 731117632253465566 2168 +1 1 0.020 0.020 -377.790 0.968 0.964 31.543 C12H19NO5 [M + H]+ C12H20NO5+ CMWJMVKHSVMLEL InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-7-4-5-17-9(7)6-8(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15) (3aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid CC(C)(C)OC(=O)N1C2CCOC2CC1C(=O)O 1.000 162422557;156832131;165411323;132322758;132398673;165802654 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(162422557 156832131 165411323 132322758 132398673 165802654) 67108866 258.134 302 5.041 731124171156699878 731117632333157350 2170 +1 1 0.185 0.185 -306.531 1.000 1.000 129.360 C24H20O14 [M + H]+ C24H21O14+ OKJOLXINZLQUOH InChI=1S/C24H20O14/c25-6-9-5-10-15-13(35-9)3-8(26)4-14(15)36-20(16(10)29)7-1-11(27)21(12(28)2-7)37-24-19(32)17(30)18(31)22(38-24)23(33)34/h1-5,17-19,22,24-25,27-32H,6H2,(H,33,34)/p+1 C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)C3=C(C4=C5C(=CC(=[OH+])C=C5O3)OC(=C4)CO)O 0.000 FooDB:(FDB083681) 536870912 533.093 302 5.041 731127332810496955 731117632375100394 2171 +1 1 0.024 0.024 -217.970 1.000 1.000 167.171 C11H10N2O3 [M + H]+ C11H11N2O3+ CUJMCPPBTUATEJ InChI=1S/C11H10N2O3/c1-7-11(8(2)14)13(16)10-6-4-3-5-9(10)12(7)15/h3-6H,1-2H3 Mequindox CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)C 0.300 404291 PUBCHEMANNOTATIONBIO:(null);MESH:(404291);PUBCHEM:(404291);DSSTox:(DTXSID50328049);PUBMED:(null) 137455730758 219.077 303 5.043 731122951448896583 731117632417043438 2172 +1 1 0.304 0.304 -214.124 1.000 0.821 65.431 C19H25NO8 [M + H]+ C19H26NO8+ CPSJFWBXBQDTHH InChI=1S/C19H25NO8/c1-2-27-18(25)12(15(22)11-6-4-3-5-7-11)8-20-9-13-16(23)17(24)14(10-21)28-19(13)26/h3-8,13-14,16-17,19,21-24,26H,2,9-10H2,1H3 2-[[(E)-2-Benzoyl-2-(ethoxycarbonyl)ethenyl]aminomethyl]-2-deoxy-alpha-D-glucopyranose CCOC(=O)C(=C(C1=CC=CC=C1)O)C=NCC2C(C(C(OC2O)CO)O)O 0.400 136828124 PUBCHEM:(136828124) 2 396.166 303 5.043 731122955055998057 731117632492540918 2174 +1 1 0.143 0.143 -268.947 1.000 1.000 65.308 C18H28N2O3 [M + H]+ C18H29N2O3+ RMCOVVOYWJIODN InChI=1S/C18H28N2O3/c1-2-3-13-23-17-8-5-4-7-16(17)18(21)19-9-6-10-20-11-14-22-15-12-20/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,19,21) BENZAMIDE, o-BUTOXY-N-(3-MORPHOLINOPROPYL)- CCCCOC1=CC=CC=C1C(=O)NCCCN2CCOCC2 2.460 54085 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(54085);DSSTox:(DTXSID50228752) 137506062338 321.218 303 5.045 731122958306583690 731117632534483962 2175 +1 1 0.131 0.131 -146.311 1.000 1.000 100.806 C10H12O5 [M + H]+ C10H13O5+ ZODFWNHYQARJLC InChI=1S/C10H12O5/c1-3-14-9(11)7-5-13-6-8(7)10(12)15-4-2/h5-6H,3-4H2,1-2H3 Diethyl 3,4-furandicarboxylate CCOC(=O)C1=COC=C1C(=O)OCC 1.400 35399 NORMAN:(NS00028946);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(35399);DSSTox:(DTXSID30184680);PUBMED:(null) 137506324546 213.076 303 5.045 731122959543903381 731117632572232702 2176 +1 1 0.072 0.072 -309.083 0.998 0.826 51.706 C20H25NO9 [M + Na]+ C20H25NNaO9+ RTIVQWVVADQPHA InChI=1S/C20H25NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22) [3,4-bis(acetyloxy)-5-acetamido-6-phenoxyoxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C 0.900 22296280;124523745;124523919;124555394;124555443;6550338;6618206;51425678;51425679;40634137;40634138;126969049;630198;71751543;24130496;11080364;46783422 COCONUT:(CNP0313449);SUPERNATURAL:(SN0334756);PUBCHEM:(22296280 124523745 124523919 124555394 124555443 6550338 6618206 51425678 51425679 40634137 40634138 126969049 630198 71751543 24130496 11080364 46783422);DSSTox:(DTXSID30425065 DTXSID501153493);PUBMED:(null) 137442099266 446.143 303 5.046 731122964241523884 731117632609981442 2177 +1 1 0.070 0.070 -207.370 1.000 1.000 62.174 C14H15NO4 [M + H]+ C14H16NO4+ KMZIQGJIBUTIBF InChI=1S/C14H15NO4/c16-14(15-7-1-2-8-19-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2 (E)-3-(1,3-benzodioxol-5-yl)-1-(oxazinan-2-yl)prop-2-en-1-one C1CCON(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.408 104104208 PUBCHEM:(104104208) 2 262.108 303 5.047 731122966472893623 731117632651924486 2178 +1 1 0.078 0.078 -417.536 1.000 0.660 57.703 C20H25NO9 [M + H]+ C20H26NO9+ RTIVQWVVADQPHA InChI=1S/C20H25NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22) [3,4-bis(acetyloxy)-5-acetamido-6-phenoxyoxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C 0.900 22296280;124523745;124523919;124555394;124555443;6550338;6618206;51425678;51425679;40634137;40634138;126969049;630198;71751543;24130496;11080364;46783422 COCONUT:(CNP0313449);SUPERNATURAL:(SN0334756);PUBCHEM:(22296280 124523745 124523919 124555394 124555443 6550338 6618206 51425678 51425679 40634137 40634138 126969049 630198 71751543 24130496 11080364 46783422);DSSTox:(DTXSID30425065 DTXSID501153493);PUBMED:(null) 137442099266 424.161 303 5.047 731122953906758750 731117632689673226 2179 +1 1 0.329 0.329 -175.367 1.000 1.000 145.787 C16H23NO10 [M + H]+ C16H24NO10+ LCFIJNRRXCHFHZ InChI=1S/C16H23NO10/c1-24-14(22)8-4-17-9(15(23)25-2)3-7(8)6-26-16-13(21)12(20)11(19)10(5-18)27-16/h10-13,16,18-21H,3-6H2,1-2H3 dimethyl 4-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5-dihydropyridine-3,6-dicarboxylate COC(=O)C1=NCC(=C(C1)COC2C(C(C(C(O2)CO)O)O)O)C(=O)OC -3.000 59153849 PUBCHEM:(59153849) 2 390.140 303 5.048 731122970570728651 731117632731616270 2180 +1 1 0.801 0.858 -19.898 1.000 1.000 59.052 C26H28O15 [M + H]+ C26H29O15+ YJPZWZRYHLEDNA InChI=1S/C26H28O15/c27-10-3-1-9(2-4-10)23-24(19(33)16-12(29)5-11(28)6-14(16)39-23)41-26-22(36)20(34)18(32)15(40-26)8-38-25-21(35)17(31)13(30)7-37-25/h1-6,13,15,17-18,20-22,25-32,34-36H,7-8H2 Kaempferol 3-O-Vicianoside C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O -1.400 101189769;21722033;101423609;14334890;102316878;162946486;162946487;162946488;162946489;73346766;45359554;133554350;11801349;44258800 COCONUT:(CNP0217045);LIPIDMAPS:(LMPK12111728);SUPERNATURAL:(SN0452213);PUBCHEM:(101189769 21722033 101423609 14334890 102316878 162946486 162946487 162946488 162946489 73346766 45359554 133554350 11801349 44258800);LOTUS:(Q105349393 Q105349388 Q105349391);GNPS:(CCMSLIB00000848930);PUBMED:(null);KNAPSACK:(YJPZWZRYHLEDNA-UHFFFAOYSA-N) 2419069010 581.151 303 5.049 731122967114622146 731117632769365010 2181 +1 1 0.037 0.037 -360.769 0.983 0.689 49.347 C17H25NO5 [M + H]+ C17H26NO5+ MSNWHIVXIUIVPC InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,13-14H,2,6,8-10H2,1,3-5H3 methyl 2,2-dimethyl-4,6-dioxo-5-{1-[(prop-2-en-1-yloxy)imino]butyl}cyclohexane-1-carboxylate CCCC(=NOCC=C)C1C(=O)CC(C(C1=O)C(=O)OC)(C)C 2.900 6376209;5718929;98095725;98095726;98095727;98095728;2834777 COCONUT:(CNP0363000);NORMAN:(NS00078636);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(182525);SUPERNATURAL:(SN0234236);KEGG:(C18772);PUBCHEM:(6376209 5718929 98095725 98095726 98095727 98095728 2834777);DSSTox:(DTXSID20860683 DTXSID9047041);PUBMED:(null) 137509470562 324.181 303 5.050 731123480191249363 731117632807113750 2182 +1 1 0.075 0.075 -340.769 1.000 0.998 83.422 C22H39NO11 [M + H]+ C22H40NO11+ BUGZMDLMIRKFTB InChI=1S/C22H39NO11/c1-10(2)6-7-29-18-17(32-21-19(18)33-22(4,5)34-21)12(26)9-30-20-14(23-11(3)25)16(28)15(27)13(8-24)31-20/h10,12-21,24,26-28H,6-9H2,1-5H3,(H,23,25) N-(2-{2-[2,2-dimethyl-6-(3-methylbutoxy)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid CC(C)CCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C -0.900 95370590;95370591;16397385;3734244 COCONUT:(CNP0336194);SUPERNATURAL:(SN0035644);PUBCHEM:(95370590 95370591 16397385 3734244) 3145730 494.261 303 5.050 731123492673498100 731117632849056794 2183 +1 1 0.321 0.321 -179.154 1.000 1.000 97.252 C18H28N2O4 [M + H]+ C18H29N2O4+ WZYWQNAHTWJGQZ InChI=1S/C18H28N2O4/c1-17(2,3)19-15(21)11-23-13-7-9-14(10-8-13)24-12-16(22)20-18(4,5)6/h7-10H,11-12H2,1-6H3,(H,19,21)(H,20,22) Acetamide, 2,2'-(1,4-phenylenebis(oxy))bis(N-(1,1-dimethylethyl)- CC(C)(C)NC(=O)COC1=CC=C(C=C1)OCC(=O)NC(C)(C)C 2.500 218936 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(218936);DSSTox:(DTXSID10194282) 137506062338 337.213 303 5.051 731122973540295902 731117632890999838 2184 +1 1 0.134 0.134 -108.288 1.000 0.995 83.796 C11H11NO3 [M + H]+ C11H12NO3+ KXQZUTHHQQIEEJ InChI=1S/C11H11NO3/c1-12-11(15)9(7-10(13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,15)(H,13,14) (Z)-4-(methylamino)-4-oxo-3-phenylbut-2-enoic acid CNC(=O)C(=CC(=O)O)C1=CC=CC=C1 0.900 163728561 PUBCHEM:(163728561) 2 206.082 303 5.051 731122971027907798 731117632932942882 2185 +1 1 0.707 0.707 -171.076 1.000 1.000 80.627 C12H13NO5 [M + H]+ C12H14NO5+ IHAMOIOWKITHQZ InChI=1S/C12H13NO5/c14-10(7-11(15)16)13-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18) 2-(2-carboxyacetamido)-3-phenylpropanoic acid C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC(=O)O 0.660 67047737;129686281;21257164;10131194 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0016305);HMDB:(HMDB0039102);CHEBI:(168088);SUPERNATURAL:(SN0145411);FooDB:(FDB018608);PUBCHEM:(67047737 129686281 21257164 10131194);PUBCHEMANNOTATIONDRUG:(null) 590348330 252.087 303 5.052 731122974806975721 731117632974885926 2186 +1 1 0.063 0.063 -194.872 1.000 1.000 65.877 C12H13NO5 [M + Na]+ C12H13NNaO5+ QOXGDQIXNKKWHC InChI=1S/C12H13NO5/c1-2-7-18-12(17)13-10(11(15)16)8-3-5-9(14)6-4-8/h2-6,10,14H,1,7H2,(H,13,17)(H,15,16) (R)-((Allyloxy)carbonylamino)(4-hydroxyphenyl)acetic acid C=CCOC(=O)NC(C1=CC=C(C=C1)O)C(=O)O 1.500 3020131;11357171;13060652 NORMAN:(NS00038654);PUBCHEM:(3020131 11357171 13060652);DSSTox:(DTXSID60233832) 137439215618 274.069 303 5.052 731122976123987188 731117633016828970 2187 +1 1 0.607 0.663 -46.738 1.000 1.000 306.153 C15H16O4 [M + H]+ C15H17O4+ NIYXMGSLECQTQT InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3 9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)CO 0.300 157009763;162948959;162948960;162948961;3467448;442196 COCONUT:(CNP0219563);NORMAN:(NS00094807);HMDB:(HMDB0301858);TeroMol:(TKC038133);CHEBI:(2313);SUPERNATURAL:(SN0246879);KEGG:(C09392);FooDB:(FDB001527);PUBCHEM:(157009763 162948959 162948960 162948961 3467448 442196);DSSTox:(DTXSID80215933);LOTUS:(Q105180041 Q105180040 Q27105623 Q105180043 Q105180039);PUBMED:(null);KNAPSACK:(NIYXMGSLECQTQT-UHFFFAOYSA-N) 138256056698 261.112 303 5.053 731122998731285858 731117633054577710 2188 +1 1 0.813 0.813 -157.956 1.000 1.000 92.375 C12H13NO5 [M - H2O + H]+ C12H12NO4+ IHAMOIOWKITHQZ InChI=1S/C12H13NO5/c14-10(7-11(15)16)13-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18) 2-(2-carboxyacetamido)-3-phenylpropanoic acid C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC(=O)O 0.660 67047737;129686281;21257164;10131194 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0016305);HMDB:(HMDB0039102);CHEBI:(168088);SUPERNATURAL:(SN0145411);FooDB:(FDB018608);PUBCHEM:(67047737 129686281 21257164 10131194);PUBCHEMANNOTATIONDRUG:(null) 590348330 234.076 303 5.053 731123000396424568 731117633130075190 2190 +1 1 0.550 0.562 -69.569 1.000 1.000 173.661 C11H14O4 [M + H]+ C11H15O4+ JFWTZKQUFCDLNG InChI=1S/C11H14O4/c1-7(12)4-8-5-9(14-2)11(13)10(6-8)15-3/h5-6,13H,4H2,1-3H3 1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one CC(=O)CC1=CC(=C(C(=C1)OC)O)OC 1.100 177043 COCONUT:(CNP0272972);SUPERNATURAL:(SN0164387);PUBCHEM:(177043);DSSTox:(DTXSID5075076);PUBMED:(null) 137442099266 211.097 303 5.053 731123056310691395 731117633092326450 2189 +1 1 0.032 0.032 -115.892 0.947 0.767 66.184 C7H5F3N2O4 [M + Na]+ C7H5F3N2NaO4+ YFFQNGPHQGQIFO InChI=1S/C7H5F3N2O4/c1-3-2-12(6(15)11-4(3)13)16-5(14)7(8,9)10/h2H,1H3,(H,11,13,15) Thymyl trifluoracetate CC1=CN(C(=O)NC1=O)OC(=O)C(F)(F)F 0.800 129651975 PUBCHEM:(129651975) 2 261.008 303 5.054 731122984806196490 731117633172018234 2191 +1 1 0.026 0.026 -182.557 0.996 0.996 76.773 C10H11F3N2O4S [M + K]+ C10H11F3KN2O4S+ LJDZPFWLWBSYBA InChI=1S/C10H11F3N2O4S/c11-10(12,13)5-14-20(18,19)7-3-8(9(16)17)15(4-7)6-1-2-6/h3-4,6,14H,1-2,5H2,(H,16,17) 1-Cyclopropyl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid C1CC1N2C=C(C=C2C(=O)O)S(=O)(=O)NCC(F)(F)F 1.100 43644404 PUBCHEM:(43644404) 2 351.004 303 5.054 731123523619073167 731117633209766974 2192 +1 1 0.053 0.053 -304.636 1.000 1.000 97.354 C14H15NO5 [M + H]+ C14H16NO5+ NSJDNWOGFMFTKV InChI=1S/C14H15NO5/c16-12-6-7-13(17)15(12)20-14(18)8-9-19-10-11-4-2-1-3-5-11/h1-5H,6-10H2 2,5-Dioxopyrrolidin-1-yl 3-(benzyloxy)propanoate C1CC(=O)N(C1=O)OC(=O)CCOCC2=CC=CC=C2 0.500 118999798 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(118999798) 67108866 278.103 303 5.056 731123005958071710 731117633247515714 2193 +1 1 0.881 0.881 -251.938 1.000 1.000 79.931 C19H27N3O3 [M + H]+ C19H28N3O3+ ORZNHOJERHAKCE InChI=1S/C19H27N3O3/c1-12(2)18(20-4)19(24)22-15(11-25-13(3)23)9-14-10-21-17-8-6-5-7-16(14)17/h5-8,10,12,15,18,20-21H,9,11H2,1-4H3,(H,22,24) Acetylvalindolmycin CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)COC(=O)C)NC 2.500 15737013;85446985 COCONUT:(CNP0101217);SUPERNATURAL:(SN0273714);PUBCHEM:(15737013 85446985);LOTUS:(Q105198590) 271581186 346.213 303 5.057 731123011251283391 731117633285264454 2194 +1 1 0.908 0.976 -47.732 0.999 0.782 30.530 C13H12O7 [M + Na]+ C13H12NaO7+ QVPHNABUSKBIMG InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19) 2-(P-Coumaroyl)Malic Acid C1=CC(=CC=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O 1.000 101957850;162860758;162860759;45359757;26176222;25796461;68721301 COCONUT:(CNP0123794);HMDB:(HMDB0303755);CHEBI:(134253 139431);SUPERNATURAL:(SN0316390);FooDB:(FDB020639);PUBCHEM:(101957850 162860758 162860759 45359757 26176222 25796461 68721301);DSSTox:(DTXSID70738909);LOTUS:(Q105228813 Q105228815);PUBMED:(null) 138247405674 303.048 303 5.057 731122989285713184 731117633323013194 2195 +1 1 0.225 0.225 -114.923 1.000 1.000 103.518 C12H18O9 [M + H]+ C12H19O9+ SRMPUFUIXKOQNR InChI=1S/C12H18O9/c13-5-7(15)11(19-3-1-17-9(3)5)21-12-8(16)6(14)10-4(20-12)2-18-10/h3-16H,1-2H2 Daggp C1C2C(O1)C(C(C(O2)OC3C(C(C4C(O3)CO4)O)O)O)O -3.300 53461969;125473 MESH:(125473);PUBCHEM:(53461969 125473);DSSTox:(DTXSID10927219);PUBMED:(null) 137438953542 307.103 303 5.058 731122994385986881 731117633360761934 2196 +1 1 0.860 0.860 -99.707 1.000 1.000 103.202 C18H20N2O4 [M + H]+ C18H21N2O4+ VMKKPQYYUVEFCY InChI=1S/C18H20N2O4/c21-13-5-9-1-3-19-17(11(9)7-15(13)23)18-12-8-16(24)14(22)6-10(12)2-4-20-18/h5-8,17-24H,1-4H2 (1S)-1-[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol C1CNC(C2=CC(=C(C=C21)O)O)C3C4=CC(=C(C=C4CCN3)O)O 1.100 21763724;21763725;21763726;21763727 PUBCHEM:(21763724 21763725 21763726 21763727) 2 329.150 304 5.059 731122998093751639 731117633402704978 2197 +1 1 0.063 0.063 -197.629 0.686 0.500 67.936 C17H22O10 [M - H2O + H]+ C17H21O9+ XRKBRPFTFKKHEF InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3 1-O-Sinapoyl-Beta-D-Glucose COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O -0.300 50906160;5280406;4628123;162971001;6168296;165362363;13787030;439429;91298319 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0041175 HMDB0302379);SUPERNATURAL:(SN0438040);MESH:(5280406);FooDB:(FDB004337 FDB021066 FDB030252);PUBCHEM:(50906160 5280406 4628123 162971001 6168296 165362363 13787030 439429 91298319);COCONUT:(CNP0242569);METACYC:(1-O-SINAPOYL-BETA-D-GLUCOSE);PLANTCYC:(1-O-SINAPOYL-BETA-D-GLUCOSE);CHEBI:(16546 168021 18428);KEGG:(C01175);DSSTox:(DTXSID001316965);LOTUS:(Q105340531 Q27101966 Q110183757);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XRKBRPFTFKKHEF-UHFFFAOYSA-N) 138297870718 369.119 304 5.059 731123068113462919 731117633440453718 2198 +1 1 0.161 0.161 -188.620 1.000 0.998 37.129 C19H30O11 [M + Na]+ C19H30NaO11+ HUVIXLWRQSMCLN InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3 Secologanin Dimethyl Acetal COC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C)OC -0.800 154790513;154827978;14192587;162871171;157140 COCONUT:(CNP0135753);TeroMol:(TKC150357 TKC093644);SUPERNATURAL:(SN0136068);PUBCHEM:(154790513 154827978 14192587 162871171 157140);DSSTox:(DTXSID60228642);LOTUS:(Q105034061 Q72507270);PUBMED;KNAPSACK:(HUVIXLWRQSMCLN-UHFFFAOYSA-N) 137718923346 457.169 304 5.059 731123060668573273 731117633478202458 2199 +1 1 0.128 0.148 -198.820 0.739 0.498 56.261 C17H22O10 [M + H3N + H]+ C17H26NO10+ XRKBRPFTFKKHEF InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3 1-O-Sinapoyl-Beta-D-Glucose COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O -0.300 50906160;5280406;4628123;162971001;6168296;165362363;13787030;439429;91298319 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0041175 HMDB0302379);SUPERNATURAL:(SN0438040);MESH:(5280406);FooDB:(FDB004337 FDB021066 FDB030252);PUBCHEM:(50906160 5280406 4628123 162971001 6168296 165362363 13787030 439429 91298319);COCONUT:(CNP0242569);METACYC:(1-O-SINAPOYL-BETA-D-GLUCOSE);PLANTCYC:(1-O-SINAPOYL-BETA-D-GLUCOSE);CHEBI:(16546 168021 18428);KEGG:(C01175);DSSTox:(DTXSID001316965);LOTUS:(Q105340531 Q27101966 Q110183757);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XRKBRPFTFKKHEF-UHFFFAOYSA-N) 138297870718 404.156 304 5.061 731123003017864591 731117633520145502 2200 +1 2 0.065 0.107 -311.861 0.297 0.472 91.321 C29H43NO16 [M + Na]+ C29H43NNaO16+ OBQJKLCJBQKLPR InChI=1S/C29H43NO16/c1-7-10(2)28(39)44-12(4)29(40)11(3)43-16(8-15(29)41-6)46-26-20(32)14(9-42-13(5)31)45-25(24(26)36)18-21(33)17(27(37)38)19(30)23(35)22(18)34/h10-12,14-16,18,20,22,24-26,30,32-34,36,40H,7-9H2,1-6H3,(H,37,38) paulomenol a CCC(C)C(=O)OC(C)C1(C(OC(CC1OC)OC2C(C(OC(C2O)C3C(C(=O)C(=N)C(=C3O)C(=O)O)O)COC(=O)C)O)C)O -1.200 137306390;135625258 COCONUT:(CNP0432221);SUPERNATURAL:(SN0219603 SN0261031);MESH:(135625258 137306390);PUBCHEM:(137306390 135625258);DSSTox:(DTXSID90915331);LOTUS:(Q82886297 Q105189123 Q105189122);PUBMED:(null) 137710534726 684.251 304 5.061 731123034072491489 731117633557894242 2201 +1 1 0.460 0.460 -266.771 0.801 0.245 157.084 C27H37N5O11 [M + Na]+ C27H37N5NaO11+ HMIZCIYTOAXBDV InChI=1S/C27H37N5O11/c1-3-13-41-20-27(21-42-14-4-2,19-29-23(37)15-28)22-43-18-26(40)32(16-24(38)30(5-9-33)6-10-34)17-25(39)31(7-11-35)8-12-36/h9-12H,5-8,15-22,28H2,1-2H3,(H,29,37) 2-amino-N-[2-[[2-[bis[2-[bis(2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethoxy]methyl]-3-prop-1-ynoxy-2-(prop-1-ynoxymethyl)propyl]acetamide CC#COCC(CNC(=O)CN)(COCC(=O)N(CC(=O)N(CC=O)CC=O)CC(=O)N(CC=O)CC=O)COC#CC -2.700 117768317 PUBCHEM:(117768317) 2 630.240 304 5.062 731123154964916125 731117633595642982 2202 +1 1 0.041 0.041 -256.360 1.000 1.000 197.378 C12H15NO5 [M + H]+ C12H16NO5+ NNSCJPXPZLCMOL InChI=1S/C12H15NO5/c1-17-9-4-3-8(7-10(9)18-2)12(16)13-6-5-11(14)15/h3-4,7H,5-6H2,1-2H3,(H,13,16)(H,14,15) 3-[(3,4-dimethoxyphenyl)formamido]propanoic acid COC1=C(C=C(C=C1)C(=O)NCCC(=O)O)OC 0.748 16789131 COCONUT:(CNP0336056);SUPERNATURAL:(SN0250490);PUBCHEM:(16789131) 3145730 254.103 304 5.063 731123044159792630 731117633637586026 2203 +1 1 0.199 0.199 -217.451 1.000 1.000 150.885 C24H36N4O7 [M + H]+ C24H37N4O7+ QBJCJWAZOPCNIX InChI=1S/C24H36N4O7/c1-13(2)10-17(26-21(31)16(25)12-19(29)30)22(32)27-18(11-15-8-6-5-7-9-15)23(33)28-20(14(3)4)24(34)35/h5-9,13-14,16-18,20H,10-12,25H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)(H,29,30)(H,34,35) H-DL-Asp-DL-Leu-DL-Phe-DL-Val-OH CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC(=O)O)N 0.865 18250773;71464626 CHEBI:(73431);SUPERNATURAL:(SN0300778);PUBCHEM:(18250773 71464626);LOTUS:(Q27140515) 269484066 493.266 304 5.064 731123086576789202 731117633675334766 2204 +1 1 0.130 0.130 -185.372 1.000 1.000 158.137 C18H20N2O5 [M + H]+ C18H21N2O5+ XQNCZBJIZKOOGY InChI=1S/C18H20N2O5/c19-9-13(21)11-23-15-1-5-17(6-2-15)25-18-7-3-16(4-8-18)24-12-14(22)10-20/h1-8H,9-12,19-20H2 1-Amino-3-[4-[4-(3-amino-2-oxopropoxy)phenoxy]phenoxy]propan-2-one C1=CC(=CC=C1OCC(=O)CN)OC2=CC=C(C=C2)OCC(=O)CN 1.100 157348456 PUBCHEM:(157348456) 2 345.145 304 5.064 731123041907451371 731117633717277810 2205 +1 5 0.066 0.066 -366.858 0.021 0.043 51.765 C21H23Cl2NO5 [M + Na]+ C21H23Cl2NNaO5+ DODHIGHXRDNRPP InChI=1S/C21H23Cl2NO5/c1-21(2,3)29-20(27)24-18(19(25)26)11-13-7-9-14(10-8-13)28-12-15-16(22)5-4-6-17(15)23/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H,25,26) Boc-tyr(2,6-DI-CL-bzl)-OH CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OCC2=C(C=CC=C2Cl)Cl)C(=O)O 5.200 12889146;11133964;36688584;100125 NORMAN:(NS00057096);PUBCHEM:(12889146 11133964 36688584 100125);DSSTox:(DTXSID30885423) 137439215618 462.084 304 5.065 731123051877312040 731117633755026550 2206 +1 1 0.086 0.086 -370.796 1.000 0.870 155.247 C24H35NO9 [M + H]+ C24H36NO9+ BBMXDMBKQURQPL InChI=1S/C24H35NO9/c1-9-28-20(26)13-11(3)25-12(4)14(21(27)29-10-2)15(13)16-17-18(32-23(5,6)31-17)19-22(30-16)34-24(7,8)33-19/h15-19,22,25H,9-10H2,1-8H3 diethyl 2,6-dimethyl-4-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridine-3,5-dicarboxylate CCOC(=O)C1=C(NC(=C(C1C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)C(=O)OCC)C)C 2.100 154711292;101357478;101387552 PUBCHEM:(154711292 101357478 101387552) 2 482.239 304 5.066 731123046848341517 731117633792775290 2207 +1 1 0.087 0.087 -244.921 1.000 0.495 218.513 C19H33NO11 [M + H]+ C19H34NO11+ CUGLCHILWZWHBG InChI=1S/C19H33NO11/c1-5-26-15-14(29-18-16(15)30-19(3,4)31-18)9(23)7-27-17-11(20-8(2)22)13(25)12(24)10(6-21)28-17/h9-18,21,23-25H,5-7H2,1-4H3,(H,20,22) N-[2-(2-{6-ethoxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}-2-hydroxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid CCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C -2.300 16397531;3295747;25426031;25426032 COCONUT:(CNP0338829);SUPERNATURAL:(SN0055761);PUBCHEM:(16397531 3295747 25426031 25426032) 3145730 452.213 304 5.066 731123054523917871 731117633834718334 2208 +1 1 0.008 0.008 -565.841 1.000 1.000 100.119 C24H24F5N3O5 [M + Na]+ C24H24F5N3NaO5+ BXQMJSZNOOJZNL InChI=1S/C24H24F5N3O5/c1-34-20-16(35-12-14-9-22(25,26)10-14)6-5-15(30-20)21(33)32-8-7-23(19(11-32)36-13-37-23)17-3-2-4-18(31-17)24(27,28)29/h2-6,14,19H,7-13H2,1H3 [(7aR)-7a-[6-(trifluoromethyl)pyridin-2-yl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3,3-difluorocyclobutyl)methoxy]-6-methoxypyridin-2-yl]methanone COC1=C(C=CC(=N1)C(=O)N2CCC3(C(C2)OCO3)C4=NC(=CC=C4)C(F)(F)F)OCC5CC(C5)(F)F 3.300 149853440;121387522;121387748 PUBCHEM:(149853440 121387522 121387748) 2 552.154 304 5.067 731123251702343873 731117633872467074 2209 +1 1 0.179 0.179 -151.712 1.000 0.847 42.711 C22H38O12 [M + Na]+ C22H38NaO12+ LTZJUQWTMQRZCQ InChI=1S/C22H38O12/c1-11(6-7-31-21-19(29)17(27)15(25)13(8-23)33-21)4-3-5-12(2)10-32-22-20(30)18(28)16(26)14(9-24)34-22/h5-6,13-30H,3-4,7-10H2,1-2H3 2-[(2,6-dimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-2,6-dien-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)COC2C(C(C(C(O2)CO)O)O)O -1.500 21630837;73814999 COCONUT:(CNP0183060);TeroMol:(TKC019279 TKC172329);SUPERNATURAL:(SN0215371);PUBCHEM:(21630837 73814999);LOTUS:(Q105157289) 279969794 517.226 304 5.069 731123097314207499 731117633914410118 2210 +1 1 0.712 0.712 -102.187 1.000 0.996 117.244 C13H19NO8 [M + H]+ C13H20NO8+ YXHVTNDWAURYAF InChI=1S/C13H19NO8/c1-5-3-8(17)21-12(5)22-13-9(14-6(2)16)11(19)10(18)7(4-15)20-13/h3,7,9-13,15,18-19H,4H2,1-2H3,(H,14,16) 4-Methyl-5-[[2-(acetylamino)-2-deoxy-D-glucopyranosyl]oxy]furan-2(5H)-one CC1=CC(=O)OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C -2.000 11449926 PUBCHEM:(11449926) 2 318.119 304 5.069 731123061633263205 731117633956353162 2211 +1 1 0.073 0.073 -163.272 1.000 1.000 208.228 C13H14O3 [M + H]+ C13H15O3+ JRWKMIYLVXKKAN InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3 Bitalin A CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)CO 1.700 10262829;25763836;12414277 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0240267);HMDB:(HMDB0040358);CHEBI:(174109);SUPERNATURAL:(SN0173531);MESH:(25763836);FooDB:(FDB020086);PUBCHEM:(10262829 25763836 12414277);DSSTox:(DTXSID301318603);LOTUS:(Q104250520 Q105134140);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JRWKMIYLVXKKAN-UHFFFAOYSA-N) 138297737342 219.102 304 5.070 731123256794228941 731117633998296206 2212 +1 6 0.006 0.006 -154.726 0.035 0.052 34.898 C21H18N3O6P [M + H]+ C21H19N3O6P+ LFHHQVYFNOYLCB InChI=1S/C21H18N3O6P/c1-13-10-16(22(25)26)4-7-19(13)31(20-8-5-17(23(27)28)11-14(20)2)21-9-6-18(24(29)30)12-15(21)3/h4-12H,1-3H3 Tris(2-methyl-4-nitrophenyl)phosphane CC1=C(C=CC(=C1)[N+](=O)[O-])P(C2=C(C=C(C=C2)[N+](=O)[O-])C)C3=C(C=C(C=C3)[N+](=O)[O-])C 5.200 140934071 PUBCHEM:(140934071) 2 440.102 304 5.071 731123102578059047 731117634040239250 2213 +1 1 0.088 0.088 -278.056 0.804 0.600 83.415 C20H39N5O11 [M + K]+ C20H39KN5O11+ JVNRAWAXQAGKBK InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27) N(6')-acetylkanamycin B CC(=O)NCC1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N)O)O -6.900 5158925;25246052;439926 MiMeDB:(MMDBc0056190);METACYC:(N6-ACETYLKANAMYCIN-B);CHEBI:(18142 58390);KEGG:(C03154);PUBCHEM:(5158925 25246052 439926);PUBCHEMANNOTATIONDRUG 1107298594 564.230 304 5.071 731123114003343149 731117634077987990 2214 +1 1 0.575 0.938 -25.014 0.973 0.795 60.066 C26H34O11 [M + H3N + H]+ C26H38NO11+ AHYOMNWKYGMYMB InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3 2-{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O 0.500 74191750;53483794;23843970;162947824;162947825;162947826;162947827;162947828;162947829;98642852;10075432;25061234;25061482;93473216;93473217;93473218;44560003 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038927);SUPERNATURAL:(SN0006144);FooDB:(FDB018394);PUBCHEM:(74191750 53483794 23843970 162947824 162947825 162947826 162947827 162947828 162947829 98642852 10075432 25061234 25061482 93473216 93473217 93473218 44560003);GNPS:(CCMSLIB00000845274 CCMSLIB00000849043 CCMSLIB00000849042);COCONUT:(CNP0218396);NORMAN:(NS00097586);CHEBI:(177948);DSSTox:(DTXSID401271214 DTXSID901255152);LOTUS:(Q104888461 Q104888462 Q104912581 Q104912565 Q104912579 Q104912563);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(AHYOMNWKYGMYMB-UHFFFAOYSA-N) 138298003578 540.245 304 5.071 731123259382114520 731117634119931034 2215 +1 1 0.188 0.188 -99.868 1.000 0.970 124.660 C22H36O11 [M + H]+ C22H37O11+ XRWDATSBHNHGKZ InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.100 162905391;162905392;11213690;72753512 COCONUT:(CNP0173738);TeroMol:(TKC020992 TKC130331);SUPERNATURAL:(SN0438413);PUBCHEM:(162905391 162905392 11213690 72753512);LOTUS:(Q105340840) 279969794 477.234 304 5.073 731123125541873498 731117634161874078 2216 +1 1 0.454 0.454 -185.125 1.000 1.000 65.348 C13H13NO3 [M + H]+ C13H14NO3+ VIEFLZFXOLMOQP InChI=1S/C13H13NO3/c15-13(14-10-3-4-10)6-2-9-1-5-11-12(7-9)17-8-16-11/h1-2,5-7,10H,3-4,8H2,(H,14,15) (E)-3-(benzo[d][1,3]dioxol-5-yl)-N-cyclopropylacrylamide C1CC1NC(=O)C=CC2=CC3=C(C=C2)OCO3 2.129 737665;737666 SUPERNATURAL:(SN0390973);PUBCHEM:(737665 737666) 1048578 232.097 304 5.074 731123117555918649 731117634199622818 2217 +1 1 0.711 0.823 -22.591 1.000 0.998 69.362 C21H20O12 [M + H]+ C21H21O12+ OVSQVDMCBVZWGM InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 Hyperin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 0.400 51521831;51538333;67964649;94005022;5280804;5281643;5318390;5318574;5320845;5378597;51402807;134508329;22524459;69916445;102386402;162911731;162911732;162911733;162911734;162911735;162911736;162911737;6455156;5742688;89718967;140870744;92218159;25079947;25203368;45933929;60093724;148842048;90657624;71718904;93090065;132033982;24211968;68318041;153305279;59557448;10813969;130304727;46781931;93531727;12304321;12304322;12304323;12304324;12304327;12304328;12304330;12304331;11557027;133568467;11751616;11968606;44259091;44259136;73897337;57497930;68866016 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030775 HMDB0037362 HMDB0247252 HMDB0302881);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(44259136 11557027 11751616 5280804 5281643 90657624 25203368);LIPIDMAPS:(LMPK12112041 LMPK12112086 LMPK12112170);SUPERNATURAL:(SN0276481);MESH:(5280804 5281643 5378597 10813969 12304323 25203368 45933929 90657624);FooDB:(FDB002711 FDB006655 FDB016407 FDB021640);PUBCHEM:(51521831 51538333 67964649 94005022 5280804 5281643 5318390 5318574 5320845 5378597 51402807 134508329 22524459 69916445 102386402 162911731 162911732 162911733 162911734 162911735 162911736 162911737 6455156 5742688 89718967 140870744 92218159 25079947 25203368 45933929 60093724 148842048 90657624 71718904 93090065 132033982 24211968 68318041 153305279 59557448 10813969 130304727 46781931 93531727 12304321 12304322 12304323 12304324 12304327 12304328 12304330 12304331 11557027 133568467 11751616 11968606 44259091 44259136 73897337 57497930 68866016);GNPS:(CCMSLIB00000077231 CCMSLIB00000845303);COCONUT:(CNP0180599);NORMAN:(NS00003276 NS00069794 NS00079301);METACYC:(CPD-13509 CPD1F-437);PLANTCYC:(CPD-13509 CPD1F-437);CHEBI:(68352 67486 144437);KEGG:(C10073 C05623);DSSTox:(DTXSID3041110 DTXSID501028789 DTXSID60859399);LOTUS:(Q105201249 Q114780256 Q105201138 Q63398496 Q105201322 Q115949781 Q104193829 Q115949690 Q5242815 Q11644422 Q6086296 Q114780208 Q105201243 Q110183526 Q105201246 Q105201326 Q105201242 Q105201320 Q105201241 Q105201331 Q105201266);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(OVSQVDMCBVZWGM-UHFFFAOYSA-N) 140651141502 465.103 304 5.074 731123127399950203 731117634245760166 2218 +1 1 0.247 0.247 -249.875 1.000 1.000 63.919 C15H17NO5 [M + H]+ C15H18NO5+ SPJBROGNNHNGFF InChI=1S/C15H17NO5/c1-9(2)13(18)14(19)16-12(15(20)21-3)8-10-4-6-11(17)7-5-10/h4-9,17H,1-3H3,(H,16,19) Phomarosine C CC(C)C(=O)C(=O)NC(=CC1=CC=C(C=C1)O)C(=O)OC 2.200 163097196;132608798 COCONUT:(CNP0418328);SUPERNATURAL:(SN0351772);PUBCHEM:(163097196 132608798);LOTUS:(Q105257423 Q104197491) 271581186 292.119 304 5.074 731123131371956113 731117634283508906 2219 +1 1 0.800 0.879 -8.501 1.000 1.000 108.053 C15H10O7 [M + H]+ C15H11O7+ REFJWTPEDVJJIY InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H Quercetin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 1.367 21600688;5280343;101792073;101792074;162641822;156767820;156767821;156767823;88462991;59574960;130367129;46906036;91069955;12305312;49849859;49849860 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0005794);MiMeDB:(MMDBc0031154);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5284452 5280343);LIPIDMAPS:(LMPK12110004);SUPERNATURAL:(SN0322960);HSDB:(117-39-5);MESH:(5280343);FooDB:(FDB011904);PUBCHEM:(21600688 5280343 101792073 101792074 162641822 156767820 156767821 156767823 88462991 59574960 130367129 46906036 91069955 12305312 49849859 49849860);GNPS:(CCMSLIB00000077221 CCMSLIB00004684190 CCMSLIB00000077171);COCONUT:(CNP0103504);NORMAN:(NS00001142);METACYC:(2-METHYL-BUTANOYL-DIHYDROLIPOYL-E2 CPD-520 SMA-0000263 SMA-0000266 SMA-0000631);PLANTCYC:(CPD-520);CHEBI:(16243 57694);KEGG:(C00389);DSSTox:(DTXSID4021218 DTXSID9021219);LOTUS:(Q409478);YMDB:(YMDB01777);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(REFJWTPEDVJJIY-UHFFFAOYSA-N) 141724949374 303.051 304 5.075 731123069761824405 731117634321257646 2220 +1 1 0.867 0.867 -25.598 1.000 1.000 149.755 C25H26O13 [M + H]+ C25H27O13+ LDVNKZYMYPZDAI InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O -2.100 95223182;95223183;95223184;95223185;154828302;21576179;21576180;21576181;102577495;102577496;124871236;124871237;129539804;129539805;14427338;137333856;137333857;137333858;124462690;162938754;162938755;162938756;162938757;162938758;162938759;162938760;162938761;162938762;162938763;162938764;162938765;162938766;162938767;162938768;162938769;162938770;99645662;46240560;46240561;10918510;10951585;183905;12083521;122391238;49794095;49794096;49794097;49794098;44182780;44257660;44257694;44257695;138392192 COCONUT:(CNP0209010);HMDB:(HMDB0301879);CHEBI:(142907 131754 142912 169235 142908);LIPIDMAPS:(LMPK12110204 LMPK12110238 LMPK12110239);SUPERNATURAL:(SN0202767);FooDB:(FDB001563);PUBCHEM:(95223182 95223183 95223184 95223185 154828302 21576179 21576180 21576181 102577495 102577496 124871236 124871237 129539804 129539805 14427338 137333856 137333857 137333858 124462690 162938754 162938755 162938756 162938757 162938758 162938759 162938760 162938761 162938762 162938763 162938764 162938765 162938766 162938767 162938768 162938769 162938770 99645662 46240560 46240561 10918510 10951585 183905 12083521 122391238 49794095 49794096 49794097 49794098 44182780 44257660 44257694 44257695 138392192);DSSTox:(DTXSID601113385);LOTUS:(Q105150392 Q105150401 Q105150395 Q105150393 Q105150397 Q105150400 Q105150402 Q105150394 Q105150403);GNPS:(CCMSLIB00000846202 CCMSLIB00000846878 CCMSLIB00000579252);PUBMED:(null);KNAPSACK:(LDVNKZYMYPZDAI-UHFFFAOYSA-N) 140394893434 535.146 305 5.075 731123082810304188 731117634363200690 2221 +1 1 0.296 0.296 -103.402 1.000 0.975 55.013 C16H26O8 [M + H3N + H]+ C16H30NO8+ IVWJMPAYYVHQPT InChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-9(2)14(21)24-15-13(20)12(19)11(18)10(8-17)23-15/h4,6,10-13,15,17-20,22H,1,5,7-8H2,2-3H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate CC(=CCCC(C)(C=C)O)C(=O)OC1C(C(C(C(O1)CO)O)O)O -0.400 155518504;163032738;101949668;131751869 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0311731);HMDB:(HMDB0035822);TeroMol:(TKC205914 TKC020063);CHEBI:(168640);SUPERNATURAL:(SN0156642);FooDB:(FDB014584);PUBCHEM:(155518504 163032738 101949668 131751869);DSSTox:(DTXSID701165341);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138037690474 364.197 305 5.076 731123260959172835 731117634400949430 2222 +1 1 0.009 0.009 -350.446 1.000 1.000 55.781 C15H20N6O3 [M + H]+ C15H21N6O3+ WOIMXMDDOXEIMH InChI=1S/C15H20N6O3/c1-5-24-14-18-12(17-13(19-14)20-15(2,3)4)16-10-6-8-11(9-7-10)21(22)23/h6-9H,5H2,1-4H3,(H2,16,17,18,19,20) N2-Tert-butyl-6-ethoxy-N4-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine CCOC1=NC(=NC(=N1)NC(C)(C)C)NC2=CC=C(C=C2)[N+](=O)[O-] 3.700 2871969 CHEBI:(119927);PUBCHEM:(2871969);PUBMED 98 333.168 305 5.078 731123161570944946 731117634438698170 2223 +1 1 0.961 0.961 -50.767 1.000 1.000 95.670 C27H34O15 [M + Na]+ C27H34NaO15+ WAWHTTXPRUWFCZ InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2 3',5'-Di-�-D-Glucopyranosylphloretin C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O -2.300 42607692;74819290;162935933;10908130 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0206035);METACYC:(CPD-20011);PLANTCYC:(CPD-20011);CHEBI:(139415);LIPIDMAPS:(LMPK12120515);SUPERNATURAL:(SN0405316);PUBCHEM:(42607692 74819290 162935933 10908130);LOTUS:(Q76416181 Q105300497);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WAWHTTXPRUWFCZ-UHFFFAOYSA-N) 2469529714 621.180 305 5.082 731123177509300196 731117634476446910 2224 +1 1 0.599 0.704 -74.913 1.000 0.999 89.807 C29H32O16 [M + H]+ C29H33O16+ STVDBJBIGCSBKU InChI=1S/C29H32O16/c1-10(31)41-9-18-22(37)23(38)25(40)29(44-18)45-28-24(39)21(36)17(8-30)43-27(28)20-14(34)6-13(33)19-15(35)7-16(42-26(19)20)11-2-4-12(32)5-3-11/h2-7,17-18,21-25,27-30,32-34,36-40H,8-9H2,1H3 [6-({2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O -1.400 101574751;162886425 COCONUT:(CNP0152975);SUPERNATURAL:(SN0355170);PUBCHEM:(101574751 162886425) 3145730 637.177 305 5.083 731123338973227491 731117634514195650 2225 +1 1 0.963 0.963 -29.483 1.000 1.000 133.313 C27H34O15 [M - H2O + H]+ C27H33O14+ WAWHTTXPRUWFCZ InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2 3',5'-Di-�-D-Glucopyranosylphloretin C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O -2.300 42607692;74819290;162935933;10908130 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0206035);METACYC:(CPD-20011);PLANTCYC:(CPD-20011);CHEBI:(139415);LIPIDMAPS:(LMPK12120515);SUPERNATURAL:(SN0405316);PUBCHEM:(42607692 74819290 162935933 10908130);LOTUS:(Q76416181 Q105300497);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WAWHTTXPRUWFCZ-UHFFFAOYSA-N) 2469529714 581.187 305 5.084 731124230120225760 731117634551944390 2226 +1 1 0.720 0.826 -27.308 1.000 0.991 37.821 C21H20O12 [M + Na]+ C21H20NaO12+ OVSQVDMCBVZWGM InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 Hyperin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 0.400 51521831;51538333;67964649;94005022;5280804;5281643;5318390;5318574;5320845;5378597;51402807;134508329;22524459;69916445;102386402;162911731;162911732;162911733;162911734;162911735;162911736;162911737;6455156;5742688;89718967;140870744;92218159;25079947;25203368;45933929;60093724;148842048;90657624;71718904;93090065;132033982;24211968;68318041;153305279;59557448;10813969;130304727;46781931;93531727;12304321;12304322;12304323;12304324;12304327;12304328;12304330;12304331;11557027;133568467;11751616;11968606;44259091;44259136;73897337;57497930;68866016 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030775 HMDB0037362 HMDB0247252 HMDB0302881);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(44259136 11557027 11751616 5280804 5281643 90657624 25203368);LIPIDMAPS:(LMPK12112041 LMPK12112086 LMPK12112170);SUPERNATURAL:(SN0276481);MESH:(5280804 5281643 5378597 10813969 12304323 25203368 45933929 90657624);FooDB:(FDB002711 FDB006655 FDB016407 FDB021640);PUBCHEM:(51521831 51538333 67964649 94005022 5280804 5281643 5318390 5318574 5320845 5378597 51402807 134508329 22524459 69916445 102386402 162911731 162911732 162911733 162911734 162911735 162911736 162911737 6455156 5742688 89718967 140870744 92218159 25079947 25203368 45933929 60093724 148842048 90657624 71718904 93090065 132033982 24211968 68318041 153305279 59557448 10813969 130304727 46781931 93531727 12304321 12304322 12304323 12304324 12304327 12304328 12304330 12304331 11557027 133568467 11751616 11968606 44259091 44259136 73897337 57497930 68866016);GNPS:(CCMSLIB00000077231 CCMSLIB00000845303);COCONUT:(CNP0180599);NORMAN:(NS00003276 NS00069794 NS00079301);METACYC:(CPD-13509 CPD1F-437);PLANTCYC:(CPD-13509 CPD1F-437);CHEBI:(68352 67486 144437);KEGG:(C10073 C05623);DSSTox:(DTXSID3041110 DTXSID501028789 DTXSID60859399);LOTUS:(Q105201249 Q114780256 Q105201138 Q63398496 Q105201322 Q115949781 Q104193829 Q115949690 Q5242815 Q11644422 Q6086296 Q114780208 Q105201243 Q110183526 Q105201246 Q105201326 Q105201242 Q105201320 Q105201241 Q105201331 Q105201266);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(OVSQVDMCBVZWGM-UHFFFAOYSA-N) 140651141502 487.085 305 5.085 731123183481989147 731117634593887434 2227 +1 1 0.979 0.979 -83.835 1.000 1.000 169.591 C25H38O12 [M + H]+ C25H39O12+ JQZXPIPFYNVPHJ InChI=1S/C25H38O12/c1-13-8-15(26)9-23(3,4)25(13,34)7-6-14(2)36-22-21(32)20(31)19(30)16(37-22)12-35-18(29)11-24(5,33)10-17(27)28/h6-8,14,16,19-22,30-34H,9-12H2,1-5H3,(H,27,28) 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-4-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methoxy]pentanoic acid CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)(C)C -2.000 154812501 PUBCHEM:(154812501) 2 531.244 305 5.085 731123191161759833 731117634635830478 2228 +1 1 0.968 0.968 -25.261 1.000 1.000 164.781 C27H34O15 [M + H]+ C27H35O15+ WAWHTTXPRUWFCZ InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2 3',5'-Di-�-D-Glucopyranosylphloretin C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O -2.300 42607692;74819290;162935933;10908130 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0206035);METACYC:(CPD-20011);PLANTCYC:(CPD-20011);CHEBI:(139415);LIPIDMAPS:(LMPK12120515);SUPERNATURAL:(SN0405316);PUBCHEM:(42607692 74819290 162935933 10908130);LOTUS:(Q76416181 Q105300497);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WAWHTTXPRUWFCZ-UHFFFAOYSA-N) 2469529714 599.198 305 5.086 731123471097998235 731117634719716566 2230 +1 1 0.855 0.855 -77.814 1.000 1.000 97.684 C27H28O15 [M + H]+ C27H29O15+ ZALWWUJLKFBCQF InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32) Kaempferol 3-[6''-(3-Hydroxy-3-Methylglutaryl)Glucoside] CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O)O -0.300 23757216;162842786;162842787;125416093;125416094;126962574;129008845;54536966;54536967;44258857 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0103305);HMDB:(HMDB0041129);CHEBI:(192853);LIPIDMAPS:(LMPK12111785);SUPERNATURAL:(SN0465172);FooDB:(FDB021011);PUBCHEM:(23757216 162842786 162842787 125416093 125416094 126962574 129008845 54536966 54536967 44258857);DSSTox:(DTXSID901160442);LOTUS:(Q110204516);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(ZALWWUJLKFBCQF-UHFFFAOYSA-N) 140445220922 593.151 305 5.087 731123858987234767 731117634761659610 2231 +1 1 0.409 0.792 -74.874 1.000 0.998 201.294 C28H32O15 [M + H]+ C28H33O15+ GHHBRJNUNAWXEV InChI=1S/C28H32O15/c1-40-25-16(27-23(38)21(36)18(33)13(7-29)42-27)20(35)15-11(32)6-12(9-2-4-10(31)5-3-9)41-26(15)17(25)28-24(39)22(37)19(34)14(8-30)43-28/h2-6,13-14,18-19,21-24,27-31,33-39H,7-8H2,1H3 6,8-Di-C-Glucopyranosylgenkwanin COC1=C(C(=C2C(=O)C=C(OC2=C1C3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O -1.900 14583626;14583627;102147928;162856603;162856604;162856605;131752186;44258334;44258338 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0119429);HMDB:(HMDB0037414);CHEBI:(176218);LIPIDMAPS:(LMPK12110991 LMPK12110995);SUPERNATURAL:(SN0105731);FooDB:(FDB016460);PUBCHEM:(14583626 14583627 102147928 162856603 162856604 162856605 131752186 44258334 44258338);LOTUS:(Q110204561);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(GHHBRJNUNAWXEV-UHFFFAOYSA-N) 3006267450 609.182 306 5.092 731123326478395795 731117634803602654 2232 +1 1 0.448 0.448 -113.689 1.000 1.000 139.595 C15H8O7 [M + H]+ C15H9O7+ LUTYTNLPIUCKBJ InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H Norwedelolactone C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O 2.100 5489605 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0171231);BloodExposome:(5489605);CHEBI:(191036);LIPIDMAPS:(LMPK12090041);SUPERNATURAL:(SN0215977);MESH:(5489605);PUBCHEM:(5489605);DSSTox:(DTXSID00214968);LOTUS:(Q72461994);PUBMED:(null);KNAPSACK:(LUTYTNLPIUCKBJ-UHFFFAOYSA-N) 139878989942 301.035 306 5.093 731123872278984198 731117634853934306 2233 +1 1 0.247 0.247 -110.030 1.000 0.866 106.328 C21H30O9 [M + H3N + H]+ C21H34NO9+ MZHAVSOJYFEDBV InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,11,13-18,21-25H,3-4,6-7,9H2,1-2H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,10-dimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate CC1C2CCC(=CCCC(=CC2OC1=O)C)C(=O)OC3C(C(C(C(O3)CO)O)O)O 0.500 163051458;101719555;73157034;11968427 COCONUT:(CNP0335274);TeroMol:(TKC194468 TKC122026 TKC194467 TKC037324);SUPERNATURAL:(SN0239348);PUBCHEM:(163051458 101719555 73157034 11968427);DSSTox:(DTXSID801104140);LOTUS:(Q105175477) 137718923266 444.224 306 5.093 731123879019230770 731117634891683046 2234 +1 1 0.899 0.958 -18.793 1.000 0.999 149.893 C18H21NO3 [M + H]+ C18H22NO3+ BOKVLBSSPUTWLV InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3 1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC 3.000 6971065;6971067;10859591;440584;440595;2752274 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0060319);SUPERNATURAL:(SN0031072);FooDB:(FDB030172);PUBCHEM:(6971065 6971067 10859591 440584 440595 2752274);COCONUT:(CNP0181011);METACYC:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);PLANTCYC:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);CHEBI:(57993 16387 57755 17041);KEGG:(C05243 C05176);DSSTox:(DTXSID80198974 DTXSID90955772);LOTUS:(Q27102185 Q27101882 Q104253177);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BOKVLBSSPUTWLV-UHFFFAOYSA-N) 138297870714 300.160 306 5.093 731123472792497062 731117634937820394 2235 +1 1 0.412 0.783 -77.404 1.000 1.000 93.014 C28H32O15 [M + Na]+ C28H32NaO15+ ZYZBKQUODPQPOK InChI=1S/C28H32O15/c1-40-10-4-2-9(3-5-10)12-6-11(31)15-20(34)16(27-24(38)22(36)18(32)13(7-29)42-27)21(35)17(26(15)41-12)28-25(39)23(37)19(33)14(8-30)43-28/h2-6,13-14,18-19,22-25,27-30,32-39H,7-8H2,1H3 5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O -1.900 162467884;162903314;162903315 COCONUT:(CNP0171577);SUPERNATURAL:(SN0484095);PUBCHEM:(162467884 162903314 162903315) 3145730 631.164 306 5.093 731123500764310557 731117634975569134 2236 +1 1 0.912 0.919 -39.283 1.000 0.997 58.109 C27H28O16 [M + H]+ C27H29O16+ FMMBDZGNMFRGMV InChI=1S/C27H28O16/c1-27(39,7-17(32)33)8-18(34)40-9-16-20(35)22(37)23(38)26(42-16)43-25-21(36)19-14(31)5-11(28)6-15(19)41-24(25)10-2-3-12(29)13(30)4-10/h2-6,16,20,22-23,26,28-31,35,37-39H,7-9H2,1H3,(H,32,33) 6''-O-(3-Hydroxy-3-Methylglutaroyl)Hyperin CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O)O -0.600 21722027;101346597;124582993;124582994;162912988;44235572;44259119;73829993 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0182026);HMDB:(HMDB0039373);LIPIDMAPS:(LMPK12112069);SUPERNATURAL:(SN0089646);FooDB:(FDB018936);PUBCHEM:(21722027 101346597 124582993 124582994 162912988 44235572 44259119 73829993);DSSTox:(DTXSID701162092);LOTUS:(Q104997903);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(FMMBDZGNMFRGMV-UHFFFAOYSA-N) 140445220890 609.146 306 5.098 731123120290604879 731117635017512178 2237 +1 1 0.077 0.077 -258.776 0.988 0.924 64.166 C24H31NO12 [M + H]+ C24H32NO12+ OGRIRRRDEWUGJG InChI=1S/C24H31NO12/c1-2-14-15(4-3-12-7-13(21(31)32)9-25(8-12)5-6-26)16(22(33)34)11-35-23(14)37-24-20(30)19(29)18(28)17(10-27)36-24/h2-4,7-8,11,14-15,17-20,23-24,26-30H,1,5-6,9-10H2,(H,31,32)(H,33,34) 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=CN(CC(=C3)C(=O)O)CCO -1.600 163146562;163146563;163146564;163146565 COCONUT:(CNP0455719);PUBCHEM:(163146562 163146563 163146564 163146565) 2097154 526.192 306 5.099 731123188359964735 731117635097203962 2239 +1 1 0.023 0.087 -349.702 1.000 0.930 78.306 C21H27NO10 [M + H]+ C21H28NO10+ HUSXGRGTGWRJQT InChI=1S/C21H27NO10/c1-11(23)22-18-20(30-14(4)26)19(29-13(3)25)17(10-28-12(2)24)32-21(18)31-16-8-6-7-15(9-16)27-5/h6-9,17-21H,10H2,1-5H3,(H,22,23) [3,4-bis(acetyloxy)-5-acetamido-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OC2=CC=CC(=C2)OC)COC(=O)C)OC(=O)C)OC(=O)C 0.900 42580307;42580308;42580309;124730679;124730680;124730681;41094365;41094367;41094370;41094373;16398287;162933793;11091671;98375876;3664627 COCONUT:(CNP0203803);SUPERNATURAL:(SN0135993);PUBCHEM:(42580307 42580308 42580309 124730679 124730680 124730681 41094365 41094367 41094370 41094373 16398287 162933793 11091671 98375876 3664627) 3145730 454.172 306 5.100 731123127081183088 731117635134952702 2240 +1 1 0.050 0.050 -226.068 0.959 0.962 62.984 C23H34N2O10 [M + H]+ C23H35N2O10+ HGOXHSXTMRZUIJ InChI=1S/C23H34N2O10/c1-4-19(26)24(11-17-34-22(30)6-3)10-16-33-14-8-23(31)35-18-12-25(20(27)5-2)9-15-32-13-7-21(28)29/h4-6H,1-3,7-18H2,(H,28,29) 3-[2-[Prop-2-enoyl-[2-[3-[2-[prop-2-enoyl(2-prop-2-enoyloxyethyl)amino]ethoxy]propanoyloxy]ethyl]amino]ethoxy]propanoic acid C=CC(=O)N(CCOCCC(=O)O)CCOC(=O)CCOCCN(CCOC(=O)C=C)C(=O)C=C -0.100 89020430 PUBCHEM:(89020430) 2 499.229 306 5.100 731123129442576262 731117635176895746 2241 +1 1 0.112 0.112 -156.814 1.000 1.000 91.708 C18H18O7 [M + H]+ C18H19O7+ UNGFLSFPWQKVTG InChI=1S/C18H18O7/c1-21-13-6-12-9(4-11(13)19)16-10(7-24-12)8-5-14(22-2)18(23-3)15(20)17(8)25-16/h4-6,10,16,19-20H,7H2,1-3H3 Brandisianin F COC1=C(C(=C2C(=C1)C3COC4=CC(=C(C=C4C3O2)O)OC)O)OC 2.200 162886374;24763561 COCONUT:(CNP0152909);SUPERNATURAL:(SN0374945);PUBCHEM:(162886374 24763561);LOTUS:(Q105275963);PUBMED:(null);KNAPSACK:(UNGFLSFPWQKVTG-UHFFFAOYSA-N) 271581266 347.113 306 5.101 731123521538698361 731117635214644486 2242 +1 1 0.701 0.701 -39.069 0.905 0.500 138.927 C26H32O11 [M - H2O + H]+ C26H31O10+ SPWHQAUMLDQOFU InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3 Alaschanioside C COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)C=CCO 0.100 101453988;124900032;51693289;51693290;74184161;38352377;38352382;163194551;5316442;23786437;162984199;162984200;162984201;162984202;162984203;162984204;162984205;162984206;162984207;162984208;162984209;162984210;162984211;162984212;162984213;66552022;100914516;72375547;131752879;13648570;13648571;133556332 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0256627);HMDB:(HMDB0040636);CHEBI:(178113);SUPERNATURAL:(SN0352141);FooDB:(FDB020427);PUBCHEM:(101453988 124900032 51693289 51693290 74184161 38352377 38352382 163194551 5316442 23786437 162984199 162984200 162984201 162984202 162984203 162984204 162984205 162984206 162984207 162984208 162984209 162984210 162984211 162984212 162984213 66552022 100914516 72375547 131752879 13648570 13648571 133556332);DSSTox:(DTXSID201101843);LOTUS:(Q105257632 Q105257635 Q105257638 Q105257634 Q105257637 Q111734605);GNPS:(CCMSLIB00000848476 CCMSLIB00000848475);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SPWHQAUMLDQOFU-UHFFFAOYSA-N) 138297741434 503.192 306 5.102 731123212749842544 731117635260781834 2243 +1 1 0.016 0.052 -374.778 1.000 0.459 135.633 C26H35NO11 [M + H]+ C26H36NO11+ LWUDZDUVTYNGOJ InChI=1S/C26H35NO11/c1-3-16-17(9-8-15-6-4-10-27(12-15)11-5-7-20(29)30)18(24(34)35-2)14-36-25(16)38-26-23(33)22(32)21(31)19(13-28)37-26/h3-4,6,8-9,12,14,16-17,19,21-23,25-26,28,31-33H,1,5,7,10-11,13H2,2H3,(H,29,30) lonijaposide n COC(=O)C1=COC(C(C1C=CC2=CN(CC=C2)CCCC(=O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O 0.000 163146794;163146795;163146796;163146797 COCONUT:(CNP0455858);SUPERNATURAL:(SN0217561);PUBCHEM:(163146794 163146795 163146796 163146797) 3145730 538.229 306 5.103 731123176120985556 731117635302724878 2244 +1 1 0.808 0.930 -52.706 1.000 0.880 112.339 C17H19NO3 [M + H]+ C17H20NO3+ LVVKXRQZSRUVPY InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3 Machiline COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O 2.600 25201236;160487;281691;440989;46878403;44229189 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0303359);SUPERNATURAL:(SN0216815);MESH:(160487);FooDB:(FDB011812 FDB030166);PUBCHEM:(25201236 160487 281691 440989 46878403 44229189);COCONUT:(CNP0183208);METACYC:(R-COCLAURINE S-COCLAURINE);PLANTCYC:(S-COCLAURINE);CHEBI:(57581 15950 27482 58481 18417);KEGG:(C06348 C06161 C06349);DSSTox:(DTXSID60197561 DTXSID70176367);LOTUS:(Q27103066 Q15633989 Q27103156);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LVVKXRQZSRUVPY-UHFFFAOYSA-N) 138297870718 286.144 306 5.103 731123177857427439 731117635348862226 2245 +1 1 0.032 0.100 -337.807 0.999 0.897 40.077 C21H27NO10 [M + Na]+ C21H27NNaO10+ HJXMUXWOPDHTQS InChI=1S/C21H27NO10/c1-11(23)22-18-20(30-14(4)26)19(29-13(3)25)17(10-28-12(2)24)32-21(18)31-16-8-6-15(27-5)7-9-16/h6-9,17-21H,10H2,1-5H3,(H,22,23) [(3S,4R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)OC)COC(=O)C)OC(=O)C)OC(=O)C 0.900 42580302;42580303;42580304;4333986;124762653;124762654;41094362;41094363;41094364;41302865;96868324;6547785;6618203;102024656;75507740;132275113;24157250;98375872 SUPERNATURAL:(SN0127702);PUBCHEM:(42580302 42580303 42580304 4333986 124762653 124762654 41094362 41094363 41094364 41302865 96868324 6547785 6618203 102024656 75507740 132275113 24157250 98375872);PUBMED:(null) 1048642 476.153 306 5.104 731123178989889530 731117635390805270 2246 +1 1 0.056 0.056 -790.464 0.988 0.988 46.515 C32H29NO9 [M + K]+ C32H29KNO9+ BLDDPMYSIQFXOT InChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)38)28-22(36)13-23(40-3)27(29(28)42-24)31(39)33-15-19-12-17(9-10-25(37)41-4)11-18-7-5-6-8-20(18)19/h5-8,11-14,35-36H,9-10,15H2,1-4H3,(H,33,39) Methyl 3-{4-[({[(9as)-8-Acetyl-1,7-Dihydroxy-3-Methoxy-9a-Methyl-9-Oxo-9,9a-Dihydrodibenzo[b,D]furan-4-Yl]carbonyl}amino)methyl]naphthalen-2-Yl}propanoate CC(=O)C1=C(C=C2C(C1=O)(C3=C(O2)C(=C(C=C3O)OC)C(=O)NCC4=CC(=CC5=CC=CC=C54)CCC(=O)OC)C)O 3.900 56593159 PUBCHEMANNOTATIONBIO;PUBCHEM:(56593159);PUBMED 16777282 610.150 306 5.104 731123287882410256 731117635432748314 2247 +1 1 0.138 0.138 -378.485 1.000 0.709 47.304 C19H25NO7 [M + H]+ C19H26NO7+ GYKOURUXQLVTDZ InChI=1S/C19H25NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13,15-18,21,23-26H,7,9H2,1-2H3 Bruceolline M CC(C)(C(=O)CC1=CN(C2=CC=CC=C21)C3C(C(C(C(O3)CO)O)O)O)O -0.700 76416050;56833861 COCONUT:(CNP0131218);CHEBI:(68924);SUPERNATURAL:(SN0118674);PUBCHEM:(76416050 56833861);DSSTox:(DTXSID701153613);LOTUS:(Q27137279);PUBMED:(null) 137710534754 380.171 306 5.107 731123180671805456 731117635470497054 2248 +1 1 0.104 0.132 -117.901 1.000 1.000 125.065 C30H32O18 [M + H]+ C30H33O18+ BVZXZOQFJNLSOP InChI=1S/C30H32O18/c31-8-17-23(37)25(39)27(41)30(47-17)46-13-5-15(32)21-16(6-13)43-9-14(22(21)36)11-1-3-12(4-2-11)45-29-28(42)26(40)24(38)18(48-29)10-44-20(35)7-19(33)34/h1-6,9,17-18,23-32,37-42H,7-8,10H2,(H,33,34) 5-Hydroxy-7-(beta-D-glucopyranosyloxy)-4'-[6-O-(3-hydroxy-1,3-dioxopropyl)-beta-D-glucopyranosyloxy]isoflavone C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O -1.200 101113356 PUBCHEM:(101113356);LOTUS:(Q115947648) 268435458 681.167 306 5.108 731123387069311575 731117635512440098 2249 +1 7 0.794 0.794 -287.178 0.013 0.021 41.746 C19H29NO7S [M + K]+ C19H29KNO7S+ LDJCPGIDJQSRGG InChI=1S/C19H29NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-5-7-11-17(22)23/h1-4,6,10,14-16,21H,5,7-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27) 11-[(2-amino-2-carboxyethyl)sulfanyl]-12-hydroxyhexadeca-5,7,9-trienedioic acid C(CC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)CC(=O)O -1.200 101925323;6443958;195354;71339980 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0118942);CHEBI:(74014);LIPIDMAPS:(LMFA03020054);SUPERNATURAL:(SN0202438);MESH:(6443958);PUBCHEM:(101925323 6443958 195354 71339980);DSSTox:(DTXSID601114121);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139639914598 454.129 306 5.108 731123161260566444 731117635550188838 2250 +1 1 0.114 0.114 -280.362 1.000 0.996 70.317 C18H35NO7 [M + H]+ C18H36NO7+ ZSPOMVMMJMVHAN InChI=1S/C18H35NO7/c1-2-3-4-5-6-7-8-9-13(22)10-16(24)19-14(11-20)17(25)18(26)15(23)12-21/h11,13-15,17-18,21-23,25-26H,2-10,12H2,1H3,(H,19,24) 2-(3-Hydroxydodecanoylamino)-2-deoxyglucose CCCCCCCCCC(CC(=O)NC(C=O)C(C(C(CO)O)O)O)O 0.400 14443539;130235 MESH:(130235);PUBCHEM:(14443539 130235);DSSTox:(DTXSID50924904);PUBMED:(null) 137438953542 378.249 307 5.110 731123163642931133 731117635592131882 2251 +1 1 0.170 0.170 -199.057 1.000 0.998 162.251 C16H31NO7 [M + H]+ C16H32NO7+ BFUUVOWTJNLFPP InChI=1S/C16H31NO7/c1-2-3-4-5-6-7-8-22-16-14(21)15(23-10-12(17)19)13(20)11(9-18)24-16/h11,13-16,18,20-21H,2-10H2,1H3,(H2,17,19) Octyl 3-O-(carbamoylmethyl)-beta-D-galactopyranoside CCCCCCCCOC1C(C(C(C(O1)CO)O)OCC(=O)N)O 0.800 10593936 PUBCHEM:(10593936) 2 350.218 307 5.112 731123170005690312 731117635629880622 2252 +1 1 0.130 0.130 -147.776 1.000 1.000 117.419 C16H22O4 [M + H]+ C16H23O4+ DDVPAXNCKJBJHK InChI=1S/C16H22O4/c1-10-6-5-7-11(2)14(17)8-13-12(3)15(18)20-16(13,9-10)19-4/h6,11H,5,7-9H2,1-4H3 (6S,9E,11aR)-11a-methoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione CC1CCC=C(CC2(C(=C(C(=O)O2)C)CC1=O)OC)C 1.600 138979487 TeroMol:(TKC038054);PUBCHEM:(138979487) 8388610 279.160 307 5.112 731123180260763653 731117635667629362 2253 +1 1 0.696 0.696 -198.443 0.991 0.990 53.489 C27H34N4O6 [M + H]+ C27H35N4O6+ UFCBWMVEKNVINI InChI=1S/C27H34N4O6/c1-17(2)23(25(34)29-21(16-32)14-19-10-6-4-7-11-19)31-24(33)18(3)28-27(37)30-22(26(35)36)15-20-12-8-5-9-13-20/h4-13,16-18,21-23H,14-15H2,1-3H3,(H,29,34)(H,31,33)(H,35,36)(H2,28,30,37) (2S)-2-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid CC(C)C(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(C)NC(=O)NC(CC2=CC=CC=C2)C(=O)O 2.762 10744297 PUBCHEM:(10744297) 2 511.255 307 5.112 731123393331407481 731117635709572406 2254 +1 1 0.110 0.110 -278.673 0.999 0.998 85.067 C22H29N5O4S [M + K]+ C22H29KN5O4S+ QAYHPAMSDMZXJB InChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28) Pseudovardenafil CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCCCC4)OCC)C 3.100 135565220 NORMAN:(NS00005961);MESH:(135565220);PUBCHEM:(135565220);DSSTox:(DTXSID00177004);PUBMED:(null) 137439215686 498.155 307 5.117 731123435190561544 731117635751515450 2255 +1 1 0.618 0.618 -38.904 1.000 1.000 201.368 C13H18O2 [M + H]+ C13H19O2+ MLYOGKJJENFVJN InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3 3,5,5-trimethyl-4-(3-oxobut-1-en-1-yl)cyclohex-2-en-1-one CC1=CC(=O)CC(C1C=CC(=O)C)(C)C 1.600 5363685;522724;13146048;13146049 COCONUT:(CNP0308093);NORMAN:(NS00113921);HMDB:(HMDB0303055);TeroMol:(TKC025167 TKC131319);SUPERNATURAL:(SN0229180);FooDB:(FDB007536);PUBCHEM:(5363685 522724 13146048 13146049);DSSTox:(DTXSID90942263);LOTUS:(Q104375558 Q105167338 Q105167336);PUBMED:(null) 138256056394 207.138 307 5.118 731123395378227844 731117635793458494 2256 +1 1 0.420 0.420 -146.572 0.972 0.499 189.307 C22H34O12 [M - H2O + H]+ C22H33O11+ LFAZJMJJLQUOPK InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate CC1=C(C(CC=C1)(C)C)C(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.700 124905098;124905099;124905100;124905101;51694529;51694530;51694531;51694532;45783213;71552546 COCONUT:(CNP0155125);TeroMol:(TKC022169);SUPERNATURAL:(SN0203733);PUBCHEM:(124905098 124905099 124905100 124905101 51694529 51694530 51694531 51694532 45783213 71552546);LOTUS:(Q105150932);GNPS:(CCMSLIB00000846231 CCMSLIB00000845725);PUBMED:(null) 279973954 473.202 307 5.119 731123189509204043 731117635831207234 2257 +1 1 0.128 0.128 -161.728 0.911 0.284 162.498 C22H32O11 [M - H2O + H]+ C22H31O10+ DKDROENXDOYZAS InChI=1S/C22H32O11/c1-2-3-4-5-6-7-8-9-10-30-22-20(18(28)16(26)14(12-24)32-22)33-21-19(29)17(27)15(25)13(11-23)31-21/h2-3,13-29H,8-12H2,1H3 2-{[2-(dec-8-en-4,6-diyn-1-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC=CC#CC#CCCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O -1.200 163054024;102316631 COCONUT:(CNP0339139);SUPERNATURAL:(SN0067928);PUBCHEM:(163054024 102316631);LOTUS:(Q104983064) 271581186 455.192 307 5.119 731123476508650425 731117635873150278 2258 +1 1 0.016 0.016 -477.774 0.996 0.989 42.495 C23H31N3O5 [M + H]+ C23H32N3O5+ DINWMSNRUNFXQT InChI=1S/C23H31N3O5/c27-20(16-24-10-11-25-23(28)26-12-14-29-15-13-26)18-31-22-8-6-21(7-9-22)30-17-19-4-2-1-3-5-19/h1-9,20,24,27H,10-18H2,(H,25,28) N-[2-[[(2R)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)OCC3=CC=CC=C3)O 1.300 22807072;3017949;92950742 NORMAN:(NS00061998);PUBCHEM:(22807072 3017949 92950742);DSSTox:(DTXSID80989743) 137439215618 430.233 307 5.120 731123196949899364 731117635910899018 2259 +1 1 0.052 0.052 -342.897 1.000 1.000 104.786 C26H45NO19 [M + Na]+ C26H45NNaO19+ BQGNEEYAXQLBKR InChI=1S/C26H45NO19/c27-23-14-18(38)21(43-24-8(33)1-7(32)15(35)10(2-28)41-24)13(5-31)45-26(14,23)46-22-17(37)11(3-29)42-25(19(22)39)44-20-12(4-30)40-6-9(34)16(20)36/h7-25,28-39H,1-6,27H2 (3R,7S)-7-[[(4S)-7-amino-1-[(2S,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl]oxy]-2-(hydroxymethyl)oxepane-3,4,6-triol C1C(C(C(OC(C1O)OC2C(OC3(C(C2O)C3N)OC4C(C(OC(C4O)OC5C(OCC(C5O)O)CO)CO)O)CO)CO)O)O -8.000 163463071 PUBCHEM:(163463071) 2 698.251 307 5.122 731123214511450238 731117635948647758 2260 +1 1 0.325 0.469 -81.922 1.000 1.000 74.340 C27H30O15 [M + H]+ C27H31O15+ QMAISBPLGVOOOA InChI=1S/C27H30O15/c28-8-17-20(33)22(35)24(37)26(40-17)42-25-23(36)21(34)18(9-29)41-27(25)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2 Apigenin 7-Allosyl-(1->2)-Glucoside C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O -1.333 101429694;102145102;74977516;162961163;162961164;162961165;10817284;44257813 COCONUT:(CNP0232333);LIPIDMAPS:(LMPK12110357);SUPERNATURAL:(SN0309093);PUBCHEM:(101429694 102145102 74977516 162961163 162961164 162961165 10817284 44257813);LOTUS:(Q105223874 Q105223876 Q105223873);KNAPSACK:(QMAISBPLGVOOOA-UHFFFAOYSA-N) 2419064850 595.167 308 5.127 731123419751328464 731117635986396498 2261 +1 1 0.571 0.571 -165.960 1.000 0.986 55.614 C14H15NO2 [M + H]+ C14H16NO2+ WEGNTRBTUOVZHJ InChI=1S/C14H15NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2 1-(3-phenylprop-2-enoyl)piperidin-4-one C1CN(CCC1=O)C(=O)C=CC2=CC=CC=C2 1.744 53440342;58017333 COCONUT:(CNP0279395);SUPERNATURAL:(SN0407939);PUBCHEM:(53440342 58017333);DSSTox:(DTXSID00702496);PUBMED:(null) 137442099266 230.118 308 5.127 731123184664782887 731117636028339542 2262 +1 1 0.053 0.053 -578.897 0.990 0.887 32.258 C17H22N2O4S [M + H]+ C17H23N2O4S+ BTSCKGQWBLWPOU InChI=1S/C17H22N2O4S/c1-6-22-16(20)12-10(4)19-11(5)13(17(21)23-7-2)14(12)15-18-9(3)8-24-15/h8,14,19H,6-7H2,1-5H3 Diethyl 2,6-dimethyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydro-3,5-pyridinedicarboxylate CCOC(=O)C1=C(NC(=C(C1C2=NC(=CS2)C)C(=O)OCC)C)C 2.800 45051309 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(45051309) 67108866 351.138 308 5.127 731123186745157683 731117636066088282 2263 +1 1 0.321 0.321 -533.921 0.998 0.999 126.384 C36H55N9O8 [M + Na]+ C36H55N9NaO8+ LXOZTNKEWGWAAQ InChI=1S/C36H55N9O8/c1-21(2)16-26(32(48)44-28(36(52)53)17-23-10-5-4-6-11-23)42-33(49)27(18-24-19-39-20-40-24)43-31(47)25(12-7-8-14-37)41-34(50)29-13-9-15-45(29)35(51)30(38)22(3)46/h4-6,10-11,19-22,25-30,46H,7-9,12-18,37-38H2,1-3H3,(H,39,40)(H,41,50)(H,42,49)(H,43,47)(H,44,48)(H,52,53) H-Thr-Pro-Lys-His-Leu-Phe-OH CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(C(C)O)N -2.100 10169276 PUBCHEM:(10169276) 2 764.409 308 5.129 731123281423182073 731117636108031326 2264 +1 1 0.043 0.043 -249.807 1.000 1.000 117.838 C14H17NO6 [M + H]+ C14H18NO6+ HMFUPJIDWUECDZ InChI=1S/C14H17NO6/c1-10(16)20-9-12(13(17)18)15(2)14(19)21-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,17,18) 3-(acetyloxy)-2-{[(benzyloxy)carbonyl](methyl)amino}propanoic acid CC(=O)OCC(C(=O)O)N(C)C(=O)OCC1=CC=CC=C1 1.100 85413180;11140969 COCONUT:(CNP0390843);PUBCHEM:(85413180 11140969) 2097154 296.113 308 5.130 731123227794811040 731117636149974370 2265 +1 1 0.237 0.237 -57.044 1.000 1.000 33.427 C16H28O7 [M + Na]+ C16H28NaO7+ PBPYEEMQIFDGSQ InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3 Rosiridin CC(=CCC(C(=CCOC1C(C(C(C(O1)CO)O)O)O)C)O)C 0.098 124933265;124933266;38363493;163029478;163029479;163029480;129881690;125039708;125039709;25068281;10314695;73181367;13389327;122173268;138107079 COCONUT:(CNP0307732);TeroMol:(TKC150159 TKC150160 TKC092622 TKC150162 TKC019334 TKC092624);CHEBI:(183760);SUPERNATURAL:(SN0280994);PUBCHEM:(124933265 124933266 38363493 163029478 163029479 163029480 129881690 125039708 125039709 25068281 10314695 73181367 13389327 122173268 138107079);DSSTox:(DTXSID80438024);LOTUS:(Q105205350 Q105205348 Q115951001 Q104392815);PUBMED:(null);KNAPSACK:(PBPYEEMQIFDGSQ-UHFFFAOYSA-N) 137718923378 355.173 308 5.130 731123276020918510 731117636187723110 2266 +1 1 0.037 0.037 -721.474 1.000 0.879 86.516 C29H39N5O9 [M + H]+ C29H40N5O9+ DOGQITILNDNRKT InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36,39,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35) 11a-Hydroxytigecycline CC(C)(C)NCC(=O)NC1=CC(=C2CC3CC4C(C(=O)C(=C(C4(C(=O)C3(C(=O)C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C 0.600 101769947;122706448;122706449 MiMeDB:(MMDBc0055155);METACYC:(CPD-19261);CHEBI:(142709);MESH:(101769947 122706448);PUBCHEM:(101769947 122706448 122706449);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 1107298406 602.282 308 5.131 731123300339493206 731117636271609198 2268 +1 1 0.258 0.367 -55.191 1.000 1.000 79.109 C22H22O10 [M + Na]+ C22H22NaO10+ ADCCDGCXRFALSQ InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)14-7-13(26)16-11(24)6-12(25)17(21(16)31-14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-25,27-29H,8H2,1H3 Trematin COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O 0.500 5378503;154496429;21161135;162871995;162871996;44257872 COCONUT:(CNP0136685);LIPIDMAPS:(LMPK12110433);SUPERNATURAL:(SN0002358);PUBCHEM:(5378503 154496429 21161135 162871995 162871996 44257872);DSSTox:(DTXSID001318466);LOTUS:(Q104909467 Q104909468);PUBMED:(null);KNAPSACK:(ADCCDGCXRFALSQ-UHFFFAOYSA-N) 139858018386 469.111 308 5.135 731123284946397445 731117636309357938 2269 +1 1 0.617 0.631 -34.341 1.000 1.000 96.069 C22H22O10 [M + H]+ C22H23O10+ ABRULANJVVJLFI InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3 Swertisin COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O 0.500 154828025;154497538;162916773;162916774;162916775;162916776;124034;369636;12443164;91433212;44258316 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258645);BloodExposome:(369636 44258316 124034);LIPIDMAPS:(LMPK12110972);SUPERNATURAL:(SN0001307);MESH:(124034);PUBCHEM:(154828025 154497538 162916773 162916774 162916775 162916776 124034 369636 12443164 91433212 44258316);GNPS:(CCMSLIB00000077236);COCONUT:(CNP0186061);CHEBI:(131838);KEGG:(C17835);DSSTox:(DTXSID70990181);LOTUS:(Q82979547 Q104908790 Q104667369 Q104908792);PUBMED:(null);KNAPSACK:(ABRULANJVVJLFI-UHFFFAOYSA-N) 139878994302 447.129 308 5.135 731123479012649928 731117636347106678 2270 +1 1 0.313 0.313 -144.468 1.000 0.988 70.263 C21H31NO12 [M + H]+ C21H32NO12+ VUPWJGDVCUVNRO InChI=1S/C21H31NO12/c23-8-12-14(25)15(26)17(28)21(32-12)34-19-13(9-24)33-20(18(29)16(19)27)30-7-6-22-31-10-11-4-2-1-3-5-11/h1-6,12-21,23-29H,7-10H2 (2R,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-phenylmethoxyiminoethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC=C(C=C1)CON=CCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O -2.600 134853058;134853059 PUBCHEM:(134853058 134853059) 2 490.193 308 5.138 731123436411104019 731117636384855418 2271 +1 1 0.236 0.341 -132.547 1.000 1.000 81.355 C37H38O18 [M + H]+ C37H39O18+ PLLYYRRPIIWFON InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3 Isoscoparin 2''-(6-(E)-P-Coumaroylglucoside) COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O)O 0.300 21722001;162859846;162859847;131752187;44258168;73829971 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0122797);HMDB:(HMDB0037423);CHEBI:(191747);LIPIDMAPS:(LMPK12110752);SUPERNATURAL:(SN0288642);FooDB:(FDB016470);PUBCHEM:(21722001 162859846 162859847 131752187 44258168 73829971);DSSTox:(DTXSID901099712);LOTUS:(Q105211031 Q105211030);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(PLLYYRRPIIWFON-UHFFFAOYSA-N) 140445220922 771.214 309 5.147 731123546436087143 731117636422604158 2272 +1 1 0.041 0.041 -111.977 1.000 1.000 172.404 C13H14O3 [M + H]+ C13H15O3+ JJOKMMFINIRRAA InChI=1S/C13H14O3/c1-2-3-9-16-12-6-4-5-11(10-12)7-8-13(14)15/h2-8,10H,9H2,1H3,(H,14,15) 3-[3-(2-Buten-1-yloxy)phenyl]-2-propenoic acid CC=CCOC1=CC=CC(=C1)C=CC(=O)O 2.700 74580614;29018421 PUBCHEM:(74580614 29018421);DSSTox:(DTXSID801246687) 137438953474 219.102 309 5.150 731123552232615307 731117636540044682 2275 +1 1 0.585 0.936 -21.849 0.952 0.338 69.075 C26H34O11 [M + H3N + H]+ C26H38NO11+ AHYOMNWKYGMYMB InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3 2-{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O 0.500 74191750;53483794;23843970;162947824;162947825;162947826;162947827;162947828;162947829;98642852;10075432;25061234;25061482;93473216;93473217;93473218;44560003 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038927);SUPERNATURAL:(SN0006144);FooDB:(FDB018394);PUBCHEM:(74191750 53483794 23843970 162947824 162947825 162947826 162947827 162947828 162947829 98642852 10075432 25061234 25061482 93473216 93473217 93473218 44560003);GNPS:(CCMSLIB00000845274 CCMSLIB00000849043 CCMSLIB00000849042);COCONUT:(CNP0218396);NORMAN:(NS00097586);CHEBI:(177948);DSSTox:(DTXSID401271214 DTXSID901255152);LOTUS:(Q104888461 Q104888462 Q104912581 Q104912565 Q104912579 Q104912563);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(AHYOMNWKYGMYMB-UHFFFAOYSA-N) 138298003578 540.245 309 5.152 731123291732781353 731117636577793422 2276 +1 1 0.021 0.021 -236.747 0.860 0.768 71.547 C11H13NO6S [M + K]+ C11H13KNO6S+ ODRQFTFZXVRPDA InChI=1S/C11H13NO6S/c1-7(13)5-11(14)12-9-6-8(19(15,16)17)3-4-10(9)18-2/h3-4,6H,5H2,1-2H3,(H,12,14)(H,15,16,17) Benzenesulfonic acid, 3-[(1,3-dioxobutyl)amino]-4-methoxy- CC(=O)CC(=O)NC1=C(C=CC(=C1)S(=O)(=O)O)OC 0.200 80772 NORMAN:(NS00005152);PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(80772);DSSTox:(DTXSID6064292) 137506324482 326.009 309 5.156 731123566317088239 731117636615542162 2277 +1 1 0.262 0.262 -567.300 0.498 0.269 138.542 C38H49N3O11 [M + Na]+ C38H49N3NaO11+ JSLCSRSBHPTWFQ InChI=1S/C38H49N3O11/c1-3-40-28(35-25(7-8-27(35)38(47)48)22-10-12-41-34(39)17-22)19-50-33-16-23(15-32(49-2)36(33)46)37-26(11-13-42)30(45)18-24(52-37)6-4-21-5-9-29(44)31(14-21)51-20-43/h5,7-10,12,14-17,24-28,30,35,37,40,42-46H,3-4,6,11,13,18-20H2,1-2H3,(H2,39,41)(H,47,48) 4-(2-aminopyridin-4-yl)-5-[1-(ethylazaniumyl)-2-[2-hydroxy-5-(4-hydroxy-6-{2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl}-3-(2-hydroxyethyl)oxan-2-yl)-3-methoxyphenoxy]ethyl]cyclopent-2-ene-1-carboxylate CCNC(COC1=CC(=CC(=C1O)OC)C2C(C(CC(O2)CCC3=CC(=C(C=C3)O)OCO)O)CCO)C4C(C=CC4C(=O)O)C5=CC(=NC=C5)N 0.500 162805898;162805899;162805900 COCONUT:(CNP0040019);SUPERNATURAL:(SN0173997);PUBCHEM:(162805898 162805899 162805900) 3145730 746.324 309 5.158 731123326029605257 731117636653290902 2278 +1 1 0.116 0.116 -304.963 1.000 0.992 79.304 C26H39NO15 [M + H]+ C26H40NO15+ UIGWKMJLBBWMRC InChI=1S/C26H39NO15/c1-10-16(31)18(33)20(35)25(37-10)41-22-14(9-29)40-24(38-12-6-4-3-5-7-12)15(27-11(2)30)23(22)42-26-21(36)19(34)17(32)13(8-28)39-26/h3-7,10,13-26,28-29,31-36H,8-9H2,1-2H3,(H,27,30) N-[6-(hydroxymethyl)-2-phenoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]acetamide CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C)OC4=CC=CC=C4)CO)O)O)O -3.500 162922405;162922406 COCONUT:(CNP0191990);SUPERNATURAL:(SN0371216);PUBCHEM:(162922405 162922406) 3145730 606.241 309 5.158 731123348418800121 731117636695233946 2279 +1 1 -Infinity -Infinity -587.842 0.993 0.989 118.732 C28H37N5O13 [M + H]+ C28H38N5O13+ KTTDBVUOMPZJPA InChI=1S/C28H37N5O13/c34-21(7-8-33-22(35)5-6-23(33)36)29-19-3-1-18(2-4-19)11-20(32(16-27(43)44)17-28(45)46)12-30(13-24(37)38)9-10-31(14-25(39)40)15-26(41)42/h1-6,20,25,39-40H,7-17H2,(H,29,34)(H,37,38)(H,41,42)(H,43,44)(H,45,46) 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl]amino]acetic acid C1=CC(=CC=C1CC(CN(CCN(CC(O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=O)CCN2C(=O)C=CC2=O -8.900 146322795 PUBCHEM:(146322795) 2 652.246 310 5.159 731123363170167300 731117636732982686 2280 +1 1 0.218 0.773 -70.862 1.000 1.000 203.293 C28H32O15 [M + H]+ C28H33O15+ ZYZBKQUODPQPOK InChI=1S/C28H32O15/c1-40-10-4-2-9(3-5-10)12-6-11(31)15-20(34)16(27-24(38)22(36)18(32)13(7-29)42-27)21(35)17(26(15)41-12)28-25(39)23(37)19(33)14(8-30)43-28/h2-6,13-14,18-19,22-25,27-30,32-39H,7-8H2,1H3 5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O -1.900 162467884;162903314;162903315 COCONUT:(CNP0171577);SUPERNATURAL:(SN0484095);PUBCHEM:(162467884 162903314 162903315) 3145730 609.182 310 5.159 731123607559679940 731117636774925730 2281 +1 1 0.101 0.101 -168.199 1.000 1.000 199.061 C19H25NO3 [M + H]+ C19H26NO3+ LTXRLUQBZWBCGH InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3 Belladine CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC 3.600 441586 COCONUT:(CNP0331845);CHEBI:(3005);SUPERNATURAL:(SN0215327);KEGG:(C08518);PUBCHEM:(441586);DSSTox:(DTXSID70331595);LOTUS:(Q27105923);PUBMED:(null);KNAPSACK:(LTXRLUQBZWBCGH-UHFFFAOYSA-N) 137710535026 316.191 310 5.160 731123572281388564 731117636858811814 2282 +1 1 0.027 0.027 -338.471 1.000 0.500 160.778 C16H23NO9 [M + H]+ C16H24NO9+ UWAXKEPCPIIJKB InChI=1S/C16H23NO9/c1-8(18)17-6-14(24-10(3)20)16(26-12(5)22)15(25-11(4)21)13(17)7-23-9(2)19/h13-16H,6-7H2,1-5H3 [1-acetyl-3,4,5-tris(acetyloxy)piperidin-2-yl]methyl acetate CC(=O)N1CC(C(C(C1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C -0.700 101374237;53386496;102178557;101957867;74930201;44132623 COCONUT:(CNP0357705);SUPERNATURAL:(SN0381654);PUBCHEM:(101374237 53386496 102178557 101957867 74930201 44132623);LOTUS:(Q105280246 Q105280248) 271581186 374.145 310 5.165 731123373219719711 731117636942697902 2285 +1 1 0.032 0.032 -273.578 0.998 1.000 60.770 C17H16N4O5 [M + Na]+ C17H16N4NaO5+ SLFUSGBNVYEJGY InChI=1S/C17H16N4O5/c18-15(22)10-14(20-16(23)11-4-2-1-3-5-11)17(24)19-12-6-8-13(9-7-12)21(25)26/h1-9,14H,10H2,(H2,18,22)(H,19,24)(H,20,23) (2R)-2-benzamido-N-(4-nitrophenyl)butanediamide C1=CC=C(C=C1)C(=O)NC(CC(=O)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-] 0.800 7408473;98008975;78480745 CHEBI:(189000);PUBCHEM:(7408473 98008975 78480745);DSSTox:(DTXSID70428616);PUBMED 137438953570 379.101 310 5.166 731123289442691355 731117636980446642 2286 +1 1 0.150 0.150 -291.145 1.000 0.995 87.904 C16H21NO6 [M + H]+ C16H22NO6+ XRXLBKJCPUQOCL InChI=1S/C16H21NO6/c1-11-3-4-13(14(7-11)21-2)23-10-15(18)17-5-6-22-12(9-17)8-16(19)20/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,19,20) 2-[4-[2-(2-Methoxy-4-methylphenoxy)acetyl]morpholin-2-yl]acetic acid CC1=CC(=C(C=C1)OCC(=O)N2CCOC(C2)CC(=O)O)OC 0.900 126778148;129353484;129353485 PUBCHEM:(126778148 129353484 129353485) 2 324.145 310 5.166 731123292072519987 731117637018195382 2287 +1 1 0.060 0.060 -555.311 1.000 0.998 28.204 C17H23NO11 [M + H]+ C17H24NO11+ AEDORKVKMIVLBW InChI=1S/C17H23NO11/c1-7-13(23)9(4-19)8(3-18-7)5-28-17-16(26)15(25)14(24)10(29-17)6-27-12(22)2-11(20)21/h3,10,14-17,19,23-26H,2,4-6H2,1H3,(H,20,21) MG-Pyridoxine CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O -2.200 134611754;127221 BloodExposome:(127221);MESH:(127221 134611754);PUBCHEM:(134611754 127221);DSSTox:(DTXSID40912870);PUBMED:(null) 137443147846 418.135 310 5.169 731123295918696778 731117637097887166 2289 +1 1 0.018 0.018 -440.068 1.000 0.995 74.733 C21H28N2O10 [M + H]+ C21H29N2O10+ ABADBMAIWNFVSE InChI=1S/C21H28N2O10/c1-29-9-10-31-14-19(25)32-13-15(11-17-16(20(26)27)3-2-6-22-17)12-18(24)33-21(23-28)4-7-30-8-5-21/h2-3,6,15H,4-5,7-14H2,1H3,(H,26,27) 2-[2-[[2-(2-Methoxyethoxy)acetyl]oxymethyl]-4-(4-nitrosooxan-4-yl)oxy-4-oxobutyl]pyridine-3-carboxylate COCCOCC(=O)OCC(CC1=C(C=CC=N1)C(=O)O)CC(=O)OC2(CCOCC2)N=O 0.000 157058357;122509639 PUBCHEM:(157058357 122509639) 2 469.182 310 5.170 731123586898538141 731117637135635906 2290 +1 1 0.066 0.071 -321.874 0.990 0.995 27.619 C19H27N3O3 [M + H]+ C19H28N3O3+ HDAWGFUXRJLYMK InChI=1S/C19H27N3O3/c1-15(23)21-12-16-11-20(9-10-22(16)19(2,3)14-21)18(24)13-25-17-7-5-4-6-8-17/h4-8,16H,9-14H2,1-3H3 1-{8-acetyl-6,6-dimethyl-octahydro-1H-[1,4]diazino[1,2-a]pyrazin-2-yl}-2-phenoxyethan-1-one CC(=O)N1CC2CN(CCN2C(C1)(C)C)C(=O)COC3=CC=CC=C3 1.200 124875398;162857697 COCONUT:(CNP0120592);SUPERNATURAL:(SN0122303);PUBCHEM:(124875398 162857697) 3145730 346.213 310 5.171 731123588077137587 731117637173384646 2291 +1 1 0.067 0.067 -114.388 0.763 0.094 53.562 C19H26O10 [M + Na]+ C19H26NaO10+ WMJMUBCEXZDILC InChI=1S/C19H26O10/c1-19(26,7-13(20)21)8-14(22)27-10-12-15(23)16(24)17(25)18(29-12)28-9-11-5-3-2-4-6-11/h2-6,12,15-18,23-26H,7-10H2,1H3,(H,20,21) 5-{[6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OCC2=CC=CC=C2)O)O)O)O -0.558 51692844;51692846;51692848;51692850;38363079;38363084;162948225;162948226;125416071;125416072;125416073;125416074;44715457;45360328 COCONUT:(CNP0218833);SUPERNATURAL:(SN0414178);PUBCHEM:(51692844 51692846 51692848 51692850 38363079 38363084 162948225 162948226 125416071 125416072 125416073 125416074 44715457 45360328);LOTUS:(Q105308615) 271581186 437.142 310 5.171 731123322980346227 731117637215327690 2292 +1 1 0.075 0.075 -236.590 1.000 0.500 177.978 C15H19NO6 [M + H]+ C15H20NO6+ TYMFSJMODYALDQ InChI=1S/C15H19NO6/c1-10(2)8-15(12(17)18,13(19)20)16-14(21)22-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,21)(H,17,18)(H,19,20) 2-(Benzyloxycarbonylamino)-2-isobutyl-propanedioic acid CC(C)CC(C(=O)O)(C(=O)O)NC(=O)OCC1=CC=CC=C1 2.300 409316 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(409316);PUBMED:(null) 16777282 310.129 310 5.173 731123317661968737 731117637253076430 2293 +1 1 0.411 0.411 -92.518 1.000 0.999 95.685 C12H18O9 [M + H]+ C12H19O9+ CUMRMKXAXIEPPL InChI=1S/C12H18O9/c13-1-3-5(14)6(15)7(16)11(18-3)21-8-4-2-17-12(19-4)10-9(8)20-10/h3-16H,1-2H2 2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol C1C2C(C3C(O3)C(O1)O2)OC4C(C(C(C(O4)CO)O)O)O -2.700 147292670;88361687;88390925;122532643;122532657;138625154;138625155 PUBCHEM:(147292670 88361687 88390925 122532643 122532657 138625154 138625155) 2 307.103 310 5.174 731123324188305789 731117637295019474 2294 +1 1 0.013 0.013 -274.352 1.000 0.903 69.718 C18H33NO7 [M + H]+ C18H34NO7+ OQMXEAHISKZZGG InChI=1S/C18H33NO7/c1-8-23-17(22)25-13(4)24-15(20)10-14(9-12(2)3)11-19-16(21)26-18(5,6)7/h12-14H,8-11H2,1-7H3,(H,19,21) 3-(Tert-butoxycarbonylamino-methyl)-5-methyl-hexanoic acid 1-ethyloxycarbonyloxy-ethyl ester CCOC(=O)OC(C)OC(=O)CC(CC(C)C)CNC(=O)OC(C)(C)C 3.900 72369229;59729488 PUBCHEM:(72369229 59729488) 2 376.234 310 5.175 731123328240003486 731117637332768214 2295 +1 1 0.095 0.095 -584.264 0.999 0.980 52.917 C34H48O17 [M + Na]+ C34H48NaO17+ IGJZDFGUTCEARG InChI=1S/C34H48O17/c1-12-7-15(48-29-21(39)20(38)19(37)16(10-35)49-29)26(41)32(5)14(12)9-17-33-11-47-34(30(44)46-6,27(42)22(40)24(32)33)25(33)23(28(43)50-17)51-18(36)8-13(2)31(3,4)45/h7-8,14-17,19-27,29,35,37-42,45H,9-11H2,1-6H3 Javanicoside K CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O -1.964 42621229;162913842;162913843;162913844;11320120;11479645;72800018 COCONUT:(CNP0182903);TeroMol:(TKC172309 TKC172310 TKC065773);SUPERNATURAL:(SN0144967);PUBCHEM:(42621229 162913842 162913843 162913844 11320120 11479645 72800018);LOTUS:(Q105112675 Q105112672 Q105112673 Q105112674);KNAPSACK:(IGJZDFGUTCEARG-UHFFFAOYSA-N) 279969810 751.279 310 5.175 731123412721674926 731117637374711258 2296 +1 1 0.833 0.908 -153.251 0.987 0.863 62.036 C24H29NO9 [M + H]+ C24H30NO9+ VVTVHDZQFUALQV InChI=1S/C24H29NO9/c1-32-18-12-15(4-8-17(18)27)5-9-20(28)25-11-10-14-2-6-16(7-3-14)33-24-23(31)22(30)21(29)19(13-26)34-24/h2-9,12,19,21-24,26-27,29-31H,10-11,13H2,1H3,(H,25,28) N-Cis-Feruloyl Tyramine-4'''-O-Beta-D-Glucopyranoside COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O 1.000 75104705;45258990;45258991;91012636 COCONUT:(CNP0169717);METACYC:(CPD-23481);SUPERNATURAL:(SN0401452);PUBCHEM:(75104705 45258990 45258991 91012636);LOTUS:(Q105297888 Q105297891);PUBMED 271583298 476.192 311 5.175 731123330936940970 731117637412459998 2297 +1 1 0.081 0.081 -325.736 1.000 0.688 76.576 C20H27NO8 [M + H]+ C20H28NO8+ RGSDZYIFCMYNPJ InChI=1S/C20H27NO8/c1-20(2)28-17-16(15(23)14(22)11-25-9-8-21)27-19(18(17)29-20)26-10-12-4-6-13(24-3)7-5-12/h4-7,14-19,22-23H,9-11H2,1-3H3 2-[(2R,3R)-2,3-dihydroxy-3-[(4S,6R)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propoxy]acetonitrile CC1(OC2C(O1)C(OC2C(C(COCC#N)O)O)OCC3=CC=C(C=C3)OC)C 0.100 164668023 PUBCHEM:(164668023) 2 410.182 311 5.177 731123334753757633 731117637454403042 2298 +1 1 0.119 0.119 -126.142 1.000 1.000 225.114 C12H16O4 [M + H]+ C12H17O4+ AQZHZTTUVYQMIN InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3 2,4,5-Trimethoxyphenylacetone CC(=O)CC1=CC(=C(C=C1OC)OC)OC 1.788 3083746 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0318649);HMDB:(HMDB0032663);CHEBI:(174152);SUPERNATURAL:(SN0013016);PUBCHEM:(3083746);DSSTox:(DTXSID10174044);LOTUS:(Q83044092);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760866410 225.113 311 5.177 731123484381359070 731117637496346086 2299 +1 1 0.039 0.039 -226.779 1.000 0.858 134.911 C17H31NO10 [M + H]+ C17H32NO10+ BOJJWKIVEKCSRN InChI=1S/C17H31NO10/c1-7(8-2-3-8)18-6-17(25)15(24)14(9(20)5-26-17)28-16-13(23)12(22)11(21)10(4-19)27-16/h7-16,18-25H,2-6H2,1H3 2-[(1-Cyclopropylethylamino)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol CC(C1CC1)NCC2(C(C(C(CO2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O -3.000 89709989 PUBCHEM:(89709989) 2 410.203 311 5.178 731123596834844488 731117637538289130 2300 +1 1 0.276 0.276 -156.356 1.000 1.000 54.573 C15H20N2O3 [M + H]+ C15H21N2O3+ ZWBCVEXFNVYPTJ InChI=1S/C15H20N2O3/c1-2-7-16-8-9-17-15(18)6-4-12-3-5-13-14(10-12)20-11-19-13/h3-6,10,16H,2,7-9,11H2,1H3,(H,17,18) 3-(1,3-benzodioxol-5-yl)-N-[2-(propylamino)ethyl]prop-2-enamide CCCNCCNC(=O)C=CC1=CC2=C(C=C1)OCO2 2.016 76948057 PUBCHEM:(76948057) 2 277.155 311 5.181 731123335642950092 731117637580232174 2301 +1 1 0.365 0.365 -267.088 1.000 0.995 130.379 C20H25NO10 [M + H]+ C20H26NO10+ OTGMFSSRZWAHBG InChI=1S/C20H25NO10/c1-11(22)26-9-15-16(27-12(2)23)17(28-13(3)24)18(29-14(4)25)19(30-15)31-20(10-21)7-5-6-8-20/h5,7,15-19H,6,8-9H2,1-4H3 [3,4,5-tris(acetyloxy)-6-[(1-cyanocyclopent-2-en-1-yl)oxy]oxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC2(CCC=C2)C#N)OC(=O)C)OC(=O)C)OC(=O)C 0.600 163002251;101975467 COCONUT:(CNP0276134);SUPERNATURAL:(SN0274691);PUBCHEM:(163002251 101975467) 3145730 440.156 311 5.181 731123348121004526 731117637617980914 2302 +1 1 0.050 0.050 -227.896 1.000 0.891 70.402 C21H37NO11 [M + H]+ C21H38NO11+ OMVIZJCSENUEIE InChI=1S/C21H37NO11/c1-2-14(25)22-6-4-8-30-18-11-5-3-7-29-19-12(9-23)32-21(16(27)15(19)26)33-20(17(18)28)13(10-24)31-11/h11-13,15-21,23-24,26-28H,2-10H2,1H3,(H,22,25) N-[3-[[(3R,5R,6S,13R,14R,15R,16R,17R)-14,16,17-trihydroxy-5,13-bis(hydroxymethyl)-2,4,7,12-tetraoxatricyclo[9.2.2.23,6]heptadecan-15-yl]oxy]propyl]propanamide CCC(=O)NCCCOC1C2CCCOC3C(OC(C(C3O)O)OC(C1O)C(O2)CO)CO -3.000 145748658 PUBCHEM:(145748658) 2 480.245 311 5.182 731124152378800770 731117637655729654 2303 +1 1 0.331 0.331 -98.178 1.000 0.151 122.388 C22H36O11 [M + H]+ C22H37O11+ XRWDATSBHNHGKZ InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.100 162905391;162905392;11213690;72753512 COCONUT:(CNP0173738);TeroMol:(TKC020992 TKC130331);SUPERNATURAL:(SN0438413);PUBCHEM:(162905391 162905392 11213690 72753512);LOTUS:(Q105340840) 279969794 477.234 311 5.182 731123365632223765 731117637693478394 2304 +1 1 0.015 0.015 -140.082 1.000 1.000 247.730 C14H16O4 [M + H]+ C14H17O4+ UXBCAWHJMZPSBQ InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18) Mycorradicin CC(=CC=CC=C(C)C=CC(=O)O)C=CC(=O)O 3.400 161217451;6444309;197689 COCONUT:(CNP0190192);HMDB:(HMDB0302033);TeroMol:(TKC023696);METACYC:(CPD-21245);CHEBI:(181403);SUPERNATURAL:(SN0382411);KEGG:(C20426);MESH:(6444309);FooDB:(FDB001772);PUBCHEM:(161217451 6444309 197689);DSSTox:(DTXSID301166030);PUBMED:(null);KNAPSACK:(UXBCAWHJMZPSBQ-UHFFFAOYSA-N) 137987361150 249.113 311 5.183 731123375333648943 731117637731227134 2305 +1 1 0.232 0.529 -33.059 1.000 0.988 45.004 C28H38O13 [M + H3N + H]+ C28H42NO13+ PACBNJFGEWTGCE InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3 3,3',4,4',5,5',9,9'-Octahydroxy-2,7'-Cyclolignan; (7'S,8R,8'R)-Form, 3,3',5,5'-Tetra-Me Ether, 9-O-β-D-Glucopyranoside COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O)CO 0.400 74256819;162985712;162985713;162985714;162985715;98642927;98642928;10438246;71716979;93472806;93472808;93472809;24121292 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0258204);HMDB:(HMDB0041148);CHEBI:(191589);SUPERNATURAL:(SN0279820);FooDB:(FDB021034);PUBCHEM:(74256819 162985712 162985713 162985714 162985715 98642927 98642928 10438246 71716979 93472806 93472808 93472809 24121292);LOTUS:(Q105204362 Q105204357 Q105204360);GNPS:(CCMSLIB00000846911 CCMSLIB00000846292);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858787946 600.266 311 5.183 731124153733560973 731117637773170178 2306 +1 1 0.086 0.086 -381.938 1.000 0.968 141.067 C24H35NO9 [M + H]+ C24H36NO9+ BBMXDMBKQURQPL InChI=1S/C24H35NO9/c1-9-28-20(26)13-11(3)25-12(4)14(21(27)29-10-2)15(13)16-17-18(32-23(5,6)31-17)19-22(30-16)34-24(7,8)33-19/h15-19,22,25H,9-10H2,1-8H3 diethyl 2,6-dimethyl-4-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridine-3,5-dicarboxylate CCOC(=O)C1=C(NC(=C(C1C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)C(=O)OCC)C)C 2.100 154711292;101357478;101387552 PUBCHEM:(154711292 101357478 101387552) 2 482.239 311 5.184 731123386050095692 731117637810918918 2307 +1 1 0.508 0.650 -108.684 1.000 0.973 180.190 C20H27NO3 [M + H]+ C20H28NO3+ PXDVGFGXPVCNAB InChI=1S/C20H27NO3/c1-5-15-12-20(24-4)16(13-19(15)23-3)10-11-21-14-17-8-6-7-9-18(17)22-2/h6-9,12-13,21H,5,10-11,14H2,1-4H3 2-(2,5-Dimethoxy-4-ethylphenyl)-N-(2-methoxybenzyl)ethanamine CCC1=CC(=C(C=C1OC)CCNCC2=CC=CC=C2OC)OC 4.000 118796522 NORMAN:(NS00017235);BloodExposome:(118796522);PUBCHEM:(118796522);DSSTox:(DTXSID901014188) 137443409922 330.207 311 5.185 731123378391296570 731117637848667658 2308 +1 1 0.474 0.591 -64.868 1.000 1.000 260.922 C15H18O4 [M + H]+ C15H19O4+ YMUOZXZDDBRJEP InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3 Austricin CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O 0.600 154790834;6590336;6602478;6604655;6708801;6713966;6946025;6953723;7061053;7064538;7064539;137324788;162913487;20105820;40531218;40531220;145994465;10038339;10084053;811517;906261;968904;968905;99114;1268324;133548166;133550119;133612276;11869873;71095503;44483243 COCONUT:(CNP0182541);HMDB:(HMDB0303511);TeroMol:(TKC091716 TKC038176 TKC087051 TKC087050 TKC108327 TKC108326 TKC091718);CHEBI:(93124 181961 93389 181228);SUPERNATURAL:(SN0454676);MESH:(6713966 6953723 10038339);FooDB:(FDB015365);PUBCHEM:(154790834 6590336 6602478 6604655 6708801 6713966 6946025 6953723 7061053 7064538 7064539 137324788 162913487 20105820 40531218 40531220 145994465 10038339 10084053 811517 906261 968904 968905 99114 1268324 133548166 133550119 133612276 11869873 71095503 44483243);DSSTox:(DTXSID10906640);LOTUS:(Q82875424 Q105350750 Q105350749 Q105350752 Q27164845 Q105350751 Q27289878 Q105350745 Q27165091);GNPS:(CCMSLIB00000086194);PUBMED:(null);KNAPSACK:(YMUOZXZDDBRJEP-UHFFFAOYSA-N) 138255798398 263.128 311 5.186 731123601431801718 731117637886416398 2309 +1 1 0.140 0.140 -185.646 1.000 0.901 133.875 C19H29NO10 [M + H]+ C19H30NO10+ FYMSAUJUWHOKDI InChI=1S/C19H29NO10/c20-12-17(30-19-16(26)15(25)13(23)10(6-21)29-19)14(24)11(7-22)28-18(12)27-8-9-4-2-1-3-5-9/h1-5,10-19,21-26H,6-8,20H2 Gal(b1-3)GlcN(a)-O-Bn C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)N -2.764 89615093;117628995;117634741 PUBCHEM:(89615093 117628995 117634741) 2 432.187 311 5.190 731123397978696333 731117637928359442 2310 +1 1 0.667 0.771 -38.665 1.000 1.000 63.282 C26H28O15 [M + H]+ C26H29O15+ LDTHJMJBNIWQMR InChI=1S/C26H28O15/c27-8-26(36)9-38-25(23(26)35)37-7-15-17(31)19(33)20(34)24(40-15)41-22-18(32)16-13(30)5-12(29)6-14(16)39-21(22)10-1-3-11(28)4-2-10/h1-6,15,17,19-20,23-25,27-31,33-36H,7-9H2 Kaempferol 3-O-Beta-D-Apiofuranosyl-(1-6)-Beta-D-Glucopyranoside C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)(CO)O -1.100 162879503;162879504;162879505;162879506;16724600;98597980;45359361 COCONUT:(CNP0145073);SUPERNATURAL:(SN0202727);PUBCHEM:(162879503 162879504 162879505 162879506 16724600 98597980 45359361);LOTUS:(Q105150368) 271581186 581.151 311 5.190 731123399136324248 731117637966108182 2311 +1 1 0.186 0.186 -103.261 1.000 0.978 15.325 C16H28O7 [M + Na]+ C16H28NaO7+ PBPYEEMQIFDGSQ InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3 Rosiridin CC(=CCC(C(=CCOC1C(C(C(C(O1)CO)O)O)O)C)O)C 0.098 124933265;124933266;38363493;163029478;163029479;163029480;129881690;125039708;125039709;25068281;10314695;73181367;13389327;122173268;138107079 COCONUT:(CNP0307732);TeroMol:(TKC150159 TKC150160 TKC092622 TKC150162 TKC019334 TKC092624);CHEBI:(183760);SUPERNATURAL:(SN0280994);PUBCHEM:(124933265 124933266 38363493 163029478 163029479 163029480 129881690 125039708 125039709 25068281 10314695 73181367 13389327 122173268 138107079);DSSTox:(DTXSID80438024);LOTUS:(Q105205350 Q105205348 Q115951001 Q104392815);PUBMED:(null);KNAPSACK:(PBPYEEMQIFDGSQ-UHFFFAOYSA-N) 137718923378 355.173 311 5.191 731123380010297921 731117638003856922 2312 +1 1 0.758 0.758 -162.057 1.000 0.990 72.621 C19H21NO3 [M + H]+ C19H22NO3+ FQXXSQDCDRQNQE InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 Thebaine CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC 2.200 58665286;6566025;5321926;5324289;5390100;5421844;5421845;16408434;53813840;5566311;126538458;667455;932843;932845;71752499;71752500;44658586;131706816;11001436;68336472;11278358;8270;408120;91104254;3690101;133687239;11865354;24795619 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029378);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5324289);SUPERNATURAL:(SN0093155);MESH:(5324289);PUBCHEM:(58665286 6566025 5321926 5324289 5390100 5421844 5421845 16408434 53813840 5566311 126538458 667455 932843 932845 71752499 71752500 44658586 131706816 11001436 68336472 11278358 8270 408120 91104254 3690101 133687239 11865354 24795619);COCONUT:(CNP0182162);NORMAN:(NS00005833 NS00079592);METACYC:(CPD-7710);PLANTCYC:(CPD-7710);CHEBI:(59953 9519);KEGG:(C06173);DSSTox:(DTXSID00858467 DTXSID30234053 DTXSID60858468 DTXSID7046099 DTXSID70859209 DTXSID80208360);LOTUS:(Q104999993 Q410169 Q104999988);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FQXXSQDCDRQNQE-UHFFFAOYSA-N) 137832565118 312.160 311 5.191 731123400692411043 731117638045799966 2313 +1 1 0.070 0.070 -235.169 1.000 0.993 76.743 C19H33NO11 [M + H]+ C19H34NO11+ CUGLCHILWZWHBG InChI=1S/C19H33NO11/c1-5-26-15-14(29-18-16(15)30-19(3,4)31-18)9(23)7-27-17-11(20-8(2)22)13(25)12(24)10(6-21)28-17/h9-18,21,23-25H,5-7H2,1-4H3,(H,20,22) N-[2-(2-{6-ethoxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}-2-hydroxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid CCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C -2.300 16397531;3295747;25426031;25426032 COCONUT:(CNP0338829);SUPERNATURAL:(SN0055761);PUBCHEM:(16397531 3295747 25426031 25426032) 3145730 452.213 312 5.194 731123390407977570 731117638083548706 2314 +1 1 0.803 0.946 -18.264 1.000 1.000 122.427 C20H23NO4 [M + H]+ C20H24NO4+ QELDJEKNFOQJOY InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 Luteanin CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC 3.414 6921635;6921636;688162;10143;48704 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030184);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(10143);SUPERNATURAL:(SN0303183);MESH:(10143 48704);FooDB:(FDB002000);PUBCHEM:(6921635 6921636 688162 10143 48704);GNPS:(CCMSLIB00000086009);COCONUT:(CNP0211797);NORMAN:(NS00067011);CHEBI:(6000);KEGG:(C09549);DSSTox:(DTXSID201023580 DTXSID50929035);LOTUS:(Q104195737 Q105219277 Q27106973);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QELDJEKNFOQJOY-UHFFFAOYSA-N) 138369307006 342.171 312 5.195 731123392190556782 731117638121297446 2315 +1 1 0.078 0.105 -245.336 1.000 0.978 103.036 C19H33NO13 [M + H]+ C19H34NO13+ SNMISNLUIRCRQE InChI=1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3 Amylostatin Xg CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)NC3C=C(C(C(C3O)O)O)CO -6.400 154702964;17753784;163058885;163058886;16040286;23644483;21145419;156618023;100966752;90995832;139026204;59701767;449164;46936518;71095954 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0346622);NORMAN:(NS00071331);SUPERNATURAL:(SN0350337);PUBCHEM:(154702964 17753784 163058885 163058886 16040286 23644483 21145419 156618023 100966752 90995832 139026204 59701767 449164 46936518 71095954);LOTUS:(Q27454093);PUBMED 288620610 484.203 312 5.200 731123415867402938 731117638163240490 2316 +1 1 0.973 0.973 -273.165 1.000 1.000 66.017 C20H33N3O7S [M + H]+ C20H34N3O7S+ ATDUOOQADZUTJX InChI=1S/C20H33N3O7S/c1-11-4-5-12(15(24)8-11)20(2,3)31-10-14(18(28)22-9-17(26)27)23-16(25)7-6-13(21)19(29)30/h11-14H,4-10,21H2,1-3H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30) 2-Amino-5-[[1-(carboxymethylamino)-3-[2-(4-methyl-2-oxocyclohexyl)propan-2-ylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid CC1CCC(C(=O)C1)C(C)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N -2.300 147007064 PUBCHEM:(147007064) 2 460.212 312 5.203 731123415993232069 731117638297458222 2317 +1 1 0.055 0.055 -428.654 1.000 1.000 63.523 C18H28N2O3 [M + H]+ C18H29N2O3+ CHHDDQWMWGHLQA InChI=1S/C18H28N2O3/c1-2-3-4-5-6-7-8-9-14-19-17(22)18(23)20-15-10-12-16(21)13-11-15/h10-13,21H,2-9,14H2,1H3,(H,19,22)(H,20,23) Ethanediamide, N-decyl-N'-(4-hydroxyphenyl)- CCCCCCCCCCNC(=O)C(=O)NC1=CC=C(C=C1)O 5.000 3022150 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3022150);DSSTox:(DTXSID70239486) 137506062338 321.218 312 5.203 731123437807807264 731117638339401266 2318 +1 1 0.697 0.634 -21.789 1.000 1.000 45.555 C30H24O12 [M + H]+ C30H25O12+ NSEWTSAADLNHNH InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2 5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O 2.400 154828439;101165393;101181684;101376376;101488387;9872976;9877144;9938091;76955682;5089889;15983788;5281710;51012817;51027877;134715108;124143697;124164735;101693861;162897461;162897462;162897463;6325839;145709287;89909462;10415767;165366513;71511193;44566944;138857802;13556387;13556388;59904192;124025;122400215;122400216;71012040;71122402;44460468 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037655 HMDB0037656 HMDB0037657 HMDB0038716 HMDB0303616);BloodExposome:(5089889 134715108 124025);SUPERNATURAL:(SN0253845);MESH:(124025 5089889 5281710 6325839 9872976 44460468 89909462 134715108 138857802 145709287);FooDB:(FDB016777 FDB016779 FDB016780 FDB018124);PUBCHEM:(154828439 101165393 101181684 101376376 101488387 9872976 9877144 9938091 76955682 5089889 15983788 5281710 51012817 51027877 134715108 124143697 124164735 101693861 162897461 162897462 162897463 6325839 145709287 89909462 10415767 165366513 71511193 44566944 138857802 13556387 13556388 59904192 124025 122400215 122400216 71012040 71122402 44460468);GNPS:(CCMSLIB00003137008);COCONUT:(CNP0165094);CHEBI:(28472 191829 169780 191732);KEGG:(C10237);DSSTox:(DTXSID001100970 DTXSID00904175 DTXSID801100974);LOTUS:(Q105184979 Q105184986 Q105184980 Q105184987 Q105184981 Q105184984 Q105184988 Q105184985 Q7247550);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NSEWTSAADLNHNH-UHFFFAOYSA-N) 138301935998 577.135 312 5.204 731123420908956379 731117638465230394 2320 +1 1 0.101 0.101 -300.105 1.000 1.000 72.205 C15H19NO5 [M + H]+ C15H20NO5+ ZPTWGJWTXJLCIJ InChI=1S/C15H19NO5/c1-19-12-9-11(10-13(20-2)15(12)18)3-4-14(17)16-5-7-21-8-6-16/h3-4,9-10,18H,5-8H2,1-2H3 COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCOCC2 1.000 6445048;209431 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445048 209431) 67108866 294.134 312 5.205 731123439275813686 731117638507173438 2322 +1 1 0.322 0.322 -386.513 0.997 0.991 40.348 C24H33N5O8 [M + H]+ C24H34N5O8+ ZOBWBZBHSVHQBH InChI=1S/C24H33N5O8/c1-13(21(33)25-12-20(32)29-10-4-5-19(29)24(36)37)26-22(34)14(2)27-23(35)18(28-15(3)30)11-16-6-8-17(31)9-7-16/h6-9,13-14,18-19,31H,4-5,10-12H2,1-3H3,(H,25,33)(H,26,34)(H,27,35)(H,28,30)(H,36,37) Ac-Tyr-Ala-Ala-Gly-Pro-OH CC(C(=O)NCC(=O)N1CCCC1C(=O)O)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C -0.300 100946280 PUBCHEM:(100946280) 2 520.241 312 5.206 731123438822828843 731117638549116482 2323 +1 1 0.027 0.027 -483.921 1.000 0.999 35.247 C17H22N2O5S [M + H]+ C17H23N2O5S+ GIEKBTSNYSGBJH InChI=1S/C17H22N2O5S/c1-23-13-6-4-12(5-7-13)16(21)19-9-8-18(15(20)11-25-3)10-14(19)17(22)24-2/h4-7,14H,8-11H2,1-3H3 methyl 1-(4-methoxybenzoyl)-4-[2-(methylsulfanyl)acetyl]piperazine-2-carboxylate COC1=CC=C(C=C1)C(=O)N2CCN(CC2C(=O)OC)C(=O)CSC 1.300 73135114;11887325 COCONUT:(CNP0036260);PUBCHEM:(73135114 11887325) 2097154 367.133 313 5.209 731123441972751191 731117638633002570 2325 +1 1 0.210 0.210 -173.072 0.999 0.780 28.463 C17H30O8 [M + Na]+ C17H30NaO8+ CFEOIGSWBKPCDT InChI=1S/C17H30O8/c1-8-3-4-10-9(6-23-16(22-2)12(8)10)7-24-17-15(21)14(20)13(19)11(5-18)25-17/h8-21H,3-7H2,1-2H3 2-(hydroxymethyl)-6-({1-methoxy-7-methyl-octahydrocyclopenta[c]pyran-4-yl}methoxy)oxane-3,4,5-triol CC1CCC2C1C(OCC2COC3C(C(C(C(O3)CO)O)O)O)OC 0.000 162958454;162958455 COCONUT:(CNP0229435);TeroMol:(TKC020609);SUPERNATURAL:(SN0044120);PUBCHEM:(162958454 162958455) 11534338 385.184 313 5.210 731123425405250278 731117638674945614 2326 +1 1 0.085 0.085 -161.164 1.000 0.981 52.270 C16H29NO8 [M + H]+ C16H30NO8+ UOOZYEUJQMGVEI InChI=1S/C16H29NO8/c1-10(8-18)7-17-11(2)3-4-23-5-6-24-16-15(22)14(21)13(20)12(9-19)25-16/h8,10,12-17,19-22H,2-7,9H2,1H3 (2S)-2-methyl-3-[4-[2-[(3R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]but-1-en-2-ylamino]propanal CC(CNC(=C)CCOCCOC1C(C(C(C(O1)CO)O)O)O)C=O -1.300 160176440 PUBCHEM:(160176440) 2 364.197 313 5.211 731123443977628515 731117638725277266 2327 +1 2 0.092 0.092 -261.259 0.141 0.909 59.342 C20H17FN6O4 [M + H]+ C20H18FN6O4+ VNFMAUALVGUUNI InChI=1S/C20H17FN6O4/c1-31-18-8-6-14(10-22-18)5-7-16-3-2-4-17(25-16)26-13-24-27(20(26)30)12-15(9-21)11-23-19(28)29/h2-4,6,8-10,13,23H,11-12H2,1H3,(H,28,29) [(E)-3-fluoro-2-[[4-[6-[2-(6-methoxypyridin-3-yl)ethynyl]pyridin-2-yl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamic acid COC1=NC=C(C=C1)C#CC2=NC(=CC=C2)N3C=NN(C3=O)CC(=CF)CNC(=O)O 1.500 139511047;139511050 PUBCHEM:(139511047 139511050) 2 425.139 313 5.212 731123430673296125 731117638767220310 2328 +1 1 0.291 0.291 -208.107 1.000 0.971 45.707 C19H19NO3 [M + H]+ C19H20NO3+ XBJZSJZSSWUKLZ InChI=1S/C19H19NO3/c1-20(2)9-8-12-10-17-19(23-11-22-17)18-13(12)6-7-14-15(18)4-3-5-16(14)21/h3-7,10,21H,8-9,11H2,1-2H3 5-[2-(dimethylamino)ethyl]-2H-phenanthro[3,4-d][1,3]dioxol-8-ol CN(C)CCC1=CC2=C(C3=C1C=CC4=C3C=CC=C4O)OCO2 4.200 85625271 COCONUT:(CNP0323772);SUPERNATURAL:(SN0425610);PUBCHEM:(85625271) 3145730 310.144 313 5.216 731123426613209842 731117638817551962 2329 +1 1 0.128 0.128 -276.329 1.000 0.983 73.320 C18H35NO7 [M + H]+ C18H36NO7+ ZSPOMVMMJMVHAN InChI=1S/C18H35NO7/c1-2-3-4-5-6-7-8-9-13(22)10-16(24)19-14(11-20)17(25)18(26)15(23)12-21/h11,13-15,17-18,21-23,25-26H,2-10,12H2,1H3,(H,19,24) 2-(3-Hydroxydodecanoylamino)-2-deoxyglucose CCCCCCCCCC(CC(=O)NC(C=O)C(C(C(CO)O)O)O)O 0.400 14443539;130235 MESH:(130235);PUBCHEM:(14443539 130235);DSSTox:(DTXSID50924904);PUBMED:(null) 137438953542 378.249 313 5.216 731123445697293167 731117638863689310 2330 +1 1 0.261 0.201 -119.252 1.000 0.999 89.253 C31H34O19 [M + H]+ C31H35O19+ FTPMODVTXJGVCJ InChI=1S/C31H34O19/c1-10(32)44-8-19-22(38)25(41)27(43)30(48-19)50-29-26(42)23(39)20(9-45-11(2)33)49-31(29)47-18-7-16(37)21-15(36)6-17(46-28(21)24(18)40)12-3-4-13(34)14(35)5-12/h3-7,19-20,22-23,25-27,29-31,34-35,37-43H,8-9H2,1-2H3 8-Hydroxyluteolin 7-[6'''-Acetylallosyl-(1->2)-6''-Acetylglucoside] CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C4=C(C(=C3)O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)COC(=O)C)O)O)O)O)O -1.400 163006385;74977922;10349853;44258597 COCONUT:(CNP0280793);CHEBI:(187573);LIPIDMAPS:(LMPK12111378);SUPERNATURAL:(SN0095218);PUBCHEM:(163006385 74977922 10349853 44258597);LOTUS:(Q104667967);KNAPSACK:(FTPMODVTXJGVCJ-UHFFFAOYSA-N) 2419064882 711.178 313 5.224 731123530191547598 731117638909826658 2331 +1 1 0.158 0.158 -302.392 0.998 1.000 109.441 C15H23N3O3 [M + K]+ C15H23KN3O3+ MIRWWGTWOKXNEC InChI=1S/C15H23N3O3/c1-11(19)16-6-13-7-21-5-4-18(13)15(8-16)9-17(10-15)14(20)12-2-3-12/h12-13H,2-10H2,1H3 1-{1-cyclopropanecarbonyl-hexahydro-1'H-spiro[azetidine-3,6'-pyrazino[2,1-c][1,4]oxazin]-8'-yl}ethan-1-one CC(=O)N1CC2COCCN2C3(C1)CN(C3)C(=O)C4CC4 -1.200 129602283;162849791 COCONUT:(CNP0111809);SUPERNATURAL:(SN0226756);PUBCHEM:(129602283 162849791) 3145730 332.137 314 5.227 731123441276496716 731117639014684266 2333 +1 1 0.055 0.055 -565.126 1.000 1.000 137.049 C34H38N4O10 [M + H]+ C34H39N4O10+ QTMLNZJITQRRPZ InChI=1S/C34H38N4O10/c1-18-10-25(40)21-11-20-12-28(33(2,3)47-30(20)29(31(21)46-18)38-13-19-4-7-36-23(19)14-38)48-45-16-27(42)34(44,32(43)26(41)15-39)17-37-9-6-22-24(37)5-8-35-22/h4-11,13,24,26-28,32,39,41-44H,12,14-17H2,1-3H3 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(CN4C=CC5=NC=CC54)(C(C(CO)O)O)O)O)N6CC7=NC=CC7=C6 -0.500 163160400;163160401;163160402;163160403 COCONUT:(CNP0464299);PUBCHEM:(163160400 163160401 163160402 163160403) 2097154 663.267 314 5.227 731123521165405294 731117638972741222 2332 +1 1 0.067 0.067 -669.731 1.000 1.000 162.826 C35H42N4O11 [M + H]+ C35H43N4O11+ JSXDUXKIWZMTNY InChI=1S/C35H42N4O11/c1-18(9-11-37-2)21(13-19-10-12-38-15-19)16-39-17-35(47)31(43)28(42)30(33(45)46)50-34(35)48-23-7-8-24-25(14-23)49-29(32(36)44)26(27(24)41)20-3-5-22(40)6-4-20/h3-8,10,12,14-15,18,21,28,30-31,34,37-40,42-43,47H,9,11,13,16-17H2,1-2H3,(H2,36,44)(H,45,46) CC(CCNC)C(CC1=CNC=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=O)C(=C(O4)C(=O)N)C5=CC=C(C=C5)O)C(=O)O)O)O)O -0.600 163140887;163140888 COCONUT:(CNP0452141);SUPERNATURAL:(SN0174339);PUBCHEM:(163140887 163140888) 3145730 695.293 314 5.227 731123486180715497 731117639085987438 2334 +1 1 0.026 0.026 -377.515 0.996 0.988 20.116 C20H24N6O4 [M + H]+ C20H25N6O4+ WMIXOQQBMYMTOZ InChI=1S/C20H24N6O4/c1-6-30-15-9-13(7-8-14(15)27)10-21-23-19-22-17-16(26(19)11-12(2)3)18(28)25(5)20(29)24(17)4/h7-10,27H,2,6,11H2,1,3-5H3,(H,22,23) 8-[2-[(3-Ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione CCOC1=C(C=CC(=C1)C=NNC2=NC3=C(N2CC(=C)C)C(=O)N(C(=O)N3C)C)O 2.900 136714362;135549706;3821708 SUPERNATURAL:(SN0414161);PUBCHEM:(136714362 135549706 3821708) 1048578 413.193 314 5.228 731123496406428689 731117639132124786 2335 +1 1 0.030 0.030 -228.207 0.999 0.500 176.613 C19H33NO10 [M + H]+ C19H34NO10+ FTNLNPUXJSZBST InChI=1S/C19H33NO10/c1-5-6-24-7-8-25-9-10-26-19-16(20)18(29-14(4)23)17(28-13(3)22)15(30-19)11-27-12(2)21/h15-19H,5-11,20H2,1-4H3 [(3R,6R)-3,4-diacetyloxy-5-amino-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CCCOCCOCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)N -0.500 70854487 PUBCHEM:(70854487) 2 436.219 314 5.228 731123495961832447 731117639186650742 2336 +1 1 0.044 0.047 -261.849 1.000 1.000 60.428 C23H20O10 [M + H]+ C23H21O10+ ZDLMCGHYUROZBQ InChI=1S/C23H20O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-9,19H,10H2,1-4H3 7-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl acetate CC(=O)OC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C 1.900 6548091;369614;1023599 COCONUT:(CNP0135659);SUPERNATURAL:(SN0467438);PUBCHEM:(6548091 369614 1023599) 3145730 457.114 314 5.229 731123557118979489 731117639228593786 2337 +1 1 0.094 0.094 -450.041 0.995 0.590 124.599 C23H33N5O11 [M + Na]+ C23H33N5NaO11+ JRNRRUZFIJNQOX InChI=1S/C23H33N5O11/c24-23-26-20-12(21(37)27-23)7(4-28(20)22-18(36)15(33)11(6-30)39-22)3-25-8-1-2-9(31)13(8)19-17(35)16(34)14(32)10(5-29)38-19/h1-2,4,8-11,13-19,22,25,29-36H,3,5-6H2,(H3,24,26,27,37) 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[({4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopent-2-en-1-yl}amino)methyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one C1=CC(C(C1NCC2=CN(C3=C2C(=O)NC(=N3)N)C4C(C(C(O4)CO)O)O)C5C(C(C(C(O5)CO)O)O)O)O -5.400 163090175 COCONUT:(CNP0407947);SUPERNATURAL:(SN0173302);PUBCHEM:(163090175) 3145730 578.209 314 5.229 731123595526221618 731117639270536830 2338 +1 1 0.188 0.188 -187.647 1.000 0.990 59.169 C19H30O10 [M + Na]+ C19H30NaO10+ WJCBCORBKKAWBG InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21) 3-oxo-3-[(3,4,5-trihydroxy-6-{[6-hydroxy-6-methyl-3-(propan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-2-yl)methoxy]propanoic acid CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O -1.000 163040300;163040301 COCONUT:(CNP0321041);TeroMol:(TKC021239);SUPERNATURAL:(SN0411659);PUBCHEM:(163040300 163040301);LOTUS:(Q105306675) 279969794 441.174 314 5.229 731123470510795664 731117639358617222 2340 +1 1 0.057 0.057 -735.267 1.000 1.000 72.583 C35H42N4O11 [M + Na]+ C35H42N4NaO11+ JSXDUXKIWZMTNY InChI=1S/C35H42N4O11/c1-18(9-11-37-2)21(13-19-10-12-38-15-19)16-39-17-35(47)31(43)28(42)30(33(45)46)50-34(35)48-23-7-8-24-25(14-23)49-29(32(36)44)26(27(24)41)20-3-5-22(40)6-4-20/h3-8,10,12,14-15,18,21,28,30-31,34,37-40,42-43,47H,9,11,13,16-17H2,1-2H3,(H2,36,44)(H,45,46) CC(CCNC)C(CC1=CNC=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=O)C(=C(O4)C(=O)N)C5=CC=C(C=C5)O)C(=O)O)O)O)O -0.600 163140887;163140888 COCONUT:(CNP0452141);SUPERNATURAL:(SN0174339);PUBCHEM:(163140887 163140888) 3145730 717.275 314 5.229 731123696114020896 731117639316674178 2339 +1 1 0.100 0.100 -213.410 1.000 0.363 138.055 C21H39NO11 [M + H]+ C21H40NO11+ QOFHGUDPNFUDAH InChI=1S/C21H39NO11/c1-11(23)22-14-17(27-5)16(13(10-25-3)31-20(14)30-8)33-21-19(29-7)18(28-6)15(26-4)12(32-21)9-24-2/h12-21H,9-10H2,1-8H3,(H,22,23) beta-Mannosyl-(1-4)-N-acetylglucosamine, permethyl CC(=O)NC1C(C(C(OC1OC)COC)OC2C(C(C(C(O2)COC)OC)OC)OC)OC -1.500 6427836 PUBCHEM:(6427836) 2 482.260 314 5.230 731123707430253174 731117639404754570 2341 +1 1 0.178 0.178 -137.470 1.000 0.998 58.735 C19H30O9 [M + H]+ C19H31O9+ YEDXJEYVTQVAQL InChI=1S/C19H30O9/c1-4-6-18(2,3)28-17(25)11-8-10(21)5-7-19(11,26)16-15(24)14(23)13(22)12(9-20)27-16/h5,7-8,11-16,20-24,26H,4,6,9H2,1-3H3 2-methylpentan-2-yl 3,6-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,4-diene-1-carboxylate CCCC(C)(C)OC(=O)C1C=C(C=CC1(C2C(C(C(C(O2)CO)O)O)O)O)O 0.000 139632349 PUBCHEM:(139632349) 2 403.197 314 5.231 731123710399820416 731117639442503310 2342 +1 1 0.062 0.062 -116.032 1.000 0.500 192.700 C13H20O4 [M + H]+ C13H21O4+ LYUUVYQGUMRKOV InChI=1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3 CCOC(=O)C(CC=C)(CC=C)C(=O)OCC 2.900 101524920;101524921;76664 COCONUT:(CNP0455992);NORMAN:(NS00005030);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(188661);SUPERNATURAL:(SN0219104);MESH:(76664);PUBCHEM:(101524920 101524921 76664);DSSTox:(DTXSID00185785);PUBMED:(null) 137509470310 241.144 314 5.232 731123501028551720 731117639488640658 2343 +1 1 0.136 0.136 -198.493 0.986 0.006 54.831 C22H36O12 [M + Na]+ C22H36NaO12+ HRICDPKQYMFUNE InChI=1S/C22H36O12/c1-10(2)5-4-6-11(3)7-14(24)34-22-20(30)18(28)16(26)13(33-22)9-31-21-19(29)17(27)15(25)12(8-23)32-21/h5,7,12-13,15-23,25-30H,4,6,8-9H2,1-3H3 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 3,7-dimethylocta-2,6-dienoate CC(=CCCC(=CC(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C -0.900 162989993;162989994 COCONUT:(CNP0262955);TeroMol:(TKC019348 TKC184388);SUPERNATURAL:(SN0133316);PUBCHEM:(162989993 162989994);LOTUS:(Q105032673) 279969794 515.211 314 5.232 731123518678182991 731117639530583702 2344 +1 1 0.701 0.701 -96.050 0.938 0.138 21.866 C19H30O9 [M + Na]+ C19H30NaO9+ HFYDDOQMBZTGBR InChI=1S/C19H30O9/c1-9(27-18-16(24)15(23)14(22)13(8-20)28-18)4-5-12-11(17(25)26)6-10(21)7-19(12,2)3/h6,9,12-16,18,20,22-24H,4-5,7-8H2,1-3H3,(H,25,26) 5,5-dimethyl-3-oxo-6-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohex-1-ene-1-carboxylic acid CC(CCC1C(=CC(=O)CC1(C)C)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O -0.400 76551311;102383043;95790226;95790227;98051803;98051804;57509445 COCONUT:(CNP0328146);TeroMol:(TKC023631);SUPERNATURAL:(SN0124531);PUBCHEM:(76551311 102383043 95790226 95790227 98051803 98051804 57509445);LOTUS:(Q105027627);GNPS:(CCMSLIB00000855615);PUBMED:(null) 279973954 425.179 314 5.232 731123449186954118 731117639572526746 2345 +1 1 0.047 0.047 -379.738 1.000 1.000 110.980 C19H20FN5O5 [M + K]+ C19H20FKN5O5+ ZLRGFKRHAFQIIT InChI=1S/C19H20FN5O5/c1-9(26)21-14-7-24(8-15(14)23-30-2)18-13(20)5-11-16(27)12(19(28)29)6-25(10-3-4-10)17(11)22-18/h5-6,10,14H,3-4,7-8H2,1-2H3,(H,21,26)(H,28,29) N-Acetyl gemifloxacin CC(=O)NC1CN(CC1=NOC)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F 1.900 131769922 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0060633);CHEBI:(176044);PUBCHEM:(131769922);PUBCHEMANNOTATIONDRUG 50331690 456.108 314 5.232 731123519043087448 731117639614469790 2346 +1 1 0.120 0.120 -163.991 1.000 0.333 307.877 C13H18O3 [M + H]+ C13H19O3+ JJCMVTXJDJQHKA InChI=1S/C13H18O3/c1-8-9(2)13(16)11(6-4-5-7-14)10(3)12(8)15/h14H,4-7H2,1-3H3 2-(4-Hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione CC1=C(C(=O)C(=C(C1=O)C)CCCCO)C 1.500 13187545 MESH:(13187545);PUBCHEM:(13187545);DSSTox:(DTXSID70525891);PUBMED:(null) 137438953542 223.133 314 5.233 731123525112245413 731117639702550182 2348 +1 1 0.193 0.232 -158.578 1.000 0.476 217.855 C19H30O9 [M + H3N + H]+ C19H34NO9+ STLXSEIODIBOIC InChI=1S/C19H30O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-6,10,13-17,20-21,23-26H,7-9H2,1-3H3 4-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl)cyclohex-2-en-1-one CC(C=CC1(C(=CC(=O)CC1(C)C)CO)O)OC2C(C(C(C(O2)CO)O)O)O -1.700 21550640;101426790;22297279;22297280;20979878;163016037;146116041;636629;11968951 COCONUT:(CNP0291762);TeroMol:(TKC027000 TKC027002);SUPERNATURAL:(SN0354867);MESH:(11968951);PUBCHEM:(21550640 101426790 22297279 22297280 20979878 163016037 146116041 636629 11968951);LOTUS:(Q105260376);PUBMED:(null) 279969862 420.224 314 5.233 731123532217396453 731117639744493226 2349 +1 1 0.780 0.780 -188.595 1.000 1.000 89.458 C19H29NO11 [M + H]+ C19H30NO11+ VJQJJLMACGGKEN InChI=1S/C19H29NO11/c20-17(8-4-2-1-3-5-8)31-19-16(27)14(25)12(23)10(30-19)7-28-18-15(26)13(24)11(22)9(6-21)29-18/h1-5,9-19,21-27H,6-7,20H2 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(R)-amino(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC=C(C=C1)C(N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -3.500 131801329 PUBCHEM:(131801329) 2 448.182 314 5.234 731123526584446136 731117639790630574 2350 +1 2 0.152 0.152 -185.627 0.249 0.018 99.067 C15H16F2N4O2 [M + H]+ C15H17F2N4O2+ PEGGXQFQOOXGSY InChI=1S/C15H16F2N4O2/c1-4-11(5-2)12-6-10(7-18-13(12)23-14(16)17)8-21-15(22-3)19-9-20-21/h4-7,9,14H,1,8H2,2-3H3 2-(Difluoromethoxy)-5-[(5-methoxy-1,2,4-triazol-1-yl)methyl]-3-penta-1,3-dien-3-ylpyridine CC=C(C=C)C1=C(N=CC(=C1)CN2C(=NC=N2)OC)OC(F)F 4.100 123721254 PUBCHEM:(123721254) 2 323.132 314 5.234 731123535962909969 731117639832573618 2351 +1 1 0.524 0.545 -54.217 1.000 1.000 170.519 C25H40O12 [M + H]+ C25H41O12+ WDNYAORDIIYQKT InChI=1S/C25H40O12/c1-11-7-13(27)8-25(3,4)14(11)6-5-12(2)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h5-7,12,14-24,26,28-33H,8-10H2,1-4H3 Macarangioside E CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C -2.100 102481733 TeroMol:(TKC025181 TKC025178);SUPERNATURAL:(SN0407411);PUBCHEM:(102481733);LOTUS:(Q105302561) 277872642 533.260 314 5.237 731123530552257753 731117639878710966 2352 +1 1 0.075 0.075 -452.128 1.000 1.000 101.853 C40H42N2O9 [M - H2O + H]+ C40H41N2O8+ MFDMIMQUDLEQSV InChI=1S/C40H42N2O9/c1-42-12-10-21-14-29(44-2)31(46-4)17-24(21)27(42)13-23-16-30(45-3)33(48-6)20-28(23)51-34-19-26-25(18-32(34)47-5)37-36-22(9-11-41-38(36)39(26)43)15-35(49-7)40(37)50-8/h14-20,27H,9-13H2,1-8H3 5-{2-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-4,5-dimethoxyphenoxy}-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,13(17),14-heptaen-8-one CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3OC4=C(C=C5C(=C4)C(=O)C6=NCCC7=CC(=C(C5=C76)OC)OC)OC)OC)OC)OC)OC 4.900 163033865;163033866 COCONUT:(CNP0313079);SUPERNATURAL:(SN0223923);PUBCHEM:(163033865 163033866) 3145730 677.283 314 5.238 731123542522801484 731117639962597050 2353 +1 1 0.316 0.316 -146.138 1.000 0.964 17.438 C21H36O11 [M + Na]+ C21H36NaO11+ UZALKJRPASPETQ InChI=1S/C21H36O11/c1-12(6-7-22)4-3-5-13(2)8-29-19-17(26)16(25)15(24)14(32-19)9-30-20-18(27)21(28,10-23)11-31-20/h5-6,14-20,22-28H,3-4,7-11H2,1-2H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl)oxy]oxane-3,4,5-triol CC(=CCO)CCC=C(C)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O -1.700 162917014;162917015 COCONUT:(CNP0186336);TeroMol:(TKC019266);SUPERNATURAL:(SN0383943);PUBCHEM:(162917014 162917015) 11534338 487.216 315 5.244 731123532842347767 731117640172312262 2359 +1 1 0.022 0.022 -480.357 0.530 0.613 66.457 C23H26FN3O4 [M + H]+ C23H27FN3O4+ UYWSXYIJJDOQIF InChI=1S/C23H26FN3O4/c1-4-27-19-13-15(24)5-7-17(19)21(28)25-23(27)9-11-26(12-10-23)22(29)18-8-6-16(30-2)14-20(18)31-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,28) 1-(2,4-dimethoxybenzoyl)-1'-ethyl-7'-fluoro-1'{H}-spiro[piperidine-4,2'-quinazolin]-4'(3'{H})-one CCN1C2=C(C=CC(=C2)F)C(=O)NC13CCN(CC3)C(=O)C4=C(C=C(C=C4)OC)OC 3.100 53169490 SUPERNATURAL:(SN0383841);PUBCHEM:(53169490) 1048578 428.198 315 5.244 731123560382148045 731117640126174914 2356 +1 4 0.066 0.075 -515.868 0.013 0.036 25.372 C31H26N2O6 [M + H]+ C31H27N2O6+ WICWQHSRWZIPNB InChI=1S/C31H26N2O6/c1-3-38-30(34)27-21(2)32-29(24-14-8-5-9-15-24)28(26(27)18-17-22-11-6-4-7-12-22)31(35)39-20-23-13-10-16-25(19-23)33(36)37/h4-16,19,26,32H,3,20H2,1-2H3 3-O-ethyl 5-O-[(3-nitrophenyl)methyl] (4R)-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4)C 5.900 10324445;98072178;98072180 PUBCHEMANNOTATIONBIO;PUBCHEM:(10324445 98072178 98072180);PUBMED 16777282 523.186 315 5.245 731123564761001446 731117640252004042 2360 +1 1 0.415 0.415 -225.951 1.000 1.000 53.349 C15H17NO5 [M + H]+ C15H18NO5+ NEKIMNUEGJPOGQ InChI=1S/C15H17NO5/c1-11(17)21-13(15(20)16-10-9-14(18)19)8-7-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,16,20)(H,18,19) 3-(2'-Acetoxy-4-Phenylbut-3'-Enoylamino)Propionic Acid CC(=O)OC(C=CC1=CC=CC=C1)C(=O)NCCC(=O)O 1.300 162958470;76415897;56833478 COCONUT:(CNP0229451);SUPERNATURAL:(SN0243201);PUBCHEM:(162958470 76415897 56833478);LOTUS:(Q105178000 Q105177999) 271581186 292.119 315 5.248 731123503335418934 731117640293947086 2362 +1 1 0.322 0.413 -120.337 1.000 0.233 36.649 C16H26O8 [M + Na]+ C16H26NaO8+ ASZSYMZCLJJNIT InChI=1S/C16H26O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5-6,11-14,16-20H,3-4,7-8H2,1-2H3,(H,21,22) (2E,6Z)-8-Beta-D-Glucopyranosyloxy-2,6-Dimethyl-2,6-Octadienoic Acid CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)C(=O)O 0.000 75293957;163024060;155294786;49788111 COCONUT:(CNP0301254);TeroMol:(TKC019272 TKC019282);SUPERNATURAL:(SN0014621);PUBCHEM:(75293957 163024060 155294786 49788111);LOTUS:(Q104918224 Q104918222 Q104918223);KNAPSACK:(ASZSYMZCLJJNIT-UHFFFAOYSA-N) 279969810 369.152 315 5.249 731123511585614914 731117640461719254 2366 +1 1 0.070 0.070 -396.670 1.000 0.999 69.432 C22H24N2O5 [M + H]+ C22H25N2O5+ SUKGRCWSOAKKNF InChI=1S/C22H24N2O5/c1-3-23-19(25)14-24(4-2)20(26)15-29-22(28)18-13-9-8-12-17(18)21(27)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3,(H,23,25) {ethyl[(ethylcarbamoyl)methyl]carbamoyl}methyl 2-benzoylbenzoate CCNC(=O)CN(CC)C(=O)COC(=O)C1=CC=CC=C1C(=O)C2=CC=CC=C2 2.700 8225318 COCONUT:(CNP0345561);SUPERNATURAL:(SN0355599);PUBCHEM:(8225318) 3145730 397.177 315 5.250 731123537523191067 731117640503662298 2367 +1 10 0.078 0.078 -125.214 0.012 0.030 36.219 C8H8N4O12 [M + Na]+ C8H8N4NaO12+ BFYAQSWWMXSFED InChI=1S/C8H8N4O12/c13-7(23-3-5(9(15)16)10(17)18)1-2-8(14)24-4-6(11(19)20)12(21)22/h1-2,5-6H,3-4H2 2-Dinitroethyl fumarate C(C([N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC(=O)OCC([N+](=O)[O-])[N+](=O)[O-] 0.000 129808811 PUBCHEM:(129808811) 2 375.004 315 5.251 731123540585033021 731117640545605342 2368 +1 1 0.633 0.633 -387.582 1.000 0.639 84.995 C19H23NO7 [M + H]+ C19H24NO7+ OVQDAMWIXJSLMW InChI=1S/C19H23NO7/c1-19(2)16-11(8-5-3-4-6-9(8)20-16)13(23)17(19)27-18-15(25)14(24)12(22)10(7-21)26-18/h3-6,10,12,14-15,17-18,20-22,24-25H,7H2,1-2H3 Bruceolline K CC1(C(C(=O)C2=C1NC3=CC=CC=C32)OC4C(C(C(C(O4)CO)O)O)O)C 0.600 162867507;76416048;56833859 COCONUT:(CNP0131217);CHEBI:(68922);SUPERNATURAL:(SN0276413);PUBCHEM:(162867507 76416048 56833859);DSSTox:(DTXSID401125186);LOTUS:(Q27137277);PUBMED:(null) 137710534754 378.155 315 5.252 731123519810645091 731117640587548386 2369 +1 1 0.916 0.980 -46.162 1.000 0.835 31.195 C13H12O7 [M + Na]+ C13H12NaO7+ QVPHNABUSKBIMG InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19) 2-(P-Coumaroyl)Malic Acid C1=CC(=CC=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O 1.000 101957850;162860758;162860759;45359757;26176222;25796461;68721301 COCONUT:(CNP0123794);HMDB:(HMDB0303755);CHEBI:(134253 139431);SUPERNATURAL:(SN0316390);FooDB:(FDB020639);PUBCHEM:(101957850 162860758 162860759 45359757 26176222 25796461 68721301);DSSTox:(DTXSID70738909);LOTUS:(Q105228813 Q105228815);PUBMED:(null) 138247405674 303.048 315 5.253 731123523136728196 731117640633685734 2370 +1 1 0.098 0.098 -421.327 0.998 0.964 45.800 C18H25NO3 [M + H]+ C18H26NO3+ MTZCCUBWERYGQB InChI=1S/C18H25NO3/c20-11-14-10-19(9-13-5-7-21-8-6-13)18-15-3-1-2-4-17(15)22-12-16(14)18/h1-4,13-14,16,18,20H,5-12H2 [(3S,3aS,9bR)-1-(oxan-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol C1COCCC1CN2CC(C3C2C4=CC=CC=C4OC3)CO 1.700 146120478 SUPERNATURAL:(SN0235295);PUBCHEM:(146120478) 1048578 304.191 315 5.254 731123524134972570 731117640675628778 2371 +1 1 0.501 0.501 -90.186 1.000 0.999 99.054 C34H40O20 [M + H]+ C34H41O20+ YYHLAMZVDLNYIY InChI=1S/C34H40O20/c1-34(47,9-20(37)38)10-21(39)49-12-19-24(41)27(44)29(46)33(53-19)54-31-25(42)22-16(36)7-15(48-2)8-17(22)51-30(31)13-3-5-14(6-4-13)50-32-28(45)26(43)23(40)18(11-35)52-32/h3-8,18-19,23-24,26-29,32-33,35-36,40-41,43-47H,9-12H2,1-2H3,(H,37,38) Oxytroflavoside E CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O -1.700 60200222;72680933 COCONUT:(CNP0145421);SUPERNATURAL:(SN0463534);PUBCHEM:(60200222 72680933);LOTUS:(Q105368630);PUBMED:(null) 271581250 769.219 315 5.256 731123600743935851 731117640717571822 2372 +1 1 0.023 0.023 -380.442 0.654 0.539 90.901 C15H32N2O5 [M + K]+ C15H32KN2O5+ SHMXNBZBIVBMJM InChI=1S/C15H32N2O5/c1-3-15(2,20)11-9-7-5-4-6-8-10-14(19)13(12-18)17(22)16-21/h13-14,18-21H,3-12H2,1-2H3 Nitrosostromelin CCC(C)(CCCCCCCCC(C(CO)[N+](=NO)[O-])O)O 2.600 136826362;137796421 SUPERNATURAL:(SN0312167);PUBCHEM:(136826362 137796421) 1048578 359.195 315 5.256 731123576521829975 731117640763709170 2373 +1 1 0.094 0.094 -275.851 0.987 0.897 111.307 C13H18N6O6 [M + Na]+ C13H18N6NaO6+ UQGAPQHFXCJSGR InChI=1S/C13H18N6O6/c1-2-15-13(23)24-3-5-7(20)8(21)11(25-5)19-4-16-6-9(19)17-12(14)18-10(6)22/h4-5,7-8,11,20-21H,2-3H2,1H3,(H,15,23)(H3,14,17,18,22) 5'-O-(ethylcarbamoyl)guanosine CCNC(=O)OCC1C(C(C(O1)N2C=NC3=C2N=C(NC3=O)N)O)O -1.703 139030470 PUBCHEMANNOTATIONBIO;PUBCHEM:(139030470) 16777218 377.117 315 5.258 731123545165213020 731117640805652214 2374 +1 1 0.062 0.177 -229.626 1.000 0.372 168.267 C19H27NO12 [M + H]+ C19H28NO12+ ZHVLPKFAODFQST InChI=1S/C19H27NO12/c21-11-7-29-18(16(25)13(11)22)30-8-12-14(23)15(24)17(26)19(32-12)31-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-19,21-26H,5-8H2 Thalictricoside C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)CC[N+](=O)[O-])O)O)O)O)O)O -2.300 75110958;45359754;10718822 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00097551);HMDB:(HMDB0031742);CHEBI:(182097);SUPERNATURAL:(SN0470782);MESH:(10718822 45359754);PUBCHEM:(75110958 45359754 10718822);LOTUS:(Q105376035 Q105376037);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 320077934 462.161 316 5.261 731123629139374214 731117640847595258 2375 +1 1 0.697 0.697 -79.921 1.000 1.000 67.612 C10H12O5 [M + H]+ C10H13O5+ ZMXJAEGJWHJMGX InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3 Methyl Syringate COC1=CC(=CC(=C1O)OC)C(=O)OC 1.281 131866592;70164 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0254615);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(70164);SUPERNATURAL:(SN0474749);MESH:(70164);PUBCHEM:(131866592 70164);COCONUT:(CNP0188664);NORMAN:(NS00004670);CHEBI:(45820);DSSTox:(DTXSID00237016);LOTUS:(Q27097791);PUBMED:(null);KNAPSACK:(ZMXJAEGJWHJMGX-UHFFFAOYSA-N) 137798877310 213.076 316 5.262 731123527389752515 731117640889538302 2376 +1 1 0.108 0.108 -216.348 1.000 0.003 83.958 C23H43NO11 [M + H]+ C23H44NO11+ UORKFNAQVBFGHS InChI=1S/C23H43NO11/c1-4-5-6-7-8-9-10-32-23-19(30)18(29)20(15(12-26)34-23)35-22-16(24-13(2)27)21(31-3)17(28)14(11-25)33-22/h14-23,25-26,28-30H,4-12H2,1-3H3,(H,24,27) GalNAc3Me(b1-4)Gal(b)-O-octyl CCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC)NC(=O)C)O)O -0.200 9914268 PUBCHEM:(9914268) 2 510.292 316 5.262 731123533521825028 731117640931481346 2377 +1 2 0.343 0.343 -93.598 0.342 0.499 190.319 C22H36O13 [M + H3N + H]+ C22H40NO13+ WCRBSPQKRACREI InChI=1S/C22H36O13/c1-4-22(3,7-5-6-10(2)19(30)31)35-21-18(16(28)14(26)12(9-24)33-21)34-20-17(29)15(27)13(25)11(8-23)32-20/h4,6,11-18,20-21,23-29H,1,5,7-9H2,2-3H3,(H,30,31) CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C(=O)O -1.778 TeroMol:(TKC020067) 8388608 526.250 316 5.262 731123540031384871 731117641015367434 2379 +1 1 0.291 0.291 -115.573 1.000 0.999 41.093 C22H36O13 [M + Na]+ C22H36NaO13+ WCRBSPQKRACREI InChI=1S/C22H36O13/c1-4-22(3,7-5-6-10(2)19(30)31)35-21-18(16(28)14(26)12(9-24)33-21)34-20-17(29)15(27)13(25)11(8-23)32-20/h4,6,11-18,20-21,23-29H,1,5,7-9H2,2-3H3,(H,30,31) CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C(=O)O -1.778 TeroMol:(TKC020067) 8388608 531.205 316 5.262 731123542455692609 731117641061504782 2380 +1 1 0.212 0.212 -148.040 1.000 0.999 80.011 C22H30O14 [M + H]+ C22H31O14+ BZVQADKQVCUBIY InChI=1S/C22H30O14/c1-22(30,7-14(23)24)8-15(25)34-9-13-16(26)17(27)18(28)21(35-13)36-19-11(31-2)5-10(20(29)33-4)6-12(19)32-3/h5-6,13,16-18,21,26-28,30H,7-9H2,1-4H3,(H,23,24) Oplopanphenoside B CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2OC)C(=O)OC)OC)O)O)O)O -1.400 53236296 PUBCHEM:(53236296) 2 519.171 316 5.262 731123605257006988 731117640973424390 2378 +1 1 0.400 0.400 -216.066 1.000 1.000 83.700 C16H19NO5 [M + H]+ C16H20NO5+ KEZQPEQTIXBYKJ InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC 2.100 72168694;12314019 COCONUT:(CNP0299131);SUPERNATURAL:(SN0183833);PUBCHEM:(72168694 12314019);LOTUS:(Q105140271) 271581186 306.134 316 5.265 731123638429757656 731117641103447826 2381 +1 1 0.043 0.043 -75.304 1.000 1.000 12.892 C7H4Br4O2 [M + H]+ C7H5Br4O2+ CLTPVMAXZFLGLH InChI=1S/C7H4Br4O2/c8-6(9)4-1-3(12)2-5(13-4)7(10)11/h1-2,6-7H 2,6-Bis(dibromomethyl)pyran-4-one C1=C(OC(=CC1=O)C(Br)Br)C(Br)Br 3.000 10646739 PUBCHEM:(10646739) 2 436.701 316 5.267 731123533710568718 731117641149585174 2382 +1 1 0.461 0.712 -36.540 1.000 1.000 59.361 C27H30O15 [M + H]+ C27H31O15+ OHOBPOYHROOXEI InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O -0.400 154831963;127256226;9985924;5318761;5487339;22524327;125037436;125037437;162948191;162948192;162948193;162948194;162948195;162948196;162948197;162948198;162948199;162948200;162948201;162948202;162948203;162948204;162948205;10008639;44575467;44715501;131801623;131801624;13915496;13915503;139031091;44258741;44258804 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037573 HMDB0302645);BloodExposome:(5318761);LIPIDMAPS:(LMPK12111668 LMPK12111732);SUPERNATURAL:(SN0265608);MESH:(5318761 5487339);FooDB:(FDB005592 FDB016665);PUBCHEM:(154831963 127256226 9985924 5318761 5487339 22524327 125037436 125037437 162948191 162948192 162948193 162948194 162948195 162948196 162948197 162948198 162948199 162948200 162948201 162948202 162948203 162948204 162948205 10008639 44575467 44715501 131801623 131801624 13915496 13915503 139031091 44258741 44258804);COCONUT:(CNP0218798);CHEBI:(185334);DSSTox:(DTXSID201304657 DTXSID80910916);LOTUS:(Q105192173 Q105192177 Q105192176 Q105192171 Q105192172 Q82880944 Q63398320 Q105192174 Q105192175 Q23069136);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(OHOBPOYHROOXEI-UHFFFAOYSA-N) 140449415294 595.167 316 5.270 731123605697408919 731117641191528218 2383 +1 1 -Infinity -Infinity -399.779 1.000 0.877 93.066 C25H42O15 [M + H]+ C25H43O15+ GGQJXODDKVWDCO InChI=1S/C25H42O15/c1-9(2)22-20(31)18(29)17(28)15(38-22)8-37-12-5-10(23(33)35-3)11(24(34)36-4)6-13(12)39-25-21(32)19(30)16(27)14(7-26)40-25/h9-22,25-32H,5-8H2,1-4H3 Dimethyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexane-1,2-dicarboxylate CC(C)C1C(C(C(C(O1)COC2CC(C(CC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)C(=O)OC)O)O)O -2.600 138730212 PUBCHEM:(138730212) 2 583.261 316 5.272 731123731455226603 731117641241859870 2384 +1 1 0.805 0.881 -10.169 1.000 1.000 78.374 C15H10O6 [M + H]+ C15H11O6+ IYRMWMYZSQPJKC InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H Swartziol C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 1.790 5280863;156767822;156767824;156767825;25202062;49849755;18661268;143536606 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0005801);MiMeDB:(MMDBc0033662);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280863);LIPIDMAPS:(LMPK12110003);SUPERNATURAL:(SN0158894);HSDB:(520-18-3);MESH:(5280863);FooDB:(FDB000633);PUBCHEM:(5280863 156767822 156767824 156767825 25202062 49849755 18661268 143536606);GNPS:(CCMSLIB00000079932 CCMSLIB00000077232);COCONUT:(CNP0292269);NORMAN:(NS00001605);METACYC:(CPD1F-90);PLANTCYC:(CPD1F-90);CHEBI:(28499 58573);KEGG:(C05903);DSSTox:(DTXSID7020768);LOTUS:(Q393336);YMDB:(YMDB01722);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(IYRMWMYZSQPJKC-UHFFFAOYSA-N) 141590731646 287.056 316 5.273 731123551620246912 731117641287997218 2385 +1 1 0.690 0.803 -52.557 1.000 1.000 102.894 C21H25NO4 [M + H]+ C21H26NO4+ XQINTCORIZHGFD InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1 Menispermine C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)C 3.100 9950534;92169951;30358;161487 SUPERNATURAL:(SN0437157);MESH:(161487);PUBCHEM:(9950534 92169951 30358 161487);DSSTox:(DTXSID40637591 DTXSID70943172 DTXSID70948187);LOTUS:(Q104201248 Q82925967);PUBMED:(null) 137708437574 356.186 317 5.276 731123607752617949 731117641338328870 2386 +1 1 0.074 0.074 -256.920 0.995 0.992 108.174 C22H26N2O3 [M + H]+ C22H27N2O3+ JYSQIZHPCBVPAA InChI=1S/C22H26N2O3/c25-22(11-8-17-6-2-1-3-7-17)23-15-19(24-12-4-5-13-24)18-9-10-20-21(14-18)27-16-26-20/h1-3,6-7,9-10,14,19H,4-5,8,11-13,15-16H2,(H,23,25) N-[2-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)ethyl]-3-phenylpropanamide C1CCN(C1)C(CNC(=O)CCC2=CC=CC=C2)C3=CC4=C(C=C3)OCO4 3.300 42457175;42457181;24316750 COCONUT:(CNP0169815);SUPERNATURAL:(SN0178948);PUBCHEM:(42457175 42457181 24316750) 3145730 367.202 317 5.279 731123581009735277 731117641418020654 2388 +1 1 0.593 0.826 -22.678 1.000 1.000 119.993 C22H22O11 [M + H]+ C22H23O11+ YXHFXGHAELQJGK InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3 Scoparin COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O 0.200 5383409;137333730;162898906;162898907;20055255;12315430;44258170;44258172 COCONUT:(CNP0166697);BloodExposome:(44258170);CHEBI:(131760 177069);LIPIDMAPS:(LMPK12110754 LMPK12110756);SUPERNATURAL:(SN0462770);PUBCHEM:(5383409 137333730 162898906 162898907 20055255 12315430 44258170 44258172);DSSTox:(DTXSID90952509);LOTUS:(Q105367640 Q27276557 Q105367643 Q105367637);PUBMED;KNAPSACK:(YXHFXGHAELQJGK-UHFFFAOYSA-N) 139862212722 463.124 317 5.282 731123651226579254 731117641459963698 2389 +1 1 0.088 0.113 -380.223 0.998 0.955 54.975 C21H29NO9 [M + H]+ C21H30NO9+ TZEJTLIGOOUPPJ InChI=1S/C21H29NO9/c1-9-4-3-5-22(6-9)7-10-12-13(16(26)19(29-2)14(10)24)18-20(31-21(12)28)17(27)15(25)11(8-23)30-18/h9,11,15,17-18,20,23-27H,3-8H2,1-2H3 5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-11-[(3-methylpiperidin-1-yl)methyl]-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one CC1CCCN(C1)CC2=C3C(=C(C(=C2O)OC)O)C4C(C(C(C(O4)CO)O)O)OC3=O 0.200 96544356;96544357;100326329;100326340;100604271;133142017;99804809;71753800;123132612;90489212 COCONUT:(CNP0400032);SUPERNATURAL:(SN0364063);PUBCHEM:(96544356 96544357 100326329 100326340 100604271 133142017 99804809 71753800 123132612 90489212) 3145730 440.192 317 5.285 731123552710765974 731117641535461178 2391 +1 1 0.098 0.098 -288.330 0.983 0.926 52.987 C24H29NO11 [M + H]+ C24H30NO11+ NAPHCTLCUKYBIG InChI=1S/C24H29NO11/c1-3-14-15(7-6-13-5-4-8-25(9-13)12(2)21(30)31)16(22(32)33)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h3-9,11-12,14-15,17-20,23-24,26-29H,1,10H2,2H3,(H-,30,31,32,33)/p+1 (2S,3R,4S)-4-[(E)-2-[1-[(1S)-1-carboxyethyl]pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid CC(C(=O)O)[N+]1=CC=CC(=C1)C=CC2C(C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C=C 0.100 102131263;76335387;76335388;73603968 TeroMol:(TKC020844);SUPERNATURAL:(SN0240317);PUBCHEM:(102131263 76335387 76335388 73603968);PUBMED:(null) 9437250 508.182 317 5.285 731123609644249094 731117641497712438 2390 +1 1 0.280 0.280 -143.988 1.000 1.000 73.219 C15H15NO4 [M + H]+ C15H16NO4+ CADMVXHQUFNZJL InChI=1S/C15H15NO4/c17-12-5-7-16(8-6-12)15(18)4-2-11-1-3-13-14(9-11)20-10-19-13/h1-4,9H,5-8,10H2 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-one C1CN(CCC1=O)C(=O)C=CC2=CC3=C(C=C2)OCO3 1.569 96668837 PUBCHEM:(96668837) 2 274.108 318 5.294 731123557408386476 731117641615152962 2393 +1 2 0.189 0.189 -158.702 0.010 0.009 38.804 C26H18O4 [M + H]+ C26H19O4+ LEXZKYBZXYCNBX InChI=1S/C26H18O4/c1-15-8-10-18(11-9-15)24(28)26-22(17-6-4-3-5-7-17)23-20(29-26)13-12-19-16(2)14-21(27)30-25(19)23/h3-14H,1-2H3 4-methyl-8-(4-methylbenzoyl)-9-phenyl-2H-furo[2,3-h]chromen-2-one CC1=CC=C(C=C1)C(=O)C2=C(C3=C(O2)C=CC4=C3OC(=O)C=C4C)C5=CC=CC=C5 5.900 1795344 COCONUT:(CNP0259327);SUPERNATURAL:(SN0203624);PUBCHEM:(1795344);PUBMED 3145794 395.128 318 5.294 731123581341085306 731117641694844742 2394 +1 1 0.384 0.384 -445.367 1.000 1.000 71.281 C19H27NO7 [M + H]+ C19H28NO7+ NJNIHOLHKRAEFY InChI=1S/C19H27NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13-18,21-26H,7,9H2,1-2H3 Bruceolline F CC(C)(C(CC1=CN(C2=CC=CC=C21)C3C(C(C(C(O3)CO)O)O)O)O)O -0.700 38355088;38355092;75061284;162968611;162968612;44715740 COCONUT:(CNP0240120);CHEBI:(68927);SUPERNATURAL:(SN0247282);PUBCHEM:(38355088 38355092 75061284 162968611 162968612 44715740);LOTUS:(Q105180226 Q27137282);PUBMED:(null) 271581282 382.187 318 5.298 731123584021245586 731117641732593482 2396 +1 1 0.593 0.725 -57.781 1.000 1.000 58.491 C27H30O16 [M + H]+ C27H31O16+ UKZBYNNIKTZZLT InChI=1S/C27H30O16/c1-38-10-5-13(31)17-15(6-10)40-23(9-2-3-11(29)12(30)4-9)24(20(17)35)42-27-25(21(36)19(34)16(7-28)41-27)43-26-22(37)18(33)14(32)8-39-26/h2-6,14,16,18-19,21-22,25-34,36-37H,7-8H2,1H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(CO4)O)O)O)C5=CC(=C(C=C5)O)O)O -0.800 75111033;162823314;45359930 COCONUT:(CNP0087254);NORMAN:(NS00097010);SUPERNATURAL:(SN0373232);PUBCHEM:(75111033 162823314 45359930);GNPS:(CCMSLIB00000848290) 3411970 611.162 318 5.299 731123575506808384 731117641774536526 2397 +1 1 0.276 0.276 -130.680 0.629 0.148 87.270 C20H28O11 [M + H3N + H]+ C20H32NO11+ YCZLNSMKISKQGO InChI=1S/C20H28O11/c1-3-10-4-5-11(12(6-10)27-2)30-18-16(24)15(23)14(22)13(31-18)7-28-19-17(25)20(26,8-21)9-29-19/h3-6,13-19,21-26H,1,7-9H2,2H3 Makomotine A COC1=C(C=CC(=C1)C=C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O -1.300 163084061;102367923 COCONUT:(CNP0393694);SUPERNATURAL:(SN0447007);PUBCHEM:(163084061 102367923);LOTUS:(Q105346617) 271581186 462.198 318 5.300 731123591600353000 731117641812285266 2398 +1 1 0.136 0.136 -193.770 1.000 1.000 89.887 C14H18O6 [M + H]+ C14H19O6+ UBOROQNWLSDLJF InChI=1S/C14H18O6/c1-2-8-3-5-9(6-4-8)19-14-13(18)12(17)11(16)10(7-15)20-14/h2-6,10-18H,1,7H2 4-Hydroxystyrene 4-O-Alpha-D-Galactopyranoside C=CC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O 0.259 156100370;22804654;162899314;145960964;13964527;182338;71401308;57299686 COCONUT:(CNP0167146);SUPERNATURAL:(SN0365996);PUBCHEM:(156100370 22804654 162899314 145960964 13964527 182338 71401308 57299686);DSSTox:(DTXSID00978053);LOTUS:(Q105269553 Q27285234 Q105269554);PUBMED 137710534722 283.118 318 5.302 731123557769096631 731117641887782746 2400 +1 1 0.157 0.157 -165.336 1.000 1.000 35.954 C20H28O11 [M + Na]+ C20H28NaO11+ URHVSGAXRNLQCN InChI=1S/C20H28O11/c1-26-19-15(25)17(31-20-14(24)13(23)12(22)10(7-21)28-20)16-11(29-19)8-27-18(30-16)9-5-3-2-4-6-9/h2-6,10-25H,7-8H2,1H3 (2S,3R,4S,5S,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol COC1C(C(C2C(O1)COC(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)CO)O)O)O)O -1.700 154704509;75213012;96365570;96365573;71750291;139026189;46782220 PUBCHEM:(154704509 75213012 96365570 96365573 71750291 139026189 46782220);DSSTox:(DTXSID10858034) 137438953474 467.153 318 5.302 731123571299921417 731117641925531486 2401 +1 1 0.362 0.362 -123.838 1.000 0.500 181.968 C14H14O4 [M + H]+ C14H15O4+ KQDXOQJALDYLMO InChI=1S/C14H14O4/c1-2-16-14(15)6-4-3-5-11-7-8-12-13(9-11)18-10-17-12/h3-9H,2,10H2,1H3 Ethyl 5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoate CCOC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 2.982 9899627;92039301;54007855 MESH:(9899627);PUBCHEM:(9899627 92039301 54007855);DSSTox:(DTXSID10708323);PUBMED:(null) 137438953542 247.097 318 5.302 731123592925753077 731117641850034006 2399 +1 2 0.830 0.970 -28.360 0.086 0.467 100.612 C26H36O11 [M + H3N + H]+ C26H40NO11+ PCWPSOCJBMEHGK InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)30)7-16(11-27)17(12-28)8-15-4-6-19(21(10-15)35-2)36-26-25(33)24(32)23(31)22(13-29)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3 (-)-Isolariciresinol 4-O-Beta-D-Glucopyranoside COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)CO)O 1.214 21605933;14704360;163016089;163016090;163016091;163016092;45359589 COCONUT:(CNP0291832);CHEBI:(139407);SUPERNATURAL:(SN0281979);PUBCHEM:(21605933 14704360 163016089 163016090 163016091 163016092 45359589);LOTUS:(Q104665514 Q105206112);KNAPSACK:(PCWPSOCJBMEHGK-UHFFFAOYSA-N) 271581234 542.260 318 5.302 731123606557241258 731117641967474530 2402 +1 1 0.173 0.173 -286.811 0.997 0.898 59.909 C25H31NO10 [M + H]+ C25H32NO10+ UYSRWDYTMGBBHP InChI=1S/C25H31NO10/c1-33-18-11-15(3-6-16(18)28)9-10-26-21(29)8-5-14-4-7-17(19(12-14)34-2)35-25-24(32)23(31)22(30)20(13-27)36-25/h3-8,11-12,20,22-25,27-28,30-32H,9-10,13H2,1-2H3,(H,26,29) N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enamide COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O 1.077 163188646;5318530;22524299;162949349;162949350;162949351;135563788;90748655;70475905;73981626;132943082 COCONUT:(CNP0219972);CHEBI:(142436);SUPERNATURAL:(SN0383720);MESH:(5318530);PUBCHEM:(163188646 5318530 22524299 162949349 162949350 162949351 135563788 90748655 70475905 73981626 132943082);LOTUS:(Q105281922);PUBMED:(null) 271581286 506.203 318 5.303 731123562403802584 731117642089109358 2405 +1 1 0.728 0.766 -72.681 1.000 0.500 100.526 C20H24O5 [M + H]+ C20H25O5+ ROGUIJKVZZROIQ InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3 4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol COC1=C(C=CC(=C1)CC2COCC2CC3=CC(=C(C=C3)O)OC)O 3.500 9906140;9974771;10043119;182210 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0287210);HMDB:(HMDB0303508);SUPERNATURAL:(SN0330794);MESH:(182210);FooDB:(FDB015354);PUBCHEM:(9906140 9974771 10043119 182210);DSSTox:(DTXSID20956217);LOTUS:(Q105242207 Q105242209 Q4634070 Q105242208);PUBMED:(null) 138264182862 345.170 318 5.304 731123571228618234 731117642126858098 2406 +1 1 0.163 0.163 -183.777 1.000 0.333 158.103 C20H22O4 [M + H]+ C20H23O4+ SEJZCZHZNVUJKW InChI=1S/C20H22O4/c1-5-7-15-9-11-17(19(13-15)21-3)23-24-18-12-10-16(8-6-2)14-20(18)22-4/h5-6,9-14H,1-2,7-8H2,3-4H3 2-methoxy-1-{[2-methoxy-4-(prop-2-en-1-yl)phenyl]peroxy}-4-(prop-2-en-1-yl)benzene COC1=C(C=CC(=C1)CC=C)OOC2=C(C=C(C=C2)CC=C)OC 5.800 87656359 COCONUT:(CNP0183603);SUPERNATURAL:(SN0343220);PUBCHEM:(87656359);LOTUS:(Q105251231) 271581186 327.160 318 5.304 731123575183846955 731117642168801142 2407 +1 1 0.087 0.087 -464.216 1.000 0.978 70.947 C20H29NO8 [M + H]+ C20H30NO8+ VNRFTNKWISCOMJ InChI=1S/C20H29NO8/c21-10-13(20(27)8-2-1-3-9-20)11-4-6-12(7-5-11)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,13-17,19,22-24,27H,1-3,8-10,21H2,(H,25,26) 6-{4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid C1CCC(CC1)(C(CN)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O -1.700 51035313;74603063;96360934;96360935;71316024 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0347284);NORMAN:(NS00116954);CHEBI:(169112);SUPERNATURAL:(SN0395209);PUBCHEM:(51035313 74603063 96360934 96360935 71316024);PUBCHEMANNOTATIONDRUG 53739554 412.197 318 5.305 731123579260710498 731117642248492926 2409 +1 1 0.102 0.102 -385.762 1.000 1.000 38.888 C16H21NO5 [M + Na]+ C16H21NNaO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 330.132 318 5.305 731123589691944638 731117642286241666 2410 +1 1 0.134 0.481 -308.281 1.000 1.000 63.600 C16H21NO5 [M + H]+ C16H22NO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 308.150 318 5.305 731123590346256073 731117642328184710 2411 +1 1 0.133 0.133 -357.945 0.987 0.719 56.789 C18H28N2O5 [M + H]+ C18H29N2O5+ LGZWEOJKQZVWPE InChI=1S/C18H28N2O5/c1-13(2)19-18(21)14-11-15(22-3)17(16(12-14)23-4)25-10-7-20-5-8-24-9-6-20/h11-13H,5-10H2,1-4H3,(H,19,21) N-Isopropyl-3,5-dimethoxy-4-(2-morpholinoethoxy)benzamide CC(C)NC(=O)C1=CC(=C(C(=C1)OC)OCCN2CCOCC2)OC 1.600 67424 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(67424);DSSTox:(DTXSID10934645) 137506062338 353.208 318 5.305 731123607542902714 731117642365933450 2412 +1 1 0.352 0.352 -371.793 1.000 0.995 30.677 C16H21NO5 [M - H2O + H]+ C16H20NO4+ QKXIPWXFQDIWOM InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3 Convoline COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC 2.400 162879584;933382;443002;24747644 COCONUT:(CNP0145175);CHEBI:(3869);SUPERNATURAL:(SN0308275);KEGG:(C10855);PUBCHEM:(162879584 933382 443002 24747644);DSSTox:(DTXSID60332036);LOTUS:(Q105223384 Q27106223);PUBMED:(null);KNAPSACK:(QKXIPWXFQDIWOM-UHFFFAOYSA-N) 137710535026 290.139 318 5.305 731123575917850188 731117642403682190 2413 +1 1 -Infinity -Infinity -310.736 0.996 0.995 33.450 C26H35NO13 [M + H]+ C26H36NO13+ OADLFTHGFHOCPB InChI=1S/C26H35NO13/c28-10-17-19(32)20(33)23(36)26(39-17)40-24-18(11-29)38-25(22(35)21(24)34)27(37-12-13-4-2-1-3-5-13)9-14-6-7-15(30)16(31)8-14/h1-8,17-26,28-36H,9-12H2 (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-6-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC=C(C=C1)CON(CC2=CC(=C(C=C2)O)O)C3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O -1.700 90665527 PUBCHEM:(90665527) 2 570.219 318 5.306 731123935155795704 731117642441430930 2414 +1 2 0.028 0.028 -361.051 0.373 0.604 38.285 C16H15FN2O6 [M + K]+ C16H15FKN2O6+ IQLXAOMZBDCTBN InChI=1S/C16H15FN2O6/c1-7-12(15(20)21)14(13(8(2)18-7)16(22)25-3)10-6-9(19(23)24)4-5-11(10)17/h4-6,14,18H,1-3H3,(H,20,21) (4S)-4-(2-fluoro-5-nitrophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(C=CC(=C2)[N+](=O)[O-])F)C(=O)O 2.647 14422675;14422676;3064882;148550383 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(14422675 14422676 3064882 148550383);DSSTox:(DTXSID50909837) 137506062338 389.056 318 5.307 731123583446625925 731117642600814498 2418 +1 1 0.007 0.007 -257.005 0.713 0.093 6.196 C13H22FNO6 [M + K]+ C13H22FKNO6+ LJOMHONBSYKJSR InChI=1S/C13H22FNO6/c1-4-18-7-11(8-19-9-14)21-13(17)15-5-6-20-12(16)10(2)3/h11H,2,4-9H2,1,3H3,(H,15,17) 2-[[1-Ethoxy-3-(fluoromethoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate CCOCC(COCF)OC(=O)NCCOC(=O)C(=C)C 1.400 57902252 PUBCHEM:(57902252) 2 346.106 318 5.307 731123593227742984 731117642554677150 2417 +1 2 0.026 0.026 -213.393 0.036 0.172 44.061 C10H21N5O3S [M + H]+ C10H22N5O3S+ XBGMXRFUXWKQMN InChI=1S/C10H21N5O3S/c1-15-6-4-10(5-7-15,9(11)12-16)14-19(17,18)13-8-2-3-8/h8,13-14,16H,2-7H2,1H3,(H2,11,12) 4-(cyclopropylsulfamoylamino)-N'-hydroxy-1-methylpiperidine-4-carboximidamide CN1CCC(CC1)(C(=NO)N)NS(=O)(=O)NC2CC2 -0.300 104978293 PUBCHEM:(104978293) 2 292.145 318 5.307 731123610671853586 731117642483373974 2415 +1 1 -Infinity -Infinity -137.442 0.913 0.907 55.411 C6H13N3O6S2 [M + Na]+ C6H13N3NaO6S2+ DOZZZJIFUJKCLF InChI=1S/C6H13N3O6S2/c1-16(10,11)14-5-3-4-6(8-9-7)15-17(2,12)13/h6H,3-5H2,1-2H3 (4-Azido-4-methylsulfonyloxybutyl) methanesulfonate CS(=O)(=O)OCCCC(N=[N+]=[N-])OS(=O)(=O)C 0.800 150069717 PUBCHEM:(150069717) 2 310.014 318 5.307 731123617827336238 731117642521122714 2416 +1 1 0.990 0.990 -69.207 1.000 1.000 188.454 C25H38O12 [M + H]+ C25H39O12+ JQZXPIPFYNVPHJ InChI=1S/C25H38O12/c1-13-8-15(26)9-23(3,4)25(13,34)7-6-14(2)36-22-21(32)20(31)19(30)16(37-22)12-35-18(29)11-24(5,33)10-17(27)28/h6-8,14,16,19-22,30-34H,9-12H2,1-5H3,(H,27,28) 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-4-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methoxy]pentanoic acid CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)(C)C -2.000 154812501 PUBCHEM:(154812501) 2 531.244 319 5.309 731123593986912028 731117642684700586 2420 +1 1 0.031 0.031 -230.891 1.000 1.000 154.225 C19H33NO10 [M + H]+ C19H34NO10+ FTNLNPUXJSZBST InChI=1S/C19H33NO10/c1-5-6-24-7-8-25-9-10-26-19-16(20)18(29-14(4)23)17(28-13(3)22)15(30-19)11-27-12(2)21/h15-19H,5-11,20H2,1-4H3 [(3R,6R)-3,4-diacetyloxy-5-amino-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CCCOCCOCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)N -0.500 70854487 PUBCHEM:(70854487) 2 436.219 319 5.314 731123599015882579 731117642730837934 2421 +1 1 0.459 0.459 -158.523 1.000 1.000 86.881 C20H25NO3 [M + H]+ C20H26NO3+ LZJWNVLTWYMMDJ InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC 3.700 821338;12655727;11067397;259676 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0161961);HMDB:(HMDB0030355);BloodExposome:(259676 821338);CHEBI:(182691 172557);SUPERNATURAL:(SN0219549);MESH:(259676 821338);PUBCHEM:(821338 12655727 11067397 259676);DSSTox:(DTXSID001117672 DTXSID00205619 DTXSID60928534);LOTUS:(Q105159927 Q83079230);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LZJWNVLTWYMMDJ-UHFFFAOYSA-N) 137765060734 328.191 319 5.317 731123594884493095 731117642772780978 2422 +1 1 0.048 0.048 -169.224 1.000 0.498 67.533 C17H14O2 [M + H3N + H]+ C17H18NO2+ RIRYGERFWHUZBT InChI=1S/C17H14O2/c1-10(18)12-3-5-16-14(7-12)9-15-8-13(11(2)19)4-6-17(15)16/h3-8H,9H2,1-2H3 1-(7-acetyl-9H-fluoren-2-yl)ethan-1-one CC(=O)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(=O)C 3.386 283001 COCONUT:(CNP0119829);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(283001);DSSTox:(DTXSID30914661);PUBMED:(null) 137508159554 268.134 319 5.318 731123591541632725 731117642814724022 2423 +1 1 0.075 0.075 -103.842 1.000 1.000 74.494 C17H14O2 [M + H]+ C17H15O2+ WKDOBNXFLYMRPJ InChI=1S/C17H14O2/c1-12(18)15-8-4-5-9-16(15)17-10-13-6-2-3-7-14(13)11-19-17/h2-10H,11H2,1H3 1-[2-(1H-isochromen-3-yl)phenyl]ethanone CC(=O)C1=CC=CC=C1C2=CC3=CC=CC=C3CO2 3.300 134858294 PUBCHEM:(134858294) 2 251.107 319 5.319 731123600345476959 731117642856667066 2424 +1 1 0.109 0.249 -144.834 1.000 0.998 37.739 C16H11NO3 [M + H]+ C16H12NO3+ KXZJHVJKXJLBKO InChI=1S/C16H11NO3/c18-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)17-15/h1-9,18H,(H,19,20) 2-(4-Hydroxyphenyl)quinoline-4-carboxylic acid C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)O)C(=O)O 3.000 135399143;247361 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(135399143 247361);DSSTox:(DTXSID30418139);PUBMED:(null) 137506062402 266.081 319 5.320 731123593798168336 731117642894415806 2425 +1 1 0.802 0.802 -145.801 1.000 0.970 82.126 C19H21NO3 [M + H]+ C19H22NO3+ FQXXSQDCDRQNQE InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 Thebaine CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC 2.200 58665286;6566025;5321926;5324289;5390100;5421844;5421845;16408434;53813840;5566311;126538458;667455;932843;932845;71752499;71752500;44658586;131706816;11001436;68336472;11278358;8270;408120;91104254;3690101;133687239;11865354;24795619 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029378);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5324289);SUPERNATURAL:(SN0093155);MESH:(5324289);PUBCHEM:(58665286 6566025 5321926 5324289 5390100 5421844 5421845 16408434 53813840 5566311 126538458 667455 932843 932845 71752499 71752500 44658586 131706816 11001436 68336472 11278358 8270 408120 91104254 3690101 133687239 11865354 24795619);COCONUT:(CNP0182162);NORMAN:(NS00005833 NS00079592);METACYC:(CPD-7710);PLANTCYC:(CPD-7710);CHEBI:(59953 9519);KEGG:(C06173);DSSTox:(DTXSID00858467 DTXSID30234053 DTXSID60858468 DTXSID7046099 DTXSID70859209 DTXSID80208360);LOTUS:(Q104999993 Q410169 Q104999988);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FQXXSQDCDRQNQE-UHFFFAOYSA-N) 137832565118 312.160 319 5.321 731123606515298207 731117642932164546 2426 +1 1 0.160 0.207 -124.919 1.000 1.000 155.901 C12H16O4 [M + H]+ C12H17O4+ TXWGYXAWALNJBI InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3 Acoramol COC1=CC(=C(C=C1C=CCO)OC)OC 1.851 70682800;54339416;70478787 COCONUT:(CNP0172195);SUPERNATURAL:(SN0362998);PUBCHEM:(70682800 54339416 70478787);LOTUS:(Q105267055 Q105267054);PUBMED:(null) 271581250 225.113 320 5.325 731123607983304681 731117642974107590 2427 +1 1 0.203 0.203 -381.177 1.000 0.999 67.117 C25H35NO12 [M + H]+ C25H36NO12+ XJOBZEIHMSEVFJ InChI=1S/C25H35NO12/c1-11(24(34)26-3)8-12(2)35-14-6-4-13(5-7-14)22-21(33)23(18(30)16(10-28)36-22)38-25-20(32)19(31)17(29)15(9-27)37-25/h4-8,15-23,25,27-33H,2,9-10H2,1,3H3,(H,26,34) (2E)-4-[4-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]-N,2-dimethylpenta-2,4-dienamide CC(=CC(=C)OC1=CC=C(C=C1)C2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)C(=O)NC -1.600 89835819 PUBCHEM:(89835819) 2 542.224 320 5.328 731123596037926717 731117643011856330 2428 +1 1 0.577 0.577 -210.473 1.000 1.000 170.703 C15H19NO6 [M + H]+ C15H20NO6+ GGHSWVWWERTCTE InChI=1S/C15H19NO6/c1-10(17)22-14-12(19-2)8-11(9-13(14)20-3)15(18)16-4-6-21-7-5-16/h8-9H,4-7H2,1-3H3 Morpholine, N-(4-acetoxy-3,5-dimethoxybenzoyl)- CC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCOCC2)OC 0.700 3047876 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3047876);DSSTox:(DTXSID50213325) 137506062338 310.129 320 5.329 731123644230480132 731117643049605070 2429 +1 1 0.130 0.130 -357.448 1.000 0.744 77.875 C20H25NO8 [M + H]+ C20H26NO8+ BAEKGMCDVYBVIL InChI=1S/C20H25NO8/c1-10-5-11(12-6-13(8-21-7-12)19(26)27-2)3-4-14(10)28-20-18(25)17(24)16(23)15(9-22)29-20/h3-8,15-20,22-26H,9H2,1-2H3 2-[4-[5-[Hydroxy(methoxy)methyl]pyridin-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CC1=C(C=CC(=C1)C2=CC(=CN=C2)C(O)OC)OC3C(C(C(C(O3)CO)O)O)O -0.200 163443034 PUBCHEM:(163443034) 2 408.166 320 5.332 731123602341965697 731117643087353810 2430 +1 1 0.091 0.091 -214.339 1.000 0.946 199.617 C19H33NO11 [M + H]+ C19H34NO11+ CUGLCHILWZWHBG InChI=1S/C19H33NO11/c1-5-26-15-14(29-18-16(15)30-19(3,4)31-18)9(23)7-27-17-11(20-8(2)22)13(25)12(24)10(6-21)28-17/h9-18,21,23-25H,5-7H2,1-4H3,(H,20,22) N-[2-(2-{6-ethoxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}-2-hydroxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid CCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C -2.300 16397531;3295747;25426031;25426032 COCONUT:(CNP0338829);SUPERNATURAL:(SN0055761);PUBCHEM:(16397531 3295747 25426031 25426032) 3145730 452.213 320 5.335 731123624349478992 731117643129296854 2431 +1 1 0.134 0.134 -86.923 1.000 0.500 70.236 C18H16O2 [M + H]+ C18H17O2+ AJQZGOGEACXDCE InChI=1S/C18H16O2/c1-9-5-15-11(3)14-8-18-16(6-10(2)20-18)12(4)13(14)7-17(15)19-9/h5-8H,1-4H3 2,4,7,9-Tetramethyl-[1]benzofuro[6,5-f][1]benzofuran CC1=CC2=C(C3=CC4=C(C=C(O4)C)C(=C3C=C2O1)C)C 5.200 122577932 PUBCHEM:(122577932) 2 265.123 320 5.337 731123608608255989 731117643200600026 2432 +1 1 0.636 0.815 -88.041 1.000 0.461 211.110 C22H36O12 [M + H3N + H]+ C22H40NO12+ URTXXFGOVQACIC InChI=1S/C22H36O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h10-11,13-18,20-21,23-29H,4-8H2,1-3H3 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 2,6,6-trimethylcyclohex-1-ene-1-carboxylate CC1=C(C(CCC1)(C)C)C(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.500 124905159;124905160;124905161;124905162;51694533;51694534;51694535;51694536;45783214;71552547 COCONUT:(CNP0177532);TeroMol:(TKC022172);SUPERNATURAL:(SN0378428);PUBCHEM:(124905159 124905160 124905161 124905162 51694533 51694534 51694535 51694536 45783214 71552547);LOTUS:(Q105278044);GNPS:(CCMSLIB00000849298 CCMSLIB00000852900);PUBMED:(null) 279973954 510.255 320 5.338 731123607639371728 731117643242543070 2434 +1 1 0.174 0.174 -238.200 1.000 0.988 46.905 C22H36O12 [M + Na]+ C22H36NaO12+ HRICDPKQYMFUNE InChI=1S/C22H36O12/c1-10(2)5-4-6-11(3)7-14(24)34-22-20(30)18(28)16(26)13(33-22)9-31-21-19(29)17(27)15(25)12(8-23)32-21/h5,7,12-13,15-23,25-30H,4,6,8-9H2,1-3H3 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 3,7-dimethylocta-2,6-dienoate CC(=CCCC(=CC(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C -0.900 162989993;162989994 COCONUT:(CNP0262955);TeroMol:(TKC019348 TKC184388);SUPERNATURAL:(SN0133316);PUBCHEM:(162989993 162989994);LOTUS:(Q105032673) 279969794 515.210 320 5.338 731123621044367417 731117643280291810 2435 +1 1 0.333 0.333 -124.810 1.000 0.500 129.787 C18H18O3 [M + H3N + H]+ C18H22NO3+ WGRIEPVIFFQACJ InChI=1S/C18H18O3/c1-13(14-4-8-16(20-2)9-5-14)12-18(19)15-6-10-17(21-3)11-7-15/h4-12H,1-3H3 1,3-bis(4-methoxyphenyl)but-2-en-1-one CC(=CC(=O)C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC 4.300 5337676;5378170;624792 COCONUT:(CNP0024582);PUBCHEM:(5337676 5378170 624792);DSSTox:(DTXSID70347691);PUBMED:(null) 137441050690 300.160 320 5.340 731123611447799838 731117643322234854 2436 +1 1 0.031 0.031 -600.262 0.997 0.986 33.028 C17H22N2O4S [M + H]+ C17H23N2O4S+ BTSCKGQWBLWPOU InChI=1S/C17H22N2O4S/c1-6-22-16(20)12-10(4)19-11(5)13(17(21)23-7-2)14(12)15-18-9(3)8-24-15/h8,14,19H,6-7H2,1-5H3 Diethyl 2,6-dimethyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydro-3,5-pyridinedicarboxylate CCOC(=O)C1=C(NC(=C(C1C2=NC(=CS2)C)C(=O)OCC)C)C 2.800 45051309 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(45051309) 67108866 351.138 320 5.341 731123625490329691 731117643359983594 2437 +1 1 0.644 0.644 -110.032 1.000 0.994 60.183 C14H15NO2 [M + H]+ C14H16NO2+ WEGNTRBTUOVZHJ InChI=1S/C14H15NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2 1-(3-phenylprop-2-enoyl)piperidin-4-one C1CN(CCC1=O)C(=O)C=CC2=CC=CC=C2 1.744 53440342;58017333 COCONUT:(CNP0279395);SUPERNATURAL:(SN0407939);PUBCHEM:(53440342 58017333);DSSTox:(DTXSID00702496);PUBMED:(null) 137442099266 230.118 320 5.341 731123626064949350 731117643397732334 2438 +1 1 0.193 0.193 -158.986 1.000 1.000 55.238 C19H28O10 [M + Na]+ C19H28NaO10+ ZRGXCWYRIBRSQA InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2 Paxgp C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O -2.200 14704521;124905186;124905187;124905188;124905189;52325692;52325693;52325694;52325695;163190517;101714791;102397351;162882757;162882758;162882759;162882760;162882761;156613273;164166109;131129 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0041274);SUPERNATURAL:(SN0478184);MESH:(131129);FooDB:(FDB021186);PUBCHEM:(14704521 124905186 124905187 124905188 124905189 52325692 52325693 52325694 52325695 163190517 101714791 102397351 162882757 162882758 162882759 162882760 162882761 156613273 164166109 131129);GNPS:(CCMSLIB00000854917 CCMSLIB00000850106);COCONUT:(CNP0148741);METACYC:(CPD-14735);PLANTCYC:(CPD-14735);CHEBI:(136550 167926);DSSTox:(DTXSID30156266);LOTUS:(Q105381980 Q105381978 Q105381979 Q105381972 Q83024312);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ZRGXCWYRIBRSQA-UHFFFAOYSA-N) 138297874558 439.158 321 5.344 731123621761593413 731117644475668466 2439 +1 1 0.028 0.028 -305.565 0.977 0.973 31.406 C18H23N3O5S [M + H]+ C18H24N3O5S+ UKWJEQAGOOYNNP InChI=1S/C18H23N3O5S/c1-21(2)18(24)14-6-3-13(4-7-14)5-8-16(22)19-11-17(23)20-15-9-10-27(25,26)12-15/h3-8,15H,9-12H2,1-2H3,(H,19,22)(H,20,23) 4-[(E)-3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide CN(C)C(=O)C1=CC=C(C=C1)C=CC(=O)NCC(=O)NC2CCS(=O)(=O)C2 0.000 110615288 PUBCHEM:(110615288) 2 394.144 321 5.344 731123735334957831 731117644513417206 2440 +1 1 0.085 0.085 -159.229 1.000 1.000 140.684 C19H28O10 [M + H]+ C19H29O10+ SMUMBCREXHTKFN InChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3 Hydrangeifolin I CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)O)O -1.238 14682781;162995015;162995016;162995017;162995018;162995019;10549806 COCONUT:(CNP0268352);HMDB:(HMDB0303057);SUPERNATURAL:(SN0349820);FooDB:(FDB007542);PUBCHEM:(14682781 162995015 162995016 162995017 162995018 162995019 10549806);LOTUS:(Q105256172 Q104401415);GNPS:(CCMSLIB00000855287 CCMSLIB00000850176);PUBMED:(null) 808456266 417.176 321 5.345 731123628573143162 731117644551165946 2441 +1 1 0.047 0.047 -562.010 1.000 1.000 92.539 C24H29F2N5O4 [M + Na]+ C24H29F2N5NaO4+ CIBCEUNPWMQAQP InChI=1S/C24H29F2N5O4/c1-29(2)10-4-9-27-23(34)21-15(13-32)19-12-30-18(5-3-6-20(30)33)22(21)31(19)24(35)28-17-11-14(25)7-8-16(17)26/h3,5-8,11,15,19,21-22,32H,4,9-10,12-13H2,1-2H3,(H,27,34)(H,28,35) (1R,9S,10S,11S)-12-N-(2,5-difluorophenyl)-11-N-[3-(dimethylamino)propyl]-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide CN(C)CCCNC(=O)C1C(C2CN3C(=O)C=CC=C3C1N2C(=O)NC4=C(C=CC(=C4)F)F)CO 0.200 54660651;54660652 CHEBI:(101481 98314);PUBCHEM:(54660651 54660652) 34 512.207 321 5.347 731123647783055659 731117644601497598 2442 +1 1 0.613 0.808 -31.994 1.000 1.000 121.887 C27H30O14 [M + Na]+ C27H30NaO14+ SLVXPCHHHTVCHF InChI=1S/C27H30O14/c28-7-12-17(31)21(35)23(37)26(40-12)15-19(33)14-10(30)6-11(9-4-2-1-3-5-9)39-25(14)16(20(15)34)27-24(38)22(36)18(32)13(8-29)41-27/h1-6,12-13,17-18,21-24,26-29,31-38H,7-8H2 5,7-dihydroxy-2-phenyl-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O -1.900 102275667;162996009;162996010;162996011;162996012;162996013;44715503 COCONUT:(CNP0269376);SUPERNATURAL:(SN0349091);PUBCHEM:(102275667 162996009 162996010 162996011 162996012 162996013 44715503);LOTUS:(Q105255677);GNPS:(CCMSLIB00000847988 CCMSLIB00000845762) 271585282 601.154 321 5.348 731123629789491365 731117644643440642 2443 +1 1 0.126 0.126 -524.731 1.000 1.000 165.655 C35H42N4O11 [M + H]+ C35H43N4O11+ CIHMRTUVUYQJKG InChI=1S/C35H42N4O11/c1-5-6-17-27-29(33(43)46-4)39-31(50-27)28(22(2)3)38-30(41)26(37-35(45)49-20-24-15-11-8-12-16-24)21-47-32(42)25(18-40)36-34(44)48-19-23-13-9-7-10-14-23/h5,7-16,22,25-26,28,40H,1,6,17-21H2,2-4H3,(H,36,44)(H,37,45)(H,38,41) methyl 5-but-3-enyl-2-[(1S)-1-[[(2S)-3-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate CC(C)C(C1=NC(=C(O1)CCC=C)C(=O)OC)NC(=O)C(COC(=O)C(CO)NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 4.200 6612928 PUBCHEM:(6612928) 2 695.293 321 5.348 731123775252149360 731117644697966598 2444 +1 1 0.646 0.796 -29.513 1.000 1.000 199.453 C27H30O14 [M + H]+ C27H31O14+ SLVXPCHHHTVCHF InChI=1S/C27H30O14/c28-7-12-17(31)21(35)23(37)26(40-12)15-19(33)14-10(30)6-11(9-4-2-1-3-5-9)39-25(14)16(20(15)34)27-24(38)22(36)18(32)13(8-29)41-27/h1-6,12-13,17-18,21-24,26-29,31-38H,7-8H2 5,7-dihydroxy-2-phenyl-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O -1.900 102275667;162996009;162996010;162996011;162996012;162996013;44715503 COCONUT:(CNP0269376);SUPERNATURAL:(SN0349091);PUBCHEM:(102275667 162996009 162996010 162996011 162996012 162996013 44715503);LOTUS:(Q105255677);GNPS:(CCMSLIB00000847988 CCMSLIB00000845762) 271585282 579.172 321 5.350 731123754712642470 731117644739909642 2445 +1 1 0.050 0.050 -724.037 1.000 0.999 111.525 C34H38N4O10 [M + H]+ C34H39N4O10+ QTMLNZJITQRRPZ InChI=1S/C34H38N4O10/c1-18-10-25(40)21-11-20-12-28(33(2,3)47-30(20)29(31(21)46-18)38-13-19-4-7-36-23(19)14-38)48-45-16-27(42)34(44,32(43)26(41)15-39)17-37-9-6-22-24(37)5-8-35-22/h4-11,13,24,26-28,32,39,41-44H,12,14-17H2,1-3H3 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(CN4C=CC5=NC=CC54)(C(C(CO)O)O)O)O)N6CC7=NC=CC7=C6 -0.500 163160400;163160401;163160402;163160403 COCONUT:(CNP0464299);PUBCHEM:(163160400 163160401 163160402 163160403) 2097154 663.267 321 5.350 731123692028768789 731117644781852686 2446 +1 1 0.333 0.445 -53.508 1.000 0.999 152.535 C24H38O11 [M + H]+ C24H39O11+ DQQUPMXQGJRNAW InChI=1S/C24H38O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-7,13,15-22,25,27-31H,8-11H2,1-4H3 4-(3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}but-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-one CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C -1.700 155549551;101924224;101993229;162915440;162915441;131752900 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0184595);HMDB:(HMDB0040672);TeroMol:(TKC025171);CHEBI:(168496);SUPERNATURAL:(SN0072842);FooDB:(FDB020469);PUBCHEM:(155549551 101924224 101993229 162915440 162915441 131752900);DSSTox:(DTXSID401118939);LOTUS:(Q104987085 Q104987084);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138306125930 503.249 321 5.350 731123760450450376 731117644819601426 2447 +1 1 0.017 0.017 -556.339 0.321 0.173 43.665 C19H24N2O6S [M + H]+ C19H25N2O6S+ NPWNPFHGYNOBOO InChI=1S/C19H24N2O6S/c1-3-4-13-27-16-5-7-17(8-6-16)28(25,26)14-19(18(23)20-24)9-11-21(12-10-19)15(2)22/h5-8,24H,9-14H2,1-2H3,(H,20,23) beta-Sulfone piperidine hydroxamate, 2b CC#CCOC1=CC=C(C=C1)S(=O)(=O)CC2(CCN(CC2)C(=O)C)C(=O)NO 0.400 9801569 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(9801569);PUBMED:(null) 16777282 409.144 321 5.353 731123779282875549 731117644861544470 2448 +1 1 0.039 0.039 -130.863 1.000 1.000 156.507 C11H10O4 [M + H]+ C11H11O4+ LSZKRNUEKNCZIE InChI=1S/C11H10O4/c1-8(12)15-10-4-2-3-9(7-10)5-6-11(13)14/h2-7H,1H3,(H,13,14) 3-(3-Acetyloxyphenyl)prop-2-enoic acid CC(=O)OC1=CC=CC(=C1)C=CC(=O)O 1.734 86308358;5373913;92224853;140679 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(86308358 5373913 92224853 140679) 67108866 207.066 321 5.355 731123626660540527 731117644899293210 2449 +1 2 0.037 0.037 -755.088 0.012 0.012 42.082 C31H35N3O8 [M + Na]+ C31H35N3NaO8+ VAUDDVGMUVSUSW InChI=1S/C31H35N3O8/c1-18-11-25(36)30(40)31(42-18)22(20-8-9-24(35)26(13-20)41-2)14-27(37)32-10-4-7-28(38)33-15-19-12-21(17-33)23-5-3-6-29(39)34(23)16-19/h3,5-6,8-9,11,13,19,21-22,35,40H,4,7,10,12,14-17H2,1-2H3,(H,32,37) 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-N-(4-oxo-4-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}butyl)propanamide CC1=CC(=O)C(=C(O1)C(CC(=O)NCCCC(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3)C5=CC(=C(C=C5)O)OC)O 1.100 127253026;163092921;129604207;129604208 COCONUT:(CNP0413161);SUPERNATURAL:(SN0385310);PUBCHEM:(127253026 163092921 129604207 129604208) 3145730 600.230 322 5.367 731123633929269447 731117644937041950 2450 +1 1 0.038 0.038 -664.537 0.941 0.632 99.250 C32H45N3O10 [M + K]+ C32H45KN3O10+ VYEAAAIUPVSYGH InChI=1S/C32H45N3O10/c1-19(32(2,3)4)33-31(38)45-18-22-17-34(29(36)20-13-23(39-5)27(43-9)24(14-20)40-6)11-12-35(22)30(37)21-15-25(41-7)28(44-10)26(16-21)42-8/h13-16,19,22H,11-12,17-18H2,1-10H3,(H,33,38) Carbamic acid, (1,2,2-trimethylpropyl)-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester CC(C(C)(C)C)NC(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC 4.100 3075908 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3075908);DSSTox:(DTXSID90926346);PUBMED:(null) 137506062402 670.271 322 5.369 731123671300518283 731117644978984994 2451 +1 1 0.529 0.548 -54.098 1.000 1.000 250.957 C25H40O12 [M + H]+ C25H41O12+ WDNYAORDIIYQKT InChI=1S/C25H40O12/c1-11-7-13(27)8-25(3,4)14(11)6-5-12(2)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h5-7,12,14-24,26,28-33H,8-10H2,1-4H3 Macarangioside E CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C -2.100 102481733 TeroMol:(TKC025181 TKC025178);SUPERNATURAL:(SN0407411);PUBCHEM:(102481733);LOTUS:(Q105302561) 277872642 533.260 322 5.371 731123633149128891 731117645054482474 2453 +1 1 0.131 0.131 -350.877 1.000 0.500 82.343 C15H19NO4 [M + H]+ C15H20NO4+ QERYIRKWVQKWFT InChI=1S/C15H19NO4/c1-19-14-9-12(10-17)5-6-13(14)20-11-15(18)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8,11H2,1H3 3-methoxy-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzaldehyde COC1=C(C=CC(=C1)C=O)OCC(=O)N2CCCCC2 1.700 689832 COCONUT:(CNP0009768);SUPERNATURAL:(SN0303388);PUBCHEM:(689832) 3145730 278.139 322 5.373 731123672902742422 731117645092231214 2454 +1 1 0.969 0.982 -54.111 1.000 0.333 57.192 C15H17NO3 [M + H]+ C15H18NO3+ BLPUOQGPBJPXRL InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2 Ilepcimide C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.826 21580212;641115;54930 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0127219);HMDB:(HMDB0248485);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(54930 641115);CHEBI:(177671);SUPERNATURAL:(SN0028911);MESH:(54930 641115);PUBCHEM:(21580212 641115 54930);DSSTox:(DTXSID60865096);LOTUS:(Q104938087 Q23823893 Q5997605);PUBMED:(null) 137798615150 260.128 322 5.374 731123629193900175 731117645134174258 2455 +1 1 0.519 0.519 -78.093 1.000 0.995 85.707 C21H36O11 [M + H]+ C21H37O11+ UZALKJRPASPETQ InChI=1S/C21H36O11/c1-12(6-7-22)4-3-5-13(2)8-29-19-17(26)16(25)15(24)14(32-19)9-30-20-18(27)21(28,10-23)11-31-20/h5-6,14-20,22-28H,3-4,7-11H2,1-2H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl)oxy]oxane-3,4,5-triol CC(=CCO)CCC=C(C)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O -1.700 162917014;162917015 COCONUT:(CNP0186336);TeroMol:(TKC019266);SUPERNATURAL:(SN0383943);PUBCHEM:(162917014 162917015) 11534338 465.234 322 5.374 731123786702599384 731117645167728694 2456 +1 1 0.689 0.796 -49.697 1.000 1.000 226.180 C19H30O7 [M + H]+ C19H31O7+ SZOPSAFLRCYJCX InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3 (6R,9S)-3-Oxo-Alpha-Ionol Beta-D-Glucoside CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C 0.000 154791031;21630888;101449893;38346679;38346683;9820702;163014446;163014440;163014441;163014442;163014443;163014444;163014445;101641608;101641609;44715458;131752058;73815024 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0289995);HMDB:(HMDB0036822);TeroMol:(TKC106672 TKC025174 TKC106673);CHEBI:(141407 169794);SUPERNATURAL:(SN0359544);FooDB:(FDB015770);PUBCHEM:(154791031 21630888 101449893 38346679 38346683 9820702 163014446 163014440 163014441 163014442 163014443 163014444 163014445 101641608 101641609 44715458 131752058 73815024);LOTUS:(Q105264300 Q105264304 Q105264301 Q105264303 Q105264302);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SZOPSAFLRCYJCX-UHFFFAOYSA-N) 867172474 371.207 322 5.375 731123641156055278 731117645209671738 2457 +1 1 0.579 0.579 -127.488 1.000 0.999 68.605 C13H13NO2 [M + H]+ C13H14NO2+ DBBYYRWVNDQECM InChI=1S/C13H13NO2/c15-13(14-16)11-7-2-1-4-8-12-9-5-3-6-10-12/h1-11,16H,(H,14,15) C1=CC=C(C=C1)C=CC=CC=CC(=O)NO 2.400 10220017;71362968 PUBCHEMANNOTATIONBIO:(null);CHEBI:(156510);MESH:(10220017);PUBCHEM:(10220017 71362968);DSSTox:(DTXSID2040997);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137489285222 216.102 323 5.376 731123790531998958 731117645247420478 2458 +1 1 0.033 0.033 -328.926 0.997 0.993 27.042 C16H20N2O4S [M + H]+ C16H21N2O4S+ CFDMZCCLTSBKDI InChI=1S/C16H20N2O4S/c1-2-9-17-16(19)8-5-14-3-6-15(7-4-14)23(20,21)18-10-12-22-13-11-18/h2-8H,1,9-13H2,(H,17,19) (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-prop-2-enylprop-2-enamide C=CCNC(=O)C=CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2 1.000 7987844 PUBCHEM:(7987844) 2 337.122 323 5.376 731123630749986992 731117645285169218 2459 +1 1 0.078 0.078 -102.519 1.000 1.000 235.709 C13H20O2 [M + H]+ C13H21O2+ FPHKZXINTNYLBB InChI=1S/C13H20O2/c1-10(2)13(8-6-12(4)15)7-5-11(3)9-14/h5-6,8-10,13H,7H2,1-4H3 2-methyl-8-oxo-5-(propan-2-yl)nona-2,6-dienal CC(C)C(CC=C(C)C=O)C=CC(=O)C 2.400 14565820;163066774;163066775 COCONUT:(CNP0358295);TeroMol:(TKC009990);SUPERNATURAL:(SN0091856);PUBCHEM:(14565820 163066774 163066775) 11534338 209.154 323 5.376 731123634151567570 731117645322917958 2460 +1 2 0.326 0.326 -335.227 0.014 0.196 108.796 C20H29FN4O3 [M + Na]+ C20H29FN4NaO3+ ZGZRZUAGZUCLQI InChI=1S/C20H29FN4O3/c1-12(2)17(22)20(28)25-10-8-14(9-11-25)19(27)23-13(3)18(26)24-16-6-4-15(21)5-7-16/h4-7,12-14,17H,8-11,22H2,1-3H3,(H,23,27)(H,24,26) 2-{[1-(2-amino-3-methylbutanoyl)piperidin-4-yl]formamido}-N-(4-fluorophenyl)propanamide CC(C)C(C(=O)N1CCC(CC1)C(=O)NC(C)C(=O)NC2=CC=C(C=C2)F)N 1.400 4833652;7093079;7093080 COCONUT:(CNP0387925);SUPERNATURAL:(SN0470132);PUBCHEM:(4833652 7093079 7093080) 3145730 415.211 323 5.377 731123654410056002 731117645364861002 2461 +1 1 0.216 0.216 -128.597 1.000 0.984 64.254 C18H16O5 [M + H]+ C18H17O5+ VNJIXIJBFWSXDA InChI=1S/C18H16O5/c1-21-13-4-5-14(16(20)11-13)15(19)6-2-12-3-7-17-18(10-12)23-9-8-22-17/h2-7,10-11,20H,8-9H2,1H3 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one COC1=CC(=C(C=C1)C(=O)C=CC2=CC3=C(C=C2)OCCO3)O 3.600 5378786;628474 COCONUT:(CNP0265965);SUPERNATURAL:(SN0394947);PUBCHEM:(5378786 628474) 3145730 313.108 323 5.379 731123660688929112 731117645402609742 2462 +1 6 0.050 0.050 -280.984 0.039 0.243 36.574 C12H16Cl2N2O3 [M + K]+ C12H16Cl2KN2O3+ QGOXVHQMPBWYEX InChI=1S/C12H16Cl2N2O3/c13-9-2-1-3-10(14)12(9)15-11(19)8-16(4-6-17)5-7-18/h1-3,17-18H,4-8H2,(H,15,19) Acetanilide, 2-bis(2-(hydroxyethyl)amino)-2',6'-dichloro- C1=CC(=C(C(=C1)Cl)NC(=O)CN(CCO)CCO)Cl 1.420 49945 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(49945);DSSTox:(DTXSID20217936) 137506062338 345.017 323 5.380 731123640594018532 731117645440358482 2463 +1 1 -Infinity -Infinity -440.428 1.000 1.000 69.808 C24H23F6N3O8 [M + K]+ C24H23F6KN3O8+ PQRQMEXKGJCOEU InChI=1S/C24H23F6N3O8/c1-11(34)31-17-19(41-22(38)33-15-8-4-13(5-9-15)24(28,29)30)18(35)16(40-20(17)36)10-39-21(37)32-14-6-2-12(3-7-14)23(25,26)27/h2-9,16-20,35-36H,10H2,1H3,(H,31,34)(H,32,37)(H,33,38) 2-(Acetylamino)-3-O,6-O-bis[4-(trifluoromethyl)phenylcarbamoyl]-2-deoxy-beta-D-glucopyranose CC(=O)NC1C(C(C(OC1O)COC(=O)NC2=CC=C(C=C2)C(F)(F)F)O)OC(=O)NC3=CC=C(C=C3)C(F)(F)F 2.500 101085526 PUBCHEM:(101085526) 2 634.100 323 5.383 731123955754022814 731117645478107222 2464 +1 2 0.016 0.016 -286.033 0.025 0.078 39.450 C24H23N5O6 [M + H]+ C24H24N5O6+ KDMHZEQZCHNRKO InChI=1S/C24H23N5O6/c1-13-9-14(2)11-16(10-13)25-24(30)23-15(3)22-19(5-4-6-21(22)35-23)27-26-18-8-7-17(28(31)32)12-20(18)29(33)34/h7-12,26H,4-6H2,1-3H3,(H,25,30) (4E)-N-(3,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide CC1=CC(=CC(=C1)NC(=O)C2=C(C3=C(O2)CCCC3=NNC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])C)C 5.700 19159276 PUBCHEM:(19159276) 2 478.172 323 5.384 731123697892405816 731117645515855962 2465 +1 2 0.707 0.707 -144.155 0.121 0.457 131.614 C13H14N2O4 [M - H2O + H]+ C13H13N2O3+ AXODZSVCAYFNDN InChI=1S/C13H14N2O4/c16-7-12(17)15-11(13(18)19)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14,16H,5,7H2,(H,15,17)(H,18,19) 2-[(2-hydroxyacetyl)amino]-3-(1H-indol-3-yl)propanoic acid C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CO 0.584 22393121;67241157 PUBCHEM:(22393121 67241157) 2 245.092 323 5.385 731123664895816047 731117645595547746 2467 +1 1 0.961 0.961 -63.468 1.000 1.000 81.410 C14H14N2O5 [M + Na]+ C14H14N2NaO5+ OVEAWSPZRGBTSS InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) N(2)-Malonyl-D-Tryptophan C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O 0.689 5199636;15160194;25201975;440003 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0292306);HMDB:(HMDB0039500);METACYC:(N2-MALONYL-D-TRYPTOPHAN);CHEBI:(57549 15874 142268);SUPERNATURAL:(SN0276075);KEGG:(C03414);FooDB:(FDB019107);PUBCHEM:(5199636 15160194 25201975 440003);DSSTox:(DTXSID00331462 DTXSID20569326);LOTUS:(Q105200681 Q82456451);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(OVEAWSPZRGBTSS-UHFFFAOYSA-N) 138297739578 313.080 323 5.385 731123701637919310 731117645553604702 2466 +1 1 0.039 0.039 -247.889 1.000 1.000 92.233 C12H14N2O5S2 [M + Na]+ C12H14N2NaO5S2+ DMBQAWFAYIHLSZ InChI=1S/C12H14N2O5S2/c15-11-9-3-1-2-4-10(9)12(16)14(11)7-5-13-6-8-20-21(17,18)19/h1-4,13H,5-8H2,(H,17,18,19) 2-(2-Phthalimidoethylamino)ethanethiol, hydrogen sulfate (ester), hydrate C1=CC=C2C(=C1)C(=O)N(C2=O)CCNCCSS(=O)(=O)O -0.232 208215 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(208215);DSSTox:(DTXSID00953724) 137506062338 353.025 323 5.385 731127127532868694 731117645633296486 2468 +1 1 0.292 0.292 -196.223 1.000 0.998 38.283 C14H14N2O5 [M + K]+ C14H14KN2O5+ DDGOVLVFMHXHFH InChI=1S/C14H14N2O5/c1-8(17)16-12-7-11(15)9(2-4-13(18)19)6-10(12)3-5-14(20)21/h2-7H,15H2,1H3,(H,16,17)(H,18,19)(H,20,21) CC(=O)NC1=C(C=C(C(=C1)N)C=CC(=O)O)C=CC(=O)O 0.300 7053407;5704911;2749561 COCONUT:(CNP0442417);SUPERNATURAL:(SN0062708);PUBCHEM:(7053407 5704911 2749561) 3145730 329.054 323 5.385 731123661586510179 731117645708793966 2470 +1 1 0.144 0.144 -264.853 1.000 1.000 95.696 C14H14N2O6 [M + H]+ C14H15N2O6+ SDOOMIWSQMGJCL InChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22) N-(2-Oxindole-3-Acetyl)-L-Aspartic Acid C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)NC(CC(=O)O)C(=O)O -0.800 25203582;25203583;90659281;11415512;10542746 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0239013);METACYC:(2-OXINDOLE-3-ACETYL-ASP);PLANTCYC:(2-OXINDOLE-3-ACETYL-ASP);CHEBI:(136722 188745);SUPERNATURAL:(SN0342595);PUBCHEM:(25203582 25203583 90659281 11415512 10542746);PUBCHEMANNOTATIONDRUG:(null) 53610530 307.093 323 5.385 731123673666105766 731117645671045226 2469 +1 1 0.734 0.734 -286.228 1.000 1.000 82.004 C16H21N3O5 [M + H]+ C16H22N3O5+ CUWPDIXXSNSPSA InChI=1S/C16H21N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,15,18,21-22H,5-7,17H2,(H,19,20)(H,23,24) [(2R)-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,1-dihydroxy-5-oxopentan-2-yl]azanium C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CCC(C(O)O)N -0.213 145653871;145653872 PUBCHEM:(145653871 145653872) 2 336.156 323 5.385 731123765915628566 731117645746542706 2471 +1 1 0.960 0.960 -65.109 1.000 0.947 172.328 C14H14N2O5 [M - H2O + H]+ C14H13N2O4+ OVEAWSPZRGBTSS InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) N(2)-Malonyl-D-Tryptophan C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O 0.689 5199636;15160194;25201975;440003 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0292306);HMDB:(HMDB0039500);METACYC:(N2-MALONYL-D-TRYPTOPHAN);CHEBI:(57549 15874 142268);SUPERNATURAL:(SN0276075);KEGG:(C03414);FooDB:(FDB019107);PUBCHEM:(5199636 15160194 25201975 440003);DSSTox:(DTXSID00331462 DTXSID20569326);LOTUS:(Q105200681 Q82456451);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(OVEAWSPZRGBTSS-UHFFFAOYSA-N) 138297739578 273.087 323 5.385 731123642527592697 731117645826234490 2473 +1 1 0.953 0.953 -52.967 1.000 1.000 143.005 C14H14N2O5 [M + H]+ C14H15N2O5+ OVEAWSPZRGBTSS InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) N(2)-Malonyl-D-Tryptophan C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O 0.689 5199636;15160194;25201975;440003 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0292306);HMDB:(HMDB0039500);METACYC:(N2-MALONYL-D-TRYPTOPHAN);CHEBI:(57549 15874 142268);SUPERNATURAL:(SN0276075);KEGG:(C03414);FooDB:(FDB019107);PUBCHEM:(5199636 15160194 25201975 440003);DSSTox:(DTXSID00331462 DTXSID20569326);LOTUS:(Q105200681 Q82456451);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(OVEAWSPZRGBTSS-UHFFFAOYSA-N) 138297739578 291.098 323 5.387 731123703324029529 731117645868177534 2474 +1 3 0.434 0.434 -102.130 0.082 0.333 94.959 C13H10N2O2 [M + H]+ C13H11N2O2+ IKXVCSKDYINBFT InChI=1S/C13H10N2O2/c1-7(16)12-13-9(6-11(17)15-12)8-4-2-3-5-10(8)14-13/h2-6,14H,1H3,(H,15,17) Sphecoline G CC(=O)C1=C2C(=CC(=O)N1)C3=CC=CC=C3N2 0.600 72949952 SUPERNATURAL:(SN0148368);PUBCHEM:(72949952);LOTUS:(Q105115007) 269484034 227.082 323 5.387 731123646189220111 731117645905926274 2475 +1 1 -Infinity -Infinity -477.749 1.000 1.000 78.935 C15H13Cl2NO7 [M + H]+ C15H14Cl2NO7+ ZVVOIJDMHFKDIM InChI=1S/C15H13Cl2NO7/c16-6-4-7(17)12(8-5(6)2-1-3-18-8)24-15-11(21)9(19)10(20)13(25-15)14(22)23/h1-4,9-11,13,15,19-21H,(H,22,23) (2S,3S,4S,5R)-6-((5,7-Dichloroquinolin-8-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid C1=CC2=C(C(=C(C=C2Cl)Cl)OC3C(C(C(C(O3)C(=O)O)O)O)O)N=C1 1.500 155887104;121230904;122360860 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(155887104 121230904 122360860) 67108866 390.015 323 5.389 731123717580468890 731117645947869318 2476 +1 1 0.050 0.050 -182.647 1.000 1.000 275.333 C22H34O11 [M + H]+ C22H35O11+ NDXNDFZNVKUPCJ InChI=1S/C22H34O11/c1-4-11(2)6-5-7-12(3)10-30-21-19(29)17(27)20(14(9-24)32-21)33-22-18(28)16(26)15(25)13(8-23)31-22/h4-7,13-29H,1-2,8-10H2,3H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyl-6-methylideneocta-2,4,7-trienoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CC=CC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.600 60138497;90917949 PUBCHEM:(60138497 90917949) 2 475.218 323 5.390 731123667265597824 731117645985618058 2477 +1 1 0.111 0.111 -189.142 1.000 0.325 145.003 C20H22O4 [M + H]+ C20H23O4+ SEJZCZHZNVUJKW InChI=1S/C20H22O4/c1-5-7-15-9-11-17(19(13-15)21-3)23-24-18-12-10-16(8-6-2)14-20(18)22-4/h5-6,9-14H,1-2,7-8H2,3-4H3 2-methoxy-1-{[2-methoxy-4-(prop-2-en-1-yl)phenyl]peroxy}-4-(prop-2-en-1-yl)benzene COC1=C(C=CC(=C1)CC=C)OOC2=C(C=C(C=C2)CC=C)OC 5.800 87656359 COCONUT:(CNP0183603);SUPERNATURAL:(SN0343220);PUBCHEM:(87656359);LOTUS:(Q105251231) 271581186 327.160 324 5.393 731123706083881572 731117646027561102 2478 +1 1 0.731 0.739 -56.941 1.000 0.500 68.875 C20H24O5 [M + H]+ C20H25O5+ ROGUIJKVZZROIQ InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3 4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol COC1=C(C=CC(=C1)CC2COCC2CC3=CC(=C(C=C3)O)OC)O 3.500 9906140;9974771;10043119;182210 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0287210);HMDB:(HMDB0303508);SUPERNATURAL:(SN0330794);MESH:(182210);FooDB:(FDB015354);PUBCHEM:(9906140 9974771 10043119 182210);DSSTox:(DTXSID20956217);LOTUS:(Q105242207 Q105242209 Q4634070 Q105242208);PUBMED:(null) 138264182862 345.170 324 5.394 731123712673133195 731117646065309842 2479 +1 1 0.114 0.114 -228.748 1.000 0.454 100.389 C21H37NO11 [M + H]+ C21H38NO11+ OMVIZJCSENUEIE InChI=1S/C21H37NO11/c1-2-14(25)22-6-4-8-30-18-11-5-3-7-29-19-12(9-23)32-21(16(27)15(19)26)33-20(17(18)28)13(10-24)31-11/h11-13,15-21,23-24,26-28H,2-10H2,1H3,(H,22,25) N-[3-[[(3R,5R,6S,13R,14R,15R,16R,17R)-14,16,17-trihydroxy-5,13-bis(hydroxymethyl)-2,4,7,12-tetraoxatricyclo[9.2.2.23,6]heptadecan-15-yl]oxy]propyl]propanamide CCC(=O)NCCCOC1C2CCCOC3C(OC(C(C3O)O)OC(C1O)C(O2)CO)CO -3.000 145748658 PUBCHEM:(145748658) 2 480.244 324 5.394 731123679550714320 731117646103058582 2480 +1 1 0.001 0.001 -497.498 0.991 0.794 78.438 C26H39NO11 [M + H]+ C26H40NO11+ QHQRQCBDDJYIMB InChI=1S/C26H39NO11/c1-14(2)17(7)34-24(31)36-20-11-10-19(12-21(20)37-25(32)35-18(8)15(3)4)13-26(22(28)29,27-16(5)6)38-23(30)33-9/h10-12,14-18,27H,13H2,1-9H3,(H,28,29) (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-methoxycarbonyloxy-2-(propan-2-ylamino)propanoic acid CC(C)C(C)OC(=O)OC1=C(C=C(C=C1)CC(C(=O)O)(NC(C)C)OC(=O)OC)OC(=O)OC(C)C(C)C 4.000 66943721 PUBCHEM:(66943721) 2 542.260 324 5.395 731123685510820315 731117646140807322 2481 +1 1 0.022 0.022 -335.939 1.000 1.000 41.934 C22H35NO13 [M + H]+ C22H36NO13+ WWFSBKSSFRMNQO InChI=1S/C22H35NO13/c1-13(24)23-19-21(35-16(4)27)20(34-15(3)26)17(12-33-14(2)25)36-22(19)32-11-10-31-9-8-30-7-6-18(28)29-5/h17,19-22H,6-12H2,1-5H3,(H,23,24) methyl 3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoate CC(=O)NC1C(C(C(OC1OCCOCCOCCC(=O)OC)COC(=O)C)OC(=O)C)OC(=O)C -1.400 166544572 PUBCHEM:(166544572) 2 522.219 324 5.395 731123686681031154 731117646178556062 2482 +1 7 0.064 0.064 -334.621 0.015 0.022 8.312 C23H15N5O7 [M + K]+ C23H15KN5O7+ FOHKRYRQVRSJDU InChI=1S/C23H15N5O7/c1-14-25-21-5-3-2-4-20(21)22(29)26(14)24-13-15-6-8-19(9-7-15)35-23(30)16-10-17(27(31)32)12-18(11-16)28(33)34/h2-13H,1H3 [4-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,5-dinitrobenzoate CC1=NC2=CC=CC=C2C(=O)N1N=CC3=CC=C(C=C3)OC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-] 3.600 9533086;9776683;23350850 PUBCHEM:(9533086 9776683 23350850) 2 512.062 324 5.398 731123728850563813 731117646216304802 2483 +1 2 0.157 0.157 -308.242 0.219 0.495 30.028 C20H26O12 [M + H3N + H]+ C20H30NO12+ QSTWATBAAMDBSL InChI=1S/C20H26O12/c1-7-2-3-10(12-8(7)4-28-18(12)27)31-20-17(26)15(24)14(23)11(32-20)6-30-19-16(25)13(22)9(21)5-29-19/h2-3,9,11,13-17,19-26H,4-6H2,1H3 4-methyl-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1,3-dihydro-2-benzofuran-1-one CC1=C2COC(=O)C2=C(C=C1)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O -2.500 22297293;162979832;636643 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0251882);HMDB:(HMDB0041336);SUPERNATURAL:(SN0314246);FooDB:(FDB021259);PUBCHEM:(22297293 162979832 636643);DSSTox:(DTXSID001128964);LOTUS:(Q105227357);PUBCHEMANNOTATIONDRUG:(null) 138297737226 476.177 324 5.399 731123675163472317 731117646333745326 2486 +1 1 0.100 0.400 -173.248 1.000 0.500 223.495 C20H22O10 [M + H]+ C20H23O10+ VYRJQVWKLFWZBD InChI=1S/C20H22O10/c21-8-14-16(24)17(25)18(26)20(30-14)29-13-7-2-1-4-10(13)9-28-19(27)15-11(22)5-3-6-12(15)23/h1-7,14,16-18,20-26H,8-9H2 (2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2,6-dihydroxybenzoate C1=CC=C(C(=C1)COC(=O)C2=C(C=CC=C2O)O)OC3C(C(C(C(O3)CO)O)O)O 0.275 162883213;162883214 COCONUT:(CNP0149242);SUPERNATURAL:(SN0403651);PUBCHEM:(162883213 162883214);LOTUS:(Q105299277) 271581186 423.129 324 5.399 731123750077936488 731117646295996586 2485 +1 1 0.099 0.099 -565.143 0.998 0.975 68.049 C31H41NO11 [M + H]+ C31H42NO11+ MOHYERMMHWPATD InChI=1S/C31H41NO11/c1-18-29(26(36)28(38)30(40-18)41-21-12-9-20(10-13-21)15-16-32(2)3)43-31-27(37)25(35)24(34)22(42-31)17-39-23(33)14-11-19-7-5-4-6-8-19/h4-14,18,22,24-31,34-38H,15-17H2,1-3H3 {6-[(6-{4-[2-(dimethylamino)ethyl]phenoxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoate CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCN(C)C)O)O)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=CC=C4)O)O)O 1.100 162818490;162818491;162818492 COCONUT:(CNP0076910);SUPERNATURAL:(SN0230982);PUBCHEM:(162818490 162818491 162818492) 3145730 604.277 324 5.399 731123754687476636 731117646375688370 2487 +1 2 0.041 0.041 -421.715 0.025 0.017 37.806 C26H28F3N3O4 [M + H]+ C26H29F3N3O4+ PDJRESRVOJVCTM InChI=1S/C26H28F3N3O4/c1-17(33)30-12-10-19(11-13-30)31-16-21-14-23(31)25(34)32(22-4-2-3-5-24(22)35-21)15-18-6-8-20(9-7-18)36-26(27,28)29/h2-9,19,21,23H,10-16H2,1H3 12-(1-acetylpiperidin-4-yl)-9-{[4-(trifluoromethoxy)phenyl]methyl}-2-oxa-9,12-diazatricyclo[9.2.1.0³,⁸]tetradeca-3,5,7-trien-10-one CC(=O)N1CCC(CC1)N2CC3CC2C(=O)N(C4=CC=CC=C4O3)CC5=CC=C(C=C5)OC(F)(F)F 4.100 75410375;162808160 COCONUT:(CNP0048910);SUPERNATURAL:(SN0282405);PUBCHEM:(75410375 162808160);PUBMED 3145794 504.208 324 5.400 731123690732728831 731117646413437110 2488 +1 1 0.079 0.106 -215.038 0.999 0.522 41.389 C20H26O12 [M + Na]+ C20H26NaO12+ MDPAUNPAOMMJNB InChI=1S/C20H26O12/c1-28-12-6-9(2-4-10(12)21)3-5-14(23)29-8-13-15(24)16(25)20(31-13)32-18-11(22)7-30-19(27)17(18)26/h2-6,11,13,15-22,24-27H,7-8H2,1H3 COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(O2)OC3C(COC(C3O)O)O)O)O)O -1.800 163147559;129723051 COCONUT:(CNP0456329);SUPERNATURAL:(SN0222737);PUBCHEM:(163147559 129723051) 3145730 481.132 324 5.401 731123686462927334 731117646451185850 2489 +1 1 0.250 0.444 -94.771 1.000 1.000 60.991 C24H22O13 [M + Na]+ C24H22NaO13+ FRAUJUKWSKMNJY InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28) Malonylgenistin C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O 0.600 9849482;15934089;15934091;162851226;25245763;89004774;89014855;122663052;90658001;71777444;131750882;121458911;59576009;44257280 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029529);BloodExposome:(15934091);LIPIDMAPS:(LMPK12050173);SUPERNATURAL:(SN0093244);MESH:(15934091);FooDB:(FDB000670);PUBCHEM:(9849482 15934089 15934091 162851226 25245763 89004774 89014855 122663052 90658001 71777444 131750882 121458911 59576009 44257280);GNPS:(CCMSLIB00003137215 CCMSLIB00000845477);COCONUT:(CNP0113508);NORMAN:(NS00094571);METACYC:(CPD-3422);PLANTCYC:(CPD-3422);CHEBI:(80372);KEGG:(C16192);DSSTox:(DTXSID201316854);LOTUS:(Q105000051 Q104392649 Q104389696 Q105000058 Q27149379);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FRAUJUKWSKMNJY-UHFFFAOYSA-N) 140449814910 541.096 324 5.403 731123690804032010 731117646488934590 2490 +1 1 0.156 0.156 -262.161 1.000 1.000 67.793 C17H19NO5 [M + H]+ C17H20NO5+ ZRDDDACGJBIKQG InChI=1S/C17H19NO5/c1-2-21-17(20)18-11-12-22-14-7-9-16(10-8-14)23-15-5-3-13(19)4-6-15/h3-10,19H,2,11-12H2,1H3,(H,18,20) Ethyl-[2-[p-(p-hydroxyphenoxy)phenoxy]ethyl]-carbamate CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=C(C=C2)O 3.083 129829018 NORMAN:(NS00067369);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(129829018);DSSTox:(DTXSID701028692);PUBCHEMANNOTATIONDRUG:(null) 137539878914 318.134 324 5.403 731123887416227424 731117646606375114 2493 +1 1 0.014 0.014 -225.180 1.000 0.993 178.481 C19H33NO10 [M + H]+ C19H34NO10+ FTNLNPUXJSZBST InChI=1S/C19H33NO10/c1-5-6-24-7-8-25-9-10-26-19-16(20)18(29-14(4)23)17(28-13(3)22)15(30-19)11-27-12(2)21/h15-19H,5-11,20H2,1-4H3 [(3R,6R)-3,4-diacetyloxy-5-amino-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CCCOCCOCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)N -0.500 70854487 PUBCHEM:(70854487) 2 436.219 324 5.404 731123698798375490 731117646686066898 2495 +1 1 0.317 0.467 -117.019 1.000 1.000 140.415 C24H22O13 [M + H]+ C24H23O13+ UPZWLCRQDFPDHJ InChI=1S/C24H22O13/c25-10-3-1-9(2-4-10)14-6-13(28)18-11(26)5-12(27)19(23(18)36-14)24-22(34)21(33)20(32)15(37-24)8-35-17(31)7-16(29)30/h1-6,15,20-22,24-27,32-34H,7-8H2,(H,29,30) 6"-Malonylvitexin C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O -0.100 135397973;135397974 METACYC:(CPD-21635);PUBCHEM:(135397973 135397974) 2050 519.114 324 5.404 731123926372923084 731117646644123854 2494 +1 1 0.499 0.499 -297.894 1.000 1.000 73.382 C22H28N4O5 [M + H]+ C22H29N4O5+ MXPWFEYHDRBDHR InChI=1S/C22H28N4O5/c1-14(2)19(25-22(30)31-13-16-6-4-3-5-7-16)21(29)24-18(20(28)26-23)12-15-8-10-17(27)11-9-15/h3-11,14,18-19,27H,12-13,23H2,1-2H3,(H,24,29)(H,25,30)(H,26,28) Cbz-D-Val-Tyr-NHNH2 CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NN)NC(=O)OCC2=CC=CC=C2 2.109 4440780;92643038;92643039;92643040;111124 NORMAN:(NS00047555);PUBCHEM:(4440780 92643038 92643039 92643040 111124);DSSTox:(DTXSID70975337) 137439215618 429.214 324 5.408 731123932471441122 731117646723815638 2496 +1 1 0.136 0.136 -370.600 1.000 1.000 103.090 C27H30N2O7 [M + H]+ C27H31N2O7+ FCIBOKOZTHETRV InChI=1S/C27H30N2O7/c1-32-21-11-10-17(14-22(21)33-2)12-13-28-27(31)19-8-6-7-9-20(19)29-26(30)18-15-23(34-3)25(36-5)24(16-18)35-4/h6-11,14-16H,12-13H2,1-5H3,(H,28,31)(H,29,30) N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2NC(=O)C3=CC(=C(C(=C3)OC)OC)OC)OC 4.400 4094581 COCONUT:(CNP0395774);SUPERNATURAL:(SN0081868);PUBCHEM:(4094581);PUBMED:(null) 3145794 495.213 324 5.408 731123768730006571 731117646761564378 2497 +1 2 0.022 0.022 -251.410 0.084 0.079 23.913 C21H33NO10 [M + H]+ C21H34NO10+ IUJWYZAQTWUKJU InChI=1S/C21H33NO10/c1-20(2)29-14-12(10-7-25-18(27-10)16(14)31-20)23-5-9(22)6-24-13-11-8-26-19(28-11)17-15(13)30-21(3,4)32-17/h9-19H,5-8,22H2,1-4H3 1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-amine CC1(OC2C(O1)C3OCC(C2OCC(COC4C5COC(O5)C6C4OC(O6)(C)C)N)O3)C -1.200 124225489;124225490;126969003;73090209;11102590;45038359;98454342;98454344;98454345;98454346;11762275 PUBCHEM:(124225489 124225490 126969003 73090209 11102590 45038359 98454342 98454344 98454345 98454346 11762275);DSSTox:(DTXSID40661811) 137438953474 460.218 325 5.413 731123935361316612 731117646799313118 2498 +1 2 0.217 0.217 -269.725 0.194 0.159 38.700 C18H20FNO10 [M + K]+ C18H20FKNO10+ XOLGFJDUTBHRAY InChI=1S/C18H20FNO10/c1-9(21)26-8-14-16(27-10(2)22)17(28-11(3)23)15(19)18(30-14)29-13-6-4-12(5-7-13)20(24)25/h4-7,14-18H,8H2,1-3H3 4-Nitrophenyl 2-fluoro-3-O,4-O,6-O-triacetyl-2-deoxy-beta-D-galactopyranoside CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)[N+](=O)[O-])F)OC(=O)C)OC(=O)C 1.480 21632139;69116146;69116148 PUBCHEM:(21632139 69116146 69116148) 2 468.072 325 5.413 731125548188654542 731117646841256162 2499 +1 1 0.233 0.233 -222.290 1.000 1.000 126.224 C16H12N2O5 [M + H]+ C16H13N2O5+ SJDGRTMTYKBVPL InChI=1S/C16H12N2O5/c19-14-8-13(15(20)18(14)9-10-4-3-7-23-10)17-12-6-2-1-5-11(12)16(21)22/h1-8,17H,9H2,(H,21,22) 2-({1-[(furan-2-yl)methyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}amino)benzoic acid C1=CC=C(C(=C1)C(=O)O)NC2=CC(=O)N(C2=O)CC3=CC=CO3 1.900 16647902 COCONUT:(CNP0395206);SUPERNATURAL:(SN0346907);PUBCHEM:(16647902) 3145730 313.082 325 5.414 731125534599109448 731117646883199206 2500 +1 1 0.905 0.905 -71.747 1.000 0.998 76.545 C19H26O10 [M + Na]+ C19H26NaO10+ WMJMUBCEXZDILC InChI=1S/C19H26O10/c1-19(26,7-13(20)21)8-14(22)27-10-12-15(23)16(24)17(25)18(29-12)28-9-11-5-3-2-4-6-11/h2-6,12,15-18,23-26H,7-10H2,1H3,(H,20,21) 5-{[6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OCC2=CC=CC=C2)O)O)O)O -0.558 51692844;51692846;51692848;51692850;38363079;38363084;162948225;162948226;125416071;125416072;125416073;125416074;44715457;45360328 COCONUT:(CNP0218833);SUPERNATURAL:(SN0414178);PUBCHEM:(51692844 51692846 51692848 51692850 38363079 38363084 162948225 162948226 125416071 125416072 125416073 125416074 44715457 45360328);LOTUS:(Q105308615) 271581186 437.143 325 5.414 731125556682120203 731117646929336554 2501 +1 1 0.234 0.234 -117.216 1.000 0.996 100.418 C12H18O9 [M + H]+ C12H19O9+ SRMPUFUIXKOQNR InChI=1S/C12H18O9/c13-5-7(15)11(19-3-1-17-9(3)5)21-12-8(16)6(14)10-4(20-12)2-18-10/h3-16H,1-2H2 Daggp C1C2C(O1)C(C(C(O2)OC3C(C(C4C(O3)CO4)O)O)O)O -3.300 53461969;125473 MESH:(125473);PUBCHEM:(53461969 125473);DSSTox:(DTXSID10927219);PUBMED:(null) 137438953542 307.103 325 5.414 731123719048475312 731117646971279598 2502 +1 1 0.938 0.938 -33.110 1.000 0.688 118.654 C19H26O10 [M - H2O + H]+ C19H25O9+ WMJMUBCEXZDILC InChI=1S/C19H26O10/c1-19(26,7-13(20)21)8-14(22)27-10-12-15(23)16(24)17(25)18(29-12)28-9-11-5-3-2-4-6-11/h2-6,12,15-18,23-26H,7-10H2,1H3,(H,20,21) 5-{[6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OCC2=CC=CC=C2)O)O)O)O -0.558 51692844;51692846;51692848;51692850;38363079;38363084;162948225;162948226;125416071;125416072;125416073;125416074;44715457;45360328 COCONUT:(CNP0218833);SUPERNATURAL:(SN0414178);PUBCHEM:(51692844 51692846 51692848 51692850 38363079 38363084 162948225 162948226 125416071 125416072 125416073 125416074 44715457 45360328);LOTUS:(Q105308615) 271581186 397.150 325 5.414 731123718012482213 731117647021611250 2503 +1 1 0.036 0.036 -338.154 1.000 0.987 91.443 C18H21NO6 [M + H]+ C18H22NO6+ AMUWCJDGKWLTSA InChI=1S/C18H21NO6/c1-12-18(14(20)7-9-24-12)25-11-17(21)19-8-6-13-4-5-15(22-2)16(10-13)23-3/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,19,21) N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide CC1=C(C(=O)C=CO1)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC 1.900 100004524 COCONUT:(CNP0203146);SUPERNATURAL:(SN0009789);PUBCHEM:(100004524) 3145730 348.144 325 5.414 731123742716932912 731117647063554294 2504 +1 1 0.224 0.224 -182.978 1.000 0.468 113.417 C19H29NO10 [M + H]+ C19H30NO10+ FYMSAUJUWHOKDI InChI=1S/C19H29NO10/c20-12-17(30-19-16(26)15(25)13(23)10(6-21)29-19)14(24)11(7-22)28-18(12)27-8-9-4-2-1-3-5-9/h1-5,10-19,21-26H,6-8,20H2 Gal(b1-3)GlcN(a)-O-Bn C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)N -2.764 89615093;117628995;117634741 PUBCHEM:(89615093 117628995 117634741) 2 432.187 325 5.415 731123724211663547 731117647113885946 2505 +1 1 0.096 0.096 -218.955 1.000 0.333 76.020 C16H10N2O5 [M + H]+ C16H11N2O5+ IETZUPROJASXCZ InChI=1S/C16H10N2O5/c1-3-11-13(21-7-19-11)5-9(1)15-17-18-16(23-15)10-2-4-12-14(6-10)22-8-20-12/h1-6H,7-8H2 2,5-Bis(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole C1OC2=C(O1)C=C(C=C2)C3=NN=C(O3)C4=CC5=C(C=C4)OCO5 2.700 781458 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(781458);DSSTox:(DTXSID20920190) 137506062338 311.067 325 5.416 731123724643676876 731117647155828990 2506 +1 1 0.060 0.060 -113.049 1.000 0.500 136.847 C22H36O11 [M + H3N + H]+ C22H40NO11+ XRWDATSBHNHGKZ InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.100 162905391;162905392;11213690;72753512 COCONUT:(CNP0173738);TeroMol:(TKC020992 TKC130331);SUPERNATURAL:(SN0438413);PUBCHEM:(162905391 162905392 11213690 72753512);LOTUS:(Q105340840) 279969794 494.260 325 5.418 731123740846273311 731117647197772034 2507 +1 1 0.057 0.057 -307.631 0.999 0.866 40.918 C24H31NO11 [M + H]+ C24H32NO11+ UCUBCAJABUSDNW InChI=1S/C24H31NO11/c1-3-14-15(7-6-13-5-4-8-25(9-13)12(2)21(30)31)16(22(32)33)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h3-8,11-12,14-15,17-20,23-24,26-29H,1,9-10H2,2H3,(H,30,31)(H,32,33) lonijaposide o CC(C(=O)O)N1CC(=CC=C1)C=CC2C(C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C=C -0.200 163167739;163167740;163167741;163167742;163167743 COCONUT:(CNP0468880);SUPERNATURAL:(SN0366983);PUBCHEM:(163167739 163167740 163167741 163167742 163167743) 3145730 510.198 325 5.419 731123743023117115 731117647235520774 2508 +1 1 0.124 0.124 -149.752 1.000 0.500 86.622 C16H12N2O6 [M + H]+ C16H13N2O6+ ZWIKJXQWYLXXOG InChI=1S/C16H12N2O6/c19-13(17-11-7-3-1-5-9(11)15(21)22)14(20)18-12-8-4-2-6-10(12)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24) Anthranilic acid, N,N'-oxalyldi- C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)NC2=CC=CC=C2C(=O)O 2.500 3053334 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3053334);DSSTox:(DTXSID40990052) 137506062338 329.077 325 5.419 731123731530724086 731117647277463818 2509 +1 3 0.100 0.100 -553.236 0.021 0.012 63.384 C32H35N3O10 [M + Na]+ C32H35N3NaO10+ LFXSPOJLADUPPZ InChI=1S/C32H35N3O10/c33-32(34)35-14-20-17(11-10-16-6-2-1-3-7-16)22-23(25(39)19-9-5-4-8-18(19)24(22)38)30(43-13-12-36)29(20)45-31-28(42)27(41)26(40)21(15-37)44-31/h1-9,21,26-28,31,36-37,40-42H,10-15H2,(H4,33,34,35) N''-{[4-(2-hydroxyethoxy)-9,10-dioxo-1-(2-phenylethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-2-yl]methyl}guanidine C1=CC=C(C=C1)CCC2=C(C(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)OCCO)OC5C(C(C(C(O5)CO)O)O)O)CN=C(N)N 0.600 163098411;163098412;163098413 COCONUT:(CNP0419467);SUPERNATURAL:(SN0204396);PUBCHEM:(163098411 163098412 163098413) 3145730 644.219 325 5.420 731123749314573150 731117647315212558 2510 +1 4 0.195 0.195 -334.354 0.016 0.006 182.550 C28H31N3O5 [M + K]+ C28H31KN3O5+ PBGRMIXRXVGANZ InChI=1S/C28H31N3O5/c1-19-5-11-23(12-6-19)30-13-15-31(16-14-30)28(33)20-7-9-22(10-8-20)29-27(32)21-17-24(34-2)26(36-4)25(18-21)35-3/h5-12,17-18H,13-16H2,1-4H3,(H,29,32) Benzamide, N-(4-((4-(4-methylphenyl)-1-piperazinyl)carbonyl)phenyl)-3,4,5-trimethoxy- CC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC 4.100 3021553 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3021553);DSSTox:(DTXSID00237879) 137506062338 528.190 325 5.421 731123863324145130 731117647352961298 2511 +1 1 0.143 0.143 -255.311 0.999 0.490 45.093 C22H27NO9 [M + H]+ C22H28NO9+ KRQZAQAJIFCTPU InChI=1S/C22H27NO9/c1-29-13-5-3-12(4-6-13)10-23-21(28)15-8-7-14(30-2)9-16(15)31-22-20(27)19(26)18(25)17(11-24)32-22/h3-9,17-20,22,24-27H,10-11H2,1-2H3,(H,23,28) 4-methoxy-N-[(4-methoxyphenyl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide COC1=CC=C(C=C1)CNC(=O)C2=C(C=C(C=C2)OC)OC3C(C(C(C(O3)CO)O)O)O 0.555 10161009 PUBCHEM:(10161009) 2 450.177 325 5.421 731123745069937479 731117647394904342 2512 +1 1 0.029 0.020 -484.900 1.000 1.000 44.565 C19H27NO7 [M + H]+ C19H28NO7+ XOSAPKSYTJYSSM InChI=1S/C19H27NO7/c1-4-12-9-14(10-21)19(2,25)18(24)26-11-13-5-7-20(3)8-6-15(16(13)22)27-17(12)23/h4-5,14-15,21,25H,6-11H2,1-3H3 4-ethylidene-7-hydroxy-6-(hydroxymethyl)-7,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)CO 0.800 162922776;162922777 COCONUT:(CNP0192380);SUPERNATURAL:(SN0435914);PUBCHEM:(162922776 162922777);LOTUS:(Q105337893) 271581186 382.187 325 5.422 731123759204742077 731117647432653082 2513 +1 1 0.421 0.421 -225.653 1.000 1.000 96.781 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 325 5.423 731123753651483525 731117647508150558 2514 +1 1 0.152 0.152 -152.320 1.000 1.000 38.785 C22H36O11 [M + Na]+ C22H36NaO11+ NWAXPQHXHRBGFT InChI=1S/C22H36O11/c1-4-11(2)6-5-7-12(3)10-30-21-19(29)17(27)20(14(9-24)32-21)33-22-18(28)16(26)15(25)13(8-23)31-22/h4,7,13-29H,1-2,5-6,8-10H2,3H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyl-6-methylideneocta-2,7-dienoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CCCC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.700 91595162;60138466 PUBCHEM:(91595162 60138466) 2 499.216 325 5.424 731123756629439410 731117647545899298 2516 +1 3 0.536 0.536 -198.985 0.034 0.032 70.217 C23H41NO17 [M + K]+ C23H41KNO17+ ITNGGAPCOBBLGX InChI=1S/C23H41NO17/c24-2-1-3-34-22-18(13(30)9(5-26)36-22)41-23-19(14(31)10(6-27)37-23)40-21-16(33)17(11(7-28)38-21)39-20-15(32)12(29)8(4-25)35-20/h8-23,25-33H,1-7,24H2 2-O-[2-O-[3-O-(alpha-L-Arabinofuranosyl)-beta-L-arabinofuranosyl]-beta-L-arabinofuranosyl]-1-O-(3-aminopropyl)-beta-L-arabinofuranose C(CN)COC1C(C(C(O1)CO)O)OC2C(C(C(O2)CO)O)OC3C(C(C(O3)CO)OC4C(C(C(O4)CO)O)O)O -5.500 72196700 PUBCHEM:(72196700) 2 642.204 325 5.425 731123736802964245 731117647621396774 2517 +1 2 0.342 0.342 -101.069 0.035 0.333 126.434 C22H36O11 [M - H4O2 + H]+ C22H33O9+ RZHZQCHPJQPTGH InChI=1S/C22H36O11/c1-10(2)12-5-3-11(4-6-12)8-30-21-20(29)18(27)16(25)14(33-21)9-31-22-19(28)17(26)15(24)13(7-23)32-22/h3,12-29H,1,4-9H2,2H3 (4beta-Isopropenyl-1-cyclohexenyl)methyl 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.600 101222780;102508932;102244317 TeroMol:(TKC084181);PUBCHEM:(101222780 102508932 102244317) 8388610 441.213 326 5.425 731123764070134763 731117647663339818 2519 +1 1 0.067 0.067 -106.006 1.000 1.000 120.090 C22H36O11 [M - H2O + H]+ C22H35O10+ RZHZQCHPJQPTGH InChI=1S/C22H36O11/c1-10(2)12-5-3-11(4-6-12)8-30-21-20(29)18(27)16(25)14(33-21)9-31-22-19(28)17(26)15(24)13(7-23)32-22/h3,12-29H,1,4-9H2,2H3 (4beta-Isopropenyl-1-cyclohexenyl)methyl 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.600 101222780;102508932;102244317 TeroMol:(TKC084181);PUBCHEM:(101222780 102508932 102244317) 8388610 459.223 326 5.426 731123763512292318 731117647701088558 2520 +1 1 -Infinity -Infinity -365.257 1.000 0.995 67.734 C28H49NO16 [M + H]+ C28H50NO16+ GRJBJBCEVZVYDG InChI=1S/C28H49NO16/c1-13-19(34)22(37)24(39)27(42-13)45-25-23(38)21(36)15(11-30)43-28(25)44-16-12-41-26(18(20(16)35)29-14(2)31)40-10-8-6-4-3-5-7-9-17(32)33/h13,15-16,18-28,30,34-39H,3-12H2,1-2H3,(H,29,31)(H,32,33) 9-[4-O-[2-O-(alpha-L-Fucopyranosyl)-beta-D-galactopyranosyl]-2-(acetylamino)-2-deoxy-beta-D-xylopyranosyloxy]nonanoic acid CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)NC(=O)C)OCCCCCCCCC(=O)O)CO)O)O)O)O)O -2.500 102269917 PUBCHEM:(102269917) 2 656.313 326 5.426 731123876850775569 731117647743031602 2521 +1 1 0.055 0.055 -485.330 0.999 0.988 72.753 C22H27NO9 [M + Na]+ C22H27NNaO9+ XDVUICJRQISSRL InChI=1S/C22H27NO9/c1-23-7-6-22-5-4-11(24)8-13(22)31-18-12(3-2-10(9-23)14(18)22)30-21-17(27)15(25)16(26)19(32-21)20(28)29/h2-5,11,13,15-17,19,21,24-27H,6-9H2,1H3,(H,28,29) (3S,6S)-3,4,5-trihydroxy-6-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]oxane-2-carboxylic acid CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC5C(C(C(C(O5)C(=O)O)O)O)O)O -2.300 154700080;155804740;74603006;10321476;46781173;133688057 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00117790);PUBCHEM:(154700080 155804740 74603006 10321476 46781173 133688057);PUBCHEMANNOTATIONDRUG:(null) 50593794 472.159 326 5.426 731123748886754129 731117647780780342 2522 +1 1 0.276 0.435 -68.516 1.000 0.962 14.562 C16H28O7 [M + Na]+ C16H28NaO7+ BWDNUPYHNRPALP InChI=1S/C16H28O7/c1-10(2)4-3-5-11(6-7-17)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h4,6,12-21H,3,5,7-9H2,1-2H3 2-{[4-hydroxy-2-(4-methylpent-3-en-1-yl)but-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CCCC(=CCO)COC1C(C(C(C(O1)CO)O)O)O)C 0.095 163187956;162911629;162911630 COCONUT:(CNP0180500);TeroMol:(TKC171926 TKC021857);SUPERNATURAL:(SN0037132);PUBCHEM:(163187956 162911629 162911630);LOTUS:(Q104947134 Q104947133) 279969794 355.173 326 5.427 731123878985676327 731117647818529082 2523 +1 1 0.184 0.184 -330.156 1.000 1.000 57.704 C17H26N2O5 [M + H]+ C17H27N2O5+ COWDUDUUKGMYOB InChI=1S/C17H26N2O5/c1-11(2)9-13(16(20)21)19-17(22)18-8-7-12-5-6-14(23-3)15(10-12)24-4/h5-6,10-11,13H,7-9H2,1-4H3,(H,20,21)(H2,18,19,22) 2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-4-methylpentanoic acid CC(C)CC(C(=O)O)NC(=O)NCCC1=CC(=C(C=C1)OC)OC 2.600 1762588;1762589;3847161 COCONUT:(CNP0238590);SUPERNATURAL:(SN0051638);PUBCHEM:(1762588 1762589 3847161) 3145730 339.192 326 5.427 731123883221923390 731117647860472126 2524 +1 1 0.050 0.050 -371.035 1.000 0.994 72.452 C18H35NO7 [M + H]+ C18H36NO7+ ZSPOMVMMJMVHAN InChI=1S/C18H35NO7/c1-2-3-4-5-6-7-8-9-13(22)10-16(24)19-14(11-20)17(25)18(26)15(23)12-21/h11,13-15,17-18,21-23,25-26H,2-10,12H2,1H3,(H,19,24) 2-(3-Hydroxydodecanoylamino)-2-deoxyglucose CCCCCCCCCC(CC(=O)NC(C=O)C(C(C(CO)O)O)O)O 0.400 14443539;130235 MESH:(130235);PUBCHEM:(14443539 130235);DSSTox:(DTXSID50924904);PUBMED:(null) 137438953542 378.249 326 5.429 731123750203765625 731117647898220866 2525 +1 1 0.431 0.431 -446.085 0.993 0.982 76.412 C24H35NO11 [M + H]+ C24H36NO11+ FJQIMTBNSLGKIV InChI=1S/C24H35NO11/c1-3-32-17(28)5-4-13-10-15-14(6-8-26)12-34-22(15)23(33-9-7-25-2)21(13)36-24-20(31)19(30)18(29)16(11-27)35-24/h10,12,16,18-20,24-27,29-31H,3-9,11H2,1-2H3 ethyl 3-[3-(2-hydroxyethyl)-7-[2-(methylamino)ethoxy]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl]propanoate CCOC(=O)CCC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OCCNC)OC=C2CCO -0.300 163029397;163029398;163029399 COCONUT:(CNP0307638);SUPERNATURAL:(SN0087507);PUBCHEM:(163029397 163029398 163029399) 3145730 514.229 326 5.429 731123774581060709 731117647940163910 2526 +1 1 0.239 0.239 -203.438 1.000 0.978 104.363 C17H29NO10 [M + H]+ C17H30NO10+ QCHGZRADLYPSQB InChI=1S/C17H29NO10/c1-6(2)8(4-18)27-17-15(24)13(22)11(20)9(28-17)5-25-16-14(23)12(21)10(19)7(3)26-16/h6-17,19-24H,5H2,1-3H3 3-methyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]butanenitrile CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C(C)C)O)O)O)O)O)O -2.500 95224169;95224170;75110924;45359648 COCONUT:(CNP0347506);SUPERNATURAL:(SN0301499);PUBCHEM:(95224169 95224170 75110924 45359648);GNPS:(CCMSLIB00000855377 CCMSLIB00000851442);PUBMED:(null) 3149890 408.187 326 5.429 731123887940515435 731117647977912650 2527 +1 1 0.712 0.712 -173.583 1.000 1.000 67.949 C16H17NO4 [M + H]+ C16H18NO4+ UNMMJIGEEXRNET InChI=1S/C16H17NO4/c1-21-12-7-5-11(6-8-12)9-10-17-16(20)15-13(18)3-2-4-14(15)19/h2-8,18-19H,9-10H2,1H3,(H,17,20) 2,6-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]benzamide COC1=CC=C(C=C1)CCNC(=O)C2=C(C=CC=C2O)O 3.500 182537 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0257047);HMDB:(HMDB0257239);BloodExposome:(182537);SUPERNATURAL:(SN0375123);MESH:(182537);PUBCHEM:(182537);DSSTox:(DTXSID50150004);LOTUS:(Q83015899);PUBMED:(null) 137731506254 288.124 326 5.430 731123776325891195 731117648019855694 2528 +1 1 0.050 0.050 -251.780 0.999 0.968 60.481 C15H15NO3 [M + H]+ C15H16NO3+ FHTMZNVXGSGVOA InChI=1S/C15H15NO3/c1-18-15(17)16-13-7-9-14(10-8-13)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,16,17) N-(4-phenylmethoxyphenyl)carbamic acid methyl ester COC(=O)NC1=CC=C(C=C1)OCC2=CC=CC=C2 3.235 894605 CHEBI:(116211);PUBCHEM:(894605);PUBMED:(null) 98 258.113 326 5.430 731123753970250640 731117648057604434 2529 +1 1 0.115 0.115 -276.108 0.917 0.498 77.952 C23H37NO9 [M + H]+ C23H38NO9+ NYUYMVBTPNXOFX InChI=1S/C23H37NO9/c1-4-17(25)7-9-19(27)12-31-15-22(33-14-20(28)10-8-18(26)5-2)16-32-13-21(29)11-24-23(30)6-3/h4-6,19-22,27-29H,1-3,7-16H2,(H,24,30) N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide C=CC(=O)CCC(COCC(COCC(CNC(=O)C=C)O)OCC(CCC(=O)C=C)O)O -0.900 58402368 PUBCHEM:(58402368) 2 472.255 326 5.431 731123764795749376 731117648099547478 2530 +1 1 0.061 0.061 -362.838 1.000 0.997 57.548 C17H23NO7 [M + H]+ C17H24NO7+ FSVYRWLHJGHUJZ InChI=1S/C17H23NO7/c1-4-21-13-10-12(16(19)18-8-7-9-24-18)11-14(22-5-2)15(13)25-17(20)23-6-3/h10-11H,4-9H2,1-3H3 Carbonic acid, 2,6-diethoxy-4-(2-isoxazolidinylcarbonyl)phenyl ethyl ester CCOC1=CC(=CC(=C1OC(=O)OCC)OCC)C(=O)N2CCCO2 2.800 3039679 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3039679);DSSTox:(DTXSID20198958) 137506062338 354.155 326 5.433 731123889261721206 731117648137296218 2531 +1 1 0.302 0.875 -49.405 1.000 1.000 295.865 C15H20O4 [M - H2O + H]+ C15H19O3+ AVQIBCQILSKADR InChI=1S/C15H20O4/c1-5-11(13(17)18)6-7-15(19)10(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18) (+)-(S)-1-Methylabscisic-6-Acid CC=C(C=CC1(C(=CC(=O)CC1(C)C)C)O)C(=O)O 1.400 162873132;139588006 COCONUT:(CNP0137939);TeroMol:(TKC165624 TKC037943);SUPERNATURAL:(SN0016610);PUBCHEM:(162873132 139588006);LOTUS:(Q104919725) 279969794 247.133 326 5.433 731123768570623009 731117648179239262 2532 +1 1 0.418 0.474 -109.608 0.999 0.663 29.116 C21H30O9 [M + Na]+ C21H30NaO9+ LVLLXACEPRSSHZ InChI=1S/C21H30O9/c1-10-7-15-13(11(2)20(27)28-15)5-3-12(8-22)4-6-14(10)29-21-19(26)18(25)17(24)16(9-23)30-21/h4,7,13-19,21-26H,2-3,5-6,8-9H2,1H3 6-(hydroxymethyl)-10-methyl-3-methylidene-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one CC1=CC2C(CCC(=CCC1OC3C(C(C(C(O3)CO)O)O)O)CO)C(=C)C(=O)O2 -1.100 74400555;162922333;162922334;25181175 COCONUT:(CNP0191892);TeroMol:(TKC029769 TKC173656 TKC173657);SUPERNATURAL:(SN0216489);PUBCHEM:(74400555 162922333 162922334 25181175);LOTUS:(Q105157907) 279969794 449.179 326 5.433 731123779010245777 731117648216988002 2533 +1 1 0.480 0.480 -122.269 1.000 0.986 58.602 C13H15NO3 [M + H]+ C13H16NO3+ AUVXCBZLFARHDB InChI=1S/C13H15NO3/c15-12(14-10-4-7-13(16)17)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,14,15)(H,16,17) 4-(Cinnamoylamino)butyric acid C1=CC=C(C=C1)C=CC(=O)NCCCC(=O)O 1.500 24710242 PUBCHEM:(24710242) 2 234.113 326 5.435 731123765714301963 731117648342817126 2534 +1 1 0.189 0.189 -148.553 1.000 0.618 117.701 C17H28O8 [M + K]+ C17H28KO8+ SFBSORLLRBLKQD InChI=1S/C17H28O8/c1-4-7-12(18)22-10-11-15(24-13(19)8-5-2)16(17(21)23-11)25-14(20)9-6-3/h11,15-17,21H,4-10H2,1-3H3 [(2R,3R,4R)-3,4-di(butanoyloxy)-5-hydroxyoxolan-2-yl]methyl butanoate CCCC(=O)OCC1C(C(C(O1)O)OC(=O)CCC)OC(=O)CCC 1.700 118561920 PUBCHEM:(118561920) 2 399.141 326 5.438 731123778158802054 731117648384760170 2535 +1 1 0.047 0.047 -469.814 1.000 0.972 62.826 C19H25NO7 [M + H]+ C19H26NO7+ DOLJWTINUGDGHB InChI=1S/C19H25NO7/c1-10(21)12-5-7-13(8-6-12)25-18-15(20-11(2)22)16(23)17-14(26-18)9-24-19(3,4)27-17/h5-8,14-18,23H,9H2,1-4H3,(H,20,22) N-[6-(4-acetylphenoxy)-8-hydroxy-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide CC(=O)C1=CC=C(C=C1)OC2C(C(C3C(O2)COC(O3)(C)C)O)NC(=O)C 0.500 124718738;124718739;124718740;124718741;7082760;7276489;7276490;7276491;7276492;162937445;1076090;1330161;1426477;2927801 COCONUT:(CNP0207653);SUPERNATURAL:(SN0071141);PUBCHEM:(124718738 124718739 124718740 124718741 7082760 7276489 7276490 7276491 7276492 162937445 1076090 1330161 1426477 2927801) 3145730 380.171 326 5.441 731123770026046519 731117648468646258 2537 +1 1 0.623 0.623 -105.830 1.000 1.000 95.235 C16H35NO3 [M + H]+ C16H36NO3+ OCHZTELGZBWSJD InChI=1S/C16H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)16(20)14(17)13-18/h14-16,18-20H,2-13,17H2,1H3 2-aminohexadecane-1,3,4-triol CCCCCCCCCCCCC(C(C(CO)N)O)O 3.600 163003966;163003967;163003968;11312307;11673695;72551566 COCONUT:(CNP0278039);MiMeDB:(MMDBc0033212);CHEBI:(76698 76699);SUPERNATURAL:(SN0261522);PUBCHEM:(163003966 163003967 163003968 11312307 11673695 72551566);YMDB:(YMDB01098) 1076953122 290.270 327 5.442 731123783733032148 731117648506394998 2538 +1 1 0.459 0.459 -80.886 1.000 1.000 237.248 C15H20O4 [M + H]+ C15H21O4+ ZMNAHABFTFEFSR InChI=1S/C15H20O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h11-14,16-17H,1-7H2 C=C1CCC(C(=C)CC2C(CC1O)C(=C)C(=O)O2)O 2.070 TeroMol:(TKC208091) 8388608 265.144 327 5.443 731123790917874937 731117648548338042 2539 +1 1 0.229 0.229 -122.911 0.993 0.500 137.204 C15H16O2 [M + H]+ C15H17O2+ ZAUXXSQCVPKKPE InChI=1S/C15H16O2/c1-9-5-4-6-15(3)7-11-12(10(2)8-17-11)14(16)13(9)15/h4,6,8H,5,7H2,1-3H3 14-Furanoeudesmadien-6-One CC1=C2C(=O)C3=C(CC2(C=CC1)C)OC=C3C 3.100 86216918;101220792;162897448 COCONUT:(CNP0165076);TeroMol:(TKC034946 TKC133659);SUPERNATURAL:(SN0465445);PUBCHEM:(86216918 101220792 162897448);LOTUS:(Q105370163 Q105370162) 279969794 229.123 327 5.443 731123770667775042 731117648586086782 2540 +1 4 0.526 0.526 -376.689 0.039 0.037 28.657 C27H29F3N6O3 [M + H]+ C27H30F3N6O3+ RETBYBLRWLXQHI InChI=1S/C27H29F3N6O3/c1-18-6-7-21(34-24(37)19-4-2-5-20(14-19)27(28,29)30)15-23(18)25(38)35-22-16-32-26(33-17-22)31-8-3-9-36-10-12-39-13-11-36/h2,4-7,14-17H,3,8-13H2,1H3,(H,34,37)(H,35,38)(H,31,32,33) Aminopyrimidine amide, 13c CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C(=O)NC3=CN=C(N=C3)NCCCN4CCOCC4 3.500 16118609 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16118609);PUBMED:(null) 16777282 543.233 327 5.443 731123780314674346 731117648623835522 2541 +1 1 0.021 0.021 -690.570 0.922 0.987 67.535 C37H43N7O7S [M + Na]+ C37H43N7NaO7S+ CGIABRNXBBFWJZ InChI=1S/C37H43N7O7S/c1-24(2)33-37(48)39-25(3)35-42-34(27-10-6-4-7-11-27)43-44(35)23-32(46)38-19-20-51-28-16-14-26(15-17-28)22-30(36(47)41-33)40-31(45)18-21-52(49,50)29-12-8-5-9-13-29/h4-17,24-25,30,33H,18-23H2,1-3H3,(H,38,46)(H,39,48)(H,40,45)(H,41,47) 3-(benzenesulfonyl)-N-[(13S,16R,19S)-13-methyl-6,15,18-trioxo-10-phenyl-16-propan-2-yl-2-oxa-5,8,9,11,14,17-hexazatricyclo[19.2.2.08,12]pentacosa-1(24),9,11,21(25),22-pentaen-19-yl]propanamide CC1C2=NC(=NN2CC(=O)NCCOC3=CC=C(CC(C(=O)NC(C(=O)N1)C(C)C)NC(=O)CCS(=O)(=O)C4=CC=CC=C4)C=C3)C5=CC=CC=C5 3.300 145937673 PUBCHEM:(145937673) 2 752.287 327 5.443 731123980940818479 731117648707721610 2543 +1 1 0.066 0.066 -423.232 0.987 0.784 56.087 C29H38N4O9 [M + Na]+ C29H38N4NaO9+ RAUQZDNDLCIQFJ InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-36,39,41-42H,7-14H2,1-3H3,(H,30,40) Pipacycline cation CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCN(CC5)CCO)N(C)C)O -1.525 66607000;71668273;138751425;139031629;133562722;54686184;54688684;54688706;99118780 COCONUT:(CNP0106615);NORMAN:(NS00011916);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(54686184);CHEBI:(75267 75262);SUPERNATURAL:(SN0425142);PUBCHEM:(66607000 71668273 138751425 139031629 133562722 54686184 54688684 54688706 99118780);DSSTox:(DTXSID00891415) 137513664546 609.254 327 5.443 731124175460055804 731117648665778566 2542 +1 1 -Infinity -Infinity -212.225 0.997 0.553 44.099 C18H14I3N3O6 [M + H]+ C18H15I3N3O6+ FXBUSFBJBMLJJL InChI=1S/C18H14I3N3O6/c1-7(25)23-16-14(20)11(17(22)29)13(19)12(15(16)21)18(30)24(6-10(27)28)8-2-4-9(26)5-3-8/h2-5,26H,6H2,1H3,(H2,22,29)(H,23,25)(H,27,28) 2-(N-(3-acetamido-5-carbamoyl-2,4,6-triiodobenzoyl)-4-hydroxyanilino)acetic acid CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N(CC(=O)O)C2=CC=C(C=C2)O)I)C(=O)N)I 2.200 131883154 PUBCHEM:(131883154) 2 749.809 327 5.444 731123770948793427 731117648837745046 2546 +1 1 0.085 0.085 -684.296 1.000 1.000 63.491 C36H44N4O13 [M + H]+ C36H45N4O13+ NJZHNIXLUZOOST InChI=1S/C36H44N4O13/c41-29(37-27(33(45)46)15-7-9-21-39(52)31(43)19-17-25-11-3-1-4-12-25)23-36(51,35(49)50)24-30(42)38-28(34(47)48)16-8-10-22-40(53)32(44)20-18-26-13-5-2-6-14-26/h1-6,11-14,17-20,27-28,51-53H,7-10,15-16,21-24H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50) Nannochelin C C1=CC=C(C=C1)C=CC(=O)N(CCCCC(C(=O)O)NC(=O)CC(CC(=O)NC(CCCCN(C(=O)C=CC2=CC=CC=C2)O)C(=O)O)(C(=O)O)O)O 1.100 20839293;155902852;134820164;6439360;131657;71341110 COCONUT:(CNP0293213);METACYC:(CPD-21042);SUPERNATURAL:(SN0247643);MESH:(6439360 20839293 134820164);PUBCHEM:(20839293 155902852 134820164 6439360 131657 71341110);LOTUS:(Q77520891 Q105180403);PUBMED;KNAPSACK:(NJZHNIXLUZOOST-UHFFFAOYSA-N) 271583318 741.297 327 5.444 731124002260465766 731117648753858958 2544 +1 1 0.039 0.039 -500.436 1.000 1.000 61.643 C32H40N6O9 [M + Na]+ C32H40N6NaO9+ AEJAOEYCIPCUSS InChI=1S/C32H40N6O9/c1-18(2)25(36-23(39)15-14-20-10-6-4-7-11-20)30(44)34-19(3)29(43)37-38(17-24(40)41)32(46)27-26(47-27)31(45)35-22(28(33)42)16-21-12-8-5-9-13-21/h4-13,18-19,22,25-27H,14-17H2,1-3H3,(H2,33,42)(H,34,44)(H,35,45)(H,36,39)(H,37,43)(H,40,41) 2-[[(2S,3S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]amino]acetic acid CC(C)C(C(=O)NC(C)C(=O)NN(CC(=O)O)C(=O)C1C(O1)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)CCC3=CC=CC=C3 1.200 44286594;44287015 PUBCHEM:(44286594 44287015);PUBMED:(null) 66 675.275 327 5.444 731124282523860323 731117648795802002 2545 +1 1 0.568 0.698 -46.346 1.000 0.999 26.947 C26H28O14 [M + H]+ C26H29O14+ DQBVFTJNUYZVQL InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3 Lepidoside CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(CO4)O)O)O)C5=CC=C(C=C5)O)O)O)O)O -0.500 124870836;124870837;124870838;124870839;163046751;163046752;163046753;163046754;163046755;163187899;154496886;14334872;101538860;56776228;93472723;93472725;93472726;93472727;44258931;57401109;132524451 COCONUT:(CNP0329072);CHEBI:(139465 68878);LIPIDMAPS:(LMPK12111861);SUPERNATURAL:(SN0072428);PUBCHEM:(124870836 124870837 124870838 124870839 163046751 163046752 163046753 163046754 163046755 163187899 154496886 14334872 101538860 56776228 93472723 93472725 93472726 93472727 44258931 57401109 132524451);LOTUS:(Q104986847 Q104986846 Q27137234);GNPS:(CCMSLIB00000846968 CCMSLIB00000846148 CCMSLIB00000848777);PUBMED:(null);KNAPSACK:(DQBVFTJNUYZVQL-UHFFFAOYSA-N) 2419069042 565.156 327 5.445 731123780834768050 731117648875493786 2547 +1 1 0.908 0.908 -36.804 1.000 0.980 62.888 C13H15NO2 [M + H]+ C13H16NO2+ AXICCPYRMWRPMS InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2 (Z)-1-Morpholino-3-phenyl-2-propene-1-one C1COCCN1C(=O)C=CC2=CC=CC=C2 1.553 691098;1712085;27964 NORMAN:(NS00052709);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(691098 1712085 27964);DSSTox:(DTXSID701271475);PUBMED:(null) 137506324546 218.118 327 5.446 731123773515707478 731117648917436830 2548 +1 1 0.020 0.020 -420.335 0.914 0.787 67.384 C23H25NO10 [M + H]+ C23H26NO10+ ZYQZCOGCBDIUDK InChI=1S/C23H25NO10/c1-12(25)29-11-18-20(30-13(2)26)21(31-14(3)27)22(32-15(4)28)23(34-18)33-17-9-5-7-16-8-6-10-24-19(16)17/h5-10,18,20-23H,11H2,1-4H3 [3,4,5-tris(acetyloxy)-6-(quinolin-8-yloxy)oxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC2=CC=CC3=C2N=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C 1.800 124904516;124904517;41330215;41330216;5296009;162928297;162928298;3491681;133269053;70438495 COCONUT:(CNP0198092);SUPERNATURAL:(SN0483828);PUBCHEM:(124904516 124904517 41330215 41330216 5296009 162928297 162928298 3491681 133269053 70438495) 3145730 476.156 327 5.446 731123788011222243 731117648955185570 2549 +1 1 -Infinity -Infinity -337.906 1.000 1.000 8.918 C52H97NO2 [M + H]+ C52H98NO2+ BQTSUUIKFVSGDA InChI=1S/C52H97NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-52(54)55-50-51-46-45-48-53-49-51/h45-46,48-49H,2-44,47,50H2,1H3 Hexatetracontaneoic acid 3-pyridylmethyl ester CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CN=CC=C1 24.100 102180878 PUBCHEM:(102180878) 2 768.755 327 5.447 731123774199379041 731117648992934310 2550 +1 1 0.023 0.023 -424.946 0.993 0.943 98.838 C21H37N5O10 [M + Na]+ C21H37N5NaO10+ SHXBHCYESNABLQ InChI=1S/C21H37N5O10/c1-8(2)14(21(35)36)24-17(31)9(3)22-19(33)15(10(4)28)26-20(34)16(11(5)29)25-18(32)13(7-27)23-12(6)30/h8-11,13-16,27-29H,7H2,1-6H3,(H,22,33)(H,23,30)(H,24,31)(H,25,32)(H,26,34)(H,35,36) Ac-Ser-Thr-Thr-Ala-Val-OH CC(C)C(C(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C -2.800 446831 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(446831) 16777218 542.245 327 5.448 731123811373495636 731117649093597610 2551 +1 1 0.861 0.878 -66.900 1.000 0.996 60.386 C19H21NO2 [M + H]+ C19H22NO2+ ORJVQPIHKOARKV InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3 Nuciferine CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC 3.400 3108374;10146;22156;11860168 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0314435);NORMAN:(NS00067009);HMDB:(HMDB0243520);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(3108374 10146);SUPERNATURAL:(SN0273266);MESH:(10146);PUBCHEM:(3108374 10146 22156 11860168);DSSTox:(DTXSID40963862 DTXSID80207378);LOTUS:(Q105197609 Q7067904 Q83081273);PUBMED:(null);KNAPSACK:(ORJVQPIHKOARKV-UHFFFAOYSA-N) 137798877278 296.165 327 5.449 731124003892050044 731117649185872306 2553 +1 1 0.601 0.601 -376.381 1.000 1.000 80.993 C20H29N3O3 [M + H]+ C20H30N3O3+ YYPQWZQXPTVJCT InChI=1S/C20H29N3O3/c1-5-18(24)26-12-15(23-20(25)19(21-4)13(2)3)10-14-11-22-17-9-7-6-8-16(14)17/h6-9,11,13,15,19,21-22H,5,10,12H2,1-4H3,(H,23,25) Propionylvalindomycin CCC(=O)OCC(CC1=CNC2=CC=CC=C21)NC(=O)C(C(C)C)NC 3.000 162814632;139591557 COCONUT:(CNP0071900);SUPERNATURAL:(SN0463788);PUBCHEM:(162814632 139591557);LOTUS:(Q105368835) 271581186 360.229 327 5.451 731123792041948420 731117649236203958 2554 +1 1 0.485 0.652 -145.014 1.000 1.000 113.737 C27H28O14 [M + H]+ C27H29O14+ FUKCNWJCRSRWIJ InChI=1S/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33) Vitexin 6''-(3-Hydroxy-3-Methylglutarate) CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O)O -0.800 101660210;74977449;162884915;162884916;44257690 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0151228);HMDB:(HMDB0041199);CHEBI:(186024);LIPIDMAPS:(LMPK12110234);SUPERNATURAL:(SN0095808);FooDB:(FDB021098);PUBCHEM:(101660210 74977449 162884915 162884916 44257690);DSSTox:(DTXSID601104049);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(FUKCNWJCRSRWIJ-UHFFFAOYSA-N) 140176785466 577.156 327 5.452 731124141624605225 731117649278147002 2555 +1 3 0.033 0.045 -213.862 0.037 0.027 24.114 C16H30N2O11 [M + H]+ C16H31N2O11+ FDGQWKLGVGRMBF InChI=1S/C16H30N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h8-16,19-21,24-27H,3-5H2,1-2H3,(H,17,22)(H,18,23) N-[(2S,3S,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide CC(=O)NC1C(C(C(OC1OC(C(CO)O)C(C(CO)NC(=O)C)O)CO)O)O -5.200 67637480;53793176;14103473 CHEBI:(155798);PUBCHEM:(67637480 53793176 14103473);DSSTox:(DTXSID90555933) 137438953506 427.190 327 5.456 731124295803026822 731117649362033086 2556 +1 1 0.317 0.317 -52.140 1.000 0.991 104.508 C21H36O11 [M + H]+ C21H37O11+ GYCCKIFAOQLGEO InChI=1S/C21H36O11/c1-4-20(3,27)7-5-6-12(2)8-29-18-16(25)15(24)14(23)13(32-18)9-30-19-17(26)21(28,10-22)11-31-19/h4,6,13-19,22-28H,1,5,7-11H2,2-3H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl)oxy]oxane-3,4,5-triol CC(=CCCC(C)(C=C)O)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O -1.900 102143059;162881617;162881618;73293761 COCONUT:(CNP0147450);TeroMol:(TKC019298);SUPERNATURAL:(SN0118421);PUBCHEM:(102143059 162881617 162881618 73293761) 11534338 465.234 328 5.459 731123984623417402 731117649399781826 2558 +1 1 0.216 0.216 -169.933 1.000 1.000 221.163 C13H14O3 [M + H]+ C13H15O3+ JRWKMIYLVXKKAN InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3 Bitalin A CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)CO 1.700 10262829;25763836;12414277 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0240267);HMDB:(HMDB0040358);CHEBI:(174109);SUPERNATURAL:(SN0173531);MESH:(25763836);FooDB:(FDB020086);PUBCHEM:(10262829 25763836 12414277);DSSTox:(DTXSID301318603);LOTUS:(Q104250520 Q105134140);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JRWKMIYLVXKKAN-UHFFFAOYSA-N) 138297737342 219.102 328 5.460 731123987647510597 731117649445919174 2559 +1 1 0.294 0.294 -329.689 0.975 0.955 43.241 C24H27NO8 [M + H]+ C24H28NO8+ JUUOWVIBIPDOSQ InChI=1S/C24H27NO8/c1-13(27)33-22(15-6-7-17(28-3)21(29-4)16(15)11-26)20-19-14(8-9-25(20)2)10-18-23(24(19)30-5)32-12-31-18/h6-7,10-11,20,22H,8-9,12H2,1-5H3 3-O-Acetylpapaveroxine CC(=O)OC(C1C2=C(C3=C(C=C2CCN1C)OCO3)OC)C4=C(C(=C(C=C4)OC)OC)C=O 2.400 14106960;14106961;124355612 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0110592);METACYC:(CPD-14832);PLANTCYC:(CPD-14832);CHEBI:(141645);SUPERNATURAL:(SN0175852);KEGG:(C21591);PUBCHEM:(14106960 14106961 124355612);PUBCHEMANNOTATIONDRUG:(null) 53610786 458.182 328 5.461 731123803639199021 731117649492056522 2560 +1 1 0.138 0.138 -311.959 0.990 0.993 107.735 C27H28O7 [M + Na]+ C27H28NaO7+ QLFJTIJCPMHLQI InChI=1S/C27H28O7/c1-14-25-16(6-9-21(33-25)15-4-7-19(28)8-5-15)10-17-11-20(29)27(34-26(14)17)18-12-22(31-2)24(30)23(13-18)32-3/h4-5,7-8,10,12-13,20-21,27-30H,6,9,11H2,1-3H3 5-(4-hydroxy-3,5-dimethoxyphenyl)-13-(4-hydroxyphenyl)-2-methyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9-trien-6-ol CC1=C2C(=CC3=C1OC(C(C3)O)C4=CC(=C(C(=C4)OC)O)OC)CCC(O2)C5=CC=C(C=C5)O 4.300 162856097;162856098 COCONUT:(CNP0118888);SUPERNATURAL:(SN0308521);PUBCHEM:(162856097 162856098) 3145730 487.172 328 5.462 731123839013959063 731117649529805262 2561 +1 2 0.430 0.430 -61.112 0.034 0.356 102.219 C21H34O11 [M + H3N + H]+ C21H38NO11+ FSTIKTPQGMHLFJ InChI=1S/C21H34O11/c1-11-4-3-5-12(2)18(26)30-9-21(27)10-31-20(17(21)25)29-8-13-14(22)15(23)16(24)19(32-13)28-7-6-11/h5,11,13-17,19-20,22-25,27H,3-4,6-10H2,1-2H3 7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1⁴,⁷]tetracos-11-en-10-one CC1CCC=C(C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OCC1)O)O)O)O)C -1.200 163009260;137656629;139600251;71694462;153274364;78151423 COCONUT:(CNP0284161);TeroMol:(TKC022725 TKC205752);CHEBI:(181670);SUPERNATURAL:(SN0094587);PUBCHEM:(163009260 137656629 139600251 71694462 153274364 78151423);PUBMED:(null) 11534434 480.245 328 5.470 731123796143977744 731117649575942610 2562 +1 1 0.036 0.036 -203.366 1.000 0.982 165.878 C19H33NO10 [M + H]+ C19H34NO10+ TUYMHTFTFVEBCM InChI=1S/C19H33NO10/c1-10(22)20-5-3-7-27-18-15(24)13-9-28-19(18)30-17-12(8-21)29-11(4-2-6-26-13)14(23)16(17)25/h11-19,21,23-25H,2-9H2,1H3,(H,20,22) N-[3-[[(1S,6R,11R,13R,14R,15R,16S,17R)-14,15,16-trihydroxy-13-(hydroxymethyl)-2,4,7,12-tetraoxatricyclo[9.2.2.23,6]heptadecan-17-yl]oxy]propyl]acetamide CC(=O)NCCCOC1C(C2COC1OC3C(OC(CCCO2)C(C3O)O)CO)O -2.800 71076291 PUBCHEM:(71076291) 2 436.219 328 5.471 731124007989885075 731117649655634394 2564 +1 1 0.086 0.086 -161.180 1.000 0.511 35.326 C21H36O11 [M + Na]+ C21H36NaO11+ UZALKJRPASPETQ InChI=1S/C21H36O11/c1-12(6-7-22)4-3-5-13(2)8-29-19-17(26)16(25)15(24)14(32-19)9-30-20-18(27)21(28,10-23)11-31-20/h5-6,14-20,22-28H,3-4,7-11H2,1-2H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl)oxy]oxane-3,4,5-triol CC(=CCO)CCC=C(C)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O -1.700 162917014;162917015 COCONUT:(CNP0186336);TeroMol:(TKC019266);SUPERNATURAL:(SN0383943);PUBCHEM:(162917014 162917015) 11534338 487.216 328 5.474 731123800711574818 731117649697577438 2565 +1 2 0.045 0.045 -694.406 0.081 0.393 72.930 C24H37N5O7 [M + H]+ C24H38N5O7+ LAXYCBVYWKTJEJ InChI=1S/C24H37N5O7/c1-5-36-21(32)13-27-24(35)19(10-14(2)3)29-20(31)12-26-22(33)15(4)28-23(34)18(25)11-16-6-8-17(30)9-7-16/h6-9,14-15,18-19,30H,5,10-13,25H2,1-4H3,(H,26,33)(H,27,35)(H,28,34)(H,29,31) ethyl 2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-4-methylpentanamido]acetate CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)N 0.273 4221022;16395937;40806627;40806629;40806631;40914686;2834386 COCONUT:(CNP0363811);SUPERNATURAL:(SN0200670);PUBCHEM:(4221022 16395937 40806627 40806629 40806631 40914686 2834386) 3145730 508.276 329 5.476 731123842923050414 731117649735326178 2566 +1 1 0.203 0.203 -171.287 1.000 1.000 166.764 C19H25NO3 [M + H]+ C19H26NO3+ LTXRLUQBZWBCGH InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3 Belladine CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC 3.600 441586 COCONUT:(CNP0331845);CHEBI:(3005);SUPERNATURAL:(SN0215327);KEGG:(C08518);PUBCHEM:(441586);DSSTox:(DTXSID70331595);LOTUS:(Q27105923);PUBMED:(null);KNAPSACK:(LTXRLUQBZWBCGH-UHFFFAOYSA-N) 137710535026 316.191 329 5.481 731124298487381391 731117649777269222 2567 +1 1 0.379 0.379 -51.947 0.708 0.154 122.588 C21H36O11 [M + H3N + H]+ C21H40NO11+ GYCCKIFAOQLGEO InChI=1S/C21H36O11/c1-4-20(3,27)7-5-6-12(2)8-29-18-16(25)15(24)14(23)13(32-18)9-30-19-17(26)21(28,10-22)11-31-19/h4,6,13-19,22-28H,1,5,7-11H2,2-3H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl)oxy]oxane-3,4,5-triol CC(=CCCC(C)(C=C)O)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O -1.900 102143059;162881617;162881618;73293761 COCONUT:(CNP0147450);TeroMol:(TKC019298);SUPERNATURAL:(SN0118421);PUBCHEM:(102143059 162881617 162881618 73293761) 11534338 482.260 329 5.483 731123808693335355 731117649815017962 2568 +1 1 0.184 0.184 -240.163 1.000 1.000 91.119 C16H21NO4 [M + H]+ C16H22NO4+ NJRONXOELMBCSE InChI=1S/C16H21NO4/c1-2-20-15(18)14-9-6-10-17(11-14)16(19)21-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3 1-Benzyl 3-ethyl piperidine-1,3-dicarboxylate CCOC(=O)C1CCCN(C1)C(=O)OCC2=CC=CC=C2 2.300 17999271;16091193;40634406 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17999271 16091193 40634406);DSSTox:(DTXSID20654529 DTXSID30592327 DTXSID50582129) 137506062338 292.155 329 5.484 731123810727572809 731117649856961006 2569 +1 1 0.164 0.320 -261.425 1.000 1.000 189.875 C20H27NO4 [M + H]+ C20H28NO4+ HXLAFSUPPDYFEO InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 Bevantolol, (S)- CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O 3.474 134229286;13591018;36688219;36690918;36690919;2372 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00068610);HMDB:(HMDB0015409);BloodExposome:(2372 36690919 39324);CHEBI:(59185 31282 59186 59184 238698 59187);MESH:(2372);PUBCHEM:(134229286 13591018 36688219 36690918 36690919 2372);DSSTox:(DTXSID5048633 DTXSID70860597);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741678 346.201 329 5.485 731123817228744032 731117649894709746 2570 +1 1 0.050 0.050 -276.378 1.000 1.000 86.675 C14H15NO5 [M + H]+ C14H16NO5+ UZJGVXSQDRSSHU InChI=1S/C14H15NO5/c16-12(20-19)8-2-1-5-9-15-13(17)10-6-3-4-7-11(10)14(15)18/h3-4,6-7,19H,1-2,5,8-9H2 Phthalimidoperoxycaproic acid C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCC(=O)OO 1.942 9860421 NORMAN:(NS00007499);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9860421);DSSTox:(DTXSID60155848) 137506324482 278.103 329 5.487 731123820236060011 731117649932458486 2571 +1 1 0.053 0.053 -531.963 0.993 0.988 46.115 C21H28N2O9S [M + H]+ C21H29N2O9S+ GHLCSCRDVVEUQD InChI=1S/C21H28N2O9S/c1-7-23-20(31-14(3)32-21(25)29-5)16(12-22-23)18(24)15-8-9-17(33(6,26)27)19(13(15)2)30-11-10-28-4/h8-9,12,14H,7,10-11H2,1-6H3 Tolpyralate CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C)OC(C)OC(=O)OC 2.400 76956677;76956678;44473182 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(145510 145511 145509);PUBCHEM:(76956677 76956678 44473182);DSSTox:(DTXSID10894199) 137506062370 485.160 329 5.487 731123851378767300 731117649970207226 2572 +1 1 0.308 0.308 -158.015 1.000 0.999 63.896 C13H14N2O4 [M + H]+ C13H15N2O4+ KOYBEVWOGGWCMD InChI=1S/C13H14N2O4/c1-2-17-13(16)15-14-7-3-4-10-5-6-11-12(8-10)19-9-18-11/h3-8H,2,9H2,1H3,(H,15,16) ethyl N-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate CCOC(=O)NN=CC=CC1=CC2=C(C=C1)OCO2 2.511 5099316;6269998;12004747;73945685 PUBCHEM:(5099316 6269998 12004747 73945685);PUBMED:(null) 66 263.103 329 5.488 731123822568093046 731117650007955966 2573 +1 1 0.168 0.168 -76.021 0.893 0.894 16.722 C16H30O7 [M + Na]+ C16H30NaO7+ PVEMXXSASUDFKJ InChI=1S/C16H30O7/c1-2-3-21-14-16-15-22-11-10-19-7-6-17-4-5-18-8-9-20-12-13-23-16/h2,16H,1,3-15H2 1,4,7,10,13,16-Hexaoxacyclooctadecane, 2-((2-propenyloxy)methyl)- C=CCOCC1COCCOCCOCCOCCOCCO1 -0.300 13070592;93517683;93517684 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13070592 93517683 93517684);DSSTox:(DTXSID601005100) 137506062338 357.189 329 5.488 731124005607520392 731117650049899010 2574 +1 1 0.264 0.336 -62.977 1.000 1.000 38.954 C21H20O11 [M + Na]+ C21H20NaO11+ YPWHZCPMOQGCDQ InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2 Populnin C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 0.700 124708154;124708189;74414058;5480982;135398117;154496828;162984196;162984197;162984198;10095180;25203835;10275538;93594800;93594801;93594802;93594803;72551439;44258920;44258921;57996129 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0244737 HMDB0303599);BloodExposome:(10095180);LIPIDMAPS:(LMPK12111849 LMPK12111850);SUPERNATURAL:(SN0457053);MESH:(10095180);FooDB:(FDB016495);PUBCHEM:(124708154 124708189 74414058 5480982 135398117 154496828 162984196 162984197 162984198 10095180 25203835 10275538 93594800 93594801 93594802 93594803 72551439 44258920 44258921 57996129);GNPS:(CCMSLIB00000845374 CCMSLIB00000847264);COCONUT:(CNP0256626);NORMAN:(NS00097668);METACYC:(CPD-8007);PLANTCYC:(CPD-8007);CHEBI:(75794 169944 182202 75790);DSSTox:(DTXSID301029781);LOTUS:(Q105351901 Q27145545 Q105351972 Q3266683 Q105351975 Q105351964 Q105351973 Q105351968);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YPWHZCPMOQGCDQ-UHFFFAOYSA-N) 140449814654 471.091 329 5.489 731123826464601473 731117650087647750 2575 +1 1 0.433 0.633 -37.002 1.000 1.000 68.678 C21H20O11 [M + H]+ C21H21O11+ YPWHZCPMOQGCDQ InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2 Populnin C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 0.700 124708154;124708189;74414058;5480982;135398117;154496828;162984196;162984197;162984198;10095180;25203835;10275538;93594800;93594801;93594802;93594803;72551439;44258920;44258921;57996129 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0244737 HMDB0303599);BloodExposome:(10095180);LIPIDMAPS:(LMPK12111849 LMPK12111850);SUPERNATURAL:(SN0457053);MESH:(10095180);FooDB:(FDB016495);PUBCHEM:(124708154 124708189 74414058 5480982 135398117 154496828 162984196 162984197 162984198 10095180 25203835 10275538 93594800 93594801 93594802 93594803 72551439 44258920 44258921 57996129);GNPS:(CCMSLIB00000845374 CCMSLIB00000847264);COCONUT:(CNP0256626);NORMAN:(NS00097668);METACYC:(CPD-8007);PLANTCYC:(CPD-8007);CHEBI:(75794 169944 182202 75790);DSSTox:(DTXSID301029781);LOTUS:(Q105351901 Q27145545 Q105351972 Q3266683 Q105351975 Q105351964 Q105351973 Q105351968);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YPWHZCPMOQGCDQ-UHFFFAOYSA-N) 140449814654 449.109 329 5.490 731123827345405324 731117650125396490 2576 +1 1 0.845 0.919 -5.766 1.000 1.000 87.798 C15H10O6 [M + H]+ C15H11O6+ IYRMWMYZSQPJKC InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H Swartziol C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 1.790 5280863;156767822;156767824;156767825;25202062;49849755;18661268;143536606 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0005801);MiMeDB:(MMDBc0033662);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280863);LIPIDMAPS:(LMPK12110003);SUPERNATURAL:(SN0158894);HSDB:(520-18-3);MESH:(5280863);FooDB:(FDB000633);PUBCHEM:(5280863 156767822 156767824 156767825 25202062 49849755 18661268 143536606);GNPS:(CCMSLIB00000079932 CCMSLIB00000077232);COCONUT:(CNP0292269);NORMAN:(NS00001605);METACYC:(CPD1F-90);PLANTCYC:(CPD1F-90);CHEBI:(28499 58573);KEGG:(C05903);DSSTox:(DTXSID7020768);LOTUS:(Q393336);YMDB:(YMDB01722);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(IYRMWMYZSQPJKC-UHFFFAOYSA-N) 141590731646 287.056 329 5.490 731123839886374306 731117650163145230 2577 +1 1 0.052 0.052 -458.767 1.000 0.999 72.064 C21H28N2O6 [M + H]+ C21H29N2O6+ QNOVMTMWWPMOJO InChI=1S/C21H28N2O6/c24-18(13-26-15-9-5-2-6-10-15)23-16-11-27-20-17(12-28-19(16)20)29-21(25)22-14-7-3-1-4-8-14/h2,5-6,9-10,14,16-17,19-20H,1,3-4,7-8,11-13H2,(H,22,25)(H,23,24) C1CCC(CC1)NC(=O)OC2COC3C2OCC3NC(=O)COC4=CC=CC=C4 2.300 163159704;73133012;11883356 COCONUT:(CNP0463889);PUBCHEM:(163159704 73133012 11883356) 2097154 405.203 330 5.496 731123847062828473 731117650238642706 2578 +1 1 0.076 0.076 -386.656 0.987 0.990 55.522 C24H27NO11 [M + H]+ C24H28NO11+ FCZMTVYNFKUPIF InChI=1S/C24H27NO11/c1-12(26)25-10-19(17-8-6-7-9-18(17)25)35-24-23(34-16(5)30)22(33-15(4)29)21(32-14(3)28)20(36-24)11-31-13(2)27/h6-10,20-24H,11H2,1-5H3 [(2R,3R,4S,5S,6S)-6-(1-acetylindol-3-yl)oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate CC(=O)N1C=C(C2=CC=CC=C21)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 1.500 124639824;124639825;124639826;92529952;101343;348163;133688910;71312997 NORMAN:(NS00047038);PUBCHEM:(124639824 124639825 124639826 92529952 101343 348163 133688910 71312997);DSSTox:(DTXSID00996474) 137439215618 506.166 330 5.501 731123866255963632 731117650276391446 2580 +1 1 0.210 0.210 -261.922 1.000 0.975 54.447 C24H43NO12 [M + H]+ C24H44NO12+ GHDXSMRUBCIKLB InChI=1S/C24H43NO12/c1-4-5-6-7-8-9-10-33-23-17(25-13(2)28)22(34-14(3)29)21(16(12-27)36-23)37-24-20(32)19(31)18(30)15(11-26)35-24/h15-24,26-27,30-32H,4-12H2,1-3H3,(H,25,28) Octyl 4-O-beta-D-galactopyranosyl-2-(acetylamino)-2-deoxy-3-O-acetyl-beta-D-glucopyranoside CCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)OC(=O)C)NC(=O)C -0.200 101353848 PUBCHEM:(101353848) 2 538.287 330 5.504 731123870831949307 731117650314140186 2581 +1 1 0.148 0.148 -270.236 1.000 0.999 79.165 C19H23NO6 [M + H]+ C19H24NO6+ TUTHBEMXLNMINO InChI=1S/C19H23NO6/c1-22-14-8-13(9-15(10-14)23-2)19(21)20-11-12-6-16(24-3)18(26-5)17(7-12)25-4/h6-10H,11H2,1-5H3,(H,20,21) 3,5-dimethoxy-N-(3,4,5-trimethoxybenzyl)benzamide COC1=CC(=CC(=C1)C(=O)NCC2=CC(=C(C(=C2)OC)OC)OC)OC 2.500 2298947 SUPERNATURAL:(SN0360556);PUBCHEM:(2298947) 1048578 362.160 330 5.504 731123877228262940 731117650356083230 2582 +1 1 0.667 0.605 -29.231 1.000 1.000 173.524 C30H24O12 [M + H]+ C30H25O12+ NSEWTSAADLNHNH InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2 5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O 2.400 154828439;101165393;101181684;101376376;101488387;9872976;9877144;9938091;76955682;5089889;15983788;5281710;51012817;51027877;134715108;124143697;124164735;101693861;162897461;162897462;162897463;6325839;145709287;89909462;10415767;165366513;71511193;44566944;138857802;13556387;13556388;59904192;124025;122400215;122400216;71012040;71122402;44460468 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037655 HMDB0037656 HMDB0037657 HMDB0038716 HMDB0303616);BloodExposome:(5089889 134715108 124025);SUPERNATURAL:(SN0253845);MESH:(124025 5089889 5281710 6325839 9872976 44460468 89909462 134715108 138857802 145709287);FooDB:(FDB016777 FDB016779 FDB016780 FDB018124);PUBCHEM:(154828439 101165393 101181684 101376376 101488387 9872976 9877144 9938091 76955682 5089889 15983788 5281710 51012817 51027877 134715108 124143697 124164735 101693861 162897461 162897462 162897463 6325839 145709287 89909462 10415767 165366513 71511193 44566944 138857802 13556387 13556388 59904192 124025 122400215 122400216 71012040 71122402 44460468);GNPS:(CCMSLIB00003137008);COCONUT:(CNP0165094);CHEBI:(28472 191829 169780 191732);KEGG:(C10237);DSSTox:(DTXSID001100970 DTXSID00904175 DTXSID801100974);LOTUS:(Q105184979 Q105184986 Q105184980 Q105184987 Q105184981 Q105184984 Q105184988 Q105184985 Q7247550);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NSEWTSAADLNHNH-UHFFFAOYSA-N) 138301935998 577.135 330 5.506 731123973458180111 731117650398026274 2583 +1 1 0.166 0.166 -479.755 0.967 0.732 126.658 C35H46N2O9 [M + K]+ C35H46KN2O9+ LMFJLKUKHZAMEM InChI=1S/C35H46N2O9/c1-31(2)26-25(39)27(40)33(4)22(34(26)17-43-24(38)15-23(34)45-31)11-13-32(3)28(44-30(41)29-35(32,33)46-29)20-12-14-42-21(20)10-8-6-5-7-9-19-16-36-18-37-19/h12,18,21-23,26-29,40H,5-11,13-17H2,1-4H3 CC1(C2C(=O)C(C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=CCOC7CCCCCCC8=NC=NC8)C)C)O)C 1.800 163145676;163145677;163145678;163145679 COCONUT:(CNP0455172);PUBCHEM:(163145676 163145677 163145678 163145679) 2097154 677.283 330 5.507 731124093885036937 731117650439969318 2584 +1 1 0.041 0.041 -154.881 1.000 0.518 30.407 C22H36O11 [M + Na]+ C22H36NaO11+ XRWDATSBHNHGKZ InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.100 162905391;162905392;11213690;72753512 COCONUT:(CNP0173738);TeroMol:(TKC020992 TKC130331);SUPERNATURAL:(SN0438413);PUBCHEM:(162905391 162905392 11213690 72753512);LOTUS:(Q105340840) 279969794 499.216 330 5.507 731126065178569977 731117650477718058 2585 +1 1 0.134 0.134 -243.904 1.000 0.998 53.091 C22H36O12 [M + Na]+ C22H36NaO12+ HRICDPKQYMFUNE InChI=1S/C22H36O12/c1-10(2)5-4-6-11(3)7-14(24)34-22-20(30)18(28)16(26)13(33-22)9-31-21-19(29)17(27)15(25)12(8-23)32-21/h5,7,12-13,15-23,25-30H,4,6,8-9H2,1-3H3 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 3,7-dimethylocta-2,6-dienoate CC(=CCCC(=CC(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C -0.900 162989993;162989994 COCONUT:(CNP0262955);TeroMol:(TKC019348 TKC184388);SUPERNATURAL:(SN0133316);PUBCHEM:(162989993 162989994);LOTUS:(Q105032673) 279969794 515.211 330 5.507 731123883523913289 731117650553215538 2587 +1 1 0.647 0.827 -92.874 1.000 0.486 223.825 C22H36O12 [M + H3N + H]+ C22H40NO12+ URTXXFGOVQACIC InChI=1S/C22H36O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h10-11,13-18,20-21,23-29H,4-8H2,1-3H3 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 2,6,6-trimethylcyclohex-1-ene-1-carboxylate CC1=C(C(CCC1)(C)C)C(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.500 124905159;124905160;124905161;124905162;51694533;51694534;51694535;51694536;45783214;71552547 COCONUT:(CNP0177532);TeroMol:(TKC022172);SUPERNATURAL:(SN0378428);PUBCHEM:(124905159 124905160 124905161 124905162 51694533 51694534 51694535 51694536 45783214 71552547);LOTUS:(Q105278044);GNPS:(CCMSLIB00000849298 CCMSLIB00000852900);PUBMED:(null) 279973954 510.255 330 5.507 731124104567929248 731117650515466798 2586 +1 2 0.082 0.082 -716.718 0.436 0.519 121.789 C31H27N5O7 [M + H]+ C31H28N5O7+ JBVRJKUPBUZDDJ InChI=1S/C31H27N5O7/c1-41-21-10-6-9-19(14-21)28-33-16-22(32)30(39)36(28)17-26(37)34-24(13-18-7-4-3-5-8-18)27(38)29-35-23-15-20(31(40)42-2)11-12-25(23)43-29/h3-12,14-16,24H,13,17,32H2,1-2H3,(H,34,37) methyl 2-[(2S)-2-[[2-[5-amino-2-(3-methoxyphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate COC1=CC=CC(=C1)C2=NC=C(C(=O)N2CC(=O)NC(CC3=CC=CC=C3)C(=O)C4=NC5=C(O4)C=CC(=C5)C(=O)OC)N 3.400 9938207;44453160 MESH:(9938207 44453160);PUBCHEM:(9938207 44453160);PUBMED:(null) 70 582.201 331 5.509 731123949072496471 731117650595158582 2588 +1 1 0.054 0.054 -289.082 1.000 1.000 70.873 C27H36O15 [M + H]+ C27H37O15+ AEJMLRVPTZEQEF InChI=1S/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3 methyl 6-(acetyloxy)-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0.900 101021460;101021461;124528014;124767615;124767616;124767617;162968300;91725387;598308;443344;11887224;11887225;11887226;11887227;2752071 COCONUT:(CNP0239743);TeroMol:(TKC082328 TKC082331);CHEBI:(6514);LIPIDMAPS:(LMPR0102070030);SUPERNATURAL:(SN0003354);KEGG:(C11663);PUBCHEM:(101021460 101021461 124528014 124767615 124767616 124767617 162968300 91725387 598308 443344 11887224 11887225 11887226 11887227 2752071);DSSTox:(DTXSID40332074);LOTUS:(Q27107225) 139866407202 601.214 331 5.509 731123952637654909 731117650632907322 2589 +1 1 0.066 0.066 -112.142 1.000 0.500 111.592 C22H36O11 [M + H3N + H]+ C22H40NO11+ XRWDATSBHNHGKZ InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.100 162905391;162905392;11213690;72753512 COCONUT:(CNP0173738);TeroMol:(TKC020992 TKC130331);SUPERNATURAL:(SN0438413);PUBCHEM:(162905391 162905392 11213690 72753512);LOTUS:(Q105340840) 279969794 494.260 331 5.510 731123896052299395 731117650708404802 2591 +1 1 0.267 0.267 -91.382 0.957 0.500 150.342 C22H36O11 [M - H4O2 + H]+ C22H33O9+ XRWDATSBHNHGKZ InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.100 162905391;162905392;11213690;72753512 COCONUT:(CNP0173738);TeroMol:(TKC020992 TKC130331);SUPERNATURAL:(SN0438413);PUBCHEM:(162905391 162905392 11213690 72753512);LOTUS:(Q105340840) 279969794 441.213 331 5.510 731123962070644682 731117650670656062 2590 +1 1 0.633 0.633 -153.705 1.000 0.999 36.196 C20H31NO11 [M + H]+ C20H32NO11+ CLJDYHGZJILNHS InChI=1S/C20H31NO11/c21-6-5-9-1-3-10(4-2-9)29-19-17(28)15(26)18(12(8-23)31-19)32-20-16(27)14(25)13(24)11(7-22)30-20/h1-4,11-20,22-28H,5-8,21H2 (2R,4S,5R)-2-[(3R,4R,6S)-6-[4-(2-aminoethyl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC(=CC=C1CCN)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O -2.737 153457798 PUBCHEM:(153457798) 2 462.198 331 5.513 731123953279383443 731117650750347846 2592 +1 1 0.033 0.033 -278.741 1.000 0.229 137.757 C19H31NO11 [M + H]+ C19H32NO11+ VKPUKCUTYAXWQE InChI=1S/C19H31NO11/c1-11(21)20-16-18(30-14(4)24)17(29-13(3)23)15(10-28-12(2)22)31-19(16)27-9-8-26-7-6-25-5/h15-19H,6-10H2,1-5H3,(H,20,21) [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-methoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCCOCCOC)COC(=O)C)OC(=O)C)OC(=O)C -1.200 68231143;57076738 PUBCHEM:(68231143 57076738) 2 450.198 331 5.514 731123975484028965 731117650792290890 2593 +1 1 0.382 0.382 -324.220 1.000 1.000 115.681 C22H23NO8 [M + H]+ C22H24NO8+ HFGDOEGDRDVXPX InChI=1S/C22H23NO8/c1-23(25)8-7-11-9-14-20(30-10-29-14)21(28-4)15(11)17(23)18-12-5-6-13(26-2)19(27-3)16(12)22(24)31-18/h5-6,9,17-18H,7-8,10H2,1-4H3 Noscapine N-Oxide C[N+]1(CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3)[O-] 2.200 124803578;124803579;124803582;124803583;92171174;92171175;13996815;15813;41058;419988 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(124803578 124803579 124803582 124803583 92171174 92171175 13996815 15813 41058 419988);DSSTox:(DTXSID50171698 DTXSID50969496) 137506062338 430.151 331 5.514 731124032295876822 731117650830039630 2594 +1 1 0.423 0.532 -124.432 1.000 0.974 172.947 C20H27NO3 [M + H]+ C20H28NO3+ PXDVGFGXPVCNAB InChI=1S/C20H27NO3/c1-5-15-12-20(24-4)16(13-19(15)23-3)10-11-21-14-17-8-6-7-9-18(17)22-2/h6-9,12-13,21H,5,10-11,14H2,1-4H3 2-(2,5-Dimethoxy-4-ethylphenyl)-N-(2-methoxybenzyl)ethanamine CCC1=CC(=C(C=C1OC)CCNCC2=CC=CC=C2OC)OC 4.000 118796522 NORMAN:(NS00017235);BloodExposome:(118796522);PUBCHEM:(118796522);DSSTox:(DTXSID901014188) 137443409922 330.207 331 5.522 731123899156084384 731117650871982674 2595 +1 1 0.924 0.924 -46.629 1.000 1.000 73.224 C27H28O15 [M + H]+ C27H29O15+ ZALWWUJLKFBCQF InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32) Kaempferol 3-[6''-(3-Hydroxy-3-Methylglutaryl)Glucoside] CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O)O -0.300 23757216;162842786;162842787;125416093;125416094;126962574;129008845;54536966;54536967;44258857 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0103305);HMDB:(HMDB0041129);CHEBI:(192853);LIPIDMAPS:(LMPK12111785);SUPERNATURAL:(SN0465172);FooDB:(FDB021011);PUBCHEM:(23757216 162842786 162842787 125416093 125416094 126962574 129008845 54536966 54536967 44258857);DSSTox:(DTXSID901160442);LOTUS:(Q110204516);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(ZALWWUJLKFBCQF-UHFFFAOYSA-N) 140445220922 593.151 332 5.531 731123946216175424 731117650955868762 2597 +1 1 0.442 0.442 -99.745 1.000 1.000 99.799 C12H18O9 [M + H]+ C12H19O9+ CUMRMKXAXIEPPL InChI=1S/C12H18O9/c13-1-3-5(14)6(15)7(16)11(18-3)21-8-4-2-17-12(19-4)10-9(8)20-10/h3-16H,1-2H2 2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol C1C2C(C3C(O3)C(O1)O2)OC4C(C(C(C(O4)CO)O)O)O -2.700 147292670;88361687;88390925;122532643;122532657;138625154;138625155 PUBCHEM:(147292670 88361687 88390925 122532643 122532657 138625154 138625155) 2 307.103 332 5.531 731123964364928998 731117650993617502 2598 +1 1 0.433 0.433 -176.357 1.000 1.000 218.469 C21H29NO4 [M + H]+ C21H30NO4+ OXZMQFKVNVQMLI InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3 bis[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC 4.100 5714;5715 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0349881);CHEBI:(92116);SUPERNATURAL:(SN0278198);MESH:(5714);PUBCHEM:(5714 5715);DSSTox:(DTXSID50955556 DTXSID701008983);GNPS:(CCMSLIB00000085699);PUBMED:(null) 137458880614 360.217 332 5.533 731123910170326698 731117651035560546 2599 +1 1 0.026 0.026 -524.001 0.999 0.997 40.461 C17H22N2O5S [M + H]+ C17H23N2O5S+ HTEPICDCVMJOSJ InChI=1S/C17H22N2O5S/c1-2-3-12-24-14-4-6-15(7-5-14)25(22,23)13-17(16(20)19-21)8-10-18-11-9-17/h4-7,18,21H,8-13H2,1H3,(H,19,20) beta-Sulfone piperidine hydroxamate, 2a CC#CCOC1=CC=C(C=C1)S(=O)(=O)CC2(CCNCC2)C(=O)NO 0.400 44143475 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44143475);PUBMED:(null) 16777282 367.133 332 5.536 731123939207493393 731117651115252330 2601 +1 1 0.137 0.137 -223.939 1.000 0.427 130.988 C21H41NO8 [M + H]+ C21H42NO8+ ZDWINYFGDLOUFZ InChI=1S/C21H41NO8/c1-3-4-5-6-7-8-9-10-11-16(25)15(22-14(2)24)13-29-21-20(28)19(27)18(26)17(12-23)30-21/h15-21,23,25-28H,3-13H2,1-2H3,(H,22,24) CCCCCCCCCCC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C)O 1.800 164499252 PUBCHEM:(164499252) 2 436.291 332 5.536 731123969381316594 731117651153001070 2602 +1 1 0.735 0.799 -54.778 1.000 1.000 253.510 C19H30O7 [M + H]+ C19H31O7+ SZOPSAFLRCYJCX InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3 (6R,9S)-3-Oxo-Alpha-Ionol Beta-D-Glucoside CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C 0.000 154791031;21630888;101449893;38346679;38346683;9820702;163014446;163014440;163014441;163014442;163014443;163014444;163014445;101641608;101641609;44715458;131752058;73815024 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0289995);HMDB:(HMDB0036822);TeroMol:(TKC106672 TKC025174 TKC106673);CHEBI:(141407 169794);SUPERNATURAL:(SN0359544);FooDB:(FDB015770);PUBCHEM:(154791031 21630888 101449893 38346679 38346683 9820702 163014446 163014440 163014441 163014442 163014443 163014444 163014445 101641608 101641609 44715458 131752058 73815024);LOTUS:(Q105264300 Q105264304 Q105264301 Q105264303 Q105264302);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SZOPSAFLRCYJCX-UHFFFAOYSA-N) 867172474 371.207 332 5.537 731123917044790965 731117651232692854 2604 +1 1 0.237 0.237 -110.261 1.000 1.000 271.914 C13H20O2 [M + H]+ C13H21O2+ LFINYQLDKKVZCA InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,12H,7-8H2,1-4H3 3,3,5-trimethyl-4-(3-oxobut-1-en-1-yl)cyclohexan-1-one CC1CC(=O)CC(C1C=CC(=O)C)(C)C 1.900 21630917;135390877;137552078;73815041 COCONUT:(CNP0133015);TeroMol:(TKC025322);SUPERNATURAL:(SN0203939);PUBCHEM:(21630917 135390877 137552078 73815041);LOTUS:(Q105151027) 279969794 209.154 332 5.537 731123970274703357 731117651190749810 2603 +1 1 0.329 0.329 -158.904 1.000 1.000 63.420 C14H15NO3 [M + H]+ C14H16NO3+ ZOZBLVYNAYBARF InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3 1-[3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidin-2-one COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O 1.600 15165557;139699815 COCONUT:(CNP0267632);SUPERNATURAL:(SN0476353);PUBCHEM:(15165557 139699815);LOTUS:(Q105380789 Q105380790 Q105380791);PUBMED:(null) 271581250 246.113 332 5.537 731123952167892849 731117651274635898 2605 +1 1 0.329 0.329 -101.724 1.000 1.000 156.840 C11H10O4 [M + H]+ C11H11O4+ BAGLPQMEZKMPFS InChI=1S/C11H10O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h5-7,13H,1-2H3 (4-Hydroxy-3,5-dimethoxyphenyl)propynal COC1=CC(=CC(=C1O)OC)C#CC=O 1.600 90907923 PUBCHEM:(90907923);PUBMED:(null) 66 207.066 332 5.538 731123923021674177 731117651312384638 2606 +1 1 0.475 0.475 -215.855 1.000 1.000 71.504 C21H27NO4 [M + H]+ C21H28NO4+ KGPAYJZAMGEDIQ InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 Laudanosine CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC 3.700 6957955;6957956;978314;131668300;24180313;15548;73397;78429275 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030213);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(15548 73397);SUPERNATURAL:(SN0185084);MESH:(15548 73397);FooDB:(FDB002032);PUBCHEM:(6957955 6957956 978314 131668300 24180313 15548 73397 78429275);GNPS:(CCMSLIB00000080374);COCONUT:(CNP0236332);NORMAN:(NS00002032);METACYC:(CPD-15741);PLANTCYC:(CPD-15741);CHEBI:(136734 134210 6389 91599);KEGG:(C09558);DSSTox:(DTXSID30878577);LOTUS:(Q105140900 Q408074);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KGPAYJZAMGEDIQ-UHFFFAOYSA-N) 138369440126 358.202 332 5.538 731123931431253719 731117651354327682 2607 +1 1 0.194 0.194 -354.036 0.998 0.962 55.928 C23H29NO10 [M + H]+ C23H30NO10+ FNYPZWBJPFEVFN InChI=1S/C23H29NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-7,10,12,14-15,17-20,22-23,25-29H,1,8-9,11H2/p+1 3-ethenyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=C[N+](=CC=C3)CCO -0.800 76372244;76372245;56598336;56598337 TeroMol:(TKC020842);CHEBI:(69647);SUPERNATURAL:(SN0090837);PUBCHEM:(76372244 76372245 56598336 56598337);LOTUS:(Q110172877 Q27137988);PUBMED:(null) 277872738 480.187 332 5.539 731123933675206381 731117651396270726 2608 +1 1 0.188 0.188 -218.180 1.000 0.995 113.074 C19H27NO11 [M + H]+ C19H28NO11+ YEFUVRSZAHTXCA InChI=1S/C19H27NO11/c20-17(27)16(8-4-2-1-3-5-8)31-19-15(26)13(24)12(23)10(30-19)7-29-18-14(25)11(22)9(21)6-28-18/h1-5,9-16,18-19,21-26H,6-7H2,(H2,20,27) 2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetamide C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C3=CC=CC=C3)C(=O)N)O)O)O)O)O)O -3.500 77634301;69243427;10503483 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0293264);HMDB:(HMDB0031697);CHEBI:(178158);SUPERNATURAL:(SN0448012);PUBCHEM:(77634301 69243427 10503483);LOTUS:(Q105347212);PUBCHEMANNOTATIONDRUG 321912874 446.166 332 5.540 731123940138628893 731117651434019466 2609 +1 1 0.142 0.142 -370.509 0.999 0.468 142.626 C17H23NO11 [M + H]+ C17H24NO11+ AEDORKVKMIVLBW InChI=1S/C17H23NO11/c1-7-13(23)9(4-19)8(3-18-7)5-28-17-16(26)15(25)14(24)10(29-17)6-27-12(22)2-11(20)21/h3,10,14-17,19,23-26H,2,4-6H2,1H3,(H,20,21) MG-Pyridoxine CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O -2.200 134611754;127221 BloodExposome:(127221);MESH:(127221 134611754);PUBCHEM:(134611754 127221);DSSTox:(DTXSID40912870);PUBMED:(null) 137443147846 418.135 332 5.541 731123959130437551 731117651475962510 2610 +1 1 0.073 0.073 -147.857 0.999 0.333 136.173 C9H14O9 [M - H4O2 + H]+ C9H11O7+ GUQMPPLWSUOXAK InChI=1S/C9H14O9/c1-2(7(12)13)17-5-3(10)4(11)9(16)18-6(5)8(14)15/h2-6,9-11,16H,1H3,(H,12,13)(H,14,15) 3-(1-carboxyethoxy)-4,5,6-trihydroxyoxane-2-carboxylic acid CC(C(=O)O)OC1C(C(C(OC1C(=O)O)O)O)O -2.400 163023456;163023457 COCONUT:(CNP0300484);SUPERNATURAL:(SN0115765);PUBCHEM:(163023456 163023457) 3145730 231.050 332 5.541 731123945331177258 731117651517905554 2611 +1 1 0.079 0.079 -203.531 1.000 1.000 91.729 C17H20O11 [M + H]+ C17H21O11+ RSBWLEXQDHBTOY InChI=1S/C17H20O11/c1-7(19)25-14-13(22)11(6-18)28-17(15(14)26-8(2)20)27-10-5-3-4-9(21)12(10)16(23)24/h3-5,11,13-15,17-18,21-22H,6H2,1-2H3,(H,23,24) 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoic acid CC(=O)OC1C(C(OC(C1OC(=O)C)OC2=CC=CC(=C2C(=O)O)O)CO)O 0.600 101482753;162872990 COCONUT:(CNP0137778);SUPERNATURAL:(SN0333762);PUBCHEM:(101482753 162872990);LOTUS:(Q105244528) 271581186 401.109 333 5.542 731123946916624204 731117651555654294 2612 +1 1 0.099 0.099 -136.736 1.000 0.500 108.652 C9H14O9 [M - H2O + H]+ C9H13O8+ OHOQATLPDOXOOC InChI=1S/C9H14O9/c10-4(11)1-5(12)17-2-3-6(13)7(14)8(15)9(16)18-3/h3,6-9,13-16H,1-2H2,(H,10,11) 6-O-(2-Carboxyacetyl)-beta-D-glucopyranose C(C1C(C(C(C(O1)O)O)O)O)OC(=O)CC(=O)O -2.900 14539316;14539317;122210997 CHEBI:(189761);PUBCHEM:(14539316 14539317 122210997) 34 249.061 333 5.543 731123952121755492 731117651635346078 2614 +1 1 0.031 0.057 -194.663 1.000 1.000 64.301 C17H20O11 [M + Na]+ C17H20NaO11+ SVMPWPWAQOHKHG InChI=1S/C17H20O11/c1-25-8-5-7(3-4-10(18)19)6-9(26-2)14(8)27-17-13(22)11(20)12(21)15(28-17)16(23)24/h3-6,11-13,15,17,20-22H,1-2H3,(H,18,19)(H,23,24) 6-[4-(2-carboxyeth-1-en-1-yl)-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid COC1=CC(=CC(=C1OC2C(C(C(C(O2)C(=O)O)O)O)O)OC)C=CC(=O)O -0.100 162961900;162961901;156960854;91135424 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0233092);HMDB:(HMDB0240383 HMDB0240557);SUPERNATURAL:(SN0356450);FooDB:(FDB093755);PUBCHEM:(162961900 162961901 156960854 91135424);PUBMED:(null) 556793930 423.091 333 5.543 731123964314597339 731117651673094818 2615 +1 1 0.076 0.076 -369.957 0.730 0.838 73.305 C17H28N4O3 [M + Na]+ C17H28N4NaO3+ UDIPLAYWDMWKTH InChI=1S/C17H28N4O3/c1-13(22)21-6-4-14(5-7-21)18-17(11-23-12-17)9-15-8-16(24-19-15)10-20(2)3/h8,14,18H,4-7,9-12H2,1-3H3 1-(4-{[3-({5-[(dimethylamino)methyl]-1,2-oxazol-3-yl}methyl)oxetan-3-yl]amino}piperidin-1-yl)ethan-1-one CC(=O)N1CCC(CC1)NC2(COC2)CC3=NOC(=C3)CN(C)C -0.300 56775426 COCONUT:(CNP0127693);SUPERNATURAL:(SN0367415);PUBCHEM:(56775426);PUBMED 3145794 359.206 333 5.544 731123952973199240 731117651710843558 2616 +1 5 0.080 0.080 -174.225 0.061 0.080 30.169 C16H16N4O7S2 [M + Na]+ C16H16N4NaO7S2+ MKRKWZSNHWGLIJ InChI=1S/C16H16N4O7S2/c1-7(21)27-3-8-4-29-15-11(14(23)20(15)12(8)16(24)25)18-13(22)10(19-26-2)9-5-28-6-17-9/h5-6,11,15H,3-4H2,1-2H3,(H,18,22)(H,24,25) (6R,7R)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC=N3)SC1)C(=O)O -0.358 162239229;54077428;88714485;88714489 PUBCHEM:(162239229 54077428 88714485 88714489) 2 463.036 333 5.545 731123988243101779 731117651748592298 2617 +1 1 0.299 0.299 -156.867 1.000 0.999 92.081 C17H20O9 [M + H]+ C17H21O9+ VONASDRBHYOVIB InChI=1S/C17H20O9/c1-22-17-16(21)15(20)14(19)12(26-17)7-23-13(18)5-3-9-2-4-10-11(6-9)25-8-24-10/h2-6,12,14-17,19-21H,7-8H2,1H3 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate COC1C(C(C(C(O1)COC(=O)C=CC2=CC3=C(C=C2)OCO3)O)O)O -0.100 72192576 PUBCHEM:(72192576) 2 369.119 333 5.546 731124002507929713 731117651786341038 2618 +1 1 0.715 0.715 -93.403 1.000 1.000 67.283 C16H17NO5 [M + H]+ C16H18NO5+ JJKQRSNEGCOSOC InChI=1S/C16H17NO5/c1-21-12-9-11(10-13(22-2)16(12)20)6-7-15(19)17-8-4-3-5-14(17)18/h3,5-7,9-10,20H,4,8H2,1-2H3 4'-Desmethylpiplartine COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCC=CC2=O 1.700 15463390;145709335;73195532 COCONUT:(CNP0223539);SUPERNATURAL:(SN0167096);PUBCHEM:(15463390 145709335 73195532);LOTUS:(Q105129704 Q105129703);PUBMED:(null);KNAPSACK:(JJKQRSNEGCOSOC-UHFFFAOYSA-N) 271581266 304.119 333 5.546 731123959763777470 731117651861838514 2619 +1 1 0.128 0.281 -89.327 1.000 1.000 155.298 C26H28O13 [M + H]+ C26H29O13+ NZZNHGSHLAHPCG InChI=1S/C26H28O13/c27-7-13-18(31)21(34)23(36)26(39-13)16-20(33)15(25-22(35)17(30)11(29)8-37-25)19(32)14-10(28)6-12(38-24(14)16)9-4-2-1-3-5-9/h1-6,11,13,17-18,21-23,25-27,29-36H,7-8H2 5,7-dihydroxy-2-phenyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O -1.800 21722008;129716225;46836189;133562412;44257618;73829976 COCONUT:(CNP0282761);LIPIDMAPS:(LMPK12110139);SUPERNATURAL:(SN0259796);PUBCHEM:(21722008 129716225 46836189 133562412 44257618 73829976);LOTUS:(Q105188541) 2419064834 549.161 333 5.547 731124498761204263 731117651937335990 2621 +1 1 0.189 0.189 -414.689 0.999 0.999 147.508 C36H53N7O12 [M + Na]+ C36H53N7NaO12+ PXTJERZBEXVLPX InChI=1S/C36H53N7O12/c1-5-19(2)31(42-34(53)28-7-6-16-43(28)36(55)26(38-21(4)46)17-22-8-10-23(47)11-9-22)35(54)40-24(12-14-29(37)48)32(51)39-25(13-15-30(49)50)33(52)41-27(18-44)20(3)45/h8-11,18-20,24-28,31,45,47H,5-7,12-17H2,1-4H3,(H2,37,48)(H,38,46)(H,39,51)(H,40,54)(H,41,52)(H,42,53)(H,49,50) Ac-Tyr-Pro-Ile-Gln-Glu-Thr-al CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(C=O)C(C)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C -1.200 448191 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(448191) 16777218 798.367 333 5.550 731124625613735106 731117651983473338 2623 +1 1 0.110 0.110 -174.671 1.000 1.000 143.843 C22H34O11 [M + H]+ C22H35O11+ NDXNDFZNVKUPCJ InChI=1S/C22H34O11/c1-4-11(2)6-5-7-12(3)10-30-21-19(29)17(27)20(14(9-24)32-21)33-22-18(28)16(26)15(25)13(8-23)31-22/h4-7,13-29H,1-2,8-10H2,3H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyl-6-methylideneocta-2,4,7-trienoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CC=CC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.600 60138497;90917949 PUBCHEM:(60138497 90917949) 2 475.218 333 5.553 731124037589088503 731117652063165122 2625 +1 1 -Infinity -Infinity -414.650 0.995 0.979 79.266 C22H26N3O5 [M + H]+ C22H27N3O5+ BLEMTGOPFZBBEV InChI=1S/C22H26N3O5/c1-21(2)13-16(14-22(3,4)25(21)29)23-20(26)11-9-18-8-10-19(30-18)15-6-5-7-17(12-15)24(27)28/h5-12,16H,13-14H2,1-4H3,(H,23,26) (E)-2,2,6,6-tetramethyl-4-(3-(5-(3-nitrophenyl)furan-2-yl)acrylamido)piperidin-1-olate CC1(CC(CC(N1[O])(C)C)NC(=O)C=CC2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-])C 3.600 16220827 PUBCHEM:(16220827);PUBMED 66 413.193 333 5.554 731124009227204767 731117652138662598 2626 +1 1 -Infinity -Infinity -454.560 1.000 0.554 134.729 C28H49NO16 [M + H]+ C28H50NO16+ GRJBJBCEVZVYDG InChI=1S/C28H49NO16/c1-13-19(34)22(37)24(39)27(42-13)45-25-23(38)21(36)15(11-30)43-28(25)44-16-12-41-26(18(20(16)35)29-14(2)31)40-10-8-6-4-3-5-7-9-17(32)33/h13,15-16,18-28,30,34-39H,3-12H2,1-2H3,(H,29,31)(H,32,33) 9-[4-O-[2-O-(alpha-L-Fucopyranosyl)-beta-D-galactopyranosyl]-2-(acetylamino)-2-deoxy-beta-D-xylopyranosyloxy]nonanoic acid CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)NC(=O)C)OCCCCCCCCC(=O)O)CO)O)O)O)O)O -2.500 102269917 PUBCHEM:(102269917) 2 656.313 333 5.555 731123970438281219 731117652176411338 2628 +1 1 0.056 0.056 -226.507 1.000 1.000 92.938 C25H24O14 [M + H]+ C25H25O14+ ZBHGBXSLAYEIOE InChI=1S/C25H24O14/c1-35-24-14(38-25-23(34)22(33)20(31)15(39-25)9-37-17(29)7-16(27)28)6-13-18(21(24)32)19(30)12(8-36-13)10-2-4-11(26)5-3-10/h2-6,8,15,20,22-23,25-26,31-34H,7,9H2,1H3,(H,27,28) 6"-O-molonyltectoridin COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O 0.600 135398025;135398026 METACYC:(CPD-21640);PUBCHEM:(135398025 135398026) 2050 549.125 333 5.556 731124273472552252 731117652218354382 2629 +1 1 0.247 0.247 -198.429 1.000 1.000 125.308 C27H28O14 [M + H]+ C27H29O14+ FUKCNWJCRSRWIJ InChI=1S/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33) Vitexin 6''-(3-Hydroxy-3-Methylglutarate) CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O)O -0.800 101660210;74977449;162884915;162884916;44257690 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0151228);HMDB:(HMDB0041199);CHEBI:(186024);LIPIDMAPS:(LMPK12110234);SUPERNATURAL:(SN0095808);FooDB:(FDB021098);PUBCHEM:(101660210 74977449 162884915 162884916 44257690);DSSTox:(DTXSID601104049);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(FUKCNWJCRSRWIJ-UHFFFAOYSA-N) 140176785466 577.156 334 5.559 731124074624792935 731117652293851862 2631 +1 1 0.210 0.210 -350.326 1.000 1.000 68.088 C27H24O16 [M + H]+ C27H25O16+ FYXSNZOHHSEKPD InChI=1S/C27H24O16/c28-12-3-1-11(2-4-12)25-17(7-14-15(30)5-13(29)6-16(14)40-25)41-27-24(38)26(43-22(36)9-20(33)34)23(37)18(42-27)10-39-21(35)8-19(31)32/h1-7,18,23-24,26-27,37-38H,8-10H2,(H4-,28,29,30,31,32,33,34)/p+1 Pelargonidin 3-O-3'',6''-O-dimalonylglucoside C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)OC(=O)CC(=O)O)O)O)O)O 1.173 23724696 METACYC:(CPD-16544);CHEBI:(80424);KEGG:(C16288);PUBCHEM:(23724696) 2338 605.115 334 5.559 731124338744311403 731117652331600602 2632 +1 1 0.060 0.060 -339.661 1.000 0.983 58.695 C18H35NO7 [M + H]+ C18H36NO7+ ZSPOMVMMJMVHAN InChI=1S/C18H35NO7/c1-2-3-4-5-6-7-8-9-13(22)10-16(24)19-14(11-20)17(25)18(26)15(23)12-21/h11,13-15,17-18,21-23,25-26H,2-10,12H2,1H3,(H,19,24) 2-(3-Hydroxydodecanoylamino)-2-deoxyglucose CCCCCCCCCC(CC(=O)NC(C=O)C(C(C(CO)O)O)O)O 0.400 14443539;130235 MESH:(130235);PUBCHEM:(14443539 130235);DSSTox:(DTXSID50924904);PUBMED:(null) 137438953542 378.249 334 5.560 731124010980423850 731117652411292386 2634 +1 1 0.938 0.938 -75.990 0.999 0.989 99.478 C16H18N2O3 [M + H]+ C16H19N2O3+ GCEWZHZOKCEERL InChI=1S/C16H18N2O3/c1-20-14-6-5-12(10-15(14)21-2)7-9-18-16(19)13-4-3-8-17-11-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,19) N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide COC1=C(C=C(C=C1)CCNC(=O)C2=CN=CC=C2)OC 2.000 2168362 COCONUT:(CNP0395377);SUPERNATURAL:(SN0101733);PUBCHEM:(2168362);DSSTox:(DTXSID601208388);PUBMED:(null) 137442099266 287.140 334 5.560 731124017640978613 731117652486789866 2636 +1 1 0.379 0.692 -185.790 1.000 1.000 81.326 C27H28O14 [M + Na]+ C27H28NaO14+ WWGLAVUKYJELNJ InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32) Chamaemeloside CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O -0.100 67542090;163007175;163007176;101688668;59492121;10325817;44257857 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0041459);LIPIDMAPS:(LMPK12110401);SUPERNATURAL:(SN0421682);MESH:(44257857 59492121 101688668);FooDB:(FDB021416);PUBCHEM:(67542090 163007175 163007176 101688668 59492121 10325817 44257857);COCONUT:(CNP0281725);CHEBI:(186093);DSSTox:(DTXSID801317262);LOTUS:(Q110186275 Q105314001 Q105313998);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WWGLAVUKYJELNJ-UHFFFAOYSA-N) 140445220990 599.138 334 5.560 731124305974214064 731117652444846822 2635 +1 1 0.085 0.085 -241.958 1.000 0.999 87.926 C20H26N2O5 [M + H]+ C20H27N2O5+ UERHXBASNAYQID InChI=1S/C20H26N2O5/c23-17(13-15-7-3-1-4-8-15)21-12-11-19(25)27-14-18(24)22-20(26)16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,21,23)(H,22,24,26) [2-(Cyclohexanecarbonylamino)-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate C1CCC(CC1)C(=O)NC(=O)COC(=O)CCNC(=O)CC2=CC=CC=C2 2.200 55508516 PUBCHEM:(55508516) 2 375.192 334 5.561 731124044182534425 731117652524538606 2637 +1 1 0.064 0.173 -297.052 1.000 0.710 104.808 C26H35NO11 [M + H]+ C26H36NO11+ BAMBZZTUDRDYEE InChI=1S/C26H35NO11/c1-4-13-15(8-17-14-9-18(29)19(34-2)7-12(14)5-6-27-17)16(24(33)35-3)11-36-25(13)38-26-23(32)22(31)21(30)20(10-28)37-26/h4,7,9,11,13,15,17,20-23,25-32H,1,5-6,8,10H2,2-3H3 6-O-methyl-N-deacetylisoipecoside COC1=C(C=C2C(NCCC2=C1)CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O 0.100 90658977;90658978 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD-14812);PLANTCYC:(CPD-14812);CHEBI:(176954);KEGG:(C21566);PUBCHEM:(90658977 90658978);PUBCHEMANNOTATIONDRUG:(null) 50465058 538.229 334 5.563 731124324408180309 731117652562287346 2638 +1 1 0.025 0.025 -670.316 1.000 1.000 52.465 C26H34N4O10S [M + H]+ C26H35N4O10S+ QZVREUUCWLULJM InChI=1S/C26H34N4O10S/c31-22(32)11-28(12-23(33)34)19(9-17-5-7-18(8-6-17)27-16-41)10-29(13-24(35)36)20-3-1-2-4-21(20)30(14-25(37)38)15-26(39)40/h5-8,19-21H,1-4,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40) Chx-A dtpa C1CCC(C(C1)N(CC(CC2=CC=C(C=C2)N=C=S)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O -3.800 134554314;101622085;162704081;15045031;15045032;15045033;59227296;164445 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0250219);BloodExposome:(164445 59227296);MESH:(164445 59227296);PUBCHEM:(134554314 101622085 162704081 15045031 15045032 15045033 59227296 164445);DSSTox:(DTXSID80931449);PUBMED:(null) 137459925070 595.208 334 5.563 731124083726432638 731117652600036086 2639 +1 3 0.040 0.040 -239.660 0.178 0.083 51.468 C24H15N3O6 [M + H]+ C24H16N3O6+ MSFXUHUYNSYIDR InChI=1S/C24H15N3O6/c28-22(29)16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)23(30)31)27-21(26-19)15-5-11-18(12-6-15)24(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33) 4-[4,6-Bis(4-carboxylatophenyl)-1,3,5-triazin-2-yl]benzoate C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O 3.500 40425362;5014714 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(40425362 5014714);DSSTox:(DTXSID90407529);PUBMED:(null) 137506062402 442.104 334 5.565 731124133772868062 731117652646173434 2640 +1 1 0.661 0.661 -110.216 1.000 1.000 188.969 C12H12O4 [M + H]+ C12H13O4+ KVRKWGMQOATVAE InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3 7,8-dimethoxy-4-methyl-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2OC)OC 1.800 390797 COCONUT:(CNP0345179);PUBCHEM:(390797);PUBMED:(null) 2097218 221.081 334 5.565 731124121156401583 731117652688116478 2641 +1 1 0.303 0.303 -184.941 1.000 1.000 82.172 C20H25NO3 [M + H]+ C20H26NO3+ LZJWNVLTWYMMDJ InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC 3.700 821338;12655727;11067397;259676 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0161961);HMDB:(HMDB0030355);BloodExposome:(259676 821338);CHEBI:(182691 172557);SUPERNATURAL:(SN0219549);MESH:(259676 821338);PUBCHEM:(821338 12655727 11067397 259676);DSSTox:(DTXSID001117672 DTXSID00205619 DTXSID60928534);LOTUS:(Q105159927 Q83079230);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LZJWNVLTWYMMDJ-UHFFFAOYSA-N) 137765060734 328.191 334 5.566 731124019998177472 731117652734253826 2642 +1 1 0.581 0.776 -30.022 1.000 1.000 205.496 C27H30O14 [M + H]+ C27H31O14+ SLVXPCHHHTVCHF InChI=1S/C27H30O14/c28-7-12-17(31)21(35)23(37)26(40-12)15-19(33)14-10(30)6-11(9-4-2-1-3-5-9)39-25(14)16(20(15)34)27-24(38)22(36)18(32)13(8-29)41-27/h1-6,12-13,17-18,21-24,26-29,31-38H,7-8H2 5,7-dihydroxy-2-phenyl-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O -1.900 102275667;162996009;162996010;162996011;162996012;162996013;44715503 COCONUT:(CNP0269376);SUPERNATURAL:(SN0349091);PUBCHEM:(102275667 162996009 162996010 162996011 162996012 162996013 44715503);LOTUS:(Q105255677);GNPS:(CCMSLIB00000847988 CCMSLIB00000845762) 271585282 579.172 334 5.567 731124202005805865 731117652776196870 2643 +1 1 0.258 0.258 -212.958 1.000 1.000 86.697 C33H38O18 [M + H]+ C33H39O18+ HJERPRJJPPOOLZ InChI=1S/C33H38O18/c1-11-22(39)26(43)28(45)31(49-11)20-24(41)19-14(35)7-15(12-3-5-13(34)6-4-12)50-30(19)21(25(20)42)32-29(46)27(44)23(40)16(51-32)10-48-18(38)9-33(2,47)8-17(36)37/h3-7,11,16,22-23,26-29,31-32,34,39-47H,8-10H2,1-2H3,(H,36,37) 6'''-(3-Hydroxy-3-Methylglutaroyl)Isoviolanthin CC1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)O)O)O -2.700 127043393;163104275;74977447;44257688 COCONUT:(CNP0424552);CHEBI:(185719);LIPIDMAPS:(LMPK12110232);SUPERNATURAL:(SN0127126);PUBCHEM:(127043393 163104275 74977447 44257688);LOTUS:(Q115785090);PUBMED;KNAPSACK:(HJERPRJJPPOOLZ-UHFFFAOYSA-N) 2419064946 723.214 334 5.568 731124374781771479 731117652818139914 2644 +1 1 0.221 0.221 -163.099 1.000 0.707 50.797 C22H34O11 [M + Na]+ C22H34NaO11+ NDXNDFZNVKUPCJ InChI=1S/C22H34O11/c1-4-11(2)6-5-7-12(3)10-30-21-19(29)17(27)20(14(9-24)32-21)33-22-18(28)16(26)15(25)13(8-23)31-22/h4-7,13-29H,1-2,8-10H2,3H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyl-6-methylideneocta-2,4,7-trienoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CC=CC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.600 60138497;90917949 PUBCHEM:(60138497 90917949) 2 497.200 334 5.570 731124053003155748 731117652860082958 2645 +1 1 0.143 0.169 -227.250 0.827 0.851 49.111 C24H19NO5 [M + K]+ C24H19KNO5+ QSTDCUDWPAWDAK InChI=1S/C24H19NO5/c1-15-23(16-5-3-2-4-6-16)24(28)20-12-11-19(13-21(20)30-15)29-14-22(27)25-17-7-9-18(26)10-8-17/h2-13,26H,14H2,1H3,(H,25,27) N-(4-hydroxyphenyl)-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC(=O)NC3=CC=C(C=C3)O)C4=CC=CC=C4 4.100 17591810 COCONUT:(CNP0154029);SUPERNATURAL:(SN0314225);PUBCHEM:(17591810) 3145730 440.089 334 5.570 731124152081005175 731117652897831698 2646 +1 1 0.549 0.562 -54.642 1.000 1.000 250.216 C25H40O12 [M + H]+ C25H41O12+ WDNYAORDIIYQKT InChI=1S/C25H40O12/c1-11-7-13(27)8-25(3,4)14(11)6-5-12(2)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h5-7,12,14-24,26,28-33H,8-10H2,1-4H3 Macarangioside E CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C -2.100 102481733 TeroMol:(TKC025181 TKC025178);SUPERNATURAL:(SN0407411);PUBCHEM:(102481733);LOTUS:(Q105302561) 277872642 533.260 334 5.570 731124162155723439 731117652943969046 2647 +1 1 0.115 0.115 -275.800 0.997 0.933 113.355 C21H26N2O3 [M + H]+ C21H27N2O3+ SDZYPJCYCAREFM InChI=1S/C21H26N2O3/c24-19(15-22-20(25)13-11-17-7-3-1-4-8-17)16-23-21(26)14-12-18-9-5-2-6-10-18/h1-10,19,24H,11-16H2,(H,22,25)(H,23,26) Benzenepropanamide, N,N'-(2-hydroxy-1,3-propanediyl)bis- C1=CC=C(C=C1)CCC(=O)NCC(CNC(=O)CCC2=CC=CC=C2)O 2.000 3071718 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3071718);DSSTox:(DTXSID00160658) 137506062338 355.202 334 5.571 731124631808722136 731117653040438046 2649 +1 1 0.300 0.300 -159.759 1.000 0.924 121.804 C16H12N2O3 [M + H]+ C16H13N2O3+ OUGQQERBJUGIMD InChI=1S/C16H12N2O3/c19-13-7-3-1-5-11(13)9-10-15-17-16(21-18-15)12-6-2-4-8-14(12)20/h1-10,19-20H 6-[2-[5-(6-Oxo-1-cyclohexa-2,4-dienylidene)-1,2,4-oxadiazolidin-3-ylidene]ethylidene]-1-cyclohexa-2,4-dienone C1=CC=C(C(=C1)C=CC2=NOC(=N2)C3=CC=CC=C3O)O 3.400 135460532;2928679 CHEBI:(93245);PUBCHEM:(135460532 2928679);PUBMED:(null) 98 281.093 334 5.572 731124168749169360 731117653086575394 2650 +1 1 0.184 0.184 -227.847 1.000 1.000 147.157 C16H12N2O5 [M + H]+ C16H13N2O5+ SJDGRTMTYKBVPL InChI=1S/C16H12N2O5/c19-14-8-13(15(20)18(14)9-10-4-3-7-23-10)17-12-6-2-1-5-11(12)16(21)22/h1-8,17H,9H2,(H,21,22) 2-({1-[(furan-2-yl)methyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}amino)benzoic acid C1=CC=C(C(=C1)C(=O)O)NC2=CC(=O)N(C2=O)CC3=CC=CO3 1.900 16647902 COCONUT:(CNP0395206);SUPERNATURAL:(SN0346907);PUBCHEM:(16647902) 3145730 313.083 335 5.576 731124642604860697 731117653136907046 2651 +1 1 0.810 0.886 -25.014 0.969 0.370 146.277 C27H30O14 [M + Na]+ C27H30NaO14+ SLVXPCHHHTVCHF InChI=1S/C27H30O14/c28-7-12-17(31)21(35)23(37)26(40-12)15-19(33)14-10(30)6-11(9-4-2-1-3-5-9)39-25(14)16(20(15)34)27-24(38)22(36)18(32)13(8-29)41-27/h1-6,12-13,17-18,21-24,26-29,31-38H,7-8H2 5,7-dihydroxy-2-phenyl-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O -1.900 102275667;162996009;162996010;162996011;162996012;162996013;44715503 COCONUT:(CNP0269376);SUPERNATURAL:(SN0349091);PUBCHEM:(102275667 162996009 162996010 162996011 162996012 162996013 44715503);LOTUS:(Q105255677);GNPS:(CCMSLIB00000847988 CCMSLIB00000845762) 271585282 601.154 335 5.577 731124064692681042 731117653178850090 2652 +1 1 0.532 0.641 -65.318 1.000 0.999 121.382 C28H32O15 [M + H]+ C28H33O15+ ZYZBKQUODPQPOK InChI=1S/C28H32O15/c1-40-10-4-2-9(3-5-10)12-6-11(31)15-20(34)16(27-24(38)22(36)18(32)13(7-29)42-27)21(35)17(26(15)41-12)28-25(39)23(37)19(33)14(8-30)43-28/h2-6,13-14,18-19,22-25,27-30,32-39H,7-8H2,1H3 5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O -1.900 162467884;162903314;162903315 COCONUT:(CNP0171577);SUPERNATURAL:(SN0484095);PUBCHEM:(162467884 162903314 162903315) 3145730 609.182 335 5.578 731124149858024033 731117653220793134 2653 +1 1 0.278 0.278 -140.919 1.000 0.990 121.368 C16H12N2O6 [M + H]+ C16H13N2O6+ ZWIKJXQWYLXXOG InChI=1S/C16H12N2O6/c19-13(17-11-7-3-1-5-9(11)15(21)22)14(20)18-12-8-4-2-6-10(12)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24) Anthranilic acid, N,N'-oxalyldi- C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)NC2=CC=CC=C2C(=O)O 2.500 3053334 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3053334);DSSTox:(DTXSID40990052) 137506062338 329.078 335 5.579 731124169097296602 731117653304679222 2655 +1 1 0.018 0.018 -329.876 1.000 1.000 37.989 C24H29NO13 [M + Na]+ C24H29NNaO13+ JGGNFWFZQFVGMJ InChI=1S/C24H29NO13/c1-12(26)33-11-18-19(34-13(2)27)20(35-14(3)28)21(36-15(4)29)23(37-18)38-24(32)25-17(22(30)31)10-16-8-6-5-7-9-16/h5-9,17-21,23H,10-11H2,1-4H3,(H,25,32)(H,30,31) (2S)-3-phenyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycarbonylamino]propanoic acid CC(=O)OCC1C(C(C(C(O1)OC(=O)NC(CC2=CC=CC=C2)C(=O)O)OC(=O)C)OC(=O)C)OC(=O)C 0.577 11489565 PUBCHEM:(11489565) 2 562.154 335 5.583 731124025421412555 731117653346622266 2656 +1 1 0.136 0.136 -691.861 1.000 0.989 45.727 C26H35NO12 [M + H]+ C26H36NO12+ CGXWHRBULBGYJY InChI=1S/C26H35NO12/c1-3-36-19(31)5-4-13-8-15-16(14-9-18(30)27-10-14)12-37-22(15)23(35-2)21(13)39-25-26(34,6-7-28)24(33)20(32)17(11-29)38-25/h8,12,14,17,20,24-25,28-29,32-34H,3-7,9-11H2,1-2H3,(H,27,30) ethyl 3-[7-methoxy-3-(5-oxopyrrolidin-3-yl)-6-{[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl]propanoate CCOC(=O)CCC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)(CCO)O)OC)OC=C2C4CC(=O)NC4 -0.300 163051223;163051224;163051225 COCONUT:(CNP0334909);SUPERNATURAL:(SN0045466);PUBCHEM:(163051223 163051224 163051225) 3145730 554.224 335 5.585 731124032685947105 731117653384371006 2657 +1 1 0.242 0.242 -403.956 0.951 0.958 66.516 C28H37NO14 [M + H]+ C28H38NO14+ SHKXVSLYKOMFNL InChI=1S/C28H37NO14/c1-2-18-19(4-3-15-9-16(25(37)38)11-29(10-15)6-7-30)20(26(39)40-8-5-17(33)12-31)14-41-27(18)43-28-24(36)23(35)22(34)21(13-32)42-28/h2-4,9-11,14,17-19,21-24,27-28,30-36H,1,5-8,12-13H2/p+1 C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OCCC(CO)O)C=CC3=CC(=C[N+](=C3)CCO)C(=O)O -1.186 TeroMol:(TKC204055) 8388608 612.230 335 5.586 731124035441604844 731117653422119746 2658 +1 1 0.813 0.813 -300.437 1.000 1.000 116.287 C20H29N3O3 [M + H]+ C20H30N3O3+ YYPQWZQXPTVJCT InChI=1S/C20H29N3O3/c1-5-18(24)26-12-15(23-20(25)19(21-4)13(2)3)10-14-11-22-17-9-7-6-8-16(14)17/h6-9,11,13,15,19,21-22H,5,10,12H2,1-4H3,(H,23,25) Propionylvalindomycin CCC(=O)OCC(CC1=CNC2=CC=CC=C21)NC(=O)C(C(C)C)NC 3.000 162814632;139591557 COCONUT:(CNP0071900);SUPERNATURAL:(SN0463788);PUBCHEM:(162814632 139591557);LOTUS:(Q105368835) 271581186 360.229 335 5.587 731124039812069646 731117653464062790 2659 +1 1 0.093 0.093 -226.569 1.000 0.983 100.383 C19H33NO11 [M + H]+ C19H34NO11+ CUGLCHILWZWHBG InChI=1S/C19H33NO11/c1-5-26-15-14(29-18-16(15)30-19(3,4)31-18)9(23)7-27-17-11(20-8(2)22)13(25)12(24)10(6-21)28-17/h9-18,21,23-25H,5-7H2,1-4H3,(H,20,22) N-[2-(2-{6-ethoxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}-2-hydroxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid CCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C -2.300 16397531;3295747;25426031;25426032 COCONUT:(CNP0338829);SUPERNATURAL:(SN0055761);PUBCHEM:(16397531 3295747 25426031 25426032) 3145730 452.213 335 5.590 731124054794123567 731117653501811530 2660 +1 1 0.818 0.821 -16.715 1.000 1.000 81.708 C22H22O12 [M + H]+ C22H23O12+ CQLRUIIRRZYHHS InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 0.700 154828501;86326451;86328677;51506933;5318644;5318645;42433475;42433476;42433477;42433478;51402808;51402809;162959352;97641303;94856579;91885208;10390317;45933930;13245586;13245587;13245588;13245589;122386690;72551443;71463991;44258009 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0301761 HMDB0302682);MiMeDB:(MMDBc0033661);BloodExposome:(5318645);LIPIDMAPS:(LMPK12110576 LMPK12112315);SUPERNATURAL:(SN0052854);MESH:(5318644 5318645 86328677);FooDB:(FDB000605 FDB005749 FDB021629);PUBCHEM:(154828501 86326451 86328677 51506933 5318644 5318645 42433475 42433476 42433477 42433478 51402808 51402809 162959352 97641303 94856579 91885208 10390317 45933930 13245586 13245587 13245588 13245589 122386690 72551443 71463991 44258009);GNPS:(CCMSLIB00000848486 CCMSLIB00003135800);COCONUT:(CNP0230367);METACYC:(CPD-14969);PLANTCYC:(CPD-14969);CHEBI:(183365 75750 75758 75777 139461 75751);DSSTox:(DTXSID601311218 DTXSID90855824);LOTUS:(Q104968098 Q27145533 Q104968101 Q27145537 Q104968110 Q23049780 Q114780210 Q27145528 Q104968109 Q27145529 Q104968068);YMDB:(YMDB01721);PUBCHEMANNOTATIONDRUG;PUBMED;KNAPSACK:(CQLRUIIRRZYHHS-UHFFFAOYSA-N) 141523359870 479.119 335 5.590 731124055016421691 731117653543754574 2661 +1 1 0.110 0.110 -295.300 1.000 1.000 52.890 C24H29NO13 [M + H]+ C24H30NO13+ OLRQIHVNPGAOJM InChI=1S/C24H29NO13/c1-11(23(31)32)25-22(30)16-8-6-7-9-17(16)37-24-21(36-15(5)29)20(35-14(4)28)19(34-13(3)27)18(38-24)10-33-12(2)26/h6-9,11,18-21,24H,10H2,1-5H3,(H,25,30)(H,31,32) (2S)-2-[[2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoyl]amino]propanoic acid CC(C(=O)O)NC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0.800 118986415;124289261;124289262;124289263;124289264;75507769;98298999;98299000 PUBCHEM:(118986415 124289261 124289262 124289263 124289264 75507769 98298999 98299000) 2 540.172 335 5.591 731124056778029382 731117653581503314 2662 +1 2 0.569 0.569 -265.473 0.319 0.365 112.738 C36H37N3O8 [M + H]+ C36H38N3O8+ UNAXFFBDFIKXDV InChI=1S/C36H37N3O8/c1-39(34(43)30(20-25-12-16-28(40)17-13-25)38-36(46)47-23-27-10-6-3-7-11-27)32(22-24-8-4-2-5-9-24)33(42)37-31(35(44)45)21-26-14-18-29(41)19-15-26/h2-19,30-32,40-41H,20-23H2,1H3,(H,37,42)(H,38,46)(H,44,45) Cbz-D-Tyr-N(Me)Phe-Tyr-OH CN(C(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)C(=O)C(CC3=CC=C(C=C3)O)NC(=O)OCC4=CC=CC=C4 5.200 46878824 PUBCHEM:(46878824);PUBMED:(null) 66 640.262 336 5.597 731124487713407473 731117653619252054 2663 +1 1 0.469 0.469 -143.025 1.000 1.000 173.566 C20H20O5 [M + H]+ C20H21O5+ OIXPKFRMEUTHOG InChI=1S/C20H20O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,21-22H,1-4H3 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylfuran-2-yl]-2-methoxyphenol CC1=C(OC(=C1C)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC 4.300 165795 COCONUT:(CNP0171943);BloodExposome:(165795);CHEBI:(193019);SUPERNATURAL:(SN0266681);MESH:(165795);PUBCHEM:(165795);DSSTox:(DTXSID70143231);GNPS:(CCMSLIB00000846360);PUBMED:(null) 137446297702 341.139 336 5.598 731124068694047068 731117653661195098 2664 +1 1 0.581 0.581 -166.685 1.000 1.000 119.084 C25H24O13 [M + H]+ C25H25O13+ XBVILDPMJOECIY InChI=1S/C25H24O13/c1-34-15-6-13(7-16-20(15)21(30)14(9-35-16)11-2-4-12(26)5-3-11)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28) 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O 0.400 10280114 PUBCHEM:(10280114) 2 533.130 336 5.601 731124189506779934 731117653698943838 2665 +1 1 0.039 0.039 -369.481 1.000 0.818 140.724 C20H35NO10 [M + H]+ C20H36NO10+ USHNHMJQDAIWMZ InChI=1S/C20H35NO10/c1-10(24)21-5-3-7-29-18-11-4-2-6-28-19-13(9-23)31-20(17(27)16(19)26)14(15(18)25)12(8-22)30-11/h11-20,22-23,25-27H,2-9H2,1H3,(H,21,24) N-[3-[[(2R,4R,5S,10R,12S,13S,14R,15R,16R)-13,15,16-trihydroxy-4,12-bis(hydroxymethyl)-3,6,11-trioxatricyclo[8.2.2.22,5]hexadecan-14-yl]oxy]propyl]acetamide CC(=O)NCCCOC1C2CCCOC3C(OC(C(C1O)C(O2)CO)C(C3O)O)CO -3.200 129203969 PUBCHEM:(129203969) 2 450.234 336 5.605 731124237586086948 731117653740886882 2666 +1 1 0.052 0.052 -623.930 0.953 0.768 128.732 C32H45N3O10 [M + K]+ C32H45KN3O10+ VYEAAAIUPVSYGH InChI=1S/C32H45N3O10/c1-19(32(2,3)4)33-31(38)45-18-22-17-34(29(36)20-13-23(39-5)27(43-9)24(14-20)40-6)11-12-35(22)30(37)21-15-25(41-7)28(44-10)26(16-21)42-8/h13-16,19,22H,11-12,17-18H2,1-10H3,(H,33,38) Carbamic acid, (1,2,2-trimethylpropyl)-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester CC(C(C)(C)C)NC(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC 4.100 3075908 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3075908);DSSTox:(DTXSID90926346);PUBMED:(null) 137506062402 670.272 336 5.606 731124134674643430 731117653778635622 2667 +1 2 0.033 0.033 -364.353 0.451 0.459 20.780 C22H22N6O3 [M + H]+ C22H23N6O3+ NUAKQZCTKFDUKO InChI=1S/C22H22N6O3/c1-31-11-5-9-25-21(29)16-12-17-20(26-18-7-2-3-10-27(18)22(17)30)28(19(16)23)14-15-6-4-8-24-13-15/h2-4,6-8,10,12-13,23H,5,9,11,14H2,1H3,(H,25,29)/p+1 6-amino-N-(3-methoxypropyl)-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide COCCCNC(=O)C1=C([N+](=C2C(=C1)C(=O)N3C=CC=CC3=N2)CC4=CN=CC=C4)N 1.200 3151336;1984160 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3151336 1984160) 67108866 419.182 336 5.607 731124238064237629 731117653820578666 2668 +1 1 0.071 0.071 -688.213 0.980 0.904 90.146 C35H44N2O8 [M + K]+ C35H44KN2O8+ YFGZFQNBPSCWPN InChI=1S/C35H44N2O8/c1-21(2)18-29-35(41)43-28(23(4)31-32(45-31)25-10-7-6-8-11-25)12-9-13-30(38)37-27(19-24-14-16-26(42-5)17-15-24)33(39)36-20-22(3)34(40)44-29/h6-11,13-17,21-23,27-29,31-32H,12,18-20H2,1-5H3,(H,36,39)(H,37,38) Cryptophycin B CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C2C(O2)C3=CC=CC=C3)CC4=CC=C(C=C4)OC 5.500 5468424;101917006;15336088;15336089;135874866;10009036;382467;3728465 COCONUT:(CNP0111908);SUPERNATURAL:(SN0448812);MESH:(5468424);PUBCHEM:(5468424 101917006 15336088 15336089 135874866 10009036 382467 3728465);DSSTox:(DTXSID101333780);LOTUS:(Q77374023);PUBMED:(null) 137710534726 659.273 337 5.611 731124212135050120 731117653875104622 2669 +1 1 0.040 0.103 -175.738 1.000 0.006 163.557 C19H20O5 [M + H]+ C19H21O5+ SSDJNESHQBSBBC InChI=1S/C19H20O5/c1-21-14-7-5-13(18(11-14)23-3)6-10-17(20)16-9-8-15(22-2)12-19(16)24-4/h5-12H,1-4H3 1,3-bis(2,4-dimethoxyphenyl)prop-2-en-1-one COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OC)OC)OC 3.600 5720640;2841162 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0230820);SUPERNATURAL:(SN0353863);PUBCHEM:(5720640 2841162);DSSTox:(DTXSID40385661);GNPS:(CCMSLIB00000080053);PUBMED:(null) 137458880578 329.139 337 5.613 731124250982694064 731117653921241970 2670 +1 1 0.049 0.049 -132.097 1.000 0.500 180.441 C19H20O5 [M + H3N + H]+ C19H24NO5+ AODFDEJGWCSWNW InChI=1S/C19H20O5/c1-21-14-8-10-18(23-3)16(11-14)17(20)9-6-13-5-7-15(22-2)12-19(13)24-4/h5-12H,1-4H3 3-(2,4-dimethoxyphenyl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one COC1=CC(=C(C=C1)OC)C(=O)C=CC2=C(C=C(C=C2)OC)OC 3.600 5908100;3734869 COCONUT:(CNP0374750);SUPERNATURAL:(SN0010783);PUBCHEM:(5908100 3734869) 3145730 346.165 337 5.614 731124220955671482 731117653975767926 2671 +1 1 0.417 0.417 -178.049 1.000 0.982 114.749 C24H43NO11 [M + H]+ C24H44NO11+ WUCAEVJQQOOJOU InChI=1S/C24H43NO11/c1-2-3-4-5-6-7-10-33-23-16(25-22(32)13-8-9-13)21(18(29)15(12-27)34-23)36-24-20(31)19(30)17(28)14(11-26)35-24/h13-21,23-24,26-31H,2-12H2,1H3,(H,25,32) Octyl 2-(cyclopropylcarbonylamino)-3-O-(beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside CCCCCCCCOC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)NC(=O)C3CC3 0.200 16087379 PUBCHEM:(16087379) 2 522.292 337 5.616 731124202551065407 731117654021905274 2672 +1 1 0.172 0.172 -262.978 0.999 1.000 78.653 C30H35N5O9 [M + H]+ C30H36N5O9+ KKPXTQDDJZLPPH InChI=1S/C30H35N5O9/c31-20(10-12-25(36)37)27(40)34-23(14-17-6-2-1-3-7-17)29(42)33-22(11-13-26(38)39)28(41)35-24(30(43)44)15-18-16-32-21-9-5-4-8-19(18)21/h1-9,16,20,22-24,32H,10-15,31H2,(H,33,42)(H,34,40)(H,35,41)(H,36,37)(H,38,39)(H,43,44) H-DL-Glu-DL-Phe-DL-Glu-DL-Trp-OH C1=CC=C(C=C1)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)C(CCC(=O)O)N 0.753 22697898 PUBCHEM:(22697898) 2 610.252 337 5.618 731124289717091694 731117654063848318 2673 +1 1 0.071 0.071 -280.607 1.000 0.985 59.052 C21H27NO9 [M + H]+ C21H28NO9+ IDEBBPWXWFHKBU InChI=1S/C21H27NO9/c1-12(23)22-18-20(30-15(4)26)19(29-14(3)25)17(11-27-13(2)24)31-21(18)28-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,22,23) [(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C 0.600 124515046;124579293;6549450;135014700;14160909;14160910;7566880;40785783;40785784;40785785;40785786;56846008;133109168;538461;29972801;29972804;24051167;10982992;10993830;25718565;25718566;46780683;46783642;122386138 SUPERNATURAL:(SN0142415);PUBCHEM:(124515046 124579293 6549450 135014700 14160909 14160910 7566880 40785783 40785784 40785785 40785786 56846008 133109168 538461 29972801 29972804 24051167 10982992 10993830 25718565 25718566 46780683 46783642 122386138);DSSTox:(DTXSID60451099);PUBMED:(null) 137440002114 438.177 337 5.618 731124124016916922 731117654101597058 2674 +1 1 0.106 0.102 -253.024 1.000 0.892 79.379 C22H37NO11 [M + H]+ C22H38NO11+ VDKSUJZQOMKMMH InChI=1S/C22H37NO11/c1-6-7-8-28-9-10-29-11-12-30-22-19(23-14(2)24)21(33-17(5)27)20(32-16(4)26)18(34-22)13-31-15(3)25/h18-22H,6-13H2,1-5H3,(H,23,24) [5-Acetamido-3,4-diacetyloxy-6-[2-(2-butoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CCCCOCCOCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C 0.100 153028938 PUBCHEM:(153028938) 2 492.245 337 5.620 731124132132895184 731117654139345798 2675 +1 1 0.043 0.043 -227.304 1.000 0.992 152.206 C22H39NO12 [M + H]+ C22H40NO12+ SCJHMUPNEDJSPQ InChI=1S/C22H39NO12/c1-10(25)23-13-15(27)14(26)11(8-24)31-19(13)32-16(12-9-30-21(2,3)33-12)17-18(20(28-6)29-7)35-22(4,5)34-17/h11-20,24,26-27H,8-9H2,1-7H3,(H,23,25) N-[(2S,3S,4R,5S,6R)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide CC(=O)NC1C(C(C(OC1OC(C2COC(O2)(C)C)C3C(OC(O3)(C)C)C(OC)OC)CO)O)O -1.500 11443586 PUBCHEM:(11443586) 2 510.255 337 5.623 731124138709563912 731117654181288842 2676 +1 1 0.789 0.821 -44.126 1.000 0.938 27.046 C28H36O13 [M + Na]+ C28H36NaO13+ WEKCEGQSIIQPAQ InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3 Acanthoside B COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC 0.400 154827848;134134621;101423838;124708078;4486984;144370300;156059255;5318072;161481407;137658617;101701119;162941257;162941258;162941259;162941260;162941261;162941262;162941263;69086668;10325887;45027870;45482321;443024;11966055 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038261);BloodExposome:(443024);SUPERNATURAL:(SN0408041);MESH:(443024 101701119);FooDB:(FDB017557);PUBCHEM:(154827848 134134621 101423838 124708078 4486984 144370300 156059255 5318072 161481407 137658617 101701119 162941257 162941258 162941259 162941260 162941261 162941262 162941263 69086668 10325887 45027870 45482321 443024 11966055);GNPS:(CCMSLIB00000845753 CCMSLIB00000847220);COCONUT:(CNP0211640);CHEBI:(28603 168616);KEGG:(C10890);DSSTox:(DTXSID10994623);LOTUS:(Q105303103 Q105303116 Q105303117 Q27103792 Q105303115 Q105303098 Q105303113 Q105303114 Q105303112);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WEKCEGQSIIQPAQ-UHFFFAOYSA-N) 138301935998 603.206 337 5.624 731124208066575206 731117654219037582 2677 +1 1 0.045 0.045 -471.572 0.997 0.178 119.235 C28H39NO13 [M + H]+ C28H40NO13+ QKTLZJHWXGOZDG InChI=1S/C28H39NO13/c1-5-18-19(7-6-16-10-17(24(33)34)12-29(11-16)8-9-30)20(25(35)38-4)14-39-26(18)42-27-23(40-15(2)3)28(36,37)22(32)21(13-31)41-27/h5-7,10,12,14-15,18-19,21-23,26-27,30-32,36-37H,1,8-9,11,13H2,2-4H3,(H,33,34) CC(C)OC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)C=CC3=CC(=CN(C3)CCO)C(=O)O)C=C -0.700 163159411;163159412;163159413;163159414 COCONUT:(CNP0463699);PUBCHEM:(163159411 163159412 163159413 163159414) 2097154 598.251 338 5.625 731124312299224565 731117654260980626 2678 +1 1 0.460 0.460 -79.730 1.000 1.000 175.535 C22H24O7 [M + H]+ C22H25O7+ ISBKEYQPAWAMRF InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3 4-methoxy-6-[5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C 4.100 74317763;162852256;162852257;641713;24796714 COCONUT:(CNP0114716);CHEBI:(69323);SUPERNATURAL:(SN0153839);PUBCHEM:(74317763 162852256 162852257 641713 24796714);LOTUS:(Q105119373 Q27137665 Q105119374);PUBMED:(null) 271581282 401.160 338 5.625 731124234725571596 731117654302923670 2679 +1 1 0.102 0.102 -150.126 1.000 1.000 255.296 C12H11NO3 [M + H]+ C12H12NO3+ PWPKCQPPIDXVNX InChI=1S/C12H11NO3/c1-8-13-11(12(14)16-8)7-9-4-3-5-10(6-9)15-2/h3-7H,1-2H3 4-[(3-methoxyphenyl)methylidene]-2-methyl-4,5-dihydro-1,3-oxazol-5-one CC1=NC(=CC2=CC(=CC=C2)OC)C(=O)O1 1.900 108936247;10703971;71363217 COCONUT:(CNP0038259);PUBCHEM:(108936247 10703971 71363217);DSSTox:(DTXSID00786791) 137441050626 218.082 338 5.626 731124140282427923 731117654340672410 2680 +1 1 0.790 0.790 -77.746 1.000 1.000 81.753 C14H17NO2 [M + H]+ C14H18NO2+ GZUOJIWEKGFLNT InChI=1S/C14H17NO2/c16-13-7-4-12(5-8-13)6-9-14(17)15-10-2-1-3-11-15/h4-9,16H,1-3,10-11H2 3-(4-Hydroxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2=CC=C(C=C2)O 2.579 97305796;73010814;60642995 PUBCHEM:(97305796 73010814 60642995);PUBMED:(null) 66 232.134 338 5.627 731124140685081118 731117654378421150 2681 +1 1 0.049 0.076 -438.762 1.000 0.542 53.186 C20H27NO7 [M + H]+ C20H28NO7+ IOQLWCYQODTART InChI=1S/C20H27NO7/c1-6-23-12-10-8-7-9-11(12)21-17(22)15-13-14(26-19(2,3)25-13)16-18(24-15)28-20(4,5)27-16/h7-10,13-16,18H,6H2,1-5H3,(H,21,22) N-(2-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecane-8-carboxamide CCOC1=CC=CC=C1NC(=O)C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C 1.900 124766575;6617993;7459953;7459955;7459956;7459958;124302379;162934995;100870719;3145144;25766972 COCONUT:(CNP0205048);SUPERNATURAL:(SN0151149);PUBCHEM:(124766575 6617993 7459953 7459955 7459956 7459958 124302379 162934995 100870719 3145144 25766972) 3145730 394.187 338 5.627 731124142018869812 731117654453918626 2682 +1 1 0.333 0.474 -96.485 1.000 1.000 98.348 C12H14O4 [M + H]+ C12H15O4+ XDSHNNRBLSBDAP InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3 3,4,5-Trimethoxycinnamaldehyde COC1=CC(=CC(=C1OC)OC)C=CC=O 2.032 5839209;12514230;36798 COCONUT:(CNP0189014);BloodExposome:(36798);CHEBI:(113534 182466);SUPERNATURAL:(SN0427361);MESH:(5839209);PUBCHEM:(5839209 12514230 36798);DSSTox:(DTXSID00904837 DTXSID901286822);LOTUS:(Q27194424 Q27237259);GNPS:(CCMSLIB00000846091);PUBMED:(null) 137714733158 223.097 338 5.628 731124143663036992 731117654491667366 2684 +1 1 0.077 0.077 -297.470 1.000 0.999 67.612 C23H27NO12 [M + H]+ C23H28NO12+ FHTXEOLZATZGFB InChI=1S/C23H27NO12/c1-11(25)31-10-18-20(33-13(3)27)21(34-14(4)28)19(23(36-18)35-15(5)29)24-22(30)16-8-6-7-9-17(16)32-12(2)26/h6-9,18-21,23H,10H2,1-5H3,(H,24,30) [(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC(=O)C)NC(=O)C2=CC=CC=C2OC(=O)C)OC(=O)C)OC(=O)C 0.600 4286515;124772142;124772143;124772144;98286313 SUPERNATURAL:(SN0086093);PUBCHEM:(4286515 124772142 124772143 124772144 98286313) 1048578 510.161 338 5.629 731124316204121627 731117654529416106 2685 +1 1 0.253 0.253 -308.783 1.000 1.000 63.524 C22H30N4O4 [M + H]+ C22H31N4O4+ SIIRBDOFKDACOK InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28) Tentoxin CC1C(=O)NC(C(=O)N(C(=CC2=CC=CC=C2)C(=O)NCC(=O)N1C)C)CC(C)C 2.000 163186995;5281143;134971044;162903508;162903509;162903510;162903511;6442695;5942323;5398;91592 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0171770);NORMAN:(NS00010350);CHEBI:(9439);SUPERNATURAL:(SN0346299);KEGG:(C08441);MESH:(5281143);PUBCHEM:(163186995 5281143 134971044 162903508 162903509 162903510 162903511 6442695 5942323 5398 91592);DSSTox:(DTXSID70893264);LOTUS:(Q105253775 Q105253771 Q105253774 Q105253767 Q7700913);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SIIRBDOFKDACOK-UHFFFAOYSA-N) 137761128822 415.235 338 5.631 731124147786037846 731117654567164846 2686 +1 1 0.082 0.082 -247.025 1.000 1.000 63.457 C18H28N2O6 [M + H]+ C18H29N2O6+ MAMFXFUCLBELLF InChI=1S/C18H28N2O6/c1-18(2,3)26-17(22)19-8-7-15(21)20-11-12-9-13(23-4)16(25-6)14(10-12)24-5/h9-10H,7-8,11H2,1-6H3,(H,19,22)(H,20,21) tert-butyl N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]carbamate CC(C)(C)OC(=O)NCCC(=O)NCC1=CC(=C(C(=C1)OC)OC)OC 1.600 9483539 PUBCHEM:(9483539) 2 369.203 338 5.632 731124322906619466 731117654604913586 2687 +1 1 0.030 0.030 -172.602 1.000 0.999 35.057 C13H15NO4S [M + Na]+ C13H15NNaO4S+ OPYGSGQRIGQOIZ InChI=1S/C13H15NO4S/c1-10-4-6-13(7-5-10)19(17,18)9-12(3)11(2)8-14(15)16/h4-9H,1-3H3 1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene CC1=CC=C(C=C1)S(=O)(=O)C=C(C)C(=C[N+](=O)[O-])C 3.400 15695750 PUBCHEM:(15695750) 2 304.062 338 5.633 731124325188320864 731117654642662326 2688 +1 1 0.474 0.651 -48.495 1.000 0.991 178.119 C24H40O11 [M + H]+ C24H41O11+ LYJZPTUVRHPVNB InChI=1S/C24H40O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h7,12,14-23,26-31H,5-6,8-10H2,1-4H3 3,5,5-trimethyl-4-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]butyl}cyclohex-2-en-1-one CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)(C)C -1.800 95224491;95224492;95224493;95224494;101450243;75111181;163101719;163101720;45360253 COCONUT:(CNP0422276);TeroMol:(TKC024672);SUPERNATURAL:(SN0218806);PUBCHEM:(95224491 95224492 95224493 95224494 101450243 75111181 163101719 163101720 45360253);LOTUS:(Q105159394 Q105159398 Q105159395);GNPS:(CCMSLIB00000852541);PUBMED:(null);KNAPSACK:(LYJZPTUVRHPVNB-UHFFFAOYSA-N) 279973970 505.265 338 5.634 731124151124703852 731117654684605370 2689 +1 1 0.054 0.054 -251.294 0.995 0.969 65.470 C13H15NO4S [M + H]+ C13H16NO4S+ HEVXYJIQQRXSEG InChI=1S/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16) 3-[4-(pyrrolidine-1-sulfonyl)phenyl]prop-2-enoic acid C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C=CC(=O)O 1.500 4746731;5605223;939777;939778 COCONUT:(CNP0373661);SUPERNATURAL:(SN0123677);PUBCHEM:(4746731 5605223 939777 939778) 3145730 282.080 338 5.635 731124290962799993 731117654722354110 2690 +1 2 0.229 0.229 -464.099 0.102 0.431 81.642 C40H44N4O9 [M + H]+ C40H45N4O9+ PWEAQFUWRQWRMO InChI=1S/C40H44N4O9/c1-4-25(2)36(38(48)41-29-17-18-30-26(3)20-35(46)53-33(30)21-29)43-37(47)32-16-11-19-44(32)39(49)31(22-34(45)51-23-27-12-7-5-8-13-27)42-40(50)52-24-28-14-9-6-10-15-28/h5-10,12-15,17-18,20-21,25,31-32,36H,4,11,16,19,22-24H2,1-3H3,(H,41,48)(H,42,50)(H,43,47) 7-(N-Benzyloxycarbonyl-beta-benzylaspartyl-prolyl-leucyl)amino-4-methylcoumarin CCC(C)C(C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C)NC(=O)C3CCCN3C(=O)C(CC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5 4.700 126922 MESH:(126922);PUBCHEM:(126922);PUBMED:(null) 70 725.315 338 5.641 731124202152606515 731117654802045894 2692 +1 1 0.267 0.267 -121.701 0.894 0.500 151.809 C27H34O12 [M - H2O + H]+ C27H33O11+ BRLYXYFYCNCKRT InChI=1S/C27H34O12/c1-33-17-6-12(4-5-16(17)38-27-24(32)23(31)22(30)20(9-28)39-27)25-14-10-37-26(15(14)11-36-25)13-7-18(34-2)21(29)19(8-13)35-3/h4-8,14-15,20,22-32H,9-11H2,1-3H3 2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC 0.400 14827961;14827962;10256987;44206182 COCONUT:(CNP0205463);SUPERNATURAL:(SN0033454);PUBCHEM:(14827961 14827962 10256987 44206182);LOTUS:(Q104944901 Q104944900);PUBMED 271581250 533.203 338 5.641 731124206325939031 731117654760102850 2691 +1 2 0.311 0.311 -116.343 0.011 0.497 107.967 C27H34O12 [M + H3N + H]+ C27H38NO12+ FTCVRYRVLGJPSL InChI=1S/C27H34O12/c1-34-17-9-14(10-18(35-2)21(17)30)25-16(12-37-27-24(33)23(32)22(31)20(11-29)38-27)15-7-13(5-4-6-28)8-19(36-3)26(15)39-25/h4-5,7-10,16,20,22-25,27-33H,6,11-12H2,1-3H3 2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-en-1-yl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol COC1=CC(=CC2=C1OC(C2COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)O)OC)C=CCO 0.300 101625127;101625128;162862660;162862661;162862662 COCONUT:(CNP0125885);SUPERNATURAL:(SN0094860);PUBCHEM:(101625127 101625128 162862660 162862661 162862662);LOTUS:(Q105000983 Q105000982) 271581186 568.240 338 5.641 731124215394024340 731117654839794634 2693 +1 1 0.039 0.039 -174.097 1.000 1.000 135.231 C25H24O14 [M + H]+ C25H25O14+ PLQBKZOSLQNLOX InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30) Luteolin 3'-Methyl Ether 7-Malonylglucoside COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O 0.600 163016868;74977711;131752190;44258201 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0292649);HMDB:(HMDB0037455);LIPIDMAPS:(LMPK12110785);SUPERNATURAL:(SN0288782);FooDB:(FDB016517);PUBCHEM:(163016868 74977711 131752190 44258201);LOTUS:(Q105211130 Q105211133);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(PLQBKZOSLQNLOX-UHFFFAOYSA-N) 3006267418 549.125 339 5.646 731124401298161576 731117654923680722 2695 +1 2 0.053 0.053 -458.283 0.117 0.555 131.292 C24H21N5O5 [M + H]+ C24H22N5O5+ BSYKOWLGCUELNQ InChI=1S/C24H21N5O5/c25-21-20-22(27-13-26-21)29(14-28-20)19-11-17(34-24(31)16-9-5-2-6-10-16)18(33-19)12-32-23(30)15-7-3-1-4-8-15/h1-10,13-14,17-19H,11-12H2,(H2,25,26,27) 5-(6-amino-9H-purin-9-yl)-2-[(benzoyloxy)methyl]oxolan-3-yl benzoate C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5 2.972 66717076;100950427;13964213;11408514;12070994 COCONUT:(CNP0297833);SUPERNATURAL:(SN0034588);PUBCHEM:(66717076 100950427 13964213 11408514 12070994) 3145730 460.161 339 5.647 731124369354342092 731117654965623766 2696 +1 1 0.992 0.992 -93.211 1.000 1.000 105.039 C25H38O12 [M + H]+ C25H39O12+ JQZXPIPFYNVPHJ InChI=1S/C25H38O12/c1-13-8-15(26)9-23(3,4)25(13,34)7-6-14(2)36-22-21(32)20(31)19(30)16(37-22)12-35-18(29)11-24(5,33)10-17(27)28/h6-8,14,16,19-22,30-34H,9-12H2,1-5H3,(H,27,28) 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-4-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methoxy]pentanoic acid CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)(C)C -2.000 154812501 PUBCHEM:(154812501) 2 531.245 339 5.647 731124215557602211 731117655045315550 2698 +1 1 0.031 0.031 -351.452 0.999 0.999 59.387 C31H35NO14 [M + H]+ C31H36NO14+ FTYMJXAKLLVUOI InChI=1S/C31H35NO14/c1-14(42-20(28(37)38)13-22(35)36)24(43-15(2)33)26(44-16(3)34)29(39)45-19-8-9-31(40)21-12-17-6-7-18(41-5)25-23(17)30(31,27(19)46-25)10-11-32(21)4/h6-8,20-21,24,26-27,40H,1,9-13H2,2-5H3,(H,35,36)(H,37,38) (2S)-2-[(3R,4R)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4-diacetyloxy-5-oxopent-1-en-2-yl]oxybutanedioic acid CC(=O)OC(C(C(=O)OC1=CCC2(C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C)O)OC(=O)C)C(=C)OC(CC(=O)O)C(=O)O -1.500 129211673 PUBCHEM:(129211673) 2 646.214 339 5.648 731124223057017802 731117655083064290 2699 +1 4 0.212 0.212 -272.529 0.029 0.057 17.827 C24H36N6O6 [M + K]+ C24H36KN6O6+ IARGDTFOEABPJZ InChI=1S/C24H36N6O6/c31-14-10-26-21(33)17-6-3-13-30(17)24(36)19-8-4-11-28(19)20(32)15-27-22(34)18-7-2-12-29(18)23(35)16-5-1-9-25-16/h14,16-19,25H,1-13,15H2,(H,26,33)(H,27,34) H-Pro-Pro-Gly-Pro-Pro-Gly-al C1CC(NC1)C(=O)N2CCCC2C(=O)NCC(=O)N3CCCC3C(=O)N4CCCC4C(=O)NCC=O -1.300 444132 PUBCHEMANNOTATIONBIO;PUBCHEM:(444132) 16777218 543.233 339 5.649 731124306360090047 731117655120813030 2700 +1 1 0.363 0.363 -199.357 1.000 1.000 95.423 C16H19NO5 [M + H]+ C16H20NO5+ QBSQNEKMBXTFLB InChI=1S/C16H19NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-5,9-10H,6-8H2,1-3H3 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]-2,5-dihydro-1H-pyrrol-2-one COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CC=CC2=O 1.400 14488132 COCONUT:(CNP0275288);SUPERNATURAL:(SN0301035);PUBCHEM:(14488132) 3145730 306.134 339 5.651 731124378829274881 731117655162756074 2701 +1 1 0.192 0.192 -106.000 1.000 0.998 53.243 C19H32O8 [M + Na]+ C19H32NaO8+ ZZFQYZCZBBRLTI InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3 Lauroside E CC(CCC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)CO)O)O)O -0.900 101367898;102066360;101862450;162960577;162960578;162960579;11303786;72791584 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0231704);HMDB:(HMDB0036318);TeroMol:(TKC023639 TKC023633);CHEBI:(175106);SUPERNATURAL:(SN0484309);FooDB:(FDB015187);PUBCHEM:(101367898 102066360 101862450 162960577 162960578 162960579 11303786 72791584);DSSTox:(DTXSID901129214);LOTUS:(Q105386773 Q105386771 Q105386774 Q105386769 Q105386772);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(ZZFQYZCZBBRLTI-UHFFFAOYSA-N) 138306125882 411.200 339 5.651 731124386265775917 731117655200504814 2702 +1 1 0.280 0.680 -97.230 0.978 0.962 31.093 C24H40O11 [M + Na]+ C24H40NaO11+ TUDVISHNHBQYQJ InChI=1S/C24H40O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h7,13,15-22,25,27-31H,5-6,8-11H2,1-4H3 4-(3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl)-3,5,5-trimethylcyclohex-2-en-1-one CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C -1.500 101767271;101993225;85192078;162980997;10577445 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0253108);HMDB:(HMDB0031936);TeroMol:(TKC024670);CHEBI:(169834);SUPERNATURAL:(SN0360107);PUBCHEM:(101767271 101993225 85192078 162980997 10577445);DSSTox:(DTXSID301110413);LOTUS:(Q105264687 Q105264684);PUBCHEMANNOTATIONDRUG:(null) 137769254954 527.247 339 5.653 731124174549891825 731117655238253554 2703 +1 1 0.092 0.092 -472.299 1.000 1.000 60.582 C27H35NO14 [M + H]+ C27H36NO14+ CVFZSRPOBLFHKU InChI=1S/C27H35NO14/c1-4-17-24(42-25-21(39-5-2)27(36,37)20(31)19(13-30)41-25)40-14-18(23(34)38-3)26(17,35)7-6-15-10-16(22(32)33)12-28(11-15)8-9-29/h4,6-7,10-12,14,17,19-21,24-25,29-31,35-37H,1,5,8-9,13H2,2-3H3/p+1 CCOC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)(C=CC3=CC(=C[N+](=C3)CCO)C(=O)O)O)C=C -1.290 TeroMol:(TKC164623) 8388608 598.214 339 5.653 731124177901140744 731117655313751030 2704 +1 1 0.026 0.026 -244.599 1.000 0.977 74.842 C19H33NO10 [M + H]+ C19H34NO10+ FTNLNPUXJSZBST InChI=1S/C19H33NO10/c1-5-6-24-7-8-25-9-10-26-19-16(20)18(29-14(4)23)17(28-13(3)22)15(30-19)11-27-12(2)21/h15-19H,5-11,20H2,1-4H3 [(3R,6R)-3,4-diacetyloxy-5-amino-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CCCOCCOCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)N -0.500 70854487 PUBCHEM:(70854487) 2 436.219 339 5.655 731124185585105683 731117655364082682 2706 +1 2 0.232 0.232 -273.344 0.240 0.282 21.986 C21H20N6O2 [M + H]+ C21H21N6O2+ BVARGKCDJUUMRO InChI=1S/C21H20N6O2/c1-25(2)21(29)16-12-22-26(3)19(16)20(28)23-15-9-10-27-13-17(24-18(27)11-15)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,28) N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide CN1C(=C(C=N1)C(=O)N(C)C)C(=O)NC2=CC3=NC(=CN3C=C2)C4=CC=CC=C4 2.400 51033482 PUBCHEMANNOTATIONBIO;PUBCHEM:(51033482);PUBMED 16777282 389.172 339 5.656 731124309698756062 731117655401831422 2707 +1 1 0.328 0.328 -70.781 1.000 1.000 335.551 C15H20O3 [M + H]+ C15H21O3+ AVFIYMSJDDGDBQ InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3 Tomentosin CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2 1.900 118701094;101423111;14109627;162903757;162903758;540288;155173;26183541;26183542;26183543;26183544;44453629 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0256134);TeroMol:(TKC135298 TKC135304 TKC043286 TKC040151 TKC135302 TKC135303 TKC135305 TKC135299 TKC135306);BloodExposome:(540288);SUPERNATURAL:(SN0016273);MESH:(155173 44453629);PUBCHEM:(118701094 101423111 14109627 162903757 162903758 540288 155173 26183541 26183542 26183543 26183544 44453629);GNPS:(CCMSLIB00000848974);COCONUT:(CNP0172039);NORMAN:(NS00094046 NS00094050 NS00097069);CHEBI:(9631 181311);KEGG:(C09562);DSSTox:(DTXSID10955274);LOTUS:(Q104919448 Q104919445 Q104919430 Q104919449 Q104252433 Q104397933 Q27108453);PUBMED:(null);KNAPSACK:(AVFIYMSJDDGDBQ-UHFFFAOYSA-N) 137740161406 249.149 339 5.656 731124312504745476 731117655452163074 2708 +1 1 0.056 0.290 -282.953 1.000 1.000 95.728 C22H22N2O7 [M + H]+ C22H23N2O7+ ACNMOOPTTYIHLW InChI=1S/C22H22N2O7/c1-3-30-18(25)17(19(26)31-4-2)22(29)20(27)23(15-11-7-5-8-12-15)24(21(22)28)16-13-9-6-10-14-16/h5-14,17,29H,3-4H2,1-2H3 1,3-diethyl 2-(4-hydroxy-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)propanedioate CCOC(=O)C(C(=O)OCC)C1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O 2.900 162811395 COCONUT:(CNP0061065);SUPERNATURAL:(SN0001939);PUBCHEM:(162811395) 3145730 427.151 339 5.657 731124208284679036 731117655494106118 2709 +1 1 0.003 0.003 -295.492 1.000 0.402 146.090 C26H47NO11 [M + H]+ C26H48NO11+ OWTPEELCPCQFRO InChI=1S/C26H47NO11/c27-25-1-3-26(4-2-25)38-24-23-37-22-21-36-20-19-35-18-17-34-16-15-33-14-13-32-12-11-31-10-9-30-8-7-29-6-5-28/h1-4,28H,5-24,27H2 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-Aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol C1=CC(=CC=C1N)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO -0.800 11398730 PUBCHEM:(11398730) 2 550.323 340 5.661 731124317730848295 731117655536049162 2710 +1 1 0.293 0.293 -155.298 1.000 1.000 181.734 C12H12O4 [M + H]+ C12H13O4+ QOFZRNWPYIECJZ InChI=1S/C12H12O4/c1-14-10-7-9(3-2-4-13)8-11-12(10)16-6-5-15-11/h2-4,7-8H,5-6H2,1H3 3-(5-Methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enal COC1=CC(=CC2=C1OCCO2)C=CC=O 1.500 137943622;79330680 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(137943622 79330680) 67108866 221.081 340 5.662 731124393303818079 731117655573797902 2711 +1 1 0.369 0.369 -263.031 1.000 1.000 121.288 C28H30O14 [M + H]+ C28H31O14+ BKEOTLXHCKDGNR InChI=1S/C28H30O14/c1-4-39-21(33)6-5-13-18(37-2)10-19-22(26(13)38-3)14(30)9-17(40-19)12-7-15(31)27(16(32)8-12)42-28-25(36)24(35)23(34)20(11-29)41-28/h5-10,20,23-25,28-29,31-32,34-36H,4,11H2,1-3H3 ethyl 3-[2-(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-dimethoxy-4-oxo-4H-chromen-6-yl]prop-2-enoate CCOC(=O)C=CC1=C(C=C2C(=C1OC)C(=O)C=C(O2)C3=CC(=C(C(=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC 0.900 163012657;163012658 COCONUT:(CNP0288054);SUPERNATURAL:(SN0027827);PUBCHEM:(163012657 163012658) 3145730 591.172 340 5.664 731124416452182057 731117655611546642 2712 +1 1 0.834 0.834 -53.094 1.000 1.000 239.458 C19H32O7 [M + H]+ C19H33O7+ NYLNHNDMNOPWAZ InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3 Byzantionoside B CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C 0.300 154790225;38346950;38346955;38346961;154496284;14135394;14135395;102383041;162941966;162941967;162941968;162941969;162941970;129316615;45359543;133561794;133562831 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040668);TeroMol:(TKC024673 TKC119640 TKC097969 TKC119639 TKC097970);SUPERNATURAL:(SN0258582);MESH:(14135394 14135395 38346961 133561794 133562831);FooDB:(FDB020465);PUBCHEM:(154790225 38346950 38346955 38346961 154496284 14135394 14135395 102383041 162941966 162941967 162941968 162941969 162941970 129316615 45359543 133561794 133562831);GNPS:(CCMSLIB00000849466);COCONUT:(CNP0212324);CHEBI:(168256 182754);DSSTox:(DTXSID801156058);LOTUS:(Q27264471 Q104664622 Q105187563 Q105187561 Q104401674 Q105187564 Q105187562 Q105187560);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NYLNHNDMNOPWAZ-UHFFFAOYSA-N) 138306130046 373.223 340 5.665 731124302258060698 731117655653489686 2713 +1 1 0.080 0.080 -217.652 0.993 0.963 45.557 C22H26N2O4 [M + H]+ C22H27N2O4+ DILXENIQRJYKLY InChI=1S/C22H26N2O4/c1-27-19-7-3-17(4-8-19)15-21(25)23-11-13-24(14-12-23)22(26)16-18-5-9-20(28-2)10-6-18/h3-10H,11-16H2,1-2H3 1,4-Bis[(4-methoxyphenyl)acetyl]piperazine COC1=CC=C(C=C1)CC(=O)N2CCN(CC2)C(=O)CC3=CC=C(C=C3)OC 2.100 1010420 SUPERNATURAL:(SN0066617);PUBCHEM:(1010420);PUBMED:(null) 1048642 383.197 340 5.666 731124418964570175 731117655691238426 2714 +1 1 0.033 0.033 -723.065 0.999 0.421 49.109 C21H19N5O5S [M + Na]+ C21H19N5NaO5S+ KULCJVFSPSLTIN InChI=1S/C21H19N5O5S/c22-10-13-4-1-2-6-18(13)32(27,28)26-16-12-31-19-15(11-30-20(16)19)25-21-23-8-7-14(24-21)17-5-3-9-29-17/h1-9,15-16,19-20,26H,11-12H2,(H,23,24,25) 2-cyano-N-(6-{[4-(furan-2-yl)pyrimidin-2-yl]amino}-hexahydrofuro[3,2-b]furan-3-yl)benzene-1-sulfonamide C1C(C2C(O1)C(CO2)NS(=O)(=O)C3=CC=CC=C3C#N)NC4=NC=CC(=N4)C5=CC=CO5 1.200 162812223;73140001;11913295 COCONUT:(CNP0064442);SUPERNATURAL:(SN0195715);PUBCHEM:(162812223 73140001 11913295) 3145730 476.099 340 5.666 731124215712791471 731117655804484646 2717 +1 1 0.262 0.262 -181.847 1.000 1.000 82.629 C14H15NO3 [M + H]+ C14H16NO3+ ZOZBLVYNAYBARF InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3 1-[3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidin-2-one COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O 1.600 15165557;139699815 COCONUT:(CNP0267632);SUPERNATURAL:(SN0476353);PUBCHEM:(15165557 139699815);LOTUS:(Q105380789 Q105380790 Q105380791);PUBMED:(null) 271581250 246.113 340 5.666 731124420365467733 731117655728987166 2715 +1 2 0.074 0.074 -369.368 0.298 0.194 25.535 C23H20ClN3O5 [M + H]+ C23H21ClN3O5+ ASTIMLHIGANNLU InChI=1S/C23H20ClN3O5/c1-16(32-22-12-8-20(9-13-22)27(29)30)23(28)26-25-14-17-4-10-21(11-5-17)31-15-18-2-6-19(24)7-3-18/h2-14,16H,15H2,1H3,(H,26,28) N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenoxy)propanamide CC(C(=O)NN=CC1=CC=C(C=C1)OCC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)[N+](=O)[O-] 5.200 9635508;92178333;92217822;3778017 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9635508 92178333 92217822 3778017) 67108866 454.117 340 5.666 731124421829279842 731117655770930210 2716 +1 1 0.043 0.043 -481.294 0.997 0.955 92.354 C31H27NO9 [M + H]+ C31H28NO9+ DGLRHSMWNDQLRR InChI=1S/C31H27NO9/c1-35-20-8-7-15(11-23(20)37-3)25-26-18-13-22(36-2)19(33)14-21(18)41-31(34)28(26)32-10-9-16-17(27(25)32)12-24(38-4)30(40-6)29(16)39-5/h7-14,33H,1-6H3 12-(3,4-dimethoxyphenyl)-7-hydroxy-8,16,17,18-tetramethoxy-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C(=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)OC)OC)OC)OC 6.300 11628251 COCONUT:(CNP0316688);SUPERNATURAL:(SN0065080);PUBCHEM:(11628251);LOTUS:(Q104978861) 271581186 558.177 340 5.667 731125105807019720 731117655850621994 2718 +1 2 0.031 0.031 -573.749 0.166 0.465 45.334 C26H28N6O4 [M + H]+ C26H29N6O4+ UKOIZHVRMHBXCU InChI=1S/C26H28N6O4/c1-33-23-10-18(11-24(34-2)26(23)35-3)30-25-17(14-27)15-28-20-13-22-21(12-19(20)25)29-16-32(22)5-4-31-6-8-36-9-7-31/h10-13,15-16H,4-9H2,1-3H3,(H,28,30) Anilinoimidazo[4,5-g]quinoline 20e COC1=CC(=CC(=C1OC)OC)NC2=C(C=NC3=CC4=C(C=C32)N=CN4CCN5CCOCC5)C#N 3.000 5330124 PUBCHEMANNOTATIONBIO;PUBCHEM:(5330124);PUBMED 16777282 489.224 340 5.667 731124226190162902 731117655892565038 2719 +1 1 0.055 0.055 -310.573 1.000 0.989 185.834 C26H41NO12 [M + H]+ C26H42NO12+ BRYXHVQKBQOGPS InChI=1S/C26H41NO12/c1-14(28)33-13-20-22(36-16(3)30)23(37-17(4)31)21(35-15(2)29)19(38-20)11-10-18-12-34-26(8,9)27(18)24(32)39-25(5,6)7/h18-23H,10-13H2,1-9H3 (4S)-2,2-Dimethyl-4-[2-(2-O,3-O,4-O,6-O-tetraacetyl-beta-D-glucopyranosyl)ethyl]oxazolidine-3-carboxylic acid tert-butyl ester CC(=O)OCC1C(C(C(C(O1)CCC2COC(N2C(=O)OC(C)(C)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C 1.800 15519564;11813699 PUBCHEM:(15519564 11813699) 2 560.271 340 5.668 731124234339695617 731117655938702386 2720 +1 1 0.051 0.051 -235.540 1.000 1.000 173.003 C16H26O8S [M - H2O + H]+ C16H25O7S+ QSZBBVUCDKDAQC InChI=1S/C16H26O8S/c1-3-11(5-9(15(21)22)7-13(17)18)25-12(4-2)6-10(16(23)24)8-14(19)20/h9-12H,3-8H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24) 2-[2-(5,6-Dicarboxyhexan-3-ylsulfanyl)butyl]butanedioic acid CCC(CC(CC(=O)O)C(=O)O)SC(CC)CC(CC(=O)O)C(=O)O 1.600 160510440 PUBCHEM:(160510440) 2 361.132 340 5.669 731124230174751722 731117655980645430 2721 +1 1 0.501 0.501 -233.316 1.000 0.993 77.140 C13H15NO3 [M + H]+ C13H16NO3+ NAYMCRXFMBIDTH InChI=1S/C13H15NO3/c1-3-8-14-13(16)7-5-10-4-6-11(15)12(9-10)17-2/h3-7,9,15H,1,8H2,2H3,(H,14,16) COC1=C(C=CC(=C1)C=CC(=O)NCC=C)O 1.817 85548334;139291976 COCONUT:(CNP0457900);SUPERNATURAL:(SN0240586);PUBCHEM:(85548334 139291976) 3145730 234.113 340 5.670 731124232003468278 731117656018394170 2722 +1 2 0.936 0.936 -48.963 0.030 0.000 51.500 C12H26O13 [M + Na]+ C12H26NaO13+ OUQWINXVEVHHCI InChI=1S/C12H26O13/c13-1-3(15)5(17)7(19)9(21)11(23)25-12(24)10(22)8(20)6(18)4(16)2-14/h3-24H,1-2H2 (2R,3S,4R,5R)-1-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]hexane-1,2,3,4,5,6-hexol C(C(C(C(C(C(O)OC(C(C(C(C(CO)O)O)O)O)O)O)O)O)O)O -7.300 87459471;57481493 PUBCHEM:(87459471 57481493) 2 401.125 340 5.672 731124240052337751 731117656056142910 2723 +1 1 0.227 0.227 -111.866 1.000 0.999 95.782 C12H18O9 [M + H]+ C12H19O9+ SRMPUFUIXKOQNR InChI=1S/C12H18O9/c13-5-7(15)11(19-3-1-17-9(3)5)21-12-8(16)6(14)10-4(20-12)2-18-10/h3-16H,1-2H2 Daggp C1C2C(O1)C(C(C(O2)OC3C(C(C4C(O3)CO4)O)O)O)O -3.300 53461969;125473 MESH:(125473);PUBCHEM:(53461969 125473);DSSTox:(DTXSID10927219);PUBMED:(null) 137438953542 307.103 340 5.673 731124241168022638 731117656098085954 2724 +1 1 0.060 0.072 -122.316 1.000 1.000 290.578 C13H22O2 [M + H]+ C13H23O2+ YPIOECZVNPAIKU InChI=1S/C13H22O2/c1-11(2,14)9-10-13(5)8-6-7-12(3,4)15-13/h14H,6-8H2,1-5H3 2-methyl-4-(2,6,6-trimethyloxan-2-yl)but-3-yn-2-ol CC1(CCCC(O1)(C)C#CC(C)(C)O)C 1.700 7061175;787938;2832770 COCONUT:(CNP0364071);SUPERNATURAL:(SN0456680);PUBCHEM:(7061175 787938 2832770);DSSTox:(DTXSID701165896);PUBMED:(null) 137442099266 211.170 340 5.674 731124422185795691 731117656140028998 2725 +1 1 0.024 0.024 -242.938 1.000 1.000 80.352 C17H25NO9 [M + H]+ C17H26NO9+ PWOPEQSKSIYNQW InChI=1S/C17H25NO9/c1-8(2)24-16-14(18-9(3)19)17(26-12(6)22)27-13(7-23-10(4)20)15(16)25-11(5)21/h13-17H,1,7H2,2-6H3,(H,18,19) [(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-prop-1-en-2-yloxyoxan-2-yl]methyl acetate CC(=C)OC1C(C(OC(C1OC(=O)C)COC(=O)C)OC(=O)C)NC(=O)C -0.110 132043440 PUBCHEM:(132043440) 2 388.161 340 5.674 731124320226459186 731117656219720782 2727 +1 1 0.141 0.141 -311.364 1.000 1.000 138.652 C27H39NO7 [M + H]+ C27H40NO7+ XKGDMUIDORFBTK InChI=1S/C27H39NO7/c1-19-10-6-4-8-12-24(35-27(28)33)23(31)15-14-22(30)11-7-5-9-13-26(32)34-25(17-19)21(3)16-20(2)18-29/h4,6,9-10,13-16,18,21-25,30-31H,5,7-8,11-12,17H2,1-3H3,(H2,28,33) 11,14-dihydroxy-4-methyl-2-(4-methyl-5-oxopent-3-en-2-yl)-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl carbamate CC1=CC=CCCC(C(C=CC(CCCC=CC(=O)OC(C1)C(C)C=C(C)C=O)O)O)OC(=O)N 3.400 53343091;162953205;162953206;76016966;164095930;11191020 COCONUT:(CNP0223999);SUPERNATURAL:(SN0432478);PUBCHEM:(53343091 162953205 162953206 76016966 164095930 11191020);LOTUS:(Q105329465);PUBMED 271581250 490.280 340 5.674 731124320771718718 731117656181972042 2726 +1 1 0.141 0.141 -362.782 1.000 1.000 119.394 C41H51N5O10 [M + Na]+ C41H51N5NaO10+ BRNVVRZOPMOJBI InChI=1S/C41H51N5O10/c1-25(2)19-20-56-32-17-13-30(14-18-32)22-34(41(54)55-5)46-38(51)27(4)43-39(52)33(21-29-11-15-31(47)16-12-29)45-36(49)24-42-37(50)26(3)44-40(53)35(48)23-28-9-7-6-8-10-28/h6-19,26-27,33-35,47-48H,20-24H2,1-5H3,(H,42,50)(H,43,52)(H,44,53)(H,45,49)(H,46,51) Paecilodepsipeptide C CC(C(=O)NC(CC1=CC=C(C=C1)OCC=C(C)C)C(=O)OC)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)O 4.100 163090190;16216415;102080712 COCONUT:(CNP0407966);SUPERNATURAL:(SN0033509);PUBCHEM:(163090190 16216415 102080712);LOTUS:(Q77520040);PUBMED;KNAPSACK:(BRNVVRZOPMOJBI-UHFFFAOYSA-N) 271581266 796.351 341 5.678 731124683960698278 731117656303606870 2729 +1 1 0.076 0.076 -311.304 1.000 0.994 42.830 C20H26O12 [M + Na]+ C20H26NaO12+ GZDQNTCTPTYRSO InChI=1S/C20H26O12/c1-29-16(25)7-11(8-21)31-20-19(28)18(27)17(26)14(32-20)9-30-15(24)5-3-10-2-4-12(22)13(23)6-10/h2-6,11,14,17-23,26-28H,7-9H2,1H3 methyl 3-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4-hydroxybutanoate COC(=O)CC(CO)OC1C(C(C(C(O1)COC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O -1.400 162863337;162863338 COCONUT:(CNP0126649);SUPERNATURAL:(SN0119252);PUBCHEM:(162863337 162863338) 3145730 481.132 341 5.678 731124240639540323 731117656341355610 2730 +1 1 0.568 0.568 -159.456 1.000 0.432 98.633 C20H29NO12 [M + H]+ C20H30NO12+ OCQMNDCGKQJTNY InChI=1S/C20H29NO12/c21-18(29)17(8-4-2-1-3-5-8)33-20-16(28)14(26)12(24)10(32-20)7-30-19-15(27)13(25)11(23)9(6-22)31-19/h1-5,9-17,19-20,22-28H,6-7H2,(H2,21,29) 2-phenyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}acetamide C1=CC=C(C=C1)C(C(=O)N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -3.600 53463159;3037437;90664212;11248520;181802 COCONUT:(CNP0324197);CHEBI:(181506);SUPERNATURAL:(SN0261800);PUBCHEM:(53463159 3037437 90664212 11248520 181802);DSSTox:(DTXSID90985094);GNPS:(CCMSLIB00000855576 CCMSLIB00000849854);PUBMED:(null) 137442103394 476.177 341 5.679 731124251523759289 731117656383298654 2731 +1 1 0.059 0.052 -253.485 1.000 0.498 175.772 C19H31NO10 [M + H]+ C19H32NO10+ JWVKUQCJIFXVFJ InChI=1S/C19H31NO10/c1-11(21)20-16-18(29-14(4)24)17(28-13(3)23)15(10-27-12(2)22)30-19(16)26-9-7-6-8-25-5/h15-19H,6-10H2,1-5H3,(H,20,21) [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxybutoxy)oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCCCCOC)COC(=O)C)OC(=O)C)OC(=O)C -0.300 139565733;165155941;148140557 PUBCHEM:(139565733 165155941 148140557) 2 434.203 341 5.681 731124257852964072 731117656500739178 2734 +1 1 0.275 0.275 -144.660 1.000 0.003 147.298 C19H28O10 [M + H]+ C19H29O10+ ZRGXCWYRIBRSQA InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2 Paxgp C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O -2.200 14704521;124905186;124905187;124905188;124905189;52325692;52325693;52325694;52325695;163190517;101714791;102397351;162882757;162882758;162882759;162882760;162882761;156613273;164166109;131129 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0041274);SUPERNATURAL:(SN0478184);MESH:(131129);FooDB:(FDB021186);PUBCHEM:(14704521 124905186 124905187 124905188 124905189 52325692 52325693 52325694 52325695 163190517 101714791 102397351 162882757 162882758 162882759 162882760 162882761 156613273 164166109 131129);GNPS:(CCMSLIB00000854917 CCMSLIB00000850106);COCONUT:(CNP0148741);METACYC:(CPD-14735);PLANTCYC:(CPD-14735);CHEBI:(136550 167926);DSSTox:(DTXSID30156266);LOTUS:(Q105381980 Q105381978 Q105381979 Q105381972 Q83024312);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ZRGXCWYRIBRSQA-UHFFFAOYSA-N) 138297874558 417.176 341 5.681 731124260596038918 731117656542682222 2735 +1 1 0.338 0.338 -81.514 1.000 0.984 58.344 C15H14N2O3 [M + H]+ C15H15N2O3+ IGNYCWGRAJGNKX InChI=1S/C15H14N2O3/c1-2-20-15(19)11-5-7-13(8-6-11)17-14(18)12-4-3-9-16-10-12/h3-10H,2H2,1H3,(H,17,18) Ethyl 4-(pyridine-3-carbonylamino)benzoate CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CN=CC=C2 2.298 279888 PUBCHEM:(279888);DSSTox:(DTXSID00299533);PUBMED:(null) 137438953538 271.108 341 5.683 731124242896075898 731117656580430962 2736 +1 1 0.720 0.720 -9.516 1.000 1.000 70.263 C9H10ClN5O2 [M + H]+ C9H11ClN5O2+ YWTYJOPNNQFBPC InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) N-[3-[(6-chloropyridin-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-yl]nitramide C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl 0.800 86287518;16212231;135446127;137183220;135527764;135541675;44629618;86418;11586930;138396114 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0040292);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(86287518 86418);SUPERNATURAL:(SN0462400);HSDB:(138261-41-3);MESH:(86287518 135527764 135541675);FooDB:(FDB020013);PUBCHEM:(86287518 16212231 135446127 137183220 135527764 135541675 44629618 86418 11586930 138396114);GNPS:(CCMSLIB00000579564);NORMAN:(NS00000361);CHEBI:(39168 39169 5870);KEGG:(C11110);DSSTox:(DTXSID40583589 DTXSID5032442 DTXSID70892777);LOTUS:(Q420098);PUBCHEMANNOTATIONDRUG;PUBMED 138367210350 256.060 341 5.685 731124239985228871 731117656622374006 2737 +1 1 0.188 0.188 -100.512 1.000 0.874 17.654 C16H26O7 [M + Na]+ C16H26NaO7+ HFZMEUJVXAHGHG InChI=1S/C16H26O7/c1-9(2)6-11(18)7-10(3)4-5-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,12-17,19-21H,5,7-8H2,1-3H3 2,6-dimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-2,6-dien-4-one CC(=CC(=O)CC(=CCOC1C(C(C(C(O1)CO)O)O)O)C)C 0.060 14527022;72732499 COCONUT:(CNP0270553);TeroMol:(TKC020076);SUPERNATURAL:(SN0124574);PUBCHEM:(14527022 72732499);LOTUS:(Q105027648) 279969794 353.158 341 5.685 731124243797851269 731117656660122746 2738 +1 1 0.007 0.007 -250.028 1.000 0.881 72.913 C18H33NO7 [M + H]+ C18H34NO7+ MFYDDEKFCNOLMW InChI=1S/C18H33NO7/c1-12(23-15(22)26-18(8,9)10)11-19(13(20)24-16(2,3)4)14(21)25-17(5,6)7/h12H,11H2,1-10H3 Carbonic acid 1-[bis(tert-butoxycarbonyl)amino]propane-2-yl tert-butyl ester CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(=O)OC(C)(C)C 4.000 102250596 PUBCHEM:(102250596) 2 376.234 341 5.685 731124261787221263 731117656794340478 2739 +1 1 0.262 0.344 -90.498 1.000 0.500 135.867 C16H26O7 [M + H3N + H]+ C16H30NO7+ HFZMEUJVXAHGHG InChI=1S/C16H26O7/c1-9(2)6-11(18)7-10(3)4-5-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,12-17,19-21H,5,7-8H2,1-3H3 2,6-dimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-2,6-dien-4-one CC(=CC(=O)CC(=CCOC1C(C(C(C(O1)CO)O)O)O)C)C 0.060 14527022;72732499 COCONUT:(CNP0270553);TeroMol:(TKC020076);SUPERNATURAL:(SN0124574);PUBCHEM:(14527022 72732499);LOTUS:(Q105027648) 279969794 348.202 341 5.686 731124248109595805 731117656840477826 2740 +1 1 0.088 0.088 -414.849 1.000 0.858 62.645 C19H29NO8 [M + H]+ C19H30NO8+ OCDRLZFZBHZTKQ InChI=1S/C19H29NO8/c1-11-9-19(26,12(2)21)17(24)28-14-6-8-20(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,21,25-26H,6-10H2,1-4H3 Onetine CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O 0.200 102059844;132282057;3713463 COCONUT:(CNP0114098);CHEBI:(136473);SUPERNATURAL:(SN0261407);PUBCHEM:(102059844 132282057 3713463);LOTUS:(Q110188540) 271581218 400.198 341 5.687 731124266249960742 731117656878226566 2741 +1 1 0.041 0.041 -299.203 1.000 1.000 55.726 C13H12FN3O2 [M + H]+ C13H13FN3O2+ ZQHJPIPGBODVTG InChI=1S/C13H12FN3O2/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8/h2-7H,15H2,1H3,(H,16,18) 2-Pyridinecarboxamide, 4-(4-amino-3-fluorophenoxy)-N-(methyl-d3)- CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)N)F 1.400 58729795;89387209;46835219;141340287 NORMAN:(NS00001934);CHEBI:(188516);PUBCHEM:(58729795 89387209 46835219 141340287);DSSTox:(DTXSID10676336) 137439215650 262.098 341 5.687 731124245844671633 731117656924363914 2742 +1 1 0.395 0.395 -35.363 1.000 0.999 168.762 C26H32O11 [M - H2O + H]+ C26H31O10+ SPWHQAUMLDQOFU InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3 Alaschanioside C COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)C=CCO 0.100 101453988;124900032;51693289;51693290;74184161;38352377;38352382;163194551;5316442;23786437;162984199;162984200;162984201;162984202;162984203;162984204;162984205;162984206;162984207;162984208;162984209;162984210;162984211;162984212;162984213;66552022;100914516;72375547;131752879;13648570;13648571;133556332 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0256627);HMDB:(HMDB0040636);CHEBI:(178113);SUPERNATURAL:(SN0352141);FooDB:(FDB020427);PUBCHEM:(101453988 124900032 51693289 51693290 74184161 38352377 38352382 163194551 5316442 23786437 162984199 162984200 162984201 162984202 162984203 162984204 162984205 162984206 162984207 162984208 162984209 162984210 162984211 162984212 162984213 66552022 100914516 72375547 131752879 13648570 13648571 133556332);DSSTox:(DTXSID201101843);LOTUS:(Q105257632 Q105257635 Q105257638 Q105257634 Q105257637 Q111734605);GNPS:(CCMSLIB00000848476 CCMSLIB00000848475);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SPWHQAUMLDQOFU-UHFFFAOYSA-N) 138297741434 503.192 341 5.691 731124265075555611 731117657008250002 2744 +1 1 0.042 0.133 -377.455 0.999 0.369 153.473 C26H35NO11 [M + H]+ C26H36NO11+ BTFMYVDAWDKTHJ InChI=1S/C26H35NO11/c1-4-13-15(8-17-14-9-19(35-3)18(34-2)7-12(14)5-6-27-17)16(24(32)33)11-36-25(13)38-26-23(31)22(30)21(29)20(10-28)37-26/h4,7,9,11,13,15,17,20-23,25-31H,1,5-6,8,10H2,2-3H3,(H,32,33) 4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid COC1=C(C=C2C(NCCC2=C1)CC3C(C(OC=C3C(=O)O)OC4C(C(C(C(O4)CO)O)O)O)C=C)OC -2.200 163056293;101718133 COCONUT:(CNP0342414);TeroMol:(TKC195157);SUPERNATURAL:(SN0034791);PUBCHEM:(163056293 101718133);LOTUS:(Q104945577) 279969794 538.229 341 5.692 731124273623547207 731117657050193046 2745 +1 1 0.029 0.029 -391.185 0.948 0.952 84.620 C20H36N10O9 [M + H]+ C20H37N10O9+ SXOIPUPAVHJORB InChI=1S/C20H36N10O9/c21-9(7-13(31)28-10(16(34)35)3-1-5-26-19(22)23)15(33)30-12(18(38)39)8-14(32)29-11(17(36)37)4-2-6-27-20(24)25/h9-12H,1-8,21H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)(H4,22,23,26)(H4,24,25,27) C(CC(C(=O)O)NC(=O)CC(C(=O)NC(CC(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)O)N)CN=C(N)N -7.900 56928112 CHEBI:(190272);KEGG:(C19713);PUBCHEM:(56928112) 290 561.274 342 5.692 731124282360282455 731117657087941786 2746 +1 1 0.328 0.328 -166.730 1.000 0.950 86.590 C20H20O4 [M + H]+ C20H21O4+ VDJKFYMBUNXNKW InChI=1S/C20H20O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-7,9-10,12-14,21,23H,8,11H2,1H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-4,6-dien-3-one COC1=C(C=CC(=C1)CCC(=O)C=C(C=CC2=CC=CC=C2)O)O 4.200 162954397 COCONUT:(CNP0225300);SUPERNATURAL:(SN0387313);PUBCHEM:(162954397);LOTUS:(Q105284203 Q105284202) 271581186 325.144 342 5.693 731124255890029789 731117657125690526 2747 +1 1 0.290 0.290 -62.249 1.000 1.000 77.001 C37H38O19 [M + H]+ C37H39O19+ ZVSLMENFANKRLA InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)41)3-9-25(43)51-14-24-28(45)30(47)32(49)36(54-24)56-35-31(48)27(44)23(13-38)53-37(35)55-34-29(46)26-20(42)11-18(40)12-22(26)52-33(34)16-4-6-17(39)7-5-16/h2-12,23-24,27-28,30-32,35-42,44-45,47-49H,13-14H2,1H3 {6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O)O 0.800 74978120;162957456;162957457;162957458;162957459;10462984;10795355;44259022 COCONUT:(CNP0228412);LIPIDMAPS:(LMPK12111952);SUPERNATURAL:(SN0481535);PUBCHEM:(74978120 162957456 162957457 162957458 162957459 10462984 10795355 44259022);LOTUS:(Q105384569);PUBMED:(null);KNAPSACK:(ZVSLMENFANKRLA-UHFFFAOYSA-N) 2419064914 787.209 342 5.694 731124384135069452 731117657167633570 2748 +1 1 0.777 0.915 -50.471 1.000 0.973 74.042 C17H17NO2 [M + H]+ C17H18NO2+ DUSFBAYEYGRYOT InChI=1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3 Caaverine COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)O 2.600 162874185;3467443;23335 COCONUT:(CNP0139086);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(84);SUPERNATURAL:(SN0075996);KEGG:(C09368);PUBCHEM:(162874185 3467443 23335);DSSTox:(DTXSID00219034);LOTUS:(Q27105227);KNAPSACK:(DUSFBAYEYGRYOT-UHFFFAOYSA-N) 137777643826 268.134 342 5.694 731124387435986744 731117657205382310 2749 +1 1 0.061 0.061 -392.547 1.000 0.999 73.686 C20H27NO7 [M + H]+ C20H28NO7+ WMKIQPAVTRWYKZ InChI=1S/C20H27NO7/c1-12(27-20-17(23)11-16(22)13(2)28-20)5-3-4-6-18(24)21-15-9-7-14(8-10-15)19(25)26/h4,6-10,12-13,16-17,20,22-23H,3,5,11H2,1-2H3,(H,21,24)(H,25,26) Ascr#8 CC1C(CC(C(O1)OC(C)CCC=CC(=O)NC2=CC=C(C=C2)C(=O)O)O)O 1.300 118900241;86289660;71528943;132282379;78099903;90448378 COCONUT:(CNP0261422);CHEBI:(78834 139713);LIPIDMAPS:(LMFA13040154);SUPERNATURAL:(SN0414206);PUBCHEM:(118900241 86289660 71528943 132282379 78099903 90448378);DSSTox:(DTXSID001115519) 139589582882 394.187 342 5.696 731124258322726136 731117657247325354 2750 +1 1 0.335 0.335 -407.201 1.000 1.000 135.775 C29H31NO7 [M + H]+ C29H32NO7+ PYOFNGXHJPGGIN InChI=1S/C29H31NO7/c1-6-36-25-15-20-16-27(31)30(21-11-8-18(9-12-21)29(32)35-5)28(22(20)17-26(25)37-7-2)19-10-13-23(33-3)24(14-19)34-4/h8-15,17,28H,6-7,16H2,1-5H3 methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)OC)C4=CC(=C(C=C4)OC)OC)OCC 4.600 1753063;1753064;3710965 COCONUT:(CNP0377305);SUPERNATURAL:(SN0298611);PUBCHEM:(1753063 1753064 3710965) 3145730 506.218 342 5.700 731124340359118454 731117657368960182 2753 +1 1 0.607 0.736 -47.818 1.000 1.000 108.208 C28H32O14 [M + H]+ C28H33O14+ AOXGLIJSZLOQNZ InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3 Margaritene CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)CO)O)O)O)O)O -0.600 95224454;95224451;95224452;95224453;124870810;124870811;124870812;163050081;163050082;163050083;163050084;163050085;70698254;45360149;44257875 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0333342);HMDB:(HMDB0037540);CHEBI:(70626 176170);LIPIDMAPS:(LMPK12110436);SUPERNATURAL:(SN0011400);FooDB:(FDB016622);PUBCHEM:(95224454 95224451 95224452 95224453 124870810 124870811 124870812 163050081 163050082 163050083 163050084 163050085 70698254 45360149 44257875);DSSTox:(DTXSID001318266);LOTUS:(Q27138959 Q104916021);GNPS:(CCMSLIB00000847182 CCMSLIB00000847203);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(AOXGLIJSZLOQNZ-UHFFFAOYSA-N) 140445225018 593.187 342 5.701 731124352187055753 731117657410903226 2754 +1 1 0.145 0.145 -355.267 1.000 1.000 45.653 C26H33NO13 [M + H]+ C26H34NO13+ WZYYEQMWVMXPDR InChI=1S/C26H33NO13/c1-2-15-16(6-5-13-8-14(23(34)35)10-27(9-13)7-3-4-19(29)30)17(24(36)37)12-38-25(15)40-26-22(33)21(32)20(31)18(11-28)39-26/h2,5-6,8,10,12,15-16,18,20-22,25-26,28,31-33H,1,3-4,7,9,11H2,(H,29,30)(H,34,35)(H,36,37) lonijaposide d C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=CC(=CN(C3)CCCC(=O)O)C(=O)O -1.100 163175286;163175287;163175288;163175289 COCONUT:(CNP0473686);SUPERNATURAL:(SN0424565);PUBCHEM:(163175286 163175287 163175288 163175289) 3145730 568.203 342 5.702 731124359455784618 731117657448651966 2755 +1 1 -Infinity -Infinity -153.771 0.874 0.558 92.447 C22H32O23 [M + Na]+ C22H32NaO23+ OWIWFSADCBPNGA InChI=1S/C22H32O23/c23-1-2(24)3(25)4(26)5(27)6(28)7(29)8(30)9(31)10(32)11(33)12(34)13(35)14(36)15(37)16(38)17(39)18(40)19(41)20(42)21(43)22(44)45/h2-9,23-43H,1H2,(H,44,45) C(C(C(C(C(C(C(C(C(C(=C(C(=C(C(=C(C(=C(C(=C(C(=C(C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O -5.400 54716978 PUBCHEM:(54716978) 2 687.125 342 5.702 731125524683774679 731117657486400706 2756 +1 1 0.401 0.401 -70.253 1.000 1.000 75.738 C28H32O14 [M + Na]+ C28H32NaO14+ AOXGLIJSZLOQNZ InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3 Margaritene CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)CO)O)O)O)O)O -0.600 95224454;95224451;95224452;95224453;124870810;124870811;124870812;163050081;163050082;163050083;163050084;163050085;70698254;45360149;44257875 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0333342);HMDB:(HMDB0037540);CHEBI:(70626 176170);LIPIDMAPS:(LMPK12110436);SUPERNATURAL:(SN0011400);FooDB:(FDB016622);PUBCHEM:(95224454 95224451 95224452 95224453 124870810 124870811 124870812 163050081 163050082 163050083 163050084 163050085 70698254 45360149 44257875);DSSTox:(DTXSID001318266);LOTUS:(Q27138959 Q104916021);GNPS:(CCMSLIB00000847182 CCMSLIB00000847203);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(AOXGLIJSZLOQNZ-UHFFFAOYSA-N) 140445225018 615.169 342 5.703 731124305768693157 731117657524149446 2757 +1 1 0.782 0.782 -95.013 1.000 1.000 81.840 C14H16N2O4 [M + H]+ C14H17N2O4+ NRDBZQPGVGOYNE InChI=1S/C14H16N2O4/c1-10(17)15-6-7-16-14(18)5-3-11-2-4-12-13(8-11)20-9-19-12/h2-5,8H,6-7,9H2,1H3,(H,15,17)(H,16,18) N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide CC(=O)NCCNC(=O)C=CC1=CC2=C(C=C1)OCO2 0.802 76860506;60419798 PUBCHEM:(76860506 60419798) 2 277.119 342 5.705 731124492494914043 731117657637395666 2760 +1 1 0.161 0.161 -139.572 0.231 0.232 5.811 C12H12N6 [M + Na]+ C12H12N6Na+ UWUCIHVBCVYCBJ InChI=1S/C12H12N6/c1-4-13-7-8(14-4)10-12(18-6(3)16-10)11-9(7)15-5(2)17-11/h1-3H3,(H,13,14)(H,15,17)(H,16,18) CC1=NC2=C3C(=C4C(=C2N1)NC(=N4)C)N=C(N3)C 1.800 14873275 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(14873275);PUBMED:(null) 16777282 263.101 342 5.707 731124308796980690 731117657675144406 2761 +1 1 0.021 0.079 -392.730 1.000 0.952 49.361 C21H27NO10 [M + H]+ C21H28NO10+ HJXMUXWOPDHTQS InChI=1S/C21H27NO10/c1-11(23)22-18-20(30-14(4)26)19(29-13(3)25)17(10-28-12(2)24)32-21(18)31-16-8-6-15(27-5)7-9-16/h6-9,17-21H,10H2,1-5H3,(H,22,23) [(3S,4R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)OC)COC(=O)C)OC(=O)C)OC(=O)C 0.900 42580302;42580303;42580304;4333986;124762653;124762654;41094362;41094363;41094364;41302865;96868324;6547785;6618203;102024656;75507740;132275113;24157250;98375872 SUPERNATURAL:(SN0127702);PUBCHEM:(42580302 42580303 42580304 4333986 124762653 124762654 41094362 41094363 41094364 41302865 96868324 6547785 6618203 102024656 75507740 132275113 24157250 98375872);PUBMED:(null) 1048642 454.172 342 5.708 731124494663369233 731117657717087450 2762 +1 1 0.198 0.198 -206.942 1.000 0.999 57.673 C15H17NO5 [M + H]+ C15H18NO5+ DAFFEEHNPGPWIM InChI=1S/C15H17NO5/c1-10(14(17)16-6-2-3-7-16)21-15(18)11-4-5-12-13(8-11)20-9-19-12/h4-5,8,10H,2-3,6-7,9H2,1H3 (1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzodioxole-5-carboxylate CC(C(=O)N1CCCC1)OC(=O)C2=CC3=C(C=C2)OCO3 2.000 18075924;8012432;8012436 PUBCHEM:(18075924 8012432 8012436) 2 292.119 342 5.708 731124497649713692 731117657754836190 2763 +1 1 0.155 0.171 -219.608 1.000 0.997 72.726 C14H17NO4 [M + H]+ C14H18NO4+ IUYVTLSEDKQGQY InChI=1S/C14H17NO4/c16-13(17)8-12-6-7-15(9-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17) 1-N-Cbz-pyrrolidine-3-acetic acid C1CN(CC1CC(=O)O)C(=O)OCC2=CC=CC=C2 1.500 74447195;15441533;25418136;44828596 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(74447195 15441533 25418136 44828596);DSSTox:(DTXSID20660807) 137506062338 264.123 343 5.715 731124375268310754 731117657792584930 2764 +1 1 0.020 0.020 -230.857 1.000 0.982 35.434 C14H17NO4 [M + Na]+ C14H17NNaO4+ IHKQSQACRMLKLX InChI=1S/C14H17NO4/c1-2-18-14(17)19-11-10-15-13(16)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,15,16) Ethyl 2-(3-phenylprop-2-enoylamino)ethyl carbonate CCOC(=O)OCCNC(=O)C=CC1=CC=CC=C1 2.300 6434377;39419 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434377 39419) 67108866 286.106 343 5.717 731124402204131262 731117657830333670 2765 +1 1 0.037 0.037 -146.198 1.000 1.000 92.230 C17H14O2 [M + H]+ C17H15O2+ ODUIAYFLNZAILA InChI=1S/C17H14O2/c1-11-8-9-15-14(10-11)12(2)16(17(18)19-15)13-6-4-3-5-7-13/h3-10H,1-2H3 4,6-dimethyl-3-phenyl-2H-chromen-2-one CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=CC=C3 3.800 688956 COCONUT:(CNP0166781);PUBCHEM:(688956);DSSTox:(DTXSID20351001) 137441050626 251.107 343 5.720 731124306406227398 731117657868082410 2766 +1 1 0.021 0.021 -362.886 1.000 0.990 63.231 C17H26N2O6 [M + H]+ C17H27N2O6+ XCEPDLGXLQKFCO InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) Bis(2-ethoxyethyl) (4-methyl-1,3-phenylene)biscarbamate CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC 1.900 330433 NORMAN:(NS00004447);PUBCHEM:(330433);DSSTox:(DTXSID90317593) 137439215618 355.187 343 5.722 731124315969240592 731117657905831150 2767 +1 1 0.069 0.069 -171.223 0.975 0.562 27.222 C10H7NO6S [M + K]+ C10H7KNO6S+ XSXPMEFGYQQBHC InChI=1S/C10H7NO6S/c12-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)11(13)14/h1-5,12H,(H,15,16,17) 4-Hydroxy-3-nitronaphthalene-1-sulphonic acid C1=CC=C2C(=C1)C(=CC(=C2O)[N+](=O)[O-])S(=O)(=O)O 1.900 3018258 NORMAN:(NS00062428);PUBCHEM:(3018258);DSSTox:(DTXSID50992365) 137439215618 307.962 343 5.723 731124689971135962 731117657943579890 2768 +1 1 0.033 0.033 -334.745 0.972 0.969 65.101 C25H24N2O6 [M + H]+ C25H25N2O6+ SFGSCFYUQRWURV InChI=1S/C25H24N2O6/c1-4-32-23-15-17(16-26-27-24(28)18-6-10-20(30-2)11-7-18)5-14-22(23)33-25(29)19-8-12-21(31-3)13-9-19/h5-16H,4H2,1-3H3,(H,27,28) 2-Ethoxy-4-(2-(4-methoxybenzoyl)carbohydrazonoyl)phenyl 4-methoxybenzoate CCOC1=C(C=CC(=C1)C=NNC(=O)C2=CC=C(C=C2)OC)OC(=O)C3=CC=C(C=C3)OC 4.500 51060204;75609581;92216638 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(51060204 75609581 92216638) 67108866 449.171 343 5.723 731124710921684508 731117657985522934 2769 +1 1 0.445 0.445 -187.838 1.000 0.278 67.687 C16H17NO3 [M + H]+ C16H18NO3+ NICURWGAEFHESQ InChI=1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19) Tembamide; (�)-Form COC1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2)O 2.000 6482976;10084553;177583 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0220698);HMDB:(HMDB0030639);CHEBI:(191753);SUPERNATURAL:(SN0246217);PUBCHEM:(6482976 10084553 177583);DSSTox:(DTXSID10934640);LOTUS:(Q105179741 Q72509517 Q105179742);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760866410 272.129 344 5.727 731124312173395433 731117658023271674 2770 +1 1 0.214 0.214 -170.191 1.000 1.000 210.701 C21H22O6 [M + H]+ C21H23O6+ UVDMRNDOXNATBL InChI=1S/C21H22O6/c1-5-8-24-20-17(22-3)10-14-12(2)18(27-19(14)21(20)23-4)13-6-7-15-16(9-13)26-11-25-15/h5-7,9-10,12,18H,1,8,11H2,2-4H3 (7S8S)-D-3'5'-Dimethoxy-34-Methylenedioxy-8.1'7.O.6'4'O.7'-Neolignan CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC4=C(C=C3)OCO4 4.200 162895562;15126684;72745618 COCONUT:(CNP0162943);SUPERNATURAL:(SN0380973);PUBCHEM:(162895562 15126684 72745618);LOTUS:(Q105279763) 271581186 371.150 344 5.728 731124377000558326 731117658061020414 2771 +1 1 0.180 0.180 -146.479 1.000 0.957 109.591 C13H18O8 [M + H]+ C13H19O8+ DIAGHNXUMSVOTM InChI=1S/C13H18O8/c14-10(15)2-6-1-7(3-11(16)17)9(5-13(20)21)8(6)4-12(18)19/h6-9H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21) 2-[2,3,4-Tris(carboxymethyl)cyclopentyl]acetic acid C1C(C(C(C1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O -0.400 69463385 PUBCHEM:(69463385) 2 303.108 344 5.728 731124384181206807 731117658115546370 2772 +1 1 0.316 0.316 -468.326 0.999 0.999 86.447 C36H40N6O9 [M + H]+ C36H41N6O9+ XOQTWYDDUUZVEY InChI=1S/C36H40N6O9/c1-23(37-31(43)18-19-32(44)45)33(46)40-29(22-25-11-6-3-7-12-25)36(49)41-20-8-13-30(41)35(48)39-28(21-24-9-4-2-5-10-24)34(47)38-26-14-16-27(17-15-26)42(50)51/h2-7,9-12,14-17,23,28-30H,8,13,18-22H2,1H3,(H,37,43)(H,38,47)(H,39,48)(H,40,46)(H,44,45) succinyl-Ala-Phe-Pro-Phe-p-nitroanilide CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)CCC(=O)O 2.800 56684139 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(56684139);PUBMED:(null) 16777282 701.294 344 5.729 731124357186666132 731117658153295110 2773 +1 1 0.564 0.564 -107.172 1.000 0.962 82.460 C19H21NO2 [M + H]+ C19H22NO2+ QZXYPJIKYJBSSC InChI=1S/C19H21NO2/c1-20(2)11-10-14-12-17(22-3)19(21)18-15-7-5-4-6-13(15)8-9-16(14)18/h4-9,12,21H,10-11H2,1-3H3 1-[2-(dimethylamino)ethyl]-3-methoxyphenanthren-4-ol CN(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)O)OC 4.300 162349327 COCONUT:(CNP0330972);SUPERNATURAL:(SN0319747);PUBCHEM:(162349327) 3145730 296.165 344 5.729 731124376711151338 731117658207821066 2774 +1 1 0.150 0.150 -649.979 0.996 0.980 165.237 C36H43N3O10 [M + Na]+ C36H43N3NaO10+ IMZVFYLKDHTZHB InChI=1S/C36H43N3O10/c1-11-44-29(40)22-23(30(41)45-12-2)27-35(19-37,26(22)38-33(5,6)7)36(20-17-15-16-18-21(20)48-27)25(32(43)47-14-4)24(31(42)46-13-3)28(49-36)39-34(8,9)10/h15-18,27H,11-14H2,1-10H3 tetraethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-2,3,3',4'-tetracarboxylate CCOC(=O)C1=C(C(=NC(C)(C)C)C2(C1OC3=CC=CC=C3C24C(=C(C(=NC(C)(C)C)O4)C(=O)OCC)C(=O)OCC)C#N)C(=O)OCC 4.100 102307959;71619374 PUBCHEM:(102307959 71619374) 2 700.282 344 5.729 731124402854248392 731117658262347022 2775 +1 1 -Infinity -Infinity -441.927 1.000 1.000 173.342 C28H40O15 [M + H]+ C28H41O15+ AZJNCPIRHFRIFV InChI=1S/C28H40O15/c1-5-12(8-29)13-7-18(37-3)42-26(36)20(13)25(35)40-16-6-14-15(24(34)38-4)10-39-27(19(14)11(16)2)43-28-23(33)22(32)21(31)17(9-30)41-28/h5,8,10-11,13-14,16-23,26-28,30-33,36H,6-7,9H2,1-4H3 Laciniatoside VI CC=C(C=O)C1CC(OC(C1C(=O)OC2CC3C(C2C)C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)OC -0.400 102150183 TeroMol:(TKC020669);SUPERNATURAL:(SN0019458);PUBCHEM:(102150183);LOTUS:(Q104921720) 277872642 617.245 344 5.739 731124397858832262 731117658304290066 2776 +1 1 0.024 0.024 -824.291 0.696 0.500 151.689 C29H39N5O11 [M + H]+ C29H40N5O11+ XXCHLLISXXYZOH InChI=1S/C29H39N5O11/c30-14-20-13-18(16-45-20)15-44-19-3-1-17(2-4-19)11-12-32-24(35)9-6-22(28(40)41)34-26(37)10-7-23(29(42)43)33-25(36)8-5-21(31)27(38)39/h1-4,13,16,21-23H,5-12,14-15,30-31H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H,40,41)(H,42,43) Methanofuran b C1=CC(=CC=C1CCNC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)N)OCC2=COC(=C2)CN -6.200 91820308;91820309 PUBCHEMANNOTATIONBIO;METACYC:(CPD-7628);PUBCHEM:(91820308 91820309);PUBCHEMANNOTATIONDRUG 50333698 634.271 344 5.739 731124408709496821 731117658342038806 2777 +1 1 0.264 0.264 -214.923 1.000 1.000 131.959 C17H29NO2 [M + H]+ C17H30NO2+ FEIGJMIASBLEIR InChI=1S/C17H29NO2/c1-3-8-17(4-2,13-10-14(13)18-20)9-7-12-11-5-6-15(19)16(11)12/h11-16,19H,3-10H2,1-2H3 (6S)-6-[3-ethyl-3-(2-nitrosocyclopropyl)hexyl]bicyclo[3.1.0]hexan-2-ol CCCC(CC)(CCC1C2C1C(CC2)O)C3CC3N=O 4.300 163545041 PUBCHEM:(163545041) 2 280.228 345 5.745 731124340451393153 731117658383981850 2778 +1 1 0.089 0.089 -272.244 1.000 0.928 172.884 C22H39NO11 [M + H]+ C22H40NO11+ BUGZMDLMIRKFTB InChI=1S/C22H39NO11/c1-10(2)6-7-29-18-17(32-21-19(18)33-22(4,5)34-21)12(26)9-30-20-14(23-11(3)25)16(28)15(27)13(8-24)31-20/h10,12-21,24,26-28H,6-9H2,1-5H3,(H,23,25) N-(2-{2-[2,2-dimethyl-6-(3-methylbutoxy)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid CC(C)CCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C -0.900 95370590;95370591;16397385;3734244 COCONUT:(CNP0336194);SUPERNATURAL:(SN0035644);PUBCHEM:(95370590 95370591 16397385 3734244) 3145730 494.260 345 5.746 731124358168133279 731117658421730590 2779 +1 1 0.748 0.748 -201.710 1.000 1.000 68.212 C16H21NO6 [M + H]+ C16H22NO6+ HJGDKFIOFMQDOU InChI=1S/C16H21NO6/c1-21-12-7-10(8-13(22-2)15(12)23-3)9-14(18)17-6-4-5-11(17)16(19)20/h7-8,11H,4-6,9H2,1-3H3,(H,19,20) 1-[2-(3,4,5-Trimethoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid COC1=CC(=CC(=C1OC)OC)CC(=O)N2CCCC2C(=O)O 1.300 69550186;119371172;18624658 PUBCHEM:(69550186 119371172 18624658) 2 324.145 345 5.749 731124394096541552 731117658459479330 2780 +1 2 0.054 0.054 -298.658 0.041 0.275 60.854 C18H16Cl2N4O4 [M + H]+ C18H17Cl2N4O4+ ZTTBMJFGNVFXSK InChI=1S/C18H16Cl2N4O4/c1-10-7-14(23-28-10)21-15(25)9-27-18(26)16-11(2)22-24(17(16)20)8-12-5-3-4-6-13(12)19/h3-7H,8-9H2,1-2H3,(H,21,23,25) 5-Chloro-1-[(2-chlorophenyl)methyl]-3-methyl-4-pyrazolecarboxylic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester CC1=CC(=NO1)NC(=O)COC(=O)C2=C(N(N=C2C)CC3=CC=CC=C3Cl)Cl 3.800 2571615 CHEBI:(111283);PUBCHEM:(2571615);PUBMED:(null) 98 423.062 345 5.749 731124483607183824 731117658547559722 2782 +1 1 0.094 0.094 -322.052 1.000 1.000 29.212 C16H21NO6 [M + Na]+ C16H21NNaO6+ XBJGLGIHWMWNGL InChI=1S/C16H21NO6/c1-10(2)12-9-13(18)17(16(12)22)6-4-15(21)23-7-5-11(3)8-14(19)20/h8-10H,4-7H2,1-3H3,(H,19,20) 5-({3-[2,5-dioxo-3-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]propanoyl}oxy)-3-methylpent-2-enoic acid CC(C)C1=CC(=O)N(C1=O)CCC(=O)OCCC(=CC(=O)O)C 1.300 71608381;78131463 COCONUT:(CNP0241377);SUPERNATURAL:(SN0425586);PUBCHEM:(71608381 78131463) 3145730 346.127 345 5.750 731124396009144187 731117658585308462 2783 +1 1 0.031 0.031 -479.516 1.000 1.000 51.992 C18H28N2O6 [M + H]+ C18H29N2O6+ JONCDJKRGMZBBL InChI=1S/C18H28N2O6/c1-10(14-12(21)7-18(5,6)8-13(14)22)19-9-11(15(23)24)20-16(25)26-17(2,3)4/h11,21H,7-9H2,1-6H3,(H,20,25)(H,23,24) (R)-2-((tert-Butoxycarbonyl)amino)-3-((1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl)amino)propanoic acid CC(=NCC(C(=O)O)NC(=O)OC(C)(C)C)C1=C(CC(CC1=O)(C)C)O 1.400 137705087;135742639;135742654 COCONUT:(CNP0460529);PUBCHEM:(137705087 135742639 135742654) 2097154 369.203 345 5.750 731124360307228341 731117658631445810 2784 +1 1 0.045 0.045 -212.284 1.000 0.999 121.804 C19H33NO10 [M + H]+ C19H34NO10+ FTNLNPUXJSZBST InChI=1S/C19H33NO10/c1-5-6-24-7-8-25-9-10-26-19-16(20)18(29-14(4)23)17(28-13(3)22)15(30-19)11-27-12(2)21/h15-19H,5-11,20H2,1-4H3 [(3R,6R)-3,4-diacetyloxy-5-amino-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CCCOCCOCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)N -0.500 70854487 PUBCHEM:(70854487) 2 436.219 345 5.752 731124714818192946 731117658715331898 2786 +1 1 0.056 0.143 -107.635 1.000 1.000 213.646 C11H12O4 [M + H]+ C11H13O4+ BMPQVHKZLQTDRP InChI=1S/C11H12O4/c1-7(12)4-5-9-8(2)10(14-3)6-11(13)15-9/h4-6H,1-3H3 Citreopyrone F CC1=C(OC(=O)C=C1OC)C=CC(=O)C 0.500 85167048;10512538 COCONUT:(CNP0281050);MiMeDB:(MMDBc0009343);SUPERNATURAL:(SN0029646);PUBCHEM:(85167048 10512538);LOTUS:(Q104938488 Q77425296) 1345323010 209.081 345 5.756 731124398420869010 731117658757274942 2787 +1 1 0.681 0.845 -38.342 1.000 1.000 99.667 C28H32O15 [M + H]+ C28H33O15+ VGGSULWDCMWZPO InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3 Spinosin COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O -1.100 14730432;14730433;23451489;137705339;162910203;162910204;155692;117933643;122173263 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258422);BloodExposome:(14730433 155692);LIPIDMAPS:(LMPK12110988);SUPERNATURAL:(SN0389474);MESH:(155692);PUBCHEM:(14730432 14730433 23451489 137705339 162910203 162910204 155692 117933643 122173263);COCONUT:(CNP0178975);CHEBI:(81360);KEGG:(C17834);DSSTox:(DTXSID50222396);LOTUS:(Q27155298 Q105285804);PUBMED:(null);KNAPSACK:(VGGSULWDCMWZPO-UHFFFAOYSA-N) 139878990206 609.182 346 5.759 731124385569521442 731117658795023682 2788 +1 2 0.036 0.036 -167.670 0.125 0.070 13.753 C13H17ClFN3O [M + K]+ C13H17ClFKN3O+ CKHHIAAVUSMGLW InChI=1S/C13H17ClFN3O/c14-9-5-10(15)7-12(6-9)17-13(19)8-18-3-1-11(16)2-4-18/h5-7,11H,1-4,8,16H2,(H,17,19) 2-(4-aminopiperidin-1-yl)-N-(3-chloro-5-fluorophenyl)acetamide C1CN(CCC1N)CC(=O)NC2=CC(=CC(=C2)Cl)F 1.500 107365669 PUBCHEM:(107365669) 2 324.068 346 5.759 731124401944084405 731117658832772422 2789 +1 1 0.011 0.057 -494.304 0.994 0.951 50.179 C25H31NO7 [M + H]+ C25H32NO7+ CURZPSVPHCAUTE InChI=1S/C25H31NO7/c1-7-15(4)23(28)20-12-21(33-17(6)27)26-11-10-19(22(20)26)14-32-25(30)18(9-3)13-31-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3 3-{[3-(acetyloxy)-1-(2-methylbut-2-enoyl)-2,3-dihydro-1H-pyrrolizin-7-yl]methoxy}-2-ethylidene-3-oxopropyl 2-methylbut-2-enoate CC=C(C)C(=O)C1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C(=CC)C)OC(=O)C 3.000 162852504;162852505 COCONUT:(CNP0114989);SUPERNATURAL:(SN0056102);PUBCHEM:(162852504 162852505);LOTUS:(Q111239003) 271581186 458.218 346 5.759 731124418163458100 731117658912464206 2791 +1 1 0.630 0.720 -47.679 1.000 1.000 70.090 C28H32O15 [M + Na]+ C28H32NaO15+ VGGSULWDCMWZPO InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3 Spinosin COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O -1.100 14730432;14730433;23451489;137705339;162910203;162910204;155692;117933643;122173263 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258422);BloodExposome:(14730433 155692);LIPIDMAPS:(LMPK12110988);SUPERNATURAL:(SN0389474);MESH:(155692);PUBCHEM:(14730432 14730433 23451489 137705339 162910203 162910204 155692 117933643 122173263);COCONUT:(CNP0178975);CHEBI:(81360);KEGG:(C17834);DSSTox:(DTXSID50222396);LOTUS:(Q27155298 Q105285804);PUBMED:(null);KNAPSACK:(VGGSULWDCMWZPO-UHFFFAOYSA-N) 139878990206 631.164 346 5.760 731124423074988142 731117658950212946 2792 +1 1 0.008 0.008 -402.405 1.000 0.929 74.535 C27H37N5O11 [M + H]+ C27H38N5O11+ HMIZCIYTOAXBDV InChI=1S/C27H37N5O11/c1-3-13-41-20-27(21-42-14-4-2,19-29-23(37)15-28)22-43-18-26(40)32(16-24(38)30(5-9-33)6-10-34)17-25(39)31(7-11-35)8-12-36/h9-12H,5-8,15-22,28H2,1-2H3,(H,29,37) 2-amino-N-[2-[[2-[bis[2-[bis(2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethoxy]methyl]-3-prop-1-ynoxy-2-(prop-1-ynoxymethyl)propyl]acetamide CC#COCC(CNC(=O)CN)(COCC(=O)N(CC(=O)N(CC=O)CC=O)CC(=O)N(CC=O)CC=O)COC#CC -2.700 117768317 PUBCHEM:(117768317) 2 608.256 346 5.762 731124443845181641 731117658996350294 2793 +1 1 0.087 0.087 -435.412 1.000 1.000 46.215 C24H30N2O6 [M + H]+ C24H31N2O6+ VGWCXJKEMIUARB InChI=1S/C24H30N2O6/c1-29-21-10-17-6-9-26(13-18(17)11-22(21)30-2)24(28)16-32-23-15-31-19(12-20(23)27)14-25-7-4-3-5-8-25/h10-12,15H,3-9,13-14,16H2,1-2H3 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-2-[(piperidin-1-yl)methyl]-4H-pyran-4-one COC1=C(C=C2CN(CCC2=C1)C(=O)COC3=COC(=CC3=O)CN4CCCCC4)OC 2.000 51052339 COCONUT:(CNP0121846);SUPERNATURAL:(SN0389974);PUBCHEM:(51052339) 3145730 443.218 346 5.765 731124411888779282 731117659147345254 2797 +1 1 0.099 0.099 -194.030 0.739 0.729 70.670 C15H26N8O4 [M + H]+ C15H27N8O4+ TVQGUFGDVODUIF InChI=1S/C15H26N8O4/c1-8(14(26)27)22-13(25)11(3-2-4-20-15(17)18)23-12(24)10(16)5-9-6-19-7-21-9/h6-8,10-11H,2-5,16H2,1H3,(H,19,21)(H,22,25)(H,23,24)(H,26,27)(H4,17,18,20) H-DL-His-DL-Arg-DL-Ala-OH CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CN=CN1)N -4.900 145455744;18221234 CHEBI:(164228);PUBCHEM:(145455744 18221234) 34 383.213 346 5.765 731124423955792004 731117659189288298 2798 +1 1 0.376 0.376 -179.830 1.000 0.989 63.778 C15H15NO4 [M + H]+ C15H16NO4+ HFWMKEZVIXMTNH InChI=1S/C15H15NO4/c1-18-13-5-3-12(11-14(13)19-2)4-6-15(17)16-7-9-20-10-8-16/h3-11H,1-2H3 (e)-3-(3,4-Dimethoxyphenyl)-1-(4h-1,4-oxazin-4-yl) prop-2-en-1-one COC1=C(C=C(C=C1)C=CC(=O)N2C=COC=C2)OC 1.600 134693377 PUBCHEM:(134693377) 2 274.108 346 5.769 731124388333567812 731117659264785778 2800 +1 1 0.363 0.716 -77.316 1.000 0.992 12.571 C19H30O7 [M + Na]+ C19H30NaO7+ SZOPSAFLRCYJCX InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3 (6R,9S)-3-Oxo-Alpha-Ionol Beta-D-Glucoside CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C 0.000 154791031;21630888;101449893;38346679;38346683;9820702;163014446;163014440;163014441;163014442;163014443;163014444;163014445;101641608;101641609;44715458;131752058;73815024 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0289995);HMDB:(HMDB0036822);TeroMol:(TKC106672 TKC025174 TKC106673);CHEBI:(141407 169794);SUPERNATURAL:(SN0359544);FooDB:(FDB015770);PUBCHEM:(154791031 21630888 101449893 38346679 38346683 9820702 163014446 163014440 163014441 163014442 163014443 163014444 163014445 101641608 101641609 44715458 131752058 73815024);LOTUS:(Q105264300 Q105264304 Q105264301 Q105264303 Q105264302);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SZOPSAFLRCYJCX-UHFFFAOYSA-N) 867172474 393.189 346 5.770 731124403789578207 731117659302534518 2801 +1 1 0.124 0.180 -110.557 1.000 1.000 272.558 C13H20O2 [M + H]+ C13H21O2+ LFINYQLDKKVZCA InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,12H,7-8H2,1-4H3 3,3,5-trimethyl-4-(3-oxobut-1-en-1-yl)cyclohexan-1-one CC1CC(=O)CC(C1C=CC(=O)C)(C)C 1.900 21630917;135390877;137552078;73815041 COCONUT:(CNP0133015);TeroMol:(TKC025322);SUPERNATURAL:(SN0203939);PUBCHEM:(21630917 135390877 137552078 73815041);LOTUS:(Q105151027) 279969794 209.154 346 5.770 731124389545721679 731117659340283258 2802 +1 1 0.095 0.095 -229.937 1.000 0.999 103.934 C22H32O9 [M + H]+ C22H33O9+ OJBCMLLFVXXDGS InChI=1S/C22H32O9/c1-11-6-14-21(9-28-12(2)23,7-13(11)30-15(24)8-19(3,4)27)20(5)17(26)16(25)18(31-14)22(20)10-29-22/h6,13-14,16-18,25-27H,7-10H2,1-5H3 2'-[(acetyloxy)methyl]-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate CC1=CC2C(CC1OC(=O)CC(C)(C)O)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C -1.000 75069422;50909131;50986318;102223911;3034804;10433370;44559327 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0036162);TeroMol:(TKC041431);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0266781);MESH:(44559327);FooDB:(FDB015015);PUBCHEM:(75069422 50909131 50986318 102223911 3034804 10433370 44559327);COCONUT:(CNP0190581);CHEBI:(172679);DSSTox:(DTXSID501021333 DTXSID80999701);LOTUS:(Q27896356);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138373234798 441.212 346 5.771 731124403152043988 731117659382226302 2803 +1 2 0.014 0.014 -377.195 0.041 0.030 69.348 C16H28N4O8 [M + Na]+ C16H28N4NaO8+ WDLRUFUQRNWCPK InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28) 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O -10.600 101123194;21299861;29980160;10549615;121841 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0074340);NORMAN:(NS00006315);HMDB:(HMDB0251592);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(121841);CHEBI:(61028);SUPERNATURAL:(SN0407333);MESH:(121841);PUBCHEM:(101123194 21299861 29980160 10549615 121841);DSSTox:(DTXSID60208984);PUBCHEMANNOTATIONDRUG;PUBMED 137563996270 427.180 346 5.771 731124457115959560 731117659419975042 2804 +1 1 0.104 0.104 -743.889 1.000 0.405 70.316 C26H35NO12 [M + H]+ C26H36NO12+ CGXWHRBULBGYJY InChI=1S/C26H35NO12/c1-3-36-19(31)5-4-13-8-15-16(14-9-18(30)27-10-14)12-37-22(15)23(35-2)21(13)39-25-26(34,6-7-28)24(33)20(32)17(11-29)38-25/h8,12,14,17,20,24-25,28-29,32-34H,3-7,9-11H2,1-2H3,(H,27,30) ethyl 3-[7-methoxy-3-(5-oxopyrrolidin-3-yl)-6-{[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl]propanoate CCOC(=O)CCC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)(CCO)O)OC)OC=C2C4CC(=O)NC4 -0.300 163051223;163051224;163051225 COCONUT:(CNP0334909);SUPERNATURAL:(SN0045466);PUBCHEM:(163051223 163051224 163051225) 3145730 554.224 346 5.773 731124411620343816 731117659461918086 2805 +1 1 0.729 0.752 -55.501 1.000 1.000 238.833 C19H30O7 [M + H]+ C19H31O7+ SZOPSAFLRCYJCX InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3 (6R,9S)-3-Oxo-Alpha-Ionol Beta-D-Glucoside CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C 0.000 154791031;21630888;101449893;38346679;38346683;9820702;163014446;163014440;163014441;163014442;163014443;163014444;163014445;101641608;101641609;44715458;131752058;73815024 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0289995);HMDB:(HMDB0036822);TeroMol:(TKC106672 TKC025174 TKC106673);CHEBI:(141407 169794);SUPERNATURAL:(SN0359544);FooDB:(FDB015770);PUBCHEM:(154791031 21630888 101449893 38346679 38346683 9820702 163014446 163014440 163014441 163014442 163014443 163014444 163014445 101641608 101641609 44715458 131752058 73815024);LOTUS:(Q105264300 Q105264304 Q105264301 Q105264303 Q105264302);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SZOPSAFLRCYJCX-UHFFFAOYSA-N) 867172474 371.207 346 5.773 731124466049827153 731117659499666826 2806 +1 1 0.107 0.107 -375.969 0.991 0.782 50.035 C25H33NO13 [M + H]+ C25H34NO13+ SFGTUXIIHVODJF InChI=1S/C25H33NO13/c1-3-15-16(5-4-13-8-14(21(31)32)10-26(9-13)6-7-27)17(22(33)36-2)12-37-23(15)39-24-20(30)25(34,35)19(29)18(11-28)38-24/h3-5,8,10,12,15-16,18-20,23-24,27-30,34-35H,1,6-7,9,11H2,2H3,(H,31,32) COC(=O)C1=COC(C(C1C=CC2=CC(=CN(C2)CCO)C(=O)O)C=C)OC3C(C(C(C(O3)CO)O)(O)O)O -2.000 163164525;163164526;163164527;163164528;163164529;163164530 COCONUT:(CNP0466882);PUBCHEM:(163164525 163164526 163164527 163164528 163164529 163164530) 2097154 556.203 347 5.777 731124391563181908 731117659537415566 2807 +1 1 0.158 0.158 -113.585 1.000 0.999 100.827 C12H18O9 [M + H]+ C12H19O9+ SRMPUFUIXKOQNR InChI=1S/C12H18O9/c13-5-7(15)11(19-3-1-17-9(3)5)21-12-8(16)6(14)10-4(20-12)2-18-10/h3-16H,1-2H2 Daggp C1C2C(O1)C(C(C(O2)OC3C(C(C4C(O3)CO4)O)O)O)O -3.300 53461969;125473 MESH:(125473);PUBCHEM:(53461969 125473);DSSTox:(DTXSID10927219);PUBMED:(null) 137438953542 307.103 347 5.778 731124407837081578 731117659575164306 2808 +1 1 0.005 0.005 -423.503 0.998 0.164 167.755 C21H33N5O8 [M + Na]+ C21H33N5NaO8+ PEKCKHJBOZTJNZ InChI=1S/C21H33N5O8/c1-4-14(27)7-8-15(28)9-24-20(33)26(13-17(30)12-23-19(32)6-3)21(34)25-11-16(29)10-22-18(31)5-2/h4-6,15-17,28-30H,1-3,7-13H2,(H,22,31)(H,23,32)(H,24,33)(H,25,34) N-[2-hydroxy-3-[[(2-hydroxy-5-oxohept-6-enyl)carbamoyl-[2-hydroxy-3-(prop-2-enoylamino)propyl]carbamoyl]amino]propyl]prop-2-enamide C=CC(=O)CCC(CNC(=O)N(CC(CNC(=O)C=C)O)C(=O)NCC(CNC(=O)C=C)O)O -1.200 88901685 PUBCHEM:(88901685) 2 506.224 347 5.779 731124425033728145 731117659612913046 2809 +1 1 0.423 0.423 -91.108 1.000 1.000 178.045 C18H39NO4 [M + H]+ C18H40NO4+ GRPPHHAUXGLRRP InChI=1S/C18H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15(21)13-17(22)18(23)16(19)14-20/h15-18,20-23H,2-14,19H2,1H3 2-Aminooctadecane-1,3,4,6-tetrol CCCCCCCCCCCCC(CC(C(C(CO)N)O)O)O 3.300 138690471;142604450 PUBCHEM:(138690471 142604450) 2 334.296 347 5.780 731124393731637098 731117659654856090 2810 +1 2 0.492 0.492 -76.009 0.150 0.021 161.646 C22H26O8 [M + H]+ C22H27O8+ KOWMJRJXZMEZLD InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3 Syringaresinol COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC 2.200 144370274;9909921;163717790;137705951;124300896;101663451;101757722;89843520;126970062;138724323;10669690;59871518;100067;332426;443023;12309694;12309695;11604108;11796268 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038928 HMDB0303494);BloodExposome:(332426 443023 100067);SUPERNATURAL:(SN0191428);MESH:(100067 443023);FooDB:(FDB014720 FDB018395);PUBCHEM:(144370274 9909921 163717790 137705951 124300896 101663451 101757722 89843520 126970062 138724323 10669690 59871518 100067 332426 443023 12309694 12309695 11604108 11796268);GNPS:(CCMSLIB00000847714);COCONUT:(CNP0249408);NORMAN:(NS00097022);METACYC:(Androgens CPD-20971 CPD-20972 Imidazoles Sophorosyloxy-FAs-O-6-Acet Syringaresinol);CHEBI:(49212 47 49211);KEGG:(C10889);DSSTox:(DTXSID301314744 DTXSID30944049 DTXSID401314759 DTXSID901316029);LOTUS:(Q105144024 Q105144018 Q105144019 Q105144020 Q113955672 Q105144017 Q27121535 Q7663351 Q105144022 Q105144016 Q27121534);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KOWMJRJXZMEZLD-UHFFFAOYSA-N) 138302200190 419.171 347 5.783 731124419685990476 731117659692604830 2811 +1 1 0.058 0.058 -666.717 0.714 0.486 153.486 C26H31N5O7S [M + H]+ C26H32N5O7S+ GBWGSAFTMAGBJO InChI=1S/C26H31N5O7S/c1-4-7-20(31-11-6-8-17(26(31)36)28-24(34)19-12-15(3)38-30-19)25(35)29-18(13-16-9-10-27-23(16)33)21(39)14-22(32)37-5-2/h1,6,8,11-12,16,18,20-21,39H,5,7,9-10,13-14H2,2-3H3,(H,27,33)(H,28,34)(H,29,35) ethyl (3R,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate CCOC(=O)CC(C(CC1CCNC1=O)NC(=O)C(CC#C)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C)S 1.000 53352195;166449426 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(53352195 166449426) 16777218 558.202 347 5.783 731124500959019583 731117659730353570 2812 +1 1 0.139 0.139 -351.001 0.724 0.718 43.403 C21H32O16 [M + Na]+ C21H32NaO16+ FHLMLGHLRLFHDS InChI=1S/C21H32O16/c22-3-6-8(25)10(27)12(29)17(33-6)35-19-14-20(1-2-32-19,15(31)16-21(14,5-24)36-16)37-18-13(30)11(28)9(26)7(4-23)34-18/h1-2,6-19,22-31H,3-5H2 Calycinoside C1=COC(C2C1(C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O -5.900 163103970;163103971;101929007 COCONUT:(CNP0424283);TeroMol:(TKC020905);SUPERNATURAL:(SN0085831);PUBCHEM:(163103970 163103971 101929007);KNAPSACK:(FHLMLGHLRLFHDS-UHFFFAOYSA-N) 11534354 563.157 347 5.784 731124437725692093 731117659843599790 2815 +1 1 0.234 0.234 -138.897 1.000 1.000 164.922 C21H22O7 [M + H]+ C21H23O7+ DDGVRFAFSCAHHH InChI=1S/C21H22O7/c1-25-16-9-13(10-17(26-2)20(16)23)5-7-15(22)8-6-14-11-18(27-3)21(24)19(12-14)28-4/h5-12,23-24H,1-4H3 1,5-Bis(3,5-dimethoxy-4-hydroxyphenyl)-1,4-pentadien-3-one COC1=CC(=CC(=C1O)OC)C=CC(=O)C=CC2=CC(=C(C(=C2)OC)O)OC 3.300 67519359;10691533 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(67519359 10691533);PUBMED:(null) 16777282 387.145 347 5.784 731124454880395516 731117659805851050 2814 +1 1 0.101 0.101 -228.163 1.000 1.000 136.079 C19H28O9 [M + H]+ C19H29O9+ CARBKNMTOCAZKK InChI=1S/C19H28O9/c1-10-6-12(22)7-18(3,19(10,26)5-4-11(2)21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,13-17,20,23-26H,7-9H2,1-3H3 CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)COC2C(C(C(C(O2)CO)O)O)O -1.398 TeroMol:(TKC026998) 8388608 401.181 347 5.786 731124446667948262 731117659881348530 2816 +1 1 0.755 0.807 -57.788 1.000 0.996 48.003 C28H36O13 [M + Na]+ C28H36NaO13+ WEKCEGQSIIQPAQ InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3 Acanthoside B COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC 0.400 154827848;134134621;101423838;124708078;4486984;144370300;156059255;5318072;161481407;137658617;101701119;162941257;162941258;162941259;162941260;162941261;162941262;162941263;69086668;10325887;45027870;45482321;443024;11966055 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038261);BloodExposome:(443024);SUPERNATURAL:(SN0408041);MESH:(443024 101701119);FooDB:(FDB017557);PUBCHEM:(154827848 134134621 101423838 124708078 4486984 144370300 156059255 5318072 161481407 137658617 101701119 162941257 162941258 162941259 162941260 162941261 162941262 162941263 69086668 10325887 45027870 45482321 443024 11966055);GNPS:(CCMSLIB00000845753 CCMSLIB00000847220);COCONUT:(CNP0211640);CHEBI:(28603 168616);KEGG:(C10890);DSSTox:(DTXSID10994623);LOTUS:(Q105303103 Q105303116 Q105303117 Q27103792 Q105303115 Q105303098 Q105303113 Q105303114 Q105303112);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WEKCEGQSIIQPAQ-UHFFFAOYSA-N) 138301935998 603.206 347 5.789 731124453504663793 731117659923291574 2817 +1 2 0.064 0.064 -346.339 0.074 0.147 9.360 C23H26N4O4 [M + Na]+ C23H26N4NaO4+ GCWMYSIFLMZVLZ InChI=1S/C23H26N4O4/c1-29-19-7-3-17(4-8-19)21-22(18-5-9-20(30-2)10-6-18)25-27(23(28)24-21)12-11-26-13-15-31-16-14-26/h3-10H,11-16H2,1-2H3 1,2,4-Triazin-3(2H)-one, 5,6-bis(4-methoxyphenyl)-2-(2-(4-morpholinyl)ethyl)- COC1=CC=C(C=C1)C2=NC(=O)N(N=C2C3=CC=C(C=C3)OC)CCN4CCOCC4 2.400 3069200 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3069200);DSSTox:(DTXSID30233384) 137506062338 445.184 347 5.791 731124475424096662 731117659961040314 2818 +1 1 0.335 0.335 -89.024 1.000 1.000 179.333 C22H24O7 [M + H]+ C22H25O7+ ONDWGDNAFRAXCN InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3 Aschantin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5 2.800 21722942;163000603;163000604;163185583;137706650;10408679;12697526;90662667;11234972;122643;374872;3836321 COCONUT:(CNP0274304);SUPERNATURAL:(SN0270032);KEGG:(C17845);MESH:(122643);PUBCHEM:(21722942 163000603 163000604 163185583 137706650 10408679 12697526 90662667 11234972 122643 374872 3836321);DSSTox:(DTXSID00156632 DTXSID20961902);LOTUS:(Q105194612 Q105194611 Q105194615 Q83024749);GNPS:(CCMSLIB00000848020);PUBMED:(null);KNAPSACK:(ONDWGDNAFRAXCN-UHFFFAOYSA-N) 137710539094 401.160 348 5.792 731124483066118595 731117659998789054 2819 +1 1 0.044 0.044 -483.138 0.999 0.849 137.391 C28H39NO13 [M + H]+ C28H40NO13+ QKTLZJHWXGOZDG InChI=1S/C28H39NO13/c1-5-18-19(7-6-16-10-17(24(33)34)12-29(11-16)8-9-30)20(25(35)38-4)14-39-26(18)42-27-23(40-15(2)3)28(36,37)22(32)21(13-31)41-27/h5-7,10,12,14-15,18-19,21-23,26-27,30-32,36-37H,1,8-9,11,13H2,2-4H3,(H,33,34) CC(C)OC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)C=CC3=CC(=CN(C3)CCO)C(=O)O)C=C -0.700 163159411;163159412;163159413;163159414 COCONUT:(CNP0463699);PUBCHEM:(163159411 163159412 163159413 163159414) 2097154 598.251 348 5.792 731124584455029772 731117660040732098 2820 +1 1 0.810 0.810 -108.817 1.000 0.350 94.028 C22H30O8 [M + H3N + H]+ C22H34NO8+ XTRARZPRFYUCGZ InChI=1S/C22H30O8/c1-27-17-7-13(8-18(28-2)21(17)25)5-15(11-23)16(12-24)6-14-9-19(29-3)22(26)20(10-14)30-4/h7-10,15-16,23-26H,5-6,11-12H2,1-4H3 2,3-Bis[(4-Hydroxy-3,5-Dimethoxyphenyl)-Methyl]-1,4-Butanediol COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)O)OC)CO 2.500 14521033;162911229;10002343;11742971 COCONUT:(CNP0180104);SUPERNATURAL:(SN0439831);PUBCHEM:(14521033 162911229 10002343 11742971);LOTUS:(Q105341811 Q105341812 Q105341798);PUBMED;KNAPSACK:(XTRARZPRFYUCGZ-UHFFFAOYSA-N) 271581266 440.229 348 5.792 731124502905176654 731117660078480838 2821 +1 9 0.093 0.093 -322.096 0.011 0.022 22.274 C24H21N3O4 [M + K]+ C24H21KN3O4+ FUNNGADNTKOEPJ InChI=1S/C24H21N3O4/c1-29-19-13-11-17(12-14-19)15-25-22(28)16-30-21-10-6-5-9-20(21)24-27-26-23(31-24)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,28) N-(4-methoxybenzyl)-2-(5-oxo-2-phenyl-1,3,4-benzoxadiazepin-4(5H)-yl)acetamide COC1=CC=C(C=C1)CNC(=O)COC2=CC=CC=C2C3=NN=C(O3)C4=CC=CC=C4 3.900 20939883 SUPERNATURAL:(SN0095899);PUBCHEM:(20939883) 1048578 454.117 348 5.792 731124485314265572 731117660120423882 2822 +1 1 0.154 0.154 -123.731 1.000 0.891 57.872 C22H36O11 [M + Na]+ C22H36NaO11+ NWAXPQHXHRBGFT InChI=1S/C22H36O11/c1-4-11(2)6-5-7-12(3)10-30-21-19(29)17(27)20(14(9-24)32-21)33-22-18(28)16(26)15(25)13(8-23)31-22/h4,7,13-29H,1-2,5-6,8-10H2,3H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyl-6-methylideneocta-2,7-dienoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CCCC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.700 91595162;60138466 PUBCHEM:(91595162 60138466) 2 499.215 348 5.793 731124431924969649 731117660158172622 2823 +1 1 0.286 0.286 -416.359 0.939 0.758 43.027 C24H37NO8 [M + H]+ C24H38NO8+ ZKRUEJQBKDNYLU InChI=1S/C24H37NO8/c1-30-14-8-22(28)16-13(7-12(14)17(16)32-3)23-15(31-2)5-6-21(10-26)9-25(11-27)20(23)24(22,29)19(33-4)18(21)23/h11-20,26,28-29H,5-10H2,1-4H3 8,9-dihydroxy-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-11-carbaldehyde COC1CCC2(CN(C3C14C2C(C3(C5(CC(C6CC4C5C6OC)OC)O)O)OC)C=O)CO -1.500 162990293;162990294 COCONUT:(CNP0263283);TeroMol:(TKC184449);SUPERNATURAL:(SN0473019);PUBCHEM:(162990293 162990294);LOTUS:(Q105378684) 279969794 468.260 348 5.793 731124588028576802 731117660195921362 2824 +1 1 0.461 0.517 -66.776 1.000 0.999 77.315 C25H40O12 [M + H]+ C25H41O12+ WDNYAORDIIYQKT InChI=1S/C25H40O12/c1-11-7-13(27)8-25(3,4)14(11)6-5-12(2)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h5-7,12,14-24,26,28-33H,8-10H2,1-4H3 Macarangioside E CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C -2.100 102481733 TeroMol:(TKC025181 TKC025178);SUPERNATURAL:(SN0407411);PUBCHEM:(102481733);LOTUS:(Q105302561) 277872642 533.260 348 5.793 731124445434822869 731117660233670102 2825 +1 1 0.075 0.075 -320.561 1.000 0.972 68.421 C25H33NO11 [M + H]+ C25H34NO11+ CLGXOUVNTJJECK InChI=1S/C25H33NO11/c1-4-15-16(7-6-13-8-14(22(31)32)10-26(5-2)9-13)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4,6-9,12,15-16,18-21,24-25,27-30H,1,5,10-11H2,2-3H3,(H,31,32) CCN1CC(=CC(=C1)C=CC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C)C(=O)O -0.200 163123689;163123690;163123691;163123692;163123693;163123694 COCONUT:(CNP0441234);SUPERNATURAL:(SN0048814);PUBCHEM:(163123689 163123690 163123691 163123692 163123693 163123694) 3145730 524.213 348 5.797 731124513789395661 731117660271418842 2826 +1 1 0.139 0.212 -250.650 1.000 1.000 78.271 C13H15NO2 [M + H]+ C13H16NO2+ IICUCKCUFCKWDN InChI=1S/C13H15NO2/c1-3-8-14-13(15)12-9(2)10-6-4-5-7-11(10)16-12/h4-7H,3,8H2,1-2H3,(H,14,15) 3-methyl-N-propyl-1-benzofuran-2-carboxamide CCCNC(=O)C1=C(C2=CC=CC=C2O1)C 3.200 3146650 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3146650) 67108866 218.118 348 5.797 731124486576751078 731117660309167582 2827 +1 1 0.162 0.483 -175.797 1.000 0.996 79.277 C13H15NO3 [M + H]+ C13H16NO3+ CFGKWSDAMXTRHE InChI=1S/C13H15NO3/c1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15/h2-6,9,11H,7-8H2,1H3,(H,16,17) 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid CC(C1=CC=CC=C1)N2CC(CC2=O)C(=O)O 0.900 6927686;6927687;6927688;6927689;75539501;3331104;10421488;616196;723630;723632;723633;723634;13422555;71238650 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6927686 6927687 6927688 6927689 75539501 3331104 10421488 616196 723630 723632 723633 723634 13422555 71238650);DSSTox:(DTXSID001220421 DTXSID501179805 DTXSID60912514 DTXSID70352346);PUBMED:(null) 137506062402 234.113 348 5.797 731124517719458531 731117660351110626 2828 +1 3 0.205 0.205 -230.042 0.108 0.090 87.165 C20H31N5O4 [M + K]+ C20H31KN5O4+ KGSDMHCTZAVBCZ InChI=1S/C20H31N5O4/c1-12(2)9-15(18(22)27)25-20(29)16(10-14-7-5-4-6-8-14)24-17(26)11-23-19(28)13(3)21/h4-8,12-13,15-16H,9-11,21H2,1-3H3,(H2,22,27)(H,23,28)(H,24,26)(H,25,29) Dtale CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N 0.097 53462344;134702 MESH:(134702);PUBCHEM:(53462344 134702);DSSTox:(DTXSID601004421);PUBMED 137438953542 444.201 348 5.798 731124565643576274 731117660388859366 2829 +1 1 0.250 0.250 -161.491 1.000 0.897 72.440 C19H30O10 [M + Na]+ C19H30NaO10+ WJCBCORBKKAWBG InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21) 3-oxo-3-[(3,4,5-trihydroxy-6-{[6-hydroxy-6-methyl-3-(propan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-2-yl)methoxy]propanoic acid CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O -1.000 163040300;163040301 COCONUT:(CNP0321041);TeroMol:(TKC021239);SUPERNATURAL:(SN0411659);PUBCHEM:(163040300 163040301);LOTUS:(Q105306675) 279969794 441.174 348 5.799 731124503202972264 731117660430802410 2830 +1 1 0.183 0.183 -147.128 1.000 1.000 47.311 C13H16N2O [M + H]+ C13H17N2O+ JEROJODGMFWEAA InChI=1S/C13H16N2O/c1-9(2)12-10(3)14-15(13(12)16)11-7-5-4-6-8-11/h4-9,14H,1-3H3 Norpropyphenazone CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(C)C 3.000 162616 MESH:(162616);PUBCHEM:(162616);DSSTox:(DTXSID20198993);PUBMED:(null) 137438953542 217.134 348 5.800 731124446147854560 731117660476939758 2831 +1 1 0.327 0.403 -67.745 1.000 1.000 163.977 C25H42O12 [M + H]+ C25H43O12+ YYNVBNQMBDXSDX InChI=1S/C25H42O12/c1-11-7-13(27)8-25(3,4)14(11)6-5-12(2)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h7,12,14-24,26,28-33H,5-6,8-10H2,1-4H3 3,5,5-trimethyl-4-(3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butyl)cyclohex-2-en-1-one CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C -1.800 101068040;102383044;162935083;162935084;162935085 COCONUT:(CNP0205129);TeroMol:(TKC024686);SUPERNATURAL:(SN0463737);PUBCHEM:(101068040 102383044 162935083 162935084 162935085);LOTUS:(Q105368791) 279969794 535.275 348 5.803 731124464879616307 731117660514688498 2832 +1 1 0.077 0.077 -247.935 1.000 0.986 26.663 C19H17NO3 [M + H]+ C19H18NO3+ KWSZCNMJXKZKTG InChI=1S/C19H17NO3/c1-2-22-19(21)17(13-20)11-16-9-6-10-18(12-16)23-14-15-7-4-3-5-8-15/h3-12H,2,14H2,1H3 ethyl (2Z)-3-[3-(benzyloxy)phenyl]-2-cyanoprop-2-enoate CCOC(=O)C(=CC1=CC(=CC=C1)OCC2=CC=CC=C2)C#N 3.878 4986882;6241723;83476195 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4986882 6241723 83476195) 67108866 308.129 348 5.803 731124423100153976 731117660556631542 2833 +1 1 0.719 0.719 -145.086 1.000 1.000 106.026 C15H17NO4 [M + H]+ C15H18NO4+ PPBMNVPPIVZDKM InChI=1S/C15H17NO4/c1-18-12-8-11(9-13-15(12)20-10-19-13)4-5-14(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 3-(7-Methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCC3 2.100 72168695;10880337 PUBCHEM:(72168695 10880337) 2 276.124 348 5.803 731124593464394809 731117660598574586 2834 +1 3 0.078 0.078 -248.101 0.029 0.031 38.958 C24H22ClN3O6 [M + H]+ C24H23ClN3O6+ OVDUARODBHBKEK InChI=1S/C24H22ClN3O6/c1-2-32-23-13-18(5-12-22(23)34-15-17-3-6-19(25)7-4-17)14-26-27-24(29)16-33-21-10-8-20(9-11-21)28(30)31/h3-14H,2,15-16H2,1H3,(H,27,29) N'-(4-((4-CL-Benzyl)oxy)-3-ethoxybenzylidene)-2-(4-nitrophenoxy)acetohydrazide CCOC1=C(C=CC(=C1)C=NNC(=O)COC2=CC=C(C=C2)[N+](=O)[O-])OCC3=CC=C(C=C3)Cl 5.100 51060242;75609619;92216736 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(51060242 75609619 92216736) 67108866 484.128 348 5.804 731124428452085917 731117660636323326 2835 +1 1 0.082 0.082 -235.231 1.000 0.942 178.068 C20H35NO11 [M + H]+ C20H36NO11+ JNMPSQHYACAHGC InChI=1S/C20H35NO11/c1-5-6-27-16-15(30-19-17(16)31-20(3,4)32-19)10(24)8-28-18-12(21-9(2)23)14(26)13(25)11(7-22)29-18/h10-19,22,24-26H,5-8H2,1-4H3,(H,21,23) N-[2-(2-{2,2-dimethyl-6-propoxy-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}-2-hydroxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid CCCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C -1.700 95370703;95370704;16397492;3708399 COCONUT:(CNP0185416);SUPERNATURAL:(SN0170187);PUBCHEM:(95370703 95370704 16397492 3708399) 3145730 466.229 348 5.804 731124524308710137 731117660674072066 2836 +1 1 0.051 0.051 -236.060 1.000 0.465 19.894 C14H17NO4 [M + Na]+ C14H17NNaO4+ IHKQSQACRMLKLX InChI=1S/C14H17NO4/c1-2-18-14(17)19-11-10-15-13(16)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,15,16) Ethyl 2-(3-phenylprop-2-enoylamino)ethyl carbonate CCOC(=O)OCCNC(=O)C=CC1=CC=CC=C1 2.300 6434377;39419 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434377 39419) 67108866 286.106 348 5.805 731124431539093670 731117660716015110 2837 +1 1 0.656 0.808 -31.514 1.000 1.000 111.392 C27H30O14 [M + H]+ C27H31O14+ SLVXPCHHHTVCHF InChI=1S/C27H30O14/c28-7-12-17(31)21(35)23(37)26(40-12)15-19(33)14-10(30)6-11(9-4-2-1-3-5-9)39-25(14)16(20(15)34)27-24(38)22(36)18(32)13(8-29)41-27/h1-6,12-13,17-18,21-24,26-29,31-38H,7-8H2 5,7-dihydroxy-2-phenyl-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O -1.900 102275667;162996009;162996010;162996011;162996012;162996013;44715503 COCONUT:(CNP0269376);SUPERNATURAL:(SN0349091);PUBCHEM:(102275667 162996009 162996010 162996011 162996012 162996013 44715503);LOTUS:(Q105255677);GNPS:(CCMSLIB00000847988 CCMSLIB00000845762) 271585282 579.171 349 5.809 731124713413101095 731117660753763850 2838 +1 1 0.166 0.166 -183.237 1.000 1.000 93.435 C22H34O11 [M + H]+ C22H35O11+ NDXNDFZNVKUPCJ InChI=1S/C22H34O11/c1-4-11(2)6-5-7-12(3)10-30-21-19(29)17(27)20(14(9-24)32-21)33-22-18(28)16(26)15(25)13(8-23)31-22/h4-7,13-29H,1-2,8-10H2,3H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyl-6-methylideneocta-2,4,7-trienoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CC=CC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.600 60138497;90917949 PUBCHEM:(60138497 90917949) 2 475.218 349 5.810 731125563204262956 731117660795706894 2839 +1 1 0.592 0.592 -114.886 1.000 0.794 155.741 C18H21NO4 [M + H]+ C18H22NO4+ WQTCGADWPORGNB InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3 1-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O 2.500 134820356;134820357;25200633;440632;441068 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0211079);METACYC:(CPD-21508);CHEBI:(28594 57996 17048);SUPERNATURAL:(SN0417464);KEGG:(C06518 C05317);PUBCHEM:(134820356 134820357 25200633 440632 441068);LOTUS:(Q105310959 Q27102188);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 321915234 316.155 349 5.810 731124458047095058 731117660833455634 2840 +1 1 0.055 0.055 -345.605 1.000 1.000 55.711 C15H19NO5 [M + H]+ C15H20NO5+ WMFVDLNUEFUSES InChI=1S/C15H19NO5/c17-14(18)11-20-13-6-8-16(9-7-13)15(19)21-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,17,18) 2-(1-Phenylmethoxycarbonylpiperidin-4-yl)oxyacetate C1CN(CCC1OCC(=O)O)C(=O)OCC2=CC=CC=C2 1.600 18919493;18919494 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(18919493 18919494);DSSTox:(DTXSID20596475) 137506062338 294.134 349 5.813 731124460601426205 731117660871204374 2841 +1 1 0.697 0.697 -158.740 1.000 0.997 70.146 C14H15NO3 [M + H]+ C14H16NO3+ ZOZBLVYNAYBARF InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3 1-[3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidin-2-one COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O 1.600 15165557;139699815 COCONUT:(CNP0267632);SUPERNATURAL:(SN0476353);PUBCHEM:(15165557 139699815);LOTUS:(Q105380789 Q105380790 Q105380791);PUBMED:(null) 271581250 246.113 349 5.813 731124462170095912 731117660946701854 2843 +1 1 0.942 0.942 -79.759 1.000 1.000 55.914 C16H17NO4 [M + H]+ C16H18NO4+ GZWWKXIXYHBDDX InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC 2.100 14707485;72737951 COCONUT:(CNP0169010);SUPERNATURAL:(SN0119798);KEGG:(C10444);PUBCHEM:(14707485 72737951);LOTUS:(Q105024693 Q105024694);PUBMED:(null) 271581506 288.124 349 5.817 731124718215579226 731117660984450594 2844 +1 1 0.094 0.094 -221.840 0.988 0.977 42.390 C19H24N2O6S [M + H]+ C19H25N2O6S+ RKSBOWKYQATFMQ InChI=1S/C19H24N2O6S/c1-22-13-7-11(8-14(23-2)17(13)26-5)20-19(28)21-12-9-15(24-3)18(27-6)16(10-12)25-4/h7-10H,1-6H3,(H2,20,21,28) N,N'-bis(3,4,5-trimethoxyphenyl)thiourea COC1=CC(=CC(=C1OC)OC)NC(=S)NC2=CC(=C(C(=C2)OC)OC)OC 2.900 17312812 PUBCHEM:(17312812);DSSTox:(DTXSID40589501) 137438953474 409.143 349 5.817 731124720195290736 731117661026393638 2845 +1 1 0.645 0.645 -148.557 1.000 1.000 198.559 C20H39NO4 [M + H]+ C20H40NO4+ PDEJWCOMIACOMR InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)16-19(23)21-17-20(24)25/h18,22H,2-17H2,1H3,(H,21,23)(H,24,25) CCCCCCCCCCCCCCCC(CC(=O)NCC(=O)O)O 6.200 137628488 COCONUT:(CNP0461533);CHEBI:(182150);SUPERNATURAL:(SN0282200);PUBCHEM:(137628488) 3145762 358.296 349 5.818 731124465366155582 731117661072530986 2846 +1 1 0.928 0.982 -53.798 1.000 0.982 73.471 C17H17NO4 [M + H]+ C17H18NO4+ VSHUQLRHTJOKTA InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22) Caffeoyl Tyramine C1=CC(=CC=C1CCNC(=O)C=CC2=CC(=C(C=C2)O)O)O 2.464 9994897;16119508;54408305 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033026);BloodExposome:(54408305 9994897);SUPERNATURAL:(SN0398755);MESH:(9994897);FooDB:(FDB011018);PUBCHEM:(9994897 16119508 54408305);COCONUT:(CNP0143104);NORMAN:(NS00070873);CHEBI:(193479);DSSTox:(DTXSID101315291 DTXSID70711131);LOTUS:(Q82646657 Q27097940 Q104399346);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VSHUQLRHTJOKTA-UHFFFAOYSA-N) 138302193790 300.124 349 5.819 731124507581825684 731117661110279726 2847 +1 1 0.034 0.034 -349.902 0.894 0.955 44.231 C11H20N4O3 [M + Na]+ C11H20N4NaO3+ JCZVSLGVARRNCR InChI=1S/C11H20N4O3/c1-6(12)11(18)15-5-3-4-8(15)10(17)14-7(2)9(13)16/h6-8H,3-5,12H2,1-2H3,(H2,13,16)(H,14,17) (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carboxamide CC(C(=O)N1CCCC1C(=O)NC(C)C(=O)N)N -1.491 44563947;117094710 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44563947 117094710);PUBMED:(null) 16777282 279.142 349 5.819 731124596442350661 731117661152222770 2848 +1 1 0.126 0.126 -90.192 1.000 1.000 211.753 C13H22O2 [M + H]+ C13H23O2+ KFZLFDVDGSIFBH InChI=1S/C13H22O2/c1-10(2)7-6-8-12(5)9-15-13(14)11(3)4/h7,9,11H,6,8H2,1-5H3 2,6-Dimethyl-1,5-heptadien-1-yl 2-methylpropanoate CC(C)C(=O)OC=C(C)CCC=C(C)C 4.400 86042257 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(86042257);DSSTox:(DTXSID901228991) 137506062338 211.170 349 5.821 731124596761117799 731117661189971510 2849 +1 1 0.039 0.039 -284.127 1.000 1.000 86.038 C15H19NO4 [M + H]+ C15H20NO4+ AHIPJALLQVEEQF InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)-N-[[(2S)-oxiran-2-yl]methyl]aniline C1C(O1)CN(CC2CO2)C3=CC=C(C=C3)OCC4CO4 1.100 163419638;76956251;76956252;76956253;76956254;76956255;89795988;89175388;88867644;62558 NORMAN:(NS00008652);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(62558);PUBCHEM:(163419638 76956251 76956252 76956253 76956254 76956255 89795988 89175388 88867644 62558);DSSTox:(DTXSID8027585);PUBMED:(null) 137506324550 278.139 349 5.822 731124465861083465 731117661227720250 2850 +1 1 0.115 0.115 -168.390 1.000 1.000 86.424 C12H15NO4 [M + H]+ C12H16NO4+ QKVCSJBBYNYZNM InChI=1S/C12H15NO4/c1-12(2,10(14)15)13-11(16)17-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,16)(H,14,15) Z-Aib-OH CC(C)(C(=O)O)NC(=O)OCC1=CC=CC=C1 1.600 6950380;294936 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6950380 294936);DSSTox:(DTXSID30304068) 137506062338 238.108 349 5.822 731124467392004444 731117661265468990 2851 +1 1 0.369 0.698 -59.436 1.000 0.984 25.937 C19H30O8 [M + Na]+ C19H30NaO8+ AURHKHAKYLTFJN InChI=1S/C19H30O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3 Macarangioside D CC(C=CC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)CO)O)O)O -1.200 154791044;21674142;101407952;101412231;102502407;162957028;162957029;162957030;125416625;73821784 COCONUT:(CNP0227972);TeroMol:(TKC023607 TKC023605);SUPERNATURAL:(SN0015888);MESH:(101412231);PUBCHEM:(154791044 21674142 101407952 101412231 102502407 162957028 162957029 162957030 125416625 73821784);LOTUS:(Q104919096 Q104919092 Q104919091 Q104919093 Q104919095);PUBMED:(null);KNAPSACK:(AURHKHAKYLTFJN-UHFFFAOYSA-N) 279969878 409.184 349 5.823 731124509838361270 731117661307412034 2852 +1 1 0.091 0.091 -253.951 1.000 0.987 71.814 C21H27NO9 [M + H]+ C21H28NO9+ IDEBBPWXWFHKBU InChI=1S/C21H27NO9/c1-12(23)22-18-20(30-15(4)26)19(29-14(3)25)17(11-27-13(2)24)31-21(18)28-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,22,23) [(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C 0.600 124515046;124579293;6549450;135014700;14160909;14160910;7566880;40785783;40785784;40785785;40785786;56846008;133109168;538461;29972801;29972804;24051167;10982992;10993830;25718565;25718566;46780683;46783642;122386138 SUPERNATURAL:(SN0142415);PUBCHEM:(124515046 124579293 6549450 135014700 14160909 14160910 7566880 40785783 40785784 40785785 40785786 56846008 133109168 538461 29972801 29972804 24051167 10982992 10993830 25718565 25718566 46780683 46783642 122386138);DSSTox:(DTXSID60451099);PUBMED:(null) 137440002114 438.177 349 5.823 731124468717404519 731117661345160774 2853 +1 1 0.142 0.142 -178.388 1.000 1.000 64.095 C15H19NO4 [M + Na]+ C15H19NNaO4+ MAZQWZFTLKHAHB InChI=1S/C15H19NO4/c1-11(6-7-17)9-16-15(18)5-3-12-2-4-13-14(8-12)20-10-19-13/h2-5,8,11,17H,6-7,9-10H2,1H3,(H,16,18) 3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide CC(CCO)CNC(=O)C=CC1=CC2=C(C=C1)OCO2 2.128 77112808 PUBCHEM:(77112808) 2 300.121 350 5.826 731124507195949705 731117661420658254 2855 +1 1 0.245 0.245 -188.180 1.000 0.059 119.039 C21H39NO11 [M + H]+ C21H40NO11+ QOFHGUDPNFUDAH InChI=1S/C21H39NO11/c1-11(23)22-14-17(27-5)16(13(10-25-3)31-20(14)30-8)33-21-19(29-7)18(28-6)15(26-4)12(32-21)9-24-2/h12-21H,9-10H2,1-8H3,(H,22,23) beta-Mannosyl-(1-4)-N-acetylglucosamine, permethyl CC(=O)NC1C(C(C(OC1OC)COC)OC2C(C(C(C(O2)COC)OC)OC)OC)OC -1.500 6427836 PUBCHEM:(6427836) 2 482.260 350 5.826 731124521418834671 731117661382909514 2854 +1 1 0.056 0.056 -275.667 1.000 1.000 57.717 C14H17NO4 [M + H]+ C14H18NO4+ URTPNQRAHXRPMP InChI=1S/C14H17NO4/c16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17) 1-[(benzyloxy)carbonyl]piperidine-4-carboxylic acid C1CN(CCC1C(=O)O)C(=O)OCC2=CC=CC=C2 1.600 6932028;736489 COCONUT:(CNP0066903);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6932028 736489);DSSTox:(DTXSID40908213);PUBMED:(null) 137508159554 264.123 350 5.826 731124469023588723 731117661458406994 2856 +1 1 0.865 0.922 -27.258 1.000 0.980 68.017 C18H19NO2 [M + H]+ C18H20NO2+ YXVXMURDCBMPRH InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3 Lirinidine CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)O)OC 3.440 6947016;6947017;821343;31069;286866 COCONUT:(CNP0221950);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0463202);MESH:(31069);PUBCHEM:(6947016 6947017 821343 31069 286866);DSSTox:(DTXSID20944871);LOTUS:(Q104397687 Q82922101 Q105368232);PUBMED:(null);KNAPSACK:(YXVXMURDCBMPRH-UHFFFAOYSA-N) 137777643606 282.149 350 5.827 731124470734864766 731117661500350038 2857 +1 1 0.069 0.069 -358.832 0.999 1.000 49.526 C35H37N3O6 [M + H]+ C35H38N3O6+ WKEBQZAUNGERGA InChI=1S/C35H37N3O6/c1-41-30-14-11-25(20-31(30)42-2)34(39)37-29-8-6-5-7-28(29)35(40)36-27-12-9-23(10-13-27)15-17-38-18-16-24-19-32(43-3)33(44-4)21-26(24)22-38/h5-14,19-21H,15-18,22H2,1-4H3,(H,36,40)(H,37,39) N-(2-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenylcarbamoyl)phenyl)-3,4-dimethoxybenzamide COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)NC3=CC=C(C=C3)CCN4CCC5=CC(=C(C=C5C4)OC)OC)OC 5.900 11957988 MESH:(11957988);PUBCHEM:(11957988);PUBMED:(null) 70 596.277 350 5.830 731124482780905900 731117661538098778 2858 +1 1 0.018 0.018 -455.348 0.999 0.996 33.937 C22H28N2O6S [M + H]+ C22H29N2O6S+ HTBIEMSFCMZXHE InChI=1S/C22H28N2O6S/c1-15(2)27-17-9-5-7-11-19(17)29-21(25)23-13-31-14-24-22(26)30-20-12-8-6-10-18(20)28-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,23,25)(H,24,26) Carbamic acid, thiobis(methyl-, bis(2-(1-methylethoxy)phenyl) ester CC(C)OC1=CC=CC=C1OC(=O)NCSCNC(=O)OC2=CC=CC=C2OC(C)C 5.200 37773 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(37773);DSSTox:(DTXSID00190975) 137506062338 449.175 350 5.830 731124472550998409 731117661575847518 2859 +1 1 0.348 0.348 -74.934 1.000 0.437 20.728 C21H36O11 [M + Na]+ C21H36NaO11+ UZALKJRPASPETQ InChI=1S/C21H36O11/c1-12(6-7-22)4-3-5-13(2)8-29-19-17(26)16(25)15(24)14(32-19)9-30-20-18(27)21(28,10-23)11-31-20/h5-6,14-20,22-28H,3-4,7-11H2,1-2H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl)oxy]oxane-3,4,5-triol CC(=CCO)CCC=C(C)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O -1.700 162917014;162917015 COCONUT:(CNP0186336);TeroMol:(TKC019266);SUPERNATURAL:(SN0383943);PUBCHEM:(162917014 162917015) 11534338 487.216 350 5.832 731124477538025889 731117661613596258 2860 +1 1 0.058 0.058 -221.784 1.000 0.994 34.191 C22H34O11 [M + Na]+ C22H34NaO11+ NDXNDFZNVKUPCJ InChI=1S/C22H34O11/c1-4-11(2)6-5-7-12(3)10-30-21-19(29)17(27)20(14(9-24)32-21)33-22-18(28)16(26)15(25)13(8-23)31-22/h4-7,13-29H,1-2,8-10H2,3H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyl-6-methylideneocta-2,4,7-trienoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CC=CC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.600 60138497;90917949 PUBCHEM:(60138497 90917949) 2 497.200 350 5.834 731124482902540728 731117661651344998 2861 +1 2 0.130 0.130 -339.700 0.010 0.149 47.704 C22H25N5O4 [M + H]+ C22H26N5O4+ QFUIJOBJAQBGDH InChI=1S/C22H25N5O4/c1-5-19(28)26-9-8-15(13-26)27-22(24-2)20(21(23)29)18(25-27)7-6-14-10-16(30-3)12-17(11-14)31-4/h5,10-12,15,24H,1,8-9,13H2,2-4H3,(H2,23,29) Gunagratinib CNC1=C(C(=NN1C2CCN(C2)C(=O)C=C)C#CC3=CC(=CC(=C3)OC)OC)C(=O)N 2.200 134366093;138734912 PUBCHEM:(134366093 138734912);PUBCHEMANNOTATIONDRUG 33554434 424.198 350 5.838 731124508378743456 731117661693288042 2862 +1 1 0.016 0.074 -292.919 0.999 0.500 151.675 C22H34O11 [M + H3N + H]+ C22H38NO11+ URNPTLFWDDQEDU InChI=1S/C22H34O11/c1-9(2)11-5-4-10(3)6-12(11)30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h4-6,9,13-29H,7-8H2,1-3H3 (2-Isopropyl-5-methylphenyl)2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside CC1=CC(=C(C=C1)C(C)C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -0.498 101937512 TeroMol:(TKC020483);PUBCHEM:(101937512) 8388610 492.245 350 5.839 731124499138691635 731117661735231086 2863 +1 1 0.371 0.482 -232.865 0.996 0.949 156.574 C23H27N3O3 [M + H]+ C23H28N3O3+ MGPTWQCMTCOYGO InChI=1S/C23H27N3O3/c1-15(2)14-29-23(28)26-21(22(27)25-19-10-6-4-8-16(19)3)12-17-13-24-20-11-7-5-9-18(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28) 2-methylpropyl N-[(2R)-3-(1H-indol-3-yl)-1-(2-methylanilino)-1-oxopropan-2-yl]carbamate CC1=CC=CC=C1NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OCC(C)C 4.627 7250467;7250470;3130727 SUPERNATURAL:(SN0225126);PUBCHEM:(7250467 7250470 3130727) 1048578 394.213 350 5.840 731124492700434950 731117661777174130 2864 +1 1 0.104 0.104 -594.984 1.000 1.000 123.356 C31H39N5O8 [M + H]+ C31H40N5O8+ OMYAMVXRYLVJSR InChI=1S/C31H39N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,22-24,26,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41) AHPBA 33a CC(C)(C)NC(=O)C1CC(=O)CN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)OCC3=CC=CC=C3)O 0.500 20978850;473130;57198996 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(20978850 473130 57198996);PUBMED:(null) 16777282 610.288 351 5.845 731124855600007488 731117661861060218 2866 +1 1 0.133 0.133 -165.477 1.000 1.000 140.288 C19H30O10 [M + H]+ C19H31O10+ WJCBCORBKKAWBG InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21) 3-oxo-3-[(3,4,5-trihydroxy-6-{[6-hydroxy-6-methyl-3-(propan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-2-yl)methoxy]propanoic acid CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O -1.000 163040300;163040301 COCONUT:(CNP0321041);TeroMol:(TKC021239);SUPERNATURAL:(SN0411659);PUBCHEM:(163040300 163040301);LOTUS:(Q105306675) 279969794 419.192 351 5.848 731124864743590286 731117661898808958 2867 +1 1 0.101 0.101 -380.349 1.000 1.000 113.871 C30H24O14 [M + H]+ C30H25O14+ SJDDGZBVGOKCKT InChI=1S/C30H24O14/c31-11-5-14(33)22-20(6-11)43-30(10-3-17(36)26(40)18(37)4-10)29(41)24(22)23-21(44-30)8-13(32)12-7-19(38)27(42-28(12)23)9-1-15(34)25(39)16(35)2-9/h1-6,8,19,24,27,29,31-41H,7H2 5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)O 1.700 101077875;14521015;163184068;163184069;163184070;163184071;162946301;162946302;162946303;162946304 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0216828);HMDB:(HMDB0036336);SUPERNATURAL:(SN0346903);FooDB:(FDB015207);PUBCHEM:(101077875 14521015 163184068 163184069 163184070 163184071 162946301 162946302 162946303 162946304);LOTUS:(Q105254228 Q105254227);PUBCHEMANNOTATIONDRUG 858783754 609.125 351 5.848 731125437740046080 731117661936557698 2868 +1 1 0.371 0.371 -244.088 1.000 1.000 106.303 C28H30O14 [M + H]+ C28H31O14+ BKEOTLXHCKDGNR InChI=1S/C28H30O14/c1-4-39-21(33)6-5-13-18(37-2)10-19-22(26(13)38-3)14(30)9-17(40-19)12-7-15(31)27(16(32)8-12)42-28-25(36)24(35)23(34)20(11-29)41-28/h5-10,20,23-25,28-29,31-32,34-36H,4,11H2,1-3H3 ethyl 3-[2-(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-dimethoxy-4-oxo-4H-chromen-6-yl]prop-2-enoate CCOC(=O)C=CC1=C(C=C2C(=C1OC)C(=O)C=C(O2)C3=CC(=C(C(=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC 0.900 163012657;163012658 COCONUT:(CNP0288054);SUPERNATURAL:(SN0027827);PUBCHEM:(163012657 163012658) 3145730 591.172 351 5.850 731124935300172527 731117662020443786 2870 +1 1 0.056 0.056 -210.208 1.000 0.500 143.522 C17H25NO9 [M + H]+ C17H26NO9+ PWOPEQSKSIYNQW InChI=1S/C17H25NO9/c1-8(2)24-16-14(18-9(3)19)17(26-12(6)22)27-13(7-23-10(4)20)15(16)25-11(5)21/h13-17H,1,7H2,2-6H3,(H,18,19) [(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-prop-1-en-2-yloxyoxan-2-yl]methyl acetate CC(=C)OC1C(C(OC(C1OC(=O)C)COC(=O)C)OC(=O)C)NC(=O)C -0.110 132043440 PUBCHEM:(132043440) 2 388.161 351 5.856 731124872138148285 731117662062386830 2871 +1 1 0.021 0.021 -225.487 0.873 0.978 46.539 C19H20O9 [M + H]+ C19H21O9+ FTFZXPBVBBJTHV InChI=1S/C19H20O9/c20-11-3-1-10(2-4-11)18(25)26-9-14-15(22)16(23)17(24)19(28-14)27-13-7-5-12(21)6-8-13/h1-8,14-17,19-24H,9H2 Breynioside A C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)O)O)O)O 0.733 163039744;163039743;85283438;11176815;10834339;133556315 COCONUT:(CNP0320318);NORMAN:(NS00097380);SUPERNATURAL:(SN0094964);PUBCHEM:(163039744 163039743 85283438 11176815 10834339 133556315);LOTUS:(Q105001032 Q105001030);GNPS:(CCMSLIB00000845570 CCMSLIB00000848312);PUBMED;KNAPSACK:(FTFZXPBVBBJTHV-UHFFFAOYSA-N) 271847506 393.116 351 5.858 731124511771935425 731117662104329874 2872 +1 1 0.004 0.004 -222.224 1.000 0.979 147.995 C19H33NO10 [M + H]+ C19H34NO10+ FTNLNPUXJSZBST InChI=1S/C19H33NO10/c1-5-6-24-7-8-25-9-10-26-19-16(20)18(29-14(4)23)17(28-13(3)22)15(30-19)11-27-12(2)21/h15-19H,5-11,20H2,1-4H3 [(3R,6R)-3,4-diacetyloxy-5-amino-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CCCOCCOCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)N -0.500 70854487 PUBCHEM:(70854487) 2 436.219 352 5.862 731124534203073329 731117662142078614 2873 +1 1 0.225 0.225 -175.146 0.990 0.852 22.315 C21H26O8 [M + Na]+ C21H26NaO8+ JVQPMSYMHZSFNV InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3 (+)-Threo-Guaiacylglycerol-Beta-O-4'-Sinapyl Ether COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C=CCO 1.400 101268271;21637751;101394751;162898685;162898686;162898687;76326750;54584416;73818307;132587079 COCONUT:(CNP0166461);SUPERNATURAL:(SN0176528);PUBCHEM:(101268271 21637751 101394751 162898685 162898686 162898687 76326750 54584416 73818307 132587079);LOTUS:(Q105135908 Q105135911 Q110193771 Q105135910);PUBMED:(null) 271581250 429.153 352 5.873 731124503018422877 731117662259519138 2876 +1 1 0.645 0.645 -137.416 1.000 1.000 194.568 C19H25NO3 [M + H]+ C19H26NO3+ RKXGZUWEWZYDAS InChI=1S/C19H25NO3/c1-14(20-13-16-7-5-6-8-17(16)21-2)11-15-9-10-18(22-3)19(12-15)23-4/h5-10,12,14,20H,11,13H2,1-4H3 (2R)-1-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]propan-2-amine CC(CC1=CC(=C(C=C1)OC)OC)NCC2=CC=CC=C2OC 3.600 119058047;121492681;121492682 NORMAN:(NS00096677);PUBCHEM:(119058047 121492681 121492682) 262146 316.191 353 5.876 731124516737991384 731117662297267878 2877 +1 1 -Infinity -Infinity -327.588 1.000 0.914 79.555 C31H46O16 [M + H]+ C31H47O16+ DXKBUDRBDSPMIW InChI=1S/C31H46O16/c1-14(7-8-32)5-4-6-15(2)27(40)43-12-31(41)13-44-30(25(31)37)46-24-23(36)22(35)20(10-33)45-29(24)47-28-21-16(3)19(34)9-17(21)18(11-42-28)26(38)39/h6,11,14,17,19-25,28-30,32-37,41H,3-5,7-10,12-13H2,1-2H3,(H,38,39) 1-({3-[(3,4-dihydroxy-4-{[(8-hydroxy-2,6-dimethyloct-2-enoyl)oxy]methyl}oxolan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7-methylidene-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid CC(CCC=C(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3C4C(CC(C4=C)O)C(=CO3)C(=O)O)CO)O)O)O)CCO -1.600 163014615;101675240;6443521;190951 COCONUT:(CNP0290185);TeroMol:(TKC021532);SUPERNATURAL:(SN0078050);MESH:(6443521);PUBCHEM:(163014615 101675240 6443521 190951);LOTUS:(Q104991039);PUBMED:(null) 279969862 675.287 353 5.877 731124525642498832 731117662372765354 2878 +1 1 0.033 0.033 -161.033 1.000 1.000 192.001 C13H14O3 [M + H]+ C13H15O3+ HZIQVOBBWHKQIJ InChI=1S/C13H14O3/c14-12(7-4-8-13(15)16)10-9-11-5-2-1-3-6-11/h1-6,8-10,12,14H,7H2,(H,15,16) 5-hydroxy-7-phenylhepta-2,6-dienoic acid C1=CC=C(C=C1)C=CC(CC=CC(=O)O)O 2.000 129710783;162860050;162860051;12227671 COCONUT:(CNP0123014);SUPERNATURAL:(SN0139584);PUBCHEM:(129710783 162860050 162860051 12227671) 3145730 219.102 353 5.879 731124941071534865 731117662410514094 2880 +1 1 0.149 0.149 -299.376 1.000 0.835 75.967 C20H31NO10 [M + H]+ C20H32NO10+ LOIAKBCOUNUOCI InChI=1S/C20H31NO10/c1-8-3-4-10(5-9(8)2)21-19-16(27)15(26)18(12(7-23)29-19)31-20-17(28)14(25)13(24)11(6-22)30-20/h3-5,11-28H,6-7H2,1-2H3 2-({6-[(3,4-dimethylphenyl)amino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol CC1=C(C=C(C=C1)NC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)C -1.600 124899968;124899969;124899970;124899971;163069180;163069181;16395437;7255849;7255850;7255851;7255852;40806734;40806735;25767073;25767074;25767075;25767076;2848793 COCONUT:(CNP0361901);SUPERNATURAL:(SN0210997);PUBCHEM:(124899968 124899969 124899970 124899971 163069180 163069181 16395437 7255849 7255850 7255851 7255852 40806734 40806735 25767073 25767074 25767075 25767076 2848793) 3145730 446.203 353 5.879 731124533003502374 731117662448262834 2881 +1 1 0.810 0.851 -48.126 1.000 0.999 81.626 C36H36O17 [M + H]+ C36H37O17+ RECLDAGWBWVMCW InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2 Isovitexin 2''-O-(6'''-(E)-P-Coumaroyl)Glucoside C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O 0.400 163018874;163018875;74977469;100952216;131752280;44257727 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0295028);HMDB:(HMDB0038041 HMDB0301977);CHEBI:(189941);LIPIDMAPS:(LMPK12110271);SUPERNATURAL:(SN0322874);FooDB:(FDB001703 FDB017251);PUBCHEM:(163018874 163018875 74977469 100952216 131752280 44257727);LOTUS:(Q105234629 Q105234627);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(RECLDAGWBWVMCW-UHFFFAOYSA-N) 3006267450 741.203 353 5.882 731124686175290813 731117662523760310 2882 +1 1 0.247 0.247 -92.472 1.000 1.000 338.285 C15H18O4 [M + H]+ C15H19O4+ PNMKDWVKEBNNFG InChI=1S/C15H18O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h9-14,16-17H,1-5H2 9Alpha-Hydroxyzaluzalin C C=C1C2CC(C(=C)C2C3C(CC1O)C(=C)C(=O)O3)O 0.200 21629858;163094294;101938089;76308775;73814574 COCONUT:(CNP0415437);TeroMol:(TKC132344 TKC132345 TKC030415);SUPERNATURAL:(SN0290236);PUBCHEM:(21629858 163094294 101938089 76308775 73814574);LOTUS:(Q105212039 Q105212036 Q105212035);PUBMED:(null);KNAPSACK:(PNMKDWVKEBNNFG-UHFFFAOYSA-N) 279969874 263.128 353 5.885 731124877959842277 731117662561509050 2884 +1 2 0.554 0.554 -478.407 0.086 0.083 105.758 C36H41N3O12 [M + Na]+ C36H41N3NaO12+ BNFRCXHRLPQEQD InChI=1S/C36H41N3O12/c1-22(40)45-21-26-29(46-18-23-12-6-3-7-13-23)30(47-19-24-14-8-4-9-15-24)27(38-39-37)36(49-26)51-32-31(48-20-25-16-10-5-11-17-25)28(41)34(42)50-33(32)35(43)44-2/h3-17,26-34,36,41-42H,18-21H2,1-2H3 3-O-Benzyl-4-O-(3-O,4-O-dibenzyl-6-O-acetyl-2-azido-2-deoxy-alpha-D-glucopyranosyl)-D-glucopyranuronic acid methyl ester CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)OC)O)O)OCC3=CC=CC=C3)N=[N+]=[N-])OCC4=CC=CC=C4)OCC5=CC=CC=C5 3.500 101228834;102243500 PUBCHEM:(101228834 102243500) 2 730.257 353 5.885 731124559800910772 731117662599257790 2885 +1 1 0.521 0.754 -129.048 0.907 0.492 69.809 C18H17NO3 [M + H]+ C18H18NO3+ NVMGTUCOAQKLLO InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3 Oliveroline CN1CCC2=CC3=C(C4=C2C1C(C5=CC=CC=C54)O)OCO3 2.200 162976267;197018;431013;12444633;12444634 COCONUT:(CNP0248144);SUPERNATURAL:(SN0256379);MESH:(12444634);PUBCHEM:(162976267 197018 431013 12444633 12444634);DSSTox:(DTXSID10185630 DTXSID90978103);LOTUS:(Q83056694 Q105186305 Q105186306 Q104397053);PUBMED:(null);KNAPSACK:(NVMGTUCOAQKLLO-UHFFFAOYSA-N) 137710534742 296.129 353 5.886 731124535708828489 731117662678949574 2887 +1 2 0.444 0.444 -176.902 0.147 0.239 44.900 C18H15NO2 [M + H]+ C18H16NO2+ YUWBTKIVDAWQHK InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3 Dehydroremerine CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3 4.400 161899 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0214702);HMDB:(HMDB0033355);CHEBI:(185629);SUPERNATURAL:(SN0460923);MESH:(161899);FooDB:(FDB011383);PUBCHEM:(161899);DSSTox:(DTXSID60957662);LOTUS:(Q82938105);PUBCHEMANNOTATIONDRUG;PUBMED;KNAPSACK:(YUWBTKIVDAWQHK-UHFFFAOYSA-N) 138297737342 278.118 353 5.889 731125806461313784 731117662716698314 2888 +1 1 0.577 0.577 -152.107 1.000 1.000 239.673 C21H32O6 [M + H]+ C21H33O6+ SDAAHSSWIOTTNP InChI=1S/C21H32O6/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-26-21-20(25)19(24)18(23)17(13-22)27-21/h5-11,17-25H,12-13H2,1-4H3 (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3,7,11-trimethyldodeca-2,4,6,8,10-pentaenoxy)oxane-3,4,5-triol CC(=CC=CC(=CC=CC(=CCOC1C(C(C(C(O1)CO)O)O)O)C)C)C 1.990 60138455;91406590 PUBCHEM:(60138455 91406590) 2 381.228 353 5.891 731125815722337211 731117662754447054 2889 +1 1 0.578 0.578 -179.745 1.000 1.000 146.489 C20H23NO5 [M + H]+ C20H24NO5+ MFEONICBEYWTEG InChI=1S/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3 2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile COC1=C(C=C(C=C1)C(CC2=CC(=C(C(=C2)OC)OC)OC)C#N)OC 3.400 1778763;1778765;3712390 COCONUT:(CNP0358657);SUPERNATURAL:(SN0223959);PUBCHEM:(1778763 1778765 3712390) 3145730 358.165 354 5.895 731124525424395013 731117662804778706 2890 +1 1 0.699 0.699 -157.896 1.000 0.995 25.263 C25H26O13 [M + H]+ C25H27O13+ PGVIOISIJDCHSB InChI=1S/C25H26O13/c26-8-24(32)10-34-22(20(24)31)38-21-23(35-11-25(21,33)9-27)36-14-5-15(29)19-16(30)7-17(37-18(19)6-14)12-1-3-13(28)4-2-12/h1-7,20-23,26-29,31-33H,8-11H2 7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one C1C(C(C(O1)OC2C(OCC2(CO)O)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)(CO)O -0.500 75091411;45103941 COCONUT:(CNP0222233);SUPERNATURAL:(SN0285039);PUBCHEM:(75091411 45103941);LOTUS:(Q105208726) 271581186 535.146 354 5.896 731125438876702477 731117662842527446 2891 +1 1 0.338 0.584 -224.614 1.000 1.000 78.287 C18H19NO5 [M + H]+ C18H20NO5+ VJSCHQMOTSXAKB InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23) N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide COC1=C(C=CC(=C1)C=CC(=O)NCC(C2=CC=C(C=C2)O)O)O 1.936 74178121;162963342;162963343;10042201;24096391;11151622;68976271;68976272;68976273 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0032805);SUPERNATURAL:(SN0392133);MESH:(24096391 74178121);FooDB:(FDB010779);PUBCHEM:(74178121 162963342 162963343 10042201 24096391 11151622 68976271 68976272 68976273);GNPS:(CCMSLIB00000847704);COCONUT:(CNP0234679);NORMAN:(NS00096987);CHEBI:(67373 191530);DSSTox:(DTXSID30904229);LOTUS:(Q27135832 Q105287481 Q105287482 Q72478274 Q105287483);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VJSCHQMOTSXAKB-UHFFFAOYSA-N) 138298003582 330.134 354 5.897 731125817710437329 731117662884470490 2892 +1 1 0.189 0.301 -243.630 1.000 0.972 69.360 C19H19NO3 [M + H]+ C19H20NO3+ XBJZSJZSSWUKLZ InChI=1S/C19H19NO3/c1-20(2)9-8-12-10-17-19(23-11-22-17)18-13(12)6-7-14-15(18)4-3-5-16(14)21/h3-7,10,21H,8-9,11H2,1-2H3 5-[2-(dimethylamino)ethyl]-2H-phenanthro[3,4-d][1,3]dioxol-8-ol CN(C)CCC1=CC2=C(C3=C1C=CC4=C3C=CC=C4O)OCO2 4.200 85625271 COCONUT:(CNP0323772);SUPERNATURAL:(SN0425610);PUBCHEM:(85625271) 3145730 310.144 354 5.898 731125443377190703 731117662926413534 2893 +1 1 0.067 0.067 -116.070 0.991 0.742 18.793 C14H16N4O3 [M + Na]+ C14H16N4NaO3+ CMIHGXWECMGVDK InChI=1S/C14H16N4O3/c1-8-9(2)14(21)18(17-13(8)20)7-12(19)16-11-5-3-4-10(15)6-11/h3-6H,7,15H2,1-2H3,(H,16,19)(H,17,20) N-(3-aminophenyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetamide CC1=C(C(=O)N(NC1=O)CC(=O)NC2=CC=CC(=C2)N)C 0.200 63270856 PUBCHEM:(63270856) 2 311.111 354 5.898 731124527097922331 731117662959967970 2894 +1 1 0.015 0.015 -143.135 1.000 1.000 230.782 C13H20O7 [M + H]+ C13H21O7+ VSBSYMWOZVDZFN InChI=1S/C13H20O7/c1-4-11(14)18-7-6-17-10-13(16-3)20-9-8-19-12(15)5-2/h4-5,13H,1-2,6-10H2,3H3 2-[2-Methoxy-2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl prop-2-enoate COC(COCCOC(=O)C=C)OCCOC(=O)C=C 0.900 54407935 PUBCHEM:(54407935) 2 289.129 354 5.898 731125824865920009 731117662997716710 2895 +1 1 0.065 0.065 -336.119 0.996 0.998 37.750 C20H28N2O7S [M + H]+ C20H29N2O7S+ GSCMBMJTAAVJLV InChI=1S/C20H28N2O7S/c1-6-26-16(23)11-12-22(19(25)27-7-2)30-21(5)18(24)28-15-10-8-9-14-13-20(3,4)29-17(14)15/h8-10H,6-7,11-13H2,1-5H3 beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(ethoxycarbonyl)-, ethyl ester CCOC(=O)CCN(C(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C 4.251 3068004 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3068004);DSSTox:(DTXSID30231880) 137506062338 441.170 354 5.899 731124535297786685 731117663035465450 2896 +1 2 0.087 0.087 -621.242 0.152 0.358 112.330 C28H41NO12 [M + H]+ C28H42NO12+ IBFOJQPPIMJAKP InChI=1S/C28H41NO12/c1-3-37-21(33)5-4-16-12-17-7-10-38-22(17)24(39-11-9-29-2)23(16)41-26-28(36)19(18(13-30)14-31)6-8-27(35,25(28)34)20(15-32)40-26/h7,10,12,18-20,25-26,29-32,34-36H,3-6,8-9,11,13-15H2,1-2H3 ethyl 3-(6-{[8-(1,3-dihydroxypropan-2-yl)-1,5,9-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-2-yl]oxy}-7-[2-(methylamino)ethoxy]-1-benzofuran-5-yl)propanoate CCOC(=O)CCC1=C(C(=C2C(=C1)C=CO2)OCCNC)OC3C4(C(CCC(C4O)(C(O3)CO)O)C(CO)CO)O -0.600 162824645;162824646;162824647 COCONUT:(CNP0088394);SUPERNATURAL:(SN0141003);PUBCHEM:(162824645 162824646 162824647) 3145730 584.271 354 5.900 731124587021943832 731117663077408494 2897 +1 1 0.520 0.520 -231.515 0.999 0.997 52.076 C18H17NO6 [M + H]+ C18H18NO6+ ZQTFQRGWJXDJSJ InChI=1S/C18H17NO6/c1-24-15-9-11(3-6-13(15)20)4-8-17(22)19-18(23)12-5-7-14(21)16(10-12)25-2/h3-10,20-21H,1-2H3,(H,19,22,23) 4-hydroxy-N-[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-3-methoxybenzamide COC1=C(C=CC(=C1)C=CC(=O)NC(=O)C2=CC(=C(C=C2)O)OC)O 2.300 91196347 MESH:(91196347);PUBCHEM:(91196347);PUBMED 70 344.113 354 5.901 731124541832512347 731117663115157234 2898 +1 1 0.527 0.527 -137.842 1.000 0.911 83.382 C18H17NO5 [M + H]+ C18H18NO5+ LEEDEKWKJVUWGA InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24) 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid C1=CC(=CC=C1CC(C(=O)O)NC(=O)C=CC2=CC=C(C=C2)O)O 2.324 74346575;15825666;51136557;54028893;132497942;133556556;24891365 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0039502);SUPERNATURAL:(SN0203022);MESH:(15825666);FooDB:(FDB019109);PUBCHEM:(74346575 15825666 51136557 54028893 132497942 133556556 24891365);GNPS:(CCMSLIB00000849592 CCMSLIB00000854517);COCONUT:(CNP0181780);NORMAN:(NS00097271);CHEBI:(172556 181160);DSSTox:(DTXSID60708510);LOTUS:(Q105150516 Q105150517);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138298003566 328.119 354 5.901 731124593363731502 731117663152905974 2899 +1 1 0.014 0.039 -369.408 0.996 0.982 90.273 C26H19NO5 [M + H]+ C26H20NO5+ JZYRRUGSSNMNQZ InChI=1S/C26H19NO5/c1-27-15-16(18-7-3-5-9-21(18)27)13-24-25(28)19-12-11-17(14-23(19)32-24)31-26(29)20-8-4-6-10-22(20)30-2/h3-15H,1-2H3 2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methoxybenzoate CN1C=C(C2=CC=CC=C21)C=C3C(=O)C4=C(O3)C=C(C=C4)OC(=O)C5=CC=CC=C5OC 5.100 16415680;72171484 COCONUT:(CNP0295398);PUBCHEM:(16415680 72171484) 2097154 426.134 354 5.903 731124556575490973 731117663228403454 2901 +1 1 0.692 0.796 -26.504 1.000 1.000 35.116 C21H20O11 [M + H]+ C21H21O11+ PEFNSGRTCBGNAN InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 Cynaroside C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 0.500 86289361;6604603;5280637;5291488;5319115;5488493;154496937;118491543;7067277;7067278;7067279;124429474;162930081;162930082;162930083;155176311;92448958;99733644;45933934;54184616;93233493;44559826;45483245;13093775;13093776;13093777;11705033;44258066;44258067 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0035588 HMDB0038467);BloodExposome:(5280637 13093775);LIPIDMAPS:(LMPK12110643 LMPK12113403);SUPERNATURAL:(SN0283051);MESH:(5280637 13093775);FooDB:(FDB014280 FDB017826);PUBCHEM:(86289361 6604603 5280637 5291488 5319115 5488493 154496937 118491543 7067277 7067278 7067279 124429474 162930081 162930082 162930083 155176311 92448958 99733644 45933934 54184616 93233493 44559826 45483245 13093775 13093776 13093777 11705033 44258066 44258067);GNPS:(CCMSLIB00000848861 CCMSLIB00000081701 CCMSLIB00000846983);COCONUT:(CNP0199950);NORMAN:(NS00043563);METACYC:(LUTEOLIN-7-O-BETA-D-GLUCOSIDE);PLANTCYC:(LUTEOLIN-7-O-BETA-D-GLUCOSIDE);CHEBI:(77791 27994);KEGG:(C03951);DSSTox:(DTXSID001318842 DTXSID50949617);LOTUS:(Q105207078 Q105207082 Q2317288 Q104400559 Q105207083 Q105206981 Q104247007 Q105207085);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(PEFNSGRTCBGNAN-UHFFFAOYSA-N) 140449814910 449.109 354 5.904 731124542054810470 731117663308095238 2903 +1 1 0.688 0.861 -49.299 1.000 1.000 35.776 C19H30O7 [M + Na]+ C19H30NaO7+ SZOPSAFLRCYJCX InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3 (6R,9S)-3-Oxo-Alpha-Ionol Beta-D-Glucoside CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C 0.000 154791031;21630888;101449893;38346679;38346683;9820702;163014446;163014440;163014441;163014442;163014443;163014444;163014445;101641608;101641609;44715458;131752058;73815024 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0289995);HMDB:(HMDB0036822);TeroMol:(TKC106672 TKC025174 TKC106673);CHEBI:(141407 169794);SUPERNATURAL:(SN0359544);FooDB:(FDB015770);PUBCHEM:(154791031 21630888 101449893 38346679 38346683 9820702 163014446 163014440 163014441 163014442 163014443 163014444 163014445 101641608 101641609 44715458 131752058 73815024);LOTUS:(Q105264300 Q105264304 Q105264301 Q105264303 Q105264302);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SZOPSAFLRCYJCX-UHFFFAOYSA-N) 867172474 393.189 354 5.904 731124561172448191 731117663345843978 2904 +1 1 0.023 0.026 -322.874 1.000 0.574 56.405 C21H37NO7 [M + H]+ C21H38NO7+ BPAIFDJEOPSIRX InChI=1S/C21H37NO7/c1-22(2,3)16-18(15-20(26)27)29-21(28)14-17(23)12-10-8-6-4-5-7-9-11-13-19(24)25/h4,6,17-18,23H,5,7-16H2,1-3H3,(H-,24,25,26,27)/p+1 (7Z)-3-Hydroxytetradec-7-enedioylcarnitine C[N+](C)(C)CC(CC(=O)O)OC(=O)CC(CCCC=CCCCCCC(=O)O)O 1.900 156962062;156962063 HMDB:(HMDB0241374);PUBCHEM:(156962062 156962063) 10 416.265 354 5.905 731124545221509995 731117663383592718 2905 +1 1 0.027 0.027 -903.462 0.973 0.994 95.777 C26H37N5O9 [M + H]+ C26H38N5O9+ QADMISQGGZYFNO InChI=1S/C26H37N5O9/c1-26(2,10-21(33)30-12-15(8-18(30)24(36)37)27-20(32)14-40-4)11-22(34)31-13-16(9-19(31)25(38)39)28-23(35)17-6-5-7-29(17)3/h5-7,15-16,18-19H,8-14H2,1-4H3,(H,27,32)(H,28,35)(H,36,37)(H,38,39) 1-[5-[2-Carboxy-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid CC(C)(CC(=O)N1CC(CC1C(=O)O)NC(=O)COC)CC(=O)N2CC(CC2C(=O)O)NC(=O)C3=CC=CN3C -0.800 3784575;11882320;11882321 SUPERNATURAL:(SN0299832);PUBCHEM:(3784575 11882320 11882321) 1048578 564.266 354 5.905 731125835854996678 731117663425535762 2906 +1 1 0.710 0.808 -57.259 1.000 0.999 73.415 C19H30O7 [M + H]+ C19H31O7+ SZOPSAFLRCYJCX InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3 (6R,9S)-3-Oxo-Alpha-Ionol Beta-D-Glucoside CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C 0.000 154791031;21630888;101449893;38346679;38346683;9820702;163014446;163014440;163014441;163014442;163014443;163014444;163014445;101641608;101641609;44715458;131752058;73815024 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0289995);HMDB:(HMDB0036822);TeroMol:(TKC106672 TKC025174 TKC106673);CHEBI:(141407 169794);SUPERNATURAL:(SN0359544);FooDB:(FDB015770);PUBCHEM:(154791031 21630888 101449893 38346679 38346683 9820702 163014446 163014440 163014441 163014442 163014443 163014444 163014445 101641608 101641609 44715458 131752058 73815024);LOTUS:(Q105264300 Q105264304 Q105264301 Q105264303 Q105264302);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SZOPSAFLRCYJCX-UHFFFAOYSA-N) 867172474 371.207 354 5.906 731124547440296822 731117663501033242 2908 +1 1 0.199 0.225 -82.276 1.000 1.000 188.260 C13H20O2 [M + H]+ C13H21O2+ GGHORLDEHPNAFJ InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,8H2,1-4H3 4-(3-Hydroxy-1-butynyl)-3,5,5-trimethyl-2-cyclohexen-1-ol CC1=CC(CC(C1C#CC(C)O)(C)C)O 1.500 519379 MiMeDB:(MMDBc0033572);CHEBI:(177379);SUPERNATURAL:(SN0104976);PUBCHEM:(519379);YMDB:(YMDB01602) 1074855970 209.154 354 5.906 731124561940005834 731117663463284502 2907 +1 1 0.426 0.426 -89.249 1.000 1.000 99.822 C12H14O4 [M + H]+ C12H15O4+ XDSHNNRBLSBDAP InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3 3,4,5-Trimethoxycinnamaldehyde COC1=CC(=CC(=C1OC)OC)C=CC=O 2.032 5839209;12514230;36798 COCONUT:(CNP0189014);BloodExposome:(36798);CHEBI:(113534 182466);SUPERNATURAL:(SN0427361);MESH:(5839209);PUBCHEM:(5839209 12514230 36798);DSSTox:(DTXSID00904837 DTXSID901286822);LOTUS:(Q27194424 Q27237259);GNPS:(CCMSLIB00000846091);PUBMED:(null) 137714733158 223.097 355 5.909 731124550716048257 731117663538781982 2909 +1 1 0.768 0.866 -72.464 1.000 0.495 84.097 C19H32O7 [M + H3N + H]+ C19H36NO7+ NYLNHNDMNOPWAZ InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3 Byzantionoside B CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C 0.300 154790225;38346950;38346955;38346961;154496284;14135394;14135395;102383041;162941966;162941967;162941968;162941969;162941970;129316615;45359543;133561794;133562831 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040668);TeroMol:(TKC024673 TKC119640 TKC097969 TKC119639 TKC097970);SUPERNATURAL:(SN0258582);MESH:(14135394 14135395 38346961 133561794 133562831);FooDB:(FDB020465);PUBCHEM:(154790225 38346950 38346955 38346961 154496284 14135394 14135395 102383041 162941966 162941967 162941968 162941969 162941970 129316615 45359543 133561794 133562831);GNPS:(CCMSLIB00000849466);COCONUT:(CNP0212324);CHEBI:(168256 182754);DSSTox:(DTXSID801156058);LOTUS:(Q27264471 Q104664622 Q105187563 Q105187561 Q104401674 Q105187564 Q105187562 Q105187560);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NYLNHNDMNOPWAZ-UHFFFAOYSA-N) 138306130046 390.250 355 5.910 731124555413668749 731117663580725026 2910 +1 1 0.845 0.845 -49.436 1.000 1.000 227.301 C19H32O7 [M + H]+ C19H33O7+ NYLNHNDMNOPWAZ InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3 Byzantionoside B CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C 0.300 154790225;38346950;38346955;38346961;154496284;14135394;14135395;102383041;162941966;162941967;162941968;162941969;162941970;129316615;45359543;133561794;133562831 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040668);TeroMol:(TKC024673 TKC119640 TKC097969 TKC119639 TKC097970);SUPERNATURAL:(SN0258582);MESH:(14135394 14135395 38346961 133561794 133562831);FooDB:(FDB020465);PUBCHEM:(154790225 38346950 38346955 38346961 154496284 14135394 14135395 102383041 162941966 162941967 162941968 162941969 162941970 129316615 45359543 133561794 133562831);GNPS:(CCMSLIB00000849466);COCONUT:(CNP0212324);CHEBI:(168256 182754);DSSTox:(DTXSID801156058);LOTUS:(Q27264471 Q104664622 Q105187563 Q105187561 Q104401674 Q105187564 Q105187562 Q105187560);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NYLNHNDMNOPWAZ-UHFFFAOYSA-N) 138306130046 373.223 355 5.910 731124558815249320 731117663618473766 2911 +1 1 0.054 0.070 -600.069 0.992 0.962 131.238 C35H46N2O9 [M + K]+ C35H46KN2O9+ GASKASBXVJUTPJ InChI=1S/C35H46N2O9/c1-6-18(2)31(39)45-27-15-21-13-23(17-25(27)37(21)5)44-32(40)29-28(19-10-8-7-9-11-19)30(35(29,3)34(42)43)33(41)46-26-14-20-12-22(38)16-24(26)36(20)4/h6-11,20-30,38H,12-17H2,1-5H3,(H,42,43) Grahamine C CC=C(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)C3C(C(C3(C)C(=O)O)C(=O)OC4CC5CC(CC4N5C)O)C6=CC=CC=C6 1.300 163085083;76416566;70698072;56834858 COCONUT:(CNP0396289);CHEBI:(68892);SUPERNATURAL:(SN0100646);PUBCHEM:(163085083 76416566 70698072 56834858);LOTUS:(Q110173394) 271581218 677.283 355 5.911 731124632953767139 731117663660416810 2912 +1 1 0.399 0.399 -149.333 1.000 0.999 47.662 C19H19NO2 [M + H]+ C19H20NO2+ FXTBDJZGDJJCQU InChI=1S/C19H19NO2/c1-20(2)10-9-14-11-17-19(22-12-21-17)18-15-6-4-3-5-13(15)7-8-16(14)18/h3-8,11H,9-10,12H2,1-2H3 Stephenanthrine CN(C)CCC1=CC2=C(C3=C1C=CC4=CC=CC=C43)OCO2 4.500 4058512;161379 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0254785);CHEBI:(132896);SUPERNATURAL:(SN0098346);MESH:(161379);PUBCHEM:(4058512 161379);DSSTox:(DTXSID40944752);LOTUS:(Q82921989);GNPS:(CCMSLIB00000078790);PUBMED:(null);KNAPSACK:(FXTBDJZGDJJCQU-UHFFFAOYSA-N) 137727316086 294.150 355 5.913 731124635176748270 731117663702359854 2913 +1 1 0.055 0.055 -305.353 1.000 0.930 181.769 C21H39NO7 [M + H]+ C21H40NO7+ UKUPHONHODZPDA InChI=1S/C21H39NO7/c1-2-3-4-9-12-16(24)13-10-7-5-6-8-11-14-17(25)18(26)19(27)21(22,15-23)20(28)29/h11,14,17-19,23,25-27H,2-10,12-13,15,22H2,1H3,(H,28,29) Sphingofungin E CCCCCCC(=O)CCCCCCC=CC(C(C(C(CO)(C(=O)O)N)O)O)O -1.300 38357082;102431396;6439482;139908421;132719;11750429;132570343 COCONUT:(CNP0276981);CHEBI:(169864);LIPIDMAPS:(LMSP01080065);SUPERNATURAL:(SN0373109);MESH:(6439482 11750429);PUBCHEM:(38357082 102431396 6439482 139908421 132719 11750429 132570343);LOTUS:(Q76421982);PUBMED:(null);KNAPSACK:(UKUPHONHODZPDA-UHFFFAOYSA-N) 2419064950 418.281 355 5.916 731124638246978810 731117663744302898 2914 +1 1 0.673 0.762 -102.127 1.000 1.000 26.057 C19H32O7 [M + Na]+ C19H32NaO7+ NYLNHNDMNOPWAZ InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3 Byzantionoside B CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C 0.300 154790225;38346950;38346955;38346961;154496284;14135394;14135395;102383041;162941966;162941967;162941968;162941969;162941970;129316615;45359543;133561794;133562831 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040668);TeroMol:(TKC024673 TKC119640 TKC097969 TKC119639 TKC097970);SUPERNATURAL:(SN0258582);MESH:(14135394 14135395 38346961 133561794 133562831);FooDB:(FDB020465);PUBCHEM:(154790225 38346950 38346955 38346961 154496284 14135394 14135395 102383041 162941966 162941967 162941968 162941969 162941970 129316615 45359543 133561794 133562831);GNPS:(CCMSLIB00000849466);COCONUT:(CNP0212324);CHEBI:(168256 182754);DSSTox:(DTXSID801156058);LOTUS:(Q27264471 Q104664622 Q105187563 Q105187561 Q104401674 Q105187564 Q105187562 Q105187560);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NYLNHNDMNOPWAZ-UHFFFAOYSA-N) 138306130046 395.205 355 5.917 731124596484293713 731117663782051638 2915 +1 1 0.036 0.036 -413.186 0.999 0.999 45.227 C19H29N5O4 [M + H]+ C19H30N5O4+ KFACPCVNTQQKHI InChI=1S/C19H29N5O4/c1-22(12-23-14(25)18(20-16(23)27)8-4-2-5-9-18)13-24-15(26)19(21-17(24)28)10-6-3-7-11-19/h2-13H2,1H3,(H,20,27)(H,21,28) 1,3-Diazaspiro(4.5)decane-2,4-dione, 3,3'-((methylimino)dimethylene)bis- CN(CN1C(=O)C2(CCCCC2)NC1=O)CN3C(=O)C4(CCCCC4)NC3=O 1.500 212650 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(212650);DSSTox:(DTXSID50179376) 137506062338 392.229 355 5.918 731124568088855515 731117663903686466 2918 +1 1 0.363 0.363 -115.250 1.000 0.977 26.225 C16H26O8 [M + Na]+ C16H26NaO8+ IVWJMPAYYVHQPT InChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-9(2)14(21)24-15-13(20)12(19)11(18)10(8-17)23-15/h4,6,10-13,15,17-20,22H,1,5,7-8H2,2-3H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate CC(=CCCC(C)(C=C)O)C(=O)OC1C(C(C(C(O1)CO)O)O)O -0.400 155518504;163032738;101949668;131751869 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0311731);HMDB:(HMDB0035822);TeroMol:(TKC205914 TKC020063);CHEBI:(168640);SUPERNATURAL:(SN0156642);FooDB:(FDB014584);PUBCHEM:(155518504 163032738 101949668 131751869);DSSTox:(DTXSID701165341);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138037690474 369.152 355 5.918 731124597683864682 731117663865937726 2917 +1 1 0.451 0.451 -57.736 1.000 0.468 158.261 C16H26O8 [M + H3N + H]+ C16H30NO8+ IVWJMPAYYVHQPT InChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-9(2)14(21)24-15-13(20)12(19)11(18)10(8-17)23-15/h4,6,10-13,15,17-20,22H,1,5,7-8H2,2-3H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate CC(=CCCC(C)(C=C)O)C(=O)OC1C(C(C(C(O1)CO)O)O)O -0.400 155518504;163032738;101949668;131751869 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0311731);HMDB:(HMDB0035822);TeroMol:(TKC205914 TKC020063);CHEBI:(168640);SUPERNATURAL:(SN0156642);FooDB:(FDB014584);PUBCHEM:(155518504 163032738 101949668 131751869);DSSTox:(DTXSID701165341);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138037690474 364.197 355 5.918 731124641795360006 731117663823994682 2916 +1 1 0.087 0.087 -257.274 1.000 0.973 62.495 C21H27NO9 [M + H]+ C21H28NO9+ IDEBBPWXWFHKBU InChI=1S/C21H27NO9/c1-12(23)22-18-20(30-15(4)26)19(29-14(3)25)17(11-27-13(2)24)31-21(18)28-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,22,23) [(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C 0.600 124515046;124579293;6549450;135014700;14160909;14160910;7566880;40785783;40785784;40785785;40785786;56846008;133109168;538461;29972801;29972804;24051167;10982992;10993830;25718565;25718566;46780683;46783642;122386138 SUPERNATURAL:(SN0142415);PUBCHEM:(124515046 124579293 6549450 135014700 14160909 14160910 7566880 40785783 40785784 40785785 40785786 56846008 133109168 538461 29972801 29972804 24051167 10982992 10993830 25718565 25718566 46780683 46783642 122386138);DSSTox:(DTXSID60451099);PUBMED:(null) 137440002114 438.177 355 5.919 731124571863729138 731117663991766858 2920 +1 1 0.058 0.066 -122.068 1.000 1.000 292.089 C13H22O2 [M + H]+ C13H23O2+ YPIOECZVNPAIKU InChI=1S/C13H22O2/c1-11(2,14)9-10-13(5)8-6-7-12(3,4)15-13/h14H,6-8H2,1-5H3 2-methyl-4-(2,6,6-trimethyloxan-2-yl)but-3-yn-2-ol CC1(CCCC(O1)(C)C#CC(C)(C)O)C 1.700 7061175;787938;2832770 COCONUT:(CNP0364071);SUPERNATURAL:(SN0456680);PUBCHEM:(7061175 787938 2832770);DSSTox:(DTXSID701165896);PUBMED:(null) 137442099266 211.170 355 5.921 731124572337685502 731117664037904206 2921 +1 1 0.042 0.141 -313.891 1.000 0.994 109.313 C25H31NO11 [M + H]+ C25H32NO11+ FWQZWKQALMIFIJ InChI=1S/C25H31NO11/c1-4-15-16(8-7-14-6-5-9-26(10-14)13(2)22(31)32)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4-10,12-13,15-16,18-21,24-25,27-30H,1,11H2,2-3H3/p+1 (2S)-2-[3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]propanoate CC(C(=O)O)[N+]1=CC=CC(=C1)C=CC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C 0.400 102131262;76335389;76335390;73603958;73603959 TeroMol:(TKC020846);SUPERNATURAL:(SN0097521);PUBCHEM:(102131262 76335389 76335390 73603958 73603959);PUBMED:(null) 9437250 522.198 355 5.924 731124581640651777 731117664079847250 2922 +1 1 0.139 0.139 -557.157 0.976 0.969 100.708 C38H55NO12 [M + H]+ C38H56NO12+ IMCGMVIMVXLAEM InChI=1S/C38H55NO12/c1-4-5-6-7-11-33(44)50-35-34(45)32(23-39-22-24(2)42)49-38(47)36(35)51-37(46)29(19-26-12-13-30(43)31(20-26)48-3)21-28(15-17-41)27-10-8-9-25(18-27)14-16-40/h8-10,12-13,18-20,24,28,32,34-36,38-43,45,47H,4-7,11,14-17,21-23H2,1-3H3 2,5-dihydroxy-3-({6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-[3-(2-hydroxyethyl)phenyl]hexanoyl}oxy)-6-{[(2-hydroxypropyl)amino]methyl}oxan-4-yl heptanoate CCCCCCC(=O)OC1C(C(OC(C1OC(=O)C(=CC2=CC(=C(C=C2)O)OC)CC(CCO)C3=CC=CC(=C3)CCO)O)CNCC(C)O)O 4.000 162895549;162895550;162895551 COCONUT:(CNP0162928);SUPERNATURAL:(SN0149256);PUBCHEM:(162895549 162895550 162895551) 3145730 718.381 355 5.925 731124596509459548 731117664117595990 2923 +1 1 0.034 0.034 -280.035 1.000 1.000 93.090 C24H19N5O7 [M + K]+ C24H19KN5O7+ GCPJLFCDCYSZBS InChI=1S/C24H19N5O7/c1-35-21-16(9-27-24(29-21)36-2)11-3-4-15-18(8-11)26-10-17(20(25)30)19(15)28-14-6-12(22(31)32)5-13(7-14)23(33)34/h3-10H,1-2H3,(H2,25,30)(H,26,28)(H,31,32)(H,33,34) 5-({3-(Aminocarbonyl)-7-[2,4-bis(methyloxy)-5-pyrimidinyl]-4-quinolinyl}amino)-1,3-benzenedicarboxylic acid COC1=NC(=NC=C1C2=CC3=NC=C(C(=C3C=C2)NC4=CC(=CC(=C4)C(=O)O)C(=O)O)C(=O)N)OC 2.700 57336251 PUBCHEM:(57336251) 2 528.093 356 5.926 731124697738986992 731117664159539034 2924 +1 1 0.056 0.056 -317.545 0.957 0.762 170.369 C20H31N5O8 [M + Na]+ C20H31N5NaO8+ CCSCWFBLXPKAJN InChI=1S/C20H31N5O8/c1-14-21-19(24(10-26-2-15-6-30-15)11-27-3-16-7-31-16)23-20(22-14)25(12-28-4-17-8-32-17)13-29-5-18-9-33-18/h15-18H,2-13H2,1H3 6-methyl-2-N,2-N,4-N,4-N-tetrakis(oxiran-2-ylmethoxymethyl)-1,3,5-triazine-2,4-diamine CC1=NC(=NC(=N1)N(COCC2CO2)COCC3CO3)N(COCC4CO4)COCC5CO5 -0.100 118600915 PUBCHEM:(118600915) 2 492.208 356 5.926 731124750704658249 731117664197287774 2925 +1 1 0.373 0.404 -79.683 0.999 0.991 36.327 C21H30O12 [M + Na]+ C21H30NaO12+ AQNAQAPYCUVRCH InChI=1S/C21H30O12/c1-29-13-7-11(3-2-6-22)4-5-12(13)32-19-17(26)16(25)15(24)14(33-19)8-30-20-18(27)21(28,9-23)10-31-20/h2-5,7,14-20,22-28H,6,8-10H2,1H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O -2.300 102469261;162953326;162953327 COCONUT:(CNP0224113);SUPERNATURAL:(SN0012646);PUBCHEM:(102469261 162953326 162953327) 3145730 497.163 356 5.927 731124614435914924 731117664276979558 2927 +1 1 0.296 0.296 -143.400 1.000 1.000 245.580 C15H16O5 [M + H]+ C15H17O5+ ATDXJDJBKABJRA InChI=1S/C15H16O5/c1-15(2,20-17)9-8-11-12(18-3)6-4-10-5-7-13(16)19-14(10)11/h4-9,17H,1-3H3 Peroxymurraol CC(C)(C=CC1=C(C=CC2=C1OC(=O)C=C2)OC)OO 2.300 14332452;162869815 COCONUT:(CNP0134152);SUPERNATURAL:(SN0014753);PUBCHEM:(14332452 162869815);LOTUS:(Q104918344 Q104918345);KNAPSACK:(ATDXJDJBKABJRA-UHFFFAOYSA-N) 271581202 277.108 356 5.927 731124822494365839 731117664235036514 2926 +1 4 0.033 0.033 -574.231 0.030 0.027 35.607 C29H24Cl2N4O9 [M + H]+ C29H25Cl2N4O9+ WKPKANOGRQPWIC InChI=1S/C29H24Cl2N4O9/c1-11-8-14-19(24(36)29(11)25(37)20-16(42-4)10-17(43-5)22(31)23(20)44-29)18(12-6-7-13(30)15(9-12)35(40)41)21-26(32-14)33(2)28(39)34(3)27(21)38/h6-7,9-11,18,32H,8H2,1-5H3 7-Chloro-5'-(4-chloro-3-nitrophenyl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone CC1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC(=C(C=C4)Cl)[N+](=O)[O-])C(=O)C15C(=O)C6=C(O5)C(=C(C=C6OC)OC)Cl 4.100 127253850;129603884;129603885;132286045 SUPERNATURAL:(SN0412830);PUBCHEM:(127253850 129603884 129603885 132286045) 1048578 643.099 356 5.929 731124754425005940 731117664314728298 2928 +1 1 0.037 0.042 -507.169 1.000 0.734 55.688 C20H27NO7 [M + H]+ C20H28NO7+ IOQLWCYQODTART InChI=1S/C20H27NO7/c1-6-23-12-10-8-7-9-11(12)21-17(22)15-13-14(26-19(2,3)25-13)16-18(24-15)28-20(4,5)27-16/h7-10,13-16,18H,6H2,1-5H3,(H,21,22) N-(2-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecane-8-carboxamide CCOC1=CC=CC=C1NC(=O)C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C 1.900 124766575;6617993;7459953;7459955;7459956;7459958;124302379;162934995;100870719;3145144;25766972 COCONUT:(CNP0205048);SUPERNATURAL:(SN0151149);PUBCHEM:(124766575 6617993 7459953 7459955 7459956 7459958 124302379 162934995 100870719 3145144 25766972) 3145730 394.187 356 5.930 731125445679863622 731117664394420082 2930 +1 1 0.853 0.853 -204.083 1.000 1.000 67.920 C16H19NO6 [M + H]+ C16H20NO6+ XUPSCTMGCXAJGL InChI=1S/C16H19NO6/c1-11(18)23-16-13(20-2)9-12(10-14(16)21-3)5-6-15(19)17-7-4-8-22-17/h5-6,9-10H,4,7-8H2,1-3H3 2-[3-[4-(Acetoxy)-3,5-dimethoxyphenyl]-1-oxo-2-propenyl]isoxazolidine CC(=O)OC1=C(C=C(C=C1OC)C=CC(=O)N2CCCO2)OC 1.700 6434069;34801 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434069 34801) 67108866 322.129 356 5.931 731124599596467328 731117664427974518 2931 +1 1 0.202 0.202 -101.711 1.000 1.000 181.178 C11H12O4 [M + H]+ C11H13O4+ WRUSPRWTCGCGGF InChI=1S/C11H12O4/c1-4-5-9-8(6-12)10(14-3)7(2)11(13)15-9/h4-6H,1-3H3 Cladobotrin Ii CC=CC1=C(C(=C(C(=O)O1)C)OC)C=O 1.000 85106894;10058877 COCONUT:(CNP0160931);MiMeDB:(MMDBc0014541);SUPERNATURAL:(SN0418316);PUBCHEM:(85106894 10058877);LOTUS:(Q104200567 Q77520529);KNAPSACK:(WRUSPRWTCGCGGF-UHFFFAOYSA-N) 1345323026 209.081 356 5.931 731124606303159435 731117664469917562 2932 +1 1 0.221 0.221 -109.816 0.999 0.998 72.146 C26H28O13 [M + Na]+ C26H28NaO13+ UGZKXZGXGFWBLZ InChI=1S/C26H28O13/c1-10-24(39-25-22(33)20(31)16(30)9-35-25)21(32)23(34)26(36-10)37-13-6-14(28)19-15(29)8-17(38-18(19)7-13)11-2-4-12(27)5-3-11/h2-8,10,16,20-28,30-34H,9H2,1H3 7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)OC5C(C(C(CO5)O)O)O -0.200 21550488;162910686;162910687;162910688;162910689;73157200;11968740 COCONUT:(CNP0179507);SUPERNATURAL:(SN0370221);PUBCHEM:(21550488 162910686 162910687 162910688 162910689 73157200 11968740) 3145730 571.143 356 5.932 731124779456612302 731117664507666302 2933 +1 1 0.229 0.229 -230.993 1.000 1.000 183.185 C28H42O15 [M + H]+ C28H43O15+ CXNWJPAWSQPEAE InChI=1S/C28H42O15/c1-14(5-6-17-15(12-29)7-16(30)9-27(17,2)3)41-26-24(38)25(43-22(36)11-28(4,39)10-20(33)34)23(37)18(42-26)13-40-21(35)8-19(31)32/h7,14,17-18,23-26,29,37-39H,5-6,8-13H2,1-4H3,(H,31,32)(H,33,34) 5-[(2-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxy-6-({4-[2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl}oxy)oxan-4-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid CC(CCC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)OC(=O)CC(C)(CC(=O)O)O)O -1.700 162882666;162882667 COCONUT:(CNP0148655);TeroMol:(TKC023637);SUPERNATURAL:(SN0058306);PUBCHEM:(162882666 162882667);LOTUS:(Q104971934) 279969794 619.261 356 5.932 731124831814109372 731117664545415042 2934 +1 1 0.024 0.022 -478.633 1.000 0.999 45.286 C18H26N2O6 [M + H]+ C18H27N2O6+ RWQCKACYKKSOKK InChI=1S/C18H26N2O6/c1-18(2,3)26-16(23)19-11-7-10-14(15(21)22)20-17(24)25-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22) 2-{[(benzyloxy)carbonyl]amino}-5-{[(tert-butoxy)carbonyl]amino}pentanoic acid CC(C)(C)OC(=O)NCCCC(C(=O)O)NC(=O)OCC1=CC=CC=C1 2.500 7350733;7350734;7350735;7350736;333627 COCONUT:(CNP0422694);PUBCHEM:(7350733 7350734 7350735 7350736 333627);DSSTox:(DTXSID10318800 DTXSID50428558 DTXSID90428557) 137441050626 367.187 356 5.932 731124610950448278 731117664637689734 2935 +1 1 0.075 0.075 -436.834 1.000 0.998 33.366 C18H26N2O5 [M + H]+ C18H27N2O5+ RDRQLSXDIKWLQP InChI=1S/C18H26N2O5/c1-13(2)12-25-15-7-5-14(6-8-15)18(24)20-11-9-16(21)19-10-3-4-17(22)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,21)(H,20,24)(H,22,23) 4-(3-{[4-(2-methylpropoxy)phenyl]formamido}propanamido)butanoic acid CC(C)COC1=CC=C(C=C1)C(=O)NCCC(=O)NCCCC(=O)O 1.600 4594103;7075356 COCONUT:(CNP0316575);SUPERNATURAL:(SN0322556);PUBCHEM:(4594103 7075356) 3145730 351.192 356 5.935 731124612892411041 731117664738353038 2938 +1 1 0.195 0.329 -141.611 1.000 1.000 183.204 C19H20O5 [M + H]+ C19H21O5+ SSDJNESHQBSBBC InChI=1S/C19H20O5/c1-21-14-7-5-13(18(11-14)23-3)6-10-17(20)16-9-8-15(22-2)12-19(16)24-4/h5-12H,1-4H3 1,3-bis(2,4-dimethoxyphenyl)prop-2-en-1-one COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OC)OC)OC 3.600 5720640;2841162 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0230820);SUPERNATURAL:(SN0353863);PUBCHEM:(5720640 2841162);DSSTox:(DTXSID40385661);GNPS:(CCMSLIB00000080053);PUBMED:(null) 137458880578 329.139 356 5.935 731124619968201911 731117664818044822 2940 +1 1 0.155 0.155 -102.195 0.967 0.757 21.547 C22H32O12 [M + Na]+ C22H32NaO12+ WXQNHYCVTYUIEE InChI=1S/C22H32O12/c1-3-4-10-5-6-11(12(7-10)30-2)32-22-20(29)18(27)16(25)14(34-22)9-31-21-19(28)17(26)15(24)13(8-23)33-21/h3,5-7,13-29H,1,4,8-9H2,2H3 2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.300 85129702;10390778;164080958;164080959 COCONUT:(CNP0170550);SUPERNATURAL:(SN0422789);PUBCHEM:(85129702 10390778 164080958 164080959) 3145730 511.179 356 5.935 731124643615687972 731117664855793562 2941 +1 1 0.136 0.136 -120.169 1.000 0.500 200.733 C19H20O5 [M + H3N + H]+ C19H24NO5+ LBYUOHVIASVWPM InChI=1S/C19H20O5/c1-21-11-5-7-15(23-3)13(9-11)17-18(19(17)20)14-10-12(22-2)6-8-16(14)24-4/h5-10,17-18H,1-4H3 2,3-Bis(2,5-dimethoxyphenyl)cyclopropan-1-one COC1=CC(=C(C=C1)OC)C2C(C2=O)C3=C(C=CC(=C3)OC)OC 3.000 56630521 PUBCHEM:(56630521) 2 346.165 356 5.935 731124790747678700 731117664692215690 2937 +1 2 0.233 0.233 -598.950 0.047 0.170 150.826 C38H51N3O11 [M + K]+ C38H51KN3O11+ ISHYJDINPKJYCW InChI=1S/C38H51N3O11/c1-3-40-28(35-25(7-8-27(35)38(47)48)22-10-12-41-34(39)17-22)19-50-33-16-23(15-32(49-2)36(33)46)37-26(11-13-42)30(45)18-24(52-37)6-4-21-5-9-29(44)31(14-21)51-20-43/h5,7-10,14-17,24-28,30,35,37,40-46H,3-4,6,11-13,18-20,39H2,1-2H3,(H,47,48) CCNC(COC1=CC(=CC(=C1O)OC)C2C(C(CC(O2)CCC3=CC(=C(C=C3)O)OCO)O)CCO)C4C(C=CC4C(=O)O)C5=CCNC(=C5)N 0.200 163138044;163138045 COCONUT:(CNP0450395);SUPERNATURAL:(SN0154031);PUBCHEM:(163138044 163138045) 3145730 764.313 356 5.935 731124837430282451 731117664776101778 2939 +1 2 0.038 0.038 -295.544 0.020 0.043 18.380 C19H30N2O12 [M + H]+ C19H31N2O12+ MWWQKONGFKUAEK InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28) (2R)-2-[[(1R,2S,3R,4R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid CC(C(=O)O)OC1C(C2OCC(C1OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O2)NC(=O)C -3.200 129320401;90658410;73729048 PUBCHEMANNOTATIONBIO;MiMeDB:(MMDBc0031622);METACYC:(CPD0-1081 CPD0-2693);PUBCHEM:(129320401 90658410 73729048);PUBCHEMANNOTATIONDRUG 1124075522 479.185 356 5.935 731126067477048626 731117664931291042 2943 +1 1 0.149 0.149 -279.141 1.000 0.053 82.995 C21H33NO11 [M + H]+ C21H34NO11+ JJYHSUKHASUZRH InChI=1S/C21H33NO11/c1-25-11-29-10-18-20(31-13-27-3)21(32-14-28-4)19(30-12-26-2)17(33-18)9-15-5-7-16(8-6-15)22(23)24/h5-8,17-21H,9-14H2,1-4H3 1-(4-Nitrobenzyl)-2-O,3-O,4-O,6-O-tetrakis(methoxymethyl)-1-deoxy-beta-D-glucopyranose COCOCC1C(C(C(C(O1)CC2=CC=C(C=C2)[N+](=O)[O-])OCOC)OCOC)OCOC 1.200 11465674 PUBCHEM:(11465674) 2 476.213 356 5.936 731124659801507142 731117664969039782 2944 +1 2 0.085 0.085 -452.034 0.375 0.252 97.085 C33H40N2O9 [M + H]+ C33H41N2O9+ QEVHRUUCFGRFIF InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 Apoplon COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.000 17750878;124541348;124576370;58985489;6603982;6604180;5326170;135243231;154497347;23616051;137705835;7568349;124080920;162945063;162945064;162945065;6419447;5701996;16757727;16758125;89901888;3001491;3084266;99722154;129010370;71751998;131708723;11039341;11498122;70023484;70324495;92852040;5052;5770;191498;12313223;12313224;12313228;122173193;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;49827059;18528817;143770515 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014351 HMDB0249385);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5770 5052);SUPERNATURAL:(SN0303503);HSDB:(50-55-5);MESH:(5052 5770);PUBCHEM:(17750878 124541348 124576370 58985489 6603982 6604180 5326170 135243231 154497347 23616051 137705835 7568349 124080920 162945063 162945064 162945065 6419447 5701996 16757727 16758125 89901888 3001491 3084266 99722154 129010370 71751998 131708723 11039341 11498122 70023484 70324495 92852040 5052 5770 191498 12313223 12313224 12313228 122173193 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 49827059 18528817 143770515);GNPS:(CCMSLIB00004680049);COCONUT:(CNP0215502);NORMAN:(NS00000355 NS00087114);METACYC:(CPD-21281);CHEBI:(28487 92652 91839 94619);KEGG:(C06539);DSSTox:(DTXSID30925499 DTXSID50858952 DTXSID7021237 DTXSID70937718 DTXSID80858364);LOTUS:(Q27164362 Q407841);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QEVHRUUCFGRFIF-UHFFFAOYSA-N) 137832438654 609.282 356 5.937 731124704277906951 731117665006788522 2945 +1 3 0.136 0.136 -135.746 0.020 0.158 7.782 C17H15N5O [M + Na]+ C17H15N5NaO+ GANUFCGHYJZVLE InChI=1S/C17H15N5O/c18-17(23)20-19-11-14-12-22(15-9-5-2-6-10-15)21-16(14)13-7-3-1-4-8-13/h1-12H,(H3,18,20,23) [(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]urea C1=CC=C(C=C1)C2=NN(C=C2C=NNC(=O)N)C3=CC=CC=C3 2.200 6895242;5413931;869791 CHEBI:(108233);PUBCHEM:(6895242 5413931 869791);PUBMED:(null) 98 328.116 356 5.938 731124644479714609 731117665086480306 2947 +1 1 0.421 0.421 -215.205 1.000 1.000 59.493 C16H19NO5 [M + H]+ C16H20NO5+ KEZQPEQTIXBYKJ InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC 2.100 72168694;12314019 COCONUT:(CNP0299131);SUPERNATURAL:(SN0183833);PUBCHEM:(72168694 12314019);LOTUS:(Q105140271) 271581186 306.134 356 5.938 731124660615202128 731117665048731566 2946 +1 2 0.717 0.717 -110.158 0.086 0.000 47.073 C22H32O12 [M + H3N + H]+ C22H36NO12+ WXQNHYCVTYUIEE InChI=1S/C22H32O12/c1-3-4-10-5-6-11(12(7-10)30-2)32-22-20(29)18(27)16(25)14(34-22)9-31-21-19(28)17(26)15(24)13(8-23)33-21/h3,5-7,13-29H,1,4,8-9H2,2H3 2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.300 85129702;10390778;164080958;164080959 COCONUT:(CNP0170550);SUPERNATURAL:(SN0422789);PUBCHEM:(85129702 10390778 164080958 164080959) 3145730 506.224 356 5.940 731124720715384451 731117665124229046 2948 +1 1 0.025 0.025 -407.582 0.999 1.000 55.636 C19H29N5O9 [M + H]+ C19H30N5O9+ OTYUOQWDGYOARL InChI=1S/C19H29N5O9/c1-5-18(16(25)26)11(2)21-12(3)19(17(27)28,8-6-7-9-33-24(31)32)14(18)15-20-10-13(22(15)4)23(29)30/h10-12,14,21H,5-9H2,1-4H3,(H,25,26)(H,27,28) 3-Ethyl-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-(4-nitrooxybutyl)piperidine-3,5-dicarboxylic acid CCC1(C(NC(C(C1C2=NC=C(N2C)[N+](=O)[O-])(CCCCO[N+](=O)[O-])C(=O)O)C)C)C(=O)O -0.900 90986788 BloodExposome:(90986788);PUBCHEM:(90986788);PUBMED 4194370 472.202 356 5.940 731124672212452733 731117665161977786 2949 +1 1 0.155 0.155 -202.356 1.000 1.000 79.972 C19H35NO10 [M + H]+ C19H36NO10+ WWCUZQXGSLGUNV InChI=1S/C19H35NO10/c1-4-5-6-25-17-11(20)16(15-10(28-17)8-26-19(2,3)30-15)29-18-14(24)13(23)12(22)9(7-21)27-18/h9-18,21-24H,4-8,20H2,1-3H3 (2R,3S,5R)-2-[[(6R,7S,8aS)-7-amino-6-butoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CCCCOC1C(C(C2C(O1)COC(O2)(C)C)OC3C(C(C(C(O3)CO)O)O)O)N -1.600 89626707 PUBCHEM:(89626707) 2 438.234 357 5.944 731124727703094978 731117665245863874 2951 +1 1 -Infinity -Infinity -453.792 1.000 0.582 164.603 C29H47N5O12 [M + H]+ C29H48N5O12+ BEECVEBMNFKYJA InChI=1S/C29H47N5O12/c1-5-16-17(7-6-15-10-34(8-9-35)11-18(25(39)40)21(15)33-29(30)32-3)19(26(41)42-4)13-43-27(16)46-28-24(44-14-31-2)23(38)22(37)20(12-36)45-28/h5-7,13,15-18,20-24,27-28,31,35-38H,1,8-12,14H2,2-4H3,(H,39,40)(H3,30,32,33) 5-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate CNCOC1C(C(C(OC1OC2C(C(C(=CO2)C(=O)OC)C=CC3CN(CC(C3NC(=NC)N)C(=O)O)CCO)C=C)CO)O)O -4.200 162956028;162956029;162956030;162956031 COCONUT:(CNP0226947);SUPERNATURAL:(SN0187594);PUBCHEM:(162956028 162956029 162956030 162956031) 3145730 658.328 357 5.946 731124685080577457 731117665384275910 2952 +1 1 0.062 0.062 -370.550 1.000 1.000 57.721 C17H21NO7 [M + H]+ C17H22NO7+ WVKDVTLBWAMJDL InChI=1S/C17H21NO7/c1-5-23-17(22)14(18-10(2)19)8-13-6-7-15(24-11(3)20)16(9-13)25-12(4)21/h6-7,9,14H,5,8H2,1-4H3,(H,18,19) Ethyl 2-acetamido-3-(3,4-diacetyloxyphenyl)propanoate CCOC(=O)C(CC1=CC(=C(C=C1)OC(=O)C)OC(=O)C)NC(=O)C 1.300 13622340;13622341 BloodExposome:(13622340);PUBCHEM:(13622340 13622341);PUBMED:(null) 4194370 352.139 357 5.955 731124665350571366 731117665422024650 2953 +1 1 0.054 0.054 -473.686 1.000 0.997 63.782 C19H29NO8 [M + H]+ C19H30NO8+ OCDRLZFZBHZTKQ InChI=1S/C19H29NO8/c1-11-9-19(26,12(2)21)17(24)28-14-6-8-20(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,21,25-26H,6-10H2,1-4H3 Onetine CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O 0.200 102059844;132282057;3713463 COCONUT:(CNP0114098);CHEBI:(136473);SUPERNATURAL:(SN0261407);PUBCHEM:(102059844 132282057 3713463);LOTUS:(Q110188540) 271581218 400.197 357 5.956 731124691573360101 731117665459773390 2954 +1 1 0.063 0.063 -440.490 0.999 0.998 45.202 C18H24N2O5S [M + H]+ C18H25N2O5S+ KXTLTUWKMKBHHC InChI=1S/C18H24N2O5S/c1-25-18(22)16-13-19(17(21)14-7-5-6-8-14)11-12-20(16)26(23,24)15-9-3-2-4-10-15/h2-4,9-10,14,16H,5-8,11-13H2,1H3 COC(=O)C1CN(CCN1S(=O)(=O)C2=CC=CC=C2)C(=O)C3CCCC3 1.800 163144259;7161595;78454935 COCONUT:(CNP0454266);PUBCHEM:(163144259 7161595 78454935) 2097154 381.149 358 5.960 731124668441773425 731117665501716434 2955 +1 1 0.332 0.332 -212.474 1.000 1.000 87.473 C16H21NO5 [M + H]+ C16H22NO5+ MNBZDDMHBFESBM InChI=1S/C16H21NO5/c1-4-5-12-6-7-13(14(10-12)21-3)22-11-15(18)17(2)9-8-16(19)20/h4,6-7,10H,1,5,8-9,11H2,2-3H3,(H,19,20) 3-[[2-(2-Methoxy-4-prop-2-enylphenoxy)acetyl]-methylamino]propanoic acid CN(CCC(=O)O)C(=O)COC1=C(C=C(C=C1)CC=C)OC 2.000 119233110 PUBCHEM:(119233110) 2 308.150 358 5.964 731124675823748489 731117665585602522 2957 +1 1 0.122 0.122 -177.054 0.998 0.996 16.087 C13H15NO3 [M + Na]+ C13H15NNaO3+ WKVIRHFLWGTKHV InChI=1S/C13H15NO3/c1-4-5-6-7-9(15)10-12(16)11(8(2)3)14-13(10)17/h4-7,16H,1-3H3,(H,14,17) 3-Hexa-2,4-dienoyl-4-hydroxy-5-propan-2-ylidenepyrrol-2-one CC=CC=CC(=O)C1=C(C(=C(C)C)NC1=O)O 2.400 163115091;156581828 COCONUT:(CNP0435545);SUPERNATURAL:(SN0413006 SN0420669);PUBCHEM:(163115091 156581828);LOTUS:(Q110170858) 271581186 256.095 358 5.964 731124728202217165 731117665539465174 2956 +1 1 0.255 0.358 -227.824 1.000 0.995 71.908 C13H15NO3 [M - H2O + H]+ C13H14NO2+ WXPXDXDHJYRETJ InChI=1S/C13H15NO3/c15-12-8-11(13(16)17)9-14(12)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17) 5-Oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid C1C(CN(C1=O)CCC2=CC=CC=C2)C(=O)O 0.900 6942095;6942096;776764;776766;207650;3621559 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(105784);PUBCHEM:(6942095 6942096 776764 776766 207650 3621559);DSSTox:(DTXSID90952726);PUBMED:(null) 137506062434 216.102 358 5.967 731124676331259284 731117665623351262 2958 +1 1 0.207 0.207 -254.061 0.908 0.819 11.330 C14H22N6O5 [M + H]+ C14H23N6O5+ WPVFJKSGQUFQAP InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22) 2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl 2-amino-3-methylbutanoate CC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)N -1.500 136636271;163335272;135398519;135413535;135465579;135483663;137239456;135543634;135544016;135564719;136216617;136352713;136401398;135872731;135872734;135872735;135872736;135920972;25231203;25241456;143112885 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015548 HMDB0259748);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(135413534 135564719 135413535);SUPERNATURAL:(SN0416770);HSDB:(175865-60-8);MESH:(135413535);PUBCHEM:(136636271 163335272 135398519 135413535 135465579 135483663 137239456 135543634 135544016 135564719 136216617 136352713 136401398 135872731 135872734 135872735 135872736 135920972 25231203 25241456 143112885);COCONUT:(CNP0074535);NORMAN:(NS00000462 NS00098808);CHEBI:(63635);DSSTox:(DTXSID00170035 DTXSID40170034 DTXSID60170036 DTXSID8048288 DTXSID9046784);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996782 355.173 358 5.972 731124678684263835 731117665661100002 2959 +1 1 0.166 0.166 -95.473 1.000 1.000 102.389 C22H36O11 [M + H]+ C22H37O11+ XRWDATSBHNHGKZ InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.100 162905391;162905392;11213690;72753512 COCONUT:(CNP0173738);TeroMol:(TKC020992 TKC130331);SUPERNATURAL:(SN0438413);PUBCHEM:(162905391 162905392 11213690 72753512);LOTUS:(Q105340840) 279969794 477.234 358 5.972 731124881290119676 731117665698848742 2960 +1 2 0.039 0.039 -494.244 0.296 0.320 34.983 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.262 358 5.972 731124793297815560 731117665740791786 2961 +1 1 0.089 0.089 -107.592 1.000 0.030 149.600 C22H36O11 [M + H3N + H]+ C22H40NO11+ RZHZQCHPJQPTGH InChI=1S/C22H36O11/c1-10(2)12-5-3-11(4-6-12)8-30-21-20(29)18(27)16(25)14(33-21)9-31-22-19(28)17(26)15(24)13(7-23)32-22/h3,12-29H,1,4-9H2,2H3 (4beta-Isopropenyl-1-cyclohexenyl)methyl 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.600 101222780;102508932;102244317 TeroMol:(TKC084181);PUBCHEM:(101222780 102508932 102244317) 8388610 494.260 358 5.975 731124689081943499 731117665816289266 2963 +1 1 0.068 0.068 -241.527 1.000 0.999 113.160 C22H31NO13 [M + H]+ C22H32NO13+ QIGPDOKBYWXIAC InChI=1S/C22H31NO13/c1-11(24)23-19-21(35-14(4)27)20(34-13(3)26)17(10-33-12(2)25)36-22(19)32-8-7-15(28)5-6-16(29)9-18(30)31/h17,19-22H,5-10H2,1-4H3,(H,23,24)(H,30,31) 8-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dioxooctanoic acid CC(=O)NC1C(C(C(OC1OCCC(=O)CCC(=O)CC(=O)O)COC(=O)C)OC(=O)C)OC(=O)C -1.900 140837392 PUBCHEM:(140837392) 2 518.188 358 5.975 731124702449190395 731117665858232310 2964 +1 1 0.504 0.504 -97.912 1.000 0.996 107.450 C12H18O9 [M + H]+ C12H19O9+ CUMRMKXAXIEPPL InChI=1S/C12H18O9/c13-1-3-5(14)6(15)7(16)11(18-3)21-8-4-2-17-12(19-4)10-9(8)20-10/h3-16H,1-2H2 2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol C1C2C(C3C(O3)C(O1)O2)OC4C(C(C(C(O4)CO)O)O)O -2.700 147292670;88361687;88390925;122532643;122532657;138625154;138625155 PUBCHEM:(147292670 88361687 88390925 122532643 122532657 138625154 138625155) 2 307.103 359 5.976 731124708790978065 731117665895981050 2965 +1 1 0.122 0.122 -126.792 1.000 0.997 49.384 C22H36O11 [M + Na]+ C22H36NaO11+ NWAXPQHXHRBGFT InChI=1S/C22H36O11/c1-4-11(2)6-5-7-12(3)10-30-21-19(29)17(27)20(14(9-24)32-21)33-22-18(28)16(26)15(25)13(8-23)31-22/h4,7,13-29H,1-2,5-6,8-10H2,3H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyl-6-methylideneocta-2,7-dienoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CCCC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.700 91595162;60138466 PUBCHEM:(91595162 60138466) 2 499.216 359 5.976 731124720983819914 731117665933729790 2966 +1 1 0.043 0.043 -262.401 1.000 1.000 62.689 C16H35NO4 [M + H]+ C16H36NO4+ GLTDLIWUHLLNAQ InChI=1S/C16H35NO4/c1-3-5-7-17-8-10-19-12-14-21-16-15-20-13-11-18-9-6-4-2/h17H,3-16H2,1-2H3 N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]butan-1-amine CCCCNCCOCCOCCOCCOCCCC 1.700 104567331 PUBCHEM:(104567331) 2 306.263 359 5.977 731124793956321300 731117665975672834 2967 +1 1 0.080 0.080 -115.294 1.000 0.025 138.161 C22H36O11 [M - H4O2 + H]+ C22H33O9+ XRWDATSBHNHGKZ InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.100 162905391;162905392;11213690;72753512 COCONUT:(CNP0173738);TeroMol:(TKC020992 TKC130331);SUPERNATURAL:(SN0438413);PUBCHEM:(162905391 162905392 11213690 72753512);LOTUS:(Q105340840) 279969794 441.212 359 5.978 731124763832829842 731117666046976006 2968 +1 1 0.030 0.046 -331.092 1.000 1.000 85.764 C15H19NO5 [M + H]+ C15H20NO5+ HWPWJFUAHCTERA InChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-6-7-20-12-8-10(13(17)18)4-5-11(12)9-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18) 4-[(Tert-butoxy)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid CC(C)(C)OC(=O)N1CCOC2=C(C1)C=CC(=C2)C(=O)O 1.900 132344063 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(132344063) 67108866 294.134 359 5.980 731124715111794238 731117666088919050 2970 +1 1 0.293 0.293 -235.348 0.999 0.982 64.289 C19H31NO7 [M + H]+ C19H32NO7+ OOCJPLJLARRGBE InChI=1S/C19H31NO7/c1-3-5-11-8-12(4-2)13(9-11)18(25)20-6-7-26-19-17(24)16(23)15(22)14(10-21)27-19/h3-5,11-17,19,21-24H,2,6-10H2,1H3,(H,20,25) 2-ethenyl-4-[(E)-prop-1-enyl]-N-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclopentane-1-carboxamide CC=CC1CC(C(C1)C(=O)NCCOC2C(C(C(C(O2)CO)O)O)O)C=C -0.100 59078260 PUBCHEM:(59078260) 2 386.218 359 5.983 731124723508790944 731117666126667790 2971 +1 1 0.068 0.093 -283.181 1.000 1.000 60.918 C19H32N2O [M + H]+ C19H33N2O+ QADZTUOBCCXBOB InChI=1S/C19H32N2O/c1-14(2)13-16-7-9-17(10-8-16)19(15(3)4,18(20)22)11-12-21(5)6/h7-10,14-15H,11-13H2,1-6H3,(H2,20,22) 4-(Dimethylamino)-2-(p-isobutylphenyl)-2-isopropylbutyramide CC(C)CC1=CC=C(C=C1)C(CCN(C)C)(C(C)C)C(=O)N 3.900 26899 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(26899);DSSTox:(DTXSID80933221) 137506062338 305.259 359 5.984 731124715665442377 731117666168610834 2972 +1 1 0.541 0.541 -146.782 1.000 0.795 53.182 C16H15NO3 [M + H]+ C16H16NO3+ TXEPIWDWJWVHPA InChI=1S/C16H15NO3/c1-11(18)12-7-9-13(10-8-12)17-16(19)14-5-3-4-6-15(14)20-2/h3-10H,1-2H3,(H,17,19) N-(4-acetylphenyl)-2-methoxybenzamide CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OC 2.724 721317 SUPERNATURAL:(SN0362483);PUBCHEM:(721317);DSSTox:(DTXSID901285705) 137440002050 270.113 359 5.985 731124834288748743 731117666206359574 2973 +1 1 0.068 0.068 -398.635 1.000 0.992 56.783 C15H17NO5 [M - H2O + H]+ C15H16NO4+ NEKIMNUEGJPOGQ InChI=1S/C15H17NO5/c1-11(17)21-13(15(20)16-10-9-14(18)19)8-7-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,16,20)(H,18,19) 3-(2'-Acetoxy-4-Phenylbut-3'-Enoylamino)Propionic Acid CC(=O)OC(C=CC1=CC=CC=C1)C(=O)NCCC(=O)O 1.300 162958470;76415897;56833478 COCONUT:(CNP0229451);SUPERNATURAL:(SN0243201);PUBCHEM:(162958470 76415897 56833478);LOTUS:(Q105178000 Q105177999) 271581186 274.108 359 5.985 731124717187974735 731117666244108314 2974 +1 1 0.298 0.298 -277.051 1.000 1.000 41.396 C17H24N2O5 [M + H]+ C17H25N2O5+ KUWOXJPTAXMADL InChI=1S/C17H24N2O5/c1-17(2,3)19-15(22)13(9-10-14(20)21)18-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,23)(H,19,22)(H,20,21) (4S)-5-(tert-butylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid CC(C)(C)NC(=O)C(CCC(=O)O)NC(=O)OCC1=CC=CC=C1 1.700 162348847 PUBCHEM:(162348847) 2 337.176 359 5.985 731124719809414757 731117666319605794 2976 +1 1 0.292 0.292 -251.231 1.000 1.000 30.063 C15H17NO5 [M + Na]+ C15H17NNaO5+ NEKIMNUEGJPOGQ InChI=1S/C15H17NO5/c1-11(17)21-13(15(20)16-10-9-14(18)19)8-7-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,16,20)(H,18,19) 3-(2'-Acetoxy-4-Phenylbut-3'-Enoylamino)Propionic Acid CC(=O)OC(C=CC1=CC=CC=C1)C(=O)NCCC(=O)O 1.300 162958470;76415897;56833478 COCONUT:(CNP0229451);SUPERNATURAL:(SN0243201);PUBCHEM:(162958470 76415897 56833478);LOTUS:(Q105178000 Q105177999) 271581186 314.100 359 5.985 731124730496501462 731117666281857054 2975 +1 1 0.088 0.088 -249.209 1.000 1.000 127.313 C15H27NO9 [M + H]+ C15H28NO9+ ZWJNARURCMXMTQ InChI=1S/C15H27NO9/c1-6-8(19)4-9(20)14(23-6)25-13-11(16-7(2)18)15(22-3)24-10(5-17)12(13)21/h6,8-15,17,19-21H,4-5H2,1-3H3,(H,16,18) beta-D-Tyvp-(1->3)-beta-D-GalpNAc-OMe CC1C(CC(C(O1)OC2C(C(OC(C2O)CO)OC)NC(=O)C)O)O -2.200 101206143;72715803 CHEBI:(77100);PUBCHEM:(101206143 72715803) 34 366.176 359 5.985 731124732987918060 731117666357354534 2977 +1 1 0.034 0.034 -243.313 1.000 1.000 150.600 C17H25NO9 [M + H]+ C17H26NO9+ PWOPEQSKSIYNQW InChI=1S/C17H25NO9/c1-8(2)24-16-14(18-9(3)19)17(26-12(6)22)27-13(7-23-10(4)20)15(16)25-11(5)21/h13-17H,1,7H2,2-6H3,(H,18,19) [(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-prop-1-en-2-yloxyoxan-2-yl]methyl acetate CC(=C)OC1C(C(OC(C1OC(=O)C)COC(=O)C)OC(=O)C)NC(=O)C -0.110 132043440 PUBCHEM:(132043440) 2 388.161 359 5.987 731124745184954162 731117666437046318 2979 +1 1 0.029 0.029 -417.253 1.000 1.000 43.578 C16H24N2O4 [M + H]+ C16H25N2O4+ SQKZQMJLTVCJCU InChI=1S/C16H24N2O4/c1-10(2)8-12(9-19)17-16(21)14(11(3)4)18-15(20)13-6-5-7-22-13/h5-7,9-12,14H,8H2,1-4H3,(H,17,21)(H,18,20) (2S)-2-(furan-2-ylformamido)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanamide CC(C)CC(C=O)NC(=O)C(C(C)C)NC(=O)C1=CC=CO1 2.600 25093405 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(25093405);PUBMED:(null) 16777282 309.182 359 5.987 731124795810203685 731117666474795058 2980 +1 3 0.031 0.031 -370.094 0.017 0.079 13.249 C24H31N5O3 [M + H]+ C24H32N5O3+ RTWMMEUEFPUAJQ InChI=1S/C24H31N5O3/c1-23(2,3)28-22-24(27-19-6-5-13-25-21(19)26-22)11-14-29(15-12-24)20(30)16-32-18-9-7-17(31-4)8-10-18/h5-10,13,27H,11-12,14-16H2,1-4H3,(H,25,26,28) 1-(3-Tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenoxy)ethanone CC(C)(C)N=C1C2(CCN(CC2)C(=O)COC3=CC=C(C=C3)OC)NC4=C(N1)N=CC=C4 2.700 136260875 SUPERNATURAL:(SN0335193);PUBCHEM:(136260875) 1048578 438.250 359 5.987 731124726419637945 731117666512543798 2981 +1 1 0.134 0.134 -137.249 1.000 0.512 114.998 C16H10N2O4 [M + H]+ C16H11N2O4+ IZTPKDQNFYJDAP InChI=1S/C16H10N2O4/c19-7-17-9-1-3-11-13(5-9)16(22)14-6-10(18-8-20)2-4-12(14)15(11)21/h1-8H,(H,17,19)(H,18,20) N-(7-formamido-9,10-dioxoanthracen-2-yl)formamide C1=CC2=C(C=C1NC=O)C(=O)C3=C(C2=O)C=CC(=C3)NC=O 1.200 44820624 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44820624) 16777218 295.072 359 5.987 731124734753720055 731117666554486842 2982 +1 1 0.804 0.804 -81.165 1.000 0.991 157.592 C21H28O7 [M - H2O + H]+ C21H27O6+ AMVHSCBIZLVSPF InChI=1S/C21H28O7/c1-26-18-8-13(4-5-17(18)24)6-15(11-22)16(12-23)7-14-9-19(27-2)21(25)20(10-14)28-3/h4-5,8-10,15-16,22-25H,6-7,11-12H2,1-3H3 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO 2.500 5319490;162909211;162909212 COCONUT:(CNP0177892);SUPERNATURAL:(SN0009804);PUBCHEM:(5319490 162909211 162909212) 3145730 375.181 359 5.987 731124743473678119 731117666592235582 2983 +1 1 0.137 0.137 -239.805 1.000 0.967 93.685 C20H31NO10 [M + H]+ C20H32NO10+ IABQCOMXXQMVKS InChI=1S/C20H31NO10/c1-6-13(23)27-10-12-18(29-14(24)7-2)19(30-15(25)8-3)17(21-11(5)22)20(28-12)31-16(26)9-4/h12,17-20H,6-10H2,1-5H3,(H,21,22) [(3S,5R,6S)-5-acetamido-3,4,6-tri(propanoyloxy)oxan-2-yl]methyl propanoate CCC(=O)OCC1C(C(C(C(O1)OC(=O)CC)NC(=O)C)OC(=O)CC)OC(=O)CC 1.136 15947889;154121577;59360997;91548380;70878595;121285172 PUBCHEM:(15947889 154121577 59360997 91548380 70878595 121285172) 2 446.203 359 5.990 731124725559805611 731117666629984322 2984 +1 1 0.024 0.024 -730.046 1.000 0.999 51.262 C26H34N4O10S [M + H]+ C26H35N4O10S+ QZVREUUCWLULJM InChI=1S/C26H34N4O10S/c31-22(32)11-28(12-23(33)34)19(9-17-5-7-18(8-6-17)27-16-41)10-29(13-24(35)36)20-3-1-2-4-21(20)30(14-25(37)38)15-26(39)40/h5-8,19-21H,1-4,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40) Chx-A dtpa C1CCC(C(C1)N(CC(CC2=CC=C(C=C2)N=C=S)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O -3.800 134554314;101622085;162704081;15045031;15045032;15045033;59227296;164445 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0250219);BloodExposome:(164445 59227296);MESH:(164445 59227296);PUBCHEM:(134554314 101622085 162704081 15045031 15045032 15045033 59227296 164445);DSSTox:(DTXSID80931449);PUBMED:(null) 137459925070 595.208 360 5.993 731124747860920125 731117666667733062 2985 +1 1 0.439 0.439 -246.361 1.000 1.000 79.916 C14H17NO4 [M + H]+ C14H18NO4+ YUCVTWAGTNBIIP InChI=1S/C14H17NO4/c1-18-11-6-5-10(9-16)12(13(11)19-2)14(17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3 Veratraldehyde, 2-(1-pyrrolidinylcarbonyl)- COC1=C(C(=C(C=C1)C=O)C(=O)N2CCCC2)OC 1.300 3050680 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3050680);DSSTox:(DTXSID50217065) 137506062338 264.123 360 5.999 731124732945975009 731117666709676106 2986 +1 1 -Infinity -Infinity -531.591 1.000 1.000 87.795 C30H47N5O15 [M + K]+ C30H47KN5O15+ IKGLGFVXLKKDMZ InChI=1S/C30H47N5O15/c31-8-16-20(39)22(41)23(42)30(47-16)49-25-13(32)7-14(26(24(25)43)50-29-21(40)18(33)19(38)17(10-36)48-29)35-27(44)15(37)5-6-34-9-11-1-3-12(4-2-11)28(45)46/h1-4,9,13-26,29-30,36-43H,5-8,10,31-33H2,(H,35,44)(H,45,46) 4-[[(3S)-4-[[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]iminomethyl]benzoic acid C1C(C(C(C(C1NC(=O)C(CCN=CC2=CC=C(C=C2)C(=O)O)O)OC3C(C(C(C(O3)CO)O)N)O)O)OC4C(C(C(C(O4)CN)O)O)O)N -8.400 73505446 PUBCHEM:(73505446) 2 756.272 360 6.000 731124785861314527 731117666747424846 2987 +1 1 0.381 0.381 -201.918 1.000 1.000 79.766 C15H17NO4 [M + H]+ C15H18NO4+ YZEYXUODTOBXBK InChI=1S/C15H17NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9H,5-8,10-11H2 1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-butene-3-one C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3 1.477 6434905;47967 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434905 47967) 67108866 276.124 360 6.001 731124791452321788 731117666785173586 2988 +1 1 0.118 0.118 -198.379 1.000 1.000 186.729 C14H15NO4 [M + H]+ C14H16NO4+ YGGASQPEKIGCKJ InChI=1S/C14H15NO4/c16-14(15-5-7-17-8-6-15)4-2-11-1-3-12-13(9-11)19-10-18-12/h1-4,9H,5-8,10H2 Sid17403365 C1COCCN1C(=O)C=CC2=CC3=C(C=C2)OCO3 1.378 682144;682145;1628323 COCONUT:(CNP0117006);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0449573);PUBCHEM:(682144 682145 1628323);LOTUS:(Q105348074);PUBMED:(null) 338690114 262.108 360 6.003 731130429519691142 731117666822922326 2989 +1 4 0.004 0.004 -125.094 0.019 0.020 1.942 C7H15N7O2S [M + Na]+ C7H15N7NaO2S+ GUAMHODKVLZISK InChI=1S/C7H15N7O2S/c1-14(2)7-12-5(8)11-6(13-7)10-3-4-17(9,15)16/h3-4H2,1-2H3,(H2,9,15,16)(H3,8,10,11,12,13) 2-[[4-Amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonamide CN(C)C1=NC(=NC(=N1)NCCS(=O)(=O)N)N -0.300 80787610 PUBCHEM:(80787610) 2 284.090 360 6.003 731130430736039316 731117666860671066 2990 +1 1 0.115 0.115 -194.860 1.000 1.000 59.462 C14H17NO4 [M + Na]+ C14H17NNaO4+ LMCWQKJVKGCPBH InChI=1S/C14H17NO4/c1-17-8-2-7-15-14(16)6-4-11-3-5-12-13(9-11)19-10-18-12/h3-6,9H,2,7-8,10H2,1H3,(H,15,16) (E)-3-(benzo[d][1,3]dioxol-5-yl)-N-(3-methoxypropyl)acrylamide COCCCNC(=O)C=CC1=CC2=C(C=C1)OCO2 1.859 4399568;1581529 PUBCHEM:(4399568 1581529) 2 286.106 360 6.007 731124735231870722 731117666940362850 2992 +1 1 0.058 0.058 -312.480 1.000 0.999 62.705 C14H17NO4 [M - H2O + H]+ C14H16NO3+ DEHMZYGMZLWARX InChI=1S/C14H17NO4/c16-13(17)11-6-7-12(8-11)15-14(18)19-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,18)(H,16,17) N-Cbz-3-aminocyclopentanecarboxylic Acid C1CC(CC1C(=O)O)NC(=O)OCC2=CC=CC=C2 1.900 66032716;15817150;95757127;97030832;66545224 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(66032716 15817150 95757127 97030832 66545224);DSSTox:(DTXSID701172550) 137506062338 246.113 360 6.008 731124735449974541 731117666978111590 2993 +1 1 0.510 0.913 -102.866 1.000 1.000 81.549 C18H19NO5 [M + H]+ C18H20NO5+ ZRLYUFOWFPPSTD InChI=1S/C18H19NO5/c1-24-17-11-12(3-6-15(17)21)4-7-18(23)19-9-8-13-2-5-14(20)16(22)10-13/h2-7,10-11,20-22H,8-9H2,1H3,(H,19,23) Tuberosine B COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC(=C(C=C2)O)O)O 2.451 67209750;16119330;16119464 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0213917);SUPERNATURAL:(SN0478348);MESH:(16119330);PUBCHEM:(67209750 16119330 16119464);DSSTox:(DTXSID70162023);LOTUS:(Q105382081 Q27284860);PUBMED:(null);KNAPSACK:(ZRLYUFOWFPPSTD-UHFFFAOYSA-N) 137727311958 330.134 361 6.009 731124735999428369 731117667020054634 2994 +1 1 0.016 0.016 -659.420 1.000 0.994 81.091 C24H35N5O10 [M + Na]+ C24H35N5NaO10+ YKFLNSYWPDARTR InChI=1S/C24H35N5O10/c30-21(31)14-25-5-6-26(15-22(32)33)8-10-28(17-24(36)37)13-19(12-27(9-7-25)16-23(34)35)11-18-1-3-20(4-2-18)29(38)39/h1-4,19H,5-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37) 12-(4-Nitrobenzyl)-1,4,7,10-tetraazacyclotridecane-1,4,7,10-tetraacetic acid C1CN(CCN(CC(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O -8.500 131043 MESH:(131043);PUBCHEM:(131043);DSSTox:(DTXSID90156005);PUBMED:(null) 137438953542 576.230 361 6.010 731124822934767770 731117667057803374 2995 +1 1 0.164 0.164 -387.413 0.516 0.564 54.116 C14H18N4O4 [M + Na]+ C14H18N4NaO4+ FYJKTYLNKCUCLP InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) 2,4-diamino-5-[[3,4,5-tri((113C)methoxy)phenyl]methyl]-1H-pyrimidin-6-one COC1=CC(=CC(=C1OC)OC)CC2=C(N=C(NC2=O)N)N 0.100 136242396;136242397;135956782 NORMAN:(NS00002045);CHEBI:(58969);PUBCHEM:(136242396 136242397 135956782) 262178 329.122 361 6.012 731124741846288156 731117667095552114 2996 +1 1 0.108 0.108 -247.633 1.000 0.956 16.889 C18H17NO5 [M + Na]+ C18H17NNaO5+ KPRNAGMFHZZQLJ InChI=1S/C18H17NO5/c1-23-14-7-3-12(4-8-14)11-16(18(21)22)19-17(20)13-5-9-15(24-2)10-6-13/h3-11H,1-2H3,(H,19,20)(H,21,22) 2-[(4-Methoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid COC1=CC=C(C=C1)C=C(C(=O)O)NC(=O)C2=CC=C(C=C2)OC 2.900 40473492;72154317 SUPERNATURAL:(SN0192051);PUBCHEM:(40473492 72154317) 1048578 350.100 361 6.012 731130435140058589 731117667133300854 2997 +1 1 0.056 0.056 -514.591 1.000 0.991 43.849 C25H32N4O9S [M + H]+ C25H33N4O9S+ PARUKYQAUVQKHU InChI=1S/C25H32N4O9S/c1-11-19(18(12(2)31)25(37)38-10-14(26)9-30)29-20(24(35)36)21(11)39-16-7-17(27-8-16)22(32)28-15-5-3-4-13(6-15)23(33)34/h3-6,9,11-12,14,16-19,21,27,31H,7-8,10,26H2,1-2H3,(H,28,32)(H,33,34)(H,35,36) (2~{S},3~{R})-2-[(2~{S},3~{R})-1-[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid CC1C(C(=NC1C(C(C)O)C(=O)OCC(C=O)N)C(=O)O)SC2CC(NC2)C(=O)NC3=CC=CC(=C3)C(=O)O -5.200 155804466 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(155804466) 16777218 565.197 361 6.012 731124796137359408 731117667175243898 2998 +1 1 0.100 0.100 -211.868 1.000 1.000 126.399 C15H17NO5 [M + H]+ C15H18NO5+ DUDOEFJFNWKRSD InChI=1S/C15H17NO5/c1-8(2)7-16-9-6-10(19-3)13(20-4)14(21-5)11(9)12(17)15(16)18/h6H,1,7H2,2-5H3 4,5,6-Trimethoxy-1-(2-methylprop-2-enyl)indole-2,3-dione CC(=C)CN1C2=CC(=C(C(=C2C(=O)C1=O)OC)OC)OC 2.100 84411892 PUBCHEM:(84411892) 2 292.119 361 6.013 731124752944416600 731117667212992638 2999 +1 1 0.679 0.679 -116.132 1.000 0.834 53.883 C18H17NO5 [M + H]+ C18H18NO5+ UMLXSCZCCWCILS InChI=1S/C18H17NO5/c1-24-15-11-12(7-9-14(15)20)8-10-16(21)19-17(18(22)23)13-5-3-2-4-6-13/h2-11,17,20H,1H3,(H,19,21)(H,22,23) 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]-2-phenylacetic acid COC1=C(C=CC(=C1)C=CC(=O)NC(C2=CC=CC=C2)C(=O)O)O 2.285 7097604;7097605;40916504;71963908;71965172;44666939 COCONUT:(CNP0334128);SUPERNATURAL:(SN0374327);PUBCHEM:(7097604 7097605 40916504 71963908 71965172 44666939) 3145730 328.119 361 6.013 731124754303371107 731117667250741378 3000 +1 1 0.030 0.030 -614.849 0.990 0.983 20.076 C25H38N2O5 [M + H]+ C25H39N2O5+ GNYLAZUBAAMDOG InChI=1S/C25H38N2O5/c1-24(2,3)20-15-14-19(23(30)26-16-8-12-21(26)25(31,32)17-28)27(20)22(29)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,19-21,28,31-32H,7-8,11-17H2,1-3H3 1-[(2R,5S)-2-tert-butyl-5-[(2S)-2-(1,1,2-trihydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one CC(C)(C)C1CCC(N1C(=O)CCCC2=CC=CC=C2)C(=O)N3CCCC3C(CO)(O)O 2.300 56962317 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(56962317) 16777218 447.285 361 6.014 731124796506458171 731117667288490118 3001 +1 1 0.062 0.062 -411.539 0.999 0.996 51.687 C30H30N4O5 [M + H]+ C30H31N4O5+ RPWMNCDNXZFZIK InChI=1S/C30H30N4O5/c1-18(2)17-33-28(36)21-9-13-24(26(16-21)30(38)39)23-12-6-19(5-3-4-14-35)15-25(23)29(37)34-22-10-7-20(8-11-22)27(31)32/h6-13,15-16,18,35H,4,14,17H2,1-2H3,(H3,31,32)(H,33,36)(H,34,37)(H,38,39) Substituted biphenyl derivative, 36q CC(C)CNC(=O)C1=CC(=C(C=C1)C2=C(C=C(C=C2)C#CCCO)C(=O)NC3=CC=C(C=C3)C(=N)N)C(=O)O 3.500 22336148 PUBCHEMANNOTATIONBIO;PUBCHEM:(22336148);PUBMED 16777282 527.229 361 6.014 731124824981588133 731117667368181902 3003 +1 1 0.260 0.260 -191.927 1.000 1.000 71.286 C14H17NO5S [M + H]+ C14H18NO5S+ GNJJGWWCQOQWCZ InChI=1S/C14H17NO5S/c1-19-13-7-6-12(21(17,18)15-11-4-5-11)9-10(13)3-8-14(16)20-2/h3,6-9,11,15H,4-5H2,1-2H3 methyl 3-[5-(cyclopropylsulfamoyl)-2-methoxyphenyl]prop-2-enoate COC1=C(C=C(C=C1)S(=O)(=O)NC2CC2)C=CC(=O)OC 1.700 71948410;24208319 COCONUT:(CNP0094255);SUPERNATURAL:(SN0110344);PUBCHEM:(71948410 24208319) 3145730 312.091 361 6.015 731124765007234988 731117667481428122 3006 +1 1 0.068 0.068 -186.639 1.000 0.982 48.732 C15H14N2O2 [M + H]+ C15H15N2O2+ QPHPEPMDRYADGQ InChI=1S/C15H14N2O2/c1-17(15(19)13-10-6-3-7-11-13)16-14(18)12-8-4-2-5-9-12/h2-11H,1H3,(H,16,18) 1,2-Dibenzoyl-1-methylhydrazine CN(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2 2.615 314938 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(314938);DSSTox:(DTXSID40311021);PUBMED:(null) 137506062402 255.113 361 6.015 731124765602826167 731117667405930642 3004 +1 1 0.073 0.069 -201.890 1.000 1.000 54.912 C14H17NO5S [M + Na]+ C14H17NNaO5S+ JBTJQSDVNOAUCC InChI=1S/C14H17NO5S/c1-9-3-4-10(14(17)18)7-12(9)21(19,20)8-13(16)15(2)11-5-6-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,18) 3-[2-[Cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-4-methylbenzoic acid CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)CC(=O)N(C)C2CC2 1.100 61489073 PUBCHEM:(61489073) 2 334.073 361 6.015 731124795550156826 731117667519176862 3007 +1 1 0.152 0.152 -97.289 1.000 1.000 66.662 C11H8O4 [M + H]+ C11H9O4+ ILFXSWVYDSZVBC InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 6-methoxy-4-oxo-4H-chromene-3-carbaldehyde COC1=CC2=C(C=C1)OC=C(C2=O)C=O 1.200 688879 COCONUT:(CNP0193117);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0148595);PUBCHEM:(688879);DSSTox:(DTXSID30350989);PUBMED:(null) 137509208130 205.050 361 6.015 731124800608487493 731117667443679382 3005 +1 1 0.352 0.352 -369.654 1.000 1.000 119.886 C29H31NO7 [M + H]+ C29H32NO7+ PYOFNGXHJPGGIN InChI=1S/C29H31NO7/c1-6-36-25-15-20-16-27(31)30(21-11-8-18(9-12-21)29(32)35-5)28(22(20)17-26(25)37-7-2)19-10-13-23(33-3)24(14-19)34-4/h8-15,17,28H,6-7,16H2,1-5H3 methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)OC)C4=CC(=C(C=C4)OC)OC)OCC 4.600 1753063;1753064;3710965 COCONUT:(CNP0377305);SUPERNATURAL:(SN0298611);PUBCHEM:(1753063 1753064 3710965) 3145730 506.218 361 6.016 731124839409993960 731117667556925602 3008 +1 1 0.505 0.505 -195.177 0.999 0.991 60.676 C23H21N3O5 [M + H]+ C23H22N3O5+ SZJTUBRODALIQW InChI=1S/C23H21N3O5/c1-2-29-23-17(7-5-11-24-23)22(28)26-18-8-4-3-6-16(18)21(27)25-13-15-9-10-19-20(12-15)31-14-30-19/h3-12H,2,13-14H2,1H3,(H,25,27)(H,26,28) N-[2-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]phenyl]-2-ethoxy-3-pyridinecarboxamide CCOC1=C(C=CC=N1)C(=O)NC2=CC=CC=C2C(=O)NCC3=CC4=C(C=C3)OCO4 3.500 2577001 CHEBI:(121542);PUBCHEM:(2577001);PUBMED 98 420.156 361 6.016 731124802768554064 731117667598868646 3009 +1 1 0.237 0.237 -154.730 1.000 1.000 128.489 C19H18O4 [M + H]+ C19H19O4+ GCOPERJEGNDWNY InChI=1S/C19H18O4/c1-21-16-8-10-17(11-9-16)23-13-5-3-4-6-15-7-12-19(22-2)18(20)14-15/h3,5,7-12,14,20H,13H2,1-2H3 2-methoxy-5-[5-(4-methoxyphenoxy)pent-3-en-1-yn-1-yl]phenol COC1=CC=C(C=C1)OCC=CC#CC2=CC(=C(C=C2)OC)O 4.000 11243832;71374502 COCONUT:(CNP0215095);SUPERNATURAL:(SN0102014);PUBCHEM:(11243832 71374502);DSSTox:(DTXSID70797278);LOTUS:(Q105006372 Q82768416) 137710534658 311.129 361 6.017 731124778005383107 731117667657588906 3010 +1 1 0.158 0.158 -177.820 1.000 1.000 219.942 C20H27NO3 [M + H]+ C20H28NO3+ PXDVGFGXPVCNAB InChI=1S/C20H27NO3/c1-5-15-12-20(24-4)16(13-19(15)23-3)10-11-21-14-17-8-6-7-9-18(17)22-2/h6-9,12-13,21H,5,10-11,14H2,1-4H3 2-(2,5-Dimethoxy-4-ethylphenyl)-N-(2-methoxybenzyl)ethanamine CCC1=CC(=C(C=C1OC)CCNCC2=CC=CC=C2OC)OC 4.000 118796522 NORMAN:(NS00017235);BloodExposome:(118796522);PUBCHEM:(118796522);DSSTox:(DTXSID901014188) 137443409922 330.207 361 6.018 731124780190615513 731117667699531950 3011 +1 1 0.201 0.201 -204.978 1.000 1.000 197.730 C18H14N2O5 [M + H]+ C18H15N2O5+ HFUQJPPUIVSWAP InChI=1S/C18H14N2O5/c1-2-24-18(21)15-11-12(19-16-6-4-3-5-14(15)16)7-8-13-9-10-17(25-13)20(22)23/h3-11H,2H2,1H3 Ethyl 2-[2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate CCOC(=O)C1=CC(=NC2=CC=CC=C21)C=CC3=CC=C(O3)[N+](=O)[O-] 4.000 5378386;202607 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5378386 202607) 67108866 339.098 361 6.024 731124803443837019 731117667766640818 3012 +1 1 0.082 0.082 -466.463 0.989 0.978 130.523 C29H37NO14 [M + H]+ C29H38NO14+ LWBXTSVVEMTNAM InChI=1S/C29H37NO14/c1-2-19-26(44-27-23(34)29(39,40)22(33)21(14-32)43-27)41-15-20(25(37)42-18-5-3-4-6-18)28(19,38)8-7-16-11-17(24(35)36)13-30(12-16)9-10-31/h2,7-8,11-13,15,18-19,21-23,26-27,31-34,38-40H,1,3-6,9-10,14H2/p+1 C=CC1C(OC=C(C1(C=CC2=CC(=C[N+](=C2)CCO)C(=O)O)O)C(=O)OC3CCCC3)OC4C(C(C(C(O4)CO)O)(O)O)O -0.614 TeroMol:(TKC159673) 8388608 624.230 361 6.024 731124840370489587 731117667812778166 3013 +1 1 0.721 0.749 -46.574 1.000 0.997 80.251 C37H38O18 [M + H]+ C37H39O18+ VJSPPRJRRDZQLT InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3 Isovitexin 2''-O-(6'''-Feruloyl)Glucoside COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O 0.300 74977470;162890571;100952217;72193678;131752281;44257728 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0157493);HMDB:(HMDB0038042);CHEBI:(75554 173166 181767);LIPIDMAPS:(LMPK12110272);SUPERNATURAL:(SN0392150);FooDB:(FDB017252);PUBCHEM:(74977470 162890571 100952217 72193678 131752281 44257728);DSSTox:(DTXSID101099413);LOTUS:(Q105287494);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(VJSPPRJRRDZQLT-UHFFFAOYSA-N) 140445220922 771.214 361 6.024 731124917017201301 731117667850526906 3014 +1 1 0.078 0.078 -182.120 1.000 0.999 62.263 C23H19N3O5 [M + H]+ C23H20N3O5+ MESBYVFBIVDRPW InChI=1S/C23H19N3O5/c1-2-21(28)25-15-9-12-19(27)18(13-15)23(30)26-14-7-10-16(11-8-14)31-20-6-4-3-5-17(20)22(24)29/h2-13,27H,1H2,(H2,24,29)(H,25,28)(H,26,30) N-[4-(2-carbamoylphenoxy)phenyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide C=CC(=O)NC1=CC(=C(C=C1)O)C(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3C(=O)N 3.100 154856752 PUBCHEM:(154856752) 2 418.141 362 6.026 731124856220764491 731117667896664254 3015 +1 1 0.101 0.101 -129.838 1.000 1.000 149.381 C11H10O4 [M + H]+ C11H11O4+ IQMBSQBMNIILBR InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal COC1=CC(=CC2=C1OCO2)C=CC=O 1.600 5319472;53930048 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0305244);HMDB:(HMDB0035303);CHEBI:(174027);SUPERNATURAL:(SN0152548);FooDB:(FDB013971);PUBCHEM:(5319472 53930048);DSSTox:(DTXSID001228770);LOTUS:(Q76303555 Q105117989 Q105117986);PUBCHEMANNOTATIONDRUG:(null) 138297737258 207.066 362 6.026 731124845424625918 731117667934412994 3016 +1 1 0.288 0.288 -184.378 0.950 0.917 47.581 C16H20N2O [M + H]+ C16H21N2O+ MJJFFKAQFPGNNF InChI=1S/C16H20N2O/c17-10-4-5-11-18-12-8-16(14-19,9-13-18)15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-9,11-13H2 1-Piperidinebutyronitrile, 4-formyl-4-phenyl- C1CN(CCC1(C=O)C2=CC=CC=C2)CCCC#N 1.800 21149863 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(21149863);DSSTox:(DTXSID50241628) 137506062338 257.165 362 6.026 731124846833912073 731117667976356038 3017 +1 1 0.160 0.160 -484.428 0.971 0.736 104.067 C35H46N2O9 [M + K]+ C35H46KN2O9+ LMFJLKUKHZAMEM InChI=1S/C35H46N2O9/c1-31(2)26-25(39)27(40)33(4)22(34(26)17-43-24(38)15-23(34)45-31)11-13-32(3)28(44-30(41)29-35(32,33)46-29)20-12-14-42-21(20)10-8-6-5-7-9-19-16-36-18-37-19/h12,18,21-23,26-29,40H,5-11,13-17H2,1-4H3 CC1(C2C(=O)C(C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=CCOC7CCCCCCC8=NC=NC8)C)C)O)C 1.800 163145676;163145677;163145678;163145679 COCONUT:(CNP0455172);PUBCHEM:(163145676 163145677 163145678 163145679) 2097154 677.283 362 6.028 731124863984421240 731117668018299082 3018 +1 1 0.057 0.057 -345.577 1.000 1.000 68.934 C17H23NO6 [M + H]+ C17H24NO6+ VEPJDXJBPAPOJL InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3 Ethyl 3-(((benzyloxy)carbonyl)-(2-ethoxy-2-oxoethyl)amino)propanoate CCOC(=O)CCN(CC(=O)OCC)C(=O)OCC1=CC=CC=C1 2.100 54758795 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(54758795);DSSTox:(DTXSID80716536) 137506062338 338.160 362 6.030 731124831327570097 731117668056047822 3019 +1 1 0.215 0.215 -257.372 0.999 0.985 116.313 C21H24N2O4 [M + H]+ C21H25N2O4+ GSCJCQICYDNKFZ InChI=1S/C21H24N2O4/c1-24-13-5-6-16-15(11-13)14-7-8-22-19(20(14)23-16)12-9-17(25-2)21(27-4)18(10-12)26-3/h5-6,9-11,19,22-23H,7-8H2,1-4H3 6-methoxy-1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole COC1=CC2=C(C=C1)NC3=C2CCNC3C4=CC(=C(C(=C4)OC)OC)OC 3.100 6974482;6974483;3752593;1212738;1212739 COCONUT:(CNP0367215);SUPERNATURAL:(SN0113870);PUBCHEM:(6974482 6974483 3752593 1212738 1212739) 3145730 369.182 362 6.031 731124847370782996 731117668093796562 3020 +1 1 0.143 0.143 -256.588 1.000 1.000 78.977 C19H21NO6 [M + H]+ C19H22NO6+ UTMBJMONAMBFJU InChI=1S/C19H21NO6/c1-25-17-9-12(3-6-14(17)21)4-8-19(24)20-11-16(23)13-5-7-15(22)18(10-13)26-2/h3-10,16,21-23H,11H2,1-2H3,(H,20,24) N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide COC1=C(C=CC(=C1)C=CC(=O)NCC(C2=CC(=C(C=C2)O)OC)O)O 1.923 163185762;102169551;162863275;162863276;162863277;45359762 COCONUT:(CNP0126595);SUPERNATURAL:(SN0379686);PUBCHEM:(163185762 102169551 162863275 162863276 162863277 45359762);LOTUS:(Q105278869) 271581186 360.144 362 6.031 731124805310302317 731117668135739606 3021 +1 1 0.285 0.285 -93.158 0.589 0.467 69.198 C27H30O14 [M + Na]+ C27H30NaO14+ HFRLBDIWPZBNMK InChI=1S/C27H30O14/c1-9-19(31)22(34)25(37)27(38-9)41-15-7-14-17(12(30)6-13(39-14)10-2-4-11(29)5-3-10)21(33)18(15)26-24(36)23(35)20(32)16(8-28)40-26/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3 Isovitexin 7-O-Rhamnoside CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O -1.100 101422470;74977480;162911672;162911673;162911674;44257747 COCONUT:(CNP0180536);LIPIDMAPS:(LMPK12110291);SUPERNATURAL:(SN0124337);PUBCHEM:(101422470 74977480 162911672 162911673 162911674 44257747);LOTUS:(Q115950656 Q105027480);KNAPSACK:(HFRLBDIWPZBNMK-UHFFFAOYSA-N) 2419064850 601.154 362 6.033 731124880350595569 731117668211237086 3023 +1 1 0.432 0.441 -119.369 1.000 1.000 118.568 C28H32O14 [M + H]+ C28H33O14+ AOXGLIJSZLOQNZ InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3 Margaritene CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)CO)O)O)O)O)O -0.600 95224454;95224451;95224452;95224453;124870810;124870811;124870812;163050081;163050082;163050083;163050084;163050085;70698254;45360149;44257875 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0333342);HMDB:(HMDB0037540);CHEBI:(70626 176170);LIPIDMAPS:(LMPK12110436);SUPERNATURAL:(SN0011400);FooDB:(FDB016622);PUBCHEM:(95224454 95224451 95224452 95224453 124870810 124870811 124870812 163050081 163050082 163050083 163050084 163050085 70698254 45360149 44257875);DSSTox:(DTXSID001318266);LOTUS:(Q27138959 Q104916021);GNPS:(CCMSLIB00000847182 CCMSLIB00000847203);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(AOXGLIJSZLOQNZ-UHFFFAOYSA-N) 140445225018 593.187 362 6.033 731125296232616352 731117668173488346 3022 +1 1 -Infinity -Infinity -367.285 1.000 0.945 158.554 C28H49NO16 [M + H]+ C28H50NO16+ GRJBJBCEVZVYDG InChI=1S/C28H49NO16/c1-13-19(34)22(37)24(39)27(42-13)45-25-23(38)21(36)15(11-30)43-28(25)44-16-12-41-26(18(20(16)35)29-14(2)31)40-10-8-6-4-3-5-7-9-17(32)33/h13,15-16,18-28,30,34-39H,3-12H2,1-2H3,(H,29,31)(H,32,33) 9-[4-O-[2-O-(alpha-L-Fucopyranosyl)-beta-D-galactopyranosyl]-2-(acetylamino)-2-deoxy-beta-D-xylopyranosyloxy]nonanoic acid CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)NC(=O)C)OCCCCCCCCC(=O)O)CO)O)O)O)O)O -2.500 102269917 PUBCHEM:(102269917) 2 656.313 362 6.034 731124895294900784 731117668248985826 3024 +1 1 0.339 0.414 -50.865 1.000 1.000 116.678 C22H22O10 [M + H]+ C22H23O10+ ZLFFEHIHCGIVET InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)11-8-31-21-15(17(11)26)12(24)6-13(25)16(21)22-20(29)19(28)18(27)14(7-23)32-22/h2-6,8,14,18-20,22-25,27-29H,7H2,1H3 4'-O-Methylgenistein 8-C-Glucoside COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O 0.500 163106897;155908449;137628600 COCONUT:(CNP0426830);SUPERNATURAL:(SN0473421);PUBCHEM:(163106897 155908449 137628600);KNAPSACK:(ZLFFEHIHCGIVET-UHFFFAOYSA-N) 3145746 447.129 362 6.037 731125300905071052 731117668295123174 3025 +1 1 0.797 0.797 -124.826 1.000 1.000 175.145 C20H41NO4 [M + H]+ C20H42NO4+ XUTGMKCKJJYMGA InChI=1S/C20H41NO4/c1-2-3-4-5-7-10-13-18(23)19(24)14-11-8-6-9-12-15-20(25)21-16-17-22/h18-19,22-24H,2-17H2,1H3,(H,21,25) 9,10-Dihydroxy-N-(2-hydroxyethyl)octadecanamide CCCCCCCCC(C(CCCCCCCC(=O)NCCO)O)O 4.200 18451692 PUBCHEM:(18451692);DSSTox:(DTXSID80593985) 137438953474 360.311 363 6.042 731124804551133286 731117668332871914 3026 +1 1 0.500 0.555 -155.019 1.000 0.970 63.441 C19H19NO3 [M + H]+ C19H20NO3+ XBJZSJZSSWUKLZ InChI=1S/C19H19NO3/c1-20(2)9-8-12-10-17-19(23-11-22-17)18-13(12)6-7-14-15(18)4-3-5-16(14)21/h3-7,10,21H,8-9,11H2,1-2H3 5-[2-(dimethylamino)ethyl]-2H-phenanthro[3,4-d][1,3]dioxol-8-ol CN(C)CCC1=CC2=C(C3=C1C=CC4=C3C=CC=C4O)OCO2 4.200 85625271 COCONUT:(CNP0323772);SUPERNATURAL:(SN0425610);PUBCHEM:(85625271) 3145730 310.144 363 6.046 731124806165940344 731117668379009262 3027 +1 1 0.218 0.218 -193.092 1.000 0.919 138.250 C31H48O16 [M + H]+ C31H49O16+ LPCRSLMVMNEPGT InChI=1S/C31H48O16/c1-9-16(5)28(38)41-13-21-25(43-19(8)33)27(37)31(46-21,14-42-22(34)11-15(3)4)47-30-26(45-29(39)17(6)10-2)24(36)23(35)20(44-30)12-40-18(7)32/h10,15-16,20-21,23-27,30,35-37H,9,11-14H2,1-8H3 2-{[4-(acetyloxy)-3-hydroxy-5-{[(2-methylbutanoyl)oxy]methyl}-2-{[(3-methylbutanoyl)oxy]methyl}oxolan-2-yl]oxy}-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-3-yl 2-methylbut-2-enoate CCC(C)C(=O)OCC1C(C(C(O1)(COC(=O)CC(C)C)OC2C(C(C(C(O2)COC(=O)C)O)O)OC(=O)C(=CC)C)O)OC(=O)C 1.200 75110972;124485168;124485169;45359791;133556411 COCONUT:(CNP0239936);SUPERNATURAL:(SN0211584);PUBCHEM:(75110972 124485168 124485169 45359791 133556411);GNPS:(CCMSLIB00000855746);PUBMED 3149890 677.303 363 6.048 731124814378387588 731117668420952306 3028 +1 1 0.074 0.074 -677.399 0.999 0.998 74.184 C38H36N2O11 [M + H]+ C38H37N2O11+ HAWBCBZGKXODOD InChI=1S/C38H36N2O11/c1-18-34(45)38(47,48)35(46)37(49-18)51-28-17-26-30(32(43)25(28)16-21-9-6-10-22(15-21)36(39)40)31(42)24-13-14-27(50-19(2)41)23(29(24)33(26)44)12-11-20-7-4-3-5-8-20/h3-15,17-18,34-37,43,45-48H,16,39-40H2,1-2H3 6-{[3-(diaminomethyl)phenyl]methyl}-5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-7-[(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy]-9,10-dihydroanthracen-2-yl acetate CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)C(=O)C4=C(C3=O)C=CC(=C4C=CC5=CC=CC=C5)OC(=O)C)O)CC6=CC(=CC=C6)C(N)N)O)(O)O)O 2.600 162825001;162825002;162825003 COCONUT:(CNP0088670);SUPERNATURAL:(SN0120576);PUBCHEM:(162825001 162825002 162825003) 3145730 697.240 363 6.049 731124867096594864 731117668458701046 3029 +1 1 0.098 0.098 -308.796 1.000 1.000 151.097 C28H44O15 [M + H]+ C28H45O15+ RVOKOFXHJVNKDI InChI=1S/C28H44O15/c1-10(29)39-9-19-22(32)23(33)24(34)28(42-19)43-26-13-8-18(27(35)36)40-14-6-12(30)7-15(20(13)14)41-25(26)11-4-16(37-2)21(31)17(5-11)38-3/h11-26,28,30-34H,4-9H2,1-3H3,(H,35,36) 6-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecane-3-carboxylic acid CC(=O)OCC1C(C(C(C(O1)OC2C3CC(OC4C3C(CC(C4)O)OC2C5CC(C(C(C5)OC)O)OC)C(=O)O)O)O)O -2.200 162992719;162992720;162992721;162992722 COCONUT:(CNP0265759);SUPERNATURAL:(SN0252085);PUBCHEM:(162992719 162992720 162992721 162992722) 3145730 621.276 363 6.055 731124921429609142 731117668496449786 3030 +1 3 0.595 0.595 -50.315 0.024 0.029 39.052 C10H11ClN4 [M + H]+ C10H12ClN4+ WCXDHFDTOYPNIE InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 Acetamiprid CC(=NC#N)N(C)CC1=CN=C(C=C1)Cl 1.400 22235012;10513361;10680787;213021;117064438 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247906);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(213021);SUPERNATURAL:(SN0406906);HSDB:(135410-20-7);MESH:(213021);PUBCHEM:(22235012 10513361 10680787 213021 117064438);GNPS:(CCMSLIB00001058688 CCMSLIB00001058898);COCONUT:(CNP0168962);NORMAN:(NS00000453);CHEBI:(39163 39164 39165);KEGG:(C18507);DSSTox:(DTXSID0034300 DTXSID701339974 DTXSID901015148);LOTUS:(Q105302152);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137832436590 223.075 363 6.056 731124838164285663 731117668538392830 3031 +1 1 0.032 0.032 -422.294 0.996 0.987 50.294 C19H26N2O6S [M + H]+ C19H27N2O6S+ MICQOQFCKSYYML InChI=1S/C19H26N2O6S/c1-6-15(22)21(12-16(23)25-7-2)28-20(5)18(24)26-14-10-8-9-13-11-19(3,4)27-17(13)14/h8-10H,6-7,11-12H2,1-5H3 Glycine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-oxopropyl)-, ethyl ester CCC(=O)N(CC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C 3.909 3067962 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3067962);DSSTox:(DTXSID50231842) 137506062338 411.159 364 6.059 731125303820112354 731117668576141570 3032 +1 1 0.462 0.462 -81.734 1.000 1.000 88.196 C27H30O14 [M + H]+ C27H31O14+ BEHBWZADGLBSSB InChI=1S/C27H30O14/c1-37-15-7-16-18(12(30)6-14(39-16)10-2-4-11(29)5-3-10)22(34)19(15)25-26(20(32)13(31)9-38-25)41-27-24(36)23(35)21(33)17(8-28)40-27/h2-7,13,17,20-21,23-29,31-36H,8-9H2,1H3 Isomolludistin 2''-O-Glucoside COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O -1.000 163103490;74977782;44258325 COCONUT:(CNP0423863);LIPIDMAPS:(LMPK12110981);SUPERNATURAL:(SN0023203);PUBCHEM:(163103490 74977782 44258325);LOTUS:(Q110080970);KNAPSACK:(BEHBWZADGLBSSB-UHFFFAOYSA-N) 2419064850 579.172 364 6.059 731124854215887146 731117668618084614 3033 +1 2 0.059 0.059 -145.255 0.142 0.915 81.268 C14H28N6O4 [M + H]+ C14H29N6O4+ FDWPQTGLLXBBMJ InChI=1S/C14H28N6O4/c1-6-7-15-12-16-13(19(8-21-2)9-22-3)18-14(17-12)20(10-23-4)11-24-5/h6-11H2,1-5H3,(H,15,16,17,18) 2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine CCCNC1=NC(=NC(=N1)N(COC)COC)N(COC)COC 1.900 159792083 PUBCHEM:(159792083) 2 345.225 364 6.061 731124920259398315 731117668655833354 3034 +1 1 0.036 0.049 -695.795 1.000 0.996 71.950 C42H58N2O6 [M + H]+ C42H59N2O6+ SWZCZCVNENWMMN InChI=1S/C42H58N2O6/c1-26(2)10-5-11-27(3)12-6-14-31(25-46)38-30-15-8-19-41(50)20-18-32(35(17-9-21-45)42(41,24-30)39(38)49)28(4)36(47)22-29-13-7-16-33-34(29)23-37(48)44-40(33)43/h6-7,10,12-14,16,30,35,38-40,45-46,49-50H,3,5,8-9,11,15,17-25,43H2,1-2,4H3,(H,44,48) 1-amino-5-{3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)tricyclo[8.2.1.0¹,⁶]tridecan-3-ylidene]-2-oxobutyl}-1,2,3,4-tetrahydroisoquinolin-3-one CC(=CCCC(=C)C=CC=C(CO)C1C2CCCC3(CCC(=C(C)C(=O)CC4=C5CC(=O)NC(C5=CC=C4)N)C(C3(C2)C1O)CCCO)O)C 4.600 162904728;162904729 COCONUT:(CNP0173052);TeroMol:(TKC170748);SUPERNATURAL:(SN0357584);PUBCHEM:(162904728 162904729) 11534338 687.437 364 6.064 731124853343471903 731117668743913746 3036 +1 1 0.099 0.310 -166.010 1.000 1.000 213.380 C21H29NO3 [M + H]+ C21H30NO3+ KMZZEEDFQLXSQF InChI=1S/C21H29NO3/c1-15(2)18-13-20(24-4)16(12-21(18)25-5)10-11-22-14-17-8-6-7-9-19(17)23-3/h6-9,12-13,15,22H,10-11,14H2,1-5H3 2-(2,5-Dimethoxy-4-(propan-2-yl)phenyl)-N-(2-methoxybenzyl)ethanamine CC(C)C1=C(C=C(C(=C1)OC)CCNCC2=CC=CC=C2OC)OC 4.300 118796426 NORMAN:(NS00017745);PUBCHEM:(118796426);DSSTox:(DTXSID201337161) 137439215618 344.223 364 6.064 731124863174920557 731117668785856790 3037 +1 1 0.548 0.548 -126.480 1.000 1.000 226.286 C18H20O3 [M + H]+ C18H21O3+ KDXLDHCWXKUFFD InChI=1S/C18H20O3/c1-4-21-16-9-7-14(8-10-16)5-6-15-11-17(19-2)13-18(12-15)20-3/h5-13H,4H2,1-3H3 1-[(E)-2-(4-ethoxyphenyl)ethenyl]-3,5-dimethoxybenzene CCOC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC 4.500 69899106;11300595;11482995 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(69899106 11300595 11482995);PUBMED:(null) 16777282 285.149 364 6.065 731125311533437484 731117668827799834 3038 +1 1 0.118 0.118 -256.097 0.962 0.791 74.300 C17H22N2O2 [M + H]+ C17H23N2O2+ SLIJNDQESCCFNY InChI=1S/C17H22N2O2/c1-3-17-10-18-8-16(2,15(17)21)9-19(11-17)14(18)12-6-4-5-7-13(12)20/h4-7,14,20H,3,8-11H2,1-2H3 5-ethyl-2-(2-hydroxyphenyl)-7-methyl-1,3-diazatricyclo[3.3.1.1³,⁷]decan-6-one CCC12CN3CC(C1=O)(CN(C2)C3C4=CC=CC=C4O)C 1.700 4965454;7095035 COCONUT:(CNP0153951);SUPERNATURAL:(SN0348685);PUBCHEM:(4965454 7095035) 3145730 287.176 364 6.069 731124922423659201 731117668869742878 3039 +1 1 0.939 0.939 -10.945 1.000 0.999 163.005 C22H28O7 [M + H]+ C22H29O7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 405.192 364 6.070 731124875527145934 731117668945240358 3041 +1 1 0.125 0.125 -356.017 1.000 1.000 88.414 C26H40N2O5 [M + H]+ C26H41N2O5+ YGTPUUFMIIQKAR InChI=1S/C26H40N2O5/c1-25(2,3)27-13-22(31)16-7-8-21(30)17(9-16)10-19-11-18(12-20(15-29)24(19)33)23(32)14-28-26(4,5)6/h7-9,11-12,22-23,27-33H,10,13-15H2,1-6H3 4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(5-(2-(tert-butylamino)-1-hydroxyethyl)-2-hydroxybenzyl)-6-(hydroxymethyl)phenol CC(C)(C)NCC(C1=CC(=C(C=C1)O)CC2=C(C(=CC(=C2)C(CNC(C)(C)C)O)CO)O)O 2.200 76957132;76957133;76957134;76957135;12043589;71313026 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(76957132 76957133 76957134 76957135 12043589 71313026) 67108866 461.301 364 6.070 731124936302611195 731117668907491618 3040 +1 2 0.187 0.187 -628.314 0.450 0.423 126.044 C38H49N3O11 [M + Na]+ C38H49N3NaO11+ JSLCSRSBHPTWFQ InChI=1S/C38H49N3O11/c1-3-40-28(35-25(7-8-27(35)38(47)48)22-10-12-41-34(39)17-22)19-50-33-16-23(15-32(49-2)36(33)46)37-26(11-13-42)30(45)18-24(52-37)6-4-21-5-9-29(44)31(14-21)51-20-43/h5,7-10,12,14-17,24-28,30,35,37,40,42-46H,3-4,6,11,13,18-20H2,1-2H3,(H2,39,41)(H,47,48) 4-(2-aminopyridin-4-yl)-5-[1-(ethylazaniumyl)-2-[2-hydroxy-5-(4-hydroxy-6-{2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl}-3-(2-hydroxyethyl)oxan-2-yl)-3-methoxyphenoxy]ethyl]cyclopent-2-ene-1-carboxylate CCNC(COC1=CC(=CC(=C1O)OC)C2C(C(CC(O2)CCC3=CC(=C(C=C3)O)OCO)O)CCO)C4C(C=CC4C(=O)O)C5=CC(=NC=C5)N 0.500 162805898;162805899;162805900 COCONUT:(CNP0040019);SUPERNATURAL:(SN0173997);PUBCHEM:(162805898 162805899 162805900) 3145730 746.324 364 6.071 731124891759102502 731117668982989098 3042 +1 1 0.142 0.142 -161.260 1.000 0.999 58.832 C24H24N2O4 [M + H]+ C24H25N2O4+ FXXHAEFKJFVIBH InChI=1S/C24H24N2O4/c27-23(25-14-16-29-21-10-3-1-4-11-21)19-8-7-9-20(18-19)24(28)26-15-17-30-22-12-5-2-6-13-22/h1-13,18H,14-17H2,(H,25,27)(H,26,28) N~1~,N~3~-bis(2-phenoxyethyl)isophthalamide C1=CC=C(C=C1)OCCNC(=O)C2=CC(=CC=C2)C(=O)NCCOC3=CC=CC=C3 3.800 2225911 SUPERNATURAL:(SN0098478);PUBCHEM:(2225911);PUBMED:(null) 1048642 405.182 364 6.072 731124855444818229 731117669020737838 3043 +1 1 0.134 0.134 -132.825 1.000 1.000 92.846 C14H16O3 [M + H]+ C14H17O3+ OMNGEVNATYFZGG InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3 6-[2-(cyclohexa-1,5-dien-1-yl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one COC1=CC(=O)OC(C1)C=CC2=CCCC=C2 2.300 5281052;441299;57417017 COCONUT:(CNP0050133);NORMAN:(NS00069808);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5281052 441299 57417017);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 103022658 233.118 364 6.072 731124858200475991 731117669058486578 3044 +1 1 0.923 0.923 -18.842 1.000 0.949 93.657 C22H28O7 [M - H2O + H]+ C22H27O6+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 387.181 364 6.072 731124860717058402 731117669096235318 3045 +1 1 0.478 0.478 -106.755 1.000 0.990 71.489 C38H40N2O10 [M + H]+ C38H41N2O10+ IFNFMIMLJKQPGW InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46) 7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-N2,N3-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O 4.800 163043958;163043959;45360150;46888126 COCONUT:(CNP0325633);SUPERNATURAL:(SN0144311);PUBCHEM:(163043958 163043959 45360150 46888126);LOTUS:(Q105112254);GNPS:(CCMSLIB00000847776 CCMSLIB00000846682);PUBMED:(null) 271585346 685.277 364 6.073 731124911044512350 731117669133984058 3046 +1 1 0.153 0.153 -310.858 1.000 1.000 125.065 C16H23NO5 [M + H]+ C16H24NO5+ RFDXPGUBDAKLDM InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-13(14(18)19)9-10-21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19) 4-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid CC(C)(C)OC(=O)NC(CCOCC1=CC=CC=C1)C(=O)O 2.300 22458694;15058464;44721364 COCONUT:(CNP0030502);PUBCHEM:(22458694 15058464 44721364);DSSTox:(DTXSID40660445 DTXSID80567661) 137441050626 310.165 365 6.075 731124864303188355 731117669171732798 3047 +1 1 0.111 0.111 -278.593 0.999 0.792 51.409 C25H21NO3 [M + H]+ C25H22NO3+ BEQOYOBVWPKWFY InChI=1S/C25H21NO3/c1-16-9-11-20(12-10-16)26-17(2)24(18(3)27)22-15-21(13-14-23(22)26)29-25(28)19-7-5-4-6-8-19/h4-15H,1-3H3 3-acetyl-2-methyl-1-(4-methylphenyl)-1H-indol-5-yl benzoate CC1=CC=C(C=C1)N2C(=C(C3=C2C=CC(=C3)OC(=O)C4=CC=CC=C4)C(=O)C)C 5.500 1415713 SUPERNATURAL:(SN0023470);PUBCHEM:(1415713) 1048578 384.160 365 6.083 731124912298609257 731117669209481538 3048 +1 1 0.087 0.087 -282.890 1.000 1.000 72.016 C29H31NO6 [M + H]+ C29H32NO6+ XNUJHMNNQFNNNH InChI=1S/C29H31NO6/c1-5-35-25-13-9-20(15-22(25)17-27(31)32)29(19-7-11-24(12-8-19)30(3)4)21-10-14-26(36-6-2)23(16-21)18-28(33)34/h7-16H,5-6,17-18H2,1-4H3,(H-,31,32,33,34)/p+1 N-[4-[(3-Carboxylatomethyl-4-ethoxyphenyl)(3-carboxymethyl-4-ethoxyphenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methylmethanaminium CCOC1=C(C=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC(=C(C=C3)OCC)CC(=O)O)CC(=O)O 4.300 3022296 NORMAN:(NS00091250);PUBCHEM:(3022296) 262146 490.223 365 6.084 731124898348354119 731117669247230278 3049 +1 1 0.358 0.557 -153.817 1.000 1.000 82.996 C24H22O12 [M + H]+ C24H23O12+ MTXMHWSVSZKYBT InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27) Malonyldaidzin C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O 0.400 14500869;9913968;163787623;124488040;125039328;25244941;122662879;122663064;90657625 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0041263);BloodExposome:(9913968);SUPERNATURAL:(SN0235239);MESH:(9913968 14500869);FooDB:(FDB021174);PUBCHEM:(14500869 9913968 163787623 124488040 125039328 25244941 122662879 122663064 90657625);GNPS:(CCMSLIB00003137185);COCONUT:(CNP0199670);NORMAN:(NS00094569);METACYC:(CPD-3425);PLANTCYC:(CPD-3425);CHEBI:(80371);KEGG:(C16191);DSSTox:(DTXSID201319060);LOTUS:(Q105171945 Q27149376 Q105171946);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(MTXMHWSVSZKYBT-UHFFFAOYSA-N) 138302331262 503.119 365 6.085 731124876735105497 731117669284979018 3050 +1 1 0.185 0.185 -176.546 1.000 1.000 58.564 C14H19NO3 [M + H]+ C14H20NO3+ SPKPARPPRVMDOW InChI=1S/C14H19NO3/c1-11-3-4-13(12(2)9-11)18-10-14(16)15-5-7-17-8-6-15/h3-4,9H,5-8,10H2,1-2H3 Morpholine, 4-((2,4-dimethylphenoxy)acetyl)- CC1=CC(=C(C=C1)OCC(=O)N2CCOCC2)C 1.800 876380 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(876380);DSSTox:(DTXSID60163903);PUBMED:(null) 137522839618 250.144 365 6.089 731124882460330503 731117669326922062 3051 +1 1 0.465 0.465 -234.315 1.000 1.000 73.311 C14H17NO4 [M + H]+ C14H18NO4+ YUCVTWAGTNBIIP InChI=1S/C14H17NO4/c1-18-11-6-5-10(9-16)12(13(11)19-2)14(17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3 Veratraldehyde, 2-(1-pyrrolidinylcarbonyl)- COC1=C(C(=C(C=C1)C=O)C(=O)N2CCCC2)OC 1.300 3050680 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3050680);DSSTox:(DTXSID50217065) 137506062338 264.123 365 6.089 731124867029485989 731117669364670802 3052 +1 1 0.044 0.044 -236.745 1.000 1.000 194.075 C14H15NO4 [M + H]+ C14H16NO4+ OXWQNXNRBGZYJW InChI=1S/C14H15NO4/c1-4-19-14(16)11(9-15)7-10-8-12(17-2)5-6-13(10)18-3/h5-8H,4H2,1-3H3 Ethyl alpha-cyano-2,5-dimethoxycinnamate CCOC(=O)C(=CC1=C(C=CC(=C1)OC)OC)C#N 2.400 5715114;5897168;297371 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5715114 5897168 297371);DSSTox:(DTXSID20421319) 137506062338 262.108 365 6.091 731124914362206836 731117669406613846 3053 +1 2 0.093 0.093 -372.464 0.017 0.107 74.199 C22H34N4O10 [M + H]+ C22H35N4O10+ VXNKAGKFRWKGCZ InChI=1S/C22H34N4O10/c1-4-11(2)18(23-12(3)27)20(33)24-13(7-8-16(28)29)21(34)26-9-5-6-15(26)19(32)25-14(22(35)36)10-17(30)31/h11,13-15,18H,4-10H2,1-3H3,(H,23,27)(H,24,33)(H,25,32)(H,28,29)(H,30,31)(H,35,36) Ac-Ile-Glu-Pro-Asp-OH CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C -1.007 446249 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(446249) 16777218 515.233 365 6.091 731125056129682942 731117669444362586 3054 +1 3 0.271 0.271 -266.324 0.065 0.090 18.854 C33H24O5 [M + H]+ C33H25O5+ UQXDHOQMTDINBL InChI=1S/C33H24O5/c34-26-12-4-21(5-13-26)30-3-1-2-25(20-31(38)22-6-14-27(35)15-7-22)33(30)32(23-8-16-28(36)17-9-23)24-10-18-29(37)19-11-24/h1-20,34-37H 2-{6-[bis(4-hydroxyphenyl)methylidene]-5-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-ylidene}-1-(4-hydroxyphenyl)ethan-1-one C1=CC(=CC(=O)C2=CC=C(C=C2)O)C(=C(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)C(=C1)C5=CC=C(C=C5)O 6.500 162908503;135957078 COCONUT:(CNP0177152);SUPERNATURAL:(SN0377773);PUBCHEM:(162908503 135957078);LOTUS:(Q115951213) 271581186 501.170 366 6.092 731124916501301899 731117669482111326 3055 +1 1 0.063 0.063 -169.385 1.000 0.998 21.230 C14H15NO4 [M + Na]+ C14H15NNaO4+ HHNMWAFTDSRKBX InChI=1S/C14H15NO4/c1-19-14(18)8-7-13(17)15-12(10-16)9-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,15,17) Methyl (Z)-4-{[(Z)-1-(Hydroxymethyl)-2-Phenyl-1-Ethenyl] Amino}-4-Oxo-2-Butenoate COC(=O)C=CC(=O)NC(=CC1=CC=CC=C1)CO 0.700 162877321;139587169 COCONUT:(CNP0142670);MiMeDB:(MMDBc0014892);SUPERNATURAL:(SN0125781);PUBCHEM:(162877321 139587169);LOTUS:(Q104167866 Q77559524) 1345323010 284.090 366 6.092 731124923816168140 731117669519860066 3056 +1 1 0.170 0.170 -216.256 1.000 1.000 167.157 C19H19NO6 [M + H]+ C19H20NO6+ FNCWERYYYRVBPT InChI=1S/C19H19NO6/c1-24-15-10-12(11-16(25-2)18(15)26-3)8-9-17(22)20-19(23)13-6-4-5-7-14(13)21/h4-11,21H,1-3H3,(H,20,22,23) N-(2-hydroxybenzoyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide COC1=CC(=CC(=C1OC)OC)C=CC(=O)NC(=O)C2=CC=CC=C2O 3.200 1292181;1292184 COCONUT:(CNP0339526);SUPERNATURAL:(SN0090178);PUBCHEM:(1292181 1292184) 3145730 358.129 366 6.098 731124920062266016 731117669595357546 3058 +1 1 0.067 0.067 -317.253 1.000 0.999 54.036 C24H29NO13 [M + H]+ C24H30NO13+ OLRQIHVNPGAOJM InChI=1S/C24H29NO13/c1-11(23(31)32)25-22(30)16-8-6-7-9-17(16)37-24-21(36-15(5)29)20(35-14(4)28)19(34-13(3)27)18(38-24)10-33-12(2)26/h6-9,11,18-21,24H,10H2,1-5H3,(H,25,30)(H,31,32) (2S)-2-[[2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoyl]amino]propanoic acid CC(C(=O)O)NC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0.800 118986415;124289261;124289262;124289263;124289264;75507769;98298999;98299000 PUBCHEM:(118986415 124289261 124289262 124289263 124289264 75507769 98298999 98299000) 2 540.172 366 6.099 731124897488521788 731117669637300590 3059 +1 1 0.060 0.060 -300.945 0.682 0.331 78.509 C15H16Cl2O6 [M - H2O + H]+ C15H15Cl2O5+ SOXRQGOWHKFGPV InChI=1S/C15H16Cl2O6/c1-7(18)15(16,17)12(20)6-10-4-8-3-9(22-2)5-11(19)13(8)14(21)23-10/h3-5,7,12,18-20H,6H2,1-2H3 CC(C(C(CC1=CC2=CC(=CC(=C2C(=O)O1)O)OC)O)(Cl)Cl)O 2.600 163113561;156581254 COCONUT:(CNP0434108);SUPERNATURAL:(SN0351453);PUBCHEM:(163113561 156581254);LOTUS:(Q110169995) 271581186 345.030 366 6.099 731124891390003731 731117669675049330 3060 +1 2 0.041 0.041 -288.015 0.425 0.378 78.138 C14H16N2O5S [M + K]+ C14H16KN2O5S+ UFPOJULVNCQWMK InChI=1S/C14H16N2O5S/c1-8-4-6-11(7-5-8)22(19,20)16-10(3)13-12(14(17)18)9(2)15-21-13/h4-7,10,16H,1-3H3,(H,17,18) 3-methyl-5-[1-(4-methylbenzenesulfonamido)ethyl]-1,2-oxazole-4-carboxylic acid CC1=CC=C(C=C1)S(=O)(=O)NC(C)C2=C(C(=NO2)C)C(=O)O 1.600 75368364;162851822 COCONUT:(CNP0114186);SUPERNATURAL:(SN0369128);PUBCHEM:(75368364 162851822);PUBMED:(null) 3145794 363.040 366 6.099 731124932603235042 731117669712798070 3061 +1 1 0.448 0.448 -84.698 1.000 1.000 176.921 C22H24O7 [M + H]+ C22H25O7+ ISBKEYQPAWAMRF InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3 4-methoxy-6-[5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C 4.100 74317763;162852256;162852257;641713;24796714 COCONUT:(CNP0114716);CHEBI:(69323);SUPERNATURAL:(SN0153839);PUBCHEM:(74317763 162852256 162852257 641713 24796714);LOTUS:(Q105119373 Q27137665 Q105119374);PUBMED:(null) 271581282 401.160 366 6.101 731124982507064372 731117669754741114 3062 +1 2 0.029 0.029 -317.244 0.195 0.264 30.654 C29H40N6O6 [M + K]+ C29H40KN6O6+ YPERDMXQKOFCQT InChI=1S/C29H40N6O6/c1-17(2)13-23(26(31)38)35-29(41)24(15-19-7-5-4-6-8-19)34-25(37)16-32-27(39)18(3)33-28(40)22(30)14-20-9-11-21(36)12-10-20/h4-12,17-18,22-24,36H,13-16,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,40)(H,34,37)(H,35,41) H-Tyr-Ala-Gly-Phe-Leu-NH2 CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N 1.028 5486816;14130698;14130699;123863 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0244970);BloodExposome:(5486816);MESH:(5486816);PUBCHEM:(5486816 14130698 14130699 123863);DSSTox:(DTXSID40215494 DTXSID70556347);PUBMED:(null) 137459925070 607.266 366 6.102 731124948294126403 731117669792489854 3063 +1 1 0.063 0.063 -402.332 0.630 0.299 138.039 C38H45N3O11 [M + Na]+ C38H45N3NaO11+ LJORAYUIAATABW InChI=1S/C38H45N3O11/c1-49-30-21-25(8-12-28(30)42)9-13-34(44)39-16-5-6-18-41(36(46)15-11-26-20-29(43)37(47)31(22-26)50-2)19-7-17-40-35(45)14-10-27-23-32(51-3)38(48)33(24-27)52-4/h8-15,20-24,42-43,47-48H,5-7,16-19H2,1-4H3,(H,39,44)(H,40,45) N-feruloyl-N'-(5-hydroxyferuloyl)-N''-sinapoyl spermidine COC1=CC(=CC(=C1O)O)C=CC(=O)N(CCCCNC(=O)C=CC2=CC(=C(C=C2)O)OC)CCCNC(=O)C=CC3=CC(=C(C(=C3)OC)O)OC 4.100 129850154 PUBCHEM:(129850154) 2 742.292 366 6.103 731125077357055589 731117669834432898 3064 +1 1 0.083 0.083 -487.709 1.000 0.999 66.587 C27H35NO14 [M + H]+ C27H36NO14+ CVFZSRPOBLFHKU InChI=1S/C27H35NO14/c1-4-17-24(42-25-21(39-5-2)27(36,37)20(31)19(13-30)41-25)40-14-18(23(34)38-3)26(17,35)7-6-15-10-16(22(32)33)12-28(11-15)8-9-29/h4,6-7,10-12,14,17,19-21,24-25,29-31,35-37H,1,5,8-9,13H2,2-3H3/p+1 CCOC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)(C=CC3=CC(=C[N+](=C3)CCO)C(=O)O)O)C=C -1.290 TeroMol:(TKC164623) 8388608 598.214 366 6.103 731124907148003923 731117669947679110 3065 +1 1 0.109 0.144 -278.495 1.000 0.999 58.489 C14H17NO4 [M - H2O + H]+ C14H16NO3+ URTPNQRAHXRPMP InChI=1S/C14H17NO4/c16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17) 1-[(benzyloxy)carbonyl]piperidine-4-carboxylic acid C1CN(CCC1C(=O)O)C(=O)OCC2=CC=CC=C2 1.600 6932028;736489 COCONUT:(CNP0066903);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6932028 736489);DSSTox:(DTXSID40908213);PUBMED:(null) 137508159554 246.113 366 6.105 731125056335203848 731117669989622154 3068 +1 1 0.029 0.029 -244.781 1.000 0.982 13.051 C14H17NO4 [M + K]+ C14H17KNO4+ KPESVSQIGRIMDY InChI=1S/C14H17NO4/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3,(H,17,18) [(4-Ethoxy-4-oxobutan-2-ylidene)amino](phenyl)acetic acid CCOC(=O)CC(=NC(C1=CC=CC=C1)C(=O)O)C 1.900 21117824;103452 NORMAN:(NS00055578);PUBCHEM:(21117824 103452);DSSTox:(DTXSID001341120) 137439215618 302.080 366 6.106 731124949174930253 731117670027370894 3069 +1 1 -Infinity -Infinity -522.100 1.000 1.000 47.630 C19H30N8O10 [M + Na]+ C19H30N8NaO10+ AHPPOCBIBOPTKR InChI=1S/C19H30N8O10/c1-22-4-10(30)23-7(5-28)16(34)24-8(6-29)17(35)26-11-12(31)13(32)18(37-14(11)15(21)33)27-3-2-9(20)25-19(27)36/h2-3,7-8,11-14,18,22,28-29,31-32H,4-6H2,1H3,(H2,21,33)(H,23,30)(H,24,34)(H,26,35)(H2,20,25,36) 6-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,5-dihydroxy-3-(3-hydroxy-2-{3-hydroxy-2-[2-(methylamino)acetamido]propanamido}propanamido)oxane-2-carboxamide CNCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC1C(C(C(OC1C(=O)N)N2C=CC(=NC2=O)N)O)O -6.700 53298617;92260271;92260272;12832619;426727 COCONUT:(CNP0102465);SUPERNATURAL:(SN0005892);PUBCHEM:(53298617 92260271 92260272 12832619 426727) 3145730 553.198 366 6.107 731125022763994528 731117670107062678 3071 +1 1 0.191 0.191 -206.384 1.000 0.999 69.702 C14H17NO4 [M + Na]+ C14H17NNaO4+ VDPCCMFCJXGJPS InChI=1S/C14H17NO4/c1-10(8-17-2)15-14(16)6-4-11-3-5-12-13(7-11)19-9-18-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) 3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide CC(COC)NC(=O)C=CC1=CC2=C(C=C1)OCO2 1.863 7111685;7111686;5731300;2905553 SUPERNATURAL:(SN0387476);PUBCHEM:(7111685 7111686 5731300 2905553) 1048578 286.106 366 6.108 731124954686245776 731117670140617114 3072 +1 1 -Infinity -Infinity -346.769 1.000 0.993 104.624 C28H49NO16 [M + H]+ C28H50NO16+ GRJBJBCEVZVYDG InChI=1S/C28H49NO16/c1-13-19(34)22(37)24(39)27(42-13)45-25-23(38)21(36)15(11-30)43-28(25)44-16-12-41-26(18(20(16)35)29-14(2)31)40-10-8-6-4-3-5-7-9-17(32)33/h13,15-16,18-28,30,34-39H,3-12H2,1-2H3,(H,29,31)(H,32,33) 9-[4-O-[2-O-(alpha-L-Fucopyranosyl)-beta-D-galactopyranosyl]-2-(acetylamino)-2-deoxy-beta-D-xylopyranosyloxy]nonanoic acid CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)NC(=O)C)OCCCCCCCCC(=O)O)CO)O)O)O)O)O -2.500 102269917 PUBCHEM:(102269917) 2 656.313 366 6.108 731124915138153086 731117670220308898 3074 +1 1 0.280 0.280 -243.838 1.000 1.000 143.518 C20H21NO5 [M + H]+ C20H22NO5+ BSYFCWAPBDZVAX InChI=1S/C20H21NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-6,9-11H,7-8H2,1-4H3 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydroisoquinoline COC1=C(C=C(C=C1)C(=O)C2=NCCC3=CC(=C(C=C32)OC)OC)OC 2.700 1279125 COCONUT:(CNP0364828);SUPERNATURAL:(SN0034582);PUBCHEM:(1279125);PUBMED:(null) 3145794 356.150 366 6.108 731125068725177901 731117670178365854 3073 +1 1 0.160 0.160 -371.469 0.999 0.993 41.415 C28H28N2O5 [M + H]+ C28H29N2O5+ MLAUSULBYMVQSR InChI=1S/C28H28N2O5/c1-4-35-24-11-7-20(8-12-24)28(32)30(17-19-5-9-23(33-2)10-6-19)18-22-15-21-16-25(34-3)13-14-26(21)29-27(22)31/h5-16H,4,17-18H2,1-3H3,(H,29,31) 4-ethoxy-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide CCOC1=CC=C(C=C1)C(=O)N(CC2=CC=C(C=C2)OC)CC3=CC4=C(C=CC(=C4)OC)NC3=O 4.100 3194161 CHEBI:(115007);PUBCHEM:(3194161);PUBMED:(null) 98 473.208 367 6.110 731124958872161179 731117670258057638 3075 +1 1 0.041 0.041 -733.308 0.992 0.960 106.621 C17H23NO10 [M + H]+ C17H24NO10+ XLFMMKYYEHAMJQ InChI=1S/C17H23NO10/c1-4-9-12(20)13(21)14(22)16(26-9)28-17-15(23)18(25-3)7-5-8(19)11(24-2)6-10(7)27-17/h5-6,9,12-14,16-17,19-22H,4H2,1-3H3 2-β-d-glucopyranosyloxy-4,7-dimethoxy-1,4-benzoxazin-3-one (hdmboa-glc) CCC1C(C(C(C(O1)OC2C(=O)N(C3=CC(=C(C=C3O2)OC)O)OC)O)O)O -0.400 163176445 COCONUT:(CNP0474397);SUPERNATURAL:(SN0433221);PUBCHEM:(163176445) 3145730 402.140 367 6.112 731124929189071575 731117670295806378 3076 +1 1 0.562 0.562 -154.788 1.000 0.999 239.630 C18H20O7 [M + H]+ C18H21O7+ NYTPQZXKKWQIHG InChI=1S/C18H20O7/c1-8(2)17(21)24-15-12-9(3)18(22)25-16(12)14-11(23-14)6-4-5-10(7-19)13(15)20/h5,7,11-16,20H,1,3-4,6H2,2H3 8-formyl-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl 2-methylprop-2-enoate CC(=C)C(=O)OC1C2C(C3C(O3)CCC=C(C1O)C=O)OC(=O)C2=C 1.400 162942562;162942563 COCONUT:(CNP0212902);SUPERNATURAL:(SN0258829);PUBCHEM:(162942562 162942563);LOTUS:(Q105187675) 271581186 349.129 367 6.113 731125046432452071 731117670337749422 3077 +1 1 0.364 0.364 -266.922 1.000 1.000 64.852 C32H32O15 [M + H]+ C32H33O15+ ZQLDAOGFCXAXKG InChI=1S/C32H32O15/c33-10-19-24(40)26(42)31(47-32-27(43)23(39)18(38)11-44-32)30(45-19)22-25(41)21-17(37)9-16(36)20(12-1-5-14(34)6-2-12)29(21)46-28(22)13-3-7-15(35)8-4-13/h1-9,18-19,23-24,26-27,30-40,42-43H,10-11H2 4',5,7-Trihydroxy-3-(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)-8-(4-hydroxyphenyl)flavone C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(OC4=C(C3=O)C(=CC(=C4C5=CC=C(C=C5)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O 0.000 102389453 PUBCHEM:(102389453) 2 657.182 367 6.114 731124964605774758 731117670375498162 3078 +1 3 0.038 0.038 -338.286 0.014 0.041 120.580 C33H46O8 [M + K]+ C33H46KO8+ IVLVHFFFOVKPKM InChI=1S/C33H46O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,12-14,18-19,21,24-30,34-35,37H,11,15-17H2,1-6H3 12',21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1O)C)OC5(C4)C=CC(C(O5)C(C)C)C)O 2.700 118701681;102420740;73152335;71554123;11953977 COCONUT:(CNP0030715);CHEBI:(29538);KEGG:(C11963);PUBCHEM:(118701681 102420740 73152335 71554123 11953977) 2097442 609.281 367 6.114 731124947597871929 731117670417441206 3079 +1 1 0.128 0.128 -168.038 1.000 1.000 92.647 C13H15NO5 [M + H]+ C13H16NO5+ WHDQMKAZTYZHGM InChI=1S/C13H15NO5/c1-17-10-5-11(18-2)7-12(6-10)19-13(16)14-4-3-9(15)8-14/h5-7H,3-4,8H2,1-2H3 (3,5-Dimethoxyphenyl) 3-oxopyrrolidine-1-carboxylate COC1=CC(=CC(=C1)OC(=O)N2CCC(=O)C2)OC 1.200 116819425 PUBCHEM:(116819425) 2 266.103 367 6.118 731124954057100165 731117670459384250 3080 +1 1 0.076 0.076 -325.112 1.000 0.995 39.322 C20H25NO9 [M + Na]+ C20H25NNaO9+ RTIVQWVVADQPHA InChI=1S/C20H25NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22) [3,4-bis(acetyloxy)-5-acetamido-6-phenoxyoxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C 0.900 22296280;124523745;124523919;124555394;124555443;6550338;6618206;51425678;51425679;40634137;40634138;126969049;630198;71751543;24130496;11080364;46783422 COCONUT:(CNP0313449);SUPERNATURAL:(SN0334756);PUBCHEM:(22296280 124523745 124523919 124555394 124555443 6550338 6618206 51425678 51425679 40634137 40634138 126969049 630198 71751543 24130496 11080364 46783422);DSSTox:(DTXSID30425065 DTXSID501153493);PUBMED:(null) 137442099266 446.143 367 6.118 731124971425713084 731117670497132990 3081 +1 1 0.028 0.146 -155.546 1.000 1.000 222.195 C19H20O5 [M + H]+ C19H21O5+ SSDJNESHQBSBBC InChI=1S/C19H20O5/c1-21-14-7-5-13(18(11-14)23-3)6-10-17(20)16-9-8-15(22-2)12-19(16)24-4/h5-12H,1-4H3 1,3-bis(2,4-dimethoxyphenyl)prop-2-en-1-one COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OC)OC)OC 3.600 5720640;2841162 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0230820);SUPERNATURAL:(SN0353863);PUBCHEM:(5720640 2841162);DSSTox:(DTXSID40385661);GNPS:(CCMSLIB00000080053);PUBMED:(null) 137458880578 329.139 367 6.118 731124952924638052 731117670539076034 3082 +1 1 0.051 0.051 -254.714 1.000 1.000 73.343 C20H32N2O7 [M + H]+ C20H33N2O7+ VTTVQKYOAQPEFL InChI=1S/C20H32N2O7/c1-3-28-19(25)15-5-9-21(10-6-15)17(23)13-27-14-18(24)22-11-7-16(8-12-22)20(26)29-4-2/h15-16H,3-14H2,1-2H3 Ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate CCOC(=O)C1CCN(CC1)C(=O)COCC(=O)N2CCC(CC2)C(=O)OCC 0.600 4060669 PUBCHEM:(4060669) 2 413.229 367 6.119 731124938731113222 731117670581019078 3083 +1 1 0.074 0.074 -382.470 1.000 0.873 42.144 C20H25NO9 [M + H]+ C20H26NO9+ RTIVQWVVADQPHA InChI=1S/C20H25NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22) [3,4-bis(acetyloxy)-5-acetamido-6-phenoxyoxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C 0.900 22296280;124523745;124523919;124555394;124555443;6550338;6618206;51425678;51425679;40634137;40634138;126969049;630198;71751543;24130496;11080364;46783422 COCONUT:(CNP0313449);SUPERNATURAL:(SN0334756);PUBCHEM:(22296280 124523745 124523919 124555394 124555443 6550338 6618206 51425678 51425679 40634137 40634138 126969049 630198 71751543 24130496 11080364 46783422);DSSTox:(DTXSID30425065 DTXSID501153493);PUBMED:(null) 137442099266 424.161 367 6.119 731124953981602682 731117670690070990 3085 +1 1 0.952 0.987 -47.324 1.000 1.000 90.545 C16H21NO5 [M + H]+ C16H22NO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 308.150 367 6.119 731124978430200839 731117670622962122 3084 +1 1 0.202 0.202 -388.581 1.000 1.000 71.694 C18H25NO7 [M + H]+ C18H26NO7+ GHOAQISTXDNQLM InChI=1S/C18H25NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,11,13-14,20,23-24H,1,5-9H2,2-3H3 Dehydrojacoline CC(C1(CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O)O -0.600 162893426;132282059 COCONUT:(CNP0160573);CHEBI:(136495);SUPERNATURAL:(SN0105930);PUBCHEM:(162893426 132282059) 3145762 368.171 367 6.119 731125047682354674 731117670727819730 3086 +1 1 0.065 0.065 -147.004 1.000 0.500 202.212 C19H20O5 [M + H3N + H]+ C19H24NO5+ GWMFJTNGHAHFMM InChI=1S/C19H20O5/c1-21-14-7-10-18(23-3)13(11-14)5-9-17(20)16-8-6-15(22-2)12-19(16)24-4/h5-12H,1-4H3 1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one COC1=CC(=C(C=C1)OC)C=CC(=O)C2=C(C=C(C=C2)OC)OC 3.600 5332328;92910674;2841214 COCONUT:(CNP0044698);SUPERNATURAL:(SN0117195);PUBCHEM:(5332328 92910674 2841214);PUBMED:(null) 3145794 346.165 367 6.119 731124976932834281 731117670794928598 3087 +1 1 0.039 0.039 -365.943 0.681 0.003 26.326 C18H25NO7 [M + Na]+ C18H25NNaO7+ GHOAQISTXDNQLM InChI=1S/C18H25NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,11,13-14,20,23-24H,1,5-9H2,2-3H3 Dehydrojacoline CC(C1(CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O)O -0.600 162893426;132282059 COCONUT:(CNP0160573);CHEBI:(136495);SUPERNATURAL:(SN0105930);PUBCHEM:(162893426 132282059) 3145762 390.153 367 6.120 731124942967360286 731117670836871642 3088 +1 1 0.253 0.315 -240.544 1.000 0.996 62.641 C13H15NO3 [M - H2O + H]+ C13H14NO2+ WXPXDXDHJYRETJ InChI=1S/C13H15NO3/c15-12-8-11(13(16)17)9-14(12)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17) 5-Oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid C1C(CN(C1=O)CCC2=CC=CC=C2)C(=O)O 0.900 6942095;6942096;776764;776766;207650;3621559 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(105784);PUBCHEM:(6942095 6942096 776764 776766 207650 3621559);DSSTox:(DTXSID90952726);PUBMED:(null) 137506062434 216.102 367 6.120 731124943328070439 731117670878814686 3089 +1 2 0.097 0.097 -547.222 0.022 0.039 101.044 C41H48O8 [M + Na]+ C41H48NaO8+ SYBXHUHLTVFUGW InChI=1S/C41H48O8/c1-26(42)48-37-23-33(49-40(45)28-12-8-5-9-13-28)18-31(29-14-15-35(43)38(21-29)46-2)24-41(17-16-27-10-6-4-7-11-27)25-32-20-36(44)39(47-3)22-30(32)19-34(37)41/h4,6-7,10-11,14-17,20-22,28,31,33-34,37,43-44H,5,8-9,12-13,18-19,23-25H2,1-3H3 6-(acetyloxy)-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5H,5aH,6H,7H,8H,9H,10H,11H,11aH,12H-cycloocta[b]naphthalen-8-yl cyclohexanecarboxylate CC(=O)OC1CC(CC(CC2(C1CC3=CC(=C(C=C3C2)O)OC)C=CC4=CC=CC=C4)C5=CC(=C(C=C5)O)OC)OC(=O)C6CCCCC6 8.900 163097547;163097548;163097549 COCONUT:(CNP0418650);SUPERNATURAL:(SN0358436);PUBCHEM:(163097547 163097548 163097549) 3145730 691.323 367 6.120 731124971744480200 731117670916563426 3090 +1 1 0.325 0.325 -251.964 1.000 1.000 129.136 C16H21NO6 [M + H]+ C16H22NO6+ DUAIGLRNLPDQIN InChI=1S/C16H21NO6/c1-4-22-16(19)23-14-12(20-2)9-11(10-13(14)21-3)15(18)17-7-5-6-8-17/h9-10H,4-8H2,1-3H3 Carbonic acid, ethyl ester, ester with 1-(4-hydroxy-3,5-dimethoxybenzoyl)pyrrolidine CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCCC2)OC 2.300 15557 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(15557);DSSTox:(DTXSID60168832) 137506062338 324.145 367 6.121 731124953146936174 731117670954312166 3091 +1 1 0.055 0.055 -414.982 1.000 0.867 44.664 C25H33NO11 [M + H]+ C25H34NO11+ GFYMLQINAPFMQP InChI=1S/C25H33NO11/c1-4-15-16(7-6-13-8-14(22(31)32)10-26(5-2)9-13)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4,6-8,10,12,15-16,18-21,24-25,27-30H,1,5,9,11H2,2-3H3,(H,31,32) lonijaposide e CCN1CC(=CC(=C1)C(=O)O)C=CC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C -0.200 163131230;163131231;163131232;163131233 COCONUT:(CNP0446049);SUPERNATURAL:(SN0104695);PUBCHEM:(163131230 163131231 163131232 163131233) 3145730 524.213 367 6.122 731124975963950045 731117670992060906 3092 +1 2 0.041 0.041 -410.608 0.085 0.137 117.443 C35H40O6 [M + Na]+ C35H40NaO6+ MXUVULSNGAUYDB InChI=1S/C35H40O6/c1-20(2)9-8-10-22(5)12-15-25-30(38)29-31(39)26(14-11-21(3)4)33-27(17-18-35(6,7)41-33)34(29)40-32(25)24-16-13-23(36)19-28(24)37/h9,11-13,16-19,36-37,39H,8,10,14-15H2,1-7H3 Artocommunol Cb CC(=CCCC(=CCC1=C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)CC=C(C)C)(C)C)C4=C(C=C(C=C4)O)O)C)C 9.300 639645;78200897 COCONUT:(CNP0286037);SUPERNATURAL:(SN0238273);PUBCHEM:(639645 78200897);LOTUS:(Q105174631 Q105174629);KNAPSACK:(MXUVULSNGAUYDB-UHFFFAOYSA-N) 271581202 579.271 367 6.122 731125073393438276 731117671034003950 3093 +1 1 0.017 0.017 -660.379 0.999 0.951 104.677 C24H35N5O10 [M + Na]+ C24H35N5NaO10+ YKFLNSYWPDARTR InChI=1S/C24H35N5O10/c30-21(31)14-25-5-6-26(15-22(32)33)8-10-28(17-24(36)37)13-19(12-27(9-7-25)16-23(34)35)11-18-1-3-20(4-2-18)29(38)39/h1-4,19H,5-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37) 12-(4-Nitrobenzyl)-1,4,7,10-tetraazacyclotridecane-1,4,7,10-tetraacetic acid C1CN(CCN(CC(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O -8.500 131043 MESH:(131043);PUBCHEM:(131043);DSSTox:(DTXSID90156005);PUBMED:(null) 137438953542 576.230 367 6.124 731124996662840498 731117671113695734 3095 +1 1 0.621 0.875 -65.333 1.000 1.000 89.143 C16H14O6 [M + H]+ C16H15O6+ CKDYDMSDCNQHEB InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3 3,5,7-trihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O 2.200 21721857;162915885;586387;122196229 COCONUT:(CNP0185077);BloodExposome:(586387);SUPERNATURAL:(SN0047938);FooDB:(FDB016585);PUBCHEM:(21721857 162915885 586387 122196229);DSSTox:(DTXSID60929743);LOTUS:(Q3027878 Q27273271 Q115950691);PUBMED:(null);KNAPSACK:(CKDYDMSDCNQHEB-UHFFFAOYSA-N) 138251599954 303.087 367 6.124 731124952249355097 731117671151444474 3096 +1 1 0.144 0.144 -304.356 1.000 1.000 132.890 C29H29N3O7 [M + H]+ C29H30N3O7+ SHVUYDSWKVXLLR InChI=1S/C29H29N3O7/c30-28(37)23(16-20-10-7-13-22(14-20)27(36)21-11-5-2-6-12-21)32-29(38)24(15-19-8-3-1-4-9-19)31-25(33)17-39-18-26(34)35/h1-14,23-24H,15-18H2,(H2,30,37)(H,31,33)(H,32,38)(H,34,35) 2-[2-[[(2S)-1-[[(2S)-1-amino-3-(3-benzoylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]acetic acid C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC(=CC=C2)C(=O)C3=CC=CC=C3)C(=O)N)NC(=O)COCC(=O)O 2.666 11720707 PUBCHEM:(11720707);PUBMED:(null) 66 532.208 368 6.126 731125389870454068 731117671193387518 3097 +1 1 0.038 0.038 -121.182 1.000 0.500 66.169 C15H14N2O2 [M + CH2O2 + H]+ C16H17N2O4+ NIGRIMOLDFBQPY InChI=1S/C15H14N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8,10-11H,9H2,(H,16,18)(H,17,19) Formamide, N,N'-(methylenedi-4,1-phenylene)bis- C1=CC(=CC=C1CC2=CC=C(C=C2)NC=O)NC=O 2.200 4208213;154389792 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4208213 154389792);DSSTox:(DTXSID90400858) 137506062338 301.119 368 6.127 731125392596751721 731117671231136258 3098 +1 1 0.024 0.024 -165.751 1.000 0.681 48.833 C15H14N2O2 [M + H]+ C15H15N2O2+ NIGRIMOLDFBQPY InChI=1S/C15H14N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8,10-11H,9H2,(H,16,18)(H,17,19) Formamide, N,N'-(methylenedi-4,1-phenylene)bis- C1=CC(=CC=C1CC2=CC=C(C=C2)NC=O)NC=O 2.200 4208213;154389792 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4208213 154389792);DSSTox:(DTXSID90400858) 137506062338 255.113 368 6.128 731124981492042781 731117671273079302 3099 +1 1 0.201 0.201 -80.093 1.000 1.000 270.145 C15H20O3 [M + H]+ C15H21O3+ KOZHGHBBKHOGEC InChI=1S/C15H20O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h5,12-14,16H,2-4,6-8H2,1H3 Maroniolide CC1=CCCC(=C)C(CC2C(C1)OC(=O)C2=C)O 1.900 101324836;76514578;162850071;162850072;162850073;57335327 COCONUT:(CNP0112166);TeroMol:(TKC037231 TKC161995 TKC161996 TKC037229);SUPERNATURAL:(SN0191519);PUBCHEM:(101324836 76514578 162850071 162850072 162850073 57335327);LOTUS:(Q105144060 Q105144063 Q105144061);KNAPSACK:(KOZHGHBBKHOGEC-UHFFFAOYSA-N) 279969810 249.149 368 6.137 731124979319393298 731117671310828042 3100 +1 1 0.403 0.748 -76.540 1.000 0.930 58.453 C17H17NO3 [M + H]+ C17H18NO3+ RXGUTQNKCXHALN InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21) Paprazine C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O 2.887 5372945;13939145;89322 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0039521 HMDB0304448);BloodExposome:(5372945 89322);SUPERNATURAL:(SN0337741);MESH:(5372945);FooDB:(FDB019132 FDB031080);PUBCHEM:(5372945 13939145 89322);COCONUT:(CNP0182970);NORMAN:(NS00097219);METACYC:(CPD-8943);PLANTCYC:(CPD-8943);CHEBI:(65665 181326);DSSTox:(DTXSID20942534 DTXSID401318618);LOTUS:(Q105247026 Q82919552 Q27134147);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RXGUTQNKCXHALN-UHFFFAOYSA-N) 138302326910 284.129 368 6.139 731124981789838377 731117671352771086 3101 +1 1 0.542 0.542 -133.547 1.000 1.000 254.620 C12H12O4 [M + H]+ C12H13O4+ KVRKWGMQOATVAE InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3 7,8-dimethoxy-4-methyl-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2OC)OC 1.800 390797 COCONUT:(CNP0345179);PUBCHEM:(390797);PUBMED:(null) 2097218 221.081 369 6.146 731124988341341289 731117671394714130 3102 +1 1 0.630 0.630 -135.149 1.000 0.992 53.129 C13H17NO2 [M + H]+ C13H18NO2+ FUFXUDYTHVEYBS InChI=1S/C13H17NO2/c15-13(12-4-2-1-3-5-12)6-7-14-8-10-16-11-9-14/h1-5H,6-11H2 3-Morpholino-1-phenylpropan-1-one C1COCCN1CCC(=O)C2=CC=CC=C2 1.200 408261;3827413 NORMAN:(NS00043049);PUBCHEM:(408261 3827413);DSSTox:(DTXSID10483542 DTXSID40144518 DTXSID60328232);PUBMED:(null) 137439215682 220.134 369 6.151 731130436364795383 731117671432462870 3103 +1 1 0.190 0.190 -242.939 1.000 0.953 83.230 C20H33NO7 [M + H]+ C20H34NO7+ RRLKJPHHSRDJCL InChI=1S/C20H33NO7/c1-11(2)21-13-8-12(10-26-20(3,4)5)6-7-14(13)27-19-18(25)17(24)16(23)15(9-22)28-19/h6-8,11,15-19,21-25H,9-10H2,1-5H3 2-(Hydroxymethyl)-6-[4-[(2-methylpropan-2-yl)oxymethyl]-2-(propan-2-ylamino)phenoxy]oxane-3,4,5-triol CC(C)NC1=C(C=CC(=C1)COC(C)(C)C)OC2C(C(C(C(O2)CO)O)O)O 1.439 129093652 PUBCHEM:(129093652) 2 400.234 369 6.154 731124998499945672 731117671470211610 3104 +1 1 0.049 0.049 -484.055 1.000 0.989 125.639 C22H35NO8 [M + H]+ C22H36NO8+ YLPLJXCDPFFWJQ InChI=1S/C22H35NO8/c1-4-23-9-18(26)13-8-19(27)17(23)21(13,15(25)6-14(18)24)12-5-10-11(30-2)7-20(19,28)22(12,29)16(10)31-3/h10-17,24-29H,4-9H2,1-3H3 11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-3,8,9,13,14,16-hexol CCN1CC2(C(CC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)O)O)O -2.900 5321327;162828447;162828448;78385471 COCONUT:(CNP0091425);TeroMol:(TKC158350 TKC158349);SUPERNATURAL:(SN0453719);PUBCHEM:(5321327 162828447 162828448 78385471) 11534338 442.245 369 6.154 731125422313395826 731117671512154654 3105 +1 1 0.043 0.048 -223.125 0.961 0.333 256.556 C22H34O9 [M - H2O + H]+ C22H33O8+ NWYLABHZILHMRR InChI=1S/C22H34O9/c1-10(2)19(27)14(30-12(4)23)20(28)15(5)9-18(26)16(19,6)22(20,29)21(31-18)13(24)11(3)7-8-17(15,21)25/h10-11,13-14,24-29H,7-9H2,1-6H3 2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl acetate CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C)(C(C)C)O)C)O)C)O -1.200 101693753;85235218;10694490 COCONUT:(CNP0164909);TeroMol:(TKC067933 TKC123778);SUPERNATURAL:(SN0257490);PUBCHEM:(101693753 85235218 10694490);LOTUS:(Q105186862) 279969794 425.218 370 6.159 731124987888356416 731117671549903394 3106 +1 1 0.640 0.640 -318.336 1.000 1.000 76.994 C17H19NO5 [M + H]+ C17H20NO5+ LUPVYLXDMAVPDR InChI=1S/C17H19NO5/c1-11(2)16(17(20)21)18-15(19)6-4-3-5-12-7-8-13-14(9-12)23-10-22-13/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21) Piperoyl-L-Valine CC(C)C(C(=O)O)NC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.000 49863304;44149074;24847652 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(49863304 44149074 24847652);PUBMED:(null) 67108930 318.134 370 6.159 731124988773354624 731117671587652134 3107 +1 1 0.094 0.094 -366.461 1.000 0.075 175.136 C22H41NO11 [M + H]+ C22H42NO11+ SZRBDHKPWRMFAO InChI=1S/C22H41NO11/c24-9-7-5-3-1-2-4-6-8-13(27)17(29)15-21(16(28)12(10-25)23-15)34-22-20(32)19(31)18(30)14(11-26)33-22/h4,6,12-32H,1-3,5,7-11H2 2-{[4-hydroxy-5-(hydroxymethyl)-2-(1,2,11-trihydroxyundec-4-en-1-yl)pyrrolidin-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol C(CCCO)CCC=CCC(C(C1C(C(C(N1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O -2.100 162975372;162975373 COCONUT:(CNP0247197);SUPERNATURAL:(SN0359620);PUBCHEM:(162975372 162975373) 3145730 496.276 370 6.162 731125007698054437 731117671625400874 3108 +1 1 0.335 0.335 -201.602 1.000 0.333 281.836 C22H34O9 [M + H]+ C22H35O9+ HVYMZYOGXOCANP InChI=1S/C22H34O9/c1-6-22(5,31-21-19(27)18(26)17(25)16(11-23)30-21)8-7-15(24)13(3)9-12(2)10-14(4)20(28)29/h6,9-10,13,16-19,21,23,25-27H,1,7-8,11H2,2-5H3,(H,28,29) CC(C=C(C)C=C(C)C(=O)O)C(=O)CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O 1.000 95790280;95790281;71694453;98051857;78151418 COCONUT:(CNP0448870);SUPERNATURAL:(SN0136998);PUBCHEM:(95790280 95790281 71694453 98051857 78151418) 3145730 443.228 370 6.163 731124988089683027 731117671671538222 3109 +1 1 0.075 0.272 -158.904 0.977 0.932 66.882 C22H38O11 [M + Na]+ C22H38NaO11+ GOGLDSNWBWSTJG InChI=1S/C22H38O11/c1-11(2)5-4-6-12(3)7-8-30-21-19(28)18(27)16(25)14(33-21)10-31-22-20(29)17(26)15(24)13(9-23)32-22/h5,7,13-29H,4,6,8-10H2,1-3H3 Jasminoside N CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C -0.800 101505270;156603004 COCONUT:(CNP0220826);TeroMol:(TKC019388 TKC178124);SUPERNATURAL:(SN0111018);PUBCHEM:(101505270 156603004);LOTUS:(Q105013858) 279969794 501.231 370 6.163 731125125692215006 731117671709286962 3110 +1 1 0.923 0.923 -17.983 1.000 0.998 140.577 C22H28O7 [M - H2O + H]+ C22H27O6+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 387.181 370 6.168 731124991801642124 731117671826727486 3113 +1 1 0.070 0.070 -127.141 1.000 0.500 230.695 C14H18O4 [M + H]+ C14H19O4+ SOECUQMRSRVZQQ InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3 Koenzym Q CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C 2.449 124202951;4462 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002012);MiMeDB:(MMDBc0032915);TeroMol:(TKC027598);BloodExposome:(4462);SUPERNATURAL:(SN0350873);MESH:(4462);FooDB:(FDB022794);PUBCHEM:(124202951 4462);COCONUT:(CNP0339096);NORMAN:(NS00014813);METACYC:(CPD0-1118);CHEBI:(16389 46234);DSSTox:(DTXSID10223001);LOTUS:(Q27097877);YMDB:(YMDB00088);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139384391790 251.128 370 6.168 731124994955758754 731117671788978746 3112 +1 1 0.139 0.139 -128.354 1.000 0.333 132.563 C14H16O3 [M + H]+ C14H17O3+ OMNGEVNATYFZGG InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3 6-[2-(cyclohexa-1,5-dien-1-yl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one COC1=CC(=O)OC(C1)C=CC2=CCCC=C2 2.300 5281052;441299;57417017 COCONUT:(CNP0050133);NORMAN:(NS00069808);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5281052 441299 57417017);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 103022658 233.118 370 6.168 731125012022381936 731117671747035702 3111 +1 2 0.147 0.147 -624.546 0.431 0.246 107.122 C38H49N3O11 [M + Na]+ C38H49N3NaO11+ JSLCSRSBHPTWFQ InChI=1S/C38H49N3O11/c1-3-40-28(35-25(7-8-27(35)38(47)48)22-10-12-41-34(39)17-22)19-50-33-16-23(15-32(49-2)36(33)46)37-26(11-13-42)30(45)18-24(52-37)6-4-21-5-9-29(44)31(14-21)51-20-43/h5,7-10,12,14-17,24-28,30,35,37,40,42-46H,3-4,6,11,13,18-20H2,1-2H3,(H2,39,41)(H,47,48) 4-(2-aminopyridin-4-yl)-5-[1-(ethylazaniumyl)-2-[2-hydroxy-5-(4-hydroxy-6-{2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl}-3-(2-hydroxyethyl)oxan-2-yl)-3-methoxyphenoxy]ethyl]cyclopent-2-ene-1-carboxylate CCNC(COC1=CC(=CC(=C1O)OC)C2C(C(CC(O2)CCC3=CC(=C(C=C3)O)OCO)O)CCO)C4C(C=CC4C(=O)O)C5=CC(=NC=C5)N 0.500 162805898;162805899;162805900 COCONUT:(CNP0040019);SUPERNATURAL:(SN0173997);PUBCHEM:(162805898 162805899 162805900) 3145730 746.324 370 6.169 731125143476064019 731117671864476226 3114 +1 1 0.938 0.938 -10.007 1.000 0.499 174.876 C22H28O7 [M + H]+ C22H29O7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 405.192 370 6.169 731125006334905590 731117671939973706 3116 +1 1 0.048 0.048 -921.269 0.995 0.975 58.969 C34H48O17 [M + Na]+ C34H48NaO17+ IGJZDFGUTCEARG InChI=1S/C34H48O17/c1-12-7-15(48-29-21(39)20(38)19(37)16(10-35)49-29)26(41)32(5)14(12)9-17-33-11-47-34(30(44)46-6,27(42)22(40)24(32)33)25(33)23(28(43)50-17)51-18(36)8-13(2)31(3,4)45/h7-8,14-17,19-27,29,35,37-42,45H,9-11H2,1-6H3 Javanicoside K CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O -1.964 42621229;162913842;162913843;162913844;11320120;11479645;72800018 COCONUT:(CNP0182903);TeroMol:(TKC172309 TKC172310 TKC065773);SUPERNATURAL:(SN0144967);PUBCHEM:(42621229 162913842 162913843 162913844 11320120 11479645 72800018);LOTUS:(Q105112675 Q105112672 Q105112673 Q105112674);KNAPSACK:(IGJZDFGUTCEARG-UHFFFAOYSA-N) 279969810 751.279 370 6.169 731125046377926108 731117671981916750 3117 +1 1 0.224 0.224 -100.344 1.000 1.000 118.099 C13H12O2 [M + H]+ C13H13O2+ IIAMKOZZCOLBFH InChI=1S/C13H12O2/c1-9-5-10(2)7-11(6-9)13-4-3-12(8-14)15-13/h3-8H,1-2H3 5-(3,5-dimethylphenyl)furan-2-carbaldehyde CC1=CC(=CC(=C1)C2=CC=C(O2)C=O)C 3.511 43155818 COCONUT:(CNP0029594);PUBCHEM:(43155818) 2097154 201.091 370 6.169 731125147095748385 731117671902224966 3115 +1 1 0.044 0.044 -183.658 1.000 0.998 65.096 C19H30O10 [M + Na]+ C19H30NaO10+ PKWMURGVCHGUKQ InChI=1S/C19H30O10/c1-19(2,25)6-5-9-16(27-4)10(21)7-11(26-3)17(9)29-18-15(24)14(23)13(22)12(8-20)28-18/h7,12-15,18,20-25H,5-6,8H2,1-4H3 2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-3,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CC(C)(CCC1=C(C(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)O)OC)O 0.325 163048847;163048848;129716155 COCONUT:(CNP0331755);SUPERNATURAL:(SN0288137);PUBCHEM:(163048847 163048848 129716155) 3145730 441.174 370 6.171 731125014366997908 731117672019665490 3118 +1 2 0.283 0.283 -149.662 0.022 0.461 183.578 C19H30O10 [M + H3N + H]+ C19H34NO10+ WJCBCORBKKAWBG InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21) 3-oxo-3-[(3,4,5-trihydroxy-6-{[6-hydroxy-6-methyl-3-(propan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-2-yl)methoxy]propanoic acid CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O -1.000 163040300;163040301 COCONUT:(CNP0321041);TeroMol:(TKC021239);SUPERNATURAL:(SN0411659);PUBCHEM:(163040300 163040301);LOTUS:(Q105306675) 279969794 436.219 370 6.172 731125025024724396 731117672061608534 3119 +1 1 0.048 0.048 -695.960 0.947 0.915 85.151 C27H33N3O7 [M + Na]+ C27H33N3NaO7+ NRXNVCXZMSGLOR InChI=1S/C27H33N3O7/c1-17(7-8-18-9-10-29-22(13-18)30-16-28-2)19(15-32)14-26-23(33)20-5-3-4-6-21(20)24(34)27(26,37-26)25(35)36-12-11-31/h3-6,9,13,28-32H,7-8,10-12,14-16H2,1-2H3 CC(=C(CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C(=O)OCCO)CO)CCC4=CCNC(=C4)NCNC 1.900 163152035;163152036 COCONUT:(CNP0459032);SUPERNATURAL:(SN0253633);PUBCHEM:(163152035 163152036) 3145730 534.219 370 6.175 731125057186647564 731117672103551578 3120 +1 1 0.947 0.954 -20.019 1.000 0.999 161.030 C20H26O6 [M - H4O2 + H]+ C20H23O4+ PUETUDUXMCLALY InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3 Secoisolariciresinol COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O 2.500 102217105;6336781;586372;71752174;71752175;131699063;65373;13391411;13391412;11552274;11646293 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0013692 HMDB0252297);BloodExposome:(586372 65373);SUPERNATURAL:(SN0295299 SN0295300);MESH:(65373);FooDB:(FDB001441 FDB012660 FDB021314);PUBCHEM:(102217105 6336781 586372 71752174 71752175 131699063 65373 13391411 13391412 11552274 11646293);COCONUT:(CNP0283362);NORMAN:(NS00028683);METACYC:(5-Methoxyfurocoumarins 7-hydroxyisoflavones Aliphatic-N-Acetyl-Diamines Blood-Group-SubstanceA CPD-20975 CPD-8909 CPD-8910 Dipeptides-With-Proline-Carboxy Diterpene-Derivatives Galactosyl-Inositols GIPC-38-1-3s Heparan-glucuronate-terminal NCCS Polypyrroles);PLANTCYC:(CPD-8909 CPD-8910);CHEBI:(67247 65004);KEGG:(C20456 C18167);DSSTox:(DTXSID50183615 DTXSID60342978 DTXSID90869966);LOTUS:(Q4413253 Q105215043 Q27135717 Q82114052);PUBCHEMANNOTATIONDRUG;PUBMED;KNAPSACK:(PUETUDUXMCLALY-UHFFFAOYSA-N) 138302327166 327.160 371 6.178 731125026396261822 731117672141300318 3121 +1 1 0.230 0.230 -97.574 1.000 1.000 148.093 C12H15NO2 [M + H]+ C12H16NO2+ CMRKJTJJYWFOMO InChI=1S/C12H15NO2/c14-11-6-7-12(15)13(11)9-8-10-4-2-1-3-5-10/h4,6-7H,1-3,5,8-9H2 N-[2-(cyclohex-1-enyl)ethyl]maleimide C1CCC(=CC1)CCN2C(=O)C=CC2=O 1.500 1516404 PUBCHEM:(1516404) 2 206.118 371 6.180 731125071359200824 731117672179049058 3122 +1 1 0.021 0.021 -531.885 1.000 0.990 48.996 C20H27NO7 [M + Na]+ C20H27NNaO7+ IOQLWCYQODTART InChI=1S/C20H27NO7/c1-6-23-12-10-8-7-9-11(12)21-17(22)15-13-14(26-19(2,3)25-13)16-18(24-15)28-20(4,5)27-16/h7-10,13-16,18H,6H2,1-5H3,(H,21,22) N-(2-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecane-8-carboxamide CCOC1=CC=CC=C1NC(=O)C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C 1.900 124766575;6617993;7459953;7459955;7459956;7459958;124302379;162934995;100870719;3145144;25766972 COCONUT:(CNP0205048);SUPERNATURAL:(SN0151149);PUBCHEM:(124766575 6617993 7459953 7459955 7459956 7459958 124302379 162934995 100870719 3145144 25766972) 3145730 416.169 371 6.180 731124997149379773 731117672254546538 3124 +1 3 0.095 0.095 -321.046 0.015 0.011 19.035 C21H32N6O3 [M + Na]+ C21H32N6NaO3+ FSXIBBYWVGWQJL InChI=1S/C21H32N6O3/c1-14(2)7-8-27-16(22-18-17(27)20(29)24(4)21(30)23(18)3)13-25-9-11-26(12-10-25)19(28)15-5-6-15/h14-15H,5-13H2,1-4H3 CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4CC4 0.800 92044412 MESH:(92044412);PUBCHEM:(92044412);PUBMED 70 439.245 371 6.181 731125058138754585 731117672309072494 3125 +1 1 0.287 0.287 -203.189 1.000 1.000 195.661 C18H14N2O5 [M + H]+ C18H15N2O5+ HFUQJPPUIVSWAP InChI=1S/C18H14N2O5/c1-2-24-18(21)15-11-12(19-16-6-4-3-5-14(15)16)7-8-13-9-10-17(25-13)20(22)23/h3-11H,2H2,1H3 Ethyl 2-[2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate CCOC(=O)C1=CC(=NC2=CC=CC=C21)C=CC3=CC=C(O3)[N+](=O)[O-] 4.000 5378386;202607 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5378386 202607) 67108866 339.098 371 6.181 731125011523259749 731117672405541494 3127 +1 1 -Infinity -Infinity -307.096 0.999 0.164 135.195 C18H37NO10 [M + H]+ C18H38NO10+ DLUXGLAGLRDJAN InChI=1S/C18H37NO10/c1-4-9(2)5-12(22)14(23)11(19-8-28-10(3)21)7-27-18-17(26)16(25)15(24)13(6-20)29-18/h9-26H,4-8H2,1-3H3 (2S,5R)-2-[3,4-dihydroxy-2-(1-hydroxyethoxymethylamino)-6-methyloctoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CCC(C)CC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NCOC(C)O)O)O -1.600 91234039 PUBCHEM:(91234039) 2 428.250 371 6.181 731125170709679993 731117672346821234 3126 +1 1 0.089 0.089 -283.381 0.998 0.329 56.529 C14H17NO2 [M - H2O + H]+ C14H16NO+ RQGMGBHZMJFENP InChI=1S/C14H17NO2/c1-12(11-15-7-9-17-10-8-15)14(16)13-5-3-2-4-6-13/h2-6H,1,7-11H2 2-[(Morpholin-4-yl)methyl]-1-phenylprop-2-en-1-one C=C(CN1CCOCC1)C(=O)C2=CC=CC=C2 1.700 341039 BloodExposome:(341039);PUBCHEM:(341039);DSSTox:(DTXSID30321255);PUBMED:(null) 137443147842 214.123 371 6.181 731125007152794886 731117672447484538 3128 +1 1 -Infinity -Infinity -594.213 0.978 0.947 170.666 C27H39N7O16 [M + H]+ C27H40N7O16+ MLZQARCBMVJBPD InChI=1S/C27H39N7O16/c1-11(35)22-27(50)29-10-16(36)30-12(2-5-18(38)39)23(46)28-9-17(37)31-15(8-21(44)45)26(49)33-13(3-6-19(40)41)24(47)32-14(25(48)34-22)4-7-20(42)43/h11-15,22,35H,2-10H2,1H3,(H,28,46)(H,29,50)(H,30,36)(H,31,37)(H,32,47)(H,33,49)(H,34,48)(H,38,39)(H,40,41)(H,42,43)(H,44,45) cyclo[Asp-Glu-Glu-Thr-Gly-Glu-Gly] CC(C1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)O -5.000 71563378 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(71563378) 16777218 718.254 371 6.181 731125175935782814 731117672489427582 3129 +1 1 0.086 0.086 -155.503 1.000 0.498 101.918 C14H17NO2 [M + H]+ C14H18NO2+ WVZSZJNNQOOXKG InChI=1S/C14H17NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h2-7,12H,1,8-11H2 1-[(E)-3-cyclohexa-2,5-dien-1-ylprop-2-enoyl]piperidin-4-one C1CN(CCC1=O)C(=O)C=CC2C=CCC=C2 1.300 145823012 PUBCHEM:(145823012) 2 232.134 371 6.182 731125007802912046 731117672527176322 3130 +1 1 0.055 0.055 -382.859 1.000 0.999 91.283 C19H30N2O6 [M + H]+ C19H31N2O6+ CZEYUDUKGMWXNS InChI=1S/C19H30N2O6/c1-5-25-18(24)21-10-7-19(8-11-21)15(14(4)17(23)27-19)16(22)20-9-6-12-26-13(2)3/h13H,5-12H2,1-4H3,(H,20,22) Ethyl 4-{[(3-isopropoxypropyl)amino]carbonyl}-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate CCOC(=O)N1CCC2(CC1)C(=C(C(=O)O2)C)C(=O)NCCCOC(C)C 1.200 46275325 SUPERNATURAL:(SN0059553);PUBCHEM:(46275325) 1048578 383.218 371 6.185 731125005869337835 731117672564925062 3131 +1 1 0.201 0.201 -284.972 1.000 1.000 92.731 C17H23NO6 [M + H]+ C17H24NO6+ VEPJDXJBPAPOJL InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3 Ethyl 3-(((benzyloxy)carbonyl)-(2-ethoxy-2-oxoethyl)amino)propanoate CCOC(=O)CCN(CC(=O)OCC)C(=O)OCC1=CC=CC=C1 2.100 54758795 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(54758795);DSSTox:(DTXSID80716536) 137506062338 338.160 371 6.188 731125007345732889 731117672606868106 3132 +1 1 0.667 0.667 -175.405 0.999 0.972 15.436 C17H23NO6 [M + Na]+ C17H23NNaO6+ VEPJDXJBPAPOJL InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3 Ethyl 3-(((benzyloxy)carbonyl)-(2-ethoxy-2-oxoethyl)amino)propanoate CCOC(=O)CCN(CC(=O)OCC)C(=O)OCC1=CC=CC=C1 2.100 54758795 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(54758795);DSSTox:(DTXSID80716536) 137506062338 360.142 371 6.190 731125009786817860 731117672644616846 3133 +1 1 0.097 0.097 -131.055 1.000 1.000 171.119 C17H29NO [M + H]+ C17H30NO+ VLQDPPUNLYEXNP InChI=1S/C17H29NO/c1-13(2)15-7-9-17(12-18,10-8-15)16(3,19)11-14-5-4-6-14/h13-15,19H,4-11H2,1-3H3 1-(1-Cyclobutyl-2-hydroxypropan-2-yl)-4-propan-2-ylcyclohexane-1-carbonitrile CC(C)C1CCC(CC1)(C#N)C(C)(CC2CCC2)O 4.500 116225966 PUBCHEM:(116225966) 2 264.232 372 6.194 731125171582095236 731117672686559890 3134 +1 1 0.722 0.722 -228.444 0.999 1.000 103.927 C38H52N6O9 [M + H]+ C38H53N6O9+ CNYQQQAADSUMAW InChI=1S/C38H52N6O9/c1-22(2)18-27(40-33(47)26(39)21-31(45)46)34(48)41-28(19-24-12-7-5-8-13-24)35(49)43-32(23(3)4)36(50)42-29(20-25-14-9-6-10-15-25)37(51)44-17-11-16-30(44)38(52)53/h5-10,12-15,22-23,26-30,32H,11,16-21,39H2,1-4H3,(H,40,47)(H,41,48)(H,42,50)(H,43,49)(H,45,46)(H,52,53) (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carboxylic acid CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)O)NC(=O)C(CC(=O)O)N 2.393 71594059 PUBCHEM:(71594059) 2 737.388 372 6.201 731125211721584702 731117672728502934 3135 +1 1 0.023 0.023 -287.318 1.000 0.998 53.789 C14H17NO4 [M + H]+ C14H18NO4+ GEFXJJJQUSEHLV InChI=1S/C14H17NO4/c1-3-18-12(19-4-2)9-15-13(16)10-7-5-6-8-11(10)14(15)17/h5-8,12H,3-4,9H2,1-2H3 Phthalimidoacetaldehyde diethyl acetal CCOC(CN1C(=O)C2=CC=CC=C2C1=O)OCC 1.670 315286 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(315286);DSSTox:(DTXSID00311188) 137506062338 264.123 372 6.204 731125009182838073 731117672766251674 3136 +1 1 0.438 0.438 -121.917 1.000 1.000 61.413 C15H17NO4 [M + H]+ C15H18NO4+ WITBLCUQUNCENK InChI=1S/C15H17NO4/c17-13-4-1-11(2-5-13)3-6-14(18)16-9-7-12(8-10-16)15(19)20/h1-6,12,17H,7-10H2,(H,19,20) 1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid C1CN(CCC1C(=O)O)C(=O)C=CC2=CC=C(C=C2)O 1.500 43354135 PUBCHEM:(43354135) 2 276.124 372 6.205 731125010231414095 731117672804000414 3137 +1 1 0.198 0.198 -214.109 1.000 1.000 91.710 C29H34N2O10 [M + H]+ C29H35N2O10+ MBVSDQCDTCQJQQ InChI=1S/C29H34N2O10/c1-5-6-11-41-15(33)10-8-13-7-9-14(32)18-16(13)12(2)17-19(23(18)34)26(37)29(40)21(24(17)35)22(31(3)4)25(36)20(27(29)38)28(30)39/h7-10,12,17,21-22,24,32,34-35,38,40H,5-6,11H2,1-4H3,(H2,30,39) butyl (E)-3-[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate CCCCOC(=O)C=CC1=C2C(C3C(C4C(C(=O)C(=C(C4(C(=O)C3=C(C2=C(C=C1)O)O)O)O)C(=O)N)N(C)C)O)C 2.100 118504995;137476138;60129439;54748769 PUBCHEM:(118504995 137476138 60129439 54748769) 2 571.230 373 6.210 731125289341374846 731117672879497894 3139 +1 1 0.632 0.632 -226.673 1.000 1.000 52.803 C16H21NO6 [M + H]+ C16H22NO6+ HJGDKFIOFMQDOU InChI=1S/C16H21NO6/c1-21-12-7-10(8-13(22-2)15(12)23-3)9-14(18)17-6-4-5-11(17)16(19)20/h7-8,11H,4-6,9H2,1-3H3,(H,19,20) 1-[2-(3,4,5-Trimethoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid COC1=CC(=CC(=C1OC)OC)CC(=O)N2CCCC2C(=O)O 1.300 69550186;119371172;18624658 PUBCHEM:(69550186 119371172 18624658) 2 324.145 373 6.210 731125068154752546 731117673999377066 3140 +1 1 0.015 0.015 -667.809 1.000 0.989 69.983 C24H35N5O10 [M + Na]+ C24H35N5NaO10+ YKFLNSYWPDARTR InChI=1S/C24H35N5O10/c30-21(31)14-25-5-6-26(15-22(32)33)8-10-28(17-24(36)37)13-19(12-27(9-7-25)16-23(34)35)11-18-1-3-20(4-2-18)29(38)39/h1-4,19H,5-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37) 12-(4-Nitrobenzyl)-1,4,7,10-tetraazacyclotridecane-1,4,7,10-tetraacetic acid C1CN(CCN(CC(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O -8.500 131043 MESH:(131043);PUBCHEM:(131043);DSSTox:(DTXSID90156005);PUBMED:(null) 137438953542 576.230 373 6.218 731125044821839302 731117674041320110 3141 +1 1 0.843 0.843 -59.340 1.000 0.936 70.055 C15H16N2O2 [M + H]+ C15H17N2O2+ PTRJRRLUUPHYFO InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)8-10-17-15(18)13-3-2-9-16-11-13/h2-7,9,11H,8,10H2,1H3,(H,17,18) N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide COC1=CC=C(C=C1)CCNC(=O)C2=CN=CC=C2 2.290 790423 COCONUT:(CNP0139944);SUPERNATURAL:(SN0294915);PUBCHEM:(790423);PUBMED 3145794 257.129 373 6.219 731125045631339985 731117674079068850 3142 +1 2 0.184 0.184 -282.984 0.271 0.591 48.809 C28H32O5 [M + Na]+ C28H32NaO5+ KEGGSNBDOKNEDU InChI=1S/C28H32O5/c1-20(2)9-13-24-17-23(11-15-26(29)30)18-25(28(24)32)14-10-21(3)19-33-27(31)16-12-22-7-5-4-6-8-22/h4-11,15,17-18,32H,12-14,16,19H2,1-3H3,(H,29,30) 3-(4-hydroxy-3-{3-methyl-4-[(3-phenylpropanoyl)oxy]but-2-en-1-yl}-5-(3-methylbut-2-en-1-yl)phenyl)prop-2-enoic acid CC(=CCC1=C(C(=CC(=C1)C=CC(=O)O)CC=C(C)COC(=O)CCC2=CC=CC=C2)O)C 6.600 85226776;10671160 COCONUT:(CNP0317061);SUPERNATURAL:(SN0183276);PUBCHEM:(85226776 10671160) 3145730 471.213 373 6.221 731125013301644680 731117674121011894 3143 +1 1 0.668 0.784 -69.224 1.000 1.000 116.304 C28H32O15 [M + H]+ C28H33O15+ VGGSULWDCMWZPO InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3 Spinosin COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O -1.100 14730432;14730433;23451489;137705339;162910203;162910204;155692;117933643;122173263 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258422);BloodExposome:(14730433 155692);LIPIDMAPS:(LMPK12110988);SUPERNATURAL:(SN0389474);MESH:(155692);PUBCHEM:(14730432 14730433 23451489 137705339 162910203 162910204 155692 117933643 122173263);COCONUT:(CNP0178975);CHEBI:(81360);KEGG:(C17834);DSSTox:(DTXSID50222396);LOTUS:(Q27155298 Q105285804);PUBMED:(null);KNAPSACK:(VGGSULWDCMWZPO-UHFFFAOYSA-N) 139878990206 609.182 373 6.223 731125098303409820 731117674158760634 3144 +1 1 0.428 0.428 -67.694 1.000 1.000 311.323 C15H20O3 [M + H]+ C15H21O3+ AVFIYMSJDDGDBQ InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3 Tomentosin CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2 1.900 118701094;101423111;14109627;162903757;162903758;540288;155173;26183541;26183542;26183543;26183544;44453629 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0256134);TeroMol:(TKC135298 TKC135304 TKC043286 TKC040151 TKC135302 TKC135303 TKC135305 TKC135299 TKC135306);BloodExposome:(540288);SUPERNATURAL:(SN0016273);MESH:(155173 44453629);PUBCHEM:(118701094 101423111 14109627 162903757 162903758 540288 155173 26183541 26183542 26183543 26183544 44453629);GNPS:(CCMSLIB00000848974);COCONUT:(CNP0172039);NORMAN:(NS00094046 NS00094050 NS00097069);CHEBI:(9631 181311);KEGG:(C09562);DSSTox:(DTXSID10955274);LOTUS:(Q104919448 Q104919445 Q104919430 Q104919449 Q104252433 Q104397933 Q27108453);PUBMED:(null);KNAPSACK:(AVFIYMSJDDGDBQ-UHFFFAOYSA-N) 137740161406 249.149 373 6.223 731125101247811239 731117674196509374 3145 +1 1 0.356 0.477 -71.939 1.000 0.999 72.050 C28H32O14 [M + H]+ C28H33O14+ AOXGLIJSZLOQNZ InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3 Margaritene CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)CO)O)O)O)O)O -0.600 95224454;95224451;95224452;95224453;124870810;124870811;124870812;163050081;163050082;163050083;163050084;163050085;70698254;45360149;44257875 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0333342);HMDB:(HMDB0037540);CHEBI:(70626 176170);LIPIDMAPS:(LMPK12110436);SUPERNATURAL:(SN0011400);FooDB:(FDB016622);PUBCHEM:(95224454 95224451 95224452 95224453 124870810 124870811 124870812 163050081 163050082 163050083 163050084 163050085 70698254 45360149 44257875);DSSTox:(DTXSID001318266);LOTUS:(Q27138959 Q104916021);GNPS:(CCMSLIB00000847182 CCMSLIB00000847203);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(AOXGLIJSZLOQNZ-UHFFFAOYSA-N) 140445225018 593.187 373 6.225 731125295653802377 731117674234258114 3146 +1 1 0.538 0.824 -54.439 1.000 1.000 171.411 C30H26O13 [M + H]+ C30H27O13+ QOUGAWSKIQDRKY InChI=1S/C30H26O13/c31-12-22-26(38)28(40)30(43-23(37)8-3-13-1-5-15(32)6-2-13)29(42-22)25-19(36)11-21-24(27(25)39)18(35)10-20(41-21)14-4-7-16(33)17(34)9-14/h1-11,22,26,28-34,36,38-40H,12H2 Isoorientin 2''-O-(E)-P-Coumarate C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O 2.200 101429565;163047974;163047975;74977568;44257940 COCONUT:(CNP0330642);LIPIDMAPS:(LMPK12110503);SUPERNATURAL:(SN0311188);PUBCHEM:(101429565 163047974 163047975 74977568 44257940);KNAPSACK:(QOUGAWSKIQDRKY-UHFFFAOYSA-N) 2150629394 595.146 374 6.226 731125636436811215 731117674276201158 3147 +1 1 0.043 0.043 -190.450 1.000 1.000 31.332 C14H17NO5 [M + K]+ C14H17KNO5+ URWRZINHVXQRPF InChI=1S/C14H17NO5/c1-5-6-20-14-12(18-3)8-11(9-13(14)19-4)7-10(2)15(16)17/h5,7-9H,1,6H2,2-4H3 1,3-Dimethoxy-5-(2-nitroprop-1-enyl)-2-prop-2-enoxybenzene CC(=CC1=CC(=C(C(=C1)OC)OCC=C)OC)[N+](=O)[O-] 3.100 86212881 PUBCHEM:(86212881) 2 318.075 374 6.236 731125102891978418 731117674313949898 3148 +1 1 0.052 0.057 -289.838 1.000 1.000 73.677 C14H17NO5 [M + H]+ C14H18NO5+ DASASTQVDLGJGI InChI=1S/C14H17NO5/c1-3-20-12(17)8-9(2)15-13(14(18)19)10-4-6-11(16)7-5-10/h4-7,13,16H,3,8H2,1-2H3,(H,18,19) (2R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)acetic acid CCOC(=O)CC(=NC(C1=CC=C(C=C1)O)C(=O)O)C 1.600 20843462;16205969 NORMAN:(NS00062930);PUBCHEM:(20843462 16205969) 262146 280.119 374 6.237 731125176875306921 731117674351698638 3149 +1 1 0.040 0.238 -346.780 1.000 1.000 78.489 C16H24N2O5 [M + H]+ C16H25N2O5+ ZRYGVUNFLKWGQH InChI=1S/C16H24N2O5/c1-16(2,3)23-14(20)17-9-13(10-19)18-15(21)22-11-12-7-5-4-6-8-12/h4-8,13,19H,9-11H2,1-3H3,(H,17,20)(H,18,21) tert-butyl N-(2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropyl)carbamate CC(C)(C)OC(=O)NCC(CO)NC(=O)OCC1=CC=CC=C1 1.500 22467359;51340611;10734767 COCONUT:(CNP0349202);PUBCHEM:(22467359 51340611 10734767) 2097154 325.177 374 6.238 731125104804581053 731117674389447378 3150 +1 1 0.103 0.103 -203.976 0.927 0.999 18.776 C15H13N5O [M + Na]+ C15H13N5NaO+ SOFBJAGASYHSSD InChI=1S/C15H13N5O/c1-16-13-10-12(20(2)8-17-10)11-15(19-13)21-14(18-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,19) N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine CNC1=NC2=C(C3=C1N=CN3C)N=C(O2)C4=CC=CC=C4 2.500 11161778 PUBCHEMANNOTATIONBIO;PUBCHEM:(11161778);PUBMED 16777282 302.101 374 6.238 731125180364967860 731117674427196118 3151 +1 1 0.698 0.784 -47.924 1.000 1.000 272.337 C11H14O4 [M + H]+ C11H15O4+ VSDWHZGJGWMIRN InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3 3-Methyl-1-(2,4,6-Trihydroxyphenyl)-1-Butanone CC(C)CC(=O)C1=C(C=C(C=C1O)O)O 2.400 441269 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033798);SUPERNATURAL:(SN0398654);FooDB:(FDB011960);PUBCHEM:(441269);GNPS:(CCMSLIB00000848342);COCONUT:(CNP0210081);METACYC:(3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN);PLANTCYC:(3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN);CHEBI:(15951);KEGG:(C07350);DSSTox:(DTXSID70331570);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138029439338 211.097 374 6.238 731125186916470719 731117674469139162 3152 +1 1 0.681 0.744 -105.250 1.000 0.985 179.910 C18H21NO4 [M + H]+ C18H22NO4+ WQTCGADWPORGNB InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3 1-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O 2.500 134820356;134820357;25200633;440632;441068 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0211079);METACYC:(CPD-21508);CHEBI:(28594 57996 17048);SUPERNATURAL:(SN0417464);KEGG:(C06518 C05317);PUBCHEM:(134820356 134820357 25200633 440632 441068);LOTUS:(Q105310959 Q27102188);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 321915234 316.155 374 6.238 731128251983836228 731117674506887902 3153 +1 1 0.030 0.030 -208.867 1.000 0.996 44.052 C14H15NO3 [M + H]+ C14H16NO3+ FOZBCODUKDOBMC InChI=1S/C14H15NO3/c1-11(2)9-17-13-6-4-3-5-12(13)10-18-14(16)7-8-15/h3-6H,1,7,9-10H2,2H3 Cyanoacetic acid 2-(2-methyl-2-propenyloxy)benzyl ester CC(=C)COC1=CC=CC=C1COC(=O)CC#N 2.700 85916096 PUBCHEM:(85916096) 2 246.113 374 6.238 731128252747199579 731117674544636642 3154 +1 1 0.042 0.042 -309.683 1.000 0.985 97.371 C25H38O11 [M + H]+ C25H39O11+ PQAFJMDEBILOPV InChI=1S/C25H38O11/c1-13(7-9-26)5-4-6-14(2)22(31)34-16-11-25(3,32)18-15(16)8-10-33-23(18)36-24-21(30)20(29)19(28)17(12-27)35-24/h6-8,10,15-21,23-24,26-30,32H,4-5,9,11-12H2,1-3H3 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-5-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate CC(=CCO)CCC=C(C)C(=O)OC1CC(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)(C)O 0.200 162960666;6440775;78410097 COCONUT:(CNP0231816);TeroMol:(TKC179827 TKC021554);SUPERNATURAL:(SN0292130);PUBCHEM:(162960666 6440775 78410097) 11534338 515.250 375 6.246 731125655042743814 731117674582385382 3155 +1 1 0.064 0.064 -216.056 1.000 0.983 48.680 C13H13NO2 [M + H]+ C13H14NO2+ DBBYYRWVNDQECM InChI=1S/C13H13NO2/c15-13(14-16)11-7-2-1-4-8-12-9-5-3-6-10-12/h1-11,16H,(H,14,15) C1=CC=C(C=C1)C=CC=CC=CC(=O)NO 2.400 10220017;71362968 PUBCHEMANNOTATIONBIO:(null);CHEBI:(156510);MESH:(10220017);PUBCHEM:(10220017 71362968);DSSTox:(DTXSID2040997);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137489285222 216.102 375 6.247 731125074504928846 731117674620134122 3156 +1 1 0.266 0.602 -213.378 1.000 1.000 180.802 C20H27NO4 [M + H]+ C20H28NO4+ HXLAFSUPPDYFEO InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 Bevantolol, (S)- CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O 3.474 134229286;13591018;36688219;36690918;36690919;2372 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00068610);HMDB:(HMDB0015409);BloodExposome:(2372 36690919 39324);CHEBI:(59185 31282 59186 59184 238698 59187);MESH:(2372);PUBCHEM:(134229286 13591018 36688219 36690918 36690919 2372);DSSTox:(DTXSID5048633 DTXSID70860597);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741678 346.201 375 6.248 731125077260586585 731117674657882862 3157 +1 1 0.103 0.103 -567.969 0.987 0.987 116.318 C34H41NO12S [M + H]+ C34H42NO12S+ PTLQDKFYOYMVQN InChI=1S/C34H41NO12S/c1-17-25(46-19(3)37)14-23-22(28(17)40)12-11-20-13-21(9-7-5-6-8-10-27(38)39)34(31(44)33(20,23)4)29(41)26(47-32(34)45)16-48-15-24(30(42)43)35-18(2)36/h5-12,17,20-26,28,40H,13-16H2,1-4H3,(H,35,36)(H,38,39)(H,42,43) Lucensimycin E CC1C(CC2C(C1O)C=CC3C2(C(=O)C4(C(C3)C=CC=CC=CC(=O)O)C(=O)C(OC4=O)CSCC(C(=O)O)NC(=O)C)C)OC(=O)C 2.600 42642318;42642426;101465278;74834978;162859371;162859372;162859373;162859374;139583854;139586702;45272230;45273081 COCONUT:(CNP0122344);CHEBI:(66592);SUPERNATURAL:(SN0294732);PUBCHEM:(42642318 42642426 101465278 74834978 162859371 162859372 162859373 162859374 139583854 139586702 45272230 45273081);LOTUS:(Q110187119 Q27135207 Q75068339 Q77512563 Q105214717);PUBMED:(null);KNAPSACK:(PTLQDKFYOYMVQN-UHFFFAOYSA-N) 271581298 688.243 375 6.248 731125172173492115 731117674699825906 3158 +1 1 0.047 0.047 -279.131 1.000 1.000 59.323 C17H22N2O3 [M + H]+ C17H23N2O3+ KUJQEQAVMNFFAO InChI=1S/C17H22N2O3/c20-17(16-13-14-5-1-2-6-15(14)22-16)18-7-3-4-8-19-9-11-21-12-10-19/h1-2,5-6,13H,3-4,7-12H2,(H,18,20) N-(4-morpholinobutyl)benzofuran-2-carboxamide C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2 1.945 2777 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(92019);MESH:(2777);PUBCHEM:(2777);DSSTox:(DTXSID50587891 DTXSID601024592);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137556394086 303.171 375 6.250 731125079051554415 731117674737574646 3159 +1 1 0.233 0.233 -140.141 1.000 1.000 246.290 C14H16O4 [M + H]+ C14H17O4+ IKGSJDIGQRJKDN InChI=1S/C14H16O4/c1-9(15)6-7-11-10(2)14(18-5)13(17-4)8-12(11)16-3/h8H,1-5H3 Antrocamphin B CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=O)C 2.500 16737473 COCONUT:(CNP0176944);SUPERNATURAL:(SN0147877);PUBCHEM:(16737473);DSSTox:(DTXSID201031416);LOTUS:(Q16829067);PUBMED:(null);KNAPSACK:(IKGSJDIGQRJKDN-UHFFFAOYSA-N) 137710534738 249.113 375 6.250 731125662789623346 731117674871792378 3160 +1 1 0.367 0.575 -77.555 1.000 1.000 67.487 C13H15NO2 [M + H]+ C13H16NO2+ AXICCPYRMWRPMS InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2 (Z)-1-Morpholino-3-phenyl-2-propene-1-one C1COCCN1C(=O)C=CC2=CC=CC=C2 1.553 691098;1712085;27964 NORMAN:(NS00052709);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(691098 1712085 27964);DSSTox:(DTXSID701271475);PUBMED:(null) 137506324546 218.118 375 6.253 731125663322299977 731117674917929726 3161 +1 2 0.003 0.003 -913.397 0.069 1.000 93.263 C34H43N7O7 [M + Na]+ C34H43N7NaO7+ NWUGCRGBNDMQBH InChI=1S/C34H43N7O7/c1-23-15-30(46-4)31(18-27(23)35-19-26-7-5-9-41(26)22-42)48-12-6-8-32(43)36-24-16-28(38(2)20-24)33(44)37-25-17-29(39(3)21-25)34(45)40-10-13-47-14-11-40/h15-22,26H,5-14H2,1-4H3,(H,36,43)(H,37,44) 4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[1-methyl-5-(morpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide CC1=CC(=C(C=C1N=CC2CCCN2C=O)OCCCC(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)N5CCOCC5)C)C)OC 1.200 129237508 PUBCHEM:(129237508) 2 684.308 375 6.254 731125087549214330 731117674993427206 3163 +1 1 0.036 0.036 -395.238 0.997 0.999 49.562 C28H32N8O7S [M + H]+ C28H33N8O7S+ ZSGKCAAPOSUWKH InChI=1S/C28H32N8O7S/c1-35-10-15-12-36(13-16(15)11-35)27(39)20-9-29-26(44-20)17-4-3-5-18(23(17)43-2)30-19-8-21(31-24(37)14-6-7-14)33-34-22(19)25(38)32-28(40,41)42/h3-5,8-9,14-16,40-42H,6-7,10-13H2,1-2H3,(H,32,38)(H2,30,31,33,37) 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-2-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide CN1CC2CN(CC2C1)C(=O)C3=CN=C(S3)C4=C(C(=CC=C4)NC5=CC(=NN=C5C(=O)NC(O)(O)O)NC(=O)C6CC6)OC 0.200 153575816 PUBCHEM:(153575816) 2 625.218 375 6.254 731125192822050784 731117674955678466 3162 +1 1 0.080 0.080 -645.076 1.000 1.000 84.948 C38H42N2O11 [M + H]+ C38H43N2O11+ QEPLBFUUNONBGE InChI=1S/C38H42N2O11/c1-21-13-29(43)27-14-24-15-31(51-48-20-38(47,36(46)33(45)30(44)19-41)16-22-7-9-26(42)10-8-22)37(2,25-5-3-4-6-25)50-34(24)32(35(27)49-21)40-17-23-11-12-39-28(23)18-40/h7-14,17-18,25,30-31,33,36,41,44-47H,3-6,15-16,19-20H2,1-2H3/p+1 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C4CCCC4)OOCC(CC5=CC=C(C=C5)O)(C(C(C(CO)O)O)O)O)[N+]6=CC7=NC=CC7=C6 3.934 SUPERNATURAL:(SN0303303) 1048576 703.287 375 6.256 731125160525909839 731117675031175946 3164 +1 1 0.043 0.044 -581.389 1.000 0.177 132.399 C25H35NO11 [M + H]+ C25H36NO11+ BYKVBEKLBKDRKU InChI=1S/C25H35NO11/c1-12(10-27)22(33)16(36-14(28)13-6-5-9-26-13)23(34)18(3)11-21(32)19(22,4)25(23,35)24(37-21)15(29)17(2,30)7-8-20(18,24)31/h5-6,9,12,15-16,26-27,29-35H,7-8,10-11H2,1-4H3 2,3,6,9,11,13,14-heptahydroxy-11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl 1H-pyrrole-2-carboxylate CC(CO)C1(C(C2(C3(CC4(C1(C2(C5(C3(CCC(C5O)(C)O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O -2.300 101131112;163001326;85285430;10839824 COCONUT:(CNP0275098);TeroMol:(TKC092844 TKC186272);SUPERNATURAL:(SN0038889);PUBCHEM:(101131112 163001326 85285430 10839824) 11534338 526.229 376 6.260 731125217669107797 731117675073118990 3165 +1 1 0.499 0.499 -41.504 1.000 0.970 68.047 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 376 6.262 731125091215036038 731117675110867730 3166 +1 1 0.058 0.058 -239.088 1.000 0.984 112.488 C19H31NO10 [M + H]+ C19H32NO10+ GPEJELUDKHFAIJ InChI=1S/C19H31NO10/c21-8-13-16(26)17(27)18(28)19(30-13)29-9-12(23)15(25)14(24)11(22)7-20-6-10-4-2-1-3-5-10/h1-5,11-28H,6-9H2 1-(benzylamino)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-2,3,4,5-tetrol C1=CC=C(C=C1)CNCC(C(C(C(COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O -3.500 53850145;53850146;57112614 PUBCHEM:(53850145 53850146 57112614) 2 434.203 376 6.263 731125232705687716 731117675152810774 3167 +1 1 0.493 0.493 -189.058 0.994 0.960 22.614 C27H36O11 [M + Na]+ C27H36NaO11+ CSOTXIVZTYBZSQ InChI=1S/C27H36O11/c1-33-18-7-5-15(10-21(18)35-3)26-17(11-28)16(13-36-26)8-14-4-6-19(20(9-14)34-2)37-27-25(32)24(31)23(30)22(12-29)38-27/h4-7,9-10,16-17,22-32H,8,11-13H2,1-3H3 2-(4-{[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol COC1=C(C=C(C=C1)C2C(C(CO2)CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)CO)OC 0.900 101095734;163029784 COCONUT:(CNP0308086);SUPERNATURAL:(SN0054441);PUBCHEM:(101095734 163029784);LOTUS:(Q104667889) 271581186 559.216 376 6.264 731125097619738257 731117675190559514 3168 +1 2 0.239 0.239 -134.917 0.108 0.395 165.279 C27H36O11 [M + H3N + H]+ C27H40NO11+ CSOTXIVZTYBZSQ InChI=1S/C27H36O11/c1-33-18-7-5-15(10-21(18)35-3)26-17(11-28)16(13-36-26)8-14-4-6-19(20(9-14)34-2)37-27-25(32)24(31)23(30)22(12-29)38-27/h4-7,9-10,16-17,22-32H,8,11-13H2,1-3H3 2-(4-{[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol COC1=C(C=C(C=C1)C2C(C(CO2)CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)CO)OC 0.900 101095734;163029784 COCONUT:(CNP0308086);SUPERNATURAL:(SN0054441);PUBCHEM:(101095734 163029784);LOTUS:(Q104667889) 271581186 554.261 376 6.265 731125128116522730 731117675232502558 3169 +1 2 0.022 0.022 -612.524 0.122 0.153 53.697 C30H39N5O7 [M + H]+ C30H40N5O7+ IBVJJXNUVGRLAB InChI=1S/C30H39N5O7/c1-6-34(7-2)18-20-39-26(36)22-10-14-24(15-11-22)41-29-31-28(38-5)32-30(33-29)42-25-16-12-23(13-17-25)27(37)40-21-19-35(8-3)9-4/h10-17H,6-9,18-21H2,1-5H3 Benzoic acid, 4,4'-((6-methoxy-1,3,5-triazine-2,4-diyl)bis(oxy))bis-, bis(2-(diethylamino)ethyl) ester CCN(CC)CCOC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)OC)OC3=CC=C(C=C3)C(=O)OCCN(CC)CC 5.300 55404 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(55404);DSSTox:(DTXSID50235103) 137506062338 582.292 376 6.265 731125135712407291 731117675274445602 3170 +1 1 0.522 0.522 -156.695 1.000 1.000 103.466 C20H23NO3 [M + H]+ C20H24NO3+ HIGPYKBZLWYMDX InChI=1S/C20H23NO3/c1-21(2,22)12-11-15-13-18(23-3)20(24-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3 Atherosperminine N-oxide C[N+](C)(CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC)[O-] 4.100 10404054 SUPERNATURAL:(SN0126396);PUBCHEM:(10404054);LOTUS:(Q104397937);PUBMED:(null) 269484098 326.176 376 6.266 731125139332091654 731117675312194342 3171 +1 1 0.043 0.043 -158.628 1.000 1.000 244.526 C11H10O4 [M + H]+ C11H11O4+ ISIRVTHXRLKMRV InChI=1S/C11H10O4/c1-13-9-6-8(11(12)14-2)5-7-3-4-15-10(7)9/h3-6H,1-2H3 Methyl 7-Methoxybenzofuran-5-Carboxylate COC1=C2C(=CC(=C1)C(=O)OC)C=CO2 2.100 91444461 COCONUT:(CNP0131121);SUPERNATURAL:(SN0154054);PUBCHEM:(91444461);LOTUS:(Q105119564);PUBMED:(null) 271581250 207.066 377 6.276 731125147695533869 731117675354137386 3172 +1 1 0.037 0.037 -463.957 0.768 0.756 27.234 C25H28N2O6S [M + H]+ C25H29N2O6S+ ABYSSCJKWDVMJY InChI=1S/C25H28N2O6S/c1-31-21-11-9-20(10-12-21)27(18-25(28)26-16-15-19-7-5-4-6-8-19)34(29,30)22-13-14-23(32-2)24(17-22)33-3/h4-14,17H,15-16,18H2,1-3H3,(H,26,28) N~2~-[(3,4-dimethoxyphenyl)sulfonyl]-N~2~-(4-methoxyphenyl)-N~1~-(2-phenylethyl)glycinamide COC1=CC=C(C=C1)N(CC(=O)NCCC2=CC=CC=C2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC 3.800 4152300 SUPERNATURAL:(SN0001510);PUBCHEM:(4152300);PUBMED:(null) 1048642 485.175 377 6.284 731125842066760965 731117675391886126 3173 +1 1 0.824 0.824 -112.004 1.000 1.000 131.649 C15H19NO4 [M + H]+ C15H20NO4+ LEWMQCAPBAEVIL InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17) N-allyl-3-(3,4,5-trimethoxy-phenyl)-acrylamide COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C 2.200 6444575;202381 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6444575 202381) 83886082 278.139 377 6.284 731125109036633811 731117675471577906 3174 +1 1 0.255 0.255 -247.998 1.000 1.000 75.247 C29H34N2O9 [M + H]+ C29H35N2O9+ JJLJLLQQDSDRTA InChI=1S/C29H34N2O9/c1-12-14-10-7-11-15(32)17(14)22(33)18-16(12)24(40-28(38)13-8-5-4-6-9-13)20-21(31(2)3)23(34)19(27(30)37)26(36)29(20,39)25(18)35/h7,10-13,16,20-21,24,32-33,36,39H,4-6,8-9H2,1-3H3,(H2,30,37) [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)OC(=O)C5CCCCC5 1.354 58632636;118083612;137475914;140958622;60079888;60088225;60120547;54719042 PUBCHEM:(58632636 118083612 137475914 140958622 60079888 60088225 60120547 54719042) 2 555.235 377 6.291 731125170160226157 731117675509326646 3176 +1 1 0.152 0.152 -156.567 1.000 0.999 57.346 C14H13NO6 [M + H]+ C14H14NO6+ CJIQPRIPASGKLD InChI=1S/C14H13NO6/c16-11(13(18)19)9(12(17)14(20)21)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9,11,15-16H,5H2,(H,18,19)(H,20,21) 2-hydroxy-3-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid C1=CC=C2C(=C1)C(=CN2)CC(C(C(=O)O)O)C(=O)C(=O)O 0.597 89645783;141219250 PUBCHEM:(89645783 141219250) 2 292.082 377 6.291 731125171775033224 731117675547075386 3177 +1 1 0.617 0.812 -29.611 1.000 0.972 25.445 C25H24O14 [M + H]+ C25H25O14+ PLQBKZOSLQNLOX InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30) Luteolin 3'-Methyl Ether 7-Malonylglucoside COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O 0.600 163016868;74977711;131752190;44258201 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0292649);HMDB:(HMDB0037455);LIPIDMAPS:(LMPK12110785);SUPERNATURAL:(SN0288782);FooDB:(FDB016517);PUBCHEM:(163016868 74977711 131752190 44258201);LOTUS:(Q105211130 Q105211133);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(PLQBKZOSLQNLOX-UHFFFAOYSA-N) 3006267418 549.125 378 6.292 731125216956076105 731117675584824126 3178 +1 1 0.072 0.072 -391.404 0.997 0.959 51.574 C21H27NO9 [M + H]+ C21H28NO9+ KJHQVFWBNCVROC InChI=1S/C21H27NO9/c1-11-8-6-7-9-16(11)30-21-18(22-12(2)23)20(29-15(5)26)19(28-14(4)25)17(31-21)10-27-13(3)24/h6-9,17-21H,10H2,1-5H3,(H,22,23) [3,4-bis(acetyloxy)-5-acetamido-6-(2-methylphenoxy)oxan-2-yl]methyl acetate CC1=CC=CC=C1OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C 1.300 124545991;124762672;124762673;96843506;16398303;51471381;51471382;51471383;51471384;162946254;11048398;3726095 COCONUT:(CNP0216767);SUPERNATURAL:(SN0187188);PUBCHEM:(124545991 124762672 124762673 96843506 16398303 51471381 51471382 51471383 51471384 162946254 11048398 3726095);DSSTox:(DTXSID30585911) 137442099202 438.177 378 6.294 731125187042299850 731117675622572866 3179 +1 1 0.152 0.152 -220.453 1.000 1.000 81.889 C14H13NO6 [M + Na]+ C14H13NNaO6+ JSRUSOOWYMSJLJ InChI=1S/C14H13NO6/c16-11(17)6-14(12(18)19,13(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) 3-(1H-Indol-3-yl)propane-1,2,2-tricarboxylic acid C1=CC=C2C(=C1)C(=CN2)CC(CC(=O)O)(C(=O)O)C(=O)O 0.914 10424353 PUBCHEM:(10424353) 2 314.064 378 6.294 731125150769958712 731117675693876042 3181 +1 2 0.199 0.199 -159.830 0.041 0.102 12.077 C17H16N6O2 [M + H]+ C17H17N6O2+ WEYYSJWWNQEWII InChI=1S/C17H16N6O2/c1-25-17-16-21-20-14(23(16)9-7-18-17)10-19-15(24)11-22-8-6-12-4-2-3-5-13(12)22/h2-9H,10-11H2,1H3,(H,19,24) 2-(1H-indol-1-yl)-N-((8-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl)acetamide COC1=NC=CN2C1=NN=C2CNC(=O)CN3C=CC4=CC=CC=C43 1.500 121019766 PUBCHEM:(121019766) 2 337.140 378 6.294 731125152779030340 731117675731624782 3182 +1 1 0.061 0.061 -273.793 0.920 0.986 73.118 C17H14ClNO5 [M + K]+ C17H14ClKNO5+ JZCWTNCHVQRDDC InChI=1S/C17H14ClNO5/c1-10(20)23-15-9-4-3-6-12(15)17(22)19-14-8-5-7-13(18)16(14)24-11(2)21/h3-9H,1-2H3,(H,19,22) Benzamide, 2-(acetyloxy)-N-(2-(acetyloxy)-3-chlorophenyl)- CC(=O)OC1=CC=CC=C1C(=O)NC2=C(C(=CC=C2)Cl)OC(=O)C 2.900 3029715 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3029715);DSSTox:(DTXSID10209168) 137506062338 386.020 378 6.294 731125207657304082 731117675769373522 3183 +1 2 0.241 0.241 -348.488 0.051 0.101 68.084 C15H12N6O2 [M + H]+ C15H13N6O2+ GPIUGZLOLCPHDQ InChI=1S/C15H12N6O2/c1-9-17-14-11-12(15(22)23-2)19-21(10-6-4-3-5-7-10)13(11)16-8-20(14)18-9/h3-8H,1-2H3 methyl 4-methyl-10-phenyl-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0²,⁶]dodeca-1(9),2,4,7,11-pentaene-12-carboxylate CC1=NN2C=NC3=C(C2=N1)C(=NN3C4=CC=CC=C4)C(=O)OC 2.300 2755227 COCONUT:(CNP0213888);PUBCHEM:(2755227) 2097154 309.109 378 6.294 731125219636236385 731117675660321606 3180 +1 1 0.084 0.084 -296.498 1.000 0.998 79.813 C15H17NO6 [M + Na]+ C15H17NNaO6+ XQBHPGINZRUJMP InChI=1S/C15H17NO6/c1-3-19-14(17)11(15(18)20-4-2)8-16-10-5-6-12-13(7-10)22-9-21-12/h5-8,16H,3-4,9H2,1-2H3 Propanedioic acid, [(1,3-benzodioxol-5-ylamino)methylene]-, diethyl ester CCOC(=O)C(=CNC1=CC2=C(C=C1)OCO2)C(=O)OCC 3.100 86562 NORMAN:(NS00025713);PUBCHEM:(86562);DSSTox:(DTXSID7066194) 137439215618 330.095 378 6.298 731125227135651971 731117675811316566 3184 +1 1 0.082 0.124 -284.108 1.000 0.998 68.272 C17H24N2O6 [M + H]+ C17H25N2O6+ KUMMZCONPFBQTC InChI=1S/C17H24N2O6/c1-17(2,3)25-15(22)18-10-13(9-14(20)21)19-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21) 3-{[(benzyloxy)carbonyl]amino}-4-{[(tert-butoxy)carbonyl]amino}butanoic acid CC(C)(C)OC(=O)NCC(CC(=O)O)NC(=O)OCC1=CC=CC=C1 1.700 3337412;13458536;13458537 COCONUT:(CNP0382538);PUBCHEM:(3337412 13458536 13458537);DSSTox:(DTXSID50541352 DTXSID90541351) 137441050626 353.171 378 6.298 731125229497045134 731117675849065306 3185 +1 1 0.041 0.048 -169.316 1.000 1.000 76.180 C10H25NO3Si [M + H]+ C10H26NO3Si+ DTPZJXALAREFEY InChI=1S/C10H25NO3Si/c1-5-12-15(13-6-2,14-7-3)10-8-9-11-4/h11H,5-10H2,1-4H3 1-Propanamine, N-methyl-3-(triethoxysilyl)- CCO[Si](CCCNC)(OCC)OCC 2.362 80142 NORMAN:(NS00044931);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(80142);DSSTox:(DTXSID0064090) 137506324482 236.168 378 6.298 731125161511571290 731117675891008350 3186 +1 1 0.320 0.320 -181.027 1.000 0.998 164.579 C22H32O10 [M + H]+ C22H33O10+ ZPCBYJQZZRLGIS InChI=1S/C22H32O10/c1-3-4-5-6-7-8-9-10-11-29-21-20(28)18(26)16(24)14(32-21)12-30-22-19(27)17(25)15(23)13(2)31-22/h3-4,13-28H,9-12H2,1-2H3 2-(dec-8-en-4,6-diyn-1-yloxy)-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol CC=CC#CC#CCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)O -1.200 75214697;46830375 COCONUT:(CNP0208593);SUPERNATURAL:(SN0476443);PUBCHEM:(75214697 46830375);LOTUS:(Q105380833) 271581186 457.208 378 6.299 731125167551369058 731117675928757090 3187 +1 1 -Infinity -Infinity -526.099 0.965 0.894 162.220 C27H39N7O16 [M + H]+ C27H40N7O16+ MLZQARCBMVJBPD InChI=1S/C27H39N7O16/c1-11(35)22-27(50)29-10-16(36)30-12(2-5-18(38)39)23(46)28-9-17(37)31-15(8-21(44)45)26(49)33-13(3-6-19(40)41)24(47)32-14(25(48)34-22)4-7-20(42)43/h11-15,22,35H,2-10H2,1H3,(H,28,46)(H,29,50)(H,30,36)(H,31,37)(H,32,47)(H,33,49)(H,34,48)(H,38,39)(H,40,41)(H,42,43)(H,44,45) cyclo[Asp-Glu-Glu-Thr-Gly-Glu-Gly] CC(C1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)O -5.000 71563378 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(71563378) 16777218 718.254 378 6.300 731125307922141696 731117675970700134 3188 +1 2 0.054 0.054 -430.147 0.083 0.089 30.887 C33H40N8O2 [M + H]+ C33H41N8O2+ DHKBTAOKHPQHKT InChI=1S/C33H40N8O2/c1-6-21-9-8-10-22(7-2)28(21)36-32(42)30-25-13-11-23-20-34-33(37-29(23)31(25)40(4)38-30)35-26-14-12-24(19-27(26)43-5)41-17-15-39(3)16-18-41/h8-10,12,14,19-20H,6-7,11,13,15-18H2,1-5H3,(H,36,42)(H,34,35,37) N-(2,6-diethylphenyl)-4,5-dihydro-8-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-1-methyl-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide CCC1=C(C(=CC=C1)CC)NC(=O)C2=NN(C3=C2CCC4=CN=C(N=C43)NC5=C(C=C(C=C5)N6CCN(CC6)C)OC)C 5.000 44537856 PUBCHEMANNOTATIONBIO;MESH:(44537856);PUBCHEM:(44537856);PUBMED 16777286 581.334 378 6.305 731125208273866782 731117676008448874 3189 +1 1 0.921 0.921 -96.365 1.000 1.000 97.712 C19H21NO5 [M + H]+ C19H22NO5+ IEDBNTAKVGBZEP InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22) N-Trans-Sinapoyltyramine COC1=CC(=CC(=C1O)OC)C=CC(=O)NCCC2=CC=C(C=C2)O 2.861 52937894;25202112;25245053 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0185819);HMDB:(HMDB0304487);METACYC:(CPD-8942);PLANTCYC:(CPD-8942);CHEBI:(70105);SUPERNATURAL:(SN0143203);FooDB:(FDB031177);PUBCHEM:(52937894 25202112 25245053);LOTUS:(Q105111707 Q105111709 Q27138444);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(IEDBNTAKVGBZEP-UHFFFAOYSA-N) 858916986 344.150 379 6.309 731125209494409256 731117676046197614 3190 +1 1 0.183 0.183 -301.582 1.000 1.000 58.894 C21H28N2O5 [M + H]+ C21H29N2O5+ FEZBIKUBAYAZIU InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24) N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzene-1-carboximidic acid CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC 2.642 92044365;25273237;5577 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014800);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5577 68385);SUPERNATURAL:(SN0083924);HSDB:(138-56-7);MESH:(5577);PUBCHEM:(92044365 25273237 5577);GNPS:(CCMSLIB00000086005);COCONUT:(CNP0122584);NORMAN:(NS00010374 NS00080136);CHEBI:(27796);KEGG:(C07178);DSSTox:(DTXSID7047774 DTXSID8023711);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137564001134 389.208 379 6.309 731125189600825301 731117676121695094 3192 +1 1 0.071 0.071 -416.220 0.958 0.898 76.657 C25H27FN2O6 [M + H]+ C25H28FN2O6+ JBIJEAUEBYLNSE InChI=1S/C25H27FN2O6/c1-33-20-7-6-17(15-19(20)26)23(30)21-22(16-4-2-5-18(29)14-16)28(25(32)24(21)31)9-3-8-27-10-12-34-13-11-27/h2,4-7,14-15,22,29-30H,3,8-13H2,1H3 4-[(3-Fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione COC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC(=CC=C4)O)O)F 2.700 16429367;5892356;3675793;1033264;1033265 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(16429367 5892356 3675793 1033264 1033265) 67108866 471.194 379 6.315 731125304981934574 731117676163638138 3193 +1 1 0.907 0.907 -63.410 1.000 1.000 44.736 C13H22N2O2 [M + H]+ C13H23N2O2+ VFXWKIZCOQQJGS InChI=1S/C13H22N2O2/c1-11(16)14-9-5-12(6-10-14)13(17)15-7-3-2-4-8-15/h12H,2-10H2,1H3 1-[4-(Piperidine-1-carbonyl)piperidin-1-yl]ethanone CC(=O)N1CCC(CC1)C(=O)N2CCCCC2 0.500 60634762 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(60634762) 16777218 239.176 379 6.316 731125305489445369 731117676201386878 3194 +1 1 0.322 0.322 -68.906 1.000 0.493 149.708 C22H28O7 [M + H]+ C22H29O7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 405.192 380 6.327 731125202942906358 731117676243329922 3195 +1 1 0.045 0.045 -484.769 1.000 0.151 79.238 C20H25NO7 [M + H]+ C20H26NO7+ LBBPSKGDOCEGNH InChI=1S/C20H25NO7/c1-10(22)11-6-8-12(9-7-11)21-17(23)15-13-14(26-19(2,3)25-13)16-18(24-15)28-20(4,5)27-16/h6-9,13-16,18H,1-5H3,(H,21,23) N-(4-acetylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecane-8-carboxamide CC(=O)C1=CC=C(C=C1)NC(=O)C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C 1.200 42580363;163072943;7024686;21205975;7296150;7296153;7296155;7296156;100857355;3146281;133268930;2131315;98184965 COCONUT:(CNP0369359);SUPERNATURAL:(SN0200763);PUBCHEM:(42580363 163072943 7024686 21205975 7296150 7296153 7296155 7296156 100857355 3146281 133268930 2131315 98184965) 3145730 392.171 380 6.329 731125241459200220 731117676285272966 3196 +1 1 0.154 0.154 -278.516 1.000 0.005 75.943 C15H19NO4 [M + Na]+ C15H19NNaO4+ GROWANOZUCHFOI InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17) 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2 2.700 85158775;10492770 COCONUT:(CNP0288099);SUPERNATURAL:(SN0113511);PUBCHEM:(85158775 10492770) 3145730 300.121 380 6.332 731125197750357996 731117676323021706 3197 +1 1 0.400 0.400 -82.857 1.000 0.333 250.276 C22H26O6 [M + H]+ C22H27O6+ VEQBQKQQMKJDES InChI=1S/C22H26O6/c1-11-7-13-8-15(23-3)19(24-4)21(25-5)17(13)18-14(12(11)2)9-16-20(22(18)26-6)28-10-27-16/h8-9,11-12H,7,10H2,1-6H3 3,4,5,18-tetramethoxy-9,10-dimethyl-14,16-dioxatetracyclo[9.7.0.0²,⁷.0¹³,¹⁷]octadeca-1(18),2(7),3,5,11,13(17)-hexaene CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C1C)OCO4)OC)OC)OC)OC 4.700 162807487;162807488;162807489;162807490;71676124 COCONUT:(CNP0046358);PUBCHEM:(162807487 162807488 162807489 162807490 71676124) 2097154 387.181 380 6.334 731125221393649776 731117676369159054 3198 +1 1 0.271 0.271 -180.233 1.000 1.000 47.308 C32H30O15 [M + H]+ C32H31O15+ LYGJBTXOEFDQDQ InChI=1S/C32H30O15/c1-42-20-9-14(3-6-17(20)33)4-8-24(36)44-13-23-26(37)28(39)30(41)32(47-23)45-16-11-19(35)25-22(12-16)46-31(29(40)27(25)38)15-5-7-18(34)21(10-15)43-2/h3-12,23,26,28,30,32-35,37,39-41H,13H2,1-2H3 (6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O 2.400 102261438;162895314;162895315 COCONUT:(CNP0162673);SUPERNATURAL:(SN0218707);PUBCHEM:(102261438 162895314 162895315);LOTUS:(Q110191298) 271581186 655.167 380 6.334 731125231644528793 731117676444656530 3199 +1 1 0.198 0.207 -178.218 1.000 0.991 49.317 C19H28O10 [M + Na]+ C19H28NaO10+ ZRGXCWYRIBRSQA InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2 Paxgp C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O -2.200 14704521;124905186;124905187;124905188;124905189;52325692;52325693;52325694;52325695;163190517;101714791;102397351;162882757;162882758;162882759;162882760;162882761;156613273;164166109;131129 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0041274);SUPERNATURAL:(SN0478184);MESH:(131129);FooDB:(FDB021186);PUBCHEM:(14704521 124905186 124905187 124905188 124905189 52325692 52325693 52325694 52325695 163190517 101714791 102397351 162882757 162882758 162882759 162882760 162882761 156613273 164166109 131129);GNPS:(CCMSLIB00000854917 CCMSLIB00000850106);COCONUT:(CNP0148741);METACYC:(CPD-14735);PLANTCYC:(CPD-14735);CHEBI:(136550 167926);DSSTox:(DTXSID30156266);LOTUS:(Q105381980 Q105381978 Q105381979 Q105381972 Q83024312);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ZRGXCWYRIBRSQA-UHFFFAOYSA-N) 138297874558 439.158 380 6.338 731125233544548527 731117676486599574 3201 +1 1 0.158 0.158 -250.334 1.000 0.992 29.261 C17H17NO4 [M + H]+ C17H18NO4+ FRYNJFXJHLHWDN InChI=1S/C17H17NO4/c1-3-22-17(20)14-6-4-5-7-15(14)18-16(19)12-8-10-13(21-2)11-9-12/h4-11H,3H2,1-2H3,(H,18,19) Ethyl 2-[(4-methoxybenzoyl)amino]benzoate CCOC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)OC 3.220 699342 SUPERNATURAL:(SN0093989);PUBCHEM:(699342) 1048578 300.124 380 6.338 731125203899207687 731117676524348314 3202 +1 1 0.079 0.079 -564.551 1.000 0.999 138.726 C31H41N5O8 [M + H]+ C31H42N5O8+ AKVZXIQLWXMCLX InChI=1S/C31H41N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41) (2S)-N-((1S,2S)-3-{(3S,5S)-5-[N-(tert-butyl)carbamoyl]-3-hydroxypyrrolidinyl}-2-hydroxy-3-oxo-1-benzylpropyl)-3-carbamoyl-2-[(phenylmethoxy)carbonylamino]propanamide CC(C)(C)NC(=O)C1CC(CN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)O 0.400 5328735;473121;473122 PUBCHEMANNOTATIONBIO;PUBCHEM:(5328735 473121 473122);PUBMED 16777282 612.302 380 6.340 731125237831127237 731117676562097054 3203 +1 1 0.306 0.439 -91.535 1.000 1.000 171.131 C11H14O4 [M + H]+ C11H15O4+ JFWTZKQUFCDLNG InChI=1S/C11H14O4/c1-7(12)4-8-5-9(14-2)11(13)10(6-8)15-3/h5-6,13H,4H2,1-3H3 1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one CC(=O)CC1=CC(=C(C(=C1)OC)O)OC 1.100 177043 COCONUT:(CNP0272972);SUPERNATURAL:(SN0164387);PUBCHEM:(177043);DSSTox:(DTXSID5075076);PUBMED:(null) 137442099266 211.097 380 6.340 731125237453639866 731117676599845794 3204 +1 1 0.702 0.739 -122.705 0.998 0.758 42.970 C28H38O12 [M + Na]+ C28H38NaO12+ GVXNZPLKTNIODT InChI=1S/C28H38O12/c1-7-8-15-9-19(36-5)27(20(10-15)37-6)38-14(2)26(16-11-17(34-3)22(30)18(12-16)35-4)40-28-25(33)24(32)23(31)21(13-29)39-28/h7,9-12,14,21,23-26,28-33H,1,8,13H2,2-6H3 2-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC(C(C1=CC(=C(C(=C1)OC)O)OC)OC2C(C(C(C(O2)CO)O)O)O)OC3=C(C=C(C=C3OC)CC=C)OC 2.200 101542787;162818332 COCONUT:(CNP0076494);SUPERNATURAL:(SN0116747);MESH:(101542787);PUBCHEM:(101542787 162818332);LOTUS:(Q110184139) 271581190 589.226 380 6.341 731125244621705446 731117676641788838 3205 +1 3 0.695 0.781 -118.286 0.132 0.381 164.609 C28H38O12 [M + H3N + H]+ C28H42NO12+ GVXNZPLKTNIODT InChI=1S/C28H38O12/c1-7-8-15-9-19(36-5)27(20(10-15)37-6)38-14(2)26(16-11-17(34-3)22(30)18(12-16)35-4)40-28-25(33)24(32)23(31)21(13-29)39-28/h7,9-12,14,21,23-26,28-33H,1,8,13H2,2-6H3 2-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC(C(C1=CC(=C(C(=C1)OC)O)OC)OC2C(C(C(C(O2)CO)O)O)O)OC3=C(C=C(C=C3OC)CC=C)OC 2.200 101542787;162818332 COCONUT:(CNP0076494);SUPERNATURAL:(SN0116747);MESH:(101542787);PUBCHEM:(101542787 162818332);LOTUS:(Q110184139) 271581190 584.271 381 6.342 731125288917750126 731117676721480622 3207 +1 2 0.048 0.048 -535.680 0.096 0.091 82.892 C31H27N5O7 [M + K]+ C31H27KN5O7+ IVOSRGGAVGCCOE InChI=1S/C31H27N5O7/c1-43-17-12-10-16(11-13-17)27-26-20(18-6-2-4-8-21(18)33-26)14-24-29(39)36(31(42)35(24)27)23-9-5-3-7-19(23)28(38)34-22(30(40)41)15-25(32)37/h2-13,22,24,27,33H,14-15H2,1H3,(H2,32,37)(H,34,38)(H,40,41) 2-{[hydroxy({2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl})methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid COC1=CC=C(C=C1)C2C3=C(CC4N2C(=O)N(C4=O)C5=CC=CC=C5C(=O)NC(CC(=O)N)C(=O)O)C6=CC=CC=C6N3 2.000 95374000;95374001;16405845;73256169 COCONUT:(CNP0195721);SUPERNATURAL:(SN0156410);PUBCHEM:(95374000 95374001 16405845 73256169) 3145730 620.156 381 6.342 731125561522347042 731117676759229362 3208 +1 1 0.094 0.094 -188.403 1.000 1.000 118.951 C21H22O5 [M + H]+ C21H23O5+ LSNRKPCFLXRJGN InChI=1S/C21H22O5/c1-23-18-9-5-7-15(20(18)25-3)11-13-17(22)14-12-16-8-6-10-19(24-2)21(16)26-4/h5-14H,1-4H3 1,4-Pentadien-3-one, 1,5-bis(2,3-dimethoxyphenyl)-, (1E,4E)- COC1=CC=CC(=C1OC)C=CC(=O)C=CC2=C(C(=CC=C2)OC)OC 4.000 1125825;1125827 PUBCHEMANNOTATIONBIO:(null);MESH:(1125825);PUBCHEM:(1125825 1125827);DSSTox:(DTXSID40360554);PUBMED:(null) 137455730758 355.154 381 6.342 731125439442933528 731117676796978102 3209 +1 2 0.095 0.095 -180.074 0.102 0.027 20.953 C17H13NO5 [M + H]+ C17H14NO5+ ZQAHKDUZHISWBE InChI=1S/C17H13NO5/c19-17(18-12-3-5-14-16(8-12)23-10-21-14)6-2-11-1-4-13-15(7-11)22-9-20-13/h1-8H,9-10H2,(H,18,19) (Z)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide C1OC2=C(O1)C=C(C=C2)C=CC(=O)NC3=CC4=C(C=C3)OCO4 2.800 680620;680621;1628339 SUPERNATURAL:(SN0477209);PUBCHEM:(680620 680621 1628339);DSSTox:(DTXSID90350480);PUBMED:(null) 137440002114 312.086 381 6.342 731125312548459102 731117676838921146 3210 +1 1 0.063 0.063 -777.549 0.996 0.998 59.512 C31H42N2O7S [M + H]+ C31H43N2O7S+ BWBXJAHQKZPMSE InChI=1S/C31H42N2O7S/c1-19(9-6-10-20(2)13-8-14-22(4)31(38)39)11-7-12-21(3)15-16-23-27(36)25(40-5)17-24-28(23)41-30(33-24)29(37)32-18-26(34)35/h10-11,15,17,22,36H,6-9,12-14,16,18H2,1-5H3,(H,32,37)(H,34,35)(H,38,39) erythrazole a CC(CCCC(=CCCC(=CCCC(=CCC1=C2C(=CC(=C1O)OC)N=C(S2)C(=O)NCC(=O)O)C)C)C)C(=O)O 7.700 163122059;76463022;56934392 COCONUT:(CNP0440208);SUPERNATURAL:(SN0037068);MESH:(56934392);PUBCHEM:(163122059 76463022 56934392);LOTUS:(Q110171331);PUBMED 271581254 587.280 381 6.342 731125331854840580 731117676876669886 3211 +1 1 0.007 0.007 -264.921 1.000 0.500 164.517 C19H31NO10 [M + H]+ C19H32NO10+ NBRQFYXGMIZSOL InChI=1S/C19H31NO10/c1-6-7-25-8-9-26-19-16(20-11(2)21)18(29-14(5)24)17(28-13(4)23)15(30-19)10-27-12(3)22/h15-19H,6-10H2,1-5H3,(H,20,21) [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-propoxyethoxy)oxan-2-yl]methyl acetate CCCOCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C -0.100 118493992;132043431 PUBCHEM:(118493992 132043431) 2 434.203 381 6.342 731125311705403958 731117676914418626 3212 +1 1 0.014 0.014 -347.776 0.999 0.999 54.262 C24H31N9O8 [M + K]+ C24H31KN9O8+ VSKBIHYBSGVNSL InChI=1S/C24H31N9O8/c1-5-7-23(26)16(36)14(11(3)34)40-18(23)33-22(39)29-13(9-28-33)31-24(8-6-2)17(37)15(12(4)35)41-19(24)32-10-27-20(25)30-21(32)38/h9-12,14-19,34-37H,26H2,1-4H3,(H2,25,30,38)(H,29,31,39) 2-[(2R,4R,5R)-3-amino-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-5-[[(2R,4R,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-prop-1-ynyloxolan-3-yl]amino]-1,2,4-triazin-3-one CC#CC1(C(C(OC1N2C(=O)N=C(C=N2)NC3(C(C(OC3N4C=NC(=NC4=O)N)C(C)O)O)C#CC)C(C)O)O)N -2.800 164043691 PUBCHEM:(164043691) 2 612.193 381 6.343 731125257502413063 731117676994110410 3214 +1 2 0.239 0.319 -132.154 0.216 0.184 7.983 C11H16N2O7 [M + Na]+ C11H16N2NaO7+ RMXUFBPORJBBEZ InChI=1S/C11H16N2O7/c1-4-2-13(11(19)12-9(4)18)10-8(17)7(16)6(15)5(3-14)20-10/h2,5-8,10,14-17H,3H2,1H3,(H,12,18,19) 5-methyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O -2.400 15613364;15613366;129757481;22875319;7300708;7300709;7300712;7300714;156799405;156799407;91551261;1510821;11120035;98397928;315920 PUBCHEMANNOTATIONBIO;MESH:(91551261);PUBCHEM:(15613364 15613366 129757481 22875319 7300708 7300709 7300712 7300714 156799405 156799407 91551261 1510821 11120035 98397928 315920);DSSTox:(DTXSID50311395);PUBMED 137455730758 311.086 381 6.343 731125313882247795 731117676956361670 3213 +1 1 0.074 0.074 -516.735 1.000 1.000 69.813 C36H36N2O10 [M + H]+ C36H37N2O10+ SFEHUVCROVBTEP InChI=1S/C36H36N2O10/c1-46-22-16-24-30(32(42)29-23(31(24)41)13-21(14-25(29)40)8-7-19-5-3-2-4-6-19)26(17-22)47-35-33(43)34(44)36(45,27(18-39)48-35)11-9-20-10-12-38-28(37)15-20/h2-6,10,12-17,27,33-35,39-40,43-45H,7-9,11,18H2,1H3,(H2,37,38) 1-({5-[2-(2-aminopyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-8-hydroxy-3-methoxy-6-(2-phenylethyl)-9,10-dihydroanthracene-9,10-dione COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)(CCC4=CC(=NC=C4)N)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)CCC6=CC=CC=C6 3.800 162994320;162994321 COCONUT:(CNP0267531);SUPERNATURAL:(SN0343846);PUBCHEM:(162994320 162994321) 3145730 657.245 381 6.345 731125345909953431 731117677031859150 3215 +1 1 0.258 0.258 -368.457 0.454 0.601 47.875 C28H35NO10S2 [M + H]+ C28H36NO10S2+ JXOZDPQNCSIRPJ InChI=1S/C28H35NO10S2/c1-19(2)16-21-7-10-23(11-8-21)20(3)25(30)18-22-9-12-26(39-27(31)6-5-13-38-29(33)34)24(17-22)28(32)37-14-15-40-41(4,35)36/h7-12,17,19-20H,5-6,13-16,18H2,1-4H3 2-Methylsulfonylsulfanylethyl 5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]-2-(4-nitrooxybutanoyloxy)benzoate CC(C)CC1=CC=C(C=C1)C(C)C(=O)CC2=CC(=C(C=C2)OC(=O)CCCO[N+](=O)[O-])C(=O)OCCSS(=O)(=O)C 5.300 160115144 PUBCHEM:(160115144) 2 610.178 381 6.348 731125247092150513 731117677069607890 3216 +1 2 0.211 0.211 -117.401 0.172 0.184 201.571 C28H46O16 [M + H3N + H]+ C28H50NO16+ HSPBOEXAWVEYDW InChI=1S/C28H46O16/c1-11(2)13-5-3-12(4-6-13)10-39-26-22(37)19(34)24(15(8-30)41-26)44-28-23(38)20(35)25(16(9-31)42-28)43-27-21(36)18(33)17(32)14(7-29)40-27/h3,13-38H,1,4-10H2,2H3 7-[4-O-[4-O-(alpha-D-Glucopyranosyl)-alpha-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-p-mentha-1,8-diene CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O -3.800 101850093 TeroMol:(TKC084201);PUBCHEM:(101850093) 8388610 656.313 381 6.349 731125355644933107 731117677111550934 3217 +1 1 0.134 0.134 -165.500 1.000 0.957 53.876 C28H46O16 [M + Na]+ C28H46NaO16+ HSPBOEXAWVEYDW InChI=1S/C28H46O16/c1-11(2)13-5-3-12(4-6-13)10-39-26-22(37)19(34)24(15(8-30)41-26)44-28-23(38)20(35)25(16(9-31)42-28)43-27-21(36)18(33)17(32)14(7-29)40-27/h3,13-38H,1,4-10H2,2H3 7-[4-O-[4-O-(alpha-D-Glucopyranosyl)-alpha-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-p-mentha-1,8-diene CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O -3.800 101850093 TeroMol:(TKC084201);PUBCHEM:(101850093) 8388610 661.269 381 6.349 731125364432000028 731117677145105370 3218 +1 1 0.049 0.049 -765.385 0.961 0.999 163.012 C25H37N5O7 [M + H]+ C25H38N5O7+ LOVDUMUKEDKMGN InChI=1S/C25H37N5O7/c1-17(2)26-24(33)29-9-10-30(25(34)28-11-13-37-14-12-28)21(16-29)22(31)27-20(23(32)36-4)15-18-5-7-19(35-3)8-6-18/h5-8,17,20-21H,9-16H2,1-4H3,(H,26,33)(H,27,31) CC(C)NC(=O)N1CCN(C(C1)C(=O)NC(CC2=CC=C(C=C2)OC)C(=O)OC)C(=O)N3CCOCC3 0.500 7164836;78455351 COCONUT:(CNP0455348);SUPERNATURAL:(SN0211383);PUBCHEM:(7164836 78455351) 3145730 520.276 381 6.350 731125254008557820 731117677220602846 3219 +1 1 0.098 0.098 -264.621 1.000 1.000 89.742 C15H15NO5 [M + H]+ C15H16NO5+ LRXNWQQHRQQOGT InChI=1S/C15H15NO5/c1-8-13(15(19)21-3)14(18)10(16-8)6-9-4-5-11(17)12(7-9)20-2/h4-7,17-18H,1-3H3 methyl (5E)-5-(4-hydroxy-3-methoxybenzylidene)-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate CC1=NC(=CC2=CC(=C(C=C2)O)OC)C(=C1C(=O)OC)O 1.900 135437894;135529310;135543150 SUPERNATURAL:(SN0033662);PUBCHEM:(135437894 135529310 135543150);PUBMED:(null) 1048642 290.103 381 6.351 731125263416381715 731117677296100326 3222 +1 1 0.223 0.223 -127.908 0.999 0.625 102.146 C28H46O16 [M + H]+ C28H47O16+ HSPBOEXAWVEYDW InChI=1S/C28H46O16/c1-11(2)13-5-3-12(4-6-13)10-39-26-22(37)19(34)24(15(8-30)41-26)44-28-23(38)20(35)25(16(9-31)42-28)43-27-21(36)18(33)17(32)14(7-29)40-27/h3,13-38H,1,4-10H2,2H3 7-[4-O-[4-O-(alpha-D-Glucopyranosyl)-alpha-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-p-mentha-1,8-diene CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O -3.800 101850093 TeroMol:(TKC084201);PUBCHEM:(101850093) 8388610 639.287 381 6.353 731125266977345822 731117677375792110 3224 +1 1 0.083 0.083 -106.570 1.000 0.962 172.659 C22H36O11 [M + H]+ C22H37O11+ RZHZQCHPJQPTGH InChI=1S/C22H36O11/c1-10(2)12-5-3-11(4-6-12)8-30-21-20(29)18(27)16(25)14(33-21)9-31-22-19(28)17(26)15(24)13(7-23)32-22/h3,12-29H,1,4-9H2,2H3 (4beta-Isopropenyl-1-cyclohexenyl)methyl 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.600 101222780;102508932;102244317 TeroMol:(TKC084181);PUBCHEM:(101222780 102508932 102244317) 8388610 477.234 381 6.353 731125296043872660 731117677338043370 3223 +1 1 0.178 0.178 -164.620 1.000 0.864 73.964 C16H18N2O3 [M + H]+ C16H19N2O3+ LBPROSYXQQJFBU InChI=1S/C16H18N2O3/c1-20-14-7-3-12(4-8-14)17-11-16(19)18-13-5-9-15(21-2)10-6-13/h3-10,17H,11H2,1-2H3,(H,18,19) N-(4-methoxyphenyl)-2-[(4-methoxyphenyl)amino]acetamide COC1=CC=C(C=C1)NCC(=O)NC2=CC=C(C=C2)OC 2.800 2749599 COCONUT:(CNP0145557);PUBCHEM:(2749599) 2097154 287.140 381 6.355 731125273767924009 731117677413540850 3225 +1 1 0.542 0.542 -140.703 1.000 1.000 183.876 C22H34O10 [M + H]+ C22H35O10+ IXYCPAHOLNUOGS InChI=1S/C22H34O10/c1-11-7-13(23)9-22(3,4)14(11)6-5-12(2)31-21-20(29)19(28)18(27)15(32-21)10-30-17(26)8-16(24)25/h7,12,14-15,18-21,27-29H,5-6,8-10H2,1-4H3,(H,24,25) 3-oxo-3-[(3,4,5-trihydroxy-6-{[4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)butan-2-yl]oxy}oxan-2-yl)methoxy]propanoic acid CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O)(C)C 0.000 163018561;163018562;101862455 COCONUT:(CNP0294668);TeroMol:(TKC024676);SUPERNATURAL:(SN0158296);PUBCHEM:(163018561 163018562 101862455);LOTUS:(Q105122578) 279969794 459.223 382 6.359 731125281820987712 731117677455483894 3226 +1 1 0.090 0.090 -240.433 1.000 0.984 73.118 C19H33NO10 [M + H]+ C19H34NO10+ TUYMHTFTFVEBCM InChI=1S/C19H33NO10/c1-10(22)20-5-3-7-27-18-15(24)13-9-28-19(18)30-17-12(8-21)29-11(4-2-6-26-13)14(23)16(17)25/h11-19,21,23-25H,2-9H2,1H3,(H,20,22) N-[3-[[(1S,6R,11R,13R,14R,15R,16S,17R)-14,15,16-trihydroxy-13-(hydroxymethyl)-2,4,7,12-tetraoxatricyclo[9.2.2.23,6]heptadecan-17-yl]oxy]propyl]acetamide CC(=O)NCCCOC1C(C2COC1OC3C(OC(CCCO2)C(C3O)O)CO)O -2.800 71076291 PUBCHEM:(71076291) 2 436.218 382 6.364 731125296337473963 731117677497426938 3227 +1 1 0.065 0.065 -366.152 0.998 0.997 63.067 C22H25FN2O2 [M + H]+ C22H26FN2O2+ QCNIZVXQFRJXFE InChI=1S/C22H25FN2O2/c23-19-10-8-18(9-11-19)13-25-20-14-24(15-21(20)27-16-22(25)26)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-21H,4,7,12-16H2 4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-octahydropyrrolo[3,4-b][1,4]oxazin-3-one C1C2C(CN1CCCC3=CC=CC=C3)OCC(=O)N2CC4=CC=C(C=C4)F 3.200 76400652;56775051 COCONUT:(CNP0308890);SUPERNATURAL:(SN0301671);PUBCHEM:(76400652 56775051);PUBMED 3145794 369.198 382 6.364 731125287667847510 731117677539369982 3228 +1 1 0.691 0.691 -216.981 0.997 0.991 124.912 C38H52N6O9 [M + H]+ C38H53N6O9+ CNYQQQAADSUMAW InChI=1S/C38H52N6O9/c1-22(2)18-27(40-33(47)26(39)21-31(45)46)34(48)41-28(19-24-12-7-5-8-13-24)35(49)43-32(23(3)4)36(50)42-29(20-25-14-9-6-10-15-25)37(51)44-17-11-16-30(44)38(52)53/h5-10,12-15,22-23,26-30,32H,11,16-21,39H2,1-4H3,(H,40,47)(H,41,48)(H,42,50)(H,43,49)(H,45,46)(H,52,53) (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carboxylic acid CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)O)NC(=O)C(CC(=O)O)N 2.393 71594059 PUBCHEM:(71594059) 2 737.388 382 6.369 731125319758467720 731117677585507330 3229 +1 1 0.045 0.045 -336.488 0.767 0.524 40.220 C23H20ClN3O5 [M + H]+ C23H21ClN3O5+ ASTIMLHIGANNLU InChI=1S/C23H20ClN3O5/c1-16(32-22-12-8-20(9-13-22)27(29)30)23(28)26-25-14-17-4-10-21(11-5-17)31-15-18-2-6-19(24)7-3-18/h2-14,16H,15H2,1H3,(H,26,28) N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenoxy)propanamide CC(C(=O)NN=CC1=CC=C(C=C1)OCC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)[N+](=O)[O-] 5.200 9635508;92178333;92217822;3778017 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9635508 92178333 92217822 3778017) 67108866 454.117 382 6.370 731125283133804875 731117677627450374 3230 +1 1 0.355 0.355 -82.440 1.000 1.000 347.718 C15H18O4 [M + H]+ C15H19O4+ PNMKDWVKEBNNFG InChI=1S/C15H18O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h9-14,16-17H,1-5H2 9Alpha-Hydroxyzaluzalin C C=C1C2CC(C(=C)C2C3C(CC1O)C(=C)C(=O)O3)O 0.200 21629858;163094294;101938089;76308775;73814574 COCONUT:(CNP0415437);TeroMol:(TKC132344 TKC132345 TKC030415);SUPERNATURAL:(SN0290236);PUBCHEM:(21629858 163094294 101938089 76308775 73814574);LOTUS:(Q105212039 Q105212036 Q105212035);PUBMED:(null);KNAPSACK:(PNMKDWVKEBNNFG-UHFFFAOYSA-N) 279969874 263.128 382 6.373 731125298950525377 731117677665199114 3231 +1 1 0.749 0.901 -29.545 1.000 1.000 105.714 C31H28O14 [M + H]+ C31H29O14+ RCTFTHQFTNXXON InChI=1S/C31H28O14/c1-42-21-8-13(2-5-16(21)34)3-7-24(38)45-31-29(41)27(39)23(12-32)44-30(31)26-19(37)11-22-25(28(26)40)18(36)10-20(43-22)14-4-6-15(33)17(35)9-14/h2-11,23,27,29-35,37,39-41H,12H2,1H3 Isoorientin 2''-O-(E)-Ferulate COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O 2.100 102153666;74977570;162999272;162999273;44257942 COCONUT:(CNP0272893);LIPIDMAPS:(LMPK12110505);SUPERNATURAL:(SN0321846);PUBCHEM:(102153666 74977570 162999272 162999273 44257942);LOTUS:(Q110082377);KNAPSACK:(RCTFTHQFTNXXON-UHFFFAOYSA-N) 2419064850 625.156 382 6.374 731125575363550323 731117677707142158 3232 +1 2 0.031 0.031 -338.267 0.419 0.368 21.639 C23H20ClN3O5 [M + Na]+ C23H20ClN3NaO5+ ASTIMLHIGANNLU InChI=1S/C23H20ClN3O5/c1-16(32-22-12-8-20(9-13-22)27(29)30)23(28)26-25-14-17-4-10-21(11-5-17)31-15-18-2-6-19(24)7-3-18/h2-14,16H,15H2,1H3,(H,26,28) N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenoxy)propanamide CC(C(=O)NN=CC1=CC=C(C=C1)OCC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)[N+](=O)[O-] 5.200 9635508;92178333;92217822;3778017 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9635508 92178333 92217822 3778017) 67108866 476.099 382 6.374 731125329195651823 731117677744890898 3233 +1 1 0.091 0.091 -206.335 1.000 1.000 49.598 C18H18N2O4 [M + H]+ C18H19N2O4+ NWSHWBLMSZSDKA InChI=1S/C18H18N2O4/c21-17-13-5-1-3-7-15(13)23-11-10-20-18(22)14-6-2-4-8-16(14)24-12-9-19-17/h1-8H,9-12H2,(H,19,21)(H,20,22) 7,8,16,17-Tetrahydro-dibenzo[f,m][1,8,4,11]dioxadiazacyclotetradecine-9,18(6H,15H)-dione C1COC2=CC=CC=C2C(=O)NCCOC3=CC=CC=C3C(=O)N1 1.900 10245822 MESH:(10245822);PUBCHEM:(10245822);PUBMED 70 327.135 382 6.375 731125288557039970 731117677786833942 3234 +1 1 -Infinity -Infinity -347.556 1.000 0.184 229.602 C21H25O7 [M + H]+ C21H26O7+ FQUCONUEIIMKEX InChI=1S/C21H25O7/c1-5-14-21(18(22)25-3,19(23)26-4)15-10-13-17(28-20(24)27-6-2)16-11-8-7-9-12-16/h7-13,17H,1,6,14-15H2,2-4H3 CCOC(=O)OC(C=CCC(C[C]=C)(C(=O)OC)C(=O)OC)C1=CC=CC=C1 4.200 101096613 PUBCHEM:(101096613) 2 390.168 383 6.377 731125320442139284 731117677824582682 3235 +1 1 0.067 0.067 -383.903 1.000 1.000 73.420 C17H21NO6 [M + H]+ C17H22NO6+ XTOVXHRHPYXTRL InChI=1S/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21) 5-Allyl-2-acetoxy-N-(2-acetoxyethyl)-3-methoxybenzamide CC(=O)OCCNC(=O)C1=C(C(=CC(=C1)CC=C)OC)OC(=O)C 1.900 213594 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(213594);DSSTox:(DTXSID80181285) 137506062338 336.145 383 6.379 731125324011492009 731117677866525726 3236 +1 1 0.191 0.191 -272.936 1.000 1.000 41.729 C18H28N2O4 [M + H]+ C18H29N2O4+ WZYWQNAHTWJGQZ InChI=1S/C18H28N2O4/c1-17(2,3)19-15(21)11-23-13-7-9-14(10-8-13)24-12-16(22)20-18(4,5)6/h7-10H,11-12H2,1-6H3,(H,19,21)(H,20,22) Acetamide, 2,2'-(1,4-phenylenebis(oxy))bis(N-(1,1-dimethylethyl)- CC(C)(C)NC(=O)COC1=CC=C(C=C1)OCC(=O)NC(C)(C)C 2.500 218936 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(218936);DSSTox:(DTXSID10194282) 137506062338 337.213 383 6.380 731125330323919609 731117677904274466 3237 +1 1 0.242 0.242 -166.564 1.000 1.000 132.234 C14H17NO3 [M + H]+ C14H18NO3+ GGYYBRCVBOHZBD InChI=1S/C14H17NO3/c1-11(16)12-4-6-13(7-5-12)18-10-14(17)15-8-2-3-9-15/h4-7H,2-3,8-10H2,1H3 Acetophenone, 4'-pyrrolidinylcarbonylmethoxy- CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCCC2 1.799 39088 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(39088);DSSTox:(DTXSID70194829) 137506062338 248.128 383 6.382 731125327983497955 731117677946217510 3238 +1 1 0.025 0.025 -489.099 0.999 0.956 142.845 C18H26FN3O3 [M + H]+ C18H27FN3O3+ QRNLYVHXVXDLJN InChI=1S/C18H26FN3O3/c1-22-8-6-14(7-9-22)21-15-11-25-16(17(15)23)10-20-18(24)12-2-4-13(19)5-3-12/h2-5,14-17,21,23H,6-11H2,1H3,(H,20,24) 4-fluoro-N-({3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl}methyl)benzamide CN1CCC(CC1)NC2COC(C2O)CNC(=O)C3=CC=C(C=C3)F 1.200 162789940;75536824 COCONUT:(CNP0005295);SUPERNATURAL:(SN0313288);PUBCHEM:(162789940 75536824) 3145730 352.202 383 6.382 731125310103179798 731117677988160554 3239 +1 1 0.961 0.985 -64.518 1.000 0.923 93.384 C18H19NO4 [M + H]+ C18H20NO4+ NPNNKDMSXVRADT InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22) Alfrutamide COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O 2.874 5280537;6440659;125213 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029365 HMDB0036381);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(125213 5280537);SUPERNATURAL:(SN0251859);MESH:(5280537);FooDB:(FDB000432 FDB015259);PUBCHEM:(5280537 6440659 125213);GNPS:(CCMSLIB00000845699 CCMSLIB00000845924);COCONUT:(CNP0278544);METACYC:(CPD-440);PLANTCYC:(CPD-440);CHEBI:(17818 185384);KEGG:(C02717);DSSTox:(DTXSID101313914 DTXSID30904143);LOTUS:(Q105183185 Q104251609 Q27102643);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NPNNKDMSXVRADT-UHFFFAOYSA-N) 138369177982 314.139 383 6.383 731125297318941110 731117678030103598 3240 +1 1 0.015 0.015 -459.567 1.000 0.499 70.262 C16H21NO4 [M + H]+ C16H22NO4+ GKNYYSXDGOGFJC InChI=1S/C16H21NO4/c18-15(19)10-12-6-8-14(9-7-12)17-16(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,20)(H,18,19) 2-(4-{[(benzyloxy)carbonyl]amino}cyclohexyl)acetic acid C1CC(CCC1CC(=O)O)NC(=O)OCC2=CC=CC=C2 2.500 51341838 COCONUT:(CNP0044280);PUBCHEM:(51341838);DSSTox:(DTXSID40679830) 137441050626 292.155 383 6.383 731125332098110235 731117678067852338 3241 +1 1 0.195 0.195 -114.823 1.000 1.000 126.283 C14H16O3 [M + H]+ C14H17O3+ OMNGEVNATYFZGG InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3 6-[2-(cyclohexa-1,5-dien-1-yl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one COC1=CC(=O)OC(C1)C=CC2=CCCC=C2 2.300 5281052;441299;57417017 COCONUT:(CNP0050133);NORMAN:(NS00069808);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5281052 441299 57417017);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 103022658 233.118 383 6.384 731125301525828055 731117678143349814 3242 +1 1 0.016 0.016 -380.701 0.990 0.322 44.305 C16H21NO4 [M - H2O + H]+ C16H20NO3+ GKNYYSXDGOGFJC InChI=1S/C16H21NO4/c18-15(19)10-12-6-8-14(9-7-12)17-16(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,20)(H,18,19) 2-(4-{[(benzyloxy)carbonyl]amino}cyclohexyl)acetic acid C1CC(CCC1CC(=O)O)NC(=O)OCC2=CC=CC=C2 2.500 51341838 COCONUT:(CNP0044280);PUBCHEM:(51341838);DSSTox:(DTXSID40679830) 137441050626 274.144 383 6.386 731125312510710346 731117678181098554 3244 +1 1 0.431 0.431 -140.723 1.000 1.000 248.553 C12H12O4 [M + H]+ C12H13O4+ KVRKWGMQOATVAE InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3 7,8-dimethoxy-4-methyl-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2OC)OC 1.800 390797 COCONUT:(CNP0345179);PUBCHEM:(390797);PUBMED:(null) 2097218 221.081 383 6.386 731125308882637323 731117678218847294 3245 +1 2 0.042 0.042 -1205.121 0.052 0.107 190.878 C33H43N3O7 [M + Na]+ C33H43N3NaO7+ VIDRHQYKAFYINJ InChI=1S/C33H43N3O7/c1-19(2)18-36-33(34)35-14-13-23-16-27-21-8-11-25(38)17-24(37)10-7-20-9-12-28(39)30(42-3)26(20)6-4-5-22(15-21)29(40)31(27)43-32(23)41/h9,12,15,19,23,25,32,38-41H,5,7-8,10-11,13-14,16-18H2,1-3H3,(H3,34,35,36) N-(2-methylpropyl)-N''-(2-{7,15,22,25-tetrahydroxy-6-methoxy-13-oxo-23-oxatetracyclo[16.7.1.0⁵,¹⁰.0¹⁹,²⁴]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-21-yl}ethyl)guanidine CC(C)CN=C(N)NCCC1CC2=C(C(=C3CC#CC4=C(CCC(=O)CC(CCC2=C3)O)C=CC(=C4OC)O)O)OC1O 3.500 162838439;162838440;162838441 COCONUT:(CNP0099499);SUPERNATURAL:(SN0390961);PUBCHEM:(162838439 162838440 162838441) 3145730 616.297 383 6.387 731125326351913678 731117678260790338 3246 +1 2 0.048 0.048 -266.074 0.059 0.018 12.374 C18H19NO4 [M + Na]+ C18H19NNaO4+ LIVNCTKXZFUZPF InChI=1S/C18H19NO4/c1-13(2)19-17(20)12-22-18(21)15-10-6-7-11-16(15)23-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,19,20) 2-Phenoxybenzoic acid [2-oxo-2-(propan-2-ylamino)ethyl] ester CC(C)NC(=O)COC(=O)C1=CC=CC=C1OC2=CC=CC=C2 3.513 4544195 CHEBI:(105169);PUBCHEM:(4544195);PUBMED:(null) 98 336.121 383 6.388 731125314637222526 731117678298539078 3247 +1 1 0.104 0.104 -160.657 1.000 1.000 224.413 C13H14O3 [M + H]+ C13H15O3+ JRWKMIYLVXKKAN InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3 Bitalin A CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)CO 1.700 10262829;25763836;12414277 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0240267);HMDB:(HMDB0040358);CHEBI:(174109);SUPERNATURAL:(SN0173531);MESH:(25763836);FooDB:(FDB020086);PUBCHEM:(10262829 25763836 12414277);DSSTox:(DTXSID301318603);LOTUS:(Q104250520 Q105134140);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JRWKMIYLVXKKAN-UHFFFAOYSA-N) 138297737342 219.102 383 6.390 731125337634591584 731117678340482122 3248 +1 1 0.312 0.312 -158.122 1.000 0.969 42.192 C16H15NO3 [M + H]+ C16H16NO3+ TXEPIWDWJWVHPA InChI=1S/C16H15NO3/c1-11(18)12-7-9-13(10-8-12)17-16(19)14-5-3-4-6-15(14)20-2/h3-10H,1-2H3,(H,17,19) N-(4-acetylphenyl)-2-methoxybenzamide CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OC 2.724 721317 SUPERNATURAL:(SN0362483);PUBCHEM:(721317);DSSTox:(DTXSID901285705) 137440002050 270.113 384 6.392 731125311160144417 731117678386619470 3249 +1 1 0.075 0.075 -363.286 1.000 1.000 274.183 C17H29NO3 [M + H]+ C17H30NO3+ ULUNMVDQNTZNDR InChI=1S/C17H28NO3/c19-12-3-4-14-11(7-12)9-18-6-5-10-1-2-13(20)8-15(10)16(18)17(14)21/h10-17,19-20H,1-9H2/q-1/p+1 2,10-Dihydroxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-13-olate C1CC(CC2C1CC[NH+]3C2C(C4CCC(CC4C3)O)[O-])O 0.000 163166612 COCONUT:(CNP0468190);SUPERNATURAL:(SN0359229);PUBCHEM:(163166612) 3145730 296.223 384 6.397 731125367825192030 731117678428562514 3250 +1 2 0.021 0.021 -353.993 0.011 0.157 69.250 C21H23N5O5 [M + H]+ C21H24N5O5+ FETCBGZRWUBUOL InChI=1S/C21H23N5O5/c1-13-6-3-4-8-16(13)31-12-14(27)11-26-17-18(25(2)21(29)24-19(17)28)23-20(26)22-10-15-7-5-9-30-15/h3-9,14,27H,10-12H2,1-2H3,(H,22,23)(H,24,28,29) 8-((furan-2-ylmethyl)amino)-7-(2-hydroxy-3-(o-tolyloxy)propyl)-3-methyl-1H-purine-2,6(3H,7H)-dione CC1=CC=CC=C1OCC(CN2C3=C(N=C2NCC4=CC=CO4)N(C(=O)NC3=O)C)O 1.600 651463;983351;983354 SUPERNATURAL:(SN0083732);PUBCHEM:(651463 983351 983354);PUBMED:(null) 1048642 426.177 384 6.398 731125325160731317 731117678470505558 3251 +1 1 0.969 0.969 -37.407 1.000 1.000 66.093 C13H15NO2 [M + H]+ C13H16NO2+ DPQYCKWNRYIRIG InChI=1S/C13H15NO2/c15-12-6-3-11(4-7-12)5-8-13(16)14-9-1-2-10-14/h3-8,15H,1-2,9-10H2 (2E)-3-(4-Hydroxyphenyl)-1-(1-pyrrolidinyl)-2-propen-1-one C1CCN(C1)C(=O)C=CC2=CC=C(C=C2)O 2.130 76872472;60643004 PUBCHEM:(76872472 60643004);DSSTox:(DTXSID101194667);PUBMED:(null) 137438953538 218.118 384 6.398 731125368139764841 731117678512448602 3252 +1 1 0.289 0.289 -115.344 1.000 1.000 72.135 C13H13NO2 [M + H]+ C13H14NO2+ NFZJMRAKWPGACP InChI=1S/C13H13NO2/c15-12-7-4-10-14(12)13(16)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2 1-(3-phenylprop-2-enoyl)pyrrolidin-2-one C1CC(=O)N(C1)C(=O)C=CC2=CC=CC=C2 1.900 763255;763253 COCONUT:(CNP0277712);SUPERNATURAL:(SN0244487);PUBCHEM:(763255 763253);DSSTox:(DTXSID101212693);LOTUS:(Q105178777 Q105178778);PUBMED:(null) 137710534722 216.102 384 6.399 731125313307628135 731117678587946082 3254 +1 1 0.084 0.084 -377.741 1.000 0.983 112.888 C24H41NO10 [M + H]+ C24H42NO10+ IJASURGZDJYQGF InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29) Mycalamide A CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)O)(C)C)OC)OCO2)O)OC)C -0.100 118718436;101206463;9892314;23426005;134820178;134918171;101526808;102354995;10029076;10345974;10481318;46173852;44583760;11329571;122770;71459997;24994564 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0394094);METACYC:(CPD-21480);CHEBI:(80857);SUPERNATURAL:(SN0146968);KEGG:(C17008);MESH:(122770 10345974 44583760 46173852 101526808 134820178);PUBCHEM:(118718436 101206463 9892314 23426005 134820178 134918171 101526808 102354995 10029076 10345974 10481318 46173852 44583760 11329571 122770 71459997 24994564);DSSTox:(DTXSID501317970);LOTUS:(Q104396206 Q105113870 Q105113874);PUBMED:(null);KNAPSACK:(IJASURGZDJYQGF-UHFFFAOYSA-N) 137727314294 504.281 384 6.400 731125321960477342 731117678625694822 3255 +1 1 0.092 0.092 -211.562 1.000 0.996 61.679 C15H17NO5 [M + H]+ C15H18NO5+ FINPCZROHPDOFB InChI=1S/C15H17NO5/c17-14(16-5-1-2-6-16)10-21-15(18)11-3-4-12-13(9-11)20-8-7-19-12/h3-4,9H,1-2,5-8,10H2 (2-Oxo-2-pyrrolidin-1-ylethyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate C1CCN(C1)C(=O)COC(=O)C2=CC3=C(C=C2)OCCO3 1.500 24020266 PUBCHEM:(24020266) 2 292.119 384 6.403 731125326607766232 731117678705386606 3257 +1 1 0.024 0.024 -179.731 1.000 1.000 104.026 C10H22O4 [M + H]+ C10H23O4+ HPFDGTFXAVIVTH InChI=1S/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H,5-7H2,1-4H3 (2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-ol CC(COC(C)COC(C)COC)O 0.400 86310410;86310411;86310413;86310414;92177221;98048458;98048459;92857233;30111 NORMAN:(NS00009452);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(183311);PUBCHEM:(86310410 86310411 86310413 86310414 92177221 98048458 98048459 92857233 30111);DSSTox:(DTXSID6021616);PUBMED:(null) 137506324578 207.160 384 6.404 731125325802459850 731117678743135346 3258 +1 2 0.029 0.029 -415.563 0.014 0.012 27.901 C19H21N5O5 [M + H]+ C19H22N5O5+ XQNNSPNNNYHKMW InChI=1S/C19H21N5O5/c1-4-9-29-18(27)12-5-7-13(8-6-12)21-14(25)10-24-11-20-16-15(24)17(26)23(3)19(28)22(16)2/h5-8,11H,4,9-10H2,1-3H3,(H,21,25) propyl 4-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate CCCOC(=O)C1=CC=C(C=C1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C 1.662 3126533 SUPERNATURAL:(SN0437302);PUBCHEM:(3126533) 1048578 400.161 384 6.404 731125325626299072 731117678780884086 3259 +1 1 -Infinity -Infinity -306.126 0.999 0.999 46.488 C8H14N3O4 [M + H]+ C8H15N3O4+ JCUKEHKQWBGKSL InChI=1S/C8H14N3O4/c1-10-4-11-7(13)5(8(14)15)2-3-6(9)12/h4-5H,2-3H2,1H3,(H2,9,12)(H,14,15)(H2,10,11,13) CN[CH]NC(=O)C(CCC(=O)N)C(=O)O -4.100 59063563 PUBCHEM:(59063563) 2 217.106 384 6.405 731125335801680704 731117678818632826 3260 +1 1 0.272 0.440 -245.381 0.997 0.858 130.876 C37H44O17 [M + H]+ C37H45O17+ ZYBOIHMLMUWMAA InChI=1S/C37H44O17/c1-5-37(4,48)12-6-7-16(2)34(47)53-33-29(45)25(41)17(3)49-36(33)50-20-13-21(40)24-22(14-20)51-31(18-8-10-19(39)11-9-18)32(27(24)43)54-35-30(46)28(44)26(42)23(15-38)52-35/h5,7-11,13-14,17,23,25-26,28-30,33,35-36,38-42,44-46,48H,1,6,12,15H2,2-4H3 4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-6-methyloxan-3-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoate CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)OC(=O)C(=CCCC(C)(C=C)O)C)O)O 1.600 162857663;71600075;78128129 COCONUT:(CNP0120544);SUPERNATURAL:(SN0483391);PUBCHEM:(162857663 71600075 78128129) 3145730 761.266 384 6.405 731125415724144141 731117678860575870 3261 +1 1 0.246 0.246 -77.180 1.000 1.000 90.510 C16H17NO5 [M + H]+ C16H18NO5+ RZTXFCPQEOFMDN InChI=1S/C16H17NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-7,9-10H,8H2,1-3H3 Langkamide COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CC=CC2=O 1.600 53494929;101958491;76047319 COCONUT:(CNP0321368);SUPERNATURAL:(SN0339651);MESH:(101958491);PUBCHEM:(53494929 101958491 76047319);DSSTox:(DTXSID201129449);LOTUS:(Q105248591 Q105248594);PUBMED:(null) 137710534726 304.119 384 6.406 731125345956090785 731117678936073350 3263 +1 1 0.051 0.051 -373.729 1.000 1.000 112.063 C15H17NO7 [M + H]+ C15H18NO7+ LOLLBQOBGKUVRA InChI=1S/C15H17NO7/c1-8-5-4-6-10(14(20)21)13(8)16(9(2)15(22)23-3)11(17)7-12(18)19/h4-6,9H,7H2,1-3H3,(H,18,19)(H,20,21) 2-{(Carboxyacetyl)[(2RS)-1-methoxy-1-oxo-2-propanyl]amino}-3-methylbenzoic acid CC1=C(C(=CC=C1)C(=O)O)N(C(C)C(=O)OC)C(=O)CC(=O)O 1.200 139595940 NORMAN:(NS00003119);PUBCHEM:(139595940);DSSTox:(DTXSID201021396) 137439215618 324.108 385 6.410 731125342281880438 731117678973822090 3264 +1 1 0.132 0.132 -469.992 0.997 0.997 56.489 C24H29NO12 [M + H]+ C24H30NO12+ DXFHNEGQVDLRDO InChI=1S/C24H29NO12/c1-2-14-15(4-3-12-7-13(21(31)32)9-25(8-12)5-6-26)16(22(33)34)11-35-23(14)37-24-20(30)19(29)18(28)17(10-27)36-24/h2-4,7-9,11,14-15,17-20,23-24,26-30H,1,5-6,10H2,(H-,31,32,33,34)/p+1 5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)pyridin-1-ium-3-carboxylate C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=CC(=C[N+](=C3)CCO)C(=O)O -1.200 24879106;24879107 TeroMol:(TKC020852);SUPERNATURAL:(SN0077935);MESH:(24879107);PUBCHEM:(24879106 24879107);LOTUS:(Q110187092 Q104990979);PUBMED 277872710 524.177 385 6.410 731125331989058319 731117679011570830 3265 +1 1 0.147 0.147 -315.604 1.000 1.000 135.763 C15H19NO5 [M + H]+ C15H20NO5+ HPAYMSPTGHIORM InChI=1S/C15H19NO5/c1-18-12-9-11(10-13(19-2)15(12)20-3)5-6-14(17)16-7-4-8-21-16/h5-6,9-10H,4,7-8H2,1-3H3 1-(1,2-Oxazolidin-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCO2 1.900 6434247;38189 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434247 38189) 67108866 294.134 385 6.410 731125335491302197 731117679049319570 3266 +1 1 0.030 0.030 -448.504 0.613 0.502 43.360 C15H17NO7 [M + Na]+ C15H17NNaO7+ LOLLBQOBGKUVRA InChI=1S/C15H17NO7/c1-8-5-4-6-10(14(20)21)13(8)16(9(2)15(22)23-3)11(17)7-12(18)19/h4-6,9H,7H2,1-3H3,(H,18,19)(H,20,21) 2-{(Carboxyacetyl)[(2RS)-1-methoxy-1-oxo-2-propanyl]amino}-3-methylbenzoic acid CC1=C(C(=CC=C1)C(=O)O)N(C(C)C(=O)OC)C(=O)CC(=O)O 1.200 139595940 NORMAN:(NS00003119);PUBCHEM:(139595940);DSSTox:(DTXSID201021396) 137439215618 346.090 385 6.411 731125337106109269 731117679087068310 3267 +1 2 0.078 0.078 -225.792 0.014 0.005 56.910 C20H26O5 [M + Na]+ C20H26NaO5+ WIJVPUYDKZTGKO InChI=1S/C20H26O5/c1-12(2)7-6-8-13(3)9-10-24-16-11-15-17(18(23-5)14(16)4)20(22)25-19(15)21/h7,9,11,20,22H,6,8,10H2,1-5H3 hydroxy marilone c CC1=C(C=C2C(=C1OC)C(OC2=O)O)OCC=C(C)CCC=C(C)C 4.500 163114850 COCONUT:(CNP0435332);SUPERNATURAL:(SN0411101);PUBCHEM:(163114850);LOTUS:(Q105306286) 271581186 369.166 385 6.412 731125349936485328 731117679129011354 3268 +1 1 0.496 0.496 -136.025 1.000 0.982 35.314 C38H40N2O10 [M + H]+ C38H41N2O10+ IFNFMIMLJKQPGW InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46) 7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-N2,N3-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O 4.800 163043958;163043959;45360150;46888126 COCONUT:(CNP0325633);SUPERNATURAL:(SN0144311);PUBCHEM:(163043958 163043959 45360150 46888126);LOTUS:(Q105112254);GNPS:(CCMSLIB00000847776 CCMSLIB00000846682);PUBMED:(null) 271585346 685.277 385 6.413 731125364834653234 731117679170954398 3269 +1 1 0.540 0.540 -229.969 1.000 1.000 62.659 C16H19NO5 [M + H]+ C16H20NO5+ NLDFRYFDOLAMCA InChI=1S/C16H19NO5/c1-12(18)22-14-5-3-13(11-15(14)20-2)4-6-16(19)17-7-9-21-10-8-17/h3-6,11H,7-10H2,1-2H3 [2-Methoxy-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl] acetate CC(=O)OC1=C(C=C(C=C1)C=CC(=O)N2CCOCC2)OC 1.200 6444744;204534 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6444744 204534) 67108866 306.134 385 6.414 731125367221212242 731117679208703138 3270 +1 1 0.915 0.981 -26.239 1.000 0.913 76.136 C17H17NO3 [M + H]+ C17H18NO3+ RXGUTQNKCXHALN InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21) Paprazine C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O 2.887 5372945;13939145;89322 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0039521 HMDB0304448);BloodExposome:(5372945 89322);SUPERNATURAL:(SN0337741);MESH:(5372945);FooDB:(FDB019132 FDB031080);PUBCHEM:(5372945 13939145 89322);COCONUT:(CNP0182970);NORMAN:(NS00097219);METACYC:(CPD-8943);PLANTCYC:(CPD-8943);CHEBI:(65665 181326);DSSTox:(DTXSID20942534 DTXSID401318618);LOTUS:(Q105247026 Q82919552 Q27134147);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RXGUTQNKCXHALN-UHFFFAOYSA-N) 138302326910 284.129 385 6.418 731125335969452875 731117679250646182 3271 +1 1 0.032 0.032 -137.750 1.000 1.000 153.035 C18H14O4 [M + H]+ C18H15O4+ YRCUGKQNIYGAON InChI=1S/C18H14O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22) C1=CC=C(C=C1)C=C(C(=CC2=CC=CC=C2)C(=O)O)C(=O)O 3.500 17972079;6994954;6271109;11231690;287391 COCONUT:(CNP0476481);SUPERNATURAL:(SN0458060);PUBCHEM:(17972079 6994954 6271109 11231690 287391);PUBMED:(null) 3145794 295.097 385 6.419 731125343087186828 731117679292589226 3272 +1 1 0.761 0.761 -169.073 0.999 0.947 29.614 C37H46O16 [M + Na]+ C37H46NaO16+ BRQYJHIEKGIPFQ InChI=1S/C37H46O16/c1-45-24-10-18(5-7-22(24)40)34-20-15-49-16-21(20)35(53-34)19-11-26(47-3)36(27(12-19)48-4)50-28(13-38)30(41)17-6-8-23(25(9-17)46-2)51-37-33(44)32(43)31(42)29(14-39)52-37/h5-12,20-21,28-35,37-44H,13-16H2,1-4H3 (1S,3abeta,6abeta)-Tetrahydro-1beta-(3-methoxy-4-hydroxyphenyl)-3beta-[3,5-dimethoxy-4-[(1R,2S)-1-(hydroxymethyl)-2-hydroxy-2-[3-methoxy-4-(beta-D-glucopyranosyloxy)phenyl]ethoxy]phenyl]-1H,3H-furo[3,4-c]furan COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C4C5COCC5C(O4)C6=CC(=C(C=C6)O)OC 0.600 101937513;101937516 PUBCHEM:(101937513 101937516) 2 769.269 385 6.419 731125374657713312 731117679330337966 3273 +1 2 0.085 0.085 -406.178 0.057 0.057 116.214 C27H41NO12 [M + H]+ C27H42NO12+ TZPDQEJHMXEBBC InChI=1S/C27H41NO12/c1-4-17-18(7-6-15-10-16(24(33)34)12-28(11-15)8-9-29)19(25(35)36-3)14-38-26(17)40-27-23(37-5-2)22(32)21(31)20(13-30)39-27/h4,6-7,14-18,20-23,26-27,29-32H,1,5,8-13H2,2-3H3,(H,33,34) 5-[2-[3-ethenyl-2-[3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate CCOC1C(C(C(OC1OC2C(C(C(=CO2)C(=O)OC)C=CC3CC(CN(C3)CCO)C(=O)O)C=C)CO)O)O -2.700 162810402;162810403;162810404;162810405 COCONUT:(CNP0057247);PUBCHEM:(162810402 162810403 162810404 162810405) 2097154 572.271 385 6.419 731125386120746250 731117679372281010 3274 +1 1 0.057 0.057 -976.878 0.999 0.988 148.735 C41H47N3O10 [M + Na]+ C41H47N3NaO10+ AHTODPIRRFFWPX InChI=1S/C41H47N3O10/c1-24-10-9-13-28(45)12-8-6-7-11-27-20-33(46)38(39(48)37(27)41(50)54-24)30(26-14-16-29(51-3)17-15-26)22-36(47)42-18-19-44-25(2)43-32-23-35(53-5)34(52-4)21-31(32)40(44)49/h7,11,14-17,20-21,23-24,30,46,48H,6,8-10,12-13,18-19,22H2,1-5H3,(H,42,47) 3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-N-[2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCN3C(=NC4=CC(=C(C=C4C3=O)OC)OC)C)C5=CC=C(C=C5)OC)O 5.100 162958154;135640250 COCONUT:(CNP0229105);SUPERNATURAL:(SN0006016);PUBCHEM:(162958154 135640250) 3145730 764.313 385 6.421 731125446711662418 731117679410029750 3275 +1 1 0.628 0.628 -112.697 1.000 1.000 160.549 C25H40O11 [M + H]+ C25H41O11+ DKAABSYMMFBYGO InChI=1S/C25H40O11/c1-13-8-15(26)9-24(3,4)16(13)7-6-14(2)35-23-22(32)21(31)20(30)17(36-23)12-34-19(29)11-25(5,33)10-18(27)28/h8,14,16-17,20-23,30-33H,6-7,9-12H2,1-5H3,(H,27,28) 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)butan-2-yloxy]oxan-2-yl]methoxy]pentanoic acid CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O)(C)C -0.700 146116197 PUBCHEM:(146116197) 2 517.265 385 6.422 731125340834845547 731117679451972794 3276 +1 1 0.120 0.120 -175.750 1.000 0.500 142.530 C22H34O11 [M - H2O + H]+ C22H33O10+ NDXNDFZNVKUPCJ InChI=1S/C22H34O11/c1-4-11(2)6-5-7-12(3)10-30-21-19(29)17(27)20(14(9-24)32-21)33-22-18(28)16(26)15(25)13(8-23)31-22/h4-7,13-29H,1-2,8-10H2,3H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyl-6-methylideneocta-2,4,7-trienoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CC=CC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.600 60138497;90917949 PUBCHEM:(60138497 90917949) 2 457.208 385 6.422 731125379829290178 731117679493915838 3277 +1 1 0.103 0.103 -176.774 1.000 0.333 120.423 C22H34O11 [M - H4O2 + H]+ C22H31O9+ NDXNDFZNVKUPCJ InChI=1S/C22H34O11/c1-4-11(2)6-5-7-12(3)10-30-21-19(29)17(27)20(14(9-24)32-21)33-22-18(28)16(26)15(25)13(8-23)31-22/h4-7,13-29H,1-2,8-10H2,3H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyl-6-methylideneocta-2,4,7-trienoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CC=CC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.600 60138497;90917949 PUBCHEM:(60138497 90917949) 2 439.197 385 6.422 731125450994046880 731117679531664578 3278 +1 1 0.261 0.500 -180.076 0.999 0.974 36.532 C20H21NO3 [M + H]+ C20H22NO3+ VOBOKMKHEYYRGG InChI=1S/C20H21NO3/c1-21(2)9-8-14-11-18-20(24-12-23-18)19-16(14)6-4-13-10-15(22-3)5-7-17(13)19/h4-7,10-11H,8-9,12H2,1-3H3 Uvariopsine CN(C)CCC1=CC2=C(C3=C1C=CC4=C3C=CC(=C4)OC)OCO2 4.500 13895191 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0268381);SUPERNATURAL:(SN0395525);MESH:(13895191);PUBCHEM:(13895191);LOTUS:(Q105290086);PUBMED:(null);KNAPSACK:(VOBOKMKHEYYRGG-UHFFFAOYSA-N) 288358486 324.160 385 6.424 731125342529344385 731117679569413318 3279 +1 1 0.061 0.061 -289.273 1.000 0.981 36.300 C14H17NO2 [M + H]+ C14H18NO2+ CVYSNJHVKMVWDJ InChI=1S/C14H17NO2/c1-2-3-4-8-11-15-14(16)17-12-13-9-6-5-7-10-13/h1,5-7,9-10H,3-4,8,11-12H2,(H,15,16) benzyl N-(hex-5-yn-1-yl)carbamate C#CCCCCNC(=O)OCC1=CC=CC=C1 2.700 89407461 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(89407461) 67108866 232.134 386 6.426 731125346480378797 731117679611356362 3280 +1 1 0.480 0.498 -189.774 0.999 0.999 47.764 C20H23NO3 [M + H]+ C20H24NO3+ HIGPYKBZLWYMDX InChI=1S/C20H23NO3/c1-21(2,22)12-11-15-13-18(23-3)20(24-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3 Atherosperminine N-oxide C[N+](C)(CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC)[O-] 4.100 10404054 SUPERNATURAL:(SN0126396);PUBCHEM:(10404054);LOTUS:(Q104397937);PUBMED:(null) 269484098 326.176 386 6.426 731125347059192760 731117679649105102 3281 +1 1 0.024 0.024 -346.311 1.000 0.995 28.253 C17H19NO6 [M + H]+ C17H20NO6+ SGFADPVAFNZBOF InChI=1S/C17H19NO6/c19-10-12-23-17(21)18-9-11-22-14-5-7-16(8-6-14)24-15-3-1-13(20)2-4-15/h1-8,19-20H,9-12H2,(H,18,21) 2-hydroxyethyl N-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]carbamate C1=CC(=CC=C1O)OC2=CC=C(C=C2)OCCNC(=O)OCCO 2.141 139597061 NORMAN:(NS00067365);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(139597061);DSSTox:(DTXSID301028690);PUBCHEMANNOTATIONDRUG:(null) 137539878914 334.129 386 6.429 731125347763835844 731117679686853842 3282 +1 1 0.079 0.233 -187.745 0.999 0.553 60.648 C19H21NO3 [M + H]+ C19H22NO3+ MSWCCGRXAZXAPP InChI=1S/C19H21NO3/c1-20-9-8-11-10-14(22-2)19(23-3)16-12-6-4-5-7-13(12)18(21)17(20)15(11)16/h4-7,10,17-18,21H,8-9H2,1-3H3 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-8-ol CN1CCC2=CC(=C(C3=C2C1C(C4=CC=CC=C43)O)OC)OC 2.300 85345641;10957902 COCONUT:(CNP0169151);SUPERNATURAL:(SN0234461);PUBCHEM:(85345641 10957902) 3145730 312.160 386 6.431 731125385021838579 731117679728796886 3283 +1 1 0.537 0.754 -84.937 1.000 1.000 179.457 C11H10O4 [M + H]+ C11H11O4+ CHBBSMUTOCUVDW InChI=1S/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3 7,8-dimethoxy-2H-chromen-2-one COC1=C(C2=C(C=C1)C=CC(=O)O2)OC 1.900 142768 COCONUT:(CNP0290927);BloodExposome:(142768);SUPERNATURAL:(SN0045563);MESH:(142768);PUBCHEM:(142768);DSSTox:(DTXSID70179212);LOTUS:(Q72461386);PUBMED:(null) 137714729030 207.066 386 6.433 731125352243352549 731117679766545626 3284 +1 1 0.264 0.264 -274.627 1.000 1.000 178.552 C23H33NO4 [M + H]+ C23H34NO4+ UZDOVFQBMXXVLO InChI=1S/C23H33NO4/c1-3-11-27-21-16-19-5-9-24(23(25)15-18-7-13-26-14-8-18)10-6-20(19)17-22(21)28-12-4-2/h7,16-17H,3-6,8-15H2,1-2H3 2-(3,6-dihydro-2H-pyran-4-yl)-1-(7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone CCCOC1=C(C=C2CCN(CCC2=C1)C(=O)CC3=CCOCC3)OCCC 3.400 166244338 PUBCHEM:(166244338) 2 388.249 386 6.433 731125471705520315 731117679808488670 3285 +1 1 0.067 0.082 -265.363 1.000 1.000 121.376 C18H25NO10 [M + H]+ C18H26NO10+ FFQZDUPSNPAFTE InChI=1S/C18H25NO10/c1-9(21)19-14-12(22)7-18(17(25)26,29-16(14)15(24)13(23)8-20)28-11-5-3-4-10(6-11)27-2/h3-6,12-16,20,22-24H,7-8H2,1-2H3,(H,19,21)(H,25,26) N-Acetyl-2-O-(3-methoxyphenyl)neuraminic acid CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2=CC=CC(=C2)OC)O -1.100 50989835;10136572;131864253;189071;3548973 MESH:(189071);PUBCHEM:(50989835 10136572 131864253 189071 3548973);DSSTox:(DTXSID00947668 DTXSID201253367);PUBMED:(null) 137438953542 416.156 386 6.434 731125364692046887 731117679846237410 3286 +1 1 0.647 0.647 -245.820 1.000 0.866 58.687 C16H19NO5 [M + Na]+ C16H19NNaO5+ NLDFRYFDOLAMCA InChI=1S/C16H19NO5/c1-12(18)22-14-5-3-13(11-15(14)20-2)4-6-16(19)17-7-9-21-10-8-17/h3-6,11H,7-10H2,1-2H3 [2-Methoxy-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl] acetate CC(=O)OC1=C(C=C(C=C1)C=CC(=O)N2CCOCC2)OC 1.200 6444744;204534 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6444744 204534) 67108866 328.117 386 6.437 731125476830959858 731117679888180454 3287 +1 1 0.716 0.716 -95.633 1.000 1.000 75.796 C15H17NO4 [M + H]+ C15H18NO4+ GVWOCLYEMNMTKA InChI=1S/C15H17NO4/c1-11-9-16(6-7-18-11)15(17)5-3-12-2-4-13-14(8-12)20-10-19-13/h2-5,8,11H,6-7,9-10H2,1H3 (E)-3-(1,3-benzodioxol-5-yl)-1-(2-methylmorpholin-4-yl)prop-2-en-1-one CC1CN(CCO1)C(=O)C=CC2=CC3=C(C=C2)OCO3 1.830 51305903 PUBCHEM:(51305903) 2 276.124 387 6.443 731125371696534666 731117679925929194 3288 +1 1 0.038 0.038 -668.768 0.999 0.940 43.866 C38H42N2O11 [M + H]+ C38H43N2O11+ FYIFMJORFGEHIK InChI=1S/C38H42N2O11/c1-20(2)27-12-13-28(49-33(44)25-10-8-14-39-17-25)37-19-46-36(7,31(27)37)35(50-34(45)26-11-9-15-40-18-26)38(51-24(6)43)16-21(3)30(47-22(4)41)29(38)32(37)48-23(5)42/h8-15,17-18,21,27-32,35H,1,16,19H2,2-7H3 2,4,7-tris(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-14-yl pyridine-3-carboxylate CC1CC2(C(C1OC(=O)C)C(C34COC(C3C(C=CC4OC(=O)C5=CN=CC=C5)C(=C)C)(C2OC(=O)C6=CN=CC=C6)C)OC(=O)C)OC(=O)C 4.100 101683625;162910860 COCONUT:(CNP0179730);TeroMol:(TKC005426);SUPERNATURAL:(SN0098784);PUBCHEM:(101683625 162910860);LOTUS:(Q105004492) 279969794 703.287 387 6.445 731125350968284122 731117679967872238 3289 +1 4 0.030 0.030 -312.711 0.069 0.052 37.809 C29H49N9O14 [M + H]+ C29H50N9O14+ PVOAJDXMWUGTAI InChI=1S/C29H49N9O14/c1-16(41)36(50)10-4-7-19-26(46)32-20(8-5-11-37(51)17(2)42)27(47)33-21(9-6-12-38(52)18(3)43)28(48)35-23(15-40)29(49)34-22(14-39)25(45)30-13-24(44)31-19/h19-23,39-40,50-52H,4-15H2,1-3H3,(H,30,45)(H,31,44)(H,32,46)(H,33,47)(H,34,49)(H,35,48) N-(3-{5,8-bis[3-(N-hydroxyacetamido)propyl]-11,14-bis(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl}propyl)-N-hydroxyacetamide CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CO)CO)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O -4.900 101241242;162826670;24954019 COCONUT:(CNP0380800);SUPERNATURAL:(SN0296310);MESH:(101241242);PUBCHEM:(101241242 162826670 24954019);DSSTox:(DTXSID50911697);LOTUS:(Q105215547);PUBMED 137710534726 748.345 387 6.445 731125362158687241 731117680043369718 3291 +1 2 0.404 0.404 -364.535 0.026 0.291 50.903 C34H38N8O9 [M + Na]+ C34H38N8NaO9+ KEFCJVRPJIGHJP InChI=1S/C34H38N8O9/c43-30(19-40(21-32(46)47)15-13-39(20-31(44)45)14-16-41(22-33(48)49)23-34(50)51)38-25-9-10-27-24(17-25)7-8-26(37-27)18-42(28-5-1-3-11-35-28)29-6-2-4-12-36-29/h1-12,17H,13-16,18-23H2,(H,38,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51) N-[2-[Bis(2-pyridyl)aminomethyl]-6-quinolinylcarbamoylmethyl]-N-[2-[2-[bis(carboxymethyl)amino]ethyl(carboxymethyl)amino]ethyl]glycine C1=CC=NC(=C1)N(CC2=NC3=C(C=C2)C=C(C=C3)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C4=CC=CC=N4 -5.200 102257249 PUBCHEM:(102257249) 2 725.269 387 6.445 731125390000477504 731117680005620978 3290 +1 1 0.070 0.070 -314.829 1.000 1.000 75.430 C20H23NO6 [M + H]+ C20H24NO6+ BDRTZXBHPMDADX InChI=1S/C20H23NO6/c1-25-16-10-13(4-6-15(16)22)5-7-19(23)21-9-8-14-11-17(26-2)20(24)18(12-14)27-3/h4-7,10-12,22,24H,8-9H2,1-3H3,(H,21,23) N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide COC1=CC(=CC(=C1O)OC)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC 2.848 73155225;11964492 COCONUT:(CNP0227058);SUPERNATURAL:(SN0022735);PUBCHEM:(73155225 11964492);LOTUS:(Q104924638 Q104924637);PUBMED:(null) 271581250 374.161 387 6.453 731125363479893008 731117680081118458 3292 +1 1 0.027 0.027 -366.257 1.000 1.000 114.580 C10H12F2N2O6 [M + K]+ C10H12F2KN2O6+ BXHWKGLMPCAUQA InChI=1S/C10H12F2N2O6/c11-3-1-14(10(19)13-8(3)18)9-7(17)5(12)6(16)4(2-15)20-9/h1,4-7,9,15-17H,2H2,(H,13,18,19) 5-Fluoro-1-[4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]pyrimidine-2,4-dione C1=C(C(=O)NC(=O)N1C2C(C(C(C(O2)CO)O)F)O)F -1.837 389397;46888422;46916271 PUBCHEMANNOTATIONBIO;PUBCHEM:(389397 46888422 46916271);PUBMED 16777282 333.030 387 6.453 731125382144546012 731117680118867198 3293 +1 1 0.125 0.125 -265.185 1.000 1.000 68.491 C14H17NO5 [M + K]+ C14H17KNO5+ HABRVLDLGFSKNH InChI=1S/C14H17NO5/c1-9(16)15-7-6-12-4-5-13(19-10(2)17)14(8-12)20-11(3)18/h4-5,8H,6-7H2,1-3H3,(H,15,16) 2-(acetyloxy)-5-(2-acetamidoethyl)phenyl acetate CC(=O)NCCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C 1.000 335080 COCONUT:(CNP0297844);SUPERNATURAL:(SN0119969);PUBCHEM:(335080);DSSTox:(DTXSID30319273) 137442099202 318.075 387 6.453 731125393351726456 731117680156615938 3294 +1 1 0.043 0.079 -291.209 1.000 1.000 133.384 C14H17NO5 [M - H2O + H]+ C14H16NO4+ DASASTQVDLGJGI InChI=1S/C14H17NO5/c1-3-20-12(17)8-9(2)15-13(14(18)19)10-4-6-11(16)7-5-10/h4-7,13,16H,3,8H2,1-2H3,(H,18,19) (2R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)acetic acid CCOC(=O)CC(=NC(C1=CC=C(C=C1)O)C(=O)O)C 1.600 20843462;16205969 NORMAN:(NS00062930);PUBCHEM:(20843462 16205969) 262146 262.108 387 6.454 731125385109918974 731117680232113418 3296 +1 1 0.059 0.084 -285.804 1.000 1.000 63.743 C16H24N2O5 [M + H]+ C16H25N2O5+ ZRYGVUNFLKWGQH InChI=1S/C16H24N2O5/c1-16(2,3)23-14(20)17-9-13(10-19)18-15(21)22-11-12-7-5-4-6-8-12/h4-8,13,19H,9-11H2,1-3H3,(H,17,20)(H,18,21) tert-butyl N-(2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropyl)carbamate CC(C)(C)OC(=O)NCC(CO)NC(=O)OCC1=CC=CC=C1 1.500 22467359;51340611;10734767 COCONUT:(CNP0349202);PUBCHEM:(22467359 51340611 10734767) 2097154 325.176 387 6.455 731125373781103765 731117680274056462 3297 +1 1 -Infinity -Infinity -178.174 0.998 0.637 58.061 C14H14NO3 [M + H]+ C14H15NO3+ NSAZQXBRUDBQOR InChI=1S/C14H14NO3/c1-16-11-6-4-10(5-7-11)12-9-15-14(18-3)8-13(12)17-2/h4-7,9H,1-3H3 COC1=CC=C(C=C1)C2=C[N]C(=C=C2OC)OC 1.500 101349309 PUBCHEM:(101349309) 2 245.105 387 6.456 731125365954532413 731117680315999506 3298 +1 1 0.015 0.015 -286.535 1.000 0.998 59.114 C14H15NO3 [M + H]+ C14H16NO3+ YKSWANWZIBMPIT InChI=1S/C14H15NO3/c16-13(15-7-3-4-8-15)11-9-10-5-1-2-6-12(10)18-14(11)17/h1-2,5-6,11H,3-4,7-9H2 3-(1-Pyrrolidinylcarbonyl)hydrocoumarin C1CCN(C1)C(=O)C2CC3=CC=CC=C3OC2=O 1.900 205559 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(205559);DSSTox:(DTXSID40939481) 137506062338 246.113 387 6.457 731125367191852104 731117680353748246 3299 +1 1 0.041 0.038 -248.495 1.000 0.333 96.765 C14H13NO3 [M + H]+ C14H14NO3+ SPUGSTAFPSRNFE InChI=1S/C14H13NO3/c16-12-8-6-11(7-9-12)15-14(17)10-18-13-4-2-1-3-5-13/h1-9,16H,10H2,(H,15,17) N-(4-hydroxyphenyl)-2-phenoxyacetamide C1=CC=C(C=C1)OCC(=O)NC2=CC=C(C=C2)O 2.418 836385 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(836385) 16777218 244.097 387 6.457 731125369628742773 731117680395691290 3300 +1 1 0.089 0.046 -275.024 1.000 0.206 92.810 C23H41NO12 [M + H]+ C23H42NO12+ SNUCZYKQDVOECZ InChI=1S/C23H41NO12/c1-11-20(35-22-21(36-23(31)24-2)19(30)17(28)15(10-26)34-22)18(29)16(27)14(33-11)9-13-4-3-12(13)5-7-32-8-6-25/h11-22,25-30H,3-10H2,1-2H3,(H,24,31) [(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-[[2-[2-(2-hydroxyethoxy)ethyl]cyclobutyl]methyl]-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] N-methylcarbamate CC1C(C(C(C(O1)CC2CCC2CCOCCO)O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)NC -1.400 134350683 PUBCHEM:(134350683) 2 524.271 387 6.457 731125380345189586 731117680433440030 3301 +1 1 0.044 0.044 -266.302 1.000 1.000 53.535 C14H17NO5 [M + Na]+ C14H17NNaO5+ DSBVWZKRZSRPKZ InChI=1S/C14H17NO5/c1-2-9(13(17)18)5-8-12(16)15-11-6-3-10(4-7-11)14(19)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,15,16)(H,17,18)(H,19,20) 4-(4-carboxy-4-ethylbutanamido)benzoic acid CCC(CCC(=O)NC1=CC=C(C=C1)C(=O)O)C(=O)O 1.300 7079401;7079402;3275763;3275764;754192;754194 COCONUT:(CNP0370561);SUPERNATURAL:(SN0073944);PUBCHEM:(7079401 7079402 3275763 3275764 754192 754194) 3145730 302.101 387 6.457 731125389459412265 731117680471188770 3302 +1 1 0.213 0.213 -123.696 0.998 0.367 169.329 C28H46O16 [M + H]+ C28H47O16+ HSPBOEXAWVEYDW InChI=1S/C28H46O16/c1-11(2)13-5-3-12(4-6-13)10-39-26-22(37)19(34)24(15(8-30)41-26)44-28-23(38)20(35)25(16(9-31)42-28)43-27-21(36)18(33)17(32)14(7-29)40-27/h3,13-38H,1,4-10H2,2H3 7-[4-O-[4-O-(alpha-D-Glucopyranosyl)-alpha-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-p-mentha-1,8-diene CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O -3.800 101850093 TeroMol:(TKC084201);PUBCHEM:(101850093) 8388610 639.287 388 6.459 731125376159274156 731117680550880554 3304 +1 1 0.157 0.157 -180.962 1.000 0.997 50.242 C28H46O16 [M + Na]+ C28H46NaO16+ HSPBOEXAWVEYDW InChI=1S/C28H46O16/c1-11(2)13-5-3-12(4-6-13)10-39-26-22(37)19(34)24(15(8-30)41-26)44-28-23(38)20(35)25(16(9-31)42-28)43-27-21(36)18(33)17(32)14(7-29)40-27/h3,13-38H,1,4-10H2,2H3 7-[4-O-[4-O-(alpha-D-Glucopyranosyl)-alpha-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-p-mentha-1,8-diene CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O -3.800 101850093 TeroMol:(TKC084201);PUBCHEM:(101850093) 8388610 661.268 388 6.459 731125393834071438 731117680630572338 3306 +1 1 0.079 0.079 -110.338 1.000 1.000 211.262 C22H36O11 [M + H]+ C22H37O11+ RZHZQCHPJQPTGH InChI=1S/C22H36O11/c1-10(2)12-5-3-11(4-6-12)8-30-21-20(29)18(27)16(25)14(33-21)9-31-22-19(28)17(26)15(24)13(7-23)32-22/h3,12-29H,1,4-9H2,2H3 (4beta-Isopropenyl-1-cyclohexenyl)methyl 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.600 101222780;102508932;102244317 TeroMol:(TKC084181);PUBCHEM:(101222780 102508932 102244317) 8388610 477.234 388 6.459 731125399638988192 731117680513131814 3303 +1 2 0.209 0.209 -121.737 0.164 0.184 213.611 C28H46O16 [M + H3N + H]+ C28H50NO16+ HSPBOEXAWVEYDW InChI=1S/C28H46O16/c1-11(2)13-5-3-12(4-6-13)10-39-26-22(37)19(34)24(15(8-30)41-26)44-28-23(38)20(35)25(16(9-31)42-28)43-27-21(36)18(33)17(32)14(7-29)40-27/h3,13-38H,1,4-10H2,2H3 7-[4-O-[4-O-(alpha-D-Glucopyranosyl)-alpha-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-p-mentha-1,8-diene CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O -3.800 101850093 TeroMol:(TKC084201);PUBCHEM:(101850093) 8388610 656.313 388 6.459 731125409856312818 731117680592823598 3305 +1 1 0.064 0.064 -222.575 1.000 1.000 91.797 C14H17NO5 [M + H]+ C14H18NO5+ GGGUKEUZOYLABH InChI=1S/C14H17NO5/c1-3-20-12(17)8-9(2)15-13(14(18)19)10-4-6-11(16)7-5-10/h4-8,13,15-16H,3H2,1-2H3,(H,18,19) (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-(4-hydroxyphenyl)acetate CCOC(=O)C=C(C)NC(C1=CC=C(C=C1)O)C(=O)O 2.600 124556786;6912894;20836201;15965526;154270527;6436696;153701925;92973677;93855;57353948 NORMAN:(NS00053587 NS00089502 NS00090245);PUBCHEM:(124556786 6912894 20836201 15965526 154270527 6436696 153701925 92973677 93855 57353948);DSSTox:(DTXSID701341119) 137439215618 280.119 388 6.464 731125378478724278 731117680668321078 3307 +1 1 0.535 0.535 -111.396 1.000 0.998 92.886 C13H17NO2 [M + H]+ C13H18NO2+ UGLBJEVRJPYHEO InChI=1S/C13H17NO2/c1-2-3-4-13(16)14-10-9-11-5-7-12(15)8-6-11/h3-8,15H,2,9-10H2,1H3,(H,14,16) N-[2-(4-hydroxyphenyl)ethyl]pent-2-enamide CCC=CC(=O)NCCC1=CC=C(C=C1)O 2.400 153919299 PUBCHEM:(153919299) 2 220.134 388 6.466 731125394324805017 731117680710264122 3308 +1 1 0.083 0.083 -437.233 1.000 0.844 141.166 C26H43NO11 [M + H]+ C26H44NO11+ FBGHXNNNCWRJJE InChI=1S/C26H43NO11/c1-13-14(2)38-26(33-6,11-16(13)28)21(30)23(31)27-24-20-19(34-12-35-24)22(32-5)25(3,4)17(37-20)10-15-8-7-9-18(29)36-15/h13-15,17-22,24,29-30H,7-12H2,1-6H3,(H,27,31) 2-hydroxy-N-{6-[(6-hydroxyoxan-2-yl)methyl]-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-4-yl}-2-(2-methoxy-5,6-dimethyl-4-oxooxan-2-yl)acetamide CC1C(OC(CC1=O)(C(C(=O)NC2C3C(C(C(C(O3)CC4CCCC(O4)O)(C)C)OC)OCO2)O)OC)C 0.300 162966399;162966400 COCONUT:(CNP0237762);SUPERNATURAL:(SN0081036);PUBCHEM:(162966399 162966400) 3145730 546.292 388 6.470 731125406316320217 731117680752207166 3309 +1 1 0.577 0.577 -136.724 1.000 0.999 106.423 C19H20O5 [M + H]+ C19H21O5+ VWHYFMQKJYFLCC InChI=1S/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2 Hirsutenone C1=CC(=C(C=C1CCC=CC(=O)CCC2=CC(=C(C=C2)O)O)O)O 3.100 66954880;637394 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0123646);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637394 66954880);CHEBI:(183478);SUPERNATURAL:(SN0401870);MESH:(637394);PUBCHEM:(66954880 637394);DSSTox:(DTXSID00873736);LOTUS:(Q105298102 Q72482499);GNPS:(CCMSLIB00000847068);PUBMED:(null);KNAPSACK:(VWHYFMQKJYFLCC-UHFFFAOYSA-N) 137798619254 329.139 388 6.470 731125416030328344 731117680789955906 3310 +1 1 0.092 0.092 -311.934 1.000 0.996 115.166 C22H37NO10 [M + H]+ C22H38NO10+ DMUIWVYYEDVXRR InChI=1S/C22H37NO10/c24-6-12-15(26)16(27)19(30)22(32-12)33-20-13(7-25)31-21(18(29)17(20)28)23-14-10-2-8-1-9(4-10)5-11(14)3-8/h8-30H,1-7H2 Glc(a1-4)Glc(b)-NHAd C1C2CC3CC1CC(C2)C3NC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O -2.100 10050615;3075384 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(10050615 3075384);DSSTox:(DTXSID20170512) 137506062338 476.250 388 6.474 731125384786957543 731117680831898950 3311 +1 3 0.078 0.078 -188.680 0.129 0.121 1.236 C15H20F2N2OS [M + K]+ C15H20F2KN2OS+ QCESDLGDGVXKNW InChI=1S/C15H20F2N2OS/c1-2-9-19(10-11-3-4-11)15(21)18-12-5-7-13(8-6-12)20-14(16)17/h5-8,11,14H,2-4,9-10H2,1H3,(H,18,21) 1-(Cyclopropylmethyl)-3-[4-(difluoromethoxy)phenyl]-1-propylthiourea CCCN(CC1CC1)C(=S)NC2=CC=C(C=C2)OC(F)F 4.300 2374465 PUBCHEM:(2374465) 2 353.090 388 6.474 731125420371433054 731117680869647690 3312 +1 1 0.261 0.261 -148.116 1.000 0.989 23.331 C22H28O7 [M + Na]+ C22H28NaO7+ YCCPYTPBHUIHGW InChI=1S/C22H28O7/c1-23-17-9-13(10-18(24-2)21(17)27-5)15-7-8-16(29-15)14-11-19(25-3)22(28-6)20(12-14)26-4/h9-12,15-16H,7-8H2,1-6H3 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran COC1=CC(=CC(=C1OC)OC)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC 3.500 6917920;23256655;10408929;115216;44299770 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0243589);BloodExposome:(10408929 115216);MESH:(115216 10408929);PUBCHEM:(6917920 23256655 10408929 115216 44299770);DSSTox:(DTXSID201200718 DTXSID30912864);PUBMED:(null) 137459925070 427.173 389 6.476 731125386628257044 731117680940950866 3314 +1 1 0.305 0.380 -115.021 1.000 1.000 103.430 C13H12O2 [M + H]+ C13H13O2+ RSBOFKOICCVYNF InChI=1S/C13H12O2/c1-9(14)10-7-8-13(15-2)12-6-4-3-5-11(10)12/h3-8H,1-2H3 1-(4-Methoxy-1-naphthyl)ethanone CC(=O)C1=CC=C(C2=CC=CC=C21)OC 2.800 249921 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0245676);BloodExposome:(249921);PUBCHEM:(249921);DSSTox:(DTXSID40290463) 137459925002 201.091 389 6.476 731125387584558366 731117680982893910 3315 +1 2 0.072 0.072 -367.884 0.143 0.143 118.702 C18H25N3O4 [M + Na]+ C18H25N3NaO4+ PSWBKVWMVVCATC InChI=1S/C18H25N3O4/c1-24-16-4-2-15(3-5-16)18(23)21-8-6-19(7-9-21)14-17(22)20-10-12-25-13-11-20/h2-5H,6-14H2,1H3 COC1=CC=C(C=C1)C(=O)N2CCN(CC2)CC(=O)N3CCOCC3 0.300 6942442;779179 COCONUT:(CNP0462540);SUPERNATURAL:(SN0294297);PUBCHEM:(6942442 779179);DSSTox:(DTXSID7046384);PUBMED 137442099266 370.173 389 6.476 731125401274766766 731117681024836954 3316 +1 1 0.969 0.969 -10.826 1.000 1.000 184.948 C22H26O6 [M - H2O + H]+ C22H25O5+ PEUUVVGQIVMSAW InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3 Eudesmin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC 2.900 6992053;6993828;16464946;137795855;7000209;7068868;7299790;101876449;6326690;16760079;1549047;1715374;24011677;73117;234823;325601;325602;467005;12309534;11870582 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(137795855 73117 234823 325601);SUPERNATURAL:(SN0283466);MESH:(73117 234823 325601);PUBCHEM:(6992053 6993828 16464946 137795855 7000209 7068868 7299790 101876449 6326690 16760079 1549047 1715374 24011677 73117 234823 325601 325602 467005 12309534 11870582);GNPS:(CCMSLIB00000849000);COCONUT:(CNP0163646);CHEBI:(23);KEGG:(C10561);DSSTox:(DTXSID50951699 DTXSID701318017);LOTUS:(Q105207376 Q105207402 Q104251415 Q104398763 Q105207390 Q27105196 Q104397385 Q27284845);PUBMED:(null);KNAPSACK:(PEUUVVGQIVMSAW-UHFFFAOYSA-N) 137798619510 369.170 389 6.477 731125391325877589 731117681066779998 3317 +1 1 0.093 0.093 -170.144 1.000 1.000 85.117 C17H18N2O4 [M + H]+ C17H19N2O4+ IDMPEWXHBJHVIQ InChI=1S/C17H18N2O4/c1-22-16(20)18-14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)19-17(21)23-2/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21) methyl N-[4-({4-[(methoxycarbonyl)amino]phenyl}methyl)phenyl]carbamate COC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OC 3.553 99337 COCONUT:(CNP0117526);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0142691);PUBCHEM:(99337);DSSTox:(DTXSID10996001);LOTUS:(Q82987644) 137777643522 315.135 389 6.477 731125391162299722 731117681171637606 3319 +1 1 0.034 0.048 -152.529 1.000 1.000 79.542 C10H25NO3Si [M + H]+ C10H26NO3Si+ DTPZJXALAREFEY InChI=1S/C10H25NO3Si/c1-5-12-15(13-6-2,14-7-3)10-8-9-11-4/h11H,5-10H2,1-4H3 1-Propanamine, N-methyl-3-(triethoxysilyl)- CCO[Si](CCCNC)(OCC)OCC 2.362 80142 NORMAN:(NS00044931);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(80142);DSSTox:(DTXSID0064090) 137506324482 236.168 389 6.477 731125392311539040 731117681268106606 3321 +1 1 0.656 0.656 -126.769 1.000 1.000 43.381 C17H18N2O4 [M + Na]+ C17H18N2NaO4+ QXAAJEOJGGACLR InChI=1S/C17H18N2O4/c20-16(14-6-4-8-18-12-14)22-10-2-1-3-11-23-17(21)15-7-5-9-19-13-15/h4-9,12-13H,1-3,10-11H2 Nicotinic acid, pentamethylene ester C1=CC(=CN=C1)C(=O)OCCCCCOC(=O)C2=CN=CC=C2 2.637 59179 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(59179);DSSTox:(DTXSID60144419) 137506062338 337.116 389 6.477 731125404714096066 731117681209386346 3320 +1 1 0.035 0.035 -149.821 1.000 0.984 77.399 C15H14N2O2 [M + H]+ C15H15N2O2+ NIGRIMOLDFBQPY InChI=1S/C15H14N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8,10-11H,9H2,(H,16,18)(H,17,19) Formamide, N,N'-(methylenedi-4,1-phenylene)bis- C1=CC(=CC=C1CC2=CC=C(C=C2)NC=O)NC=O 2.200 4208213;154389792 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4208213 154389792);DSSTox:(DTXSID90400858) 137506062338 255.113 389 6.477 731125422833489544 731117681104528738 3318 +1 1 0.861 0.861 -72.284 1.000 0.999 69.921 C13H17NO3 [M + H]+ C13H18NO3+ RNZWOGIRBNBORU InChI=1S/C13H17NO3/c1-9(2)8-14-13(17)6-4-10-3-5-11(15)12(16)7-10/h3-7,9,15-16H,8H2,1-2H3,(H,14,17) N-Isobutyl-3,4-dihydroxybenzeneacrylamide CC(C)CNC(=O)C=CC1=CC(=C(C=C1)O)O 1.951 44308767 PUBCHEM:(44308767);PUBMED:(null) 66 236.129 389 6.477 731125393519498627 731117681318438258 3322 +1 1 0.179 0.179 -322.147 0.999 0.969 46.464 C23H31NO9 [M + H]+ C23H32NO9+ YFZWNUMAQMZKJC InChI=1S/C23H31NO9/c1-24-7-6-22-11-2-3-13(26)19(22)32-20-15(22)10(8-12(11)24)4-5-23(20,30)33-21-18(29)17(28)16(27)14(9-25)31-21/h2-4,11-14,16-19,21,25-30H,5-9H2,1H3 (2S,3R,4S,5S,6R)-2-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CN1CCC23C4C1CC5=CCC(C(=C52)OC3C(C=C4)O)(O)OC6C(C(C(C(O6)CO)O)O)O -2.500 67635092;67636212 PUBCHEM:(67635092 67636212) 2 466.208 389 6.478 731125491234199925 731117681356186998 3323 +1 1 0.629 0.629 -66.940 1.000 0.497 147.526 C22H28O7 [M + H3N + H]+ C22H32NO7+ YHXRGUWLQJECEW InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3 Kobusinol B COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC 1.900 16105436;16105440;102021579;101692673;162960407;16637732;10549202 COCONUT:(CNP0231513);TeroMol:(TKC097800);CHEBI:(178561);SUPERNATURAL:(SN0450892);KEGG:(C17849);PUBCHEM:(16105436 16105440 102021579 101692673 162960407 16637732 10549202);LOTUS:(Q105348660 Q105348659 Q105348658 Q105348657);KNAPSACK:(YHXRGUWLQJECEW-UHFFFAOYSA-N) 279970098 422.218 389 6.478 731125418182006331 731117681398130042 3324 +1 1 0.755 0.755 -58.163 1.000 1.000 190.166 C22H28O7 [M - H2O + H]+ C22H27O6+ YHXRGUWLQJECEW InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3 Kobusinol B COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC 1.900 16105436;16105440;102021579;101692673;162960407;16637732;10549202 COCONUT:(CNP0231513);TeroMol:(TKC097800);CHEBI:(178561);SUPERNATURAL:(SN0450892);KEGG:(C17849);PUBCHEM:(16105436 16105440 102021579 101692673 162960407 16637732 10549202);LOTUS:(Q105348660 Q105348659 Q105348658 Q105348657);KNAPSACK:(YHXRGUWLQJECEW-UHFFFAOYSA-N) 279970098 387.181 389 6.478 731125437597439733 731117681477821826 3326 +1 1 0.096 0.096 -205.246 0.722 0.134 49.063 C28H19N5O4 [M + Na]+ C28H19N5NaO4+ JUVKSFSAQWLNJV InChI=1S/C28H19N5O4/c34-27(20-8-2-1-3-9-20)31-29-18-19-14-16-21(17-15-19)32-26(23-11-5-7-13-25(23)33(36)37)30-24-12-6-4-10-22(24)28(32)35/h1-18H,(H,31,34) Benzoic acid, ((4-(2-(2-nitrophenyl)-4-oxo-3(4H)-quinazolinyl)phenyl)methylene)hydrazide C1=CC=C(C=C1)C(=O)NN=CC2=CC=C(C=C2)N3C(=NC4=CC=CC=C4C3=O)C5=CC=CC=C5[N+](=O)[O-] 4.800 9589020;6449259 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(9589020 6449259) 67108866 512.135 389 6.478 731125451853879230 731117681515570566 3327 +1 1 0.032 0.032 -392.445 1.000 0.995 106.733 C24H35NO7 [M + H]+ C24H36NO7+ CADWDUBJVBYWFP InChI=1S/C24H35NO7/c1-27-11-20-6-5-17(29-3)23-15-7-13-14(28-2)8-22(24(15,26)18(13)30-4)21(9-16(20)23,31-12-32-22)19(23)25-10-20/h10,13-19,26H,5-9,11-12H2,1-4H3 Caerunine COCC12CCC(C34C1CC5(C3N=C2)C6(CC(C7CC4C6(C7OC)O)OC)OCO5)OC -1.100 163103626;163103627;101986488 COCONUT:(CNP0423982);SUPERNATURAL:(SN0040191);PUBCHEM:(163103626 163103627 101986488);LOTUS:(Q104951010 Q104951014);KNAPSACK:(CADWDUBJVBYWFP-UHFFFAOYSA-N) 271581202 450.249 389 6.479 731125459332323352 731117681557513610 3328 +1 1 0.505 0.505 -324.767 1.000 1.000 102.743 C21H27NO6 [M + H]+ C21H28NO6+ VJSGJNMTMOJUEB InChI=1S/C21H27NO6/c1-24-16-8-6-15(12-17(16)25-2)13-22-20(23)9-7-14-10-18(26-3)21(28-5)19(11-14)27-4/h6,8,10-12H,7,9,13H2,1-5H3,(H,22,23) N-(3,4-dimethoxybenzyl)-3-(3,4,5-trimethoxyphenyl)propanamide COC1=C(C=C(C=C1)CNC(=O)CCC2=CC(=C(C(=C2)OC)OC)OC)OC 2.800 20968996 SUPERNATURAL:(SN0392137);PUBCHEM:(20968996) 1048578 390.192 389 6.483 731125404198196663 731117681633011086 3329 +1 1 0.139 0.139 -184.406 1.000 1.000 64.113 C22H34O10 [M + Na]+ C22H34NaO10+ YXMDPYGVJDWIGN InChI=1S/C22H34O10/c1-13(7-6-8-14(2)11-29-15(3)23)9-10-28-22-21(31-17(5)25)20(27)19(26)18(32-22)12-30-16(4)24/h8,18-22,26-27H,1,6-7,9-12H2,2-5H3 [5-(acetyloxy)-6-{[8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate CC(=CCCC(=C)CCOC1C(C(C(C(O1)COC(=O)C)O)O)OC(=O)C)COC(=O)C 1.500 14845477;163026592;163026593 COCONUT:(CNP0304368);TeroMol:(TKC021389);SUPERNATURAL:(SN0462909);PUBCHEM:(14845477 163026592 163026593) 11534338 481.205 389 6.485 731125409222972900 731117681716897170 3331 +1 1 0.141 0.141 -195.285 1.000 0.263 162.303 C24H43NO11 [M + H]+ C24H44NO11+ WUCAEVJQQOOJOU InChI=1S/C24H43NO11/c1-2-3-4-5-6-7-10-33-23-16(25-22(32)13-8-9-13)21(18(29)15(12-27)34-23)36-24-20(31)19(30)17(28)14(11-26)35-24/h13-21,23-24,26-31H,2-12H2,1H3,(H,25,32) Octyl 2-(cyclopropylcarbonylamino)-3-O-(beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside CCCCCCCCOC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)NC(=O)C3CC3 0.200 16087379 PUBCHEM:(16087379) 2 522.292 389 6.487 731125464831055982 731117681754645910 3333 +1 1 0.541 0.541 -129.848 1.000 1.000 216.397 C22H34O10 [M + H]+ C22H35O10+ IXYCPAHOLNUOGS InChI=1S/C22H34O10/c1-11-7-13(23)9-22(3,4)14(11)6-5-12(2)31-21-20(29)19(28)18(27)15(32-21)10-30-17(26)8-16(24)25/h7,12,14-15,18-21,27-29H,5-6,8-10H2,1-4H3,(H,24,25) 3-oxo-3-[(3,4,5-trihydroxy-6-{[4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)butan-2-yl]oxy}oxan-2-yl)methoxy]propanoic acid CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O)(C)C 0.000 163018561;163018562;101862455 COCONUT:(CNP0294668);TeroMol:(TKC024676);SUPERNATURAL:(SN0158296);PUBCHEM:(163018561 163018562 101862455);LOTUS:(Q105122578) 279969794 459.223 389 6.488 731125422456002173 731117681800783258 3334 +1 3 0.096 0.096 -266.283 0.140 0.013 56.424 C13H15NO4 [M + Na]+ C13H15NNaO4+ XPHXXNDGPZIYJP InChI=1S/C13H15NO4/c1-3-10(13(17)18-2)14-11(12(15)16)9-7-5-4-6-8-9/h3-8,10-11,14H,1H2,2H3,(H,15,16) (2R)-2-[(1-methoxy-1-oxobut-3-en-2-yl)amino]-2-phenylacetic acid COC(=O)C(C=C)NC(C1=CC=CC=C1)C(=O)O -0.400 21149337;153741870 NORMAN:(NS00045282);PUBCHEM:(21149337 153741870);DSSTox:(DTXSID10988800) 137439215618 272.090 390 6.497 731125454911526883 731117681846920606 3335 +1 3 0.111 0.111 -432.020 0.015 0.009 23.869 C31H37NO5 [M + K]+ C31H37KNO5+ XWNSOVPLENXWNU InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34) 4-(2-{4-[1-(4-Isobutyl-phenyl)-ethoxy]-2,3-dimethyl-benzoylamino}-phenoxy)-butyric acid CC1=C(C=CC(=C1C)OC(C)C2=CC=C(C=C2)CC(C)C)C(=O)NC3=CC=CC=C3OCCCC(=O)O 6.800 10368810;11504627 PUBCHEMANNOTATIONBIO:(null);MESH:(11504627);PUBCHEM:(10368810 11504627);PUBMED:(null) 16777286 542.229 390 6.498 731125412834268678 731117681884669346 3336 +1 1 0.046 0.046 -307.039 1.000 1.000 163.857 C25H38O11 [M + H]+ C25H39O11+ UQNULDODJHCVID InChI=1S/C25H38O11/c1-13(6-8-26)4-3-5-14(2)23(32)34-12-15-10-17(28)16-7-9-33-24(19(15)16)36-25-22(31)21(30)20(29)18(11-27)35-25/h5,7,9-10,13,16-22,24-31H,3-4,6,8,11-12H2,1-2H3 (5-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl)methyl 8-hydroxy-2,6-dimethyloct-2-enoate CC(CCC=C(C)C(=O)OCC1=CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)CCO -0.300 101630465;162999852;162999853 COCONUT:(CNP0273522);TeroMol:(TKC186007);SUPERNATURAL:(SN0377464);PUBCHEM:(101630465 162999852 162999853);LOTUS:(Q105277357) 279969794 515.250 390 6.498 731125449488291714 731117681926612390 3337 +1 1 0.177 0.177 -346.570 0.998 0.997 30.646 C21H31NO10 [M + H]+ C21H32NO10+ VDRQKNRHLMGFAK InChI=1S/C21H31NO10/c1-10-15(25)17(27)18(28)21(30-10)32-19-14(22-11(2)24)20(31-13(8-23)16(19)26)29-9-12-6-4-3-5-7-12/h3-7,10,13-21,23,25-28H,8-9H2,1-2H3,(H,22,24) Fuc(b1-3)GalNAc(a)-O-Bn CC1C(C(C(C(O1)OC2C(C(OC(C2O)CO)OCC3=CC=CC=C3)NC(=O)C)O)O)O -1.436 141633554;196584 MESH:(196584);PUBCHEM:(141633554 196584);DSSTox:(DTXSID701007492);PUBMED:(null) 137438953542 458.203 390 6.499 731125451992291273 731117681964361130 3338 +1 1 0.032 0.032 -329.985 1.000 1.000 72.144 C15H22N2O4 [M + H]+ C15H23N2O4+ NGJYAFYAFKBGRH InChI=1S/C15H22N2O4/c1-8(2)11-7-12(9(3)4)15(17(20)21)13(10(5)6)14(11)16(18)19/h7-10H,1-6H3 1,3,5-Triisopropyl-2,4-dinitrobenzene CC(C)C1=CC(=C(C(=C1[N+](=O)[O-])C(C)C)[N+](=O)[O-])C(C)C 5.000 3020492 NORMAN:(NS00005432);PUBCHEM:(3020492);DSSTox:(DTXSID40234367) 137439215618 295.166 390 6.500 731125458036283383 731117682002109870 3339 +1 1 0.097 0.097 -257.880 1.000 0.998 64.512 C13H13NO2 [M + H]+ C13H14NO2+ CLKJTATXGDQUCK InChI=1S/C13H13NO2/c15-12-7-11(13(16)14-12)10-5-3-9(4-6-10)8-1-2-8/h3-6,8,11H,1-2,7H2,(H,14,15,16) p-Cyclopropylphenylsuccinimide C1CC1C2=CC=C(C=C2)C3CC(=O)NC3=O 1.600 3087702 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3087702);DSSTox:(DTXSID80921840) 137506062338 216.102 390 6.501 731125405456487886 731117682048247218 3340 +1 1 0.046 0.046 -209.265 1.000 1.000 33.773 C15H19NO4 [M + Na]+ C15H19NNaO4+ SURHFODWEQFWCK InChI=1S/C15H19NO4/c1-16(8-3-9-18-2)15(17)7-5-12-4-6-13-14(10-12)20-11-19-13/h4-7,10H,3,8-9,11H2,1-2H3 (E)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide CN(CCCOC)C(=O)C=CC1=CC2=C(C=C1)OCO2 2.129 133596238 PUBCHEM:(133596238) 2 300.121 390 6.505 731125417078904355 731117682085995958 3341 +1 1 0.142 0.142 -105.842 1.000 1.000 232.926 C13H22O2 [M + H]+ C13H23O2+ VTGRGCQCXYJPDC InChI=1S/C13H22O2/c1-9-6-7-10(2)13(4,5)12(9)8-15-11(3)14/h10H,6-8H2,1-5H3 Alpha-Cyclogeraniol Acetate CC1CCC(=C(C1(C)C)COC(=O)C)C 2.700 163035423;163035424 COCONUT:(CNP0314930);SUPERNATURAL:(SN0399481);PUBCHEM:(163035423 163035424);LOTUS:(Q105292725);KNAPSACK:(VTGRGCQCXYJPDC-UHFFFAOYSA-N) 271581202 211.170 390 6.506 731125405708146134 731117682127939002 3342 +1 1 0.068 0.068 -399.793 1.000 1.000 122.570 C25H43NO11 [M + H]+ C25H44NO11+ MHRARRIFWSILEQ InChI=1S/C25H43NO11/c1-13-14(2)37-25(33-8,10-16(13)27)20(28)22(29)26-23-19-18(34-12-35-23)21(32-7)24(3,4)17(36-19)9-15(31-6)11-30-5/h13-15,17-21,23,28H,9-12H2,1-8H3,(H,26,29) N-[6-(2,3-dimethoxypropyl)-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-oxooxan-2-yl)acetamide CC1C(OC(CC1=O)(C(C(=O)NC2C3C(C(C(C(O3)CC(COC)OC)(C)C)OC)OCO2)O)OC)C -0.100 162953896;162953897 COCONUT:(CNP0224734);SUPERNATURAL:(SN0225913);PUBCHEM:(162953896 162953897) 3145730 534.292 390 6.506 731125427384309404 731117682165687742 3343 +1 1 0.520 0.520 -194.050 0.995 0.982 57.157 C25H30N2O6 [M + H]+ C25H31N2O6+ UQZKXFCKMUVQOB InChI=1S/C25H30N2O6/c1-30-20-7-5-6-18(14-20)17-24(29)27-12-10-26(11-13-27)23(28)9-8-19-15-21(31-2)25(33-4)22(16-19)32-3/h5-9,14-16H,10-13,17H2,1-4H3 (E)-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC=CC(=C1)CC(=O)N2CCN(CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC 2.600 56128614 PUBCHEM:(56128614) 2 455.218 391 6.511 731125424490239633 731117682207630786 3344 +1 1 0.048 0.048 -392.779 1.000 0.985 56.751 C20H33NO7 [M + H]+ C20H34NO7+ ACZWIDANLCXHBM InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25) 4-((2-Carboxy-3-(2-methoxyethoxy)propyl)-1-cyclopentanecarbonylamino)-1-cyclohexanecarboxylic acid COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O 1.300 101598314;123697;443380 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00073709);HMDB:(HMDB0249582);BloodExposome:(443380 123697);CHEBI:(3354);KEGG:(C11721);MESH:(123697 443380);PUBCHEM:(101598314 123697 443380);DSSTox:(DTXSID001014436 DTXSID80924634);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741934 400.234 391 6.513 731125419138307660 731117682325071310 3347 +1 1 0.021 0.021 -346.401 0.999 0.988 66.961 C30H36N2O8 [M + H]+ C30H37N2O8+ QHZVCUYLHZZXQD InChI=1S/C30H36N2O8/c1-9-37-27(33)23-17(5)31(18(6)24(23)28(34)38-10-2)21-13-15-22(16-14-21)32-19(7)25(29(35)39-11-3)26(20(32)8)30(36)40-12-4/h13-16H,9-12H2,1-8H3 Tetraethyl 1,1'-(1,4-phenylene)bis(2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate) CCOC(=O)C1=C(N(C(=C1C(=O)OCC)C)C2=CC=C(C=C2)N3C(=C(C(=C3C)C(=O)OCC)C(=O)OCC)C)C 5.200 3494754 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3494754);DSSTox:(DTXSID70393017) 137506062338 553.255 391 6.513 731125458489268226 731117682413151702 3349 +1 1 0.858 0.858 -164.353 1.000 1.000 97.743 C15H19NO4 [M + H]+ C15H20NO4+ LEWMQCAPBAEVIL InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17) N-allyl-3-(3,4,5-trimethoxy-phenyl)-acrylamide COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C 2.200 6444575;202381 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6444575 202381) 83886082 278.139 391 6.513 731125458988390413 731117682371208658 3348 +1 1 0.995 0.998 -17.712 1.000 1.000 107.261 C18H19NO2 [M + H]+ C18H20NO2+ QQKAHDMMPBQDAC InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3 Sanjoinine Ia COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)OC 3.000 624491;41169;12313579 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0111644);HMDB:(HMDB0255212);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(12313579);SUPERNATURAL:(SN0312402);MESH:(41169 624491);PUBCHEM:(624491 41169 12313579);DSSTox:(DTXSID40203210);LOTUS:(Q105225883 Q76003164 Q104375588);PUBMED:(null);KNAPSACK:(QQKAHDMMPBQDAC-UHFFFAOYSA-N) 137798615134 282.149 391 6.517 731125419725510231 731117682455094746 3350 +1 1 0.242 0.242 -105.688 1.000 1.000 173.108 C19H18O4 [M + H]+ C19H19O4+ GVDPNDKIZMCYKI InChI=1S/C19H18O4/c1-13-11-14(5-9-17(13)21)3-7-16(20)8-4-15-6-10-18(22)19(12-15)23-2/h3-12,21-22H,1-2H3 (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxy-3-methylphenyl)penta-1,4-dien-3-one CC1=C(C=CC(=C1)C=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O 3.700 58442620 PUBCHEM:(58442620) 2 311.128 391 6.518 731125464931719300 731117682497037790 3351 +1 1 0.234 0.234 -112.149 1.000 0.333 126.725 C20H18O4 [M + H]+ C20H19O4+ HFUDDCXERRXUEI InChI=1S/C20H18O4/c1-21-17-11-9-15(13-19(17)23-3)7-5-6-8-16-10-12-18(22-2)20(14-16)24-4/h9-14H,1-4H3 1,4-Bis(3,4-dimethoxyphenyl)-1,3-butadiyne COC1=C(C=C(C=C1)C#CC#CC2=CC(=C(C=C2)OC)OC)OC 4.200 52938468 PUBCHEM:(52938468);DSSTox:(DTXSID20680641) 137438953474 323.128 391 6.518 731125432333588147 731117682534786530 3352 +1 1 0.127 0.127 -310.441 1.000 0.826 81.938 C22H41NO11 [M + H]+ C22H42NO11+ SZRBDHKPWRMFAO InChI=1S/C22H41NO11/c24-9-7-5-3-1-2-4-6-8-13(27)17(29)15-21(16(28)12(10-25)23-15)34-22-20(32)19(31)18(30)14(11-26)33-22/h4,6,12-32H,1-3,5,7-11H2 2-{[4-hydroxy-5-(hydroxymethyl)-2-(1,2,11-trihydroxyundec-4-en-1-yl)pyrrolidin-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol C(CCCO)CCC=CCC(C(C1C(C(C(N1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O -2.100 162975372;162975373 COCONUT:(CNP0247197);SUPERNATURAL:(SN0359620);PUBCHEM:(162975372 162975373) 3145730 496.276 391 6.520 731125427942151847 731117682572535270 3353 +1 1 0.684 0.684 -94.398 1.000 1.000 106.143 C18H16O2 [M + H]+ C18H17O2+ HFBOKZLZIOUDLD InChI=1S/C18H16O2/c1-19-16-12-14-10-6-7-11-15(14)17(18(16)20-2)13-8-4-3-5-9-13/h3-12H,1-2H3 Dimethoxyphenylnaphthalene COC1=CC2=CC=CC=C2C(=C1OC)C3=CC=CC=C3 4.700 129710663 PUBCHEM:(129710663) 2 265.123 391 6.521 731125432669132488 731117682614478314 3354 +1 3 0.453 0.453 -467.878 0.011 0.203 44.541 C34H38N2O10 [M + H]+ C34H39N2O10+ ACSFIAACPMCYMR InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3 1-[3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O 2.900 14782642 COCONUT:(CNP0189294);SUPERNATURAL:(SN0002058);PUBCHEM:(14782642);LOTUS:(Q111255248 Q104085080 Q104909265);PUBMED:(null) 271581250 635.258 391 6.521 731125444547401532 731117682652227054 3355 +1 1 0.262 0.262 -165.884 1.000 0.500 198.254 C20H20O5 [M + H]+ C20H21O5+ OIXPKFRMEUTHOG InChI=1S/C20H20O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,21-22H,1-4H3 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylfuran-2-yl]-2-methoxyphenol CC1=C(OC(=C1C)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC 4.300 165795 COCONUT:(CNP0171943);BloodExposome:(165795);CHEBI:(193019);SUPERNATURAL:(SN0266681);MESH:(165795);PUBCHEM:(165795);DSSTox:(DTXSID70143231);GNPS:(CCMSLIB00000846360);PUBMED:(null) 137446297702 341.139 391 6.524 731125463795062861 731117682694170098 3356 +1 1 0.219 0.219 -250.662 1.000 0.997 78.689 C15H17NO5 [M + H]+ C15H18NO5+ NAJSNOSRPGCPTH InChI=1S/C15H17NO5/c1-20-13-4-2-12(10-11(13)3-5-14(17)18)15(19)16-6-8-21-9-7-16/h2-5,10H,6-9H2,1H3,(H,17,18) 3-[2-Methoxy-5-(morpholine-4-carbonyl)phenyl]prop-2-enoic acid COC1=C(C=C(C=C1)C(=O)N2CCOCC2)C=CC(=O)O 0.900 76906876 PUBCHEM:(76906876) 2 292.119 392 6.527 731125470153627824 731117682736113142 3357 +1 1 0.087 0.087 -148.511 1.000 0.999 143.635 C19H30O10 [M + H]+ C19H31O10+ LOHOHFHINWYOTL InChI=1S/C19H30O10/c20-5-1-2-11-3-4-14(12(6-11)7-21)28-13(8-22)10-27-19-18(26)17(25)16(24)15(9-23)29-19/h3-4,6,13,15-26H,1-2,5,7-10H2 2-{3-hydroxy-2-[2-(hydroxymethyl)-4-(3-hydroxypropyl)phenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol C1=CC(=C(C=C1CCCO)CO)OC(CO)COC2C(C(C(C(O2)CO)O)O)O -2.000 162889124;162889125 COCONUT:(CNP0155873);SUPERNATURAL:(SN0210986);PUBCHEM:(162889124 162889125) 3145730 419.192 392 6.531 731125435579979487 731117682853553666 3360 +1 1 0.088 0.088 -491.037 1.000 1.000 53.161 C17H21NO6 [M + Na]+ C17H21NNaO6+ FDUDHTXZERVRTN InChI=1S/C17H21NO6/c1-2-14(19)23-12-9-21-16-13(10-22-15(12)16)24-17(20)18-8-11-6-4-3-5-7-11/h3-7,12-13,15-16H,2,8-10H2,1H3,(H,18,20) Isosorbide-2-benzylcarbamate-5-propionate CCC(=O)OC1COC2C1OCC2OC(=O)NCC3=CC=CC=C3 1.300 25129847 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(25129847);PUBMED:(null) 16777282 358.127 392 6.531 731125466517166234 731117682811610622 3359 +1 1 0.065 0.065 -530.849 1.000 1.000 59.036 C25H32N4O9S [M + H]+ C25H33N4O9S+ PARUKYQAUVQKHU InChI=1S/C25H32N4O9S/c1-11-19(18(12(2)31)25(37)38-10-14(26)9-30)29-20(24(35)36)21(11)39-16-7-17(27-8-16)22(32)28-15-5-3-4-13(6-15)23(33)34/h3-6,9,11-12,14,16-19,21,27,31H,7-8,10,26H2,1-2H3,(H,28,32)(H,33,34)(H,35,36) (2~{S},3~{R})-2-[(2~{S},3~{R})-1-[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid CC1C(C(=NC1C(C(C)O)C(=O)OCC(C=O)N)C(=O)O)SC2CC(NC2)C(=O)NC3=CC=CC(=C3)C(=O)O -5.200 155804466 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(155804466) 16777218 565.197 392 6.531 731125475841104103 731117682891302406 3361 +1 2 0.012 0.021 -261.915 0.048 0.183 27.386 C18H17N5O2 [M + K]+ C18H17KN5O2+ CVWWJYHJISZMTA InChI=1S/C18H17N5O2/c24-18(15-9-19-6-7-20-15)21-8-14-10-23-11-16(22-17(23)12-25-14)13-4-2-1-3-5-13/h1-7,9,11,14H,8,10,12H2,(H,21,24) N-[[(6S)-2-phenyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]pyrazine-2-carboxamide C1C(OCC2=NC(=CN21)C3=CC=CC=C3)CNC(=O)C4=NC=CN=C4 0.300 75367265 SUPERNATURAL:(SN0057004);PUBCHEM:(75367265) 1048578 374.101 392 6.532 731125479838275850 731117682929051146 3362 +1 1 0.435 0.435 -247.899 1.000 1.000 51.574 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 392 6.533 731125434913085140 731117682970994190 3363 +1 1 0.478 0.478 -212.479 1.000 0.762 91.908 C21H39NO10 [M + H]+ C21H40NO10+ XGQRENJZFHUKLM InChI=1S/C21H39NO10/c1-3-4-5-6-27-7-8-28-9-10-29-11-12-30-13-14-31-21-18(22-16(2)24)20(26)19(25)17(15-23)32-21/h3,17-21,23,25-26H,1,4-15H2,2H3,(H,22,24) 1-O-[2-[2-[2-[2-(4-Pentenyloxy)ethoxy]ethoxy]ethoxy]ethyl]-N-acetyl-beta-D-glucosamine CC(=O)NC1C(C(C(OC1OCCOCCOCCOCCOCCCC=C)CO)O)O -1.200 101583214 PUBCHEM:(101583214) 2 466.266 392 6.533 731125440592172835 731117683008742930 3364 +1 1 0.099 0.049 -277.214 1.000 1.000 69.532 C19H28N2O6 [M + H]+ C19H29N2O6+ BDHUTRNYBGWPBL InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23) 6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid CC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1=CC=CC=C1)C(=O)O 2.800 16213458;22747885;7157074;7269334;7269335;75439;71309177;2724765 COCONUT:(CNP0049569);NORMAN:(NS00050187);SUPERNATURAL:(SN0022457);PUBCHEM:(16213458 22747885 7157074 7269334 7269335 75439 71309177 2724765);DSSTox:(DTXSID501151378 DTXSID50883840 DTXSID80583967);PUBMED:(null) 137442361410 381.203 392 6.534 731125436347537130 731117683046491670 3365 +1 1 0.070 0.070 -402.683 1.000 0.976 45.248 C17H21NO6 [M + H]+ C17H22NO6+ FDUDHTXZERVRTN InChI=1S/C17H21NO6/c1-2-14(19)23-12-9-21-16-13(10-22-15(12)16)24-17(20)18-8-11-6-4-3-5-7-11/h3-7,12-13,15-16H,2,8-10H2,1H3,(H,18,20) Isosorbide-2-benzylcarbamate-5-propionate CCC(=O)OC1COC2C1OCC2OC(=O)NCC3=CC=CC=C3 1.300 25129847 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(25129847);PUBMED:(null) 16777282 336.145 392 6.536 731125464885581944 731117683088434714 3366 +1 1 0.068 0.068 -188.500 1.000 1.000 85.184 C23H43N5O13 [M + K]+ C23H43KN5O13+ YWZWUOBLFGEYKH InChI=1S/C23H43N5O13/c1-7(30)27-13-17(35)15(33)11(5-25)38-22(13)40-19-8(26)4-9(28-21(37)10(31)2-3-24)14(32)20(19)41-23-18(36)16(34)12(6-29)39-23/h8-20,22-23,29,31-36H,2-6,24-26H2,1H3,(H,27,30)(H,28,37) 4-amino-N-(5-amino-4-{[6-(aminomethyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-hydroxycyclohexyl)-2-hydroxybutanamide CC(=O)NC1C(C(C(OC1OC2C(CC(C(C2OC3C(C(C(O3)CO)O)O)O)NC(=O)C(CCN)O)N)CN)O)O -7.000 163019545;163019546 COCONUT:(CNP0295789);SUPERNATURAL:(SN0462557);PUBCHEM:(163019545 163019546);LOTUS:(Q105367464 Q105367463) 271581186 636.251 392 6.538 731125451442837425 731117683130377758 3367 +1 1 0.043 0.043 -313.469 0.999 0.982 50.467 C11H18N4O3 [M + Na]+ C11H18N4NaO3+ SWIHMYMURMXGDI InChI=1S/C11H18N4O3/c1-4-5-6-12-10(17)13-8-7-9(16)15(3)11(18)14(8)2/h7H,4-6H2,1-3H3,(H2,12,13,17) Urea, 1-butyl-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-4-pyrimidinyl)- CCCCNC(=O)NC1=CC(=O)N(C(=O)N1C)C -0.100 208118 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(208118);DSSTox:(DTXSID10185539) 137506062338 277.127 392 6.538 731125456459225068 731117683168126498 3368 +1 1 0.983 0.983 -78.643 1.000 0.500 145.290 C17H21NO5 [M + H]+ C17H22NO5+ GFAFRFYCGGHOIB InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2 5-(2H-1,3-benzodioxol-5-yl)-2,3-dihydroxy-1-(piperidin-1-yl)pent-4-en-1-one C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O 1.300 124875154;124875155;124875157;124875158;156602865;128964454 COCONUT:(CNP0404073);SUPERNATURAL:(SN0103953);PUBCHEM:(124875154 124875155 124875157 124875158 156602865 128964454) 3145730 320.150 392 6.540 731125464436791389 731117683205875238 3369 +1 1 0.911 0.911 -46.118 1.000 0.333 96.526 C17H19NO4 [M + H]+ C17H20NO4+ VOXQNTWMJFAWIA InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2 1-{3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]oxirane-2-carbonyl}piperidine C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4 2.200 163089459;163089457;163089458;163089460;163089461;94203017;94203018;94203019;94203020;85308959;10902686 COCONUT:(CNP0406641);NORMAN:(NS00097128);SUPERNATURAL:(SN0396166);PUBCHEM:(163089459 163089457 163089458 163089460 163089461 94203017 94203018 94203019 94203020 85308959 10902686);GNPS:(CCMSLIB00000852178);PUBMED:(null) 3412034 302.139 392 6.542 731125447487608675 731117683340092970 3370 +1 1 0.158 0.158 -503.921 0.996 0.992 54.492 C22H33NO10 [M + H]+ C22H34NO10+ RPOKRGMOEWYIKB InChI=1S/C22H33NO10/c1-3-12-4-6-13(7-5-12)8-23-21(31)18(29)17(28)20(11(2)9-24)33-22-19(30)16(27)15(26)14(10-25)32-22/h3-7,11,14-20,22,24-30H,1,8-10H2,2H3,(H,23,31) (2R,3R,4R,5R)-N-[(4-ethenylphenyl)methyl]-2,3,6-trihydroxy-5-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide CC(CO)C(C(C(C(=O)NCC1=CC=C(C=C1)C=C)O)O)OC2C(C(C(C(O2)CO)O)O)O -1.500 53461984;126094 PUBCHEMANNOTATIONBIO;BloodExposome:(126094);MESH:(126094);PUBCHEM:(53461984 126094);PUBMED 20971590 472.219 393 6.544 731125481515997460 731117683382036014 3371 +1 1 0.866 0.866 -71.495 1.000 0.980 41.224 C19H19NO2 [M + H]+ C19H20NO2+ FXTBDJZGDJJCQU InChI=1S/C19H19NO2/c1-20(2)10-9-14-11-17-19(22-12-21-17)18-15-6-4-3-5-13(15)7-8-16(14)18/h3-8,11H,9-10,12H2,1-2H3 Stephenanthrine CN(C)CCC1=CC2=C(C3=C1C=CC4=CC=CC=C43)OCO2 4.500 4058512;161379 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0254785);CHEBI:(132896);SUPERNATURAL:(SN0098346);MESH:(161379);PUBCHEM:(4058512 161379);DSSTox:(DTXSID40944752);LOTUS:(Q82921989);GNPS:(CCMSLIB00000078790);PUBMED:(null);KNAPSACK:(FXTBDJZGDJJCQU-UHFFFAOYSA-N) 137727316086 294.150 393 6.545 731125449135970166 731117683428173362 3372 +1 2 0.208 0.208 -143.901 0.156 0.251 111.258 C28H46O16 [M + H3N + H]+ C28H50NO16+ HSPBOEXAWVEYDW InChI=1S/C28H46O16/c1-11(2)13-5-3-12(4-6-13)10-39-26-22(37)19(34)24(15(8-30)41-26)44-28-23(38)20(35)25(16(9-31)42-28)43-27-21(36)18(33)17(32)14(7-29)40-27/h3,13-38H,1,4-10H2,2H3 7-[4-O-[4-O-(alpha-D-Glucopyranosyl)-alpha-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-p-mentha-1,8-diene CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O -3.800 101850093 TeroMol:(TKC084201);PUBCHEM:(101850093) 8388610 656.313 393 6.546 731125450109048718 731117683465922102 3373 +1 1 0.145 0.145 -145.805 1.000 1.000 208.555 C12H14O3 [M + H]+ C12H15O3+ VXJZAUFOSKBXLD InChI=1S/C12H14O3/c1-3-15-11-7-6-10(5-4-8-13)9-12(11)14-2/h4-9H,3H2,1-2H3 CCOC1=C(C=C(C=C1)C=CC=O)OC 2.100 21549783;124632428;54415932 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(21549783 124632428 54415932) 67108866 207.102 393 6.547 731125453779064790 731117683507865146 3374 +1 1 0.936 0.969 -26.492 1.000 1.000 69.361 C12H16O5 [M + H]+ C12H17O5+ ZCYXGVJUZBKJAI InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14) 3-(3,4,5-Trihydroxyphenyl)Propanoic Acid; Tri-Me Ether COC1=CC(=CC(=C1OC)OC)CCC(=O)O 1.892 6922778;64860 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0423577);NORMAN:(NS00027824);HMDB:(HMDB0030254);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(58962 583580);SUPERNATURAL:(SN0467069);PUBCHEM:(6922778 64860);DSSTox:(DTXSID60179842);LOTUS:(Q27225779);GNPS:(CCMSLIB00000846607);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137828241514 241.107 393 6.547 731125467435718821 731117683545613886 3375 +1 1 0.151 0.151 -269.482 0.999 0.947 84.523 C36H36N2O10 [M + H]+ C36H37N2O10+ WFWHOXUGVKZJHT InChI=1S/C36H36N2O10/c1-44-33(40)29(37-35(42)46-22-25-9-5-3-6-10-25)19-24-13-16-28(17-14-24)48-32-21-27(15-18-31(32)39)20-30(34(41)45-2)38-36(43)47-23-26-11-7-4-8-12-26/h3-18,21,29-30,39H,19-20,22-23H2,1-2H3,(H,37,42)(H,38,43) 2-(Benzyloxycarbonylamino)-3-[4-[2-hydroxy-5-[2-(benzyloxycarbonylamino)-3-oxo-3-methoxypropyl]phenoxy]phenyl]propionic acid methyl ester COC(=O)C(CC1=CC=C(C=C1)OC2=C(C=CC(=C2)CC(C(=O)OC)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4 6.000 101086469 PUBCHEM:(101086469) 2 657.245 393 6.548 731125483004975404 731117683587556930 3376 +1 1 0.133 0.133 -165.907 0.999 0.406 59.145 C28H46O16 [M + Na]+ C28H46NaO16+ HSPBOEXAWVEYDW InChI=1S/C28H46O16/c1-11(2)13-5-3-12(4-6-13)10-39-26-22(37)19(34)24(15(8-30)41-26)44-28-23(38)20(35)25(16(9-31)42-28)43-27-21(36)18(33)17(32)14(7-29)40-27/h3,13-38H,1,4-10H2,2H3 7-[4-O-[4-O-(alpha-D-Glucopyranosyl)-alpha-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-p-mentha-1,8-diene CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O -3.800 101850093 TeroMol:(TKC084201);PUBCHEM:(101850093) 8388610 661.269 393 6.553 731125462629046339 731117683625305670 3377 +1 1 0.985 0.994 -41.861 1.000 1.000 114.900 C15H17NO3 [M + H]+ C15H18NO3+ BLPUOQGPBJPXRL InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2 Ilepcimide C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.826 21580212;641115;54930 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0127219);HMDB:(HMDB0248485);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(54930 641115);CHEBI:(177671);SUPERNATURAL:(SN0028911);MESH:(54930 641115);PUBCHEM:(21580212 641115 54930);DSSTox:(DTXSID60865096);LOTUS:(Q104938087 Q23823893 Q5997605);PUBMED:(null) 137798615150 260.128 393 6.554 731125472271751366 731117683663054410 3378 +1 1 0.012 0.012 -602.649 1.000 0.998 42.157 C25H35N5O9 [M + Na]+ C25H35N5NaO9+ DJTBZAYUDNZXQR InChI=1S/C25H35N5O9/c1-15(25(38)39-16(2)24(36)37)29-23(35)14-28-21(33)10-12-27-20(32)5-4-11-26-22(34)13-18-6-8-19(9-7-18)30-17(3)31/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,26,34)(H,27,32)(H,28,33)(H,29,35)(H,30,31)(H,36,37) N-[4-(Acetylamino)phenylacetyl]-gammaAbu-betaAla-Gly-D-Ala-D-Lac-OH CC(C(=O)OC(C)C(=O)O)NC(=O)CNC(=O)CCNC(=O)CCCNC(=O)CC1=CC=C(C=C1)NC(=O)C -1.200 101167192 PUBCHEM:(101167192) 2 572.233 393 6.555 731125472405969105 731117683700803150 3379 +1 1 0.026 0.026 -552.759 1.000 0.988 51.612 C29H34N2O10 [M + H]+ C29H35N2O10+ NLFAPZSBRVCHGP InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33) Tetraethyl 2,2'-(methylenebis(4,1-phenyleneiminocarbonyl))bismalonate CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC 5.100 93932 NORMAN:(NS00052919);PUBCHEM:(93932) 262146 571.230 393 6.556 731125492693817750 731117683738551890 3380 +1 1 0.025 0.025 -411.259 0.999 0.825 43.425 C29H34N2O10 [M + Na]+ C29H34N2NaO10+ NLFAPZSBRVCHGP InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33) Tetraethyl 2,2'-(methylenebis(4,1-phenyleneiminocarbonyl))bismalonate CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC 5.100 93932 NORMAN:(NS00052919);PUBCHEM:(93932) 262146 593.212 393 6.557 731125482581350688 731117683788883542 3381 +1 1 0.235 0.235 -254.950 1.000 0.999 44.891 C25H40O11 [M + Na]+ C25H40NaO11+ QGINILJTTLZGAD InChI=1S/C25H40O11/c1-13-8-15(27)9-24(3,4)16(13)7-6-14(2)34-23-21(32)22(20(31)17(12-26)35-23)36-19(30)11-25(5,33)10-18(28)29/h8,14,16-17,20-23,26,31-33H,6-7,9-12H2,1-5H3,(H,28,29) 5-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)butan-2-yl]oxy}oxan-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)OC(=O)CC(C)(CC(=O)O)O)O)(C)C -0.100 163037561;163037562;101862457 COCONUT:(CNP0317649);TeroMol:(TKC024675);SUPERNATURAL:(SN0304645);PUBCHEM:(163037561 163037562 101862457);LOTUS:(Q105220078) 279969794 539.247 394 6.561 731125484695279927 731117683826632282 3382 +1 1 0.690 0.690 -114.963 1.000 1.000 216.249 C25H40O11 [M + H]+ C25H41O11+ DKAABSYMMFBYGO InChI=1S/C25H40O11/c1-13-8-15(26)9-24(3,4)16(13)7-6-14(2)35-23-22(32)21(31)20(30)17(36-23)12-34-19(29)11-25(5,33)10-18(27)28/h8,14,16-17,20-23,30-33H,6-7,9-12H2,1-5H3,(H,27,28) 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)butan-2-yloxy]oxan-2-yl]methoxy]pentanoic acid CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O)(C)C -0.700 146116197 PUBCHEM:(146116197) 2 517.265 394 6.561 731125487140559192 731117683876963934 3383 +1 1 0.027 0.040 -155.598 1.000 1.000 135.428 C10H25NO3Si [M + H]+ C10H26NO3Si+ DTPZJXALAREFEY InChI=1S/C10H25NO3Si/c1-5-12-15(13-6-2,14-7-3)10-8-9-11-4/h11H,5-10H2,1-4H3 1-Propanamine, N-methyl-3-(triethoxysilyl)- CCO[Si](CCCNC)(OCC)OCC 2.362 80142 NORMAN:(NS00044931);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(80142);DSSTox:(DTXSID0064090) 137506324482 236.168 394 6.567 731125460351539236 731117684162176622 3387 +1 1 0.138 0.138 -253.567 1.000 0.998 48.792 C23H27NO12 [M + H]+ C23H28NO12+ PTPJLBAOSIURGI InChI=1S/C23H27NO12/c1-11(25)31-10-18-19(32-12(2)26)20(33-13(3)27)21(34-14(4)28)23(36-18)35-17(22(29)30)9-15-7-5-6-8-16(15)24/h5-9,18-21,23H,10,24H2,1-4H3,(H,29,30) (Z)-3-(2-aminophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoic acid CC(=O)OCC1C(C(C(C(O1)OC(=CC2=CC=CC=C2N)C(=O)O)OC(=O)C)OC(=O)C)OC(=O)C 1.000 68030648 PUBCHEM:(68030648) 2 510.161 394 6.572 731125485760633153 731117684271228534 3389 +1 1 0.994 0.994 -32.283 1.000 1.000 77.362 C14H17NO3 [M + H]+ C14H18NO3+ WYTLRQOGWOBAPQ InChI=1S/C14H17NO3/c1-18-13-10-11(4-6-12(13)16)5-7-14(17)15-8-2-3-9-15/h4-7,10,16H,2-3,8-9H2,1H3 (E)-3-(4-hydroxy-3-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2)O 2.117 10444648 PUBCHEM:(10444648);PUBMED:(null) 66 248.128 394 6.572 731125487492880739 731117684229285490 3388 +1 1 0.116 0.116 -406.943 1.000 1.000 58.856 C26H33NO13 [M + H]+ C26H34NO13+ WZYYEQMWVMXPDR InChI=1S/C26H33NO13/c1-2-15-16(6-5-13-8-14(23(34)35)10-27(9-13)7-3-4-19(29)30)17(24(36)37)12-38-25(15)40-26-22(33)21(32)20(31)18(11-28)39-26/h2,5-6,8,10,12,15-16,18,20-22,25-26,28,31-33H,1,3-4,7,9,11H2,(H,29,30)(H,34,35)(H,36,37) lonijaposide d C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=CC(=CN(C3)CCCC(=O)O)C(=O)O -1.100 163175286;163175287;163175288;163175289 COCONUT:(CNP0473686);SUPERNATURAL:(SN0424565);PUBCHEM:(163175286 163175287 163175288 163175289) 3145730 568.203 394 6.573 731125491339057536 731117684308977274 3390 +1 1 0.168 0.168 -319.120 1.000 1.000 52.806 C16H24N2O5 [M + H]+ C16H25N2O5+ FETQARXMLXMLRQ InChI=1S/C16H24N2O5/c1-21-10-15(19)18-8-14-16(20)13(9-23-14)17-7-11-3-5-12(22-2)6-4-11/h3-6,13-14,16-17,20H,7-10H2,1-2H3,(H,18,19) N-[(3-hydroxy-4-{[(4-methoxyphenyl)methyl]amino}oxolan-2-yl)methyl]-2-methoxyacetamide COCC(=O)NCC1C(C(CO1)NCC2=CC=C(C=C2)OC)O 0.200 162789757;75536580 COCONUT:(CNP0005157);SUPERNATURAL:(SN0083747);PUBCHEM:(162789757 75536580) 3145730 325.177 394 6.574 731125461429475372 731117684350920318 3391 +1 1 0.302 0.553 -204.324 1.000 0.997 53.600 C14H17NO2 [M + H]+ C14H18NO2+ UJHOJFYNJYVNOZ InChI=1S/C14H17NO2/c1-17-14-8-5-11-15(14)13(16)10-9-12-6-3-2-4-7-12/h2-4,6-7,9-10,14H,5,8,11H2,1H3 Aglamide D COC1CCCN1C(=O)C=CC2=CC=CC=C2 2.300 163018920;163018921;163018922;16099511;71421750 COCONUT:(CNP0295080);SUPERNATURAL:(SN0372017);PUBCHEM:(163018920 163018921 163018922 16099511 71421750);DSSTox:(DTXSID30840799);LOTUS:(Q105273949 Q105273953 Q82829905 Q105273951);PUBMED:(null);KNAPSACK:(UJHOJFYNJYVNOZ-UHFFFAOYSA-N) 137710534738 232.134 395 6.577 731125462486439991 731117684388669058 3392 +1 1 0.131 0.131 -225.891 1.000 1.000 118.026 C23H33NO13 [M + H]+ C23H34NO13+ MDHGVFXEYFQUKV InChI=1S/C23H33NO13/c1-8-9-33-23(22(30)31-7)10-17(34-14(4)27)19(24-12(2)25)21(37-23)20(36-16(6)29)18(35-15(5)28)11-32-13(3)26/h8,17-21H,1,9-11H2,2-7H3,(H,24,25) 4-O,7-O,8-O,9-O,N-Pentaacetyl-2-O-allyl-alpha-neuraminic acid methyl ester CC(=O)NC1C(CC(OC1C(C(COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)OCC=C)OC(=O)C -0.668 11295512 PUBCHEM:(11295512) 2 532.203 395 6.577 731125486423333196 731117684426417798 3393 +1 1 0.068 0.068 -229.230 1.000 1.000 165.502 C19H31NO11 [M + H]+ C19H32NO11+ VKPUKCUTYAXWQE InChI=1S/C19H31NO11/c1-11(21)20-16-18(30-14(4)24)17(29-13(3)23)15(10-28-12(2)22)31-19(16)27-9-8-26-7-6-25-5/h15-19H,6-10H2,1-5H3,(H,20,21) [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-methoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCCOCCOC)COC(=O)C)OC(=O)C)OC(=O)C -1.200 68231143;57076738 PUBCHEM:(68231143 57076738) 2 450.198 395 6.578 731125465497950351 731117684468360842 3394 +1 1 0.061 0.061 -347.103 0.997 0.995 96.739 C18H18ClN3O5S2 [M + Na]+ C18H18ClN3NaO5S2+ CYMVGKIEVSAGJV InChI=1S/C18H18ClN3O5S2/c1-8-7-9(2)15(23)10(3)14(8)20-17(24)16-12(5-6-28-16)29(25,26)22-18-13(19)11(4)21-27-18/h5-7,22-23H,1-4H3,(H,20,24) 3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid (3-hydroxy-2,4,6-trimethyl-phenyl)-amide CC1=CC(=C(C(=C1NC(=O)C2=C(C=CS2)S(=O)(=O)NC3=C(C(=NO3)C)Cl)C)O)C 3.800 9868637 MESH:(9868637);PUBCHEM:(9868637);PUBCHEMANNOTATIONDRUG;PUBMED 33554502 478.025 395 6.578 731125510796433997 731117684510303886 3395 +1 1 0.293 0.293 -213.311 0.999 0.999 133.028 C36H44N4O6 [M + H]+ C36H45N4O6+ MUCJBMLSOAIPBH InChI=1S/C36H44N4O6/c1-36(2,3)46-35(45)30(23-25-13-8-5-9-14-25)39-32(42)29(22-24-11-6-4-7-12-24)38-33(43)31-15-10-20-40(31)34(44)28(37)21-26-16-18-27(41)19-17-26/h4-9,11-14,16-19,28-31,41H,10,15,20-23,37H2,1-3H3,(H,38,43)(H,39,42) Tyr-Pro-Phe-Phe-OC(CH3)3 CC(C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N 4.683 44586192 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44586192);PUBMED:(null) 16777282 629.334 395 6.579 731125668569374309 731117684552246930 3396 +1 1 0.112 0.112 -327.612 1.000 1.000 51.472 C26H33NO13 [M + Na]+ C26H33NNaO13+ XFPINABSGNNZPU InChI=1S/C26H33NO13/c1-2-15-16(6-5-13-8-14(23(34)35)10-27(9-13)7-3-4-19(29)30)17(24(36)37)12-38-25(15)40-26-22(33)21(32)20(31)18(11-28)39-26/h2,5-6,8-9,12,15-16,18,20-22,25-26,28,31-33H,1,3-4,7,10-11H2,(H,29,30)(H,34,35)(H,36,37) C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=CN(CC(=C3)C(=O)O)CCCC(=O)O -1.100 163175905;163175906;163175907;163175908 COCONUT:(CNP0474057);SUPERNATURAL:(SN0428844);PUBCHEM:(163175905 163175906 163175907 163175908) 3145730 590.185 395 6.579 731125478340909310 731117684627744410 3398 +1 3 0.110 0.110 -203.087 0.072 0.097 32.951 C12H11N7O3 [M + H]+ C12H12N7O3+ YQVBSSPMJQPDBY InChI=1S/C12H11N7O3/c1-18-10(20)6(11(21)19(2)12(18)22)3-13-8-7-9(15-4-14-7)17-5-16-8/h3-5,20H,1-2H3,(H,14,15,16,17) 1,3-dimethyl-5-[(9H-purin-6-ylamino)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione CN1C(=C(C(=O)N(C1=O)C)C=NC2=NC=NC3=C2NC=N3)O -0.700 1425165 COCONUT:(CNP0378555);SUPERNATURAL:(SN0446544);PUBCHEM:(1425165) 3145730 302.101 395 6.579 731125514080574054 731117684589995670 3397 +1 2 0.809 0.809 -86.721 0.311 0.253 103.590 C12H22O12S3 [M + Na]+ C12H22NaO12S3+ AVYYFIGRZNQYMD InChI=1S/C12H22O12S3/c13-1-3-5(15)7(17)9(11(25)21-3)23-27(19,20)24-10-8(18)6(16)4(2-14)22-12(10)26/h3-18,25-26H,1-2H2 Bis[4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl] sulfate C(C1C(C(C(C(O1)S)OS(=O)(=O)OC2C(C(C(OC2S)CO)O)O)O)O)O -2.600 163405681 PUBCHEM:(163405681) 2 477.018 395 6.580 731125503389293044 731117684686464670 3399 +1 1 0.913 0.913 -84.961 1.000 1.000 75.982 C19H21NO5 [M + H]+ C19H22NO5+ IEDBNTAKVGBZEP InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22) N-Trans-Sinapoyltyramine COC1=CC(=CC(=C1O)OC)C=CC(=O)NCCC2=CC=C(C=C2)O 2.861 52937894;25202112;25245053 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0185819);HMDB:(HMDB0304487);METACYC:(CPD-8942);PLANTCYC:(CPD-8942);CHEBI:(70105);SUPERNATURAL:(SN0143203);FooDB:(FDB031177);PUBCHEM:(52937894 25202112 25245053);LOTUS:(Q105111707 Q105111709 Q27138444);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(IEDBNTAKVGBZEP-UHFFFAOYSA-N) 858916986 344.150 395 6.581 731125473530042588 731117684782933670 3401 +1 1 0.550 0.550 -237.137 1.000 0.968 59.258 C14H15NO2 [M + H]+ C14H16NO2+ WEGNTRBTUOVZHJ InChI=1S/C14H15NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2 1-(3-phenylprop-2-enoyl)piperidin-4-one C1CN(CCC1=O)C(=O)C=CC2=CC=CC=C2 1.744 53440342;58017333 COCONUT:(CNP0279395);SUPERNATURAL:(SN0407939);PUBCHEM:(53440342 58017333);DSSTox:(DTXSID00702496);PUBMED:(null) 137442099266 230.118 395 6.582 731125488285604201 731117684824876714 3402 +1 1 0.696 0.696 -53.610 1.000 0.998 118.751 C38H40N2O10 [M + H]+ C38H41N2O10+ IFNFMIMLJKQPGW InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46) 7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-N2,N3-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O 4.800 163043958;163043959;45360150;46888126 COCONUT:(CNP0325633);SUPERNATURAL:(SN0144311);PUBCHEM:(163043958 163043959 45360150 46888126);LOTUS:(Q105112254);GNPS:(CCMSLIB00000847776 CCMSLIB00000846682);PUBMED:(null) 271585346 685.276 395 6.584 731125805727310573 731117684866819758 3403 +1 1 0.278 0.278 -124.469 0.998 0.950 57.333 C20H25NO6 [M + H]+ C20H26NO6+ UESCZYUQBWWKRF InChI=1S/C20H25NO6/c1-24-15-7-14(8-16(12-15)25-2)11-19(23)21-6-5-13-9-17(22)20(27-4)18(10-13)26-3/h7-10,12,22H,5-6,11H2,1-4H3,(H,21,23) 2-(3,5-dimethoxyphenyl)-N-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]acetamide COC1=CC(=CC(=C1)CC(=O)NCCC2=CC(=C(C(=C2)OC)OC)O)OC 2.600 15341340 PUBCHEM:(15341340) 2 376.176 395 6.585 731125496636463544 731117684904568498 3404 +1 1 0.016 0.016 -498.234 0.909 0.980 44.932 C29H32N6O3S [M + Na]+ C29H32N6NaO3S+ YWYCGJBGMVFFMH InChI=1S/C29H32N6O3S/c1-4-32-24-14-12-22(20-30)18-26(24)34(6-3)28(32)10-9-11-29-33(5-2)25-15-13-23(21-31)19-27(25)35(29)16-7-8-17-39(36,37)38/h9-15,18-19H,4-8,16-17H2,1-3H3/p+1 4-[6-Cyano-2-[3-(5-cyano-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonate CCN1C2=C(C=C(C=C2)C#N)N(C1=CC=CC3=[N+](C4=C(N3CCCCS(=O)(=O)O)C=C(C=C4)C#N)CC)CC 4.300 4386394;4386395;16212466;14366581;6086675;6086676 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(4386394 4386395 16212466 14366581 6086675 6086676) 67108866 567.213 395 6.585 731125527493958394 731117685022009014 3405 +1 1 0.418 0.418 -99.132 1.000 0.928 89.298 C13H13NO2 [M + H]+ C13H14NO2+ DBBYYRWVNDQECM InChI=1S/C13H13NO2/c15-13(14-16)11-7-2-1-4-8-12-9-5-3-6-10-12/h1-11,16H,(H,14,15) C1=CC=C(C=C1)C=CC=CC=CC(=O)NO 2.400 10220017;71362968 PUBCHEMANNOTATIONBIO:(null);CHEBI:(156510);MESH:(10220017);PUBCHEM:(10220017 71362968);DSSTox:(DTXSID2040997);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137489285222 216.102 395 6.586 731125514785217135 731117685063952058 3408 +1 1 0.031 0.031 -646.744 1.000 0.997 42.122 C19H21NO8S [M + Na]+ C19H21NNaO8S+ DWEIBRVTKPYYIJ InChI=1S/C19H21NO8S/c1-10-7-14(21)18(24)19(28-10)16(20-13-8-29(25,26)9-15(13)22)17(23)11-3-5-12(27-2)6-4-11/h3-7,13,15-16,20,22,24H,8-9H2,1-2H3 3-hydroxy-4-{[1-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-2-(4-methoxyphenyl)-2-oxoethyl]amino}-1λ⁶-thiolane-1,1-dione CC1=CC(=O)C(=C(O1)C(C(=O)C2=CC=C(C=C2)OC)NC3CS(=O)(=O)CC3O)O -0.100 137946884;135640028 COCONUT:(CNP0415283);SUPERNATURAL:(SN0077111);PUBCHEM:(137946884 135640028) 3145730 446.089 395 6.586 731125525904317156 731117685101700798 3409 +1 2 0.115 0.115 -249.659 0.065 0.475 24.163 C20H17N5O4S [M + H]+ C20H18N5O4S+ QCKAUFQOGMFYLA InChI=1S/C20H17N5O4S/c26-16(11-12-18(28)29)21-22-17(27)13-30-20-24-23-19(14-7-3-1-4-8-14)25(20)15-9-5-2-6-10-15/h1-12H,13H2,(H,21,26)(H,22,27)(H,28,29) 4-[2-[2-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinyl]-4-oxobut-2-enoic acid C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NNC(=O)C=CC(=O)O 2.200 71832253;12268994 PUBCHEM:(71832253 12268994) 2 424.107 395 6.588 731125526457965295 731117685143643842 3410 +1 1 0.387 0.426 -130.441 1.000 1.000 158.084 C19H28O9 [M + H]+ C19H29O9+ CARBKNMTOCAZKK InChI=1S/C19H28O9/c1-10-6-12(22)7-18(3,19(10,26)5-4-11(2)21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,13-17,20,23-26H,7-9H2,1-3H3 CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)COC2C(C(C(C(O2)CO)O)O)O -1.398 TeroMol:(TKC026998) 8388608 401.181 395 6.589 731125501841594832 731117685181392582 3411 +1 1 0.014 0.029 -341.815 0.986 0.987 44.299 C9H10F2N2O5 [M + K]+ C9H10F2KN2O5+ QURNODSOJKSTBM InChI=1S/C9H10F2N2O5/c10-3-1-13(9(17)12-7(3)16)8-5(11)6(15)4(2-14)18-8/h1,4-6,8,14-15H,2H2,(H,12,16,17) 2,4(1H,3H)-Pyrimidinedione,1-(2-deoxy-2-fluoro-b-D-arabinofuranosyl)-5-fluoro- C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)F)F -1.348 5270578;5271378;23624180;13872724;149101337;10978292;65561;125745;11947776 PUBCHEMANNOTATIONBIO:(null);MESH:(65561 5271378);PUBCHEM:(5270578 5271378 23624180 13872724 149101337 10978292 65561 125745 11947776);DSSTox:(DTXSID10988845 DTXSID801018951);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137489285190 303.019 395 6.589 731125500335839685 731117685219141322 3412 +1 1 0.291 0.291 -382.203 0.999 0.212 90.313 C37H38N2O9 [M + H]+ C37H39N2O9+ GVIVIRRCNIBDRV InChI=1S/C37H38N2O9/c40-33(45-23-27-13-5-1-6-14-27)21-31(35(42)47-25-29-17-9-3-10-18-29)38-37(44)39-32(36(43)48-26-30-19-11-4-12-20-30)22-34(41)46-24-28-15-7-2-8-16-28/h1-20,31-32,37-39,44H,21-26H2 dibenzyl (2S)-2-[[[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate C1=CC=C(C=C1)COC(=O)CC(C(=O)OCC2=CC=CC=C2)NC(NC(CC(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)O 4.500 59763160 PUBCHEM:(59763160) 2 655.265 396 6.595 731125770822312373 731117685256890062 3413 +1 1 0.061 0.061 -1030.692 0.994 0.992 36.359 C40H40N6O8 [M + H]+ C40H41N6O8+ CMGHAEQXTDWCKZ InChI=1S/C40H40N6O8/c1-21-11-29(48)36-31(51-21)17-30-26(37(36)49)16-33(39(2,3)53-30)52-38(50)40(8-4-10-47)32(54-40)6-5-22-12-27(45-34(41)13-22)24-14-25(44-35(42)15-24)19-46-18-23-7-9-43-28(23)20-46/h7,9,11-15,17-18,20,32-33,47H,4-6,8,10,16,19H2,1-3H3,(H4-,41,42,44,45,48,49)/p+1 CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC(=O)C4(C(O4)CCC5=CC(=NC(=C5)N)C6=CC(=NC(=C6)N)C[N+]7=CC8=NC=CC8=C7)CCCO)(C)C)O 4.376 SUPERNATURAL:(SN0049632) 1048576 733.298 396 6.596 731125502617541084 731117685294638802 3414 +1 1 0.083 0.083 -109.972 1.000 0.457 197.039 C22H36O11 [M + H3N + H]+ C22H40NO11+ RZHZQCHPJQPTGH InChI=1S/C22H36O11/c1-10(2)12-5-3-11(4-6-12)8-30-21-20(29)18(27)16(25)14(33-21)9-31-22-19(28)17(26)15(24)13(7-23)32-22/h3,12-29H,1,4-9H2,2H3 (4beta-Isopropenyl-1-cyclohexenyl)methyl 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.600 101222780;102508932;102244317 TeroMol:(TKC084181);PUBCHEM:(101222780 102508932 102244317) 8388610 494.260 396 6.599 731125496569354666 731117685412079326 3417 +1 1 0.163 0.163 -147.100 1.000 0.995 69.232 C22H36O11 [M + Na]+ C22H36NaO11+ NWAXPQHXHRBGFT InChI=1S/C22H36O11/c1-4-11(2)6-5-7-12(3)10-30-21-19(29)17(27)20(14(9-24)32-21)33-22-18(28)16(26)15(25)13(8-23)31-22/h4,7,13-29H,1-2,5-6,8-10H2,3H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyl-6-methylideneocta-2,7-dienoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CCCC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.700 91595162;60138466 PUBCHEM:(91595162 60138466) 2 499.216 396 6.599 731125502638512614 731117685449828066 3418 +1 1 0.023 0.023 -644.430 1.000 1.000 111.001 C24H35N3O5S [M + H]+ C24H36N3O5S+ WMPYGQCYFMQXOJ InChI=1S/C24H35N3O5S/c1-4-26(18-20-10-7-6-8-11-20)15-9-14-25-22(28)21-19(3)23(29)32-24(21)12-16-27(17-13-24)33(30,31)5-2/h6-8,10-11H,4-5,9,12-18H2,1-3H3,(H,25,28) N-{3-[benzyl(ethyl)amino]propyl}-8-(ethylsulfonyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide CCN(CCCNC(=O)C1=C(C(=O)OC12CCN(CC2)S(=O)(=O)CC)C)CC3=CC=CC=C3 1.800 50789682 SUPERNATURAL:(SN0414358);PUBCHEM:(50789682) 1048578 478.237 396 6.599 731125521642904246 731117685370136282 3416 +1 1 0.103 0.103 -95.745 1.000 0.999 196.392 C22H36O11 [M + H]+ C22H37O11+ XRWDATSBHNHGKZ InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.100 162905391;162905392;11213690;72753512 COCONUT:(CNP0173738);TeroMol:(TKC020992 TKC130331);SUPERNATURAL:(SN0438413);PUBCHEM:(162905391 162905392 11213690 72753512);LOTUS:(Q105340840) 279969794 477.234 396 6.599 731125567625059394 731117685332387542 3415 +1 1 0.075 0.075 -249.993 0.574 0.000 131.335 C21H35NO11 [M + H]+ C21H36NO11+ IHKHKVJYTBJEGT InChI=1S/C21H35NO11/c1-6-7-27-8-9-28-10-11-29-21-18(22-13(2)23)20(32-16(5)26)19(31-15(4)25)17(33-21)12-30-14(3)24/h17-21H,6-12H2,1-5H3,(H,22,23) [5-Acetamido-3,4-diacetyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl acetate CCCOCCOCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C -0.300 146536443;129056586;91073205 PUBCHEM:(146536443 129056586 91073205) 2 478.229 396 6.603 731125529641442070 731117685491771110 3419 +1 6 0.356 0.356 -112.563 0.019 0.031 22.105 C18H11ClO3 [M + Na]+ C18H11ClNaO3+ FCRDPNDJZSQSEQ InChI=1S/C18H11ClO3/c1-10-2-5-15-11(6-10)7-16(21-15)14-9-18(20)22-17-8-12(19)3-4-13(14)17/h2-9H,1H3 2H-1-Benzopyran-2-one, 7-chloro-4-(5-methyl-2-benzofuranyl)- CC1=CC2=C(C=C1)OC(=C2)C3=CC(=O)OC4=C3C=CC(=C4)Cl 4.500 3065493 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3065493);DSSTox:(DTXSID10148447) 137506062338 333.030 396 6.605 731125543021271971 731117685529519850 3420 +1 1 0.057 0.057 -264.141 1.000 0.999 29.955 C13H15NO3 [M + H]+ C13H16NO3+ MEBTVDLEAJRUDF InChI=1S/C13H15NO3/c1-2-17-12-9-8-11(15)14(12)13(16)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3 (+-)-1-Benzoyl-5-ethoxy-2-pyrrolidinone CCOC1CCC(=O)N1C(=O)C2=CC=CC=C2 1.600 3077931 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3077931);DSSTox:(DTXSID80929386) 137506062338 234.113 396 6.606 731125507910752797 731117685605017330 3422 +1 1 0.026 0.026 -364.156 0.998 0.999 49.316 C18H18ClN3O4 [M + K]+ C18H18ClKN3O4+ SNTVBVOAVZRGEU InChI=1S/C18H18ClN3O4/c1-2-26-16-8-12(6-7-15(16)23)10-21-22-17(24)11-20-18(25)13-4-3-5-14(19)9-13/h3-10,23H,2,11H2,1H3,(H,20,25)(H,22,24) 3-chloro-N-[2-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide CCOC1=C(C=CC(=C1)C=NNC(=O)CNC(=O)C2=CC(=CC=C2)Cl)O 2.800 136829909;135822065;3760579 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(136829909 135822065 3760579) 67108866 414.063 396 6.607 731130888061979138 731117685680514810 3424 +1 1 0.054 0.054 -255.395 0.601 0.133 59.656 C18H15FN2O6 [M + K]+ C18H15FKN2O6+ FLJKXQOVRHQCDS InChI=1S/C18H15FN2O6/c1-9(22)12-5-15-16(27-8-26-15)6-14(12)21-17(23)7-25-18(24)11-3-2-10(19)4-13(11)20/h2-6H,7-8,20H2,1H3,(H,21,23) [2-[(6-Acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate CC(=O)C1=CC2=C(C=C1NC(=O)COC(=O)C3=C(C=C(C=C3)F)N)OCO2 2.700 8470837 PUBCHEM:(8470837) 2 413.056 396 6.608 731125550029954011 731117685818926854 3427 +1 1 0.074 0.074 -677.484 0.999 0.988 71.610 C23H35NO10 [M + H]+ C23H36NO10+ ZMTPMWQLYFVWSP InChI=1S/C23H35NO10/c1-6-21(5,29)23(31)17(25)18(26)33-13(4)22(30,12(2)3)19(27)32-11-14-7-9-24-10-8-15(16(14)24)34-20(23)28/h7,12-13,15-17,25,29-31H,6,8-11H2,1-5H3 4,5,9-trihydroxy-4-(2-hydroxybutan-2-yl)-8-methyl-9-(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.0¹⁶,¹⁹]nonadec-13-ene-3,6,10-trione CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O 0.100 53462637;163057140;134714992;121491686;157017 COCONUT:(CNP0343750);SUPERNATURAL:(SN0474628);PUBCHEM:(53462637 163057140 134714992 121491686 157017);DSSTox:(DTXSID00998413) 137442099202 486.234 396 6.608 731130891035740751 731117685756012290 3426 +1 1 0.085 0.085 -168.453 0.905 0.895 48.559 C18H19NO4 [M + Na]+ C18H19NNaO4+ VFRMLVMCEOFHAT InChI=1S/C18H19NO4/c1-12-4-3-5-13(2)18(12)23-11-16(20)19-15-8-6-14(7-9-15)10-17(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22) 2-[4-[[2-(2,6-Dimethylphenoxy)acetyl]amino]phenyl]acetic acid CC1=C(C(=CC=C1)C)OCC(=O)NC2=CC=C(C=C2)CC(=O)O 3.000 25767919 PUBCHEM:(25767919) 2 336.121 397 6.609 731125504312039933 731117685965727506 3430 +1 1 0.962 0.984 -46.561 1.000 0.935 73.567 C18H19NO4 [M + H]+ C18H20NO4+ NPNNKDMSXVRADT InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22) Alfrutamide COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O 2.874 5280537;6440659;125213 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029365 HMDB0036381);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(125213 5280537);SUPERNATURAL:(SN0251859);MESH:(5280537);FooDB:(FDB000432 FDB015259);PUBCHEM:(5280537 6440659 125213);GNPS:(CCMSLIB00000845699 CCMSLIB00000845924);COCONUT:(CNP0278544);METACYC:(CPD-440);PLANTCYC:(CPD-440);CHEBI:(17818 185384);KEGG:(C02717);DSSTox:(DTXSID101313914 DTXSID30904143);LOTUS:(Q105183185 Q104251609 Q27102643);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NPNNKDMSXVRADT-UHFFFAOYSA-N) 138369177982 314.139 397 6.609 731125544103402412 731117685919590158 3429 +1 1 0.044 0.044 -548.404 0.998 0.902 96.800 C29H41N5O8 [M + K]+ C29H41KN5O8+ KXSUQUPEZXJOQT InChI=1S/C29H41N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h8,10,12,14,21,24,31,36-40,42H,9,11H2,1-7H3,(H2,30,41)(H,32,35) (4S,4aS,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,3,10,11,12,12a-hexahydroxy-4,4a,5,5a-tetrahydro-3H-tetracene-2-carboxamide CC(C)(C)NCC(=O)NC1=C(C2=C(C3=C(C4(C(CC3C=C2C(=C1)N(C)C)C(C(C(=C4O)C(=O)N)O)N(C)C)O)O)O)O -1.400 70680729 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(70680729) 16777218 626.258 397 6.610 731125683811475165 731117686087362334 3433 +1 1 0.758 0.778 -81.513 0.544 0.327 130.445 C36H36N2O8 [M + H]+ C36H37N2O8+ XYTYRVFKBJENPE InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44) Cannabisin D COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O)O 4.900 73022545;44584134;11592584;71448965 COCONUT:(CNP0205337);SUPERNATURAL:(SN0443678);KEGG:(C17908);PUBCHEM:(73022545 44584134 11592584 71448965);LOTUS:(Q105344664 Q105344662 Q105344661 Q105344663);PUBMED:(null);KNAPSACK:(XYTYRVFKBJENPE-UHFFFAOYSA-N) 271581522 625.255 397 6.610 731125787784077885 731117686045419290 3432 +1 1 0.286 0.376 -247.988 0.525 0.333 41.933 C36H36N2O8 [M - H2O + H]+ C36H35N2O7+ XYTYRVFKBJENPE InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44) Cannabisin D COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O)O 4.900 73022545;44584134;11592584;71448965 COCONUT:(CNP0205337);SUPERNATURAL:(SN0443678);KEGG:(C17908);PUBCHEM:(73022545 44584134 11592584 71448965);LOTUS:(Q105344664 Q105344662 Q105344661 Q105344663);PUBMED:(null);KNAPSACK:(XYTYRVFKBJENPE-UHFFFAOYSA-N) 271581522 607.245 397 6.610 731125510448306739 731117686125111074 3434 +1 1 0.628 0.628 -147.264 0.992 0.965 79.904 C18H15NO3 [M + H]+ C18H16NO3+ VNIAKSMEUFIDFB InChI=1S/C18H15NO3/c1-19-6-5-10-7-15-18(22-9-21-15)17-11-3-2-4-14(20)12(11)8-13(19)16(10)17/h2-4,7-8,20H,5-6,9H2,1H3 8-Hydroxydehydroroemerine CN1CCC2=CC3=C(C4=C5C=CC=C(C5=CC1=C24)O)OCO3 4.000 163106316 COCONUT:(CNP0426283);SUPERNATURAL:(SN0394907);PUBCHEM:(163106316);KNAPSACK:(VNIAKSMEUFIDFB-UHFFFAOYSA-N) 3145746 294.113 397 6.615 731125512776145496 731117686167054118 3435 +1 1 0.204 0.204 -300.369 1.000 1.000 125.724 C28H30O14 [M + H]+ C28H31O14+ BKEOTLXHCKDGNR InChI=1S/C28H30O14/c1-4-39-21(33)6-5-13-18(37-2)10-19-22(26(13)38-3)14(30)9-17(40-19)12-7-15(31)27(16(32)8-12)42-28-25(36)24(35)23(34)20(11-29)41-28/h5-10,20,23-25,28-29,31-32,34-36H,4,11H2,1-3H3 ethyl 3-[2-(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-dimethoxy-4-oxo-4H-chromen-6-yl]prop-2-enoate CCOC(=O)C=CC1=C(C=C2C(=C1OC)C(=O)C=C(O2)C3=CC(=C(C(=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC 0.900 163012657;163012658 COCONUT:(CNP0288054);SUPERNATURAL:(SN0027827);PUBCHEM:(163012657 163012658) 3145730 591.172 397 6.615 731126201250181661 731117686242551594 3436 +1 1 0.034 0.034 -500.926 1.000 0.875 81.236 C20H27NO8 [M + H]+ C20H28NO8+ MHBBCNCOKCZQSB InChI=1S/C20H27NO8/c1-11(23)21-15-16(25)13(9-5-8-12-6-3-2-4-7-12)18(20(27)28)29-19(15)17(26)14(24)10-22/h2-4,6-7,14-17,19,22,24-26H,5,8-10H2,1H3,(H,21,23)(H,27,28) (2R,3R,4S)-3-acetamido-4-hydroxy-5-(3-phenylpropyl)-2-[(1S,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CCCC2=CC=CC=C2)O -0.200 60182341 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(60182341) 16777218 410.182 397 6.621 731125506392414727 731117686280300334 3438 +1 1 0.092 0.092 -432.081 0.999 0.996 73.872 C25H39NO11 [M + H]+ C25H40NO11+ LKFALMVCNOTPNC InChI=1S/C25H39NO11/c1-11-19(34-12(2)27)22(35-13(3)28)23(36-14(4)29)25(33-11)37-17-8-7-15-18(21(17)31-6)26-24-16(9-10-32-24)20(15)30-5/h11,15-26H,7-10H2,1-6H3 [4,5-Diacetyloxy-6-[(4,8-dimethoxy-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrofuro[2,3-b]quinolin-9-ium-7-yl)oxy]-2-methyloxan-3-yl] acetate CC1C(C(C(C(O1)OC2CCC3C(C2OC)NC4C(C3OC)CCO4)OC(=O)C)OC(=O)C)OC(=O)C 0.600 163133746;163133747;163133748;163133749;163133750;163133751;163133752;163133753 COCONUT:(CNP0447611);SUPERNATURAL:(SN0122258);PUBCHEM:(163133746 163133747 163133748 163133749 163133750 163133751 163133752 163133753) 3145730 530.260 397 6.622 731125509525559846 731117686318049074 3439 +1 1 0.034 0.034 -440.094 1.000 1.000 79.832 C15H17NO6S [M + H]+ C15H18NO6S+ YJZNAALQLKUXNT InChI=1S/C15H17NO6S/c1-15(2)11(14(19)20)16-12(18)9(13(16)23(15,21)22)10(17)8-6-4-3-5-7-8/h3-7,9-11,13,17H,1-2H3,(H,19,20) (2S,5R,6R)-6-[hydroxy(phenyl)methyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CC1(C(N2C(S1(=O)=O)C(C2=O)C(C3=CC=CC=C3)O)C(=O)O)C 0.400 76331547;12944455;12944456;132865;44144483 MESH:(44144483);PUBCHEM:(76331547 12944455 12944456 132865 44144483);DSSTox:(DTXSID60999800);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137472507974 340.085 397 6.623 731125519700941454 731117686355797814 3440 +1 1 0.139 0.139 -188.819 1.000 0.992 43.805 C19H30O10 [M + Na]+ C19H30NaO10+ WJCBCORBKKAWBG InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21) 3-oxo-3-[(3,4,5-trihydroxy-6-{[6-hydroxy-6-methyl-3-(propan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-2-yl)methoxy]propanoic acid CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O -1.000 163040300;163040301 COCONUT:(CNP0321041);TeroMol:(TKC021239);SUPERNATURAL:(SN0411659);PUBCHEM:(163040300 163040301);LOTUS:(Q105306675) 279969794 441.174 398 6.626 731125516068674167 731117686431295290 3441 +1 1 0.145 0.145 -273.028 1.000 1.000 53.247 C15H21NO4 [M + H]+ C15H22NO4+ BVUHTRYNQIXGLZ InChI=1S/C15H21NO4/c1-3-18-14-6-4-5-7-15(14)20-11-13-10-16(12(2)17)8-9-19-13/h4-7,13H,3,8-11H2,1-2H3 Acetylviloxazine CCOC1=CC=CC=C1OCC2CN(CCO2)C(=O)C 1.400 567952 MESH:(567952);PUBCHEM:(567952);DSSTox:(DTXSID10955219);PUBMED:(null) 137438953542 280.155 398 6.629 731125685766020840 731117686473238334 3443 +1 1 0.116 0.116 -216.017 1.000 0.996 81.598 C14H13NO3 [M + H]+ C14H14NO3+ AHMVMWDNUHCKQY InChI=1S/C14H13NO3/c1-2-17-10-12-14(16)18-13(15-12)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3 (4Z)-4-(ethoxymethylidene)-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one CCOC=C1C(=O)OC(=N1)C=CC2=CC=CC=C2 2.500 6438578;73427322;59901757;125130 CHEBI:(58995);MESH:(6438578);PUBCHEM:(6438578 73427322 59901757 125130);DSSTox:(DTXSID401205083);PUBMED:(null) 137438953574 244.097 398 6.631 731125519537363587 731117686510987074 3444 +1 1 0.038 0.038 -275.218 0.990 0.995 262.141 C15H20O6S [M + H]+ C15H21O6S+ XRUVELZYLVNPFK InChI=1S/C15H20O6S/c1-15(2)10-11(14(16)21-15)8-9-20-22(17,18)13-6-4-12(19-3)5-7-13/h4-7,11H,8-10H2,1-3H3 3-{[2-(4-methoxyphenylsulfonyl)oxy]ethyl}-5,5-dimethyldihydro-2(3H)-furanone CC1(CC(C(=O)O1)CCOS(=O)(=O)C2=CC=C(C=C2)OC)C 2.100 51351662 CHEBI:(61545);PUBCHEM:(51351662);PUBMED 98 329.106 398 6.634 731125527925971718 731117686557124422 3445 +1 1 0.136 0.136 -315.105 1.000 0.998 37.945 C17H19NO4 [M - H2O + H]+ C17H18NO3+ URQDWAAJQZRDIH InChI=1S/C17H19NO4/c1-21-15-9-8-13(10-16(15)22-2)14(19)11-18-17(20)12-6-4-3-5-7-12/h3-10,14,19H,11H2,1-2H3,(H,18,20) N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide COC1=C(C=C(C=C1)C(CNC(=O)C2=CC=CC=C2)O)OC 2.000 14572465;92467504;92467505 COCONUT:(CNP0405900);SUPERNATURAL:(SN0378306);PUBCHEM:(14572465 92467504 92467505);LOTUS:(Q105277966 Q105277965);PUBMED:(null) 271581250 284.129 398 6.634 731125519864519321 731117686594873162 3446 +1 1 0.592 0.592 -119.619 1.000 1.000 74.951 C20H23NO2 [M + H]+ C20H24NO2+ UZZFAUDNCIFFPM InChI=1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3 [2-(3,4-dimethoxyphenanthren-1-yl)ethyl]dimethylamine CN(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC 4.700 96918 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0321627);HMDB:(HMDB0030304);CHEBI:(174220);SUPERNATURAL:(SN0384689);MESH:(96918);PUBCHEM:(96918);DSSTox:(DTXSID30970641);LOTUS:(Q82953882);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760866414 310.181 398 6.638 731125529985375004 731117686641010510 3447 +1 1 0.040 0.040 -163.815 1.000 1.000 72.029 C12H13NO4 [M + H]+ C12H14NO4+ OOKFIBIGBRNBNX InChI=1S/C12H13NO4/c1-14-7-15-3-2-9-4-11-12(17-8-16-11)5-10(9)6-13/h4-5H,2-3,7-8H2,1H3 6-[2-(Methoxymethoxy)ethyl]-1,3-benzodioxole-5-carbonitrile COCOCCC1=CC2=C(C=C1C#N)OCO2 1.500 11310887 PUBCHEM:(11310887) 2 236.092 399 6.646 731125534536194877 731117686758451034 3450 +1 1 0.361 0.475 -268.050 1.000 1.000 64.568 C16H21NO4 [M + H]+ C16H22NO4+ TYFKYDTUEMTUNY InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3 1-(pyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2 2.200 808227;2288517;121169 COCONUT:(CNP0261213);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0363288);PUBCHEM:(808227 2288517 121169);LOTUS:(Q105267283 Q105267284 Q105267285);PUBMED:(null) 338690114 292.155 399 6.647 731125706775289746 731117686796199774 3451 +1 1 0.084 0.084 -301.190 0.999 0.238 81.219 C26H39NO14 [M + H]+ C26H40NO14+ ZHWYCFFIYYYDMI InChI=1S/C26H39NO14/c1-11(28)27-17-20(35-14(4)31)18(34-13(3)30)15(9-32-12(2)29)36-23(17)33-10-16-19-21(39-25(5,6)38-19)22-24(37-16)41-26(7,8)40-22/h15-24H,9-10H2,1-8H3,(H,27,28) [3,4-bis(acetyloxy)-5-acetamido-6-({4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-8-yl}methoxy)oxan-2-yl]methyl acetate CC(=O)NC1C(C(C(OC1OCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)COC(=O)C)OC(=O)C)OC(=O)C -0.400 5159347;135014535;102013582;101735245;11103896 COCONUT:(CNP0369614);SUPERNATURAL:(SN0470829);PUBCHEM:(5159347 135014535 102013582 101735245 11103896) 3145730 590.245 399 6.650 731126242857677721 731117686838142818 3452 +1 1 0.010 0.010 -240.952 1.000 0.500 207.163 C19H33NO10 [M + H]+ C19H34NO10+ TUYMHTFTFVEBCM InChI=1S/C19H33NO10/c1-10(22)20-5-3-7-27-18-15(24)13-9-28-19(18)30-17-12(8-21)29-11(4-2-6-26-13)14(23)16(17)25/h11-19,21,23-25H,2-9H2,1H3,(H,20,22) N-[3-[[(1S,6R,11R,13R,14R,15R,16S,17R)-14,15,16-trihydroxy-13-(hydroxymethyl)-2,4,7,12-tetraoxatricyclo[9.2.2.23,6]heptadecan-17-yl]oxy]propyl]acetamide CC(=O)NCCCOC1C(C2COC1OC3C(OC(CCCO2)C(C3O)O)CO)O -2.800 71076291 PUBCHEM:(71076291) 2 436.219 399 6.653 731125520053263011 731117686917834602 3454 +1 1 0.172 0.172 -149.239 1.000 1.000 219.030 C19H30O10 [M + H]+ C19H31O10+ SBEAYYBOUQWTHI InChI=1S/C19H30O10/c20-11-6-27-18(16(24)13(11)21)28-7-12-14(22)15(23)17(25)19(29-12)26-5-9-2-1-8-3-10(9)4-8/h5,8,10-25H,1-4,6-7H2 2-({bicyclo[3.1.1]heptan-2-ylidene}methoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol C1CC(=COC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)C4CC1C4 -2.200 162840645;162840646 COCONUT:(CNP0101278);SUPERNATURAL:(SN0340727);PUBCHEM:(162840645 162840646) 3145730 419.192 399 6.653 731125524625054413 731117686875891558 3453 +1 1 0.037 0.037 -330.986 0.767 0.592 39.432 C23H20ClN3O5 [M + Na]+ C23H20ClN3NaO5+ ASTIMLHIGANNLU InChI=1S/C23H20ClN3O5/c1-16(32-22-12-8-20(9-13-22)27(29)30)23(28)26-25-14-17-4-10-21(11-5-17)31-15-18-2-6-19(24)7-3-18/h2-14,16H,15H2,1H3,(H,26,28) N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenoxy)propanamide CC(C(=O)NN=CC1=CC=C(C=C1)OCC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)[N+](=O)[O-] 5.200 9635508;92178333;92217822;3778017 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9635508 92178333 92217822 3778017) 67108866 476.099 399 6.655 731125533273709351 731117686955583342 3455 +1 1 0.042 0.042 -467.952 1.000 1.000 56.841 C24H32N4O8S [M + H]+ C24H33N4O8S+ XMBUPTFPXOMFLK InChI=1S/C24H32N4O8S/c1-25-21(29)13-27-19(15-35-17-9-5-3-6-10-17)23(31)24(32)20(16-36-18-11-7-4-8-12-18)28(37(27,33)34)14-22(30)26-2/h3-12,19-20,23-24,31-32H,13-16H2,1-2H3,(H,25,29)(H,26,30) 2-[(3R,4S,5S,6R)-4,5-dihydroxy-7-[(methylcarbamoyl)methyl]-1,1-dioxo-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepan-2-yl]-N-methylacetamide CNC(=O)CN1C(C(C(C(N(S1(=O)=O)CC(=O)NC)COC2=CC=CC=C2)O)O)COC3=CC=CC=C3 0.100 101093910;5327371;486803 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(101093910 5327371 486803);PUBMED:(null) 16777282 537.202 399 6.655 731125533412121394 731117686997526386 3456 +1 1 0.338 0.338 -121.557 1.000 1.000 100.778 C14H15NO3 [M + H]+ C14H16NO3+ ZOZBLVYNAYBARF InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3 1-[3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidin-2-one COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O 1.600 15165557;139699815 COCONUT:(CNP0267632);SUPERNATURAL:(SN0476353);PUBCHEM:(15165557 139699815);LOTUS:(Q105380789 Q105380790 Q105380791);PUBMED:(null) 271581250 246.113 399 6.655 731125536360717150 731117687035275126 3457 +1 1 0.238 0.238 -204.762 1.000 1.000 48.675 C21H19N5O5S [M + H]+ C21H20N5O5S+ KKUALMRJMOZFMF InChI=1S/C21H19N5O5S/c1-28-14-9-7-13(8-10-14)20-24-25-21(30-20)32-12-19-23-17(26-31-19)11-18(27)22-15-5-3-4-6-16(15)29-2/h3-10H,11-12H2,1-2H3,(H,22,27) N-(2-methoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide COC1=CC=C(C=C1)C2=NN=C(O2)SCC3=NC(=NO3)CC(=O)NC4=CC=CC=C4OC 2.800 2508449 PUBCHEM:(2508449) 2 454.117 399 6.655 731125537962941289 731117687073023866 3458 +1 1 0.076 0.076 -324.928 1.000 1.000 85.424 C14H19NO3 [M + H]+ C14H20NO3+ WKPVTKUQWLFDRY InChI=1S/C14H19NO3/c1-14(2,3)13(16)15-8-10-9-17-11-6-4-5-7-12(11)18-10/h4-7,10H,8-9H2,1-3H3,(H,15,16) N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2-dimethylpropanamide CC(C)(C)C(=O)NCC1COC2=CC=CC=C2O1 2.400 7210451;7210452;2821760 CHEBI:(183788);PUBCHEM:(7210451 7210452 2821760);PUBMED:(null) 98 250.144 399 6.657 731125535232449363 731117687114966910 3459 +1 1 0.049 0.063 -434.554 0.998 0.999 61.447 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.260 399 6.658 731125539552582528 731117687152715650 3460 +1 1 0.070 0.070 -644.637 1.000 0.915 154.359 C38H42N2O11 [M + H]+ C38H43N2O11+ QEPLBFUUNONBGE InChI=1S/C38H42N2O11/c1-21-13-29(43)27-14-24-15-31(51-48-20-38(47,36(46)33(45)30(44)19-41)16-22-7-9-26(42)10-8-22)37(2,25-5-3-4-6-25)50-34(24)32(35(27)49-21)40-17-23-11-12-39-28(23)18-40/h7-14,17-18,25,30-31,33,36,41,44-47H,3-6,15-16,19-20H2,1-2H3/p+1 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C4CCCC4)OOCC(CC5=CC=C(C=C5)O)(C(C(C(CO)O)O)O)O)[N+]6=CC7=NC=CC7=C6 3.934 SUPERNATURAL:(SN0303303) 1048576 703.287 399 6.658 731125600948804916 731117687190464390 3461 +1 1 0.304 0.304 -72.961 1.000 1.000 143.369 C15H24O [M - H2O + H]+ C15H23+ DGKLUHYAEJEIKG InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h5-6,12-14,16H,7-9H2,1-4H3 CC1=CCC(CC2C1CC=C2C)C(C)(C)O 3.672 TeroMol:(TKC035338) 8388608 203.180 400 6.662 731125550701042661 731117687228213130 3462 +1 1 0.086 0.086 -371.035 1.000 0.985 147.750 C24H41NO10 [M + H]+ C24H42NO10+ IJASURGZDJYQGF InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29) Mycalamide A CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)O)(C)C)OC)OCO2)O)OC)C -0.100 118718436;101206463;9892314;23426005;134820178;134918171;101526808;102354995;10029076;10345974;10481318;46173852;44583760;11329571;122770;71459997;24994564 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0394094);METACYC:(CPD-21480);CHEBI:(80857);SUPERNATURAL:(SN0146968);KEGG:(C17008);MESH:(122770 10345974 44583760 46173852 101526808 134820178);PUBCHEM:(118718436 101206463 9892314 23426005 134820178 134918171 101526808 102354995 10029076 10345974 10481318 46173852 44583760 11329571 122770 71459997 24994564);DSSTox:(DTXSID501317970);LOTUS:(Q104396206 Q105113870 Q105113874);PUBMED:(null);KNAPSACK:(IJASURGZDJYQGF-UHFFFAOYSA-N) 137727314294 504.281 400 6.664 731125538810190708 731117687265961870 3463 +1 1 0.034 0.034 -354.922 0.999 0.961 33.954 C17H19NO6 [M + H]+ C17H20NO6+ SDVHSXZSEQRFSU InChI=1S/C17H19NO6/c1-22-12-9-11(10-13(23-2)17(12)24-3)7-8-16(21)18-14(19)5-4-6-15(18)20/h4-5,7-10,15,20H,6H2,1-3H3 COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)O 2.100 134766237;133052529 COCONUT:(CNP0466781);SUPERNATURAL:(SN0342768);PUBCHEM:(134766237 133052529) 3145730 334.129 400 6.666 731126243541349283 731117687303710610 3464 +1 1 0.802 0.802 -69.739 1.000 1.000 57.258 C30H26O12 [M + H]+ C30H27O12+ FJGOEBQRHWKKJH InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2 2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O 2.500 154828067;101422334;163186360;74977443;162911299;162911300;162911301;131636807;131752196;44257683 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180182);HMDB:(HMDB0037471);CHEBI:(176128);LIPIDMAPS:(LMPK12110227);SUPERNATURAL:(SN0087254);FooDB:(FDB016536);PUBCHEM:(154828067 101422334 163186360 74977443 162911299 162911300 162911301 131636807 131752196 44257683);DSSTox:(DTXSID301104076);LOTUS:(Q104996048 Q104996049);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(FJGOEBQRHWKKJH-UHFFFAOYSA-N) 140445220922 579.151 400 6.667 731125576667978890 731117687379208086 3465 +1 1 0.847 0.966 -23.016 1.000 1.000 160.500 C11H12O5 [M - H2O + H]+ C11H11O4+ PCMORTLOPMLEFB InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) Sinapinate COC1=CC(=CC(=C1O)OC)C=CC(=O)O 1.500 16109943;129711653;637775;90861324;1549091;11356559;10743;54710960;54725814;54733734 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0032616 HMDB0034069);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637775 1549091 10743);SUPERNATURAL:(SN0281683);MESH:(10743 637775 1549091);FooDB:(FDB010557 FDB012318 FDB031174);PUBCHEM:(16109943 129711653 637775 90861324 1549091 11356559 10743 54710960 54725814 54733734);GNPS:(CCMSLIB00000077199 CCMSLIB00000078889 CCMSLIB00003138211);COCONUT:(CNP0195904);NORMAN:(NS00015085);PLANTCYC:(SINAPATE);CHEBI:(76350 15714 77131 30023);KEGG:(C00482);DSSTox:(DTXSID401316824 DTXSID40862129);LOTUS:(Q27146675 Q417527 Q27145906);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(PCMORTLOPMLEFB-UHFFFAOYSA-N) 138503655806 207.066 400 6.668 731125553133738997 731117687416956826 3467 +1 1 0.116 0.116 -534.254 0.829 0.739 167.036 C35H45N5O12 [M + H]+ C35H46N5O12+ WQASFQVXOVPCKH InChI=1S/C35H45N5O12/c1-15-10-17-26(29(45)24(15)19(6-9-41)40-34(37)38-2)30(46)27-21(12-20(50-3)18(13-42)25(27)28(17)44)51-33-31(47)32(48)35(49,22(14-43)52-33)7-4-16-5-8-39-23(36)11-16/h5,10-12,19,22,31-33,39,41-43,45,47-49H,4,6-9,13-14,36H2,1-3H3,(H3,37,38,40) CC1=CC2=C(C(=C1C(CCO)NC(=NC)N)O)C(=O)C3=C(C=C(C(=C3C2=O)CO)OC)OC4C(C(C(C(O4)CO)(CCC5=CCNC(=C5)N)O)O)O -0.800 163174307;163174308 COCONUT:(CNP0473059);SUPERNATURAL:(SN0416936);PUBCHEM:(163174307 163174308) 3145730 728.314 400 6.669 731125572251376744 731117687454705566 3468 +1 4 0.133 0.133 -161.135 0.025 0.097 39.083 C12H9N7O3 [M + H]+ C12H10N7O3+ IBKRVZMRMWVJKF InChI=1S/C12H9N7O3/c20-7-3-1-6(2-4-7)5-13-18-11-14-9-8(17-19-11)10(21)16-12(22)15-9/h1-5,20H,(H3,14,15,16,18,19,21,22) 3-{2-[(4-hydroxyphenyl)methylidene]hydrazin-1-yl}-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione C1=CC(=CC=C1C=NNC2=NC3=C(C(=O)NC(=O)N3)N=N2)O 0.000 135438799;135522467;135638489 COCONUT:(CNP0366901);SUPERNATURAL:(SN0141134);PUBCHEM:(135438799 135522467 135638489);PUBMED 3145794 300.085 400 6.669 731125577058049176 731117687492454306 3469 +1 1 0.219 0.225 -117.615 1.000 1.000 139.161 C11H14O4 [M + H]+ C11H15O4+ JFWTZKQUFCDLNG InChI=1S/C11H14O4/c1-7(12)4-8-5-9(14-2)11(13)10(6-8)15-3/h5-6,13H,4H2,1-3H3 1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one CC(=O)CC1=CC(=C(C(=C1)OC)O)OC 1.100 177043 COCONUT:(CNP0272972);SUPERNATURAL:(SN0164387);PUBCHEM:(177043);DSSTox:(DTXSID5075076);PUBMED:(null) 137442099266 211.097 400 6.670 731125540022344587 731117687534397350 3470 +1 1 0.357 0.357 -146.417 1.000 0.999 56.962 C14H17NO3 [M + H]+ C14H18NO3+ WKWYNAMJWDRHBP InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) Fagaramide CC(C)CNC(=O)C=CC1=CC2=C(C=C1)OCO2 2.621 5281772;6436772;96931 COCONUT:(CNP0404565);CHEBI:(4966);SUPERNATURAL:(SN0413050);KEGG:(C10455);MESH:(5281772);PUBCHEM:(5281772 6436772 96931);DSSTox:(DTXSID001318385);LOTUS:(Q105307774 Q104200320 Q27106593);PUBMED:(null);KNAPSACK:(WKWYNAMJWDRHBP-UHFFFAOYSA-N) 137710535030 248.128 400 6.671 731125540848622486 731117687572146090 3471 +1 1 0.079 0.079 -498.761 1.000 0.996 142.058 C32H45N3O10 [M + K]+ C32H45KN3O10+ VYEAAAIUPVSYGH InChI=1S/C32H45N3O10/c1-19(32(2,3)4)33-31(38)45-18-22-17-34(29(36)20-13-23(39-5)27(43-9)24(14-20)40-6)11-12-35(22)30(37)21-15-25(41-7)28(44-10)26(16-21)42-8/h13-16,19,22H,11-12,17-18H2,1-10H3,(H,33,38) Carbamic acid, (1,2,2-trimethylpropyl)-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester CC(C(C)(C)C)NC(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC 4.100 3075908 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3075908);DSSTox:(DTXSID90926346);PUBMED:(null) 137506062402 670.272 400 6.672 731126289385092429 731117687609894830 3472 +1 1 0.154 0.154 -261.036 1.000 0.661 63.736 C15H15NO4 [M + H]+ C15H16NO4+ IDDJKHULLXYHRW InChI=1S/C15H15NO4/c1-3-20-15(19)13-9(2)16-12(14(13)18)8-10-5-4-6-11(17)7-10/h4-8,17-18H,3H2,1-2H3 Ethyl 4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate CCOC(=O)C1=C(C(=CC2=CC(=CC=C2)O)N=C1C)O 2.300 135406354;135494764;135708693 SUPERNATURAL:(SN0313960);PUBCHEM:(135406354 135494764 135708693) 1048578 274.108 400 6.673 731125576382766207 731117687689586614 3474 +1 2 0.052 0.052 -133.230 0.298 0.991 42.637 C18H15N5O2 [M + Na]+ C18H15N5NaO2+ QXUGMZWSHRROMN InChI=1S/C18H15N5O2/c24-17-11-15(20-22(17)13-7-3-1-4-8-13)19-16-12-18(25)23(21-16)14-9-5-2-6-10-14/h1-12,19-21H 5-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]-2-phenyl-1H-pyrazol-3-one C1=CC=C(C=C1)N2C(=O)C=C(N2)NC3=CC(=O)N(N3)C4=CC=CC=C4 3.000 154196404 PUBCHEM:(154196404) 2 356.111 400 6.674 731125566777809975 731117687760889790 3476 +1 1 0.103 0.103 -280.806 0.981 1.000 54.837 C16H18FN3O4 [M + H]+ C16H19FN3O4+ GUNAQMQLEYZYIT InChI=1S/C16H18FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-4,6,8,13H,5,7,9-10H2,1H3,(H,18,21) N-[[(5S)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOC=C3)F 0.900 134129090 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134129090) 16777218 336.135 400 6.674 731125545231670199 731117687802832834 3477 +1 1 0.390 0.499 -84.919 1.000 1.000 216.625 C22H26O6 [M + H]+ C22H27O6+ WHNJCTMEGTVMBR InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(23-3)22(25-5)19(10-15)24-4)28-20(12)14-6-7-16-17(8-14)27-11-26-16/h6-10,12-13,20-21H,11H2,1-5H3 5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 154809472;77106968;102445801;162900930;138108114 COCONUT:(CNP0168971);SUPERNATURAL:(SN0410471);PUBCHEM:(154809472 77106968 102445801 162900930 138108114);LOTUS:(Q105305444) 271581186 387.181 401 6.675 731125592572779816 731117687840581574 3478 +1 1 0.939 0.935 -43.679 1.000 0.990 70.203 C13H15NO2 [M + H]+ C13H16NO2+ DPQYCKWNRYIRIG InChI=1S/C13H15NO2/c15-12-6-3-11(4-7-12)5-8-13(16)14-9-1-2-10-14/h3-8,15H,1-2,9-10H2 (2E)-3-(4-Hydroxyphenyl)-1-(1-pyrrolidinyl)-2-propen-1-one C1CCN(C1)C(=O)C=CC2=CC=C(C=C2)O 2.130 76872472;60643004 PUBCHEM:(76872472 60643004);DSSTox:(DTXSID101194667);PUBMED:(null) 137438953538 218.118 401 6.680 731125579998256310 731117687878330314 3479 +1 1 0.139 0.139 -239.985 1.000 1.000 56.258 C18H23NO4 [M + H]+ C18H24NO4+ AQGREFGLJTVKFJ InChI=1S/C18H23NO4/c1-20-12-22-17-9-5-3-7-14(17)16(11-19)15-8-4-6-10-18(15)23-13-21-2/h3-10,16H,11-13,19H2,1-2H3 2,2-Bis[2-(methoxymethoxy)phenyl]ethanamine COCOC1=CC=CC=C1C(CN)C2=CC=CC=C2OCOC 2.500 140023644 PUBCHEM:(140023644) 2 318.171 401 6.681 731125578521861291 731117687916079054 3480 +1 1 0.338 0.338 -148.984 1.000 1.000 83.137 C15H16N2O4 [M + H]+ C15H17N2O4+ QHTOHEONJBCKPN InChI=1S/C15H16N2O4/c1-3-8-21-14(19)12-9(2)16-15(20)17-13(12)10-4-6-11(18)7-5-10/h3-7,13,18H,1,8H2,2H3,(H2,16,17,20) prop-2-enyl (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)O)C(=O)OCC=C 1.300 7097834;7097835;3089396 PUBCHEM:(7097834 7097835 3089396);PUBMED:(null) 66 289.119 401 6.690 731125547458845635 731117687953827794 3481 +1 1 0.076 0.076 -106.872 0.916 0.875 27.245 C13H21O5P [M + Na]+ C13H21NaO5P+ KDFNQAROQZQSHL InChI=1S/C13H21O5P/c1-4-16-13(14)11-7-9-12(10-8-11)19(15,17-5-2)18-6-3/h7-10,13-14H,4-6H2,1-3H3 (R)-(4-diethoxyphosphorylphenyl)-ethoxymethanol CCOC(C1=CC=C(C=C1)P(=O)(OCC)OCC)O 1.200 142199484;142199529 PUBCHEM:(142199484 142199529) 2 311.101 401 6.690 731125581541760193 731117687995770838 3482 +1 1 0.104 0.104 -510.565 0.999 0.999 44.943 C39H47N3O9 [M + Na]+ C39H47N3NaO9+ KSIGJXWYAAEYRF InChI=1S/C39H47N3O9/c1-26-31(43)40-38(20-10-11-21-38)35(47)50-30(25-28-16-6-3-7-17-28)33(45)42-39(22-12-13-23-39)36(48)51-29(24-27-14-4-2-5-15-27)32(44)41-37(34(46)49-26)18-8-9-19-37/h2-7,14-17,26,29-30H,8-13,18-25H2,1H3,(H,40,43)(H,41,44)(H,42,45) (6S,12R,18S)-6,12-Dibenzyl-18-methyl-1,7,13-trioxa-4,10,16-triazatrisprio [cyclooctadecane 3,1':9,1'':15,1'''-tricyclopentane]-2,5,8,11,14,17-hexaone CC1C(=O)NC2(CCCC2)C(=O)OC(C(=O)NC3(CCCC3)C(=O)OC(C(=O)NC4(CCCC4)C(=O)O1)CC5=CC=CC=C5)CC6=CC=CC=C6 5.400 102513520 PUBCHEM:(102513520) 2 724.318 402 6.693 731125552131300330 731117688071268314 3483 +1 1 0.507 0.507 -42.617 1.000 1.000 72.574 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 402 6.694 731125556505959424 731117688109017054 3485 +1 1 0.014 0.014 -431.862 0.949 0.008 111.153 C13H25N7O4 [M + H]+ C13H26N7O4+ FEPXALARCRYGSN InChI=1S/C13H25N7O4/c1-7(10(14)22)19-12(24)9(4-3-5-17-13(15)16)20-11(23)8(2)18-6-21/h6-9H,3-5H2,1-2H3,(H2,14,22)(H,18,21)(H,19,24)(H,20,23)(H4,15,16,17) Cho-ara-NH2 CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC=O -2.800 46889984 PUBCHEM:(46889984);PUBMED 66 344.204 402 6.698 731126298092467667 731117688150960098 3486 +1 1 0.047 0.047 -353.209 1.000 1.000 47.747 C19H32N2O [M + H]+ C19H33N2O+ QADZTUOBCCXBOB InChI=1S/C19H32N2O/c1-14(2)13-16-7-9-17(10-8-16)19(15(3)4,18(20)22)11-12-21(5)6/h7-10,14-15H,11-13H2,1-6H3,(H2,20,22) 4-(Dimethylamino)-2-(p-isobutylphenyl)-2-isopropylbutyramide CC(C)CC1=CC=C(C=C1)C(CCN(C)C)(C(C)C)C(=O)N 3.900 26899 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(26899);DSSTox:(DTXSID80933221) 137506062338 305.260 402 6.702 731126298809693657 731117688188708838 3487 +1 1 0.038 0.038 -841.442 1.000 0.990 52.711 C30H36N2O11 [M + H]+ C30H37N2O11+ LDYSRGYRGVPFMK InChI=1S/C30H37N2O11/c1-16-10-22(35)19-11-17-12-25(29(2,3)42-26(17)18(6-9-33)27(19)41-16)43-40-14-24(37)30(39,28(38)23(36)13-34)15-32-8-5-20-21(32)4-7-31-20/h4-5,7-8,10-11,23-25,28,33-34,36-39H,6,9,12-15H2,1-3H3/q+1 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(C[N+]4=CC=C5C4=CC=N5)(C(C(CO)O)O)O)O)CCO 0.720 SUPERNATURAL:(SN0202860) 1048576 601.241 402 6.703 731125583773129932 731117688230651882 3488 +1 1 0.103 0.103 -100.511 1.000 0.946 198.693 C22H36O11 [M + H]+ C22H37O11+ XRWDATSBHNHGKZ InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.100 162905391;162905392;11213690;72753512 COCONUT:(CNP0173738);TeroMol:(TKC020992 TKC130331);SUPERNATURAL:(SN0438413);PUBCHEM:(162905391 162905392 11213690 72753512);LOTUS:(Q105340840) 279969794 477.234 402 6.707 731125561321020438 731117688268400622 3489 +1 1 0.219 0.219 -111.390 1.000 0.498 216.096 C22H36O11 [M + H3N + H]+ C22H40NO11+ RZHZQCHPJQPTGH InChI=1S/C22H36O11/c1-10(2)12-5-3-11(4-6-12)8-30-21-20(29)18(27)16(25)14(33-21)9-31-22-19(28)17(26)15(24)13(7-23)32-22/h3,12-29H,1,4-9H2,2H3 (4beta-Isopropenyl-1-cyclohexenyl)methyl 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.600 101222780;102508932;102244317 TeroMol:(TKC084181);PUBCHEM:(101222780 102508932 102244317) 8388610 494.260 402 6.707 731125569516690510 731117688306149362 3490 +1 1 0.133 0.133 -166.494 1.000 0.999 64.755 C22H36O11 [M + Na]+ C22H36NaO11+ NWAXPQHXHRBGFT InChI=1S/C22H36O11/c1-4-11(2)6-5-7-12(3)10-30-21-19(29)17(27)20(14(9-24)32-21)33-22-18(28)16(26)15(25)13(8-23)31-22/h4,7,13-29H,1-2,5-6,8-10H2,3H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyl-6-methylideneocta-2,7-dienoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CCCC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O -0.700 91595162;60138466 PUBCHEM:(91595162 60138466) 2 499.215 402 6.707 731125570020007005 731117688343898102 3491 +1 1 0.149 0.149 -102.692 1.000 1.000 248.913 C12H12O4 [M + H]+ C12H13O4+ MXDVZUFGJLQGNX InChI=1S/C12H12O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h6-8H,1-3H3 3-(3,4,5-Trimethoxyphenyl)prop-2-ynal COC1=CC(=CC(=C1OC)OC)C#CC=O 1.927 22609476 PUBCHEM:(22609476);DSSTox:(DTXSID60626902) 137438953474 221.081 403 6.712 731125583827655895 731117688503281666 3495 +1 1 0.635 0.635 -170.816 1.000 0.999 66.616 C37H38N2O10 [M + H]+ C37H39N2O10+ CAGNDBSGFYOPBD InChI=1S/C37H38N2O10/c1-47-28-19-23(17-27(42)33(28)43)30-31-22(18-29(48-2)34(44)35(31)49-3)16-26(36(45)38-14-12-20-4-8-24(40)9-5-20)32(30)37(46)39-15-13-21-6-10-25(41)11-7-21/h4-11,16-19,30,32,40-44H,12-15H2,1-3H3,(H,38,45)(H,39,46) 1-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-N2,N3-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide COC1=CC(=CC(=C1O)O)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O 4.500 134848904;162994143;162994144 COCONUT:(CNP0267307);SUPERNATURAL:(SN0040273);PUBCHEM:(134848904 162994143 162994144) 3145730 671.261 403 6.714 731125667407552090 731117688541030406 3496 +1 1 0.317 0.317 -98.047 1.000 0.440 140.298 C21H30O8 [M + H3N + H]+ C21H34NO8+ AQMULKSDWHHKEE InChI=1S/C21H30O8/c1-10-4-6-14(28-21-19(25)18(24)17(23)16(9-22)29-21)11(2)5-7-15-13(8-10)12(3)20(26)27-15/h4-5,13-19,21-25H,3,6-9H2,1-2H3 5,9-dimethyl-3-methylidene-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one CC1=CCC(C(=CCC2C(C1)C(=C)C(=O)O2)C)OC3C(C(C(C(O3)CO)O)O)O 0.300 163047134;163047135 COCONUT:(CNP0329589);SUPERNATURAL:(SN0012641);PUBCHEM:(163047134 163047135) 3145730 428.229 403 6.714 731125590614039829 731117688582973450 3497 +1 3 0.053 0.098 -141.385 0.011 0.006 31.396 C23H28O8 [M + H]+ C23H29O8+ WMWXZVURSFZDTD InChI=1S/C23H28O8/c1-25-17-7-12(6-16(24)22(17)28-4)20-14-10-31-21(15(14)11-30-20)13-8-18(26-2)23(29-5)19(9-13)27-3/h6-9,14-15,20-21,24H,10-11H2,1-5H3 2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenol COC1=CC(=CC(=C1OC)O)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.600 102034301;162912276 COCONUT:(CNP0181235);SUPERNATURAL:(SN0414545);PUBCHEM:(102034301 162912276);LOTUS:(Q105308890) 271581186 433.184 403 6.715 731125577641057442 731117688620722190 3498 +1 1 0.056 0.056 -584.629 1.000 1.000 62.380 C22H28N4O9 [M + K]+ C22H28KN4O9+ MUYOCJNYLOJXQK InChI=1S/C22H28N4O9/c1-9(13-4-3-12(28)8-24-13)10(2)15(23)20(32)25-16(22(33)34)19-17(30)18(31)21(35-19)26-6-5-11(27)7-14(26)29/h3-6,8-10,15-19,21,28,30-31H,7,23H2,1-2H3,(H,25,32)(H,33,34) 2-[[2-amino-4-(5-hydroxy-2-pyridinyl)-3-methyl-1-oxopentyl]amino]-2-[(2R,3R,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-2-oxolanyl]acetic acid CC(C1=NC=C(C=C1)O)C(C)C(C(=O)NC(C2C(C(C(O2)N3C=CC(=O)CC3=O)O)O)C(=O)O)N -3.800 24151277;4492 CHEBI:(93896);PUBCHEM:(24151277 4492) 34 531.151 403 6.715 731125662768651816 731117688738162714 3501 +1 1 0.248 0.248 -106.140 1.000 0.442 175.547 C22H36O11 [M - H2O + H]+ C22H35O10+ RZHZQCHPJQPTGH InChI=1S/C22H36O11/c1-10(2)12-5-3-11(4-6-12)8-30-21-20(29)18(27)16(25)14(33-21)9-31-22-19(28)17(26)15(24)13(7-23)32-22/h3,12-29H,1,4-9H2,2H3 (4beta-Isopropenyl-1-cyclohexenyl)methyl 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O -1.600 101222780;102508932;102244317 TeroMol:(TKC084181);PUBCHEM:(101222780 102508932 102244317) 8388610 459.223 403 6.715 731126302429378064 731117688658470930 3499 +1 1 0.392 0.392 -373.760 0.973 0.836 31.311 C23H37NO8 [M + H]+ C23H38NO8+ SRQJIEARDGHGOI InChI=1S/C23H37NO8/c1-7-20(4)12-14(27)23(30)21(5)13(26)8-9-19(2,3)16(21)15(17(28)22(23,6)32-20)31-18(29)24-10-11-25/h7,13,15-17,25-26,28,30H,1,8-12H2,2-6H3,(H,24,29) (13R)-1alpha,7beta,9alpha-Trihydroxy-6beta-[(2-hydroxyethylamino)carbonyloxy]-8alpha,13-epoxylabd-14-en-11-one CC1(CCC(C2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)O)OC(=O)NCCO)C)O)C 0.100 14563677 TeroMol:(TKC072774);PUBCHEM:(14563677);PUBMED:(null) 8388674 456.260 403 6.715 731125665897602639 731117688775911454 3502 +1 1 0.578 0.578 -82.616 1.000 1.000 305.816 C15H20O3 [M + H]+ C15H21O3+ PZQLQSNITGNRMK InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3 2Alpha-Hydroxy-Eudesm-3,11(13)-Dien-12,8Beta-Olide CC1=C(CCC2(C1CC3C(C2)OC(=O)C3=C)C)O 2.300 163105616;163105617 COCONUT:(CNP0425692);SUPERNATURAL:(SN0299449);PUBCHEM:(163105616 163105617);LOTUS:(Q105217089);KNAPSACK:(PZQLQSNITGNRMK-UHFFFAOYSA-N) 271581202 249.149 403 6.715 731125978067069422 731117688817854498 3503 +1 1 0.574 0.574 -260.387 1.000 1.000 98.762 C21H39NO10 [M + H]+ C21H40NO10+ XGQRENJZFHUKLM InChI=1S/C21H39NO10/c1-3-4-5-6-27-7-8-28-9-10-29-11-12-30-13-14-31-21-18(22-16(2)24)20(26)19(25)17(15-23)32-21/h3,17-21,23,25-26H,1,4-15H2,2H3,(H,22,24) 1-O-[2-[2-[2-[2-(4-Pentenyloxy)ethoxy]ethoxy]ethoxy]ethyl]-N-acetyl-beta-D-glucosamine CC(=O)NC1C(C(C(OC1OCCOCCOCCOCCOCCCC=C)CO)O)O -1.200 101583214 PUBCHEM:(101583214) 2 466.265 403 6.717 731125673115999888 731117688855603238 3504 +1 1 0.338 0.338 -160.732 1.000 0.665 95.870 C24H43NO11 [M + H]+ C24H44NO11+ WUCAEVJQQOOJOU InChI=1S/C24H43NO11/c1-2-3-4-5-6-7-10-33-23-16(25-22(32)13-8-9-13)21(18(29)15(12-27)34-23)36-24-20(31)19(30)17(28)14(11-26)35-24/h13-21,23-24,26-31H,2-12H2,1H3,(H,25,32) Octyl 2-(cyclopropylcarbonylamino)-3-O-(beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside CCCCCCCCOC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)NC(=O)C3CC3 0.200 16087379 PUBCHEM:(16087379) 2 522.291 403 6.718 731125583953485025 731117688897546282 3505 +1 1 0.451 0.451 -208.072 1.000 1.000 64.104 C18H23NO7 [M + Na]+ C18H23NNaO7+ ABIWTYMBEXMLCD InChI=1S/C18H23NO7/c1-5-25-17(21)16(18(22)26-6-2)19-15(20)10-8-12-7-9-13(23-3)14(11-12)24-4/h7-11,16H,5-6H2,1-4H3,(H,19,20) diethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanedioate CCOC(=O)C(C(=O)OCC)NC(=O)C=CC1=CC(=C(C=C1)OC)OC 2.300 33239981 PUBCHEM:(33239981) 2 388.137 403 6.722 731125585052392691 731117688935295022 3506 +1 1 0.060 0.060 -323.787 1.000 1.000 92.066 C16H21NO5 [M + H]+ C16H22NO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 308.150 403 6.723 731125586293906697 731117688973043762 3507 +1 1 0.009 0.009 -609.778 0.964 0.944 133.083 C38H42N2O7 [M + Na]+ C38H42N2NaO7+ SANOHJQNXLIUIJ InChI=1S/C38H42N2O7/c1-39-16-14-25-20-31(42-2)35(44-4)37-33(25)29(39)18-23-6-10-28(11-7-23)47-38-34-26(21-32(43-3)36(38)45-5)15-17-40(22-41)30(34)19-24-8-12-27(46-37)13-9-24/h6-13,20-21,29-30,41H,14-19,22H2,1-5H3 {4,5,19,20-tetramethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3(36),4,6,13,15,18(33),19,21,28,31,34-dodecaen-10-yl}methanol CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)CO)OC)OC 6.100 162962257;162962258 COCONUT:(CNP0233433);SUPERNATURAL:(SN0340224);PUBCHEM:(162962257 162962258) 3145730 661.288 403 6.723 731125648835173861 731117689014986806 3508 +1 1 0.754 0.754 -235.406 0.998 0.987 58.311 C18H23NO7 [M + H]+ C18H24NO7+ XWKJLQQYRAIZND InChI=1S/C18H23NO7/c1-3-25-17(22)5-4-10-19-16(21)12-26-18(23)9-7-13-6-8-14(20)15(11-13)24-2/h6-9,11,20H,3-5,10,12H2,1-2H3,(H,19,21) Ethyl 4-[[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate CCOC(=O)CCCNC(=O)COC(=O)C=CC1=CC(=C(C=C1)O)OC 1.700 4584343;6156555 PUBCHEM:(4584343 6156555) 2 366.155 404 6.725 731125586197437694 731117689052735546 3509 +1 1 0.804 0.804 -182.413 1.000 0.333 195.310 C23H26O6 [M + H]+ C23H27O6+ HFLFNYJKNWLJME InChI=1S/C23H26O6/c1-24-19-9-15(10-20(25-2)23(19)26-3)22-17-12-28-21(16(17)11-29-22)14-5-4-13-6-7-27-18(13)8-14/h4-5,8-10,16-17,21-22H,6-7,11-12H2,1-3H3 6-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,3-dihydro-1-benzofuran COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(CCO5)C=C4 3.000 145186880 PUBCHEM:(145186880) 2 399.181 404 6.728 731125610755087690 731117689090484286 3510 +1 1 0.007 0.020 -619.296 1.000 1.000 125.726 C25H37NO8 [M + H]+ C25H38NO8+ MXTRNUZJGMQISX InChI=1S/C25H37NO8/c1-5-26-10-13-6-7-16(30-3)24-17(13)20(34-12(2)27)25(21(24)26)23(32-11-33-25)9-15(28)14-8-22(24,29)19(23)18(14)31-4/h13-21,28-29H,5-11H2,1-4H3 14-ethyl-2,6-dihydroxy-4,19-dimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-21-yl acetate CCN1CC2CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)O)OCO5)OC(=O)C)OC -0.400 74429962;102032667;25209783 COCONUT:(CNP0203257);TeroMol:(TKC175469);SUPERNATURAL:(SN0238240);PUBCHEM:(74429962 102032667 25209783);LOTUS:(Q105174613) 279969794 480.260 404 6.728 731125630858386850 731117689165981766 3512 +1 1 0.341 0.341 -360.336 1.000 1.000 100.262 C29H31NO7 [M + H]+ C29H32NO7+ PYOFNGXHJPGGIN InChI=1S/C29H31NO7/c1-6-36-25-15-20-16-27(31)30(21-11-8-18(9-12-21)29(32)35-5)28(22(20)17-26(25)37-7-2)19-10-13-23(33-3)24(14-19)34-4/h8-15,17,28H,6-7,16H2,1-5H3 methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)OC)C4=CC(=C(C=C4)OC)OC)OCC 4.600 1753063;1753064;3710965 COCONUT:(CNP0377305);SUPERNATURAL:(SN0298611);PUBCHEM:(1753063 1753064 3710965) 3145730 506.218 404 6.728 731126794454797156 731117689207924810 3513 +1 1 0.558 0.866 -92.197 1.000 1.000 173.044 C23H30O8 [M - H2O + H]+ C23H29O7+ HIVHBYHHZGTBDZ InChI=1S/C23H30O8/c1-26-17-7-6-13(8-18(17)27-2)21(25)16-12-31-22(15(16)11-24)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,21-22,24-25H,11-12H2,1-5H3 (3,4-dimethoxyphenyl)[4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC)O)OC 1.900 74411200;25233910;132492669 COCONUT:(CNP0172668);SUPERNATURAL:(SN0126847);PUBCHEM:(74411200 25233910 132492669);LOTUS:(Q110191909) 271581186 417.191 404 6.729 731125683127803602 731117689245673550 3514 +1 1 0.614 0.836 -76.059 1.000 0.500 168.772 C23H30O8 [M + H3N + H]+ C23H34NO8+ HIVHBYHHZGTBDZ InChI=1S/C23H30O8/c1-26-17-7-6-13(8-18(17)27-2)21(25)16-12-31-22(15(16)11-24)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,21-22,24-25H,11-12H2,1-5H3 (3,4-dimethoxyphenyl)[4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC)O)OC 1.900 74411200;25233910;132492669 COCONUT:(CNP0172668);SUPERNATURAL:(SN0126847);PUBCHEM:(74411200 25233910 132492669);LOTUS:(Q110191909) 271581186 452.228 404 6.729 731125733929214039 731117689287616594 3515 +1 1 0.027 0.027 -387.542 1.000 1.000 79.432 C29H34N2O10 [M + H]+ C29H35N2O10+ NLFAPZSBRVCHGP InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33) Tetraethyl 2,2'-(methylenebis(4,1-phenyleneiminocarbonyl))bismalonate CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC 5.100 93932 NORMAN:(NS00052919);PUBCHEM:(93932) 262146 571.230 404 6.732 731125719609860081 731117689329559638 3516 +1 1 0.196 0.196 -192.690 1.000 1.000 169.613 C15H19NO4 [M + H]+ C15H20NO4+ GROWANOZUCHFOI InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17) 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2 2.700 85158775;10492770 COCONUT:(CNP0288099);SUPERNATURAL:(SN0113511);PUBCHEM:(85158775 10492770) 3145730 278.139 404 6.733 731125607995235647 731117689371502682 3517 +1 1 0.180 0.180 -110.478 1.000 0.993 108.132 C12H18O9 [M + H]+ C12H19O9+ SRMPUFUIXKOQNR InChI=1S/C12H18O9/c13-5-7(15)11(19-3-1-17-9(3)5)21-12-8(16)6(14)10-4(20-12)2-18-10/h3-16H,1-2H2 Daggp C1C2C(O1)C(C(C(O2)OC3C(C(C4C(O3)CO4)O)O)O)O -3.300 53461969;125473 MESH:(125473);PUBCHEM:(53461969 125473);DSSTox:(DTXSID10927219);PUBMED:(null) 137438953542 307.103 404 6.737 731125615251381615 731117689451194466 3519 +1 1 0.016 0.016 -677.799 0.996 0.499 103.976 C24H31N5O8 [M + H]+ C24H32N5O8+ JHPZWXVBIKIHFY InChI=1S/C24H31N5O8/c1-27-8-2-3-16(27)22(33)26-15-10-18(24(36)37)29(12-15)20(31)7-6-19(30)28-11-14(9-17(28)23(34)35)25-21(32)13-4-5-13/h2-3,8,13-15,17-18H,4-7,9-12H2,1H3,(H,25,32)(H,26,33)(H,34,35)(H,36,37) 1-[4-[2-Carboxy-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid CN1C=CC=C1C(=O)NC2CC(N(C2)C(=O)CCC(=O)N3CC(CC3C(=O)O)NC(=O)C4CC4)C(=O)O -1.400 3800416;11882148;11882149 SUPERNATURAL:(SN0165746);PUBCHEM:(3800416 11882148 11882149) 1048578 518.224 404 6.737 731125996186462853 731117689413445726 3518 +1 1 0.183 0.183 -237.874 0.999 0.643 42.405 C23H32O12 [M + Na]+ C23H32NaO12+ XIABRKKYHAENBY InChI=1S/C23H32O12/c1-13(24)30-12-17-19(31-14(2)25)20(32-15(3)26)21(33-16(4)27)22(34-17)29-11-9-8-10-18(28)35-23(5,6)7/h8-11,17,19-22H,12H2,1-7H3 tert-butyl (2E,4E)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypenta-2,4-dienoate CC(=O)OCC1C(C(C(C(O1)OC=CC=CC(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C 1.282 10673003 PUBCHEM:(10673003) 2 523.179 404 6.737 731125612160179556 731117689488943206 3520 +1 2 0.063 0.063 -241.907 0.034 0.109 30.494 C11H18N4O3 [M + Na]+ C11H18N4NaO3+ SWIHMYMURMXGDI InChI=1S/C11H18N4O3/c1-4-5-6-12-10(17)13-8-7-9(16)15(3)11(18)14(8)2/h7H,4-6H2,1-3H3,(H2,12,13,17) Urea, 1-butyl-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-4-pyrimidinyl)- CCCCNC(=O)NC1=CC(=O)N(C(=O)N1C)C -0.100 208118 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(208118);DSSTox:(DTXSID10185539) 137506062338 277.127 404 6.740 731125615788252539 731117689526691946 3521 +1 1 0.351 0.351 -159.152 1.000 1.000 53.793 C19H30O10 [M + Na]+ C19H30NaO10+ WJCBCORBKKAWBG InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21) 3-oxo-3-[(3,4,5-trihydroxy-6-{[6-hydroxy-6-methyl-3-(propan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-2-yl)methoxy]propanoic acid CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O -1.000 163040300;163040301 COCONUT:(CNP0321041);TeroMol:(TKC021239);SUPERNATURAL:(SN0411659);PUBCHEM:(163040300 163040301);LOTUS:(Q105306675) 279969794 441.174 404 6.740 731125651091709424 731117689568634990 3522 +1 1 0.296 0.296 -166.521 1.000 1.000 86.764 C15H17NO4 [M + H]+ C15H18NO4+ KUNQGXZFYUTSOO InChI=1S/C15H17NO4/c1-16(13(11-19-2)15(18)20-3)14(17)10-9-12-7-5-4-6-8-12/h4-11H,1-3H3 Methyl 3-methoxy-2-[methyl(3-phenylprop-2-enoyl)amino]prop-2-enoate CN(C(=O)C=CC1=CC=CC=C1)C(=COC)C(=O)OC 2.000 54014309 PUBCHEM:(54014309) 2 276.124 404 6.740 731125997830630062 731117689606383730 3523 +1 1 0.557 0.557 -251.101 1.000 1.000 60.307 C20H23NO6 [M + H]+ C20H24NO6+ BDRTZXBHPMDADX InChI=1S/C20H23NO6/c1-25-16-10-13(4-6-15(16)22)5-7-19(23)21-9-8-14-11-17(26-2)20(24)18(12-14)27-3/h4-7,10-12,22,24H,8-9H2,1-3H3,(H,21,23) N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide COC1=CC(=CC(=C1O)OC)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC 2.848 73155225;11964492 COCONUT:(CNP0227058);SUPERNATURAL:(SN0022735);PUBCHEM:(73155225 11964492);LOTUS:(Q104924638 Q104924637);PUBMED:(null) 271581250 374.161 405 6.745 731125670247095920 731117689648326774 3524 +1 1 0.220 0.220 -142.252 1.000 0.981 129.358 C19H30O10 [M + H]+ C19H31O10+ SBEAYYBOUQWTHI InChI=1S/C19H30O10/c20-11-6-27-18(16(24)13(11)21)28-7-12-14(22)15(23)17(25)19(29-12)26-5-9-2-1-8-3-10(9)4-8/h5,8,10-25H,1-4,6-7H2 2-({bicyclo[3.1.1]heptan-2-ylidene}methoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol C1CC(=COC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)C4CC1C4 -2.200 162840645;162840646 COCONUT:(CNP0101278);SUPERNATURAL:(SN0340727);PUBCHEM:(162840645 162840646) 3145730 419.192 405 6.750 731125619445685637 731117689686075514 3525 +1 1 0.033 0.033 -246.615 1.000 0.666 40.148 C21H33NO10 [M + H]+ C21H34NO10+ IUJWYZAQTWUKJU InChI=1S/C21H33NO10/c1-20(2)29-14-12(10-7-25-18(27-10)16(14)31-20)23-5-9(22)6-24-13-11-8-26-19(28-11)17-15(13)30-21(3,4)32-17/h9-19H,5-8,22H2,1-4H3 1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-amine CC1(OC2C(O1)C3OCC(C2OCC(COC4C5COC(O5)C6C4OC(O6)(C)C)N)O3)C -1.200 124225489;124225490;126969003;73090209;11102590;45038359;98454342;98454344;98454345;98454346;11762275 PUBCHEM:(124225489 124225490 126969003 73090209 11102590 45038359 98454342 98454344 98454345 98454346 11762275);DSSTox:(DTXSID40661811) 137438953474 460.219 405 6.751 731125673229246108 731117689723824254 3526 +1 1 0.674 0.674 -182.442 0.996 0.993 60.467 C38H40O18 [M + H]+ C38H41O18+ WZAXZHIVHPRTIU InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3 Spinosin B COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O)O 0.700 21550822;21597353;134692428;162984753;162984754;162984755;162984756;73157747;131752193;131859270;11972349 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037464 HMDB0247115);BloodExposome:(21597353);LIPIDMAPS:(LMPK12110993);SUPERNATURAL:(SN0423861);FooDB:(FDB016529);PUBCHEM:(21550822 21597353 134692428 162984753 162984754 162984755 162984756 73157747 131752193 131859270 11972349);COCONUT:(CNP0257222);CHEBI:(184533);KEGG:(C17836);DSSTox:(DTXSID701315394);LOTUS:(Q104399565 Q105322926);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WZAXZHIVHPRTIU-UHFFFAOYSA-N) 140449415546 785.230 406 6.759 731125635665059268 731117689765767298 3527 +1 1 0.183 0.183 -184.889 1.000 1.000 65.730 C16H19NO4 [M + H]+ C16H20NO4+ JFQIRPPMTWPZLI InChI=1S/C16H19NO4/c1-11-8-17(9-12(2)21-11)16(18)6-4-13-3-5-14-15(7-13)20-10-19-14/h3-7,11-12H,8-10H2,1-2H3 (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one CC1CN(CC(O1)C)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.283 7111679;5731099;742798;92915311;92915312;1344569;2904383 SUPERNATURAL:(SN0164172);PUBCHEM:(7111679 5731099 742798 92915311 92915312 1344569 2904383);PUBMED:(null) 1048642 290.139 406 6.759 731125658242997777 731117689807710342 3528 +1 1 0.244 0.244 -138.006 1.000 0.494 167.677 C20H29NO11 [M + H]+ C20H30NO11+ PQTQIHNFBWTMFW InChI=1S/C20H29NO11/c1-9(24)21-13-18(32-20-17(28)16(27)14(25)11(7-22)31-20)15(26)12(8-23)30-19(13)29-10-5-3-2-4-6-10/h2-6,11-20,22-23,25-28H,7-8H2,1H3,(H,21,24) Padgg CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)CO)O)OC3C(C(C(C(O3)CO)O)O)O -1.800 14076982;189808;68980295 MESH:(189808);PUBCHEM:(14076982 189808 68980295);DSSTox:(DTXSID70995691);PUBMED:(null) 137438953542 460.182 406 6.761 731125628979338640 731117689849653386 3529 +1 1 0.086 0.208 -234.198 1.000 0.999 75.768 C20H26O11 [M + Na]+ C20H26NaO11+ YQTJLRMOJUIXGL InChI=1S/C20H26O11/c21-6-5-12(8-22)9-30-20-19(28)18(27)17(26)15(31-20)10-29-16(25)4-2-11-1-3-13(23)14(24)7-11/h1-5,7,15,17-24,26-28H,6,8-10H2 Hymenoside P C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OCC(=CCO)CO)O)O)O)O)O -1.700 163072615;163072616;85363362;11004724 COCONUT:(CNP0368685);TeroMol:(TKC018664);SUPERNATURAL:(SN0457777);PUBCHEM:(163072615 163072616 85363362 11004724);LOTUS:(Q105352572);KNAPSACK:(YQTJLRMOJUIXGL-UHFFFAOYSA-N) 279969810 465.137 406 6.764 731125653578931707 731117689925150862 3530 +1 2 0.162 0.162 -705.642 0.018 0.063 23.961 C31H46N6O10 [M + K]+ C31H46KN6O10+ KUPRIVWXWREGNF InChI=1S/C31H46N6O10/c1-17(2)25(40)24(35-23(39)16-47-4)31(46)37-22(11-8-13-32-37)28(43)34-21(15-19-9-6-5-7-10-19)26(41)27(42)29(44)33-20-12-14-36(18(3)38)30(20)45/h5-7,9-10,17,20-22,24-27,32,40-42H,8,11-16H2,1-4H3,(H,33,44)(H,34,43)(H,35,39) Actinoramide B CC(C)C(C(C(=O)N1C(CCCN1)C(=O)NC(CC2=CC=CC=C2)C(C(C(=O)NC3CCN(C3=O)C(=O)C)O)O)NC(=O)COC)O -0.500 162973813;162973814 COCONUT:(CNP0245462);SUPERNATURAL:(SN0195855);PUBCHEM:(162973813 162973814) 3145730 701.292 406 6.772 731125633081367983 731117689975482514 3532 +1 1 0.555 0.834 -39.950 1.000 1.000 69.650 C28H30O16 [M + H]+ C28H31O16+ KQDDLARLWRUMRR InChI=1S/C28H30O16/c1-28(39,8-18(32)33)9-19(34)41-10-17-21(35)23(37)24(38)27(43-17)44-26-22(36)20-14(31)6-12(29)7-16(20)42-25(26)11-3-4-13(30)15(5-11)40-2/h3-7,17,21,23-24,27,29-31,35,37-39H,8-10H2,1-2H3,(H,32,33) torminaloside CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O)O -0.300 75130871;163143370;163143371;163143372;45783013 COCONUT:(CNP0453713);SUPERNATURAL:(SN0192374);PUBCHEM:(75130871 163143370 163143371 163143372 45783013) 3145730 623.162 407 6.776 731125658406575644 731117690013231254 3533 +1 1 0.701 0.820 -129.355 1.000 1.000 78.648 C19H21NO5 [M + H]+ C19H22NO5+ GRXBVKANHNUZNL InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23) 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC)O 2.861 5322166;5352115;134313 COCONUT:(CNP0198232);CHEBI:(67408);SUPERNATURAL:(SN0113727);MESH:(5352115);PUBCHEM:(5322166 5352115 134313);DSSTox:(DTXSID201304540);LOTUS:(Q105016799 Q105016802 Q27135870);PUBMED:(null);KNAPSACK:(GRXBVKANHNUZNL-UHFFFAOYSA-N) 137710534774 344.150 407 6.778 731125634029280697 731117690059368602 3534 +1 1 0.839 0.943 -35.236 1.000 1.000 105.998 C31H28O13 [M + H]+ C31H29O13+ BWMUGBQOGNGHRB InChI=1S/C31H28O13/c1-41-21-10-14(2-8-17(21)34)3-9-24(37)44-31-29(40)27(38)23(13-32)43-30(31)26-19(36)12-22-25(28(26)39)18(35)11-20(42-22)15-4-6-16(33)7-5-15/h2-12,23,27,29-34,36,38-40H,13H2,1H3 Vitexin 2''-O-(E)-Ferulate COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O 2.500 163103600;102147858;74977444;44257684 COCONUT:(CNP0423958);CHEBI:(169427);LIPIDMAPS:(LMPK12110228);SUPERNATURAL:(SN0037395);PUBCHEM:(163103600 102147858 74977444 44257684);KNAPSACK:(BWMUGBQOGNGHRB-UHFFFAOYSA-N) 2150629426 609.162 407 6.778 731126545468326237 731117690105505950 3535 +1 1 0.019 0.019 -276.124 1.000 0.980 13.977 C19H21NO5 [M + Na]+ C19H21NNaO5+ SSOQYRTVEFFMIO InChI=1S/C19H21NO5/c1-12(2)25-16-6-4-13(10-17(16)22-3)19(21)20-14-5-7-15-18(11-14)24-9-8-23-15/h4-7,10-12H,8-9H2,1-3H3,(H,20,21) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-propan-2-yloxybenzamide CC(C)OC1=C(C=C(C=C1)C(=O)NC2=CC3=C(C=C2)OCCO3)OC 3.200 2980923 CHEBI:(123228);PUBCHEM:(2980923);PUBMED:(null) 98 366.132 407 6.778 731125671018847867 731117690143254690 3536 +1 1 0.008 0.008 -280.269 1.000 0.997 105.034 C22H33NO12 [M + H]+ C22H34NO12+ RRPJLGUUIVNION InChI=1S/C22H33NO12/c1-7-29-20-10-18(23-35-20)17(8-9-30-12(2)24)21(33-15(5)27)22(34-16(6)28)19(32-14(4)26)11-31-13(3)25/h17,19-22H,7-11H2,1-6H3 (3R,4R,5S,6R)-3-[(5R)-5-Ethoxy-2-isoxazolin-3-yl]-1,4,5,6,7-pentaacetoxyheptane CCOC1CC(=NO1)C(CCOC(=O)C)C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0.500 101692239 PUBCHEM:(101692239) 2 504.208 407 6.780 731125688051916553 731117690218752170 3538 +1 1 0.879 0.883 -68.672 1.000 1.000 68.396 C13H15NO2 [M + H]+ C13H16NO2+ AXICCPYRMWRPMS InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2 (Z)-1-Morpholino-3-phenyl-2-propene-1-one C1COCCN1C(=O)C=CC2=CC=CC=C2 1.553 691098;1712085;27964 NORMAN:(NS00052709);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(691098 1712085 27964);DSSTox:(DTXSID701271475);PUBMED:(null) 137506324546 218.118 407 6.781 731125672017092230 731117690256500910 3539 +1 1 0.079 0.079 -274.003 1.000 0.063 161.558 C20H33NO11 [M + H]+ C20H34NO11+ GADCWSZSMWEGDO InChI=1S/C20H33NO11/c1-8(23)21-11-13(25)12(24)9(6-22)27-17(11)26-7-10-14-15(30-19(2,3)29-14)16-18(28-10)32-20(4,5)31-16/h9-18,22,24-25H,6-7H2,1-5H3,(H,21,23) N-[4,5-dihydroxy-6-(hydroxymethyl)-2-({4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-8-yl}methoxy)oxan-3-yl]acetamide CC(=O)NC1C(C(C(OC1OCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)CO)O)O -1.600 16397571;3669399 COCONUT:(CNP0369957);SUPERNATURAL:(SN0100219);PUBCHEM:(16397571 3669399) 3145730 464.213 407 6.781 731128264071820446 731117690294249650 3540 +1 1 0.535 0.535 -153.871 1.000 1.000 74.496 C14H17NO5 [M + H]+ C14H18NO5+ AHFDDKIQWKKTLO InChI=1S/C14H17NO5/c16-10-4-5-11(12(17)8-10)14(19)20-9-13(18)15-6-2-1-3-7-15/h4-5,8,16-17H,1-3,6-7,9H2 (2-Oxo-2-piperidin-1-ylethyl) 2,4-dihydroxybenzoate C1CCN(CC1)C(=O)COC(=O)C2=C(C=C(C=C2)O)O 1.480 2537018 PUBCHEM:(2537018) 2 280.119 407 6.781 731125721308553222 731117690331998390 3541 +1 1 0.117 0.117 -558.727 0.924 0.894 61.463 C31H37NO13 [M + H]+ C31H38NO13+ HPFISOVAQRXTOQ InChI=1S/C31H37NO13/c1-15(2)10-24(34)31(41)26(36)23(14-43-29(40)20(12-32-3)28(38)39)45-30(27(31)37)44-18-8-9-19-22(11-18)42-13-21(25(19)35)16-4-6-17(33)7-5-16/h4-9,11,13,15,20,23-24,26-27,30,32-34,36-37,41H,10,12,14H2,1-3H3,(H,38,39) 2-[(methylazaniumyl)methyl]-3-oxo-3-{[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoate CC(C)CC(C1(C(C(OC(C1O)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)COC(=O)C(CNC)C(=O)O)O)O)O -0.900 162807414;162807415;162807416 COCONUT:(CNP0046095);SUPERNATURAL:(SN0131741);PUBCHEM:(162807414 162807415 162807416) 3145730 632.235 407 6.783 731125734126346345 731117690369747130 3542 +1 1 0.105 0.105 -209.959 0.975 0.960 53.311 C16H11NO4 [M + H]+ C16H12NO4+ BNTZGUBSNBFJJA InChI=1S/C16H11NO4/c1-20-12-7-11-8(5-6-21-11)15-13(12)16(19)9-3-2-4-10(18)14(9)17-15/h2-7,18H,1H3,(H,17,19) Buxifoliadine-F COC1=C2C(=C3C=COC3=C1)NC4=C(C2=O)C=CC=C4O 3.000 10564756 COCONUT:(CNP0299370);SUPERNATURAL:(SN0030595);PUBCHEM:(10564756);LOTUS:(Q104939022);KNAPSACK:(BNTZGUBSNBFJJA-UHFFFAOYSA-N) 271581202 282.077 407 6.784 731125663183887934 731117690407495870 3543 +1 1 0.083 0.083 -281.234 1.000 0.995 134.055 C22H39NO11 [M + H]+ C22H40NO11+ BUGZMDLMIRKFTB InChI=1S/C22H39NO11/c1-10(2)6-7-29-18-17(32-21-19(18)33-22(4,5)34-21)12(26)9-30-20-14(23-11(3)25)16(28)15(27)13(8-24)31-20/h10,12-21,24,26-28H,6-9H2,1-5H3,(H,23,25) N-(2-{2-[2,2-dimethyl-6-(3-methylbutoxy)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid CC(C)CCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C -0.900 95370590;95370591;16397385;3734244 COCONUT:(CNP0336194);SUPERNATURAL:(SN0035644);PUBCHEM:(95370590 95370591 16397385 3734244) 3145730 494.260 407 6.792 731125691117952810 731117690445244610 3544 +1 1 0.281 0.281 -254.062 1.000 0.970 56.072 C15H17NO4S [M + H]+ C15H18NO4S+ JHJANECTTGXRKJ InChI=1S/C15H17NO4S/c1-19-14-4-2-13-11-15(5-3-12(13)10-14)21(17,18)16-6-8-20-9-7-16/h2-5,10-11H,6-9H2,1H3 4-[(6-Methoxy-2-naphthalenyl)sulfonyl]morpholine COC1=CC2=C(C=C1)C=C(C=C2)S(=O)(=O)N3CCOCC3 1.900 775826 CHEBI:(107692);PUBCHEM:(775826);PUBMED 98 308.096 408 6.793 731125736575819914 731117690482993350 3545 +1 1 0.086 0.132 -358.822 0.999 0.997 95.634 C15H25N5O4 [M + Na]+ C15H25N5NaO4+ VYUXYMRNGALHEA InChI=1S/C15H25N5O4/c1-8(2)4-12(14(22)19-9(3)15(23)24)20-13(21)11(16)5-10-6-17-7-18-10/h6-9,11-12H,4-5,16H2,1-3H3,(H,17,18)(H,19,22)(H,20,21)(H,23,24) 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CC1=CN=CN1)N -2.400 145455885;18221411 CHEBI:(164589);PUBCHEM:(145455885 18221411) 34 362.179 408 6.794 731125677809426102 731117690520742090 3546 +1 3 0.628 0.628 -233.495 0.116 0.138 138.388 C35H52N6O8 [M + K]+ C35H52KN6O8+ WRGGSEFNLLPPLT InChI=1S/C35H52N6O8/c1-8-20(5)30(37-22(7)43)35(49)41-31(21(6)9-2)34(48)39-27(16-23-17-36-25-13-11-10-12-24(23)25)33(47)38-26(14-15-29(44)45)32(46)40-28(18-42)19(3)4/h10-13,17-21,26-28,30-31,36H,8-9,14-16H2,1-7H3,(H,37,43)(H,38,47)(H,39,48)(H,40,46)(H,41,49)(H,44,45) Ac-Ile-Ile-Trp-Glu-Val-al CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(C=O)C(C)C)NC(=O)C 2.852 54203130 PUBCHEM:(54203130) 2 723.351 408 6.794 731125705240174469 731117690562685134 3547 +1 1 0.243 0.243 -236.382 1.000 1.000 85.734 C14H19NO4 [M + H]+ C14H20NO4+ TVPUZRRHFOHEPI InChI=1S/C14H19NO4/c1-8-10-9(6-7-15-8)11(16-2)13(18-4)14(19-5)12(10)17-3/h6-7H2,1-5H3 5,6,7,8-tetramethoxy-1-methyl-3,4-dihydroisoquinoline CC1=NCCC2=C1C(=C(C(=C2OC)OC)OC)OC 1.500 44284812 COCONUT:(CNP0169049);SUPERNATURAL:(SN0361216);PUBCHEM:(44284812) 3145730 266.139 408 6.796 731125682569961159 731117690600433874 3548 +1 1 0.057 0.057 -392.934 1.000 0.910 87.352 C27H35NO13 [M + H]+ C27H36NO13+ ZDWQJMQSTJCPCE InChI=1S/C27H34NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,6-7,9-11,13,16-17,19,21-23,26-27,29,32-34H,1,4-5,8,12H2,2H3,(H,30,31)(H,35,36)/q-1 1-(3-carboxypropyl)-5-[(E)-2-[(2R,3S,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-2H-pyridin-1-ium-2,5-diide-3-carboxylic acid COC(=O)C1=COC(C(C1C=C[C-]2C=C([CH-][N+](=C2)CCCC(=O)O)C(=O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O -1.500 160034811 PUBCHEM:(160034811) 2 582.219 408 6.796 731125703147216737 731117690638182614 3549 +1 1 0.075 0.075 -230.036 1.000 0.986 149.236 C18H16O5 [M + H]+ C18H17O5+ KDKDDLPCQDOMGK InChI=1S/C18H16O5/c19-5-1-2-11-6-13-9-16(23-18(13)14(20)7-11)12-3-4-15-17(8-12)22-10-21-15/h3-4,6-9,19-20H,1-2,5,10H2 2-(2H-1,3-benzodioxol-5-yl)-5-(3-hydroxypropyl)-1-benzofuran-7-ol C1OC2=C(O1)C=C(C=C2)C3=CC4=C(O3)C(=CC(=C4)CCCO)O 3.400 11709390 COCONUT:(CNP0250831);SUPERNATURAL:(SN0182569);PUBCHEM:(11709390);LOTUS:(Q105139183);PUBMED:(null) 271581250 313.108 408 6.797 731125685996707571 731117690680125658 3550 +1 1 0.302 0.302 -135.263 1.000 1.000 198.548 C20H22O5 [M + H]+ C20H23O5+ JPDORDSJPIKURD InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3 Odoratisol D CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C 3.900 53360432;58271395;102260957;102260958;102260959;10088741;25128543;10450045;13844298;13844299;13844300;13844301;11078392;11256357;11537446;11573701;122389430;158982296 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0150015);HMDB:(HMDB0030859);CHEBI:(175347);SUPERNATURAL:(SN0171481);MESH:(11078392 11573701 13844298 13844299 53360432);FooDB:(FDB018400);PUBCHEM:(53360432 58271395 102260957 102260958 102260959 10088741 25128543 10450045 13844298 13844299 13844300 13844301 11078392 11256357 11537446 11573701 122389430 158982296);DSSTox:(DTXSID001120689 DTXSID801316321);LOTUS:(Q105132675 Q104399456 Q105132673 Q105132674 Q104399509 Q105132672 Q105132669 Q105132676 Q105132670);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JPDORDSJPIKURD-UHFFFAOYSA-N) 138297737342 343.154 408 6.797 731125718628392934 731117690717874398 3551 +1 1 0.207 0.207 -127.527 1.000 1.000 193.478 C18H16O4 [M + H]+ C18H17O4+ PIOGFYUYFNCWSN InChI=1S/C18H16O4/c19-15-9-7-13(11-17(15)21)5-3-1-2-4-6-14-8-10-16(20)18(22)12-14/h1-12,19-22H 4-[(1E,3E,5E)-6-(3,4-dihydroxyphenyl)hexa-1,3,5-trienyl]benzene-1,2-diol C1=CC(=C(C=C1C=CC=CC=CC2=CC(=C(C=C2)O)O)O)O 4.100 71680173 PUBCHEM:(71680173) 2 297.113 408 6.798 731125712253050803 731117690755623138 3552 +1 1 0.356 0.356 -262.339 1.000 1.000 171.460 C17H29NO [M + H]+ C17H30NO+ XFZBEYXNZXREIM InChI=1S/C17H29NO/c1-16-9-5-6-12-10-17(19-16,11-14(18)15(12)16)13-7-3-2-4-8-13/h12-15H,2-11,18H2,1H3 1-cyclohexyl-3-methyl-2-oxatricyclo[5.3.1.0³,⁸]undecan-9-amine CC12CCCC3C1C(CC(C3)(O2)C4CCCCC4)N 3.500 162982251;162982250 COCONUT:(CNP0254528);SUPERNATURAL:(SN0429167);PUBCHEM:(162982251 162982250) 3145730 264.232 408 6.801 731125706007732110 731117690801760486 3553 +1 1 0.073 0.097 -262.507 1.000 1.000 69.038 C15H19NO4 [M + Na]+ C15H19NNaO4+ AHIPJALLQVEEQF InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)-N-[[(2S)-oxiran-2-yl]methyl]aniline C1C(O1)CN(CC2CO2)C3=CC=C(C=C3)OCC4CO4 1.100 163419638;76956251;76956252;76956253;76956254;76956255;89795988;89175388;88867644;62558 NORMAN:(NS00008652);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(62558);PUBCHEM:(163419638 76956251 76956252 76956253 76956254 76956255 89795988 89175388 88867644 62558);DSSTox:(DTXSID8027585);PUBMED:(null) 137506324550 300.121 408 6.805 731125677092200103 731117690839509226 3554 +1 1 0.108 0.108 -237.479 1.000 0.997 95.583 C14H17NO2 [M + H]+ C14H18NO2+ FWKVKYCYDHDEBH InChI=1S/C14H17NO2/c1-3-14(4-2)12(16)15(13(14)17)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 1-Benzyl-3,3-diethylazetidine-2,4-dione CCC1(C(=O)N(C1=O)CC2=CC=CC=C2)CC 2.500 24823606 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(24823606);PUBMED:(null) 16777282 232.134 409 6.808 731125677352246962 731117690919201010 3556 +1 1 0.101 0.101 -235.912 1.000 0.994 95.479 C16H24N2O2 [M + H]+ C16H25N2O2+ FRVWYMBOASROEV InChI=1S/C16H24N2O2/c1-14(18-9-2-3-10-18)15-6-4-7-16(12-15)20-11-5-8-17-13-19/h4,6-7,12-14H,2-3,5,8-11H2,1H3,(H,17,19) N-(3-(3-(1-(1-Pyrrolidinyl)ethyl)phenoxy)propyl)formamide CC(C1=CC(=CC=C1)OCCCNC=O)N2CCCC2 2.300 3060353 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3060353);DSSTox:(DTXSID90999292) 137506062338 277.192 409 6.810 731125714299871183 731117690994698490 3558 +1 1 0.057 0.086 -126.258 1.000 1.000 167.386 C18H14O4 [M + H]+ C18H15O4+ WXZKBIZDNITRFA InChI=1S/C18H14O4/c1-8-4-5-11-12(6-8)17(21)15-13(16(11)20)7-9(2)14(10(3)19)18(15)22/h4-7,22H,1-3H3 Kwanzoquinone B CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C(=C(C(=C3)C)C(=O)C)O 3.500 10125493 COCONUT:(CNP0217425);SUPERNATURAL:(SN0423052);PUBCHEM:(10125493) 3145730 295.097 409 6.817 731125730875760704 731117691032447230 3559 +1 1 0.654 0.654 -102.503 1.000 0.902 48.758 C38H40N2O10 [M + H]+ C38H41N2O10+ IFNFMIMLJKQPGW InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46) 7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-N2,N3-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O 4.800 163043958;163043959;45360150;46888126 COCONUT:(CNP0325633);SUPERNATURAL:(SN0144311);PUBCHEM:(163043958 163043959 45360150 46888126);LOTUS:(Q105112254);GNPS:(CCMSLIB00000847776 CCMSLIB00000846682);PUBMED:(null) 271585346 685.277 409 6.820 731125693689061173 731117691070195970 3560 +1 1 0.063 0.063 -248.212 1.000 1.000 96.903 C14H17NO4 [M + H]+ C14H18NO4+ LJEMVHZWOBIZSD InChI=1S/C14H17NO4/c1-3-10(14(17)18-2)9-4-5-12-11(8-9)13(16)15-6-7-19-12/h4-5,8,10H,3,6-7H2,1-2H3,(H,15,16) Methyl 2,3,4,5-tetrahydro-alpha-ethyl-5-oxo-1,4-benzoxazepine-7-acetate CCC(C1=CC2=C(C=C1)OCCNC2=O)C(=O)OC 1.700 3055706 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3055706);DSSTox:(DTXSID30993572) 137506062338 264.123 409 6.820 731125687703789310 731117691107944710 3561 +1 1 0.159 0.159 -370.625 1.000 1.000 60.711 C18H28N2O5 [M + H]+ C18H29N2O5+ MRPIMWFGEGDWCG InChI=1S/C18H28N2O5/c1-5-6-7-8-10-13(19-17(24)25-18(2,3)4)15(21)20-12-9-11-14(20)16(22)23/h5,7-8,13-14H,1,6,9-12H2,2-4H3,(H,19,24)(H,22,23) 1-[(2S,4E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-4,7-dienoyl]pyrrolidine-2-carboxylic acid CC(C)(C)OC(=O)NC(CC=CCC=C)C(=O)N1CCCC1C(=O)O 2.700 87345048 PUBCHEM:(87345048) 2 353.208 409 6.822 731125694917992256 731117691145693450 3562 +1 1 0.144 0.144 -211.469 1.000 0.014 31.578 C14H17NO4 [M + Na]+ C14H17NNaO4+ VDPCCMFCJXGJPS InChI=1S/C14H17NO4/c1-10(8-17-2)15-14(16)6-4-11-3-5-12-13(7-11)19-9-18-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) 3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide CC(COC)NC(=O)C=CC1=CC2=C(C=C1)OCO2 1.863 7111685;7111686;5731300;2905553 SUPERNATURAL:(SN0387476);PUBCHEM:(7111685 7111686 5731300 2905553) 1048578 286.106 409 6.824 731125698525093708 731117691187636494 3563 +1 2 0.109 0.109 -363.097 0.020 0.105 94.737 C33H44N4O10 [M + Na]+ C33H44N4NaO10+ JXWNQJZNDGYPAD InChI=1S/C33H44N4O10/c1-20(27(39)34-19-26(38)36-25(29(41)42)18-21-11-9-8-10-12-21)35-28(40)24(37-30(43)46-32(2,3)4)17-22-13-15-23(16-14-22)45-31(44)47-33(5,6)7/h8-16,20,24-25H,17-19H2,1-7H3,(H,34,39)(H,35,40)(H,36,38)(H,37,43)(H,41,42) L-Phenylalanine, N-(N-(N-(N,O-bis(1,1-dimethylethoxy)carbonyl)-L-tyrosyl)-D-alanylglycyl)- CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 3.978 3073050 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3073050);DSSTox:(DTXSID80163102) 137506062338 679.299 410 6.827 731125799079338664 731117691225385234 3564 +1 1 0.544 0.544 -278.368 1.000 1.000 68.177 C16H21NO5 [M + H]+ C16H22NO5+ IQFZJNCETIGXIO InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-10-12(9-13(17)14(18)19)21-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19) (2S,4S)-1-(tert-butoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid CC(C)(C)OC(=O)N1CC(CC1C(=O)O)OC2=CC=CC=C2 2.600 86310632;53929674;53929675;4712519;74788387;56845566;2756009;2756010 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(86310632 53929674 53929675 4712519 74788387 56845566 2756009 2756010) 67108866 308.150 410 6.829 731125688429403924 731117691267328278 3565 +1 1 0.082 0.082 -307.418 1.000 1.000 40.552 C16H21NO5 [M + Na]+ C16H21NNaO5+ HBUAYNBDEBEVJW InChI=1S/C16H21NO5/c1-10-12-9-14(22-3)13(21-2)8-11(12)6-7-17(10)15(18)4-5-16(19)20/h8-10H,4-7H2,1-3H3,(H,19,20) 4-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutanoic acid CC1C2=CC(=C(C=C2CCN1C(=O)CCC(=O)O)OC)OC 1.000 6930593;6930594;6930595;6930596;2812742 COCONUT:(CNP0275738);SUPERNATURAL:(SN0121293);PUBCHEM:(6930593 6930594 6930595 6930596 2812742) 3145730 330.132 410 6.830 731125709509975965 731117691305077018 3566 +1 1 0.339 0.339 -199.899 1.000 1.000 129.357 C15H19NO4 [M + H]+ C15H20NO4+ QERYIRKWVQKWFT InChI=1S/C15H19NO4/c1-19-14-9-12(10-17)5-6-13(14)20-11-15(18)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8,11H2,1H3 3-methoxy-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzaldehyde COC1=C(C=CC(=C1)C=O)OCC(=O)N2CCCCC2 1.700 689832 COCONUT:(CNP0009768);SUPERNATURAL:(SN0303388);PUBCHEM:(689832) 3145730 278.139 410 6.831 731125711397412776 731117691347020062 3567 +1 1 0.058 0.058 -154.005 1.000 1.000 91.258 C14H15NO4 [M + H]+ C14H16NO4+ WRUWXGNVXBCFON InChI=1S/C14H15NO4/c1-3-8-15-14(18)10(2)19-12-6-4-11(5-7-12)9-13(16)17/h1,4-7,10H,8-9H2,2H3,(H,15,18)(H,16,17) 2-[4-[1-Oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]acetic acid CC(C(=O)NCC#C)OC1=CC=C(C=C1)CC(=O)O 1.200 43113712 PUBCHEM:(43113712) 2 262.108 410 6.833 731125721535045650 731117691388963106 3568 +1 1 0.074 0.074 -239.466 1.000 0.972 112.899 C20H35NO11 [M + H]+ C20H36NO11+ JNMPSQHYACAHGC InChI=1S/C20H35NO11/c1-5-6-27-16-15(30-19-17(16)31-20(3,4)32-19)10(24)8-28-18-12(21-9(2)23)14(26)13(25)11(7-22)29-18/h10-19,22,24-26H,5-8H2,1-4H3,(H,21,23) N-[2-(2-{2,2-dimethyl-6-propoxy-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}-2-hydroxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid CCCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C -1.700 95370703;95370704;16397492;3708399 COCONUT:(CNP0185416);SUPERNATURAL:(SN0170187);PUBCHEM:(95370703 95370704 16397492 3708399) 3145730 466.229 410 6.837 731125699384926038 731117691527375142 3569 +1 1 0.023 0.023 -414.952 1.000 1.000 94.851 C29H34N2O10 [M + H]+ C29H35N2O10+ NLFAPZSBRVCHGP InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33) Tetraethyl 2,2'-(methylenebis(4,1-phenyleneiminocarbonyl))bismalonate CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC 5.100 93932 NORMAN:(NS00052919);PUBCHEM:(93932) 262146 571.230 410 6.838 731125812719215503 731117691569318186 3570 +1 4 0.062 0.062 -243.117 0.050 0.022 28.002 C15H17NO4 [M + Na]+ C15H17NNaO4+ OCBLUPJLUUEJLO InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3 2-[(R)-alpha-Cyanobenzyl]malonic acid diethyl ester CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC 2.300 658508;1811953;1811954 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(658508 1811953 1811954);DSSTox:(DTXSID20349726);PUBMED:(null) 137506062402 298.106 410 6.839 731125729370005559 731117691607066926 3571 +1 1 0.228 0.228 -161.242 1.000 1.000 109.855 C19H32N2O [M + H]+ C19H33N2O+ RZKUJOGHWSEFDR InChI=1S/C19H32N2O/c22-18(17-4-1-2-5-17)21-11-3-8-19(15-21)9-12-20(13-10-19)14-16-6-7-16/h16-17H,1-15H2 Cyclopentyl-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone C1CCC(C1)C(=O)N2CCCC3(C2)CCN(CC3)CC4CC4 3.100 97412073 PUBCHEM:(97412073) 2 305.259 410 6.841 731125713133854654 731117691649009970 3572 +1 1 0.040 0.040 -779.050 1.000 0.621 39.246 C30H36N2O11 [M + H]+ C30H37N2O11+ LDYSRGYRGVPFMK InChI=1S/C30H37N2O11/c1-16-10-22(35)19-11-17-12-25(29(2,3)42-26(17)18(6-9-33)27(19)41-16)43-40-14-24(37)30(39,28(38)23(36)13-34)15-32-8-5-20-21(32)4-7-31-20/h4-5,7-8,10-11,23-25,28,33-34,36-39H,6,9,12-15H2,1-3H3/q+1 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(C[N+]4=CC=C5C4=CC=N5)(C(C(CO)O)O)O)O)CCO 0.720 SUPERNATURAL:(SN0202860) 1048576 601.240 410 6.841 731125734398976116 731117691695147318 3573 +1 1 0.832 0.832 -131.244 1.000 0.999 56.221 C19H24O10 [M + Na]+ C19H24NaO10+ KVHXUOROMTVOSX InChI=1S/C19H24O10/c1-3-4-10-5-6-11(12(7-10)26-2)28-19-18(25)17(24)16(23)13(29-19)9-27-15(22)8-14(20)21/h3,5-7,13,16-19,23-25H,1,4,8-9H2,2H3,(H,20,21) 3-oxo-3-({3,4,5-trihydroxy-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxan-2-yl}methoxy)propanoic acid COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O 0.620 162968428;162968429 COCONUT:(CNP0239901);SUPERNATURAL:(SN0196404);PUBCHEM:(162968428 162968429);LOTUS:(Q105146531 Q115946690) 271581186 435.127 410 6.842 731125705009487736 731117691741284666 3574 +1 1 0.714 0.714 -108.150 1.000 1.000 170.846 C15H17NO4 [M + H]+ C15H18NO4+ PPBMNVPPIVZDKM InChI=1S/C15H17NO4/c1-18-12-8-11(9-13-15(12)20-10-19-13)4-5-14(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 3-(7-Methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCC3 2.100 72168695;10880337 PUBCHEM:(72168695 10880337) 2 276.124 411 6.843 731125721224667132 731117691787422014 3575 +1 1 0.071 0.071 -416.679 1.000 0.441 170.456 C19H27NO10 [M + H]+ C19H28NO10+ KACVHHBXBVTKMS InChI=1S/C19H27NO10/c1-8(2)5-13(22)28-11-6-10(9(3-4-20)14(23)15(11)24)29-19-18(27)17(26)16(25)12(7-21)30-19/h3,5,10-12,14-19,21,23-27H,6-7H2,1-2H3 4-(cyanomethylidene)-2,3-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl 3-methylbut-2-enoate CC(=CC(=O)OC1CC(C(=CC#N)C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O)C -2.300 163046998;101664405;10071288 COCONUT:(CNP0329406);SUPERNATURAL:(SN0180070);PUBCHEM:(163046998 101664405 10071288);LOTUS:(Q105137792) 271581186 430.172 411 6.849 731125746747007164 731117691833559362 3576 +1 1 0.384 0.384 -232.642 1.000 1.000 52.225 C16H19NO4 [M + H]+ C16H20NO4+ JFQIRPPMTWPZLI InChI=1S/C16H19NO4/c1-11-8-17(9-12(2)21-11)16(18)6-4-13-3-5-14-15(7-13)20-10-19-14/h3-7,11-12H,8-10H2,1-2H3 (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one CC1CN(CC(O1)C)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.283 7111679;5731099;742798;92915311;92915312;1344569;2904383 SUPERNATURAL:(SN0164172);PUBCHEM:(7111679 5731099 742798 92915311 92915312 1344569 2904383);PUBMED:(null) 1048642 290.139 411 6.849 731125772147712458 731117691883891014 3577 +1 1 0.016 0.016 -613.640 0.999 0.995 97.871 C22H30N2O4S [M + H]+ C22H31N2O4S+ NASFOFWADQEXCP InChI=1S/C22H30N2O4S/c1-3-4-5-6-7-16-23-22(25)19-10-8-18(9-11-19)17-24-29(26,27)21-14-12-20(28-2)13-15-21/h8-15,24H,3-7,16-17H2,1-2H3,(H,23,25) N-heptyl-4-({[(4-methoxyphenyl)sulfonyl]amino}methyl)benzamide CCCCCCCNC(=O)C1=CC=C(C=C1)CNS(=O)(=O)C2=CC=C(C=C2)OC 4.500 20967302 SUPERNATURAL:(SN0240404);PUBCHEM:(20967302) 1048578 419.201 411 6.851 731125822743602162 731117691925834058 3578 +1 1 0.202 0.202 -262.406 0.998 0.998 45.911 C16H18N2O4 [M + Na]+ C16H18N2NaO4+ MPPTUBCVEGTMSA InChI=1S/C16H18N2O4/c1-21-13-6-5-11(10-14(13)22-2)7-9-18-16(20)15(19)12-4-3-8-17-12/h3-6,8,10,17H,7,9H2,1-2H3,(H,18,20) N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1H-pyrrol-2-yl)acetamide COC1=C(C=C(C=C1)CCNC(=O)C(=O)C2=CC=CN2)OC 2.100 53123796 SUPERNATURAL:(SN0231973);PUBCHEM:(53123796) 1048578 325.117 411 6.852 731125717080694747 731117691967777102 3579 +1 1 0.118 0.118 -311.472 1.000 0.999 62.016 C23H29NO12 [M + H]+ C23H30NO12+ YQYJSBFKSSDGFO InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32) Homomycin CC(=CC1=CC(=C(C=C1)OC2C(C(C(O2)C(=O)C)O)O)O)C(=O)NC3C(C(C4C(C3O)OCO4)O)O -1.800 101156742;9936165;9958021;163009211;163009212;163009213;163009214;129628308;20054941;59062288;6433481;6443870;91573989;3032508;90659079;90775265;18350049;13922135;11466383;59665525;59958623;91431496;72972433;71126418;44263880 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0253302);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(90659079 44263880 6433481);SUPERNATURAL:(SN0457923);MESH:(6433481 11466383 13922135 20054941 44263880 90659079 129628308);PUBCHEM:(101156742 9936165 9958021 163009211 163009212 163009213 163009214 129628308 20054941 59062288 6433481 6443870 91573989 3032508 90659079 90775265 18350049 13922135 11466383 59665525 59958623 91431496 72972433 71126418 44263880);COCONUT:(CNP0284103);METACYC:(CPD-15351);CHEBI:(69414);KEGG:(C17579);LOTUS:(Q105352645 Q27137757 Q104394370 Q77519288 Q105352643 Q105352642);PUBMED;KNAPSACK:(YQYJSBFKSSDGFO-UHFFFAOYSA-N) 359663998 512.177 411 6.852 731125735061676159 731117692101994838 3581 +1 1 0.426 0.426 -239.903 1.000 1.000 75.288 C16H18N2O4 [M + H]+ C16H19N2O4+ OBWUWGXJXZERGL InChI=1S/C16H18N2O4/c1-10-14(15(19)22-3)12(18-16(20)17-10)9-8-11-6-4-5-7-13(11)21-2/h4-9,12H,1-3H3,(H2,17,18,20) methyl 4-[2-(2-methoxyphenyl)ethenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate CC1=C(C(NC(=O)N1)C=CC2=CC=CC=C2OC)C(=O)OC 1.600 5734387;799326;799328;799330;92921384;92921385;2917686 COCONUT:(CNP0371095);SUPERNATURAL:(SN0261204);PUBCHEM:(5734387 799326 799328 799330 92921384 92921385 2917686) 3145730 303.135 411 6.852 731125748441506008 731117692013914450 3580 +1 1 0.867 0.867 -95.830 1.000 1.000 102.349 C37H38N2O10 [M + H]+ C37H39N2O10+ CAGNDBSGFYOPBD InChI=1S/C37H38N2O10/c1-47-28-19-23(17-27(42)33(28)43)30-31-22(18-29(48-2)34(44)35(31)49-3)16-26(36(45)38-14-12-20-4-8-24(40)9-5-20)32(30)37(46)39-15-13-21-6-10-25(41)11-7-21/h4-11,16-19,30,32,40-44H,12-15H2,1-3H3,(H,38,45)(H,39,46) 1-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-N2,N3-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide COC1=CC(=CC(=C1O)O)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O 4.500 134848904;162994143;162994144 COCONUT:(CNP0267307);SUPERNATURAL:(SN0040273);PUBCHEM:(134848904 162994143 162994144) 3145730 671.261 411 6.855 731125777050853845 731117692152326490 3583 +1 2 0.083 0.083 -567.191 0.098 0.158 118.003 C27H35N3O6 [M + Na]+ C27H35N3NaO6+ CZZWUFZBGQIPTE InChI=1S/C27H35N3O6/c1-4-21(24(32)26(34)28-16-23(31)20-13-9-6-10-14-20)29-25(33)22(15-18(2)3)30-27(35)36-17-19-11-7-5-8-12-19/h5-14,18,21-23,31H,4,15-17H2,1-3H3,(H,28,34)(H,29,33)(H,30,35) Z-Leu-Abu-CONH-CH2-CHOH-Ph CCC(C(=O)C(=O)NCC(C1=CC=CC=C1)O)NC(=O)C(CC(C)C)NC(=O)OCC2=CC=CC=C2 3.500 9913800;10006068;44353781 PUBCHEMANNOTATIONBIO;PUBCHEM:(9913800 10006068 44353781);PUBMED 16777282 520.240 411 6.856 731125723749638174 731117692198463838 3584 +1 1 0.820 0.824 -69.265 1.000 0.993 62.179 C19H21NO2 [M + H]+ C19H22NO2+ ORJVQPIHKOARKV InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3 Nuciferine CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC 3.400 3108374;10146;22156;11860168 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0314435);NORMAN:(NS00067009);HMDB:(HMDB0243520);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(3108374 10146);SUPERNATURAL:(SN0273266);MESH:(10146);PUBCHEM:(3108374 10146 22156 11860168);DSSTox:(DTXSID40963862 DTXSID80207378);LOTUS:(Q105197609 Q7067904 Q83081273);PUBMED:(null);KNAPSACK:(ORJVQPIHKOARKV-UHFFFAOYSA-N) 137798877278 296.165 411 6.857 731125727218327592 731117692244601186 3585 +1 1 0.057 0.057 -566.244 1.000 0.907 56.067 C19H23NO8 [M + H]+ C19H24NO8+ PEEHMYIBRREDFW InChI=1S/C19H23NO8/c1-3-4-13-19(26)17(24)15-11(5-9(27-2)6-12(15)21)16(23)18(19,25)8-10(28-13)7-14(20)22/h5-6,10,13,21,25-26H,3-4,7-8H2,1-2H3,(H2,20,22) Hypogeamicin C CCCC1C2(C(=O)C3=C(C=C(C=C3O)OC)C(=O)C2(CC(O1)CC(=O)N)O)O 0.000 118712553;163062582 COCONUT:(CNP0352587);SUPERNATURAL:(SN0283012);PUBCHEM:(118712553 163062582);LOTUS:(Q77421957);PUBMED:(null) 271581250 394.150 412 6.860 731125732398293067 731117692290738534 3586 +1 1 0.390 0.390 -298.669 1.000 1.000 128.274 C29H31NO7 [M + H]+ C29H32NO7+ PYOFNGXHJPGGIN InChI=1S/C29H31NO7/c1-6-36-25-15-20-16-27(31)30(21-11-8-18(9-12-21)29(32)35-5)28(22(20)17-26(25)37-7-2)19-10-13-23(33-3)24(14-19)34-4/h8-15,17,28H,6-7,16H2,1-5H3 methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)OC)C4=CC(=C(C=C4)OC)OC)OCC 4.600 1753063;1753064;3710965 COCONUT:(CNP0377305);SUPERNATURAL:(SN0298611);PUBCHEM:(1753063 1753064 3710965) 3145730 506.218 412 6.865 731125795149275804 731117692332681578 3587 +1 1 0.542 0.568 -88.314 1.000 1.000 74.534 C11H8O4 [M + H]+ C11H9O4+ ILFXSWVYDSZVBC InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 6-methoxy-4-oxo-4H-chromene-3-carbaldehyde COC1=CC2=C(C=C1)OC=C(C2=O)C=O 1.200 688879 COCONUT:(CNP0193117);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0148595);PUBCHEM:(688879);DSSTox:(DTXSID30350989);PUBMED:(null) 137509208130 205.050 412 6.867 731125827390891083 731117692374624622 3588 +1 1 0.012 0.012 -409.435 0.501 0.382 21.960 C19H24N4O4S [M + H]+ C19H25N4O4S+ VYWACYQGNDEUMV InChI=1S/C19H24N4O4S/c20-12-13-1-5-16(6-2-13)28(25,26)23-9-7-15(8-10-23)21-19(24)17-11-18(27-22-17)14-3-4-14/h1-2,5-6,11,14-15H,3-4,7-10,12,20H2,(H,21,24) N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide C1CC1C2=CC(=NO2)C(=O)NC3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)CN 0.800 145722470 PUBCHEMANNOTATIONBIO;PUBCHEM:(145722470);PUBMED 16777282 405.161 412 6.875 731125780716675570 731117692416567666 3589 +1 1 0.024 0.040 -484.923 1.000 0.998 36.233 C27H36N2O7 [M + H]+ C27H37N2O7+ MOTOGXKKJSCKMT InChI=1S/C27H36N2O7/c1-16(2)12-20(26(30)36-7)28-27(31)29-11-10-17-13-23(34-5)24(35-6)15-19(17)25(29)18-8-9-21(32-3)22(14-18)33-4/h8-9,13-16,20,25H,10-12H2,1-7H3,(H,28,31) methyl 2-{[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}-4-methylpentanoate CC(C)CC(C(=O)OC)NC(=O)N1CCC2=CC(=C(C=C2C1C3=CC(=C(C=C3)OC)OC)OC)OC 4.300 16408339;73257052;25584891;25584894 COCONUT:(CNP0227850);SUPERNATURAL:(SN0231316);PUBCHEM:(16408339 73257052 25584891 25584894) 3145730 501.260 412 6.875 731125829202830434 731117692462705014 3590 +1 2 0.047 0.047 -768.754 0.020 0.002 56.419 C18H27ClN2O6 [M + H]+ C18H28ClN2O6+ OTZFIMNBJBYQDL InChI=1S/C18H27ClN2O6/c1-9-13(26-17(23)12-6-11(19)8-21-12)4-5-15(25-9)27-16-10(2)24-14(22)7-18(16,3)20/h6,8-10,13-16,21-22H,4-5,7,20H2,1-3H3 Phallusialide A CC1C(CCC(O1)OC2C(OC(CC2(C)N)O)C)OC(=O)C3=CC(=CN3)Cl 1.700 155526821 SUPERNATURAL:(SN0275207);PUBCHEM:(155526821);LOTUS:(Q110171109);PUBMED 269484098 403.164 413 6.876 731125801579143872 731117692504648058 3591 +1 3 0.057 0.087 -498.674 0.022 0.102 51.494 C36H51N3O10 [M + K]+ C36H51KN3O10+ ZBALYAJAWGGUCX InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41) Avadharidine CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)N 0.200 4481627;50909290;21145184;101600047;162910344;162910345;162910346;162910347;3083603;44566469;441710;49874154;138399723 COCONUT:(CNP0179129);TeroMol:(TKC171713 TKC171715 TKC171716 TKC171714 TKC171712);CHEBI:(2934);SUPERNATURAL:(SN0465618);KEGG:(C08661);PUBCHEM:(4481627 50909290 21145184 101600047 162910344 162910345 162910346 162910347 3083603 44566469 441710 49874154 138399723);DSSTox:(DTXSID50965135);LOTUS:(Q110178987);PUBMED:(null);KNAPSACK:(ZBALYAJAWGGUCX-UHFFFAOYSA-N) 137718923634 724.318 413 6.879 731125737997688983 731117692596922754 3593 +1 2 0.090 0.090 -213.559 0.012 0.997 68.746 C17H16ClN5O2 [M + H]+ C17H17ClN5O2+ OUNPXPFZHQBFBW InChI=1S/C17H16ClN5O2/c1-11-9-12(2)23(20-11)15-7-8-17(25)22(21-15)10-16(24)19-14-6-4-3-5-13(14)18/h3-9H,10H2,1-2H3,(H,19,24) N-(2-chlorophenyl)-2-(3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxopyridazin-1(6H)-yl)acetamide CC1=CC(=NN1C2=NN(C(=O)C=C2)CC(=O)NC3=CC=CC=C3Cl)C 2.200 49655565 PUBCHEM:(49655565) 2 358.105 413 6.879 731125739109179552 731117692638865798 3594 +1 1 0.023 0.023 -118.373 1.000 1.000 100.902 C11H12O4 [M + H]+ C11H13O4+ LLEPHQRKXHHQEI InChI=1S/C11H12O4/c1-5-4-6(2)9(11(14)15)7(3)8(5)10(12)13/h4H,1-3H3,(H,12,13)(H,14,15) CC1=CC(=C(C(=C1C(=O)O)C)C(=O)O)C 2.100 7055057;2752040 COCONUT:(CNP0455106);SUPERNATURAL:(SN0208538);PUBCHEM:(7055057 2752040);PUBMED:(null) 3145794 209.081 413 6.880 731125755982864656 731117692680808842 3595 +1 2 0.061 0.061 -209.980 0.022 0.830 23.269 C17H16ClN5O2 [M + Na]+ C17H16ClN5NaO2+ AVHZKNXSVJJDLH InChI=1S/C17H16ClN5O2/c1-11-14(17(25)21-20-16(24)13-8-5-9-19-13)15(18)23(22-11)10-12-6-3-2-4-7-12/h2-9,19H,10H2,1H3,(H,20,24)(H,21,25) 1-benzyl-5-chloro-3-methyl-N'-(1H-pyrrole-2-carbonyl)pyrazole-4-carbohydrazide CC1=NN(C(=C1C(=O)NNC(=O)C2=CC=CN2)Cl)CC3=CC=CC=C3 2.800 78814251 PUBCHEM:(78814251) 2 380.088 413 6.880 731125805286908642 731117692764694930 3597 +1 1 0.069 0.069 -296.928 1.000 0.690 61.760 C15H19NO4 [M + Na]+ C15H19NNaO4+ TZXHQWBYPAYWEV InChI=1S/C15H19NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9,13,17H,5-8,10-11H2 1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-butene-3-ol C1COCCN1CC(C=CC2=CC3=C(C=C2)OCO3)O 1.200 6434909;47971;24840261 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434909 47971 24840261) 67108866 300.121 413 6.886 731125809045005135 731117692806637974 3598 +1 1 0.206 0.206 -134.433 0.999 0.377 67.952 C12H18O9 [M + C2H3N + H]+ C14H22NO9+ BWBYOMWIDCKMAI InChI=1S/C12H18O9/c1-5(14)12(18)2-6(4-19-12)20-11-10(17)9(16)8(15)7(3-13)21-11/h2,7-11,13,15-18H,3-4H2,1H3 CC(=O)C1(C=C(CO1)OC2C(C(C(C(O2)CO)O)O)O)O -2.900 163122060;156581126 COCONUT:(CNP0440209);SUPERNATURAL:(SN0037069);PUBCHEM:(163122060 156581126);LOTUS:(Q110169771) 271581186 348.129 413 6.889 731125741072113836 731117692970215846 3602 +1 1 0.835 0.835 -56.836 1.000 0.996 63.379 C23H36O12 [M + Na]+ C23H36NaO12+ LVOGPECZHVNNHD InChI=1S/C23H36O12/c1-6-23(4,9-7-8-13(2)20(30)32-5)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)11-22(3,31)10-15(24)25/h6,8,14,17-19,21,27-29,31H,1,7,9-12H2,2-5H3,(H,24,25) 3-hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[(8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl)oxy]oxan-2-yl}methoxy)pentanoic acid CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O)C(=O)OC -0.800 124906197;124906198;124906199;124906200;156602795;75528926 COCONUT:(CNP0273534);SUPERNATURAL:(SN0216591);PUBCHEM:(124906197 124906198 124906199 124906200 156602795 75528926);GNPS:(CCMSLIB00000854953 CCMSLIB00000854949 CCMSLIB00000850274);PUBMED:(null) 3149890 527.210 413 6.889 731125747657171149 731117693142182326 3606 +1 1 0.018 0.058 -149.798 1.000 0.500 260.409 C23H32O10 [M + H]+ C23H33O10+ XEPLPNDOHGTVRI InChI=1S/C23H32O10/c1-8-11(4)21(27)31-18-16(26)15(25)17(30-14(7)24)19(32-22(28)12(5)9-2)20(18)33-23(29)13(6)10-3/h8-10,15-20,25-26H,1-7H3 4-(acetyloxy)-2,3-dihydroxy-5,6-bis[(2-methylbut-2-enoyl)oxy]cyclohexyl 2-methylbut-2-enoate CC=C(C)C(=O)OC1C(C(C(C(C1OC(=O)C(=CC)C)OC(=O)C(=CC)C)OC(=O)C)O)O 2.200 162982236;162982237 COCONUT:(CNP0254516);SUPERNATURAL:(SN0428080);PUBCHEM:(162982236 162982237);LOTUS:(Q105326516) 271581186 469.207 413 6.889 731125756045779227 731117693016353194 3603 +1 1 0.387 0.387 -86.977 1.000 0.327 92.528 C12H18O9 [M - H2O + H]+ C12H17O8+ CUMRMKXAXIEPPL InChI=1S/C12H18O9/c13-1-3-5(14)6(15)7(16)11(18-3)21-8-4-2-17-12(19-4)10-9(8)20-10/h3-16H,1-2H2 2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol C1C2C(C3C(O3)C(O1)O2)OC4C(C(C(C(O4)CO)O)O)O -2.700 147292670;88361687;88390925;122532643;122532657;138625154;138625155 PUBCHEM:(147292670 88361687 88390925 122532643 122532657 138625154 138625155) 2 289.092 413 6.889 731125760726622522 731117692844386714 3599 +1 2 0.777 0.777 -75.151 0.273 0.000 106.091 C23H36O12 [M + H3N + H]+ C23H40NO12+ LVOGPECZHVNNHD InChI=1S/C23H36O12/c1-6-23(4,9-7-8-13(2)20(30)32-5)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)11-22(3,31)10-15(24)25/h6,8,14,17-19,21,27-29,31H,1,7,9-12H2,2-5H3,(H,24,25) 3-hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[(8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl)oxy]oxan-2-yl}methoxy)pentanoic acid CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O)C(=O)OC -0.800 124906197;124906198;124906199;124906200;156602795;75528926 COCONUT:(CNP0273534);SUPERNATURAL:(SN0216591);PUBCHEM:(124906197 124906198 124906199 124906200 156602795 75528926);GNPS:(CCMSLIB00000854953 CCMSLIB00000854949 CCMSLIB00000850274);PUBMED:(null) 3149890 522.255 413 6.889 731125779403858411 731117693100239282 3605 +1 1 0.223 0.223 -115.263 1.000 0.333 115.183 C12H18O9 [M + H]+ C12H19O9+ SRMPUFUIXKOQNR InChI=1S/C12H18O9/c13-5-7(15)11(19-3-1-17-9(3)5)21-12-8(16)6(14)10-4(20-12)2-18-10/h3-16H,1-2H2 Daggp C1C2C(O1)C(C(C(O2)OC3C(C(C4C(O3)CO4)O)O)O)O -3.300 53461969;125473 MESH:(125473);PUBCHEM:(53461969 125473);DSSTox:(DTXSID10927219);PUBMED:(null) 137438953542 307.103 413 6.889 731125784940339708 731117692886329758 3600 +1 1 0.697 0.697 -82.184 1.000 1.000 83.890 C23H36O12 [M + H]+ C23H37O12+ LVOGPECZHVNNHD InChI=1S/C23H36O12/c1-6-23(4,9-7-8-13(2)20(30)32-5)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)11-22(3,31)10-15(24)25/h6,8,14,17-19,21,27-29,31H,1,7,9-12H2,2-5H3,(H,24,25) 3-hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[(8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl)oxy]oxan-2-yl}methoxy)pentanoic acid CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O)C(=O)OC -0.800 124906197;124906198;124906199;124906200;156602795;75528926 COCONUT:(CNP0273534);SUPERNATURAL:(SN0216591);PUBCHEM:(124906197 124906198 124906199 124906200 156602795 75528926);GNPS:(CCMSLIB00000854953 CCMSLIB00000854949 CCMSLIB00000850274);PUBMED:(null) 3149890 505.229 413 6.889 731125787150737958 731117693054101934 3604 +1 1 0.254 0.254 -81.573 1.000 0.500 85.293 C12H20O10 [M + H]+ C12H21O10+ PJZDEFWGKUGLDC InChI=1S/C12H20O10/c13-1-3-5(14)6(15)7(16)12(21-3)22-9-4-2-19-10(9)8(17)11(18)20-4/h3-18H,1-2H2 2-({3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)O)O -3.700 118531233;101221174;129679629;129847547;129850830;137797297;162945036;131879712;130435171;117661819;117661823;117664073;12305276;90180859;54758703;71273713 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0215462);METACYC:(CPD-13431);SUPERNATURAL:(SN0287434);PUBCHEM:(118531233 101221174 129679629 129847547 129850830 137797297 162945036 131879712 130435171 117661819 117661823 117664073 12305276 90180859 54758703 71273713);PUBCHEMANNOTATIONDRUG:(null) 53479426 325.113 413 6.889 731125812148790130 731117692928272802 3601 +1 1 0.805 0.805 -83.442 1.000 0.994 52.789 C20H23NO2 [M + H]+ C20H24NO2+ NJSAZXBJMATEKS InChI=1S/C20H24NO2/c1-21(2)10-9-14-12-17(22-3)20(23-4)19-15-8-6-5-7-13(15)11-16(21)18(14)19/h5-8,12,16H,9-11H2,1-4H3/q+1 1,2-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC)C 3.400 102004640;71816664;133561924 SUPERNATURAL:(SN0247413);PUBCHEM:(102004640 71816664 133561924);PUBMED:(null) 1048642 310.181 413 6.889 731125832742823054 731117693184125370 3607 +1 1 0.235 0.235 -26.896 1.000 1.000 43.616 C21H36O10 [M + Na]+ C21H36NaO10+ IEGFOTASSBZIBZ InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3 Kenposide A CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C)C -0.800 20839722;162979765;162979766;6439502;6442231;6443689;10253091;10388962;131752681;139291889;73717656;68983371;68986677 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0039573);TeroMol:(TKC019378 TKC019404 TKC080323 TKC129983 TKC122561 TKC182750 TKC019405);SUPERNATURAL:(SN0143286);MESH:(6439502 6443689 10253091 10388962 131752681);FooDB:(FDB019195);PUBCHEM:(20839722 162979765 162979766 6439502 6442231 6443689 10253091 10388962 131752681 139291889 73717656 68983371 68986677);COCONUT:(CNP0251811);METACYC:(CPD-14731);PLANTCYC:(CPD-14731);CHEBI:(168944);DSSTox:(DTXSID001313997);LOTUS:(Q115946968 Q105111749 Q105111754 Q105111751 Q105111755 Q105111747 Q105111753 Q105111748);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(IEGFOTASSBZIBZ-UHFFFAOYSA-N) 138306259070 471.221 413 6.890 731125751390101743 731117693263817150 3608 +1 1 0.114 0.114 -279.730 1.000 0.980 70.045 C21H35NO7 [M + H]+ C21H36NO7+ DNHMEGVPLCAQKH InChI=1S/C21H35NO7/c1-6-21(4,5)22-14-9-13(11-27-12(2)3)7-8-15(14)28-20-19(26)18(25)17(24)16(10-23)29-20/h7-9,12,16-20,22-26H,6,10-11H2,1-5H3 2-(Hydroxymethyl)-6-[2-(2-methylbutan-2-ylamino)-4-(propan-2-yloxymethyl)phenoxy]oxane-3,4,5-triol CCC(C)(C)NC1=C(C=CC(=C1)COC(C)C)OC2C(C(C(C(O2)CO)O)O)O 1.700 129103797 PUBCHEM:(129103797) 2 414.250 413 6.891 731125752946188538 731117693309954498 3610 +1 1 0.200 0.200 -396.523 1.000 1.000 127.128 C18H25NO5 [M + H]+ C18H26NO5+ KDFFHQWIQPWMSY InChI=1S/C18H25NO5/c1-19-4-3-10-5-13(21)18(22-2)16(17(10)19)12-7-15-14(23-9-24-15)6-11(12)8-20/h6-7,10,13,16-18,20-21H,3-5,8-9H2,1-2H3 7-[6-(hydroxymethyl)-2H-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-octahydro-1H-indol-5-ol CN1CCC2C1C(C(C(C2)O)OC)C3=CC4=C(C=C3CO)OCO4 0.800 162912438;162912439;162912440 COCONUT:(CNP0181390);SUPERNATURAL:(SN0182432);PUBCHEM:(162912438 162912439 162912440) 3145730 336.181 414 6.894 731125761926193512 731117693351897542 3611 +1 1 0.929 0.936 -74.929 1.000 0.999 69.494 C19H21NO5 [M + H]+ C19H22NO5+ IEDBNTAKVGBZEP InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22) N-Trans-Sinapoyltyramine COC1=CC(=CC(=C1O)OC)C=CC(=O)NCCC2=CC=C(C=C2)O 2.861 52937894;25202112;25245053 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0185819);HMDB:(HMDB0304487);METACYC:(CPD-8942);PLANTCYC:(CPD-8942);CHEBI:(70105);SUPERNATURAL:(SN0143203);FooDB:(FDB031177);PUBCHEM:(52937894 25202112 25245053);LOTUS:(Q105111707 Q105111709 Q27138444);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(IEDBNTAKVGBZEP-UHFFFAOYSA-N) 858916986 344.150 414 6.896 731125756322603305 731117693393840586 3612 +1 1 0.339 0.339 -312.153 0.995 0.885 49.373 C18H21NO7 [M + H]+ C18H22NO7+ TXUFKQFVPGJNRG InChI=1S/C18H21NO7/c1-4-10-25-14-8-6-13(11-15(14)23-3)7-9-17(21)26-12-16(20)19-18(22)24-5-2/h4,6-9,11H,1,5,10,12H2,2-3H3,(H,19,20,22) [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate CCOC(=O)NC(=O)COC(=O)C=CC1=CC(=C(C=C1)OCC=C)OC 2.700 7680807 PUBCHEM:(7680807) 2 364.140 414 6.899 731125763088015739 731117693439977934 3613 +1 1 0.819 0.819 -91.364 1.000 1.000 98.765 C14H15NO3 [M + H]+ C14H16NO3+ SXFYVDPKNPGHKJ InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2 (E)-3-(1,3-Benzodioxol-5-Yl)-1-Pyrrolidin-1-Ylprop-2-En-1-One C1CCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.377 694733;694735 COCONUT:(CNP0322667);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0357767);PUBCHEM:(694733 694735);LOTUS:(Q105263096 Q105263095);PUBMED:(null) 338690114 246.113 414 6.900 731125764971258248 731117693507086802 3614 +1 1 0.186 0.186 -282.551 1.000 1.000 190.638 C17H29NO [M + H]+ C17H30NO+ DROLRDZYPMOKLM InChI=1S/C17H29NO/c1-11(2)13-5-6-17(4)12(3)14-9-18(7-8-19)10-15(17)16(13)14/h11,13-16,19H,3,5-10H2,1-2,4H3 Victoxinine CC(C)C1CCC2(C3C1C(C2=C)CN(C3)CCO)C 3.200 154790802;14502745;163089215;163089216;101821329;3037432;181648 COCONUT:(CNP0406184);TeroMol:(TKC203126 TKC203127);SUPERNATURAL:(SN0073558);PUBCHEM:(154790802 14502745 163089215 163089216 101821329 3037432 181648);DSSTox:(DTXSID10960469);LOTUS:(Q110077478 Q104987545 Q82941680);KNAPSACK:(DROLRDZYPMOKLM-UHFFFAOYSA-N) 137718923282 264.233 414 6.901 731125757547340084 731117693565807062 3615 +1 1 0.121 0.121 -256.041 1.000 1.000 65.374 C17H21NO5 [M + H]+ C17H22NO5+ QQVYIGKECIIXSB InChI=1S/C17H21NO5/c1-12-11-18(8-9-22-12)17(20)7-5-14-4-6-15(23-13(2)19)16(10-14)21-3/h4-7,10,12H,8-9,11H2,1-3H3 [2-Methoxy-4-[3-(2-methylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl] acetate CC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC 1.600 6445049;209432 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445049 209432) 67108866 320.150 414 6.901 731125761724866909 731117693607750106 3616 +1 1 0.423 0.423 -195.822 1.000 0.066 96.157 C21H39NO10 [M + H]+ C21H40NO10+ XGQRENJZFHUKLM InChI=1S/C21H39NO10/c1-3-4-5-6-27-7-8-28-9-10-29-11-12-30-13-14-31-21-18(22-16(2)24)20(26)19(25)17(15-23)32-21/h3,17-21,23,25-26H,1,4-15H2,2H3,(H,22,24) 1-O-[2-[2-[2-[2-(4-Pentenyloxy)ethoxy]ethoxy]ethoxy]ethyl]-N-acetyl-beta-D-glucosamine CC(=O)NC1C(C(C(OC1OCCOCCOCCOCCOCCCC=C)CO)O)O -1.200 101583214 PUBCHEM:(101583214) 2 466.265 414 6.902 731125787314315826 731117693670664670 3617 +1 1 0.155 0.155 -113.325 1.000 1.000 110.713 C15H20O4 [M + Na]+ C15H20NaO4+ BETMETPJMRHDBX InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h4,7,11-13,16-17H,5-6H2,1-3H3 CC1=CCC(C(=CC(C2=C(C(=O)OC2C1)C)O)C)O 1.938 TeroMol:(TKC209192) 8388608 287.126 414 6.902 731125761104109906 731117693720996322 3618 +1 1 0.513 0.912 -41.106 1.000 1.000 315.386 C15H20O4 [M - H2O + H]+ C15H19O3+ JLIDBLDQVAYHNE InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18) Abscisin Ii CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C 1.600 154731324;21639410;6604618;6925664;6951345;163059677;87059898;5280896;5375199;5375200;134688352;7251167;7251168;102303458;5702609;5771635;156757904;100970106;100970107;100970108;100970109;100999014;100999015;92354783;92441095;10107033;10264972;636693;643732;72210850;123695291;123740528;131954763;11054574;139031571;139031572;10588337;10890808;30583;287291;443061;46779839;12305886;11973402;11973680;57370118;24798705;158950221 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0035140 HMDB0036093 HMDB0243505 HMDB0304067);MiMeDB:(MMDBc0050855);TeroMol:(TKC103332 TKC099424 TKC151111 TKC098910 TKC151107 TKC151112 TKC103333 TKC039514);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5375199 5702609 5280896 643732 131954763 5375200 287291);LIPIDMAPS:(LMPR0103050001 LMPR0103050008 LMPR0103050012);SUPERNATURAL:(SN0168512 SN0168513);MESH:(287291 643732 5280896 5375199 5375200 5702609 131954763);FooDB:(FDB013776 FDB014933 FDB030331);PUBCHEM:(154731324 21639410 6604618 6925664 6951345 163059677 87059898 5280896 5375199 5375200 134688352 7251167 7251168 102303458 5702609 5771635 156757904 100970106 100970107 100970108 100970109 100999014 100999015 92354783 92441095 10107033 10264972 636693 643732 72210850 123695291 123740528 131954763 11054574 139031571 139031572 10588337 10890808 30583 287291 443061 46779839 12305886 11973402 11973680 57370118 24798705 158950221);COCONUT:(CNP0348313);NORMAN:(NS00014679 NS00083463);METACYC:(CPD-693 CPD-7731);PLANTCYC:(CPD-7731 CPD-693);CHEBI:(62426 18743 62432 18657 28937 62429 62421 62071 62433 93815 22152 62431 37569 2365);KEGG:(C11060 C06082);DSSTox:(DTXSID0036766 DTXSID1030604 DTXSID401339737 DTXSID501033180 DTXSID701033205 DTXSID801033715);LOTUS:(Q332211 Q27109089 Q27109429 Q27131879 Q100145903 Q27165538 Q110176201 Q27103973);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JLIDBLDQVAYHNE-UHFFFAOYSA-N) 141599050110 247.133 414 6.904 731125789814121060 731117693775522278 3619 +1 1 0.178 0.706 -88.931 1.000 1.000 250.859 C15H20O4 [M - H4O2 + H]+ C15H17O2+ JLIDBLDQVAYHNE InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18) Abscisin Ii CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C 1.600 154731324;21639410;6604618;6925664;6951345;163059677;87059898;5280896;5375199;5375200;134688352;7251167;7251168;102303458;5702609;5771635;156757904;100970106;100970107;100970108;100970109;100999014;100999015;92354783;92441095;10107033;10264972;636693;643732;72210850;123695291;123740528;131954763;11054574;139031571;139031572;10588337;10890808;30583;287291;443061;46779839;12305886;11973402;11973680;57370118;24798705;158950221 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0035140 HMDB0036093 HMDB0243505 HMDB0304067);MiMeDB:(MMDBc0050855);TeroMol:(TKC103332 TKC099424 TKC151111 TKC098910 TKC151107 TKC151112 TKC103333 TKC039514);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5375199 5702609 5280896 643732 131954763 5375200 287291);LIPIDMAPS:(LMPR0103050001 LMPR0103050008 LMPR0103050012);SUPERNATURAL:(SN0168512 SN0168513);MESH:(287291 643732 5280896 5375199 5375200 5702609 131954763);FooDB:(FDB013776 FDB014933 FDB030331);PUBCHEM:(154731324 21639410 6604618 6925664 6951345 163059677 87059898 5280896 5375199 5375200 134688352 7251167 7251168 102303458 5702609 5771635 156757904 100970106 100970107 100970108 100970109 100999014 100999015 92354783 92441095 10107033 10264972 636693 643732 72210850 123695291 123740528 131954763 11054574 139031571 139031572 10588337 10890808 30583 287291 443061 46779839 12305886 11973402 11973680 57370118 24798705 158950221);COCONUT:(CNP0348313);NORMAN:(NS00014679 NS00083463);METACYC:(CPD-693 CPD-7731);PLANTCYC:(CPD-7731 CPD-693);CHEBI:(62426 18743 62432 18657 28937 62429 62421 62071 62433 93815 22152 62431 37569 2365);KEGG:(C11060 C06082);DSSTox:(DTXSID0036766 DTXSID1030604 DTXSID401339737 DTXSID501033180 DTXSID701033205 DTXSID801033715);LOTUS:(Q332211 Q27109089 Q27109429 Q27131879 Q100145903 Q27165538 Q110176201 Q27103973);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JLIDBLDQVAYHNE-UHFFFAOYSA-N) 141599050110 229.123 414 6.905 731125762983158131 731117693825853930 3620 +1 1 0.313 0.352 -119.097 1.000 0.500 198.838 C14H18O2 [M - H2O + H]+ C14H17O+ NVKPIHNJIZGFRA InChI=1S/C14H18O2/c1-8-4-3-5-10-6-7-11-9(2)14(15)16-13(11)12(8)10/h5,9,11,13H,3-4,6-7H2,1-2H3 11beta,13-Dihydrocostunolide CC1C2CCC3=CCCC(=C3C2OC1=O)C 1.800 44559656 TeroMol:(TKC071473);PUBCHEM:(44559656);LOTUS:(Q115970778);PUBMED 276824130 201.128 414 6.906 731125792024519301 731117693871991278 3621 +1 1 0.575 0.916 -42.633 1.000 1.000 265.926 C15H20O4 [M + H]+ C15H21O4+ JLIDBLDQVAYHNE InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18) Abscisin Ii CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C 1.600 154731324;21639410;6604618;6925664;6951345;163059677;87059898;5280896;5375199;5375200;134688352;7251167;7251168;102303458;5702609;5771635;156757904;100970106;100970107;100970108;100970109;100999014;100999015;92354783;92441095;10107033;10264972;636693;643732;72210850;123695291;123740528;131954763;11054574;139031571;139031572;10588337;10890808;30583;287291;443061;46779839;12305886;11973402;11973680;57370118;24798705;158950221 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0035140 HMDB0036093 HMDB0243505 HMDB0304067);MiMeDB:(MMDBc0050855);TeroMol:(TKC103332 TKC099424 TKC151111 TKC098910 TKC151107 TKC151112 TKC103333 TKC039514);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5375199 5702609 5280896 643732 131954763 5375200 287291);LIPIDMAPS:(LMPR0103050001 LMPR0103050008 LMPR0103050012);SUPERNATURAL:(SN0168512 SN0168513);MESH:(287291 643732 5280896 5375199 5375200 5702609 131954763);FooDB:(FDB013776 FDB014933 FDB030331);PUBCHEM:(154731324 21639410 6604618 6925664 6951345 163059677 87059898 5280896 5375199 5375200 134688352 7251167 7251168 102303458 5702609 5771635 156757904 100970106 100970107 100970108 100970109 100999014 100999015 92354783 92441095 10107033 10264972 636693 643732 72210850 123695291 123740528 131954763 11054574 139031571 139031572 10588337 10890808 30583 287291 443061 46779839 12305886 11973402 11973680 57370118 24798705 158950221);COCONUT:(CNP0348313);NORMAN:(NS00014679 NS00083463);METACYC:(CPD-693 CPD-7731);PLANTCYC:(CPD-7731 CPD-693);CHEBI:(62426 18743 62432 18657 28937 62429 62421 62071 62433 93815 22152 62431 37569 2365);KEGG:(C11060 C06082);DSSTox:(DTXSID0036766 DTXSID1030604 DTXSID401339737 DTXSID501033180 DTXSID701033205 DTXSID801033715);LOTUS:(Q332211 Q27109089 Q27109429 Q27131879 Q100145903 Q27165538 Q110176201 Q27103973);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JLIDBLDQVAYHNE-UHFFFAOYSA-N) 141599050110 265.144 414 6.906 731125765592015251 731117693913934322 3622 +1 1 0.131 0.131 -243.745 1.000 1.000 56.787 C17H27NO4 [M + H]+ C17H28NO4+ BQIPXWYNLPYNHW InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 Metipranolol CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O 3.222 86294915;86295060;73416484;31477;57185490 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00004058);HMDB:(HMDB0015345);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(31477);CHEBI:(6897 34845);KEGG:(C07915);MESH:(31477);PUBCHEM:(86294915 86295060 73416484 31477 57185490);DSSTox:(DTXSID4046078 DTXSID501126220 DTXSID80957866);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137560850798 310.202 414 6.908 731125767303291294 731117693955877366 3623 +1 1 0.043 0.043 -374.868 0.999 0.985 122.951 C24H31N5O8 [M + H]+ C24H32N5O8+ BJZXMNOHSFQKBS InChI=1S/C24H31N5O8/c30-19-15(8-36-24(34)28-17-13-2-1-12(6-13)16(17)23(32)33)37-22(20(19)31)29-10-27-18-14(25-9-26-21(18)29)5-11-3-4-35-7-11/h9-13,15-17,19-20,22,30-31H,1-8H2,(H,28,34)(H,32,33) (2S,3R)-3-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]methyl]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid C1CC2CC1C(C2NC(=O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)CC6CCOC6)O)O)C(=O)O 0.300 10279514 PUBCHEM:(10279514) 2 518.224 415 6.909 731125785951166995 731117694002014714 3624 +1 1 0.080 0.080 -377.115 0.990 0.983 45.376 C18H21NO6 [M + H]+ C18H22NO6+ QJRYPNZYBXWKEV InChI=1S/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21) N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(naphthalen-1-yloxy)oxan-3-yl]acetamide CC(=O)NC1C(C(C(OC1OC2=CC=CC3=CC=CC=C32)CO)O)O 1.000 124523747;124545996;124555398;96843563;6559245;51386902;51411508;51411509;51411510;4634589;92131229;25009610;71719052;1523700;112106;90207319 COCONUT:(CNP0330836);NORMAN:(NS00023215);CHEBI:(90331);SUPERNATURAL:(SN0307320);PUBCHEM:(124523747 124545996 124555398 96843563 6559245 51386902 51411508 51411509 51411510 4634589 92131229 25009610 71719052 1523700 112106 90207319);DSSTox:(DTXSID40145747);PUBMED:(null) 137442361442 348.144 415 6.909 731125768028905897 731117694090095106 3626 +1 1 0.540 0.540 -94.554 1.000 1.000 120.802 C11H14O5 [M + H]+ C11H15O5+ UVJGEUFORIIASL InChI=1S/C11H14O5/c1-13-8-5-7(6-12)9(14-2)11(16-4)10(8)15-3/h5-6H,1-4H3 2,3,4,5-tetramethoxybenzaldehyde COC1=C(C(=C(C(=C1)C=O)OC)OC)OC 1.300 639412 COCONUT:(CNP0078246);SUPERNATURAL:(SN0381154);MESH:(639412);PUBCHEM:(639412);PUBMED:(null) 3145798 227.092 415 6.909 731125771107525055 731117694048152062 3625 +1 1 0.833 0.833 -241.738 0.999 0.998 137.925 C42H50N6O10 [M + H]+ C42H51N6O10+ QJXKSSMXFDIKHR InChI=1S/C42H50N6O10/c43-20-2-1-3-34(45-40(55)35(22-26-6-14-30(50)15-7-26)46-38(53)33(44)21-25-4-12-29(49)13-5-25)39(54)47-36(23-27-8-16-31(51)17-9-27)41(56)48-37(42(57)58)24-28-10-18-32(52)19-11-28/h4-19,33-37,49-52H,1-3,20-24,43-44H2,(H,45,55)(H,46,53)(H,47,54)(H,48,56)(H,57,58) H-Tyr-Tyr-Lys-Tyr-Tyr-OH C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)N)O 2.622 23653253 PUBCHEM:(23653253) 2 799.367 415 6.917 731125991857941070 731117694136232454 3627 +1 1 0.206 0.429 -238.212 0.860 0.704 18.094 C24H32O9 [M + Na]+ C24H32NaO9+ UDNVBKBWANAIGZ InChI=1S/C24H32O9/c1-29-19-8-14(5-4-6-25)7-17-18(13-28)22(33-23(17)19)15-9-20(30-2)24(21(10-15)31-3)32-16(11-26)12-27/h7-10,16,18,22,25-28H,4-6,11-13H2,1-3H3 2-{4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)CO)OC)CCCO 1.100 14524442;71591634;11081087 COCONUT:(CNP0219216);SUPERNATURAL:(SN0367546);PUBCHEM:(14524442 71591634 11081087);LOTUS:(Q104402218 Q105270436) 271581186 487.194 415 6.918 731125786672587294 731117694178175498 3628 +1 1 0.994 0.994 -48.501 1.000 0.500 149.413 C24H32O9 [M + H3N + H]+ C24H36NO9+ YPDURONQNGLRCT InChI=1S/C24H32O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21-15(11-25)16(12-26)22(33-21)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,21-22,25-26H,11-12H2,1-6H3 [4-(Hydroxymethyl)-2,5-bis(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol COC1=CC(=CC(=C1OC)OC)C2C(C(C(O2)C3=CC(=C(C(=C3)OC)OC)OC)CO)CO 1.900 70372663 PUBCHEM:(70372663) 2 482.239 415 6.919 731125874492925615 731117694224312846 3629 +1 1 0.012 0.012 -832.666 1.000 0.999 112.365 C26H39NO9 [M + H]+ C26H40NO9+ JFCZKYSQJFCXMV InChI=1S/C26H39NO9/c1-7-17(4)14-25(5,34)22(31)21(30)23(32)27-20(16(2)3)24(33)36-18(26(6)15-35-26)12-10-8-9-11-13-19(28)29/h7-13,16,18,20-22,30-31,34H,14-15H2,1-6H3,(H,27,32)(H,28,29) 8-({3-methyl-2-[(1,2,3,4-tetrahydroxy-4,6-dimethyloct-6-en-1-ylidene)amino]butanoyl}oxy)-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid CC=C(C)CC(C)(C(C(C(=O)NC(C(C)C)C(=O)OC(C=CC=CC=CC(=O)O)C1(CO1)C)O)O)O 2.100 101065734;162916498;162916499 COCONUT:(CNP0185790);SUPERNATURAL:(SN0163772);PUBCHEM:(101065734 162916498 162916499);LOTUS:(Q105126612) 271581186 510.271 415 6.919 731125912795309997 731117694266255890 3630 +1 1 0.388 0.388 -213.827 1.000 1.000 140.267 C18H23NO5 [M + H]+ C18H24NO5+ BWUZSOPVYFYPMJ InChI=1S/C18H23NO5/c20-15-10-19(18(21)12-4-7-22-8-5-12)6-3-14(15)13-1-2-16-17(9-13)24-11-23-16/h1-2,9,12,14-15,20H,3-8,10-11H2 (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-3-ol C1CN(CC(C1C2=CC3=C(C=C2)OCO3)O)C(=O)C4CCOCC4 1.100 56720044 PUBCHEM:(56720044) 2 334.166 415 6.920 731125800778031795 731117694308198934 3631 +1 1 0.201 0.201 -187.292 1.000 0.333 187.124 C24H28O7 [M + H]+ C24H29O7+ GREXNYQXNKCQRC InChI=1S/C24H28O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-12H,1-8H3 3,4-Dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)furan CC1=C(OC(=C1C)C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC 4.900 10526542 PUBCHEM:(10526542) 2 429.192 415 6.920 731125790527152748 731117694350141978 3632 +1 1 0.991 0.991 -67.439 1.000 1.000 79.014 C24H32O9 [M - H2O + H]+ C24H31O8+ YPDURONQNGLRCT InChI=1S/C24H32O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21-15(11-25)16(12-26)22(33-21)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,21-22,25-26H,11-12H2,1-6H3 [4-(Hydroxymethyl)-2,5-bis(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol COC1=CC(=CC(=C1OC)OC)C2C(C(C(O2)C3=CC(=C(C(=C3)OC)OC)OC)CO)CO 1.900 70372663 PUBCHEM:(70372663) 2 447.202 415 6.920 731125812366893956 731117694396279326 3633 +1 1 0.036 0.036 -656.874 1.000 0.902 44.491 C29H34N2O10 [M + H]+ C29H35N2O10+ NLFAPZSBRVCHGP InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33) Tetraethyl 2,2'-(methylenebis(4,1-phenyleneiminocarbonyl))bismalonate CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC 5.100 93932 NORMAN:(NS00052919);PUBCHEM:(93932) 262146 571.230 416 6.938 731125788216091214 731117694488554022 3635 +1 1 0.027 0.027 -462.939 1.000 0.998 82.087 C29H34N2O10 [M + Na]+ C29H34N2NaO10+ NLFAPZSBRVCHGP InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33) Tetraethyl 2,2'-(methylenebis(4,1-phenyleneiminocarbonyl))bismalonate CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC 5.100 93932 NORMAN:(NS00052919);PUBCHEM:(93932) 262146 593.212 416 6.939 731125842452636944 731117694534691370 3636 +1 1 0.119 0.119 -290.568 1.000 1.000 97.826 C16H21NO5 [M + H]+ C16H22NO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 308.150 417 6.942 731125789306610265 731117694580828718 3637 +1 1 0.133 0.133 -258.914 1.000 1.000 218.793 C16H25NO3 [M + H]+ C16H26NO3+ GKCPDYHGDHCIJL InChI=1S/C16H25NO3/c1-3-10-16(19,13-6-4-5-7-13)15(18)20-14-8-11-17(2)12-9-14/h13-14,19H,4-9,11-12H2,1-2H3 N-Methyl-4-piperidyl cyclopentyl-(1-propynyl)glycolate CC#CC(C1CCCC1)(C(=O)OC2CCN(CC2)C)O 2.500 198289 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(198289);PUBCHEM:(198289);DSSTox:(DTXSID30967536) 137506062342 280.191 417 6.944 731125801751110346 731117694622771762 3638 +1 1 0.313 0.313 -190.201 0.998 0.938 68.813 C16H16N2O3 [M + H]+ C16H17N2O3+ OXXAVEWPQAMVRR InChI=1S/C16H16N2O3/c1-20-14-6-5-12(15(10-14)21-2)7-9-18-16(19)13-4-3-8-17-11-13/h3-11H,1-2H3,(H,18,19) N-[2-(2,4-dimethoxyphenyl)ethenyl]pyridine-3-carboxamide COC1=CC(=C(C=C1)C=CNC(=O)C2=CN=CC=C2)OC 2.100 85548477 COCONUT:(CNP0237101);SUPERNATURAL:(SN0278126);PUBCHEM:(85548477);LOTUS:(Q105203015 Q105203016) 271581186 285.124 417 6.945 731125808331973433 731117694664714806 3639 +1 1 0.118 0.118 -467.432 1.000 0.974 197.678 C28H42O14 [M + H]+ C28H43O14+ PFSFXJSOGDCTSL InChI=1S/C28H42O14/c1-11-5-6-13(19(11)26(36)38-4)15(8-29)25(35)40-17-7-14-16(24(34)37-3)10-39-27(20(14)12(17)2)42-28-23(33)22(32)21(31)18(9-30)41-28/h10-15,17-23,27-33H,5-9H2,1-4H3 Asperuloide C CC1CCC(C1C(=O)OC)C(CO)C(=O)OC2CC3C(C2C)C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O 0.200 21586561;163003946;163003947;11082572;73806733 COCONUT:(CNP0278018);TeroMol:(TKC186737 TKC021861);SUPERNATURAL:(SN0284185);MESH:(21586561);PUBCHEM:(21586561 163003946 163003947 11082572 73806733);LOTUS:(Q105207947 Q105207949);PUBMED:(null);KNAPSACK:(PFSFXJSOGDCTSL-UHFFFAOYSA-N) 279969878 603.266 417 6.945 731125826048713771 731117694706657850 3640 +1 1 0.110 0.110 -372.623 1.000 0.999 152.161 C29H31NO7 [M + H]+ C29H32NO7+ PYOFNGXHJPGGIN InChI=1S/C29H31NO7/c1-6-36-25-15-20-16-27(31)30(21-11-8-18(9-12-21)29(32)35-5)28(22(20)17-26(25)37-7-2)19-10-13-23(33-3)24(14-19)34-4/h8-15,17,28H,6-7,16H2,1-5H3 methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)OC)C4=CC(=C(C=C4)OC)OC)OCC 4.600 1753063;1753064;3710965 COCONUT:(CNP0377305);SUPERNATURAL:(SN0298611);PUBCHEM:(1753063 1753064 3710965) 3145730 506.218 417 6.947 731126008270252785 731117694748600894 3641 +1 1 0.296 0.296 -237.859 1.000 1.000 68.637 C19H30N2O6 [M + H]+ C19H31N2O6+ GVQFAHSSITXNKA InChI=1S/C19H30N2O6/c1-19(2,3)27-18(23)20-9-7-8-16(22)21-12-13-10-14(24-4)17(26-6)15(11-13)25-5/h10-11H,7-9,12H2,1-6H3,(H,20,23)(H,21,22) tert-butyl N-[4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butyl]carbamate CC(C)(C)OC(=O)NCCCC(=O)NCC1=CC(=C(C(=C1)OC)OC)OC 1.900 9483463 PUBCHEM:(9483463) 2 383.218 417 6.947 731125844084221233 731117694794738242 3642 +1 1 0.043 0.043 -295.698 1.000 0.999 46.126 C17H23NO6 [M + Na]+ C17H23NNaO6+ VEPJDXJBPAPOJL InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3 Ethyl 3-(((benzyloxy)carbonyl)-(2-ethoxy-2-oxoethyl)amino)propanoate CCOC(=O)CCN(CC(=O)OCC)C(=O)OCC1=CC=CC=C1 2.100 54758795 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(54758795);DSSTox:(DTXSID80716536) 137506062338 360.142 417 6.947 731126305935816262 731117694836681286 3643 +1 1 0.361 0.491 -88.106 1.000 1.000 191.724 C12H14O4 [M + H]+ C12H15O4+ XKCIPTFOQRVXGG InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4-6H,7H2,1-3H3 4,7-dimethoxy-5-(prop-1-en-1-yl)-2H-1,3-benzodioxole CC=CC1=CC(=C2C(=C1OC)OCO2)OC 2.700 53397165;15559838;97106831 COCONUT:(CNP0269607);SUPERNATURAL:(SN0432373);MESH:(15559838);PUBCHEM:(53397165 15559838 97106831);DSSTox:(DTXSID401318670 DTXSID40694346);LOTUS:(Q82623424 Q105329407);PUBMED:(null) 137710534726 223.097 417 6.949 731125807883182894 731117694878624330 3644 +1 1 0.629 0.629 -133.862 1.000 1.000 68.472 C17H23NO6 [M + H]+ C17H24NO6+ ITYWNCGVGQSRSK InChI=1S/C17H23NO6/c1-22-13-9-11(10-14(23-2)16(13)24-3)6-7-15(19)18-8-4-5-12(18)17(20)21/h9-10,12H,4-8H2,1-3H3,(H,20,21) 1-[3-(3,4,5-Trimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCCC2C(=O)O 1.600 69550415;119370746;18624656 PUBCHEM:(69550415 119370746 18624656) 2 338.161 417 6.949 731125806859772688 731117694920567374 3645 +1 1 0.165 0.165 -73.074 1.000 1.000 186.322 C15H22O [M + H]+ C15H23O+ KXSUIPOSVGSLQP InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3 Buddledin D CC1=CCCC(=C)C2CC(C2CC1=O)(C)C 3.500 5352041;5352042;5384208;162849510;5897944;329720;164511854 COCONUT:(CNP0111458);NORMAN:(NS00093981 NS00093982);TeroMol:(TKC161904 TKC036373 TKC151583 TKC036375);SUPERNATURAL:(SN0198266);PUBCHEM:(5352041 5352042 5384208 162849510 5897944 329720 164511854);LOTUS:(Q104249950 Q105147497 Q27896271);PUBMED:(null);KNAPSACK:(KXSUIPOSVGSLQP-UHFFFAOYSA-N) 280232018 219.175 418 6.960 731125807832851239 731117694958316114 3646 +1 1 0.218 0.218 -164.575 1.000 0.998 109.603 C20H29NO11 [M + H]+ C20H30NO11+ PQTQIHNFBWTMFW InChI=1S/C20H29NO11/c1-9(24)21-13-18(32-20-17(28)16(27)14(25)11(7-22)31-20)15(26)12(8-23)30-19(13)29-10-5-3-2-4-6-10/h2-6,11-20,22-23,25-28H,7-8H2,1H3,(H,21,24) Padgg CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)CO)O)OC3C(C(C(C(O3)CO)O)O)O -1.800 14076982;189808;68980295 MESH:(189808);PUBCHEM:(14076982 189808 68980295);DSSTox:(DTXSID70995691);PUBMED:(null) 137438953542 460.182 418 6.965 731125807040127771 731117694996064854 3647 +1 2 0.129 0.129 -183.568 0.369 0.337 27.148 C14H13N7O2 [M + H]+ C14H14N7O2+ OSYSFOFKQDNPGP InChI=1S/C14H13N7O2/c15-11-10-12(21-14(16)20-11)18-6-9(19-10)5-17-8-3-1-7(2-4-8)13(22)23/h1-4,6,17H,5H2,(H,22,23)(H4,15,16,18,20,21) 4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoic acid C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N 0.200 169748 COCONUT:(CNP0147249);SUPERNATURAL:(SN0274465);MESH:(169748);PUBCHEM:(169748);DSSTox:(DTXSID30189675 DTXSID30394646 DTXSID80976092);PUBMED 137442099270 312.121 418 6.968 731125812090069863 731117695075756638 3649 +1 1 0.378 0.378 -281.551 1.000 1.000 61.531 C17H23NO5 [M + H]+ C17H24NO5+ CFWSXPAGLLKPMX InChI=1S/C17H23NO5/c1-21-14-5-4-12(10-15(14)22-2)11-16(19)18-8-6-13(7-9-18)17(20)23-3/h4-5,10,13H,6-9,11H2,1-3H3 1-[2-(3,4-Dimethoxyphenyl)-1-oxoethyl]-4-piperidinecarboxylic acid methyl ester COC1=C(C=C(C=C1)CC(=O)N2CCC(CC2)C(=O)OC)OC 1.600 884355 CHEBI:(121036);PUBCHEM:(884355);PUBMED:(null) 98 322.166 418 6.968 731125846047155527 731117695033813594 3648 +1 2 0.183 0.183 -83.640 0.435 0.169 56.752 C10H18N4O2 [M + Na]+ C10H18N4NaO2+ KZHWLSPKSZEOSJ InChI=1S/C10H18N4O2/c1(11-13-3-7-15-8-4-13)2-12-14-5-9-16-10-6-14/h1-2H,3-10H2 N,N'-Dimorpholinoethanediimine C1COCCN1N=CC=NN2CCOCC2 0.300 101481334;91698913 PUBCHEM:(101481334 91698913) 2 249.132 418 6.970 731125847942980981 731117695121893986 3650 +1 1 0.442 0.442 -189.154 1.000 0.595 92.077 C21H39NO10 [M + H]+ C21H40NO10+ XGQRENJZFHUKLM InChI=1S/C21H39NO10/c1-3-4-5-6-27-7-8-28-9-10-29-11-12-30-13-14-31-21-18(22-16(2)24)20(26)19(25)17(15-23)32-21/h3,17-21,23,25-26H,1,4-15H2,2H3,(H,22,24) 1-O-[2-[2-[2-[2-(4-Pentenyloxy)ethoxy]ethoxy]ethoxy]ethyl]-N-acetyl-beta-D-glucosamine CC(=O)NC1C(C(C(OC1OCCOCCOCCOCCOCCCC=C)CO)O)O -1.200 101583214 PUBCHEM:(101583214) 2 466.265 418 6.974 731125847531939176 731117695163837030 3651 +1 1 0.651 0.651 -134.360 1.000 1.000 68.365 C14H17NO3 [M + H]+ C14H18NO3+ UBJDFKYEOFOQTO InChI=1S/C14H17NO3/c1-17-13-4-2-12(3-5-13)14(16)6-7-15-8-10-18-11-9-15/h2-7H,8-11H2,1H3 (Z)-1-(4-methoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one COC1=CC=C(C=C1)C(=O)C=CN2CCOCC2 1.600 877844;2230978;2877901 CHEBI:(113162);PUBCHEM:(877844 2230978 2877901);PUBMED:(null) 98 248.128 419 6.976 731125812891181978 731117695205780074 3652 +1 1 0.380 0.380 -202.492 1.000 1.000 67.231 C16H19NO4 [M + H]+ C16H20NO4+ JFQIRPPMTWPZLI InChI=1S/C16H19NO4/c1-11-8-17(9-12(2)21-11)16(18)6-4-13-3-5-14-15(7-13)20-10-19-14/h3-7,11-12H,8-10H2,1-2H3 (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one CC1CN(CC(O1)C)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.283 7111679;5731099;742798;92915311;92915312;1344569;2904383 SUPERNATURAL:(SN0164172);PUBCHEM:(7111679 5731099 742798 92915311 92915312 1344569 2904383);PUBMED:(null) 1048642 290.139 419 6.985 731125813771985840 731117695251917422 3653 +1 1 0.082 0.082 -678.349 0.994 0.994 76.922 C38H41NO11 [M + H]+ C38H42NO11+ WORGEWUXYJGAQP InChI=1S/C38H41NO11/c1-22-32(24-11-16-29-31(20-24)45-18-8-17-44-29)33(40)27-15-14-26(21-30(27)46-22)47-34(41)28(39-35(42)49-37(2,3)4)19-23-9-12-25(13-10-23)48-36(43)50-38(5,6)7/h9-16,20-21,28H,8,17-19H2,1-7H3,(H,39,42) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanoate CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C(CC3=CC=C(C=C3)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C4=CC5=C(C=C4)OCCCO5 7.200 17577115;124586499;3744101 COCONUT:(CNP0215564);SUPERNATURAL:(SN0415885);PUBCHEM:(17577115 124586499 3744101) 3145730 688.276 419 6.987 731125825503454228 731117695289666162 3654 +1 1 0.232 0.232 -250.743 1.000 1.000 78.828 C15H19NO4 [M + H]+ C15H20NO4+ GROWANOZUCHFOI InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17) 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2 2.700 85158775;10492770 COCONUT:(CNP0288099);SUPERNATURAL:(SN0113511);PUBCHEM:(85158775 10492770) 3145730 278.139 419 6.989 731125808701072196 731117695327414902 3655 +1 1 0.397 0.397 -226.931 0.999 0.927 32.221 C16H21NO4 [M + Na]+ C16H21NNaO4+ STOSCTZEMODUNK InChI=1S/C16H21NO4/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12/h5-10,13H,1,11H2,2-4H3,(H,17,19) (S)-2-(tert-Butoxycarbonylamino)-3-butenoic acid benzyl ester CC(C)(C)OC(=O)NC(C=C)C(=O)OCC1=CC=CC=C1 3.200 129320225;11300784;72790463 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(129320225 11300784 72790463) 67108866 314.137 419 6.990 731125849662645643 731117695402912382 3657 +1 1 0.136 0.136 -258.165 1.000 1.000 99.485 C15H19NO4 [M + Na]+ C15H19NNaO4+ TZXHQWBYPAYWEV InChI=1S/C15H19NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9,13,17H,5-8,10-11H2 1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-butene-3-ol C1COCCN1CC(C=CC2=CC3=C(C=C2)OCO3)O 1.200 6434909;47971;24840261 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434909 47971 24840261) 67108866 300.121 419 6.990 731125830121383021 731117695440661122 3658 +1 1 0.033 0.033 -481.602 0.999 0.838 60.134 C23H29NO9 [M + H]+ C23H30NO9+ DSUSABDLTYJUKQ InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2,4,10-11,13,15-17,19-20,22,25-28H,3,5-8H2,1H3,(H,29,30) Dihydroisomorphine-6-glucuronide CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)OC6C(C(C(C(O6)C(=O)O)O)O)O -1.800 101085584;9825634;53777337;129627783;10004587;131770045;71449104 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0061137);BloodExposome:(53777337);PUBCHEM:(101085584 9825634 53777337 129627783 10004587 131770045 71449104);DSSTox:(DTXSID801018775);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493479498 464.192 420 6.994 731125859976439291 731117695478409862 3659 +1 1 0.232 0.232 -250.344 1.000 1.000 82.779 C16H19NO6 [M + H]+ C16H20NO6+ XUPSCTMGCXAJGL InChI=1S/C16H19NO6/c1-11(18)23-16-13(20-2)9-12(10-14(16)21-3)5-6-15(19)17-7-4-8-22-17/h5-6,9-10H,4,7-8H2,1-3H3 2-[3-[4-(Acetoxy)-3,5-dimethoxyphenyl]-1-oxo-2-propenyl]isoxazolidine CC(=O)OC1=C(C=C(C=C1OC)C=CC(=O)N2CCCO2)OC 1.700 6434069;34801 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434069 34801) 67108866 322.129 420 6.995 731125813193171877 731117695520352906 3660 +1 1 0.081 0.081 -650.092 0.998 0.496 88.012 C38H42N2O11 [M + H]+ C38H43N2O11+ QEPLBFUUNONBGE InChI=1S/C38H42N2O11/c1-21-13-29(43)27-14-24-15-31(51-48-20-38(47,36(46)33(45)30(44)19-41)16-22-7-9-26(42)10-8-22)37(2,25-5-3-4-6-25)50-34(24)32(35(27)49-21)40-17-23-11-12-39-28(23)18-40/h7-14,17-18,25,30-31,33,36,41,44-47H,3-6,15-16,19-20H2,1-2H3/p+1 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C4CCCC4)OOCC(CC5=CC=C(C=C5)O)(C(C(C(CO)O)O)O)O)[N+]6=CC7=NC=CC7=C6 3.934 SUPERNATURAL:(SN0303303) 1048576 703.288 420 6.996 731125874576811708 731117695558101646 3661 +1 1 0.031 0.031 -233.366 0.499 0.497 10.378 C12H11N7O [M + H]+ C12H12N7O+ QNJVMSASTUDLGC InChI=1S/C12H11N7O/c13-9-7(5-1-3-6(20)4-2-5)16-8-10(14)18-12(15)19-11(8)17-9/h1-4,20H,(H6,13,14,15,17,18,19) 4-Hydroxy Triamterene C1=CC(=CC=C1C2=NC3=C(N=C(N=C3N=C2N)N)N)O 0.342 136242393;71046 PUBCHEMANNOTATIONBIO;NORMAN:(NS00115964);HMDB:(HMDB0246440);BloodExposome:(71046);MESH:(71046);PUBCHEM:(136242393 71046);DSSTox:(DTXSID00876722);PUBCHEMANNOTATIONDRUG;PUBMED 137493741646 270.111 420 6.996 731125810777252699 731117695600044690 3662 +1 1 0.257 0.257 -286.282 1.000 1.000 163.650 C15H17NO5 [M + H]+ C15H18NO5+ SETZGALTVSOSTO InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20) 1-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O 1.500 7097591;7097592;71963909;71965077;44667212;11876984;11876985 COCONUT:(CNP0212961);SUPERNATURAL:(SN0343527);PUBCHEM:(7097591 7097592 71963909 71965077 44667212 11876984 11876985) 3145730 292.119 420 7.001 731125830507259000 731117695637793430 3663 +1 1 0.152 0.176 -311.644 1.000 0.984 73.690 C17H21NO6 [M + H]+ C17H22NO6+ TWVZXTDCLIKEGE InChI=1S/C17H21NO6/c1-10-11-5-6-13(22-2)16(23-3)15(11)24-17(21)12(10)9-14(20)18-7-4-8-19/h5-6,19H,4,7-9H2,1-3H3,(H,18,20) 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)acetamide CC1=C(C(=O)OC2=C1C=CC(=C2OC)OC)CC(=O)NCCCO 0.700 4868951 COCONUT:(CNP0355369);SUPERNATURAL:(SN0362183);PUBCHEM:(4868951) 3145730 336.145 420 7.007 731125815932052422 731117695679736474 3664 +1 1 0.299 0.299 -26.445 1.000 0.995 34.859 C21H36O10 [M + Na]+ C21H36NaO10+ IEGFOTASSBZIBZ InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3 Kenposide A CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C)C -0.800 20839722;162979765;162979766;6439502;6442231;6443689;10253091;10388962;131752681;139291889;73717656;68983371;68986677 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0039573);TeroMol:(TKC019378 TKC019404 TKC080323 TKC129983 TKC122561 TKC182750 TKC019405);SUPERNATURAL:(SN0143286);MESH:(6439502 6443689 10253091 10388962 131752681);FooDB:(FDB019195);PUBCHEM:(20839722 162979765 162979766 6439502 6442231 6443689 10253091 10388962 131752681 139291889 73717656 68983371 68986677);COCONUT:(CNP0251811);METACYC:(CPD-14731);PLANTCYC:(CPD-14731);CHEBI:(168944);DSSTox:(DTXSID001313997);LOTUS:(Q115946968 Q105111749 Q105111754 Q105111751 Q105111755 Q105111747 Q105111753 Q105111748);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(IEGFOTASSBZIBZ-UHFFFAOYSA-N) 138306259070 471.221 421 7.009 731125825553785886 731117695717485214 3665 +1 1 0.350 0.350 -173.757 1.000 1.000 64.542 C18H23NO6 [M + H]+ C18H24NO6+ FWDZGIKARBSCIK InChI=1S/C18H23NO6/c1-22-14-10-13(11-15(23-2)18(14)24-3)6-7-17(21)25-12-16(20)19-8-4-5-9-19/h6-7,10-11H,4-5,8-9,12H2,1-3H3 (2-Oxo-2-pyrrolidin-1-ylethyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC(=O)N2CCCC2 2.100 72095199;2534438 PUBCHEM:(72095199 2534438);PUBMED:(null) 66 350.160 421 7.012 731125822424835047 731117695755233954 3666 +1 1 0.084 0.084 -175.772 1.000 1.000 63.679 C17H21N3O4 [M + H]+ C17H22N3O4+ CILCRCGSGNKIRT InChI=1S/C17H21N3O4/c21-16(13-2-3-13)18-17(22)20-7-5-19(6-8-20)10-12-1-4-14-15(9-12)24-11-23-14/h1,4,9,13H,2-3,5-8,10-11H2,(H,18,21,22) 4-(1,3-benzodioxol-5-ylmethyl)-N-(cyclopropanecarbonyl)piperazine-1-carboxamide C1CC1C(=O)NC(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4 0.900 110866196 PUBCHEM:(110866196) 2 332.161 421 7.014 731125835141964987 731117695797176998 3667 +1 1 0.396 0.396 -154.204 1.000 0.352 137.638 C22H30O7 [M + H3N + H]+ C22H34NO7+ QEJZFXVHMHTOSN InChI=1S/C22H30O7/c1-26-18-7-5-14(9-20(18)28-3)22(17(13-25)16(11-23)12-24)15-6-8-19(27-2)21(10-15)29-4/h5-10,16-17,22-25H,11-13H2,1-4H3 Feddeiphenol A COC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)OC)OC)C(CO)C(CO)CO)OC 2.000 76187193;54753843 COCONUT:(CNP0158522);SUPERNATURAL:(SN0303150);PUBCHEM:(76187193 54753843);LOTUS:(Q105219253) 271581186 424.234 421 7.015 731125861243119117 731117695839120042 3668 +1 1 0.358 0.358 -166.983 1.000 0.996 162.448 C22H30O7 [M + H]+ C22H31O7+ SYAQUKRBBRLVBT InChI=1S/C22H30O7/c1-12(7-14-8-16(23)21(28-5)18(9-14)26-3)13(2)20(25)15-10-17(24)22(29-6)19(11-15)27-4/h8-13,20,23-25H,7H2,1-6H3 5-[1-hydroxy-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)C(C2=CC(=C(C(=C2)OC)OC)O)O 3.800 101845617;162845702 COCONUT:(CNP0106835);SUPERNATURAL:(SN0358394);PUBCHEM:(101845617 162845702);LOTUS:(Q105263449) 271581186 407.207 421 7.015 731125823897035774 731117695881063086 3669 +1 1 0.065 0.088 -352.320 1.000 1.000 164.478 C27H26O6 [M + H]+ C27H27O6+ KSASGEDCUMBJKG InChI=1S/C27H26O6/c1-16-6-7-17(2)19(10-16)15-32-20-8-9-21-22(14-20)33-23(26(21)28)11-18-12-24(29-3)27(31-5)25(13-18)30-4/h6-14H,15H2,1-5H3 6-[(2,5-dimethylphenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one CC1=CC(=C(C=C1)C)COC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 5.700 1805947;3704117 COCONUT:(CNP0379342);SUPERNATURAL:(SN0193864);PUBCHEM:(1805947 3704117) 3145730 447.181 421 7.017 731125868155332159 731117695918811826 3670 +1 1 0.535 0.535 -178.941 1.000 1.000 165.741 C22H30O7 [M - H2O + H]+ C22H29O6+ SYAQUKRBBRLVBT InChI=1S/C22H30O7/c1-12(7-14-8-16(23)21(28-5)18(9-14)26-3)13(2)20(25)15-10-17(24)22(29-6)19(11-15)27-4/h8-13,20,23-25H,7H2,1-6H3 5-[1-hydroxy-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)C(C2=CC(=C(C(=C2)OC)OC)O)O 3.800 101845617;162845702 COCONUT:(CNP0106835);SUPERNATURAL:(SN0358394);PUBCHEM:(101845617 162845702);LOTUS:(Q105263449) 271581186 389.197 421 7.017 731125847020234066 731117695960754870 3671 +1 1 0.092 0.092 -438.375 0.960 0.952 58.461 C30H30N2O7 [M + H]+ C30H31N2O7+ CUADMYMMZWFUCY InChI=1S/C30H30N2O7/c1-20(32(19-28(33)34)30(35)39-26-15-13-24(36-3)14-16-26)22-9-11-25(12-10-22)37-18-17-27-21(2)38-29(31-27)23-7-5-4-6-8-23/h4-16,20H,17-19H2,1-3H3,(H,33,34) 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)(114C)ethoxy]phenyl](114C)ethyl]amino]acetic acid CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C(C)N(CC(=O)O)C(=O)OC4=CC=C(C=C4)OC 5.600 118753128;9914951;9958653;6451147 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0256209);BloodExposome:(6451147 9914951);MESH:(6451147);PUBCHEM:(118753128 9914951 9958653 6451147);DSSTox:(DTXSID20186830);PUBCHEMANNOTATIONDRUG;PUBMED 137493479502 531.214 421 7.017 731125826413618240 731117695998503610 3672 +1 1 0.438 0.470 -156.197 1.000 0.785 77.288 C15H15NO2 [M + H]+ C15H16NO2+ JZUOCQXDQFRPAF InChI=1S/C15H15NO2/c17-14(12-7-3-1-4-8-12)11-16-15(18)13-9-5-2-6-10-13/h1-10,14,17H,11H2,(H,16,18) (S)-N-Benzoyl-2-Hydroxy-2-Phenylethylamine C1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2)O 2.000 6542363;744627;458553 COCONUT:(CNP0105790);SUPERNATURAL:(SN0179808);PUBCHEM:(6542363 744627 458553);LOTUS:(Q104403089 Q105137592);PUBMED;KNAPSACK:(JZUOCQXDQFRPAF-UHFFFAOYSA-N) 271581266 242.118 421 7.017 731125832306615427 731117696036252350 3673 +1 1 0.492 0.492 -145.533 0.991 0.780 28.733 C22H30O7 [M + Na]+ C22H30NaO7+ SYAQUKRBBRLVBT InChI=1S/C22H30O7/c1-12(7-14-8-16(23)21(28-5)18(9-14)26-3)13(2)20(25)15-10-17(24)22(29-6)19(11-15)27-4/h8-13,20,23-25H,7H2,1-6H3 5-[1-hydroxy-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)C(C2=CC(=C(C(=C2)OC)OC)O)O 3.800 101845617;162845702 COCONUT:(CNP0106835);SUPERNATURAL:(SN0358394);PUBCHEM:(101845617 162845702);LOTUS:(Q105263449) 271581186 429.189 421 7.017 731125870374119020 731117696074001090 3674 +1 2 0.076 0.076 -161.258 0.236 0.253 40.699 C25H22N6O2 [M + H]+ C25H23N6O2+ ODUHHTDMDBDVMQ InChI=1S/C25H22N6O2/c1-15-8-7-9-18-14-20(30(25(33)21(15)18)19-10-5-4-6-11-19)16(2)28-24(32)22-17(3)29-31-23(22)26-12-13-27-31/h4-14,16H,1-3H3,(H,28,32) 7-methyl-N-[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-b][1,2,4]triazine-8-carboxamide CC1=C2C(=CC=C1)C=C(N(C2=O)C3=CC=CC=C3)C(C)NC(=O)C4=C5N=CC=NN5N=C4C 3.000 159964785 PUBCHEM:(159964785) 2 439.187 421 7.018 731125828133282903 731117696115944134 3675 +1 2 0.136 0.136 -285.333 0.104 0.115 37.568 C25H22N6O3 [M - H2O + Na]+ C25H20N6NaO2+ LXWXQRLCBZDGSZ InChI=1S/C25H22N6O3/c1-15-12-16(27-25(33)23-18-6-4-5-7-21(18)30(2)29-23)8-10-20(15)28-24(32)19-13-26-31-14-17(34-3)9-11-22(19)31/h4-14H,1-3H3,(H,27,33)(H,28,32) N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide CC1=C(C=CC(=C1)NC(=O)C2=NN(C3=CC=CC=C32)C)NC(=O)C4=C5C=CC(=CN5N=C4)OC 3.100 139209093 PUBCHEMANNOTATIONBIO;PUBCHEM:(139209093);PUBMED 16777282 459.153 421 7.018 731125872077006468 731117696149498570 3676 +1 1 0.037 0.058 -325.724 1.000 0.907 75.264 C24H37NO7 [M + H]+ C24H38NO7+ GWXXQQUUDNKHAL InChI=1S/C24H37NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h6-7,12-20,26-29H,5,8-11H2,1-4H3 11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-ene-4,8,9,16-tetrol CCN1CC2(C=CC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)COC -1.300 14168282;162847375 COCONUT:(CNP0108791);TeroMol:(TKC161614);SUPERNATURAL:(SN0117553);PUBCHEM:(14168282 162847375);LOTUS:(Q105022889) 279969794 452.265 421 7.018 731125879547062015 731117696191441614 3677 +1 1 0.092 0.092 -402.420 1.000 1.000 98.782 C18H25NO5 [M + H]+ C18H26NO5+ KDFFHQWIQPWMSY InChI=1S/C18H25NO5/c1-19-4-3-10-5-13(21)18(22-2)16(17(10)19)12-7-15-14(23-9-24-15)6-11(12)8-20/h6-7,10,13,16-18,20-21H,3-5,8-9H2,1-2H3 7-[6-(hydroxymethyl)-2H-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-octahydro-1H-indol-5-ol CN1CCC2C1C(C(C(C2)O)OC)C3=CC4=C(C=C3CO)OCO4 0.800 162912438;162912439;162912440 COCONUT:(CNP0181390);SUPERNATURAL:(SN0182432);PUBCHEM:(162912438 162912439 162912440) 3145730 336.181 421 7.018 731125837339780316 731117696229190354 3678 +1 1 0.023 0.023 -486.993 0.997 0.953 44.752 C24H26N2O7 [M + H]+ C24H27N2O7+ VOHFPFMHDXIAOK InChI=1S/C24H26N2O7/c1-31-19(28)16-14-22-9-8-18(27)25(22)13-12-23(20(29)32-2)15-6-4-5-7-17(15)26(21(30)33-3)24(16,23)11-10-22/h4-9,16H,10-14H2,1-3H3 Lapidilectam COC(=O)C1CC23CCC14C(CCN2C(=O)C=C3)(C5=CC=CC=C5N4C(=O)OC)C(=O)OC 1.300 21592343;53356000;134716666;134956197;137628557;162946748;162946749;162946750;73809319 COCONUT:(CNP0217292);CHEBI:(68092 68088 141909);SUPERNATURAL:(SN0395697);MESH:(53356000);PUBCHEM:(21592343 53356000 134716666 134956197 137628557 162946748 162946749 162946750 73809319);LOTUS:(Q27136582 Q105290183 Q27136578 Q105290185);GNPS:(CCMSLIB00004679991);PUBMED:(null);KNAPSACK:(VOHFPFMHDXIAOK-UHFFFAOYSA-N) 271585398 455.182 421 7.019 731125833166447781 731117696266939094 3679 +1 1 0.049 0.049 -210.959 1.000 1.000 31.157 C24H24N2O6 [M + H]+ C24H25N2O6+ IFBXZGNMQKYVQK InChI=1S/C24H24N2O6/c1-3-31-23(29)15-13-21(27)25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)26-22(28)14-16-24(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,28) ethyl 3-{[2'-(4-ethoxy-4-oxobut-2-enamido)-[1,1'-biphenyl]-2-yl]carbamoyl}prop-2-enoate CCOC(=O)C=CC(=O)NC1=CC=CC=C1C2=CC=CC=C2NC(=O)C=CC(=O)OCC 2.800 5730500;2899452 COCONUT:(CNP0009921);SUPERNATURAL:(SN0143948);PUBCHEM:(5730500 2899452);PUBMED:(null) 3145794 437.172 421 7.019 731125836651914449 731117696304687834 3680 +1 1 0.067 0.067 -358.055 1.000 0.882 68.594 C24H24N2O7 [M + H]+ C24H25N2O7+ NFBXJAYFPJYHPU InChI=1S/C24H24N2O7/c1-3-30-24(29)15(2)33-19-6-4-5-18-17(19)9-10-26(23(18)28)13-22(27)25-12-16-7-8-20-21(11-16)32-14-31-20/h4-11,15H,3,12-14H2,1-2H3,(H,25,27) ethyl (2S)-2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NCC3=CC4=C(C=C3)OCO4 2.800 4289057;2149513;2149514 PUBCHEMANNOTATIONBIO;PUBCHEM:(4289057 2149513 2149514);PUBMED 16777282 453.167 421 7.022 731125832981898394 731117696346630878 3681 +1 1 0.091 0.091 -362.032 1.000 1.000 172.399 C28H40O14 [M + H]+ C28H41O14+ LDCUOIIZWAZAED InChI=1S/C28H40O14/c1-11-16(33)9-18(38-13(3)30)26(7)19(11)21(40-15(5)32)28(36)23(41-24(34)27(28,8)35)22-25(6,42-22)10-17(37-12(2)29)20(26)39-14(4)31/h11,16-23,33,35-36H,9-10H2,1-8H3 Excavatoid D CC1C(CC(C2(C1C(C3(C(C4C(O4)(CC(C2OC(=O)C)OC(=O)C)C)OC(=O)C3(C)O)O)OC(=O)C)C)OC(=O)C)O -0.200 74964644;44246247 COCONUT:(CNP0287149);TeroMol:(TKC007459);SUPERNATURAL:(SN0202265);PUBCHEM:(74964644 44246247) 11534338 601.250 421 7.022 731125857082369497 731117696384379618 3682 +1 1 0.116 0.116 -125.160 1.000 1.000 206.618 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 421 7.025 731125910240978828 731117696422128358 3683 +1 4 0.067 0.083 -419.440 0.155 0.019 117.364 C32H41N3O8 [M + Na]+ C32H41N3NaO8+ MROXPMGDKBAOJZ InChI=1S/C32H41N3O8/c1-18(2)11-13-41-28-26-21-10-9-20(40-6)15-23(21)34-25(14-19(3)17-36)42-43-31(4,5)16-24(27(26)34)35-29(37)22-8-7-12-33(22)30(38)32(28,35)39/h9-11,14-15,22,24-25,28,36,39H,7-8,12-13,16-17H2,1-6H3 25-Hydroxyfumitremorgin A CC(=CCOC1C2=C3C(CC(OOC(N3C4=C2C=CC(=C4)OC)C=C(C)CO)(C)C)N5C1(C(=O)N6CCCC6C5=O)O)C 2.600 162815562;139590184;132498834 COCONUT:(CNP0072863);SUPERNATURAL:(SN0233512);PUBCHEM:(162815562 139590184 132498834) 3145730 618.277 422 7.025 731125841571833066 731117696459877098 3684 +1 1 0.976 0.976 -55.431 1.000 0.949 45.014 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.129 422 7.027 731125874895578824 731117696497625838 3685 +1 2 0.092 0.092 -270.387 0.292 0.289 39.416 C12H22ClNO7 [M + H]+ C12H23ClNO7+ WFEKKWDRJPGTBV InChI=1S/C12H22ClNO7/c1-7(16)14-9-11(18)10(17)8(6-15)21-12(9)20-5-4-19-3-2-13/h8-12,15,17-18H,2-6H2,1H3,(H,14,16) N-{2-[2-(2-chloroethoxy)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide CC(=O)NC1C(C(C(OC1OCCOCCCl)CO)O)O -1.600 124723497;124723498;124723499;6567985;100462255;3123305;1747983;25826585;11873211;11901028;11901029;11901030 COCONUT:(CNP0365529);SUPERNATURAL:(SN0408617);PUBCHEM:(124723497 124723498 124723499 6567985 100462255 3123305 1747983 25826585 11873211 11901028 11901029 11901030);DSSTox:(DTXSID201162035) 137442099202 328.116 422 7.031 731125841953514746 731117696535374578 3686 +1 1 0.102 0.102 -406.087 1.000 1.000 51.563 C18H26N2O5 [M + H]+ C18H27N2O5+ RDRQLSXDIKWLQP InChI=1S/C18H26N2O5/c1-13(2)12-25-15-7-5-14(6-8-15)18(24)20-11-9-16(21)19-10-3-4-17(22)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,21)(H,20,24)(H,22,23) 4-(3-{[4-(2-methylpropoxy)phenyl]formamido}propanamido)butanoic acid CC(C)COC1=CC=C(C=C1)C(=O)NCCC(=O)NCCCC(=O)O 1.600 4594103;7075356 COCONUT:(CNP0316575);SUPERNATURAL:(SN0322556);PUBCHEM:(4594103 7075356) 3145730 351.192 422 7.034 731125912682063778 731117696573123318 3687 +1 1 0.033 0.033 -586.456 0.985 0.938 23.350 C32H32N4O6 [M + H]+ C32H33N4O6+ KLDQPLAVLABVGM InChI=1S/C32H32N4O6/c33-29(38)14-26(21-5-3-7-24(12-21)41-19-23-6-1-2-10-34-23)32-31(40)28(37)13-25(42-32)18-35-15-20-11-22(17-35)27-8-4-9-30(39)36(27)16-20/h1-10,12-13,20,22,26,40H,11,14-19H2,(H2,33,38) 3-[3-hydroxy-4-oxo-6-({6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}methyl)-4H-pyran-2-yl]-3-{3-[(pyridin-2-yl)methoxy]phenyl}propanamide C1C2CN(CC1C3=CC=CC(=O)N3C2)CC4=CC(=O)C(=C(O4)C(CC(=O)N)C5=CC(=CC=C5)OCC6=CC=CC=N6)O 1.200 163064731;129895512;125429723;125429724 COCONUT:(CNP0355623);SUPERNATURAL:(SN0188623);PUBCHEM:(163064731 129895512 125429723 125429724) 3145730 569.241 422 7.035 731125834043057328 731117696610872058 3688 +1 2 0.269 0.269 -301.816 0.012 0.686 26.574 C24H25FN6O2 [M + Na]+ C24H25FN6NaO2+ AXXNRMISICMFNS InChI=1S/C24H25FN6O2/c1-16-11-18(14-28-24(16)19-5-6-26-21(25)13-19)12-23(33)29-22-4-3-20(15-27-22)31-9-7-30(8-10-31)17(2)32/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,27,29,33) N-[5-(4-acetylpiperazin-1-yl)pyridin-2-yl]-2-[6-(2-fluoropyridin-4-yl)-5-methylpyridin-3-yl]acetamide CC1=CC(=CN=C1C2=CC(=NC=C2)F)CC(=O)NC3=NC=C(C=C3)N4CCN(CC4)C(=O)C 1.700 46927297 PUBCHEMANNOTATIONBIO;MESH:(46927297);PUBCHEM:(46927297);PUBMED 16777286 471.190 422 7.037 731125843429909787 731117696686369538 3690 +1 1 0.345 0.345 -315.244 1.000 1.000 90.286 C26H28N2O5 [M + H]+ C26H29N2O5+ ZDLMPFXPJPWXPS InChI=1S/C26H28N2O5/c1-16-20-8-9-22(32-15-23(29)28-12-10-19(11-13-28)25(27)30)17(2)24(20)33-26(31)21(16)14-18-6-4-3-5-7-18/h3-9,19H,10-15H2,1-2H3,(H2,27,30) 1-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC(=O)N3CCC(CC3)C(=O)N)CC4=CC=CC=C4 3.000 1774619 COCONUT:(CNP0381860);SUPERNATURAL:(SN0467441);PUBCHEM:(1774619) 3145730 449.208 422 7.037 731125864023942697 731117696648620798 3689 +1 1 0.067 0.067 -393.587 1.000 1.000 59.735 C28H35N3O5 [M + H]+ C28H36N3O5+ JQJDSMXCGIMSLJ InChI=1S/C28H35N3O5/c1-34-24-4-2-3-23(17-24)29-28(33)31-11-7-21-16-27(32)30-25-15-20(19-8-12-35-13-9-19)5-6-26(25)36-14-10-22(21)18-31/h2-6,15,17,19,21-22H,7-14,16,18H2,1H3,(H,29,33)(H,30,32) (5R,10S)-N-(3-methoxyphenyl)-16-(oxan-4-yl)-12-oxo-2-oxa-7,13-diazatricyclo[12.4.0.05,10]octadeca-1(14),15,17-triene-7-carboxamide COC1=CC=CC(=C1)NC(=O)N2CCC3CC(=O)NC4=C(C=CC(=C4)C5CCOCC5)OCCC3C2 3.000 137954626 SUPERNATURAL:(SN0172419);PUBCHEM:(137954626) 1048578 494.266 422 7.037 731125870097294934 731117696724118278 3691 +1 1 0.658 0.658 -149.811 1.000 1.000 220.597 C21H20O5 [M + H]+ C21H21O5+ IBRLTXWCVZGFHN InChI=1S/C21H20O5/c1-2-14-7-22-8-15(14)5-12(1)20-16-9-24-21(17(16)10-23-20)13-3-4-18-19(6-13)26-11-25-18/h1-6,16-17,20-21H,7-11H2 5-[4-(1,3-dihydro-2-benzofuran-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(COC6)C=C5 2.100 163066928;163066929 COCONUT:(CNP0358423);SUPERNATURAL:(SN0141312);PUBCHEM:(163066928 163066929) 3145730 353.139 422 7.037 731125903538480969 731117696761867018 3692 +1 1 0.553 0.553 -218.502 1.000 1.000 185.839 C23H33NO3 [M + H]+ C23H34NO3+ DBXHHZYPPITMCW InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25) 12-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)dodeca-2,11-dienamide CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.267 85390999;11079216 COCONUT:(CNP0197636);SUPERNATURAL:(SN0061648);PUBCHEM:(85390999 11079216);LOTUS:(Q104975016 Q104975017) 271581186 372.254 422 7.040 731125876254533342 731117696803810062 3693 +1 1 0.050 0.050 -333.733 0.998 0.995 37.786 C15H19NO5 [M + Na]+ C15H19NNaO5+ WMFVDLNUEFUSES InChI=1S/C15H19NO5/c17-14(18)11-20-13-6-8-16(9-7-13)15(19)21-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,17,18) 2-(1-Phenylmethoxycarbonylpiperidin-4-yl)oxyacetate C1CN(CCC1OCC(=O)O)C(=O)OCC2=CC=CC=C2 1.600 18919493;18919494 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(18919493 18919494);DSSTox:(DTXSID20596475) 137506062338 316.116 422 7.040 731125868826420811 731117696841558802 3694 +1 1 0.142 0.142 -210.636 1.000 0.999 71.485 C14H15NO2 [M + H]+ C14H16NO2+ WEGNTRBTUOVZHJ InChI=1S/C14H15NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2 1-(3-phenylprop-2-enoyl)piperidin-4-one C1CN(CCC1=O)C(=O)C=CC2=CC=CC=C2 1.744 53440342;58017333 COCONUT:(CNP0279395);SUPERNATURAL:(SN0407939);PUBCHEM:(53440342 58017333);DSSTox:(DTXSID00702496);PUBMED:(null) 137442099266 230.118 422 7.041 731125871355586167 731117696879307542 3695 +1 1 0.051 0.051 -263.481 1.000 1.000 68.787 C27H26N2O7 [M + H]+ C27H27N2O7+ LZRBEWHUIGQEMW InChI=1S/C27H26N2O7/c1-33-22-15-17(16-23(34-2)24(22)35-3)14-21(29-25(30)18-8-6-5-7-9-18)26(31)28-20-12-10-19(11-13-20)27(32)36-4/h5-16H,1-4H3,(H,28,31)(H,29,30) Methyl 4-[[2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate COC1=CC(=CC(=C1OC)OC)C=C(C(=O)NC2=CC=C(C=C2)C(=O)OC)NC(=O)C3=CC=CC=C3 4.000 46497097;72157029 SUPERNATURAL:(SN0219755);PUBCHEM:(46497097 72157029) 1048578 491.182 423 7.044 731125873226245784 731117696917056282 3696 +1 1 0.031 0.031 -741.832 0.909 0.411 26.043 C20H23NO8S [M + H]+ C20H24NO8S+ XYBBCSLUKDMCAQ InChI=1S/C20H23NO8S/c1-11-7-16(23)19(25)20(29-11)14(12-3-4-15(22)17(8-12)28-2)9-18(24)21-13-5-6-30(26,27)10-13/h3-4,7-8,13-14,22,25H,5-6,9-10H2,1-2H3,(H,21,24) N-(1,1-dioxo-1λ⁶-thiolan-3-yl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)propanamide CC1=CC(=O)C(=C(O1)C(CC(=O)NC2CCS(=O)(=O)C2)C3=CC(=C(C=C3)O)OC)O 0.500 129895514;125430050;125430051;125430052;125430053 COCONUT:(CNP0412197);SUPERNATURAL:(SN0443144);PUBCHEM:(129895514 125430050 125430051 125430052 125430053) 3145730 438.123 423 7.045 731125870223124065 731117696958999326 3697 +1 1 0.048 0.048 -643.497 0.996 0.887 33.547 C20H23NO8S [M + Na]+ C20H23NNaO8S+ XYBBCSLUKDMCAQ InChI=1S/C20H23NO8S/c1-11-7-16(23)19(25)20(29-11)14(12-3-4-15(22)17(8-12)28-2)9-18(24)21-13-5-6-30(26,27)10-13/h3-4,7-8,13-14,22,25H,5-6,9-10H2,1-2H3,(H,21,24) N-(1,1-dioxo-1λ⁶-thiolan-3-yl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)propanamide CC1=CC(=O)C(=C(O1)C(CC(=O)NC2CCS(=O)(=O)C2)C3=CC(=C(C=C3)O)OC)O 0.500 129895514;125430050;125430051;125430052;125430053 COCONUT:(CNP0412197);SUPERNATURAL:(SN0443144);PUBCHEM:(129895514 125430050 125430051 125430052 125430053) 3145730 460.105 423 7.047 731125888527066924 731117696996748066 3698 +1 1 0.020 0.020 -330.687 0.999 1.000 31.870 C24H33NO13 [M + H]+ C24H34NO13+ HITQXCXBLRRCJJ InChI=1S/C24H33NO13/c1-8-9-10-34-24(23(31)32-7)11-18(35-15(4)28)20(25-13(2)26)22(38-24)21(37-17(6)30)19(36-16(5)29)12-33-14(3)27/h1,18-22H,9-12H2,2-7H3,(H,25,26) Methyl 5-acetamido-4-acetyloxy-2-but-3-ynoxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate CC(=O)NC1C(CC(OC1C(C(COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)OCCC#C)OC(=O)C -0.400 150426006 PUBCHEM:(150426006) 2 544.204 423 7.056 731125905606272852 731117697034496806 3699 +1 1 0.639 0.639 -115.598 1.000 1.000 63.971 C17H21NO5 [M + H]+ C17H22NO5+ HIJYWISEHJKIDZ InChI=1S/C17H21NO5/c1-22-15-11-13(5-7-14(15)19)6-8-17(21)23-12-16(20)18-9-3-2-4-10-18/h5-8,11,19H,2-4,9-10,12H2,1H3 (2-oxo-2-piperidin-1-ylethyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate COC1=C(C=CC(=C1)C=CC(=O)OCC(=O)N2CCCCC2)O 2.385 4300828;2369803 PUBCHEM:(4300828 2369803) 2 320.150 423 7.056 731125913990686659 731117697072245546 3700 +1 1 0.353 0.353 -231.813 1.000 1.000 68.117 C16H19NO5 [M + H]+ C16H20NO5+ KEZQPEQTIXBYKJ InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC 2.100 72168694;12314019 COCONUT:(CNP0299131);SUPERNATURAL:(SN0183833);PUBCHEM:(72168694 12314019);LOTUS:(Q105140271) 271581186 306.134 424 7.059 731125843908060454 731117697151937330 3702 +1 1 0.186 0.186 -262.931 1.000 1.000 52.936 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 424 7.064 731125844218438972 731117697189686070 3703 +1 1 -Infinity -Infinity -271.579 1.000 1.000 99.833 C31H46O15 [M + H]+ C31H47O15+ SJDNPTJCXFYZDX InChI=1S/C31H46O15/c1-15(9-10-32)5-4-6-17(3)27(39)42-13-31(40)14-43-30(25(31)36)45-24-23(35)22(34)20(11-33)44-29(24)46-28-21-16(2)7-8-18(21)19(12-41-28)26(37)38/h6-7,12,15,18,20-25,28-30,32-36,40H,4-5,8-11,13-14H2,1-3H3,(H,37,38) CC1=CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C(=CCCC(C)CCO)C)O)O 0.261 TeroMol:(TKC019870) 8388608 659.292 424 7.066 731125850799302039 731117697227434810 3704 +1 2 0.989 0.989 -33.359 0.281 0.291 32.466 C17H19NO4 [M - H2O + H]+ C17H18NO3+ VOXQNTWMJFAWIA InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2 1-{3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]oxirane-2-carbonyl}piperidine C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4 2.200 163089459;163089457;163089458;163089460;163089461;94203017;94203018;94203019;94203020;85308959;10902686 COCONUT:(CNP0406641);NORMAN:(NS00097128);SUPERNATURAL:(SN0396166);PUBCHEM:(163089459 163089457 163089458 163089460 163089461 94203017 94203018 94203019 94203020 85308959 10902686);GNPS:(CCMSLIB00000852178);PUBMED:(null) 3412034 284.129 424 7.069 731125917929138150 731117697265183550 3705 +1 2 0.678 0.678 -120.957 0.038 0.464 15.876 C12H6F2N2O4 [M + Na]+ C12H6F2N2NaO4+ FUVOMFKEOYHLRP InChI=1S/C12H6F2N2O4/c1-4-15-20-11-8(14)7(13)2-5-9(11)16(4)3-6(10(5)17)12(18)19/h2-3H,1H3,(H,18,19) 3-Methyl-6-oxo-8,9-difluoro-1-oxa-2,3a-diaza-6H-phenalene-5-carboxylic acid CC1=NOC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C(=O)O 1.400 10636427 PUBCHEM:(10636427) 2 303.019 424 7.070 731125851327784354 731117697307126594 3706 +1 1 0.727 0.727 -102.594 1.000 1.000 76.585 C17H20N2O4 [M + H]+ C17H21N2O4+ VKFYISVZGBOSJD InChI=1S/C17H20N2O4/c20-16(18-8-7-17(21)19-9-1-2-10-19)6-4-13-3-5-14-15(11-13)23-12-22-14/h3-6,11H,1-2,7-10,12H2,(H,18,20) (E)-3-(1,3-benzodioxol-5-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide C1CCN(C1)C(=O)CCNC(=O)C=CC2=CC3=C(C=C2)OCO3 1.830 51181650 PUBCHEM:(51181650) 2 317.150 424 7.072 731125847204783452 731117697344875334 3707 +1 1 0.993 0.993 -23.879 1.000 1.000 67.962 C17H21NO5 [M - H2O + H]+ C17H20NO4+ GFAFRFYCGGHOIB InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2 5-(2H-1,3-benzodioxol-5-yl)-2,3-dihydroxy-1-(piperidin-1-yl)pent-4-en-1-one C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O 1.300 124875154;124875155;124875157;124875158;156602865;128964454 COCONUT:(CNP0404073);SUPERNATURAL:(SN0103953);PUBCHEM:(124875154 124875155 124875157 124875158 156602865 128964454) 3145730 302.139 424 7.072 731125847955563903 731117697386818378 3708 +1 1 0.038 0.038 -1081.471 0.998 0.998 123.628 C41H49N3O6 [M + K]+ C41H49KN3O6+ HTRZMZXLTBUARE InChI=1S/C41H49N3O6/c45-22-19-34(36(47)16-14-28-15-17-37(48)38(24-28)50-31-10-2-3-11-31)41(49)40-29(26-44-39-13-6-20-43-39)25-35-32(18-21-42-35)33(40)12-4-1-7-27-8-5-9-30(46)23-27/h5-6,8-9,13,15,17-18,20-21,23-25,31,33-34,40,42-46,48H,1-4,7,10-12,14,16,19,22,26H2 5-[3-(cyclopentyloxy)-4-hydroxyphenyl]-2-(2-hydroxyethyl)-1-{4-[4-(3-hydroxyphenyl)butyl]-6-{[(1H-pyrrol-2-yl)amino]methyl}-4,5-dihydro-1H-indol-5-yl}pentane-1,3-dione C1CCC(C1)OC2=C(C=CC(=C2)CCC(=O)C(CCO)C(=O)C3C(C4=C(C=C3CNC5=CC=CN5)NC=C4)CCCCC6=CC(=CC=C6)O)O 6.700 162797263;162797265 COCONUT:(CNP0088970);SUPERNATURAL:(SN0135149);PUBCHEM:(162797263 162797265) 3145730 718.324 424 7.073 731125909142071147 731117697428761422 3709 +1 1 0.031 0.031 -275.697 1.000 1.000 140.102 C13H25NO6Si [M + Na]+ C13H25NNaO6Si+ YSIBYEBNVMDAPN InChI=1S/C13H25NO6Si/c1-4-18-21(19-5-2,20-6-3)11-7-10-14-12(15)8-9-13(16)17/h8-9H,4-7,10-11H2,1-3H3,(H,14,15)(H,16,17) CCO[Si](CCCNC(=O)C=CC(=O)O)(OCC)OCC 1.939 6197818;5706563;118497 COCONUT:(CNP0476562);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0458961);PUBCHEM:(6197818 5706563 118497);DSSTox:(DTXSID201196185 DTXSID60885557) 137509208066 342.134 425 7.076 731125852359583149 731117697466510162 3710 +1 1 0.119 0.119 -262.593 1.000 1.000 49.313 C16H19NO4 [M + H]+ C16H20NO4+ JFQIRPPMTWPZLI InChI=1S/C16H19NO4/c1-11-8-17(9-12(2)21-11)16(18)6-4-13-3-5-14-15(7-13)20-10-19-14/h3-7,11-12H,8-10H2,1-2H3 (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one CC1CN(CC(O1)C)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.283 7111679;5731099;742798;92915311;92915312;1344569;2904383 SUPERNATURAL:(SN0164172);PUBCHEM:(7111679 5731099 742798 92915311 92915312 1344569 2904383);PUBMED:(null) 1048642 290.139 425 7.078 731125854112802232 731117697508453206 3711 +1 1 0.100 0.100 -456.620 1.000 1.000 57.211 C16H23NO4 [M + H]+ C16H24NO4+ RRXQHLQCQYPPMF InChI=1S/C16H23NO4/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(17)20)11-15(18)19/h6-9,14H,2-5,10-11H2,1H3,(H2,17,20)(H,18,19) 4-Amino-3-(4-hexoxyphenyl)-4-oxobutanoate CCCCCCOC1=CC=C(C=C1)C(CC(=O)O)C(=O)N 2.600 4068528;7034525;7034526;7034527;7034528;651854 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(4068528 7034525 7034526 7034527 7034528 651854);PUBMED:(null) 16777282 294.171 425 7.079 731125909968349057 731117697546201946 3712 +1 1 0.057 0.057 -266.466 1.000 0.987 68.543 C16H15NO4 [M + H]+ C16H16NO4+ HONCWUVXYYRGOG InChI=1S/C16H15NO4/c1-2-19-13-6-4-12(5-7-13)17-16(18)11-3-8-14-15(9-11)21-10-20-14/h3-9H,2,10H2,1H3,(H,17,18) N-(4-ethoxyphenyl)-2H-1,3-benzodioxole-5-carboxamide CCOC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)OCO3 2.900 669574 COCONUT:(CNP0009474);SUPERNATURAL:(SN0131221);PUBCHEM:(669574);PUBMED:(null) 3145794 286.108 425 7.081 731125922794530831 731117697583950686 3713 +1 1 0.181 0.181 -233.689 0.995 0.931 67.143 C15H17N3O2 [M + H]+ C15H18N3O2+ LIDRLXKWMJTFDX InChI=1S/C15H17N3O2/c1-2-8-16-14(19)15(20)17-9-7-11-10-18-13-6-4-3-5-12(11)13/h2-6,10,18H,1,7-9H2,(H,16,19)(H,17,20) N'-[2-(1H-indol-3-yl)ethyl]-N-(prop-2-en-1-yl)ethanediamide C=CCNC(=O)C(=O)NCCC1=CNC2=CC=CC=C21 1.528 3156954 COCONUT:(CNP0008016);SUPERNATURAL:(SN0206127);PUBCHEM:(3156954) 3145730 272.140 425 7.083 731125858747508196 731117697621699426 3714 +1 1 0.181 0.181 -367.096 1.000 1.000 131.722 C29H31NO7 [M + H]+ C29H32NO7+ PYOFNGXHJPGGIN InChI=1S/C29H31NO7/c1-6-36-25-15-20-16-27(31)30(21-11-8-18(9-12-21)29(32)35-5)28(22(20)17-26(25)37-7-2)19-10-13-23(33-3)24(14-19)34-4/h8-15,17,28H,6-7,16H2,1-5H3 methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)OC)C4=CC(=C(C=C4)OC)OC)OCC 4.600 1753063;1753064;3710965 COCONUT:(CNP0377305);SUPERNATURAL:(SN0298611);PUBCHEM:(1753063 1753064 3710965) 3145730 506.218 425 7.089 731126022090484569 731117697697196906 3716 +1 1 0.303 0.303 -217.284 1.000 1.000 62.370 C14H15NO4 [M + H]+ C14H16NO4+ YGGASQPEKIGCKJ InChI=1S/C14H15NO4/c16-14(15-5-7-17-8-6-15)4-2-11-1-3-12-13(9-11)19-10-18-12/h1-4,9H,5-8,10H2 Sid17403365 C1COCCN1C(=O)C=CC2=CC3=C(C=C2)OCO3 1.378 682144;682145;1628323 COCONUT:(CNP0117006);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0449573);PUBCHEM:(682144 682145 1628323);LOTUS:(Q105348074);PUBMED:(null) 338690114 262.108 425 7.090 731125856004433358 731117697739139950 3717 +1 1 0.079 0.079 -225.562 1.000 1.000 190.711 C19H21NO4 [M + H]+ C19H22NO4+ DBCCJHKLQVJSJK InChI=1S/C19H21NO4/c1-2-11-22-13-16-7-9-20(10-8-16)19(21)6-4-15-3-5-17-18(12-15)24-14-23-17/h1,3-6,12,16H,7-11,13-14H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(prop-2-ynoxymethyl)piperidin-1-yl]prop-2-en-1-one C#CCOCC1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.909 49735504 PUBCHEM:(49735504) 2 328.155 426 7.093 731125935608129720 731117697776888690 3718 +1 1 0.121 0.121 -423.210 1.000 0.977 221.398 C28H42O14 [M + H]+ C28H43O14+ PFSFXJSOGDCTSL InChI=1S/C28H42O14/c1-11-5-6-13(19(11)26(36)38-4)15(8-29)25(35)40-17-7-14-16(24(34)37-3)10-39-27(20(14)12(17)2)42-28-23(33)22(32)21(31)18(9-30)41-28/h10-15,17-23,27-33H,5-9H2,1-4H3 Asperuloide C CC1CCC(C1C(=O)OC)C(CO)C(=O)OC2CC3C(C2C)C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O 0.200 21586561;163003946;163003947;11082572;73806733 COCONUT:(CNP0278018);TeroMol:(TKC186737 TKC021861);SUPERNATURAL:(SN0284185);MESH:(21586561);PUBCHEM:(21586561 163003946 163003947 11082572 73806733);LOTUS:(Q105207947 Q105207949);PUBMED:(null);KNAPSACK:(PFSFXJSOGDCTSL-UHFFFAOYSA-N) 279969878 603.266 426 7.095 731125918558283769 731117697818831734 3719 +1 1 0.252 0.252 -206.222 0.999 0.995 45.525 C17H21NO4 [M + H]+ C17H22NO4+ FHCVQKTZKMNPLK InChI=1S/C17H21NO4/c1-22-13-4-2-3-12(9-13)14-10-15(14)16(19)18-7-5-11(6-8-18)17(20)21/h2-4,9,11,14-15H,5-8,10H2,1H3,(H,20,21) 1-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid COC1=CC=CC(=C1)C2CC2C(=O)N3CCC(CC3)C(=O)O 1.600 124687923;124688013;124688380;124688403;119166395 PUBCHEM:(124687923 124688013 124688380 124688403 119166395) 2 304.155 426 7.099 731125859758335472 731117697856580474 3720 +1 1 0.056 0.056 -398.438 1.000 1.000 54.851 C19H30N2O5 [M + H]+ C19H31N2O5+ PABDNQMLOPVHJL InChI=1S/C19H30N2O5/c22-17(23)11-15-6-10-21(18(24)13-1-2-13)12-16(15)5-9-20-7-3-14(4-8-20)19(25)26/h13-16H,1-12H2,(H,22,23)(H,25,26) C1CC1C(=O)N2CCC(C(C2)CCN3CCC(CC3)C(=O)O)CC(=O)O -1.500 28959431;74576648 COCONUT:(CNP0461327);SUPERNATURAL:(SN0279796);PUBCHEM:(28959431 74576648);PUBMED:(null) 3145794 367.223 426 7.099 731125863373825566 731117697898523518 3721 +1 1 -Infinity -Infinity -157.906 1.000 1.000 23.177 C10H6Br4O3 [M + H]+ C10H7Br4O3+ VDBFZLOLMSVFEH InChI=1S/C10H6Br4O3/c1-3(2)10(16)17-9-6(13)4(11)8(15)5(12)7(9)14/h15H,1H2,2H3 (2,3,5,6-Tetrabromo-4-hydroxyphenyl) 2-methylprop-2-enoate CC(=C)C(=O)OC1=C(C(=C(C(=C1Br)Br)O)Br)Br 5.000 139636304 PUBCHEM:(139636304) 2 490.714 426 7.107 731125860517504518 731117697974020994 3722 +1 1 0.428 0.428 -242.831 0.867 0.821 79.542 C33H38O14 [M + H]+ C33H39O14+ JXGBDSMNIHGZII InChI=1S/C33H38O14/c1-18(34)41-24-16-40-33(29(44-21(4)37)27(24)42-19(2)35)47-30-28(43-20(3)36)26-25(17-39-31(46-26)23-13-9-6-10-14-23)45-32(30)38-15-22-11-7-5-8-12-22/h5-14,24-33H,15-17H2,1-4H3 6-(benzyloxy)-2-phenyl-7-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl acetate CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OC2C(C3C(COC(O3)C4=CC=CC=C4)OC2OCC5=CC=CC=C5)OC(=O)C 2.100 162965782;162965783 COCONUT:(CNP0237058);SUPERNATURAL:(SN0177767);PUBCHEM:(162965782 162965783) 3145730 659.235 427 7.114 731125914368174030 731117698011769734 3724 +1 1 0.035 0.035 -337.574 1.000 1.000 93.999 C15H17NO5 [M + H]+ C15H18NO5+ PEUKYEPLCRXPHU InChI=1S/C15H17NO5/c1-18-12-7-10(8-13(19-2)14(12)20-3)15(17)16-9-11-5-4-6-21-11/h4-8H,9H2,1-3H3,(H,16,17) N-Furfuryl-3,4,5-trimethoxybenzamide COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=CC=CO2 1.700 43247 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(43247);DSSTox:(DTXSID10209027);PUBMED:(null) 137506062402 292.119 427 7.114 731126024867113872 731117698057907082 3725 +1 1 0.774 0.833 -123.562 1.000 0.999 39.148 C17H19NO5 [M + H]+ C17H20NO5+ VABYUUZNAVQNPG InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 Piplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O 2.100 637858;643764;442653 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030341);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637858);SUPERNATURAL:(SN0384788);MESH:(637858);PUBCHEM:(637858 643764 442653);GNPS:(CCMSLIB00000085410);COCONUT:(CNP0375642);CHEBI:(8241 92424);KEGG:(C10166);DSSTox:(DTXSID801029762);LOTUS:(Q7197361 Q27164161 Q105282615);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VABYUUZNAVQNPG-UHFFFAOYSA-N) 137832173950 318.134 427 7.119 731125866716685876 731117698095655822 3726 +1 1 0.010 0.010 -244.062 1.000 1.000 79.288 C9H12F2N2O4 [M + K]+ C9H12F2KN2O4+ FTBWVSQBPAVYLH InChI=1S/C9H12F2N2O4/c1-5-7(14)12-9(16)13(8(5)15)2-3-17-4-6(10)11/h6,15H,2-4H2,1H3,(H,12,14,16) 1-[2-(2,2-Difluoroethoxy)ethyl]-6-hydroxy-5-methylpyrimidine-2,4-dione CC1=C(N(C(=O)NC1=O)CCOCC(F)F)O 0.100 114126871 PUBCHEM:(114126871) 2 289.040 427 7.119 731125872177669773 731117698133404562 3727 +1 1 0.326 0.326 -166.172 1.000 1.000 66.022 C18H23NO6 [M + H]+ C18H24NO6+ FWDZGIKARBSCIK InChI=1S/C18H23NO6/c1-22-14-10-13(11-15(23-2)18(14)24-3)6-7-17(21)25-12-16(20)19-8-4-5-9-19/h6-7,10-11H,4-5,8-9,12H2,1-3H3 (2-Oxo-2-pyrrolidin-1-ylethyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC(=O)N2CCCC2 2.100 72095199;2534438 PUBCHEM:(72095199 2534438);PUBMED:(null) 66 350.160 427 7.121 731125939290728677 731117698171153302 3728 +1 1 0.292 0.292 -151.992 1.000 1.000 195.229 C21H28O5 [M + H]+ C21H29O5+ BXOPVLLLQAFQCK InChI=1S/C21H28O5/c1-11(2)14-16(22)12-7-8-13-20(3,4)9-6-10-21(13,19(24)25)15(12)17(23)18(14)26-5/h11,13H,6-10H2,1-5H3,(H,24,25) CC(C)C1=C(C(=O)C2=C(C1=O)CCC3C2(CCCC3(C)C)C(=O)O)OC 3.752 TeroMol:(TKC008321) 8388608 361.202 427 7.125 731126044181883953 731117698292788130 3731 +1 1 0.689 0.689 -147.757 1.000 0.970 219.591 C27H40O11 [M + H]+ C27H41O11+ OYDGZZNKNSETQI InChI=1S/C27H40O11/c1-5-15(2)8-6-9-16(3)10-7-11-17(4)14-35-26-24(34)22(32)25(19(13-29)37-26)38-27-23(33)21(31)20(30)18(12-28)36-27/h5-11,18-34H,1-2,12-14H2,3-4H3 (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CC(=CC=CC(=CC=CC(=C)C=C)C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O 1.300 60138485;90863561 PUBCHEM:(60138485 90863561) 2 541.265 428 7.126 731125944718158104 731117698330536870 3732 +1 1 0.169 0.162 -230.775 1.000 1.000 92.432 C18H25NO6 [M + H]+ C18H26NO6+ HXKYWLUYFLIPTN InChI=1S/C18H25NO6/c1-12(2)25-15-6-5-14(9-16(15)22-4)18(21)24-11-17(20)19-7-8-23-13(3)10-19/h5-6,9,12-13H,7-8,10-11H2,1-4H3 [2-(2-Methylmorpholin-4-yl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate CC1CN(CCO1)C(=O)COC(=O)C2=CC(=C(C=C2)OC(C)C)OC 2.100 46675008 PUBCHEM:(46675008) 2 352.176 428 7.128 731125909335009142 731117698372479914 3733 +1 4 0.198 0.198 -387.580 0.012 0.000 27.139 C27H33N7O2 [M + K]+ C27H33KN7O2+ OIBWIGLECGTHPO InChI=1S/C27H33N7O2/c1-18(2)34-21-9-7-6-8-20(21)26(35)32(4)23-17-28-27(30-25(23)34)29-19-10-11-22(24(16-19)36-5)33-14-12-31(3)13-15-33/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,30) 2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one CC(C)N1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=CC(=C(C=C4)N5CCN(CC5)C)OC)C 3.900 137347760 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(137347760) 16777218 526.234 428 7.133 731125915496441821 731117698410228654 3734 +1 1 0.018 0.018 -360.803 1.000 1.000 207.044 C23H33NO3 [M + H]+ C23H34NO3+ DBXHHZYPPITMCW InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25) 12-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)dodeca-2,11-dienamide CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.267 85390999;11079216 COCONUT:(CNP0197636);SUPERNATURAL:(SN0061648);PUBCHEM:(85390999 11079216);LOTUS:(Q104975016 Q104975017) 271581186 372.254 428 7.134 731125907942500192 731117698452171698 3735 +1 1 0.146 0.146 -220.240 1.000 0.983 37.157 C15H17NO5 [M + Na]+ C15H17NNaO5+ NEKIMNUEGJPOGQ InChI=1S/C15H17NO5/c1-11(17)21-13(15(20)16-10-9-14(18)19)8-7-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,16,20)(H,18,19) 3-(2'-Acetoxy-4-Phenylbut-3'-Enoylamino)Propionic Acid CC(=O)OC(C=CC1=CC=CC=C1)C(=O)NCCC(=O)O 1.300 162958470;76415897;56833478 COCONUT:(CNP0229451);SUPERNATURAL:(SN0243201);PUBCHEM:(162958470 76415897 56833478);LOTUS:(Q105178000 Q105177999) 271581186 314.101 428 7.134 731126052675349620 731117698489920438 3736 +1 1 0.053 0.113 -345.610 0.998 0.979 14.004 C18H25NO6 [M + Na]+ C18H25NNaO6+ UXGHWAJPUICCQU InChI=1S/C18H25NO6/c1-3-13(10-21)18(23)24-11-14-4-6-19-7-5-15(17(14)19)25-16(22)8-12(2)9-20/h3-4,8,15,17,20-21H,5-7,9-11H2,1-2H3 7-({[2-(hydroxymethyl)but-2-enoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl 4-hydroxy-3-methylbut-2-enoate CC=C(CO)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)CO 0.000 5368830;162922221;162922222;162922223;564769 COCONUT:(CNP0191759);SUPERNATURAL:(SN0382578);PUBCHEM:(5368830 162922221 162922222 162922223 564769);LOTUS:(Q105280780 Q105280777) 271581186 374.158 428 7.135 731125880218150667 731117698527669178 3737 +1 1 0.045 0.045 -161.347 1.000 1.000 107.066 C17H21NO6 [M + H]+ C17H22NO6+ KLLBYENZNZWDGX InChI=1S/C17H21NO6/c1-21-13-8-11(9-14(22-2)17(13)23-3)4-7-16(20)24-10-15(19)18-12-5-6-12/h4,7-9,12H,5-6,10H2,1-3H3,(H,18,19) [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC(=O)NC2CC2 2.000 5218222;2097826 PUBCHEM:(5218222 2097826);PUBMED:(null) 66 336.145 428 7.135 731125913315403704 731117698565417918 3738 +1 1 -Infinity -Infinity -413.468 1.000 1.000 176.620 C31H48O15 [M + H]+ C31H49O15+ SYBDDTKPHFJDRY InChI=1S/C31H48O15/c1-15-20(33)23(36)25(38)29(42-15)45-27-22(35)17(3)43-30(26(27)39)46-28-24(37)21(34)16(2)44-31(28)40-13-9-5-8-12-19(32)41-14-18-10-6-4-7-11-18/h4,6-7,10-11,15-17,20-31,33-39H,5,8-9,12-14H2,1-3H3 6-[2-O-[3-O-(6-Deoxy-alpha-L-mannopyranosyl)-6-deoxy-alpha-L-mannopyranosyl]-6-deoxy-beta-L-mannopyranosyloxy]hexanoic acid benzyl ester CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OCCCCCC(=O)OCC4=CC=CC=C4)C)O)O)C)O)O)O)O -1.400 101405326 PUBCHEM:(101405326) 2 661.308 428 7.138 731126065447005454 731117698607360962 3739 +1 1 0.073 0.073 -392.505 1.000 1.000 57.058 C17H21NO6 [M + Na]+ C17H21NNaO6+ YGKGQIJMMJYNSM InChI=1S/C17H21NO6/c1-4-18(13-8-7-12-11-23-24-15(12)9-13)10-14(16(19)21-5-2)17(20)22-6-3/h7-10H,4-6,11H2,1-3H3 diethyl 2-[[3H-1,2-benzodioxol-6-yl(ethyl)amino]methylidene]propanedioate CCN(C=C(C(=O)OCC)C(=O)OCC)C1=CC2=C(COO2)C=C1 2.800 21119770 NORMAN:(NS00060246);PUBCHEM:(21119770) 262146 358.126 428 7.138 731125944562968845 731117698645109702 3740 +1 1 0.141 0.141 -175.951 1.000 1.000 71.774 C13H15NO4 [M + H]+ C13H16NO4+ XOEAYKITRZDTJB InChI=1S/C13H15NO4/c1-14-12(15)6-5-9-7-10(16-2)13(18-4)11(8-9)17-3/h7-8H,1-4H3,(H,14,15) N-methyl-3,4,5-trimethoxyphenylpropiolamide CNC(=O)C#CC1=CC(=C(C(=C1)OC)OC)OC 1.700 21445696 PUBCHEM:(21445696) 2 250.108 429 7.142 731125876569106153 731117698720607182 3742 +1 1 0.175 0.175 -388.265 0.983 0.635 134.391 C27H47NO17 [M + Na]+ C27H47NNaO17+ CPMYFTJIJXKVBV InChI=1S/C27H47NO17/c1-11-21(40-12(2)31)23(45-26-19(36)18(35)16(33)14(9-29)43-26)24(41-13(3)32)27(39-11)44-22-17(34)15(10-30)42-25(20(22)37)38-8-6-4-5-7-28/h11,14-27,29-30,33-37H,4-10,28H2,1-3H3 5-aminopentyl beta-D-glucopyranosyl-(1->3)-2,4-di-O-acetyl-6-deoxy-alpha-L-talopyranosyl-(1->3)-beta-D-glucopyranoside CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCCCCN)CO)O)OC(=O)C)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C -3.500 129626722 CHEBI:(138184);PUBCHEM:(129626722) 34 680.277 429 7.143 731126028021230491 731117698758355922 3743 +1 1 0.055 0.055 -173.745 1.000 1.000 130.645 C23H32O12 [M + H]+ C23H33O12+ GKMJBKTWUROSQB InChI=1S/C23H32O12/c1-2-3-4-5-6-8-23(9-7-10-31-23)35-22-20(18(29)16(27)14(12-25)33-22)34-21-19(30)17(28)15(26)13(11-24)32-21/h2-3,13-22,24-30H,7,9-12H2,1H3 Panaxfurayne A CC=CC#CC#CC1(CCCO1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.700 163185168;162969237;162969238;162969239;162969240 COCONUT:(CNP0240781);SUPERNATURAL:(SN0108135);PUBCHEM:(163185168 162969237 162969238 162969239 162969240);LOTUS:(Q105010153 Q105010151) 271581186 501.197 429 7.144 731125924291897381 731117698796104662 3744 +1 1 0.486 0.486 -245.781 1.000 1.000 74.331 C19H28N2O6 [M + H]+ C19H29N2O6+ IPYVNIPOXIYMJD InChI=1S/C19H28N2O6/c1-5-27-19(23)21-10-8-20(9-11-21)17(22)7-6-14-12-15(24-2)18(26-4)16(13-14)25-3/h12-13H,5-11H2,1-4H3 Ethyl 4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazine-1-carboxylate CCOC(=O)N1CCN(CC1)C(=O)CCC2=CC(=C(C(=C2)OC)OC)OC 1.600 24818277 PUBCHEM:(24818277);PUBMED:(null) 66 381.203 429 7.151 731125883066083094 731117698833853402 3745 +1 1 0.018 0.018 -514.965 1.000 1.000 103.217 C20H32N2O6 [M + H]+ C20H33N2O6+ MSWMANFKQVMQAR InChI=1S/C20H32N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-20(26)17-15(23)14-16(24)18(19(17)25)22(27)28/h14,23-25H,2-13H2,1H3,(H,21,26) 2,4,6-trihydroxy-3-nitro-N-tridecylbenzamide CCCCCCCCCCCCCNC(=O)C1=C(C(=C(C=C1O)O)[N+](=O)[O-])O 7.700 482191 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(482191);DSSTox:(DTXSID50333097);PUBMED:(null) 137455730754 397.234 429 7.156 731125919149680644 731117698875796446 3746 +1 1 0.034 0.034 -698.247 1.000 0.708 21.135 C34H42N2O10 [M + Na]+ C34H42N2NaO10+ VQNGWLSWIOYYGF InChI=1S/C34H42N2O10/c1-5-21(2)12-8-6-7-9-13-24(39)18-29(41)30-27-17-23(16-25(40)20-37)26(31(42)34(27,4)46-33(30)45)19-35-15-11-10-14-28(32(43)44)36-22(3)38/h6-9,12-13,16-19,21,28,35,37,39,41H,5,10-11,14-15,20H2,1-4H3,(H,36,38)(H,43,44) 2-Acetamido-6-[[3-(1,3-dihydroxy-10-methyldodeca-2,4,6,8-tetraenylidene)-5-(3-hydroxy-2-oxopropylidene)-7a-methyl-2,7-dioxo-1-benzofuran-6-ylidene]methylamino]hexanoic acid CCC(C)C=CC=CC=CC(=CC(=C1C2=CC(=CC(=O)CO)C(=CNCCCCC(C(=O)O)NC(=O)C)C(=O)C2(OC1=O)C)O)O 4.000 162822759;162822760 COCONUT:(CNP0085328);SUPERNATURAL:(SN0326307);PUBCHEM:(162822759 162822760) 3145730 661.274 429 7.157 731125887637874465 731117698917739490 3747 +1 1 0.189 0.189 -122.729 1.000 1.000 100.901 C13H17NO2 [M + H]+ C13H18NO2+ HPFHYVCJRAWMEL InChI=1S/C13H17NO2/c1-10(2)9-13(16)14-8-7-11-3-5-12(15)6-4-11/h3-8,10,15H,9H2,1-2H3,(H,14,16) N-[(E)-2-(4-Hydroxyphenyl)Ethenyl]-3-Methylbutanamide CC(C)CC(=O)NC=CC1=CC=C(C=C1)O 2.400 53360342;76023037 COCONUT:(CNP0352814);CHEBI:(69738);SUPERNATURAL:(SN0131740);PUBCHEM:(53360342 76023037);LOTUS:(Q104168074 Q27138083);PUBMED:(null) 271581282 220.134 430 7.159 731125889017800503 731117699005819882 3749 +1 1 0.473 0.587 -232.421 1.000 1.000 149.625 C16H21NO4 [M + H]+ C16H22NO4+ TYFKYDTUEMTUNY InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3 1-(pyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2 2.200 808227;2288517;121169 COCONUT:(CNP0261213);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0363288);PUBCHEM:(808227 2288517 121169);LOTUS:(Q105267283 Q105267284 Q105267285);PUBMED:(null) 338690114 292.155 430 7.159 731125948098767173 731117698959682534 3748 +1 1 0.150 0.150 -256.042 1.000 1.000 112.731 C22H20N2O6 [M + H]+ C22H21N2O6+ DTZNBROGJUJPGX InChI=1S/C22H20N2O6/c25-19-11-17(21(27)23-19)13-1-5-15(6-2-13)29-9-10-30-16-7-3-14(4-8-16)18-12-20(26)24-22(18)28/h1-8,17-18H,9-12H2,(H,23,25,27)(H,24,26,28) 2,2'-((Ethylenedioxy)di-p-phenylene)disuccinimide C1C(C(=O)NC1=O)C2=CC=C(C=C2)OCCOC3=CC=C(C=C3)C4CC(=O)NC4=O 1.000 3071134 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3071134);DSSTox:(DTXSID301007507) 137506062338 409.140 430 7.160 731125926007367739 731117699047762926 3750 +1 1 0.350 0.396 -91.240 1.000 1.000 71.442 C11H8O4 [M + H]+ C11H9O4+ ILFXSWVYDSZVBC InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 6-methoxy-4-oxo-4H-chromene-3-carbaldehyde COC1=CC2=C(C=C1)OC=C(C2=O)C=O 1.200 688879 COCONUT:(CNP0193117);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0148595);PUBCHEM:(688879);DSSTox:(DTXSID30350989);PUBMED:(null) 137509208130 205.050 430 7.161 731125947066968366 731117699089705970 3751 +1 1 0.040 0.040 -803.661 1.000 1.000 41.303 C30H36N2O11 [M + H]+ C30H37N2O11+ LDYSRGYRGVPFMK InChI=1S/C30H37N2O11/c1-16-10-22(35)19-11-17-12-25(29(2,3)42-26(17)18(6-9-33)27(19)41-16)43-40-14-24(37)30(39,28(38)23(36)13-34)15-32-8-5-20-21(32)4-7-31-20/h4-5,7-8,10-11,23-25,28,33-34,36-39H,6,9,12-15H2,1-3H3/q+1 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(C[N+]4=CC=C5C4=CC=N5)(C(C(CO)O)O)O)O)CCO 0.720 SUPERNATURAL:(SN0202860) 1048576 601.240 430 7.162 731125893988050750 731117699131649014 3752 +1 1 0.189 0.189 -262.425 1.000 1.000 81.669 C29H31NO6 [M + H]+ C29H32NO6+ XNUJHMNNQFNNNH InChI=1S/C29H31NO6/c1-5-35-25-13-9-20(15-22(25)17-27(31)32)29(19-7-11-24(12-8-19)30(3)4)21-10-14-26(36-6-2)23(16-21)18-28(33)34/h7-16H,5-6,17-18H2,1-4H3,(H-,31,32,33,34)/p+1 N-[4-[(3-Carboxylatomethyl-4-ethoxyphenyl)(3-carboxymethyl-4-ethoxyphenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methylmethanaminium CCOC1=C(C=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC(=C(C=C3)OCC)CC(=O)O)CC(=O)O 4.300 3022296 NORMAN:(NS00091250);PUBCHEM:(3022296) 262146 490.223 430 7.162 731125926326134854 731117699173592058 3753 +1 1 0.328 0.456 -92.774 1.000 1.000 180.695 C12H14O4 [M + H]+ C12H15O4+ XKCIPTFOQRVXGG InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4-6H,7H2,1-3H3 4,7-dimethoxy-5-(prop-1-en-1-yl)-2H-1,3-benzodioxole CC=CC1=CC(=C2C(=C1OC)OCO2)OC 2.700 53397165;15559838;97106831 COCONUT:(CNP0269607);SUPERNATURAL:(SN0432373);MESH:(15559838);PUBCHEM:(53397165 15559838 97106831);DSSTox:(DTXSID401318670 DTXSID40694346);LOTUS:(Q82623424 Q105329407);PUBMED:(null) 137710534726 223.097 430 7.162 731125910303893398 731117699211340798 3754 +1 1 0.039 0.039 -693.848 1.000 1.000 100.790 C30H36N2O11 [M + Na]+ C30H36N2NaO11+ LDYSRGYRGVPFMK InChI=1S/C30H37N2O11/c1-16-10-22(35)19-11-17-12-25(29(2,3)42-26(17)18(6-9-33)27(19)41-16)43-40-14-24(37)30(39,28(38)23(36)13-34)15-32-8-5-20-21(32)4-7-31-20/h4-5,7-8,10-11,23-25,28,33-34,36-39H,6,9,12-15H2,1-3H3/q+1 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(C[N+]4=CC=C5C4=CC=N5)(C(C(CO)O)O)O)O)CCO 0.720 SUPERNATURAL:(SN0202860) 1048576 623.222 430 7.163 731126031766743993 731117699249089538 3755 +1 1 0.395 0.395 -315.612 1.000 1.000 80.161 C26H28N2O5 [M + H]+ C26H29N2O5+ ZDLMPFXPJPWXPS InChI=1S/C26H28N2O5/c1-16-20-8-9-22(32-15-23(29)28-12-10-19(11-13-28)25(27)30)17(2)24(20)33-26(31)21(16)14-18-6-4-3-5-7-18/h3-9,19H,10-15H2,1-2H3,(H2,27,30) 1-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC(=O)N3CCC(CC3)C(=O)N)CC4=CC=CC=C4 3.000 1774619 COCONUT:(CNP0381860);SUPERNATURAL:(SN0467441);PUBCHEM:(1774619) 3145730 449.208 430 7.168 731125923071354906 731117699286838278 3756 +1 1 0.367 0.367 -204.159 1.000 1.000 46.683 C17H21NO5 [M + Na]+ C17H21NNaO5+ HIJYWISEHJKIDZ InChI=1S/C17H21NO5/c1-22-15-11-13(5-7-14(15)19)6-8-17(21)23-12-16(20)18-9-3-2-4-10-18/h5-8,11,19H,2-4,9-10,12H2,1H3 (2-oxo-2-piperidin-1-ylethyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate COC1=C(C=CC(=C1)C=CC(=O)OCC(=O)N2CCCCC2)O 2.385 4300828;2369803 PUBCHEM:(4300828 2369803) 2 342.132 430 7.173 731125925801846832 731117699328781322 3757 +1 1 0.140 0.177 -330.773 1.000 1.000 77.315 C28H41NO16 [M + H]+ C28H42NO16+ YPQBBJZWKRQORN InChI=1S/C28H41NO16/c1-10(2)26(37)43-12(4)28(39)11(3)42-17(7-16(28)40-6)45-22-20(32)15(9-41-13(5)30)44-24(21(22)33)27(38)8-14(31)19(29)18(23(27)34)25(35)36/h10-12,15-17,20-22,24,29,32-34,38-39H,7-9H2,1-6H3,(H,35,36) Paulomenol B CC1C(C(CC(O1)OC2C(C(OC(C2O)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)COC(=O)C)O)OC)(C(C)OC(=O)C(C)C)O -2.100 163086932;163086933;162816390;135602232;139589278 COCONUT:(CNP0073729 CNP0400658);SUPERNATURAL:(SN0120923 SN0456883);PUBCHEM:(163086932 163086933 162816390 135602232 139589278);LOTUS:(Q105351775 Q105025299);KNAPSACK:(HBHSESPMPFFWEX-UHFFFAOYSA-N) 271581202 648.251 430 7.174 731125930793068670 731117699366530062 3758 +1 1 0.281 0.304 -279.908 1.000 1.000 84.221 C17H21NO5 [M + H]+ C17H22NO5+ HPXUNEGPCPQBQY InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3 Dihydropiplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2=O 1.900 6604623;689050;158026 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0225560);CHEBI:(182908);PUBCHEM:(6604623 689050 158026);DSSTox:(DTXSID001167865);GNPS:(CCMSLIB00000081546);PUBMED:(null);KNAPSACK:(HPXUNEGPCPQBQY-UHFFFAOYSA-N) 137457832050 320.150 431 7.178 731125931384465547 731117699412667410 3759 +1 1 0.037 0.037 -377.275 0.999 0.999 60.172 C18H24N2O8 [M + H]+ C18H25N2O8+ YEMJVHOPMVQUGS InChI=1S/C18H24N2O8/c1-9(2)13(19-5)17(25)27-7-11(21)15(23)16(24)12(22)8-28-18(26)14(20-6)10(3)4/h11-12,15-16,21-24H,7-8H2,1-4H3 [2,3,4,5-Tetrahydroxy-6-(2-isocyano-3-methylbut-2-enoyl)oxyhexyl] 2-isocyano-3-methylbut-2-enoate CC(=C(C(=O)OCC(C(C(C(COC(=O)C(=C(C)C)[N+]#[C-])O)O)O)O)[N+]#[C-])C 0.300 23621347;10092130;43589 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0448206);MESH:(43589 23621347);PUBCHEM:(23621347 10092130 43589);DSSTox:(DTXSID40976750);LOTUS:(Q82961727);PUBMED:(null) 137775546438 397.161 431 7.183 731125963860961683 731117699450416150 3760 +1 1 0.187 0.187 -231.359 1.000 1.000 71.725 C18H14N2O6 [M + H]+ C18H15N2O6+ UOPORHIJQGDNTQ InChI=1S/C18H14N2O6/c1-11(21)25-17-13-5-3-4-6-15(13)19(2)18(22)14(17)9-7-12-8-10-16(26-12)20(23)24/h3-10H,1-2H3 4-(Acetyloxy)-1-methyl-3-(2-(5-nitro-2-furanyl)ethenyl)-2(1H)-quinolinone CC(=O)OC1=C(C(=O)N(C2=CC=CC=C21)C)C=CC3=CC=C(O3)[N+](=O)[O-] 2.500 6447409 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(6447409) 67108866 355.093 431 7.184 731125933372565654 731117699492359194 3761 +1 1 0.167 0.167 -283.460 1.000 0.987 146.549 C16H21NO5 [M + H]+ C16H22NO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 308.150 431 7.191 731125936811894979 731117699534302238 3762 +1 2 0.050 0.050 -162.311 0.056 0.333 66.269 C15H16O3 [M + H3N + H]+ C15H20NO3+ ZBCPVHBHAIZOPO InChI=1S/C15H16O3/c16-10-9-15(11-1-5-13(17)6-2-11)12-3-7-14(18)8-4-12/h1-8,15-18H,9-10H2 Agn-Pc-0Bl07S C1=CC(=CC=C1C(CCO)C2=CC=C(C=C2)O)O 2.600 56954717 COCONUT:(CNP0135309);SUPERNATURAL:(SN0465676);MESH:(56954717);PUBCHEM:(56954717);LOTUS:(Q77375775);PUBMED:(null) 271581254 262.144 432 7.192 731125927135635538 731117699572050978 3763 +1 1 0.568 0.568 -145.493 1.000 1.000 58.421 C17H13NO5 [M + H]+ C17H14NO5+ DQOOIMLCJZRUHW InChI=1S/C17H13NO5/c1-22-11-4-3-7-8(15(11)19)5-10-13-9(17(21)18-10)6-12(23-2)16(20)14(7)13/h3-6,19-20H,1-2H3,(H,18,21) Aristolactam E COC1=C(C2=CC3=C4C(=CC(=C(C4=C2C=C1)O)OC)C(=O)N3)O 2.600 162895464 COCONUT:(CNP0162844);SUPERNATURAL:(SN0072774);PUBCHEM:(162895464);LOTUS:(Q104987059);KNAPSACK:(DQOOIMLCJZRUHW-UHFFFAOYSA-N) 271581202 312.087 432 7.192 731125952070773083 731117699609799718 3764 +1 1 0.293 0.293 -224.201 1.000 0.484 51.678 C17H19NO3 [M + H]+ C17H20NO3+ XJOMECIQGMSDHB InChI=1S/C17H19NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-4,6-9,19-20H,5,10-12H2,(H,18,21) 3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid C1=CC(=CC=C1CCC(=O)NCCC2=CC=C(C=C2)O)O 2.700 387940 COCONUT:(CNP0156943);SUPERNATURAL:(SN0431946);PUBCHEM:(387940);PUBMED:(null) 3145794 286.144 432 7.193 731125937290045646 731117699647548458 3765 +1 1 0.732 0.775 -88.291 1.000 0.970 53.346 C36H36N2O8 [M + H]+ C36H37N2O8+ XYTYRVFKBJENPE InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44) Cannabisin D COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O)O 4.900 73022545;44584134;11592584;71448965 COCONUT:(CNP0205337);SUPERNATURAL:(SN0443678);KEGG:(C17908);PUBCHEM:(73022545 44584134 11592584 71448965);LOTUS:(Q105344664 Q105344662 Q105344661 Q105344663);PUBMED:(null);KNAPSACK:(XYTYRVFKBJENPE-UHFFFAOYSA-N) 271581522 625.256 432 7.193 731126048791424071 731117699685297198 3766 +1 1 0.147 0.147 -199.943 0.994 0.330 43.444 C15H19NO3 [M - H2O + H]+ C15H18NO2+ QAOBOKAYNNZLLZ InChI=1S/C15H19NO3/c1-11-3-2-4-13(9-11)14(17)10-16-7-5-12(6-8-16)15(18)19/h2-4,9,12H,5-8,10H2,1H3,(H,18,19) 1-[2-(3-Methylphenyl)-2-oxoethyl]-4-piperidinecarboxylic acid CC1=CC(=CC=C1)C(=O)CN2CCC(CC2)C(=O)O -0.200 56771134 PUBCHEM:(56771134) 2 244.133 432 7.194 731125935490689186 731117699723045938 3767 +1 1 0.120 0.120 -203.628 1.000 1.000 55.839 C19H26N2O3 [M + H]+ C19H27N2O3+ FCSMKFQCAQZBBR InChI=1S/C19H26N2O3/c1-3-23-16-8-7-15(13-17(16)24-4-2)9-12-21-18(22)19(14-20)10-5-6-11-19/h7-8,13H,3-6,9-12H2,1-2H3,(H,21,22) 1-cyano-N-[2-(3,4-diethoxyphenyl)ethyl]cyclopentane-1-carboxamide CCOC1=C(C=C(C=C1)CCNC(=O)C2(CCCC2)C#N)OCC 3.500 33723388 PUBCHEM:(33723388) 2 331.202 432 7.194 731125952750250342 731117700805176374 3768 +1 1 0.082 0.082 -257.170 1.000 0.799 39.354 C19H28N2O5 [M + H]+ C19H29N2O5+ GYWCLCPGMGOOIC InChI=1S/C19H28N2O5/c1-5-24-15-6-8-16(9-7-15)25-14-17(22)20-10-12-21(13-11-20)18(23)26-19(2,3)4/h6-9H,5,10-14H2,1-4H3 Tert-butyl 4-[2-(4-ethoxyphenoxy)acetyl]piperazine-1-carboxylate CCOC1=CC=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)OC(C)(C)C 2.400 84369796 PUBCHEM:(84369796) 2 365.208 432 7.195 731125956948748657 731117700847119418 3769 +1 1 0.092 0.092 -192.714 1.000 0.789 64.359 C17H17NO3 [M + H]+ C17H18NO3+ LNROXUZICLPHAL InChI=1S/C17H17NO3/c19-16(17(20)21)18-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,19)(H,20,21) C1=CC=C(C=C1)C(CCNC(=O)C(=O)O)C2=CC=CC=C2 3.300 16112063 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16112063) 16777218 284.129 432 7.195 731125950627932496 731117700884868158 3770 +1 1 0.029 0.029 -465.500 1.000 0.866 54.453 C29H34N2O10 [M + Na]+ C29H34N2NaO10+ NLFAPZSBRVCHGP InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33) Tetraethyl 2,2'-(methylenebis(4,1-phenyleneiminocarbonyl))bismalonate CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC 5.100 93932 NORMAN:(NS00052919);PUBCHEM:(93932) 262146 593.212 432 7.196 731125966138468766 731117700922616898 3771 +1 1 0.016 0.016 -187.927 0.999 0.577 75.142 C19H37NO10 [M + H]+ C19H38NO10+ YNZRIVUMGLKKMV InChI=1S/C19H37NO10/c1-21-8-10-13(23-3)15(12(20)18(27-7)28-10)30-19-17(26-6)16(25-5)14(24-4)11(29-19)9-22-2/h10-19H,8-9,20H2,1-7H3 (2R,5R)-2,5-dimethoxy-6-(methoxymethyl)-4-[(5R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-3-amine COCC1C(C(C(C(O1)OC)N)OC2C(C(C(C(O2)COC)OC)OC)OC)OC -1.800 91502394;59928132 PUBCHEM:(91502394 59928132) 2 440.250 432 7.196 731125941513709808 731117700960365638 3772 +1 1 0.463 0.463 -155.021 1.000 1.000 100.462 C19H23NO5 [M + H]+ C19H24NO5+ XSIAIKDIIHRNAM InChI=1S/C19H23NO5/c21-18(20-9-2-1-3-10-20)14-25-19(22)8-6-15-5-7-16-17(13-15)24-12-4-11-23-16/h5-8,13H,1-4,9-12,14H2 (2-oxo-2-piperidin-1-ylethyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate C1CCN(CC1)C(=O)COC(=O)C=CC2=CC3=C(C=C2)OCCCO3 2.600 7725162 PUBCHEM:(7725162) 2 346.166 432 7.197 731125930289752179 731117700998114378 3773 +1 1 0.035 0.035 -412.698 1.000 0.396 54.432 C29H34N2O10 [M + H]+ C29H35N2O10+ NLFAPZSBRVCHGP InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33) Tetraethyl 2,2'-(methylenebis(4,1-phenyleneiminocarbonyl))bismalonate CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC 5.100 93932 NORMAN:(NS00052919);PUBCHEM:(93932) 262146 571.230 432 7.197 731125938871298267 731117701040057422 3774 +1 1 0.670 0.670 -170.186 1.000 0.839 68.420 C16H17NO3 [M + H]+ C16H18NO3+ OCRUDDLKDFDNGT InChI=1S/C16H17NO3/c18-11-14(19)15(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13/h1-10,14-15,18-19H,11H2,(H,17,20) N-[(1S)-2,3-dihydroxy-1-phenylpropyl]benzamide C1=CC=C(C=C1)C(C(CO)O)NC(=O)C2=CC=CC=C2 1.400 14650575;10400978;10423318;12986278;11818101 CHEBI:(180507);PUBCHEM:(14650575 10400978 10423318 12986278 11818101) 34 272.129 432 7.197 731125930163923048 731117701077806162 3775 +1 1 0.370 0.370 -112.745 1.000 1.000 195.362 C23H26O7 [M + H]+ C23H27O7+ VPSNRNADTQYGQE InChI=1S/C23H26O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12,20H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydrofuran-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(OC(=C1C)C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 3.900 162897990;162897991 COCONUT:(CNP0165697);SUPERNATURAL:(SN0396790);PUBCHEM:(162897990 162897991);LOTUS:(Q105290977) 271581186 415.176 432 7.198 731126058882919599 731117701161692250 3777 +1 1 -Infinity -Infinity -650.971 1.000 1.000 161.883 C36H45N5O13 [M + H]+ C36H46N5O13+ RNDKSGOCWISZDC InChI=1S/C36H45N5O13/c1-6-7-10-41(34(48)54-17-53-33(47)23-9-8-11-52-23)16-25(42)38-24-14-22(39(2)3)19-12-18-13-21-28(40(4)5)30(44)26(32(37)46)31(45)35(21,49)15-20(18)29(43)27(19)36(24,50)51/h8-9,11,14-15,18,21,24,28,45,49-51H,6-7,10,12-13,16-17H2,1-5H3,(H2,37,46)(H,38,42) [[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,1,10,10a-tetrahydroxy-8,12-dioxo-2,5,5a,6,6a,7-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-butylcarbamoyl]oxymethyl furan-2-carboxylate CCCCN(CC(=O)NC1C=C(C2=C(C1(O)O)C(=O)C3=CC4(C(CC3C2)C(C(=O)C(=C4O)C(=O)N)N(C)C)O)N(C)C)C(=O)OCOC(=O)C5=CC=CO5 0.000 66675038 PUBCHEM:(66675038) 2 756.308 432 7.198 731126059260406971 731117701123943510 3776 +1 1 0.074 0.074 -663.191 0.995 0.921 95.865 C38H36N2O11 [M + H]+ C38H37N2O11+ HAWBCBZGKXODOD InChI=1S/C38H36N2O11/c1-18-34(45)38(47,48)35(46)37(49-18)51-28-17-26-30(32(43)25(28)16-21-9-6-10-22(15-21)36(39)40)31(42)24-13-14-27(50-19(2)41)23(29(24)33(26)44)12-11-20-7-4-3-5-8-20/h3-15,17-18,34-37,43,45-48H,16,39-40H2,1-2H3 6-{[3-(diaminomethyl)phenyl]methyl}-5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-7-[(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy]-9,10-dihydroanthracen-2-yl acetate CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)C(=O)C4=C(C3=O)C=CC(=C4C=CC5=CC=CC=C5)OC(=O)C)O)CC6=CC(=CC=C6)C(N)N)O)(O)O)O 2.600 162825001;162825002;162825003 COCONUT:(CNP0088670);SUPERNATURAL:(SN0120576);PUBCHEM:(162825001 162825002 162825003) 3145730 697.240 432 7.199 731126082790452595 731117701203635294 3778 +1 2 -Infinity -Infinity -321.645 0.470 0.818 85.923 C19H37N5O11 [M + K]+ C19H37KN5O11+ SKEYIZNDTHRXMS InChI=1S/C19H37N5O11/c20-5-1-6(21)16(14(29)15(5)34-17-7(22)2-8(26)9(3-25)32-17)35-18-13(28)11(23)12(27)10(33-18)4-31-19(24)30/h5-18,25-29H,1-4,20-23H2,(H2,24,30) 3'-deoxycarbamoylkanamycin C C1C(C(C(C(C1N)OC2C(C(C(C(O2)COC(=O)N)O)N)O)O)OC3C(CC(C(O3)CO)O)N)N -6.500 90657924;90657925 METACYC:(CPD-14160);PUBCHEM:(90657924 90657925);PUBMED 2114 550.214 432 7.206 731125941975083259 731117701279132774 3780 +1 1 0.036 0.036 -185.331 1.000 1.000 68.209 C17H21NO6 [M + H]+ C17H22NO6+ AKOHLKVQTHIQGP InChI=1S/C17H21NO6/c1-6-14(19)22-9-17(7-2,10-23-15(20)12(3)4)11-24-16(21)13(5)8-18/h6H,1,3,5,7,9-11H2,2,4H3 [2-(2-Methylprop-2-enoyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] 2-cyanoprop-2-enoate CCC(COC(=O)C=C)(COC(=O)C(=C)C)COC(=O)C(=C)C#N 3.000 157144575 PUBCHEM:(157144575) 2 336.145 432 7.206 731125946056141091 731117701241384034 3779 +1 1 0.179 0.179 -332.910 1.000 1.000 136.242 C17H29NO2 [M + H]+ C17H30NO2+ MSUGIXBDDWIMPG InChI=1S/C17H29NO2/c1-6-18-16(19)12-14(3)9-7-8-13(2)10-11-15-17(4,5)20-15/h8,12,15H,6-7,9-11H2,1-5H3,(H,18,19) 2,6-Nonadienamide, 9-(3,3-dimethyloxiranyl)-N-ethyl-3,7-dimethyl- CCNC(=O)C=C(C)CCC=C(C)CCC1C(O1)(C)C 3.800 6440903 MESH:(6440903);PUBCHEM:(6440903);PUBMED:(null) 70 280.228 433 7.209 731125943732496646 731117701337853034 3781 +1 1 0.040 0.040 -208.579 1.000 1.000 78.499 C27H36O12 [M + H]+ C27H37O12+ NTFSDDAPJUZHPD InChI=1S/C27H36O12/c1-34-17-6-4-13(8-19(17)35-2)22(30)16-12-37-26(15(16)10-28)14-5-7-18(20(9-14)36-3)38-27-25(33)24(32)23(31)21(11-29)39-27/h4-9,15-16,21-33H,10-12H2,1-3H3 Tinosposide B COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC -0.200 21577103;101345606;162918190;162918191;73802912 COCONUT:(CNP0187537);SUPERNATURAL:(SN0254670);PUBCHEM:(21577103 101345606 162918190 162918191 73802912);LOTUS:(Q105185424) 271581186 553.229 433 7.209 731125963185678728 731117701379796078 3782 +1 1 0.808 0.808 -30.387 1.000 0.999 77.081 C38H40N2O10 [M + H]+ C38H41N2O10+ IFNFMIMLJKQPGW InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46) 7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-N2,N3-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O 4.800 163043958;163043959;45360150;46888126 COCONUT:(CNP0325633);SUPERNATURAL:(SN0144311);PUBCHEM:(163043958 163043959 45360150 46888126);LOTUS:(Q105112254);GNPS:(CCMSLIB00000847776 CCMSLIB00000846682);PUBMED:(null) 271585346 685.277 433 7.210 731125974808095181 731117701438516338 3783 +1 1 0.971 0.971 -114.240 1.000 1.000 68.422 C38H40N2O10 [M + Na]+ C38H40N2NaO10+ IFNFMIMLJKQPGW InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46) 7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-N2,N3-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O 4.800 163043958;163043959;45360150;46888126 COCONUT:(CNP0325633);SUPERNATURAL:(SN0144311);PUBCHEM:(163043958 163043959 45360150 46888126);LOTUS:(Q105112254);GNPS:(CCMSLIB00000847776 CCMSLIB00000846682);PUBMED:(null) 271585346 707.258 433 7.212 731125982366231052 731117701484653686 3784 +1 1 0.299 0.299 -265.968 1.000 1.000 73.680 C14H15NO4 [M + H]+ C14H16NO4+ YGGASQPEKIGCKJ InChI=1S/C14H15NO4/c16-14(15-5-7-17-8-6-15)4-2-11-1-3-12-13(9-11)19-10-18-12/h1-4,9H,5-8,10H2 Sid17403365 C1COCCN1C(=O)C=CC2=CC3=C(C=C2)OCO3 1.378 682144;682145;1628323 COCONUT:(CNP0117006);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0449573);PUBCHEM:(682144 682145 1628323);LOTUS:(Q105348074);PUBMED:(null) 338690114 262.108 433 7.219 731126023743040367 731117701564345470 3786 +1 1 0.022 0.022 -364.614 0.988 0.975 61.128 C28H28N2O8 [M + H]+ C28H29N2O8+ UMGZXAWJHTVYTI InChI=1S/C28H28N2O8/c1-13-23(33)21(15(3)31)25-22(24(13)34)28(4)19(38-25)12-17(32)20(26(28)35)14(2)29-16-7-9-30(10-8-16)27(36)18-6-5-11-37-18/h5-6,11-12,16,29,33-34H,7-10H2,1-4H3 10-acetyl-4-(1-{[1-(furan-2-carbonyl)piperidin-4-yl]amino}ethylidene)-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),6,10,12-tetraene-3,5-dione CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(=C(C)NC4CCN(CC4)C(=O)C5=CC=CO5)C3=O)O2)C)C(=O)C)O 3.200 163084448;133542874;121542191 COCONUT:(CNP0394700);SUPERNATURAL:(SN0374180);PUBCHEM:(163084448 133542874 121542191) 3145730 521.193 433 7.219 731126038796397594 731117701602094210 3787 +1 1 0.031 0.031 -150.726 1.000 1.000 357.236 C15H18O5 [M + H]+ C15H19O5+ AMYJKZMRGSHIBN InChI=1S/C15H18O5/c1-9(2)6-12(16)15(11(5)8-14(18)20-15)19-13(17)7-10(3)4/h6-8H,1-5H3 CC1=CC(=O)OC1(C(=O)C=C(C)C)OC(=O)C=C(C)C 2.787 TeroMol:(TKC207520) 8388608 279.123 433 7.220 731126094794550831 731117701639842950 3788 +1 1 0.033 0.033 -570.014 1.000 0.988 50.726 C21H35NO7 [M + H]+ C21H36NO7+ JCHCKMYYUXDCOB InChI=1S/C21H35NO7/c23-12-16-20(28)21(29)19(27)15(22-16)5-3-1-2-4-6-17(25)18(26)11-13-7-9-14(24)10-8-13/h7-10,15-29H,1-6,11-12H2 Glyphaeaside C C1=CC(=CC=C1CC(C(CCCCCCC2C(C(C(C(N2)CO)O)O)O)O)O)O 0.600 101883113 MESH:(101883113);PUBCHEM:(101883113);PUBMED:(null) 70 414.249 433 7.221 731125947482204473 731117701677591690 3789 +1 1 0.141 0.141 -194.554 1.000 1.000 179.131 C19H21NO4 [M + H]+ C19H22NO4+ PEWYYIYWDVMLBT InChI=1S/C19H21NO4/c1-2-10-22-13-16-4-3-9-20(12-16)19(21)8-6-15-5-7-17-18(11-15)24-14-23-17/h1,5-8,11,16H,3-4,9-10,12-14H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]prop-2-en-1-one C#CCOCC1CCCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.300 90505400 PUBCHEM:(90505400) 2 328.155 434 7.225 731125961298241916 731117701719534734 3790 +1 1 0.060 0.060 -271.329 0.968 0.872 67.084 C15H15ClN2O5S [M + H]+ C15H16ClN2O5S+ KDRUOLUGIPIVOD InChI=1S/C15H15ClN2O5S/c1-3-23-15(20)13-5-4-8-18(13)24(21,22)14-9-11(16)6-7-12(14)17-10(2)19/h4-9H,3H2,1-2H3,(H,17,19) 1H-Pyrrole-2-carboxylic acid, 1-((2-(acetylamino)-5-chlorophenyl)sulfonyl)-, ethyl ester CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)C 2.800 464827 PUBCHEMANNOTATIONBIO;PUBCHEM:(464827);DSSTox:(DTXSID60169728);PUBMED 137455730754 371.046 434 7.229 731126061227535576 731117701757283474 3791 +1 1 0.775 0.775 -110.283 1.000 0.997 39.126 C16H17NO3 [M - H2O + H]+ C16H16NO2+ OCRUDDLKDFDNGT InChI=1S/C16H17NO3/c18-11-14(19)15(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13/h1-10,14-15,18-19H,11H2,(H,17,20) N-[(1S)-2,3-dihydroxy-1-phenylpropyl]benzamide C1=CC=C(C=C1)C(C(CO)O)NC(=O)C2=CC=CC=C2 1.400 14650575;10400978;10423318;12986278;11818101 CHEBI:(180507);PUBCHEM:(14650575 10400978 10423318 12986278 11818101) 34 254.118 434 7.235 731126095075569210 731117701795032214 3792 +1 1 0.131 0.131 -264.488 1.000 1.000 69.601 C16H21NO5 [M + H]+ C16H22NO5+ IQFZJNCETIGXIO InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-10-12(9-13(17)14(18)19)21-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19) (2S,4S)-1-(tert-butoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid CC(C)(C)OC(=O)N1CC(CC1C(=O)O)OC2=CC=CC=C2 2.600 86310632;53929674;53929675;4712519;74788387;56845566;2756009;2756010 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(86310632 53929674 53929675 4712519 74788387 56845566 2756009 2756010) 67108866 308.150 434 7.236 731126101765484165 731117701870529694 3794 +1 1 0.116 0.116 -131.675 1.000 0.937 8.143 C16H17NO3 [M + Na]+ C16H17NNaO3+ CVUXFSRJFRAEAX InChI=1S/C16H17NO3/c18-14(12-7-3-1-4-8-12)11-17-16(20)15(19)13-9-5-2-6-10-13/h1-10,14-15,18-19H,11H2,(H,17,20) (2R)-N-[(2R)-2-Hydroxy-2-phenylethyl]-2-hydroxy-2-phenylacetamide C1=CC=C(C=C1)C(CNC(=O)C(C2=CC=CC=C2)O)O 1.400 102071056;102071057;102071058;102071059 PUBCHEM:(102071056 102071057 102071058 102071059) 2 294.111 434 7.236 731125967614863804 731117701946027174 3796 +1 1 0.444 0.444 -187.936 1.000 0.500 102.845 C19H25NO5 [M + H]+ C19H26NO5+ WMQITLXGPVYCCS InChI=1S/C19H25NO5/c1-22-10-11-23-13-16-6-8-20(9-7-16)19(21)5-3-15-2-4-17-18(12-15)25-14-24-17/h2-5,12,16H,6-11,13-14H2,1H3 (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyethoxymethyl)piperidin-1-yl]prop-2-en-1-one COCCOCC1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.423 49735199 PUBCHEM:(49735199) 2 348.181 434 7.236 731125997096626845 731117701908278434 3795 +1 1 0.069 0.069 -191.620 1.000 1.000 171.829 C24H28O7 [M + H]+ C24H29O7+ CYOJXGPVKJCTDI InChI=1S/C24H28O7/c1-12-7-15-9-17(26-4)21(27-5)23(28-6)19(15)20-16(8-13(12)2)10-18-22(30-11-29-18)24(20)31-14(3)25/h9-10,12-13H,7-8,11H2,1-6H3 [(9R,10S)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-yl] acetate CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC(=O)C)OCO3 4.900 21669916 PUBCHEM:(21669916) 2 429.192 434 7.238 731126113392094915 731117701987970218 3797 +1 1 0.136 0.136 -298.888 0.891 0.455 91.709 C24H32O11 [M + H3N + H]+ C24H36NO11+ XQDGBKBJBQZHKL InChI=1S/C24H32O11/c1-2-14-11-33-23(31)17(12-34-24-22(30)21(29)20(28)18(10-25)35-24)16(14)9-19(27)32-8-7-13-3-5-15(26)6-4-13/h2-6,16-18,20-22,24-26,28-30H,7-12H2,1H3 Griffithoside A CC=C1COC(=O)C(C1CC(=O)OCCC2=CC=C(C=C2)O)COC3C(C(C(C(O3)CO)O)O)O -0.400 102170421 TeroMol:(TKC019950);PUBCHEM:(102170421) 8388610 514.229 434 7.238 731125966264297898 731117702029913262 3798 +1 1 0.264 0.264 -194.353 1.000 0.333 100.376 C19H23NO4 [M + H]+ C19H24NO4+ AUWUIJDYXIDLJM InChI=1S/C19H23NO4/c1-2-11-22-13-16-7-9-20(10-8-16)19(21)6-4-15-3-5-17-18(12-15)24-14-23-17/h2-6,12,16H,1,7-11,13-14H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(prop-2-enoxymethyl)piperidin-1-yl]prop-2-en-1-one C=CCOCC1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 3.091 49734608 PUBCHEM:(49734608) 2 330.171 434 7.239 731126126436380466 731117702071856306 3799 +1 1 0.483 0.483 -85.308 1.000 1.000 326.429 C15H20O3 [M + H]+ C15H21O3+ PZQLQSNITGNRMK InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3 2Alpha-Hydroxy-Eudesm-3,11(13)-Dien-12,8Beta-Olide CC1=C(CCC2(C1CC3C(C2)OC(=O)C3=C)C)O 2.300 163105616;163105617 COCONUT:(CNP0425692);SUPERNATURAL:(SN0299449);PUBCHEM:(163105616 163105617);LOTUS:(Q105217089);KNAPSACK:(PZQLQSNITGNRMK-UHFFFAOYSA-N) 271581202 249.149 434 7.239 731125969040927174 731117702117993654 3800 +1 1 0.084 0.084 -315.459 0.999 0.989 62.148 C24H32O11 [M + Na]+ C24H32NaO11+ ZNBDNVHBHPKCDB InChI=1S/C24H32O11/c25-12-24-16-14(17(26)21(24)35-24)8-10-30-22(16)34-23-20(29)19(28)18(27)15(33-23)11-32-31-9-4-7-13-5-2-1-3-6-13/h1-7,14-23,25-29H,8-12H2 Piscroside B C1COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)COOCC=CC5=CC=CC=C5)O)O)O -1.200 102256851 TeroMol:(TKC020401);PUBCHEM:(102256851) 8388610 519.184 434 7.239 731125983091845655 731117702155742394 3801 +1 1 0.315 0.315 -203.712 1.000 0.998 181.529 C24H32O11 [M + H]+ C24H33O11+ RXFAHMDDDPTSEU InChI=1S/C24H32O11/c1-12(2)17-7-9-18(10-8-17)23(29)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)19(34-24)11-30-13(3)25/h9,17,19-22,24H,1,7-8,10-11H2,2-6H3 [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate CC(=C)C1CCC(=CC1)C(=O)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 1.931 15226312 PUBCHEM:(15226312) 2 497.202 434 7.240 731125977370814947 731117702197685438 3802 +1 1 0.015 0.015 -768.212 1.000 0.997 88.798 C26H39NO9 [M + H]+ C26H40NO9+ JFCZKYSQJFCXMV InChI=1S/C26H39NO9/c1-7-17(4)14-25(5,34)22(31)21(30)23(32)27-20(16(2)3)24(33)36-18(26(6)15-35-26)12-10-8-9-11-13-19(28)29/h7-13,16,18,20-22,30-31,34H,14-15H2,1-6H3,(H,27,32)(H,28,29) 8-({3-methyl-2-[(1,2,3,4-tetrahydroxy-4,6-dimethyloct-6-en-1-ylidene)amino]butanoyl}oxy)-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid CC=C(C)CC(C)(C(C(C(=O)NC(C(C)C)C(=O)OC(C=CC=CC=CC(=O)O)C1(CO1)C)O)O)O 2.100 101065734;162916498;162916499 COCONUT:(CNP0185790);SUPERNATURAL:(SN0163772);PUBCHEM:(101065734 162916498 162916499);LOTUS:(Q105126612) 271581186 510.271 434 7.241 731126160062115873 731117702239628482 3803 +1 1 0.127 0.127 -289.095 0.997 0.401 57.038 C24H32O11 [M - H4O2 + H]+ C24H29O9+ ZNBDNVHBHPKCDB InChI=1S/C24H32O11/c25-12-24-16-14(17(26)21(24)35-24)8-10-30-22(16)34-23-20(29)19(28)18(27)15(33-23)11-32-31-9-4-7-13-5-2-1-3-6-13/h1-7,14-23,25-29H,8-12H2 Piscroside B C1COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)COOCC=CC5=CC=CC=C5)O)O)O -1.200 102256851 TeroMol:(TKC020401);PUBCHEM:(102256851) 8388610 461.181 434 7.241 731126173039292618 731117702277377222 3804 +1 1 0.187 0.187 -157.082 1.000 1.000 97.831 C17H20N2O3 [M + H]+ C17H21N2O3+ PPSSZWOYSHYRJP InChI=1S/C17H20N2O3/c1-21-15-7-3-13(4-8-15)11-18-17(20)19-12-14-5-9-16(22-2)10-6-14/h3-10H,11-12H2,1-2H3,(H2,18,19,20) 1,3-bis[(4-methoxyphenyl)methyl]urea COC1=CC=C(C=C1)CNC(=O)NCC2=CC=C(C=C2)OC 2.300 268493 COCONUT:(CNP0370897);SUPERNATURAL:(SN0291897);PUBCHEM:(268493);DSSTox:(DTXSID80296303);LOTUS:(Q82036830) 137710534658 301.155 435 7.243 731126175027392763 731117702315125962 3805 +1 2 0.120 0.120 -190.266 0.272 0.228 73.265 C12H14N2O3 [M + H]+ C12H15N2O3+ ICTDEVBGZWNOMW InChI=1S/C12H14N2O3/c1-13-9-5-2-3-6-10(9)14(12(13)17)8-4-7-11(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,15,16) 4-(3-Methyl-2-oxobenzimidazol-1-yl)butanoic acid CN1C2=CC=CC=C2N(C1=O)CCCC(=O)O 1.381 43628507 PUBCHEM:(43628507) 2 235.108 435 7.243 731125986812193326 731117702352874702 3806 +1 1 0.228 0.228 -366.743 0.996 0.958 65.833 C28H29N3O5 [M + H]+ C28H30N3O5+ VKDIRYPPKAPEDT InChI=1S/C28H29N3O5/c32-17-16-29-26(33)24(18-21-10-4-1-5-11-21)30-27(34)25(19-22-12-6-2-7-13-22)31-28(35)36-20-23-14-8-3-9-15-23/h1-15,17,24-25H,16,18-20H2,(H,29,33)(H,30,34)(H,31,35) Cbz-D-Phe-Phe-Gly-al C1=CC=C(C=C1)CC(C(=O)NCC=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 3.600 132275081 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(132275081) 16777218 488.218 435 7.243 731125988435388984 731117702390623442 3807 +1 1 0.333 0.333 -274.995 1.000 1.000 111.877 C36H38N2O9 [M + H]+ C36H39N2O9+ RMSITXIMTOOGNZ InChI=1S/C36H38N2O9/c1-45-31-22-26(9-14-29(31)41)34(43)35(36(44)38-20-18-24-5-12-28(40)13-6-24)47-30-15-7-25(21-32(30)46-2)8-16-33(42)37-19-17-23-3-10-27(39)11-4-23/h3-16,21-22,34-35,39-41,43H,17-20H2,1-2H3,(H,37,42)(H,38,44) Cannabisin E COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)OC(C(C3=CC(=C(C=C3)O)OC)O)C(=O)NCCC4=CC=C(C=C4)O 4.600 163079851;163079852;76514173;101920423;71448966;57333706 COCONUT:(CNP0385335);CHEBI:(182966);SUPERNATURAL:(SN0329596);KEGG:(C17909);MESH:(71448966);PUBCHEM:(163079851 163079852 76514173 101920423 71448966 57333706);DSSTox:(DTXSID801019066);LOTUS:(Q105241027 Q105241030);PUBMED:(null);KNAPSACK:(RMSITXIMTOOGNZ-UHFFFAOYSA-N) 137710535030 643.266 435 7.251 731126278479901885 731117702470315226 3809 +1 1 0.250 0.250 -168.210 1.000 1.000 57.019 C15H21NO3 [M + H]+ C15H22NO3+ DJUNVOVCBMWGOO InChI=1S/C15H21NO3/c1-18-13-7-6-12(10-14(13)19-2)11-15(17)16-8-4-3-5-9-16/h6-7,10H,3-5,8-9,11H2,1-2H3 2-(3,4-Dimethoxyphenyl)-1-(piperidin-1-yl)ethanone COC1=C(C=C(C=C1)CC(=O)N2CCCCC2)OC 2.642 5015754 PUBCHEM:(5015754) 2 264.160 435 7.254 731125978419390965 731117702512258270 3810 +1 1 0.074 0.165 -368.887 1.000 1.000 200.419 C18H27NO2 [M + H]+ C18H28NO2+ RYLKCBIRJRQVGH InChI=1S/C18H27NO2/c1-3-5-6-8-14-12-16(20)18(17(21)13-14)15-9-7-11-19(15)10-4-2/h4,12-13,15,20-21H,2-3,5-11H2,1H3 5-pentyl-2-[1-(prop-2-en-1-yl)pyrrolidin-2-yl]benzene-1,3-diol CCCCCC1=CC(=C(C(=C1)O)C2CCCN2CC=C)O 4.600 162807261 COCONUT:(CNP0045558);SUPERNATURAL:(SN0338664);PUBCHEM:(162807261) 3145730 290.212 435 7.255 731125991274932803 731117702550007010 3811 +1 2 0.010 0.010 -300.299 0.071 0.197 40.653 C21H23N5O4 [M + H]+ C21H24N5O4+ BZZBCWGVKZSJKG InChI=1S/C21H23N5O4/c22-11-12-24-19(27)16-7-3-14(4-8-16)1-2-15-5-9-17(10-6-15)20(28)25-18(13-23)21(29)26-30/h3-10,18,30H,11-13,22-23H2,(H,24,27)(H,25,28)(H,26,29) N-(2-aminoethyl)-4-[2-[4-[[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]ethynyl]benzamide C1=CC(=CC=C1C#CC2=CC=C(C=C2)C(=O)NC(CN)C(=O)NO)C(=O)NCCN -0.500 147183160 PUBCHEM:(147183160) 2 410.182 436 7.262 731125981909051905 731117702587755750 3812 +1 1 0.475 0.834 -152.049 0.998 0.515 88.879 C18H20O8 [M - H2O + H]+ C18H19O7+ MMESXCQWMJEGBH InChI=1S/C18H20O8/c1-11(19)25-14-8-9-15(26-12(2)20)18(23,16(14)21)10-24-17(22)13-6-4-3-5-7-13/h3-9,14-16,21,23H,10H2,1-2H3 [2,5-bis(acetyloxy)-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate CC(=O)OC1C=CC(C(C1O)(COC(=O)C2=CC=CC=C2)O)OC(=O)C 0.400 162911228;76448853;56958772;132849059 COCONUT:(CNP0180103);SUPERNATURAL:(SN0229373);PUBCHEM:(162911228 76448853 56958772 132849059);LOTUS:(Q105167696) 271581186 347.113 436 7.264 731125983263812130 731117702625504490 3813 +1 1 0.337 0.337 -233.016 1.000 0.982 74.112 C16H16O6 [M + H]+ C16H17O6+ BEAWCJLFOGVYMB InChI=1S/C16H16O6/c1-10(17)22-14-8-7-13(18)15(19)12(14)9-21-16(20)11-5-3-2-4-6-11/h2-9,13-15,18-19H,1H3 Cleistodienediol CC(=O)OC1C=CC(C(C1=COC(=O)C2=CC=CC=C2)O)O 0.400 132849051 SUPERNATURAL:(SN0023009);PUBCHEM:(132849051);PUBMED:(null) 1048642 305.103 436 7.264 731126001156713167 731117702701001970 3815 +1 1 0.265 0.388 -136.573 1.000 0.988 77.828 C18H20O8 [M + Na]+ C18H20NaO8+ MAIHNXWUKKJTIY InChI=1S/C18H20O8/c1-11(19)25-14-8-9-15(21)18(23,16(14)26-12(2)20)10-24-17(22)13-6-4-3-5-7-13/h3-9,14-16,21,23H,10H2,1-2H3 [5,6-bis(acetyloxy)-1,2-dihydroxycyclohex-3-en-1-yl]methyl benzoate CC(=O)OC1C=CC(C(C1OC(=O)C)(COC(=O)C2=CC=CC=C2)O)O 0.400 5315149;101630856;162867122;162867123;76448852;56958771;56958932;92466441;132849058 COCONUT:(CNP0130780);SUPERNATURAL:(SN0220266);PUBCHEM:(5315149 101630856 162867122 162867123 76448852 56958771 56958932 92466441 132849058);LOTUS:(Q105160349 Q105160350);PUBMED:(null) 271581250 387.106 436 7.264 731126001462897371 731117702663253230 3814 +1 1 0.022 0.035 -465.686 0.994 0.986 69.649 C25H31NO7 [M + H]+ C25H32NO7+ CURZPSVPHCAUTE InChI=1S/C25H31NO7/c1-7-15(4)23(28)20-12-21(33-17(6)27)26-11-10-19(22(20)26)14-32-25(30)18(9-3)13-31-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3 3-{[3-(acetyloxy)-1-(2-methylbut-2-enoyl)-2,3-dihydro-1H-pyrrolizin-7-yl]methoxy}-2-ethylidene-3-oxopropyl 2-methylbut-2-enoate CC=C(C)C(=O)C1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C(=CC)C)OC(=O)C 3.000 162852504;162852505 COCONUT:(CNP0114989);SUPERNATURAL:(SN0056102);PUBCHEM:(162852504 162852505);LOTUS:(Q111239003) 271581186 458.218 436 7.264 731126021201292083 731117702738750710 3816 +1 1 0.614 0.614 -136.249 1.000 1.000 143.107 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 436 7.271 731126019733285672 731117702881357050 3817 +1 1 0.105 0.105 -263.219 1.000 1.000 130.268 C27H38O12 [M + H]+ C27H39O12+ DDCMYHVJRJUSRK InChI=1S/C27H38O12/c1-5-16-17-11-20(28)35-10-9-14(2)7-6-8-15(3)24(32)36-13-19-21(29)22(30)23(31)27(38-19)39-26(16)37-12-18(17)25(33)34-4/h5,8,12,14,17,19,21-23,26-27,29-31H,6-7,9-11,13H2,1-4H3 methyl 26-ethylidene-22,23,24-trihydroxy-13,17-dimethyl-9,18-dioxo-2,4,10,19,25-pentaoxatricyclo[19.3.1.1³,⁷]hexacosa-5,16-diene-6-carboxylate CC=C1C2CC(=O)OCCC(CCC=C(C(=O)OCC3C(C(C(C(O3)OC1OC=C2C(=O)OC)O)O)O)C)C 1.000 85174048;162992551;119079177;100917669;10530774 COCONUT:(CNP0265590);TeroMol:(TKC020554);SUPERNATURAL:(SN0062586);PUBCHEM:(85174048 162992551 119079177 100917669 10530774);LOTUS:(Q104976210) 279969794 555.244 436 7.272 731125995276298863 731117702923300094 3818 +1 1 0.536 0.536 -149.578 1.000 1.000 115.305 C19H23NO5 [M + H]+ C19H24NO5+ XSIAIKDIIHRNAM InChI=1S/C19H23NO5/c21-18(20-9-2-1-3-10-20)14-25-19(22)8-6-15-5-7-16-17(13-15)24-12-4-11-23-16/h5-8,13H,1-4,9-12,14H2 (2-oxo-2-piperidin-1-ylethyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate C1CCN(CC1)C(=O)COC(=O)C=CC2=CC3=C(C=C2)OCCCO3 2.600 7725162 PUBCHEM:(7725162) 2 346.166 436 7.272 731125998287809220 731117702961048834 3819 +1 1 0.058 0.058 -252.932 0.613 0.760 85.507 C16H16Cl2O7 [M + H]+ C16H17Cl2O7+ VGDCFUPJKMVWMA InChI=1S/C16H16Cl2O7/c1-23-8-2-7-3-9(24-14(22)12(7)10(19)4-8)5-16(15(17)18)6-11(20)13(21)25-16/h2-4,7,11-12,15,19-20H,5-6H2,1H3 Dichlorodiaportinolide COC1=CC2C=C(OC(=O)C2C(=C1)O)CC3(CC(C(=O)O3)O)C(Cl)Cl 1.600 163082453;134692089 COCONUT:(CNP0390106);CHEBI:(141344);SUPERNATURAL:(SN0389371);PUBCHEM:(163082453 134692089) 3145762 391.036 436 7.274 731126065522502937 731117702998797574 3820 +1 1 0.159 0.159 -254.153 1.000 1.000 52.339 C15H17NO5 [M + H]+ C15H18NO5+ NEKIMNUEGJPOGQ InChI=1S/C15H17NO5/c1-11(17)21-13(15(20)16-10-9-14(18)19)8-7-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,16,20)(H,18,19) 3-(2'-Acetoxy-4-Phenylbut-3'-Enoylamino)Propionic Acid CC(=O)OC(C=CC1=CC=CC=C1)C(=O)NCCC(=O)O 1.300 162958470;76415897;56833478 COCONUT:(CNP0229451);SUPERNATURAL:(SN0243201);PUBCHEM:(162958470 76415897 56833478);LOTUS:(Q105178000 Q105177999) 271581186 292.119 437 7.275 731125993690851940 731117703036546314 3821 +1 1 0.943 0.943 -83.371 1.000 1.000 83.882 C16H17NO4 [M + H]+ C16H18NO4+ BVFLEPVRTQXJQL InChI=1S/C16H17NO4/c18-16(17-7-9-19-10-8-17)4-2-1-3-13-5-6-14-15(11-13)21-12-20-14/h1-6,11H,7-10,12H2 5-(1,3-Benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one C1COCCN1C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 1.879 6445256;213320 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445256 213320);PUBMED:(null) 67108930 288.124 437 7.277 731126069012163900 731117703074295054 3822 +1 1 0.105 0.105 -290.769 1.000 1.000 22.410 C15H17NO5 [M + Na]+ C15H17NNaO5+ ASKGCQPTVGHWSJ InChI=1S/C15H17NO5/c1-10-7-15(18)21-13-8-11(3-4-12(10)13)20-9-14(17)16-5-6-19-2/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17) N-(2-methoxyethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NCCOC 1.526 1845488 COCONUT:(CNP0295309);SUPERNATURAL:(SN0014136);PUBCHEM:(1845488) 3145730 314.101 437 7.280 731126063949638894 731117703116238098 3823 +1 2 0.053 0.053 -284.566 0.265 0.520 42.404 C26H31FN2O5 [M + H]+ C26H32FN2O5+ OLLLUULVJYYPKA InChI=1S/C26H31FN2O5/c1-5-15-34-20-12-9-18(16-21(20)33-4)23-22(24(30)17-7-10-19(27)11-8-17)25(31)26(32)29(23)14-6-13-28(2)3/h7-12,16,23,30H,5-6,13-15H2,1-4H3 (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione CCCOC1=C(C=C(C=C1)C2C(=C(C3=CC=C(C=C3)F)O)C(=O)C(=O)N2CCCN(C)C)OC 4.300 28720952;28720960;6089857;5864235;98375224;98375225;3572283;3572284 PUBCHEM:(28720952 28720960 6089857 5864235 98375224 98375225 3572283 3572284) 2 471.229 437 7.281 731126086410137025 731117703153986838 3824 +1 1 0.060 0.060 -599.163 1.000 0.964 47.223 C29H34N6O6 [M + Na]+ C29H34N6NaO6+ GGCQDCNGBGTZME InChI=1S/C29H34N6O6/c1-34-13-5-8-24(34)28(38)35-17-20(32-29(39)31-19-6-4-7-22(15-19)41-3)16-25(35)27(37)33-23(26(30)36)14-18-9-11-21(40-2)12-10-18/h4-13,15,20,23,25H,14,16-17H2,1-3H3,(H2,30,36)(H,33,37)(H2,31,32,39) 3-(4-methoxyphenyl)-2-[(4-{[(3-methoxyphenyl)carbamoyl]amino}-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl)formamido]propanamide CN1C=CC=C1C(=O)N2CC(CC2C(=O)NC(CC3=CC=C(C=C3)OC)C(=O)N)NC(=O)NC4=CC(=CC=C4)OC 1.600 3813843;11882049 COCONUT:(CNP0032289);SUPERNATURAL:(SN0104819);PUBCHEM:(3813843 11882049);PUBMED:(null) 3145794 585.245 437 7.282 731126091346832897 731117703191735578 3825 +1 1 0.026 0.026 -225.924 1.000 1.000 36.741 C11H14FNO4 [M + Na]+ C11H14FNNaO4+ CMALOAJYMAXNBG InChI=1S/C11H14FNO4/c1-16-4-5-17-7-11(15)13-8-2-3-10(14)9(12)6-8/h2-3,6,14H,4-5,7H2,1H3,(H,13,15) N-(3-fluoro-4-hydroxyphenyl)-2-(2-methoxyethoxy)acetamide COCCOCC(=O)NC1=CC(=C(C=C1)O)F 0.600 108048851 PUBCHEM:(108048851) 2 266.079 437 7.283 731125995347602042 731117703225290014 3826 +1 1 0.953 0.953 -46.730 1.000 0.994 47.428 C14H13NO3 [M + H]+ C14H14NO3+ DPMONGVVTBFZDB InChI=1S/C14H13NO3/c16-12-6-3-11(4-7-12)5-8-14(17)15-10-13-2-1-9-18-13/h1-9,16H,10H2,(H,15,17) (E)-N-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)prop-2-enamide C1=COC(=C1)CNC(=O)C=CC2=CC=C(C=C2)O 1.900 84557388 PUBCHEM:(84557388) 2 244.097 437 7.284 731125996308097681 731117703263038754 3827 +1 1 0.117 0.109 -115.523 0.852 0.804 68.766 C8H9F2NO4S [M + H]+ C8H10F2NO4S+ NQHPECMAGQYYDF InChI=1S/C8H9F2NO4S/c1-14-6-3-2-5(15-8(9)10)4-7(6)16(11,12)13/h2-4,8H,1H3,(H2,11,12,13) 5-(Difluoromethoxy)-2-methoxybenzene-1-sulfonamide COC1=C(C=C(C=C1)OC(F)F)S(=O)(=O)N 1.400 165474375 PUBCHEM:(165474375) 2 254.029 437 7.286 731126003002206950 731117703304981798 3828 +1 1 0.683 0.741 -90.381 1.000 1.000 71.115 C36H36N2O8 [M + H]+ C36H37N2O8+ XYTYRVFKBJENPE InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44) Cannabisin D COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O)O 4.900 73022545;44584134;11592584;71448965 COCONUT:(CNP0205337);SUPERNATURAL:(SN0443678);KEGG:(C17908);PUBCHEM:(73022545 44584134 11592584 71448965);LOTUS:(Q105344664 Q105344662 Q105344661 Q105344663);PUBMED:(null);KNAPSACK:(XYTYRVFKBJENPE-UHFFFAOYSA-N) 271581522 625.256 437 7.287 731126187077628277 731117703342730538 3829 +1 1 0.462 0.462 -95.978 1.000 1.000 249.516 C12H12O4 [M + H]+ C12H13O4+ MXDVZUFGJLQGNX InChI=1S/C12H12O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h6-8H,1-3H3 3-(3,4,5-Trimethoxyphenyl)prop-2-ynal COC1=CC(=CC(=C1OC)OC)C#CC=O 1.927 22609476 PUBCHEM:(22609476);DSSTox:(DTXSID60626902) 137438953474 221.081 437 7.287 731126012628134652 731117703384673582 3830 +1 2 0.005 0.005 -223.487 0.085 0.081 3.025 C11H16FNO4 [M + Na]+ C11H16FNNaO4+ OGHYICDPOQXCHG InChI=1S/C11H16FNO4/c12-9-1-8(2-10(17)3-9)4-13-11(5-14,6-15)7-16/h1-3,13-17H,4-7H2 2-[(3-Fluoro-5-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol C1=C(C=C(C=C1O)F)CNC(CO)(CO)CO -1.100 107850418 PUBCHEM:(107850418) 2 268.095 437 7.287 731126014792395528 731117703426616626 3831 +1 1 0.711 0.978 -95.561 1.000 1.000 83.713 C17H19NO6 [M + H]+ C17H20NO6+ SDVHSXZSEQRFSU InChI=1S/C17H19NO6/c1-22-12-9-11(10-13(23-2)17(12)24-3)7-8-16(21)18-14(19)5-4-6-15(18)20/h4-5,7-10,15,20H,6H2,1-3H3 COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)O 2.100 134766237;133052529 COCONUT:(CNP0466781);SUPERNATURAL:(SN0342768);PUBCHEM:(134766237 133052529) 3145730 334.129 437 7.288 731126021276789566 731117703464365366 3832 +1 1 0.195 0.195 -256.182 1.000 1.000 55.032 C14H15NO3 [M + H]+ C14H16NO3+ YKSWANWZIBMPIT InChI=1S/C14H15NO3/c16-13(15-7-3-4-8-15)11-9-10-5-1-2-6-12(10)18-14(11)17/h1-2,5-6,11H,3-4,7-9H2 3-(1-Pyrrolidinylcarbonyl)hydrocoumarin C1CCN(C1)C(=O)C2CC3=CC=CC=C3OC2=O 1.900 205559 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(205559);DSSTox:(DTXSID40939481) 137506062338 246.113 437 7.288 731126021553613641 731117703502114106 3833 +1 1 0.405 0.130 -371.454 0.960 0.968 26.925 C32H33N3O6 [M + H]+ C32H34N3O6+ SODNDMYFROHVJP InChI=1S/C32H33N3O6/c1-38-25-11-9-19(15-27(25)40-3)13-14-34-18-29(36)35-24(32(34)37)17-22-21-7-5-6-8-23(21)33-30(22)31(35)20-10-12-26(39-2)28(16-20)41-4/h5-12,15-16,24,31,33H,13-14,17-18H2,1-4H3 2-(3,4-dimethoxyphenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),11,13,15-tetraene-4,7-dione COC1=C(C=C(C=C1)CCN2CC(=O)N3C(C2=O)CC4=C(C3C5=CC(=C(C=C5)OC)OC)NC6=CC=CC=C46)OC 4.300 16399831;1759578;1759580;3725584 COCONUT:(CNP0379745);SUPERNATURAL:(SN0350854);PUBCHEM:(16399831 1759578 1759580 3725584) 3145730 556.245 437 7.289 731126016629500690 731117703539862846 3834 +1 1 0.041 0.041 -107.404 1.000 0.146 137.397 C15H14N2O2 [M + H]+ C15H15N2O2+ YJMIFKSUAGGMCY InChI=1S/C15H14N2O2/c16-14(18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(17)19/h1-6,8-9H,7H2,(H2,16,18)(H2,17,19) 3-[(3-Carbamoylphenyl)methyl]benzamide C1=CC(=CC(=C1)C(=O)N)CC2=CC(=CC=C2)C(=O)N 1.600 90813834 PUBCHEM:(90813834) 2 255.113 438 7.293 731126019670371102 731117703619554630 3836 +1 1 0.035 0.035 -223.826 1.000 0.881 86.002 C9H11F2N3O3 [M + K]+ C9H11F2KN3O3+ PQIIAWFMYCQACX InChI=1S/C9H11F2N3O3/c10-5-1-4(3-15)17-8(5)14-2-6(11)7(12)13-9(14)16/h2,4-5,8,15H,1,3H2,(H2,12,13,16) 4-amino-5-fluoro-1-[(2S,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one C1C(OC(C1F)N2C=C(C(=NC2=O)N)F)CO -0.320 21116196;21116197;59958630;86221;452213;466407;473366;473449;473454;473457 MESH:(452213);PUBCHEM:(21116196 21116197 59958630 86221 452213 466407 473366 473449 473454 473457);DSSTox:(DTXSID00926150);PUBMED:(null) 137438953542 286.041 438 7.293 731126033897450436 731117703661497674 3837 +1 1 0.119 0.119 -243.688 0.999 1.000 43.211 C18H16F3N3O [M + K]+ C18H16F3KN3O+ LWGVYKOJIGNSOY InChI=1S/C18H16F3N3O/c19-12-2-4-17-16(6-12)23-18-10-25-9-13(24(17)18)8-22-7-11-1-3-14(20)15(21)5-11/h1-6,13,22H,7-10H2 [(3,4-difluorophenyl)methyl]({5-fluoro-11-oxa-1,8-diazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8-tetraen-13-yl}methyl)amine C1C(N2C(=NC3=C2C=CC(=C3)F)CO1)CNCC4=CC(=C(C=C4)F)F 2.200 75411137;162797888 COCONUT:(CNP0014322);SUPERNATURAL:(SN0217134);PUBCHEM:(75411137 162797888) 3145730 386.087 438 7.293 731126036627942400 731117703699246414 3838 +1 1 0.064 0.064 -379.598 0.997 0.906 10.947 C16H21NO4 [M + Na]+ C16H21NNaO4+ UEESXKNBZADVGW InChI=1S/C16H21NO4/c1-19-13-6-7-15(20-2)12(10-13)5-8-16(18)17-11-14-4-3-9-21-14/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,17,18) (Z)-3-(2,5-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide COC1=CC(=C(C=C1)OC)C=CC(=O)NCC2CCCO2 2.000 5350201;675167;675169;1576354;1576355;2788443 SUPERNATURAL:(SN0368045);PUBCHEM:(5350201 675167 675169 1576354 1576355 2788443) 1048578 314.137 438 7.295 731126052616629352 731117703774743894 3840 +1 1 0.307 0.307 -194.691 1.000 1.000 75.232 C18H26N2O5 [M + H]+ C18H27N2O5+ DZUUTHUOUNDTKL InChI=1S/C18H26N2O5/c1-23-14-10-13(11-15(24-2)18(14)25-3)12-16(21)19-7-6-17(22)20-8-4-5-9-20/h10-11H,4-9,12H2,1-3H3,(H,19,21) N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide COC1=CC(=CC(=C1OC)OC)CC(=O)NCCC(=O)N2CCCC2 1.000 18157046 PUBCHEM:(18157046) 2 351.192 438 7.296 731126024539958149 731117703812492634 3841 +1 1 0.477 0.477 -194.836 1.000 1.000 66.132 C18H23NO5 [M + H]+ C18H24NO5+ UAACNPQGJDCLPC InChI=1S/C18H23NO5/c1-13(20)22-11-18(21)19-8-6-14(7-9-19)2-3-15-4-5-16-17(10-15)24-12-23-16/h4-5,10,14H,2-3,6-9,11-12H2,1H3 2-{4-[2-(1,3-Benzodioxol-5-yl)ethyl]piperidino}-2-oxoethyl acetate CC(=O)OCC(=O)N1CCC(CC1)CCC2=CC3=C(C=C2)OCO3 2.700 46086911 PUBCHEM:(46086911) 2 334.166 438 7.298 731126031397645230 731117703854435678 3842 +1 1 0.085 0.085 -127.022 0.952 0.939 31.202 C7H9FN2O4 [M + K]+ C7H9FKN2O4+ RIWFQGRVEBXKAB InChI=1S/C7H9FN2O4/c8-5(11)1-2-6(12)10-3-4(9)7(13)14/h1-2,4H,3,9H2,(H,10,12)(H,13,14) (2R)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid C(C(C(=O)O)N)NC(=O)C=CC(=O)F -3.800 155426055;155426257 PUBCHEM:(155426055 155426257) 2 243.018 438 7.298 731126035847801833 731117703892184418 3843 +1 1 0.676 0.676 -153.687 0.995 0.300 57.291 C14H15NO2 [M - H2O + H]+ C14H14NO+ WEGNTRBTUOVZHJ InChI=1S/C14H15NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2 1-(3-phenylprop-2-enoyl)piperidin-4-one C1CN(CCC1=O)C(=O)C=CC2=CC=CC=C2 1.744 53440342;58017333 COCONUT:(CNP0279395);SUPERNATURAL:(SN0407939);PUBCHEM:(53440342 58017333);DSSTox:(DTXSID00702496);PUBMED:(null) 137442099266 212.107 438 7.299 731126035591949266 731117703929933158 3844 +1 1 0.451 0.451 -184.082 1.000 0.482 50.429 C14H15NO2 [M + H]+ C14H16NO2+ WEGNTRBTUOVZHJ InChI=1S/C14H15NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2 1-(3-phenylprop-2-enoyl)piperidin-4-one C1CN(CCC1=O)C(=O)C=CC2=CC=CC=C2 1.744 53440342;58017333 COCONUT:(CNP0279395);SUPERNATURAL:(SN0407939);PUBCHEM:(53440342 58017333);DSSTox:(DTXSID00702496);PUBMED:(null) 137442099266 230.118 438 7.299 731126037236116491 731117704013819246 3846 +1 1 0.023 0.023 -223.361 0.999 0.998 57.934 C26H20O10 [M + H]+ C26H21O10+ GCJWPRRNLSHTRY InChI=1S/C26H20O10/c27-17-5-1-13(9-20(17)30)10-23(26(33)34)35-24(32)8-4-14-2-7-19(29)25-16(14)12-22(36-25)15-3-6-18(28)21(31)11-15/h1-9,11-12,23,27-31H,10H2,(H,33,34) 3-(3,4-dihydroxyphenyl)-2-({3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl}oxy)propanoic acid C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O 4.100 5321087;124355855;162845583;126969973;13991590;139460642;72725945 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0106688);HMDB:(HMDB0303929);BloodExposome:(13991590);CHEBI:(140104);SUPERNATURAL:(SN0101881);MESH:(13991590);FooDB:(FDB030002);PUBCHEM:(5321087 124355855 162845583 126969973 13991590 139460642 72725945);LOTUS:(Q105006324 Q27280236 Q105006325);PUBMED;KNAPSACK:(GCJWPRRNLSHTRY-UHFFFAOYSA-N) 829423742 493.113 438 7.300 731126057926618262 731117704051567986 3847 +1 1 0.081 0.081 -329.603 1.000 0.998 167.654 C24H41NO10 [M + H]+ C24H42NO10+ IJASURGZDJYQGF InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29) Mycalamide A CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)O)(C)C)OC)OCO2)O)OC)C -0.100 118718436;101206463;9892314;23426005;134820178;134918171;101526808;102354995;10029076;10345974;10481318;46173852;44583760;11329571;122770;71459997;24994564 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0394094);METACYC:(CPD-21480);CHEBI:(80857);SUPERNATURAL:(SN0146968);KEGG:(C17008);MESH:(122770 10345974 44583760 46173852 101526808 134820178);PUBCHEM:(118718436 101206463 9892314 23426005 134820178 134918171 101526808 102354995 10029076 10345974 10481318 46173852 44583760 11329571 122770 71459997 24994564);DSSTox:(DTXSID501317970);LOTUS:(Q104396206 Q105113870 Q105113874);PUBMED:(null);KNAPSACK:(IJASURGZDJYQGF-UHFFFAOYSA-N) 137727314294 504.281 438 7.300 731126043993140261 731117704089316726 3848 +1 2 0.148 0.148 -99.228 0.089 0.096 4.769 C9H9ClFNO [M + H]+ C9H10ClFNO+ BQZZRZALPZIAPK InChI=1S/C9H9ClFNO/c1-2-8(11)6-13-9-3-7(10)4-12-5-9/h2-5H,6H2,1H3 3-Chloro-5-(2-fluorobut-2-enoxy)pyridine CC=C(COC1=CC(=CN=C1)Cl)F 2.200 68439931 PUBCHEM:(68439931) 2 202.044 438 7.301 731126067359608103 731117704131259770 3849 +1 1 0.193 0.193 -205.125 0.706 0.454 48.022 C15H13N5O8 [M + Na]+ C15H13N5NaO8+ FZJBPRBONZOOPI InChI=1S/C15H13N5O8/c21-10(4-6-12(23)24)17-19-14(27)8-2-1-3-9(16-8)15(28)20-18-11(22)5-7-13(25)26/h1-7H,(H,17,21)(H,18,22)(H,19,27)(H,20,28)(H,23,24)(H,25,26) (Z)-4-[2-[6-[[[(Z)-3-carboxyprop-2-enoyl]amino]carbamoyl]pyridine-2-carbonyl]hydrazinyl]-4-oxobut-2-enoic acid C1=CC(=NC(=C1)C(=O)NNC(=O)C=CC(=O)O)C(=O)NNC(=O)C=CC(=O)O -1.400 139076325 PUBCHEM:(139076325) 2 414.067 438 7.301 731126084128435610 731117704164814206 3850 +1 1 0.862 0.862 -73.999 1.000 1.000 81.970 C15H19NO3 [M + H]+ C15H20NO3+ HBQBATFBOALHQN InChI=1S/C15H19NO3/c1-18-13-7-5-12(11-14(13)19-2)6-8-15(17)16-9-3-4-10-16/h5-8,11H,3-4,9-10H2,1-2H3 1-[3-(3,4-Dimethoxyphenyl)propenoyl]pyrrolidine COC1=C(C=C(C=C1)C=CC(=O)N2CCCC2)OC 2.200 605826;1537537 MESH:(605826);PUBCHEM:(605826 1537537);PUBMED:(null) 70 262.144 438 7.302 731126084652723620 731117704206757250 3851 +1 1 0.024 0.024 -145.842 1.000 1.000 36.822 C7H14Cl2O2 [M + H]+ C7H15Cl2O2+ GONFBMLMMWTSOO InChI=1S/C7H14Cl2O2/c1-10-7(11-2,3-5-8)4-6-9/h3-6H2,1-2H3 Pentane, 1,5-dichloro-3,3-dimethoxy- COC(CCCl)(CCCl)OC 1.800 222551 PUBCHEM:(222551);DSSTox:(DTXSID40278660) 137438953474 201.044 438 7.303 731126036535667701 731117704248700294 3852 +1 1 0.036 0.036 -469.623 0.985 0.963 41.780 C28H32N2O4S2 [M + H]+ C28H33N2O4S2+ IOJZVEHURUQVIF InChI=1S/C28H32N2O4S2/c1-29-23-15-7-5-11-19(23)21(13-9-17-25(31)33-3)27(29)35-36-28-22(14-10-18-26(32)34-4)20-12-6-8-16-24(20)30(28)2/h5-8,11-12,15-16H,9-10,13-14,17-18H2,1-4H3 CN1C2=CC=CC=C2C(=C1SSC3=C(C4=CC=CC=C4N3C)CCCC(=O)OC)CCCC(=O)OC 5.700 5328568 PUBCHEMANNOTATIONBIO;PUBCHEM:(5328568);PUBMED 16777282 525.187 438 7.304 731126051404475485 731117704290643338 3853 +1 1 0.096 0.096 -182.630 1.000 1.000 110.311 C17H12O9 [M + H]+ C17H13O9+ FBJWSHPSYYXNJO InChI=1S/C17H12O9/c1-22-6-4-5-7-8-9(17(21)26-13(7)12(6)23-2)10(18)11(19)15(24-3)14(8)25-16(5)20/h4,18-19H,1-3H3 5,6-dihydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione COC1=C(C2=C3C(=C1)C(=O)OC4=C(C(=C(C(=C34)C(=O)O2)O)O)OC)OC 2.300 14035473 COCONUT:(CNP0129819);SUPERNATURAL:(SN0081131);PUBCHEM:(14035473) 3145730 361.056 438 7.304 731126053455490175 731117704328392078 3854 +1 1 0.664 0.664 -136.776 1.000 1.000 66.302 C16H19NO5 [M + H]+ C16H20NO5+ QBSQNEKMBXTFLB InChI=1S/C16H19NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-5,9-10H,6-8H2,1-3H3 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]-2,5-dihydro-1H-pyrrol-2-one COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CC=CC2=O 1.400 14488132 COCONUT:(CNP0275288);SUPERNATURAL:(SN0301035);PUBCHEM:(14488132) 3145730 306.134 438 7.305 731126058853559461 731117704370335122 3855 +1 1 0.295 0.295 -238.503 1.000 1.000 185.132 C18H21NO5 [M + H]+ C18H22NO5+ QGDBWUXDIODTEX InChI=1S/C18H21NO5/c1-13(20)24-18(2,3)11-19-17(21)7-5-4-6-14-8-9-15-16(10-14)23-12-22-15/h4-10H,11-12H2,1-3H3,(H,19,21) Corcovadine CC(=O)OC(C)(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 2.600 163037031;44445528;44445530 COCONUT:(CNP0316954);SUPERNATURAL:(SN0304477);PUBCHEM:(163037031 44445528 44445530);LOTUS:(Q104195783 Q105219947 Q105219950 Q105219945);PUBMED:(null) 271581250 332.150 438 7.305 731126083516067210 731117704412278166 3856 +1 7 0.033 0.033 -295.804 0.028 0.062 9.049 C15H15N3O7S [M + K]+ C15H15KN3O7S+ ZDLFHKYUFGJLLU InChI=1S/C15H15N3O7S/c1-7-3-10(16)12(25-2)6-11(7)18-17-8-4-9(15(20)21)14(19)13(5-8)26(22,23)24/h3-6,19H,16H2,1-2H3,(H,20,21)(H,22,23,24) 5-((4-Amino-5-methoxy-2-tolyl)azo)-3-sulphosalicylic acid CC1=CC(=C(C=C1N=NC2=CC(=C(C(=C2)S(=O)(=O)O)O)C(=O)O)OC)N 1.800 135832101 NORMAN:(NS00064633);PUBCHEM:(135832101);DSSTox:(DTXSID801137361 DTXSID901006321) 137439215618 420.027 438 7.307 731126057888869521 731117704487775646 3858 +1 2 0.270 0.270 -172.153 0.046 0.019 17.101 C28H17FO8 [M + Na]+ C28H17FNaO8+ TUMZEBYEGXKBDH InChI=1S/C28H17FO8/c29-22-20(25(30)31)16-21(35-26(32)17-10-4-1-5-11-17)23(36-27(33)18-12-6-2-7-13-18)24(22)37-28(34)19-14-8-3-9-15-19/h1-16H,(H,30,31) 3,4,5-Tribenzoyloxy-2-fluorobenzoic acid C1=CC=C(C=C1)C(=O)OC2=C(C(=C(C(=C2)C(=O)O)F)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4 5.800 88038724 PUBCHEM:(88038724) 2 523.082 438 7.307 731126059675643088 731117704529718690 3859 +1 1 0.153 0.153 -169.721 1.000 1.000 84.909 C14H10F3NO5 [M + Na]+ C14H10F3NNaO5+ DWJMQURCJVTIHW InChI=1S/C14H10F3NO5/c1-21-11-6-10(13(19)20)18-7-12(11)22-8-2-4-9(5-3-8)23-14(15,16)17/h2-7H,1H3,(H,19,20) 4-Methoxy-5-[4-(trifluoromethoxy)phenoxy]pyridine-2-carboxylic acid COC1=CC(=NC=C1OC2=CC=C(C=C2)OC(F)(F)F)C(=O)O 3.400 138674780 PUBCHEM:(138674780) 2 352.040 438 7.307 731126062414523619 731117704571661734 3860 +1 1 0.076 0.076 -214.827 1.000 0.998 59.020 C26H18O10 [M + H]+ C26H19O10+ MMIJJQGEUISIKD InChI=1S/C26H18O10/c27-15-6-5-12(7-16(15)28)20-9-17(29)25-18(30)10-21-24(26(25)36-20)14(8-23(33)35-21)13-3-1-2-4-19(13)34-11-22(31)32/h1-7,9-10,14,27-28,30H,8,11H2,(H,31,32) 2-{2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-4H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]phenoxy}acetic acid C1C(C2=C(C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC1=O)C5=CC=CC=C5OCC(=O)O 3.400 97425009;97425010;71826162 COCONUT:(CNP0277015);SUPERNATURAL:(SN0229486);PUBCHEM:(97425009 97425010 71826162) 3145730 491.098 438 7.307 731126126239248167 731117704613604778 3861 +1 1 0.028 0.028 -214.827 1.000 1.000 129.647 C7H8F2N2O3 [M + K]+ C7H8F2KN2O3+ XTOASTANNURYRY InChI=1S/C7H8F2N2O3/c8-6(9)4-14-5-1-10-11(2-5)3-7(12)13/h1-2,6H,3-4H2,(H,12,13) 2-(4-(2,2-Difluoroethoxy)-1H-pyrazol-1-yl)acetic acid C1=C(C=NN1CC(=O)O)OCC(F)F 0.800 138986049 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(138986049) 67108866 245.014 438 7.307 731126132648144724 731117704651353518 3862 +1 1 0.038 0.038 -288.311 1.000 0.129 105.244 C14H13FN2O4 [M + K]+ C14H13FKN2O4+ ZLAJUTPBANPKKJ InChI=1S/C14H13FN2O4/c1-7-6-8(3-5-10(7)15)2-4-9-11(13(19)20)16-14(21)17-12(9)18/h3,5-6H,2,4H2,1H3,(H,19,20)(H2,16,17,18,21) 5-[2-(4-Fluoro-3-Methylphenyl)ethyl]-2,6-Dioxo-1,2,3,6-Tetrahydropyrimidine-4-Carboxylic Acid CC1=C(C=CC(=C1)CCC2=C(NC(=O)NC2=O)C(=O)O)F 1.500 72187566 PUBCHEMANNOTATIONBIO;PUBCHEM:(72187566) 16777218 331.051 438 7.307 731126151186968504 731117704697490866 3863 +1 1 0.024 0.030 -291.392 0.991 0.973 133.224 C19H15FN2O4 [M + K]+ C19H15FKN2O4+ KVYADRLFEWEPSQ InChI=1S/C19H15FN2O4/c20-16-6-1-2-7-17(16)21-19(23)11-9-15-8-10-18(26-15)13-4-3-5-14(12-13)22(24)25/h1-8,10,12H,9,11H2,(H,21,23) N-(2-Fluorophenyl)-3-(5-(3-nitrophenyl)furan-2-yl)propanamide C1=CC=C(C(=C1)NC(=O)CCC2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-])F 3.700 24208992 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(24208992) 67108866 393.066 438 7.307 731126083172134270 731117704735239606 3864 +1 3 0.006 0.006 -91.486 0.011 0.140 9.718 C8H8BF2NO3 [M + H]+ C8H9BF2NO3+ NLVMHSSJRJVCKF InChI=1S/C8H8BF2NO3/c1-4(13)12-5-2-6(9(14)15)8(11)7(10)3-5/h2-3,14-15H,1H3,(H,12,13) (5-Acetamido-2,3-difluorophenyl)boronic acid B(C1=CC(=CC(=C1F)F)NC(=O)C)(O)O 0.927 58613038 PUBCHEM:(58613038) 2 215.068 438 7.308 731126086041038264 731117704772988346 3865 +1 1 0.005 0.005 -204.474 0.998 0.999 53.153 C13H12O10 [M + Na]+ C13H12NaO10+ COXKROADJRFDFF InChI=1S/C13H12O10/c14-3-7(17)10-11(9(19)13(21)22-10)23-12(20)4-1-5(15)8(18)6(16)2-4/h1-2,7,10,14-19H,3H2 [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 3,4,5-trihydroxybenzoate C1=C(C=C(C(=C1O)O)O)C(=O)OC2=C(C(=O)OC2C(CO)O)O -1.100 20136694;11244329 PUBCHEM:(20136694 11244329) 2 351.032 438 7.308 731126089723637224 731117704852680130 3867 +1 1 -Infinity -Infinity -178.262 1.000 1.000 45.743 C6H8ClFN2O3 [M + K]+ C6H8ClFKN2O3+ JCQKQQYDFGWWNS InChI=1S/C6H8ClFN2O3/c1-2-13-4-6(7,8)3(11)9-5(12)10-4/h4H,2H2,1H3,(H2,9,10,11,12) (5S,6S)-5-chloro-6-ethoxy-5-fluoro-1,3-diazinane-2,4-dione CCOC1C(C(=O)NC(=O)N1)(F)Cl 0.200 130961339;12829532 PUBCHEM:(130961339 12829532) 2 248.985 438 7.308 731126091183255027 731117704814931390 3866 +1 1 0.182 0.182 -240.264 1.000 1.000 45.402 C14H17NO2 [M + H]+ C14H18NO2+ RQGMGBHZMJFENP InChI=1S/C14H17NO2/c1-12(11-15-7-9-17-10-8-15)14(16)13-5-3-2-4-6-13/h2-6H,1,7-11H2 2-[(Morpholin-4-yl)methyl]-1-phenylprop-2-en-1-one C=C(CN1CCOCC1)C(=O)C2=CC=CC=C2 1.700 341039 BloodExposome:(341039);PUBCHEM:(341039);DSSTox:(DTXSID30321255);PUBMED:(null) 137443147842 232.134 439 7.308 731126083729976725 731117704894623174 3868 +1 2 0.083 0.083 -471.796 0.340 0.017 32.289 C29H39NO13 [M + Na]+ C29H39NNaO13+ QXQQDNHHRIXPJS InChI=1S/C29H39NO13/c1-40-26(37)21-15-41-27(43-28-24(34)29(38,39)23(33)22(14-32)42-28)20(11-16-4-2-3-5-16)19(21)7-6-17-10-18(25(35)36)13-30(12-17)8-9-31/h6-7,10-11,13,15,19-20,22-24,27-28,31-34,38-39H,2-5,8-9,12,14H2,1H3,(H,35,36) COC(=O)C1=COC(C(C1C=CC2=CC(=CN(C2)CCO)C(=O)O)C=C3CCCC3)OC4C(C(C(C(O4)CO)O)(O)O)O -1.200 163160855;163160856;163160857;163160858 COCONUT:(CNP0464578);PUBCHEM:(163160855 163160856 163160857 163160858) 2097154 632.234 439 7.309 731126116059672285 731117704932371914 3869 +1 1 0.091 0.091 -155.941 1.000 0.841 39.348 C14H17NO2 [M - H2O + H]+ C14H16NO+ NXQMDRMLXXGRKO InChI=1S/C14H17NO2/c16-14(8-10-15-11-9-14)7-4-12-17-13-5-2-1-3-6-13/h1-3,5-6,15-16H,8-12H2 4-(3-Phenoxyprop-1-ynyl)piperidin-4-ol C1CNCCC1(C#CCOC2=CC=CC=C2)O 1.200 90922236 PUBCHEM:(90922236) 2 214.123 439 7.309 731126058102779041 731117704970120654 3870 +1 1 0.052 0.052 -429.169 0.775 0.774 44.336 C26H24F3N7O3 [M + Na]+ C26H24F3N7NaO3+ ZDEZQXNVPSUJHK InChI=1S/C26H24F3N7O3/c1-33(25(37)20-8-7-17(36(38)39)15-21(20)26(27,28)29)16-10-13-35(14-11-16)24-19-6-4-3-5-18(19)23(31-32-24)22-9-12-30-34(22)2/h3-9,12,15-16H,10-11,13-14H2,1-2H3 N-Methyl-N-[1-[4-(2-Methylpyrazol-3-Yl)phthalazin-1-Yl]piperidin-4-Yl]-4-Nitro-2-(Trifluoromethyl)benzamide CN1C(=CC=N1)C2=NN=C(C3=CC=CC=C32)N4CCC(CC4)N(C)C(=O)C5=C(C=C(C=C5)[N+](=O)[O-])C(F)(F)F 4.000 126970683 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(126970683) 16777218 562.177 439 7.309 731126165409853522 731117705012063698 3871 +1 1 0.261 0.261 -125.296 1.000 0.950 25.583 C14H17NO2 [M + Na]+ C14H17NNaO2+ PRMMNIUMFHRTKS InChI=1S/C14H17NO2/c1-11(16)12-7-9-15(10-8-12)14(17)13-5-3-2-4-6-13/h2-6,12H,7-10H2,1H3 1-Benzoyl-4-acetylpiperidine CC(=O)C1CCN(CC1)C(=O)C2=CC=CC=C2 1.600 57941098 PUBCHEM:(57941098) 2 254.116 439 7.311 731126059587562695 731117705087561178 3873 +1 1 0.013 0.013 -141.637 0.990 0.980 34.275 C7H6ClF2N3O [M + Na]+ C7H6ClF2N3NaO+ PNZJTOUTOFQTHS InChI=1S/C7H6ClF2N3O/c8-6(14)3-2(11)1-13-5(4(3)12)7(9)10/h1,7H,11-12H2 3,5-Diamino-2-(difluoromethyl)pyridine-4-carbonyl chloride C1=C(C(=C(C(=N1)C(F)F)N)C(=O)Cl)N 1.200 130098805 PUBCHEM:(130098805) 2 244.006 439 7.312 731126087991389644 731117705125309918 3874 +1 1 0.137 0.137 -259.556 1.000 1.000 78.696 C15H15NO5 [M + H]+ C15H16NO5+ LRXNWQQHRQQOGT InChI=1S/C15H15NO5/c1-8-13(15(19)21-3)14(18)10(16-8)6-9-4-5-11(17)12(7-9)20-2/h4-7,17-18H,1-3H3 methyl (5E)-5-(4-hydroxy-3-methoxybenzylidene)-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate CC1=NC(=CC2=CC(=C(C=C2)O)OC)C(=C1C(=O)OC)O 1.900 135437894;135529310;135543150 SUPERNATURAL:(SN0033662);PUBCHEM:(135437894 135529310 135543150);PUBMED:(null) 1048642 290.103 439 7.312 731126154034900952 731117705163058658 3875 +1 1 0.048 0.048 -467.405 0.977 0.964 66.175 C27H28FN3O4 [M + K]+ C27H28FKN3O4+ SJPJGALYQLLKEK InChI=1S/C27H28FN3O4/c28-21-10-12-22(13-11-21)29-27(34)31-16-4-7-25(32)24(17-31)30-26(33)20-8-14-23(15-9-20)35-18-19-5-2-1-3-6-19/h1-3,5-6,8-15,24-25,32H,4,7,16-18H2,(H,29,34)(H,30,33) C1CC(C(CN(C1)C(=O)NC2=CC=C(C=C2)F)NC(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4)O 3.600 163164965;74505241;26741943 COCONUT:(CNP0467175);PUBCHEM:(163164965 74505241 26741943) 2097154 516.171 439 7.313 731126163509833799 731117705200807398 3876 +1 1 0.168 0.168 -149.870 1.000 1.000 219.254 C13H14O3 [M + H]+ C13H15O3+ JRWKMIYLVXKKAN InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3 Bitalin A CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)CO 1.700 10262829;25763836;12414277 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0240267);HMDB:(HMDB0040358);CHEBI:(174109);SUPERNATURAL:(SN0173531);MESH:(25763836);FooDB:(FDB020086);PUBCHEM:(10262829 25763836 12414277);DSSTox:(DTXSID301318603);LOTUS:(Q104250520 Q105134140);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JRWKMIYLVXKKAN-UHFFFAOYSA-N) 138297737342 219.102 439 7.313 731126065388285188 731117705242750442 3877 +1 1 0.005 0.005 -256.945 1.000 1.000 63.923 C14H16FN5O2 [M + K]+ C14H16FKN5O2+ MHVYVXFTFMQBIN InChI=1S/C14H16FN5O2/c1-8-5-17-12(20(8)2)10(4-16)7-18-13(21)9-3-11(15)14(22)19-6-9/h3-6H,7,16H2,1-2H3,(H,18,21)(H,19,22) N-[(Z)-3-amino-2-(1,5-dimethylimidazol-2-yl)prop-2-enyl]-5-fluoro-6-oxo-1H-pyridine-3-carboxamide CC1=CN=C(N1C)C(=CN)CNC(=O)C2=CNC(=O)C(=C2)F -0.500 139552099 PUBCHEM:(139552099) 2 344.090 439 7.313 731126070408867143 731117705318247922 3879 +1 1 0.039 0.039 -630.950 1.000 1.000 54.861 C37H38N2O9 [M + H]+ C37H39N2O9+ KWQSZJFNIYQWFS InChI=1S/C37H38N2O9/c40-27-7-1-23(2-8-27)21-38-29(17-25-5-11-31-33(19-25)47-15-13-45-31)35(42)36(43)30(18-26-6-12-32-34(20-26)48-16-14-46-32)39(37(38)44)22-24-3-9-28(41)10-4-24/h1-12,19-20,29-30,35-36,40-43H,13-18,21-22H2 (4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one C1COC2=C(O1)C=CC(=C2)CC3C(C(C(N(C(=O)N3CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O)CC6=CC7=C(C=C6)OCCO7)O)O 4.000 485365 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(485365);PUBMED:(null) 16777282 655.266 439 7.313 731126080819129693 731117705280499182 3878 +1 1 0.057 0.057 -244.689 1.000 1.000 34.215 C9H12F2N2O4 [M + K]+ C9H12F2KN2O4+ NFYNRRVYVSXOJK InChI=1S/C9H12F2N2O4/c1-3-16-8(15)6-5(4-14)7(13(2)12-6)17-9(10)11/h9,14H,3-4H2,1-2H3 3-Ethoxycarbonyl-5-difluoromethoxy-4-hydroxymethyl-1-methylpyrazole CCOC(=O)C1=NN(C(=C1CO)OC(F)F)C 1.200 66718659 PUBCHEM:(66718659) 2 289.040 439 7.314 731126179850842419 731117705435688446 3882 +1 1 0.301 0.301 -154.579 1.000 0.996 59.363 C18H17NO5 [M + H]+ C18H18NO5+ ZSHVSZOVJFPXCQ InChI=1S/C18H17NO5/c1-24-18(11-13-4-8-15(21)16(22)10-13)19-17(23)9-5-12-2-6-14(20)7-3-12/h2-11,20-22H,1H3,(H,19,23) N-[(E)-alpha-Methoxy-3,4-dihydroxystyryl]-4-hydroxy-trans-cinnamamide COC(=CC1=CC(=C(C=C1)O)O)NC(=O)C=CC2=CC=C(C=C2)O 2.700 102163194 PUBCHEM:(102163194) 2 328.119 439 7.315 731126071461637458 731117705473437186 3883 +1 1 0.879 0.879 -86.355 1.000 1.000 57.404 C29H32O16 [M + H]+ C29H33O16+ ZPMHWGODKDJELN InChI=1S/C29H32O16/c1-29(39,9-19(32)33)10-20(34)42-11-18-22(35)24(37)25(38)28(44-18)45-27-23(36)21-15(31)7-13(40-2)8-17(21)43-26(27)12-4-5-14(30)16(6-12)41-3/h4-8,18,22,24-25,28,30-31,35,37-39H,9-11H2,1-3H3,(H,32,33) Viscumneoside Iv CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O)O 0.000 5492426;162851296;162851297;162851298;162851299;122198192;44259614 COCONUT:(CNP0113587);CHEBI:(132858);LIPIDMAPS:(LMPK12112636);SUPERNATURAL:(SN0476754);MESH:(5492426);PUBCHEM:(5492426 162851296 162851297 162851298 162851299 122198192 44259614);DSSTox:(DTXSID30923091);PUBMED:(null);KNAPSACK:(ZPMHWGODKDJELN-UHFFFAOYSA-N) 139589582966 637.178 439 7.315 731126085491584427 731117705511185926 3884 +1 1 0.157 0.157 -197.824 1.000 0.994 65.925 C15H15NO4 [M + H]+ C15H16NO4+ HFWMKEZVIXMTNH InChI=1S/C15H15NO4/c1-18-13-5-3-12(11-14(13)19-2)4-6-15(17)16-7-9-20-10-8-16/h3-11H,1-2H3 (e)-3-(3,4-Dimethoxyphenyl)-1-(4h-1,4-oxazin-4-yl) prop-2-en-1-one COC1=C(C=C(C=C1)C=CC(=O)N2C=COC=C2)OC 1.600 134693377 PUBCHEM:(134693377) 2 274.108 439 7.316 731126093905358372 731117705548934666 3885 +1 1 0.038 0.038 -134.159 0.925 0.825 67.456 C16H14N4O4 [M + H]+ C16H15N4O4+ XDVIARJIBOIXOW InChI=1S/C16H14N4O4/c21-15(19-17-9-1-5-13-7-3-11-23-13)16(22)20-18-10-2-6-14-8-4-12-24-14/h1-12H,(H,19,21)(H,20,22) N,N'-bis[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]oxamide C1=COC(=C1)C=CC=NNC(=O)C(=O)NN=CC=CC2=CC=CO2 1.600 4610476;125027566;27126567;27126568;18531615 PUBCHEM:(4610476 125027566 27126567 27126568 18531615) 2 327.108 439 7.316 731126098678476388 731117705590877710 3886 +1 1 0.830 0.830 -69.139 1.000 0.706 81.846 C18H15NO5 [M + H]+ C18H16NO5+ HVURGXJLCPDJCM InChI=1S/C18H15NO5/c20-18(6-3-12-1-4-14-16(7-12)23-10-21-14)19-9-13-2-5-15-17(8-13)24-11-22-15/h1-8H,9-11H2,(H,19,20) 3,4-Methylenedioxycinnamic Acid C1OC2=C(O1)C=C(C=C2)CNC(=O)C=CC3=CC4=C(C=C3)OCO4 2.700 868635;1741289;2163558;142837730 COCONUT:(CNP0227534);SUPERNATURAL:(SN0136876);PUBCHEM:(868635 1741289 2163558 142837730);LOTUS:(Q110200742 Q105034451);KNAPSACK:(HVURGXJLCPDJCM-UHFFFAOYSA-N) 271581202 326.103 439 7.319 731126095910235726 731117705624432146 3887 +1 1 0.060 0.060 -484.241 1.000 1.000 123.574 C32H36N2O10 [M + Na]+ C32H36N2NaO10+ MPRXZEUAALDDFX InChI=1S/C32H36N2O10/c1-14-9-18-23(19(36)10-14)28(40)25-21(43-32-30(42)29(41)27(39)22(13-35)44-32)11-17-16(24(25)26(18)38)7-8-33-31(17)34-12-20(37)15-5-3-2-4-6-15/h7-11,15,20,22,27,29-30,32,35-37,39,41-42H,2-6,12-13H2,1H3,(H,33,34) 1-[(2-cyclohexyl-2-hydroxyethyl)amino]-9-hydroxy-7-methyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dihydro-2-azatetraphene-5,10-dione CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3C2=O)C=CN=C4NCC(C5CCCCC5)O)OC6C(C(C(C(O6)CO)O)O)O 3.500 162854069;162854070;162854071 COCONUT:(CNP0116772);SUPERNATURAL:(SN0232030);PUBCHEM:(162854069 162854070 162854071) 3145730 631.226 439 7.319 731126187526418827 731117705699929626 3889 +1 1 0.066 0.110 -531.501 1.000 0.992 63.799 C25H26N2O7 [M + H]+ C25H27N2O7+ HUZYVQFEUIVNOA InChI=1S/C25H26N2O7/c1-4-31-25(30)16(2)34-20-7-5-6-19-18(20)10-11-27(24(19)29)15-23(28)26(3)17-8-9-21-22(14-17)33-13-12-32-21/h5-11,14,16H,4,12-13,15H2,1-3H3 Ethyl 2-[(2-{[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)N(C)C3=CC4=C(C=C3)OCCO4 3.000 25263357 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(25263357);PUBMED:(null) 16777282 467.182 439 7.320 731126118492368624 731117705741872670 3890 +1 1 0.421 0.421 -280.974 1.000 1.000 55.592 C19H27NO7 [M + H]+ C19H28NO7+ AMTNEPOOQNLSDH InChI=1S/C19H27NO7/c1-23-15-9-13(10-16(24-2)19(15)25-3)6-7-18(22)27-12-17(21)20-11-14-5-4-8-26-14/h9-10,14H,4-8,11-12H2,1-3H3,(H,20,21) [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate COC1=CC(=CC(=C1OC)OC)CCC(=O)OCC(=O)NCC2CCCO2 1.700 8019364;8019366 PUBCHEM:(8019364 8019366) 2 382.187 439 7.320 731126089178377693 731117705779621410 3891 +1 1 0.086 0.086 -238.809 1.000 0.985 35.665 C15H15NO5 [M + Na]+ C15H15NNaO5+ CWEMYEUMTPISEA InChI=1S/C15H15NO5/c17-14(16-11-3-4-11)8-19-15(18)6-2-10-1-5-12-13(7-10)21-9-20-12/h1-2,5-7,11H,3-4,8-9H2,(H,16,17) [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate C1CC1NC(=O)COC(=O)C=CC2=CC3=C(C=C2)OCO3 1.948 5173763;2097776 CHEBI:(116150);PUBCHEM:(5173763 2097776);PUBMED:(null) 98 312.085 439 7.320 731126093603368473 731117705817370150 3892 +1 1 0.477 0.477 -182.939 1.000 1.000 39.776 C16H19NO5 [M + Na]+ C16H19NNaO5+ KEZQPEQTIXBYKJ InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC 2.100 72168694;12314019 COCONUT:(CNP0299131);SUPERNATURAL:(SN0183833);PUBCHEM:(72168694 12314019);LOTUS:(Q105140271) 271581186 328.116 439 7.321 731126121080254214 731117705855118890 3893 +1 1 0.953 0.953 -10.902 1.000 0.500 156.117 C22H26O8 [M + H3N + H]+ C22H30NO8+ KOWMJRJXZMEZLD InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3 Syringaresinol COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC 2.200 144370274;9909921;163717790;137705951;124300896;101663451;101757722;89843520;126970062;138724323;10669690;59871518;100067;332426;443023;12309694;12309695;11604108;11796268 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038928 HMDB0303494);BloodExposome:(332426 443023 100067);SUPERNATURAL:(SN0191428);MESH:(100067 443023);FooDB:(FDB014720 FDB018395);PUBCHEM:(144370274 9909921 163717790 137705951 124300896 101663451 101757722 89843520 126970062 138724323 10669690 59871518 100067 332426 443023 12309694 12309695 11604108 11796268);GNPS:(CCMSLIB00000847714);COCONUT:(CNP0249408);NORMAN:(NS00097022);METACYC:(Androgens CPD-20971 CPD-20972 Imidazoles Sophorosyloxy-FAs-O-6-Acet Syringaresinol);CHEBI:(49212 47 49211);KEGG:(C10889);DSSTox:(DTXSID301314744 DTXSID30944049 DTXSID401314759 DTXSID901316029);LOTUS:(Q105144024 Q105144018 Q105144019 Q105144020 Q113955672 Q105144017 Q27121535 Q7663351 Q105144022 Q105144016 Q27121534);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KOWMJRJXZMEZLD-UHFFFAOYSA-N) 138302200190 436.197 439 7.322 731126166647173226 731117705897061934 3894 +1 2 0.043 0.043 -455.225 0.013 0.591 70.703 C25H33N5O6 [M + H]+ C25H34N5O6+ QEZINBTXCCLULH InChI=1S/C25H33N5O6/c1-16-12-30(25(33)20-11-26-8-9-27-20)17(2)14-36-21-7-6-18(28-23(31)15-34-4)10-19(21)24(32)29(3)13-22(16)35-5/h6-11,16-17,22H,12-15H2,1-5H3,(H,28,31) 2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide CC1CN(C(COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(CC1OC)C)C)C(=O)C3=NC=CN=C3 0.700 54634008;54634009;54634010;54634011;54634012;54634013;54634014;54634015 CHEBI:(106504 106573 106644 106575 106451 106474 106630 106512);PUBCHEM:(54634008 54634009 54634010 54634011 54634012 54634013 54634014 54634015) 34 500.250 439 7.322 731126191846552006 731117705934810674 3895 +1 1 0.056 0.044 -248.765 1.000 0.994 41.204 C19H27NO7 [M + Na]+ C19H27NNaO7+ DJXQRYTVVBNRKB InChI=1S/C19H27NO7/c1-12-10-13(6-9-21)17(23)27-15-5-8-20(3)7-4-14(16(15)22)11-26-18(24)19(12,2)25/h4,6,12,15,21,25H,5,7-11H2,1-3H3 7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione CC1CC(=CCO)C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C 0.200 75069583;163191609;134714984;44559774 COCONUT:(CNP0078204);SUPERNATURAL:(SN0067732);PUBCHEM:(75069583 163191609 134714984 44559774);LOTUS:(Q110179215);PUBMED:(null) 271581250 404.169 439 7.323 731126172745691326 731117705972559414 3896 +1 3 0.058 0.058 -275.478 0.083 0.086 8.735 C20H20N6O6 [M + H]+ C20H21N6O6+ PEIIBFVUZRSFNO InChI=1S/C20H20N6O6/c21-20-25-13-6-5-12(23-16(13)18(30)26-20)9-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)7-8-15(27)28/h1-6,14,22H,7-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30) 2-{4-[(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=NC3=C(C=C2)N=C(NC3=O)N -0.300 135502217;135777639 MESH:(135777639);PUBCHEM:(135502217 135777639);DSSTox:(DTXSID10713078);PUBMED 137438953542 441.153 440 7.325 731126099886435953 731117706014502458 3897 +1 1 0.177 0.177 -203.275 1.000 1.000 180.921 C19H21NO4 [M + H]+ C19H22NO4+ PEWYYIYWDVMLBT InChI=1S/C19H21NO4/c1-2-10-22-13-16-4-3-9-20(12-16)19(21)8-6-15-5-7-17-18(11-15)24-14-23-17/h1,5-8,11,16H,3-4,9-10,12-14H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]prop-2-en-1-one C#CCOCC1CCCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.300 90505400 PUBCHEM:(90505400) 2 328.155 440 7.326 731126125647851292 731117706052251198 3898 +1 1 0.320 0.320 -190.985 1.000 1.000 77.219 C14H16O5 [M + H]+ C14H17O5+ LNQGTWMAHXXWEK InChI=1S/C14H16O5/c1-5-6-11-7-12(17-4)14(19-10(3)16)13(8-11)18-9(2)15/h5,7-8H,1,6H2,2-4H3 2-(acetyloxy)-3-methoxy-5-(prop-2-en-1-yl)phenyl acetate CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC)CC=C 2.500 91727361 COCONUT:(CNP0134747);SUPERNATURAL:(SN0210488);PUBCHEM:(91727361) 3145730 265.107 440 7.328 731126098363903577 731117706089999938 3899 +1 1 0.219 0.219 -237.146 1.000 1.000 58.711 C14H17NO4 [M + H]+ C14H18NO4+ IEYNXHCBGBVCPE InChI=1S/C14H17NO4/c1-11(16)12-2-4-13(5-3-12)19-10-14(17)15-6-8-18-9-7-15/h2-5H,6-10H2,1H3 1-[4-(2-Morpholin-4-yl-2-oxoethoxy)phenyl]ethanone CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCOCC2 0.800 34762 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(34762);DSSTox:(DTXSID10184047) 137506062338 264.123 440 7.330 731126095671160387 731117706127748678 3900 +1 3 0.041 0.041 -255.438 0.020 0.092 17.541 C25H29N5O4 [M + H]+ C25H30N5O4+ NPQNMWPPILTAIP InChI=1S/C25H29N5O4/c1-5-33-20-11-7-18(8-12-20)27-24(31)29-22-15-23(17(4)26-16(22)3)30-25(32)28-19-9-13-21(14-10-19)34-6-2/h7-15H,5-6H2,1-4H3,(H2,27,29,31)(H2,28,30,32) N'-(5-{[(4-ethoxyanilino)carbonyl]amino}-2,6-dimethyl-3-pyridyl)-N-(4-ethoxyphenyl)urea CCOC1=CC=C(C=C1)NC(=O)NC2=CC(=C(N=C2C)C)NC(=O)NC3=CC=C(C=C3)OCC 3.500 23605078 PUBCHEM:(23605078) 2 464.229 440 7.333 731126101278944892 731117706165497418 3901 +1 1 0.061 0.061 -650.261 1.000 0.999 38.884 C32H36N2O11 [M + Na]+ C32H36N2NaO11+ YRCARMHAXIDTTE InChI=1S/C32H36N2O11/c1-43-18-13-20-26(28(39)25-19(27(20)38)10-17(11-21(25)37)4-2-3-9-35)22(14-18)44-31-29(40)30(41)32(42,23(15-36)45-31)7-5-16-6-8-34-24(33)12-16/h6,8,10-14,23,29-31,35-37,40-42H,2-5,7,9,15H2,1H3,(H2,33,34) 1-({5-[2-(2-aminopyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-8-hydroxy-6-(4-hydroxybutyl)-3-methoxy-9,10-dihydroanthracene-9,10-dione COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)(CCC4=CC(=NC=C4)N)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)CCCCO 1.900 162793800;162793801 COCONUT:(CNP0008403);SUPERNATURAL:(SN0458041);PUBCHEM:(162793800 162793801) 3145730 647.222 440 7.334 731126153477058509 731117706207440462 3902 +1 2 0.047 0.047 -502.708 0.013 0.008 45.995 C30H38N6O8 [M + K]+ C30H38KN6O8+ QAWSJRYPXNPQBY InChI=1S/C30H38N6O8/c1-33-11-5-9-21(33)25(37)31-17-13-23(29(41)42)35(15-17)27(39)19-7-3-4-8-20(19)28(40)36-16-18(14-24(36)30(43)44)32-26(38)22-10-6-12-34(22)2/h5-6,9-12,17-20,23-24H,3-4,7-8,13-16H2,1-2H3,(H,31,37)(H,32,38)(H,41,42)(H,43,44) (2S,4S)-1-[2-[(2S,4S)-2-carboxy-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid CN1C=CC=C1C(=O)NC2CC(N(C2)C(=O)C3CCCCC3C(=O)N4CC(CC4C(=O)O)NC(=O)C5=CC=CN5C)C(=O)O 0.500 44716594;3866792;11882384;11882385;11882386;11882387;11882388;11882389 SUPERNATURAL:(SN0300402);PUBCHEM:(44716594 3866792 11882384 11882385 11882386 11882387 11882388 11882389) 1048578 649.237 440 7.334 731126107792699053 731117706245189202 3903 +1 1 0.606 0.606 -74.438 1.000 1.000 173.565 C22H24O7 [M + H]+ C22H25O7+ ISBKEYQPAWAMRF InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3 4-methoxy-6-[5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C 4.100 74317763;162852256;162852257;641713;24796714 COCONUT:(CNP0114716);CHEBI:(69323);SUPERNATURAL:(SN0153839);PUBCHEM:(74317763 162852256 162852257 641713 24796714);LOTUS:(Q105119373 Q27137665 Q105119374);PUBMED:(null) 271581282 401.160 440 7.339 731126155372883952 731117706287132246 3904 +1 1 0.020 0.020 -642.927 0.999 0.974 71.421 C39H42N2O11 [M + H]+ C39H43N2O11+ VYXJCIKJNXGWGL InChI=1S/C39H42N2O11/c1-27-5-7-30(8-6-27)19-35(24-51-38(45)40-36-13-9-31(10-14-36)17-33(20-47-4)22-49-28(2)43)25-52-39(46)41-37-15-11-32(12-16-37)18-34(21-48-26-42)23-50-29(3)44/h5-19,26H,20-25H2,1-4H3,(H,40,45)(H,41,46) [(Z)-3-[4-[[(E)-2-[[4-[(Z)-2-(acetyloxymethyl)-3-formyloxyprop-1-enyl]phenyl]carbamoyloxymethyl]-3-(4-methylphenyl)prop-2-enoxy]carbonylamino]phenyl]-2-(methoxymethyl)prop-2-enyl] acetate CC1=CC=C(C=C1)C=C(COC(=O)NC2=CC=C(C=C2)C=C(COC)COC(=O)C)COC(=O)NC3=CC=C(C=C3)C=C(COC=O)COC(=O)C 5.900 142894537 PUBCHEM:(142894537) 2 715.287 440 7.340 731126173068652760 731117706324880986 3905 +1 1 0.123 0.181 -344.856 0.594 0.402 105.586 C29H43NO16 [M + H]+ C29H44NO16+ SHEGJBUWXPNFSS InChI=1S/C29H43NO16/c1-7-11(2)27(38)44-13(4)29(40)12(3)43-18(8-17(29)41-6)46-23-21(33)16(10-42-14(5)31)45-25(22(23)34)28(39)9-15(32)20(30)19(24(28)35)26(36)37/h11-13,16-18,21-23,25,30,33-35,39-40H,7-10H2,1-6H3,(H,36,37) Paulomenol A CCC(C)C(=O)OC(C)C1(C(OC(CC1OC)OC2C(C(OC(C2O)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)COC(=O)C)O)C)O -1.700 162816389;162906550;162906551;135798428;139589279 COCONUT:(CNP0073728 CNP0174951);SUPERNATURAL:(SN0336523 SN0345456);PUBCHEM:(162816389 162906550 162906551 135798428 139589279);LOTUS:(Q105246249 Q105252922);KNAPSACK:(RVRAOUPNLRDSKL-UHFFFAOYSA-N) 271581202 662.266 441 7.350 731126109524946616 731117706366824030 3906 +1 1 0.297 0.297 -390.291 1.000 0.705 44.389 C19H25NO4 [M + H]+ C19H26NO4+ UDSDGLSNYSAYRD InChI=1S/C19H25NO4/c1-14(2)12-20-18(21)9-7-5-4-6-8-15-10-16(22-3)19-17(11-15)23-13-24-19/h4-5,7,9-11,14H,6,8,12-13H2,1-3H3,(H,20,21) 7-(7-methoxy-2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide CC(C)CNC(=O)C=CC=CCCC1=CC2=C(C(=C1)OC)OCO2 4.000 163015332 COCONUT:(CNP0290975);SUPERNATURAL:(SN0367666);PUBCHEM:(163015332) 3145730 332.186 441 7.352 731126194912588274 731117706404572770 3907 +1 1 0.245 0.245 -167.361 0.966 0.500 104.808 C16H12N2O4 [M + H]+ C16H13N2O4+ AKBZVUUQHVAIOA InChI=1S/C16H12N2O4/c19-11-7-5-10(6-8-11)17-14(20)9-18-13-4-2-1-3-12(13)15(21)16(18)22/h1-8,19H,9H2,(H,17,20) 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-N-(4-hydroxyphenyl)acetamide C1=CC=C2C(=C1)C(=O)C(=O)N2CC(=O)NC3=CC=C(C=C3)O 1.601 3329233 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(3329233);PUBMED:(null) 16777282 297.088 441 7.352 731126162880688183 731117706446515814 3908 +1 1 0.113 0.113 -432.818 1.000 0.996 53.132 C27H43NO11 [M + H]+ C27H44NO11+ ASUCLHXFNSJDQC InChI=1S/C27H43NO11/c1-6-10-20(31)35-16-19-25(36-21(32)11-7-2)26(37-22(33)12-8-3)24(18(30)15-14-17(5)29)27(28,38-19)39-23(34)13-9-4/h19,24-26H,6-16,28H2,1-5H3 [(2R,3S,4R,5R)-6-amino-3,4,6-tri(butanoyloxy)-5-(4-oxopentanoyl)oxan-2-yl]methyl butanoate CCCC(=O)OCC1C(C(C(C(O1)(N)OC(=O)CCC)C(=O)CCC(=O)C)OC(=O)CCC)OC(=O)CCC 1.900 140566402 PUBCHEM:(140566402) 2 558.292 441 7.353 731126165602791518 731117706484264554 3909 +1 1 0.024 0.024 -280.255 0.965 0.333 77.331 C13H11FN2O4 [M + H]+ C13H12FN2O4+ ITFJOIJNECNWSN InChI=1S/C13H11FN2O4/c1-3-4-16-10-6-9(15-13(18)19-2)8(14)5-11(10)20-7-12(16)17/h1,5-6H,4,7H2,2H3,(H,15,18) 7-fluoro-6-methoxycarbonylamino-4-propargyl-2H-1,4-benzoxazin-3(4H)-one COC(=O)NC1=CC2=C(C=C1F)OCC(=O)N2CC#C 0.900 19023224 PUBCHEM:(19023224) 2 279.077 441 7.353 731126105943010960 731117706522013294 3910 +1 1 0.076 0.076 -367.824 0.984 0.867 22.167 C18H25NO5 [M + Na]+ C18H25NNaO5+ YWDCGKQJXZBZGP InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22) 2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}cyclohexane-1-carboxylic acid COC1=C(C=C(C=C1)CCNC(=O)C2CCCCC2C(=O)O)OC 2.500 6927824;6927825;6927826;6927827;5184973;724030;724031;724032;724033;2788076 COCONUT:(CNP0009814);SUPERNATURAL:(SN0461896);PUBCHEM:(6927824 6927825 6927826 6927827 5184973 724030 724031 724032 724033 2788076);PUBMED:(null) 3145794 358.163 441 7.355 731126160200527916 731117706563956338 3911 +1 1 0.713 0.713 -56.227 1.000 1.000 126.785 C18H26O13 [M + H]+ C18H27O13+ RGAZCDQBMZNTQF InChI=1S/C18H26O13/c1-3-9(19)27-5-7-11(21)13(23)15(25)17(29-7)31-18-16(26)14(24)12(22)8(30-18)6-28-10(20)4-2/h3-4,7-8,11-18,21-26H,1-2,5-6H2 6-O-Acryloyl-alpha-D-glucopyranosyl 6-O-acryloyl-alpha-D-glucopyranoside C=CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)COC(=O)C=C)O)O)O)O)O)O -3.000 101470781;90442637 PUBCHEM:(101470781 90442637) 2 451.145 441 7.356 731126206287540787 731117706601705078 3912 +1 1 0.108 0.108 -412.600 1.000 1.000 108.254 C18H25NO5 [M + H]+ C18H26NO5+ KDFFHQWIQPWMSY InChI=1S/C18H25NO5/c1-19-4-3-10-5-13(21)18(22-2)16(17(10)19)12-7-15-14(23-9-24-15)6-11(12)8-20/h6-7,10,13,16-18,20-21H,3-5,8-9H2,1-2H3 7-[6-(hydroxymethyl)-2H-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-octahydro-1H-indol-5-ol CN1CCC2C1C(C(C(C2)O)OC)C3=CC4=C(C=C3CO)OCO4 0.800 162912438;162912439;162912440 COCONUT:(CNP0181390);SUPERNATURAL:(SN0182432);PUBCHEM:(162912438 162912439 162912440) 3145730 336.181 441 7.356 731126175618789638 731117706643648122 3913 +1 1 0.100 0.123 -335.756 0.675 0.500 90.779 C28H41NO16 [M + H]+ C28H42NO16+ YPQBBJZWKRQORN InChI=1S/C28H41NO16/c1-10(2)26(37)43-12(4)28(39)11(3)42-17(7-16(28)40-6)45-22-20(32)15(9-41-13(5)30)44-24(21(22)33)27(38)8-14(31)19(29)18(23(27)34)25(35)36/h10-12,15-17,20-22,24,29,32-34,38-39H,7-9H2,1-6H3,(H,35,36) Paulomenol B CC1C(C(CC(O1)OC2C(C(OC(C2O)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)COC(=O)C)O)OC)(C(C)OC(=O)C(C)C)O -2.100 163086932;163086933;162816390;135602232;139589278 COCONUT:(CNP0073729 CNP0400658);SUPERNATURAL:(SN0120923 SN0456883);PUBCHEM:(163086932 163086933 162816390 135602232 139589278);LOTUS:(Q105351775 Q105025299);KNAPSACK:(HBHSESPMPFFWEX-UHFFFAOYSA-N) 271581202 648.251 442 7.359 731126198880399880 731117706723339906 3915 +1 2 0.025 0.043 -268.993 0.398 0.562 78.109 C30H36O16 [M + H]+ C30H37O16+ PZVHFOCFZHCXTR InChI=1S/C30H36O16/c1-14(31)44-28-27(46-29-26(40)24(38)21(36)12-43-29)25(39)22(13-42-23(37)7-4-15-2-5-17(32)19(34)10-15)45-30(28)41-9-8-16-3-6-18(33)20(35)11-16/h2-7,10-11,21-22,24-30,32-36,38-40H,8-9,12-13H2,1H3 Aeschynanthoside D CC(=O)OC1C(C(C(OC1OCCC2=CC(=C(C=C2)O)O)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC4C(C(C(CO4)O)O)O -0.400 162990438;162990439;25023398 COCONUT:(CNP0263417);SUPERNATURAL:(SN0299572);PUBCHEM:(162990438 162990439 25023398);LOTUS:(Q111734604);KNAPSACK:(PZVHFOCFZHCXTR-UHFFFAOYSA-N) 271581202 653.206 442 7.359 731126239237993303 731117706761088646 3916 +1 1 0.569 0.569 -151.784 1.000 1.000 97.624 C20H25NO5 [M + H]+ C20H26NO5+ UGOVBXCSQHMXPG InChI=1S/C20H25NO5/c1-22-15-8-12-6-7-21-19(14(12)11-16(15)23-2)13-9-17(24-3)20(26-5)18(10-13)25-4/h8-11,19,21H,6-7H2,1-5H3 6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline COC1=CC(=CC(=C1OC)OC)C2C3=CC(=C(C=C3CCN2)OC)OC 2.900 1755755;1755756;1755757;1755758;2825094 COCONUT:(CNP0127920);SUPERNATURAL:(SN0369875);PUBCHEM:(1755755 1755756 1755757 1755758 2825094);PUBMED:(null) 3145794 360.181 442 7.360 731126118286847717 731117706798837386 3917 +1 1 0.439 0.439 -102.652 1.000 1.000 87.852 C20H23NO5 [M + H]+ C20H24NO5+ RPWKFZIGYUAXRV InChI=1S/C20H23NO5/c1-5-26-16-9-7-15(8-10-16)21-19(22)11-6-14-12-17(23-2)20(25-4)18(13-14)24-3/h6-13H,5H2,1-4H3,(H,21,22) N-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide CCOC1=CC=C(C=C1)NC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC 3.400 1318801;1318802 PUBCHEM:(1318801 1318802) 2 358.166 442 7.361 731126205654200872 731117706840780430 3918 +1 1 0.122 0.122 -290.466 1.000 1.000 63.542 C15H21NO4 [M + H]+ C15H22NO4+ PCZKNUOZWYDPLO InChI=1S/C15H21NO4/c1-18-12-8-10(9-13(19-2)14(12)20-3)15(17)16-11-6-4-5-7-11/h8-9,11H,4-7H2,1-3H3,(H,16,17) N-cyclopentyl-3,4,5-trimethoxybenzamide COC1=CC(=CC(=C1OC)OC)C(=O)NC2CCCC2 2.400 732188 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(732188);PUBMED:(null) 67108930 280.155 442 7.361 731126241989456768 731117706878529170 3919 +1 1 0.058 0.058 -291.957 1.000 0.999 47.665 C18H26N2O6 [M + H]+ C18H27N2O6+ AHCFMGYSCLJXTG InChI=1S/C18H26N2O6/c1-17(2,3)25-14(21)19-20(16(23)26-18(4,5)6)15(22)24-12-13-10-8-7-9-11-13/h7-11H,12H2,1-6H3,(H,19,21) N,N'-bis[(tert-butoxy)carbonyl](benzyloxy)carbohydrazide CC(C)(C)OC(=O)NN(C(=O)OCC1=CC=CC=C1)C(=O)OC(C)(C)C 3.700 11760313 COCONUT:(CNP0033196);PUBCHEM:(11760313);DSSTox:(DTXSID60471954) 137441050626 367.187 442 7.362 731126113828302543 731117706924666518 3920 +1 1 0.676 0.676 -222.787 1.000 1.000 69.560 C16H19NO6 [M + H]+ C16H20NO6+ XUPSCTMGCXAJGL InChI=1S/C16H19NO6/c1-11(18)23-16-13(20-2)9-12(10-14(16)21-3)5-6-15(19)17-7-4-8-22-17/h5-6,9-10H,4,7-8H2,1-3H3 2-[3-[4-(Acetoxy)-3,5-dimethoxyphenyl]-1-oxo-2-propenyl]isoxazolidine CC(=O)OC1=C(C=C(C=C1OC)C=CC(=O)N2CCCO2)OC 1.700 6434069;34801 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434069 34801) 67108866 322.129 442 7.363 731126188667269526 731117707012746910 3922 +1 1 0.073 0.073 -122.282 1.000 1.000 113.358 C11H12O4 [M + H]+ C11H13O4+ JPQWWJZORKTMIZ InChI=1S/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13) 3-(2,5-dimethoxyphenyl)prop-2-enoic acid COC1=CC(=C(C=C1)OC)C=CC(=O)O 1.790 5543658;697594;1570526;1570527;114578;3613283 COCONUT:(CNP0331520);NORMAN:(NS00052301);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(166652);SUPERNATURAL:(SN0171879);PUBCHEM:(5543658 697594 1570526 1570527 114578 3613283);DSSTox:(DTXSID001276543);PUBMED:(null) 137509470306 209.081 442 7.363 731126169377665182 731117707058884258 3923 +1 1 0.130 0.130 -223.068 0.999 0.953 48.294 C17H15N5O2 [M + K]+ C17H15KN5O2+ JGFHKWMOTBMCKI InChI=1S/C17H15N5O2/c1-12-15(11-19-20-16(23)13-7-9-18-10-8-13)17(24)22(21-12)14-5-3-2-4-6-14/h2-11,21H,1H3,(H,20,23) N'-[(3-Methyl-5-oxo-1-phenyl-2-pyrazolin-4-ylidene)methyl]-4-pyridinecarbohydrazide CC1=C(C(=O)N(N1)C2=CC=CC=C2)C=NNC(=O)C3=CC=NC=C3 1.900 135459017;135884051;199664 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(135459017 135884051 199664);DSSTox:(DTXSID40416464) 137506062338 360.085 442 7.364 731126119159262971 731117707100827302 3924 +1 5 0.035 0.035 -309.352 0.020 0.009 41.020 C15H22N4O2S [M + K]+ C15H22KN4O2S+ RYUGQMFJMJEGPY InChI=1S/C15H22N4O2S/c1-5-6-8-19-11-12(18(4)14(21)17-13(11)20)16-15(19)22-9-7-10(2)3/h5-6,10H,7-9H2,1-4H3,(H,17,20,21) 7-[(E)-2-butenyl]-8-(isopentylsulfanyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione CC=CCN1C2=C(N=C1SCCC(C)C)N(C(=O)NC2=O)C 2.900 5291055;3123438 SUPERNATURAL:(SN0338938);PUBCHEM:(5291055 3123438) 1048578 361.109 442 7.364 731126129120735052 731117707138576042 3925 +1 4 -Infinity -Infinity -453.825 0.027 0.108 37.395 C33H29N9O7 [M + H]+ C33H30N9O7+ YANWYCHLEIYQKJ InChI=1S/C33H29N9O7/c1-14-18-6-7-21(20(18)5-4-19(14)33(48)49)38-31(46)22-11-23(42-30(37-22)25(29(35)45)39-40-42)32(47)36-12-15-2-3-16-8-9-41(13-17(16)10-15)26-24(34)27(43)28(26)44/h2-5,10-11,21H,6-9,12-13,34H2,1H3,(H2,35,45)(H,36,47)(H,38,46)(H,48,49) (1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid CC1=C(C=CC2=C1CCC2NC(=O)C3=NC4=C(N=NN4C(=C3)C(=O)NCC5=CC6=C(CCN(C6)C7=C(C(=O)C7=O)N)C=C5)C(=O)N)C(=O)O 0.600 90713135 PUBCHEM:(90713135) 2 664.223 442 7.364 731126144769683340 731117707222462130 3927 +1 1 0.773 0.773 -228.254 1.000 0.500 61.083 C16H19NO6 [M + H3N + H]+ C16H23N2O6+ XUPSCTMGCXAJGL InChI=1S/C16H19NO6/c1-11(18)23-16-13(20-2)9-12(10-14(16)21-3)5-6-15(19)17-7-4-8-22-17/h5-6,9-10H,4,7-8H2,1-3H3 2-[3-[4-(Acetoxy)-3,5-dimethoxyphenyl]-1-oxo-2-propenyl]isoxazolidine CC(=O)OC1=C(C=C(C=C1OC)C=CC(=O)N2CCCO2)OC 1.700 6434069;34801 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434069 34801) 67108866 339.156 442 7.364 731126208237892160 731117707264405174 3928 +1 1 0.701 0.701 -223.882 1.000 1.000 47.251 C16H19NO6 [M + Na]+ C16H19NNaO6+ XUPSCTMGCXAJGL InChI=1S/C16H19NO6/c1-11(18)23-16-13(20-2)9-12(10-14(16)21-3)5-6-15(19)17-7-4-8-22-17/h5-6,9-10H,4,7-8H2,1-3H3 2-[3-[4-(Acetoxy)-3,5-dimethoxyphenyl]-1-oxo-2-propenyl]isoxazolidine CC(=O)OC1=C(C=C(C=C1OC)C=CC(=O)N2CCCO2)OC 1.700 6434069;34801 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434069 34801) 67108866 344.111 442 7.365 731126132778168159 731117707306348218 3929 +1 1 0.075 0.075 -252.121 1.000 0.996 92.442 C15H17NO2 [M + H]+ C15H18NO2+ HROGQYMZWGPHIB InChI=1S/C15H17NO2/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15H,16H2,1-2H3 4,4'-Dimethoxybenzhydrylamine COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)N 2.400 4711754;350042 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4711754 350042);DSSTox:(DTXSID90325411) 137506062338 244.134 442 7.365 731126122883804945 731117707348291262 3930 +1 1 0.151 0.151 -248.783 0.999 0.457 26.750 C16H17NO6 [M + Na]+ C16H17NNaO6+ YJFPLJFLTPQTPZ InChI=1S/C16H17NO6/c1-9-10(2)16(21)23-13-7-11(3-4-12(9)13)22-8-14(18)17-6-5-15(19)20/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)(H,19,20) 3-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)NCCC(=O)O)C 1.000 1796045;1796046 COCONUT:(CNP0251323);SUPERNATURAL:(SN0451924);PUBCHEM:(1796045 1796046) 3145730 342.095 442 7.365 731126139270950762 731117707390234306 3931 +1 1 -Infinity -Infinity -422.804 1.000 1.000 104.201 C16H18NO6 [M + H]+ C16H19NO6+ DNMSJZYISQLOHM InChI=1S/C16H18NO6/c1-11(23-10-18)4-3-5-15(19)12(2)16(20)13-6-8-14(9-7-13)17(21)22/h3-12,16,20H,1-2H3 CC([CH]C=CC(=O)C(C)C(C1=CC=C(C=C1)[N+](=O)[O-])O)OC=O 2.200 134983443 PUBCHEM:(134983443) 2 321.121 442 7.365 731126142483787647 731117707427983046 3932 +1 2 0.038 0.038 -563.476 0.308 0.445 34.701 C33H34N6O9 [M + Na]+ C33H34N6NaO9+ TXSNSSLKTVALHA InChI=1S/C33H34N6O9/c1-2-14-35-30(41)24-15-20-8-11-23(12-9-20)48-28-17-22(10-13-27(28)39(45)46)16-25(31(42)37-26(18-29(34)40)32(43)36-24)38-33(44)47-19-21-6-4-3-5-7-21/h3-13,17,24-25H,2,14-16,18-19H2,1H3,(H2,34,40)(H,35,41)(H,36,43)(H,38,44) benzyl N-[(9S,15S)-12-(2-amino-2-oxoethyl)-4-nitro-10,13-dioxo-15-(propylcarbamoyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),11,17,20-heptaen-9-yl]carbamate CCCNC(=O)C1CC2=CC=C(C=C2)OC3=C(C=CC(=C3)CC(C(=O)N=C(C(=O)N1)CC(=O)N)NC(=O)OCC4=CC=CC=C4)[N+](=O)[O-] 3.200 9543514 PUBCHEMANNOTATIONBIO;PUBCHEM:(9543514) 16777218 681.226 442 7.365 731126356888221696 731117707469926090 3933 +1 1 0.082 0.082 -256.170 1.000 1.000 113.430 C16H19NO7 [M + H]+ C16H20NO7+ BESXQMLUFIICCD InChI=1S/C16H19NO7/c1-10(18)17-14(19)9-24-15(20)6-5-11-7-12(21-2)16(23-4)13(8-11)22-3/h5-8H,9H2,1-4H3,(H,17,18,19) (2-acetamido-2-oxoethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate CC(=O)NC(=O)COC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC 1.200 8605254 PUBCHEM:(8605254) 2 338.124 442 7.365 731126183978037577 731117707511869134 3934 +1 1 0.548 0.548 -106.114 1.000 1.000 127.151 C12H10O5 [M + H]+ C12H11O5+ YINZUJVHTBWVFM InChI=1S/C12H10O5/c1-6-3-7-4-8(14-2)10-11(16-5-15-10)9(7)12(13)17-6/h3-4H,5H2,1-2H3 4-methoxy-7-methyl-2H,9H-[1,3]dioxolo[4,5-h]isochromen-9-one CC1=CC2=CC(=C3C(=C2C(=O)O1)OCO3)OC 2.100 10331575 COCONUT:(CNP0191069);SUPERNATURAL:(SN0451401);PUBCHEM:(10331575);DSSTox:(DTXSID601187453);LOTUS:(Q105348931) 137710534658 235.060 442 7.365 731126186796609898 731117707553812178 3935 +1 1 -Infinity -Infinity -405.564 1.000 1.000 22.701 C16H18NO6 [M + Na]+ C16H18NNaO6+ DNMSJZYISQLOHM InChI=1S/C16H18NO6/c1-11(23-10-18)4-3-5-15(19)12(2)16(20)13-6-8-14(9-7-13)17(21)22/h3-12,16,20H,1-2H3 CC([CH]C=CC(=O)C(C)C(C1=CC=C(C=C1)[N+](=O)[O-])O)OC=O 2.200 134983443 PUBCHEM:(134983443) 2 343.103 442 7.366 731126166865277052 731117707637698266 3937 +1 1 0.070 0.070 -159.821 1.000 0.967 31.721 C15H15NO6 [M + Na]+ C15H15NNaO6+ SONHBBALOAIAAR InChI=1S/C15H15NO6/c1-20-11-5-3-10(12(9-11)21-2)4-8-15(19)22-16-13(17)6-7-14(16)18/h3-5,8-9H,6-7H2,1-2H3 3-(2,4-Dimethoxy-phenyl)-acrylic acid 2,5-dioxo-pyrrolidin-1-yl ester COC1=CC(=C(C=C1)C=CC(=O)ON2C(=O)CCC2=O)OC 1.300 102534638;88479752 PUBCHEM:(102534638 88479752) 2 328.080 442 7.366 731126212532859480 731117707675447006 3938 +1 1 0.032 0.032 -800.048 1.000 0.649 19.965 C34H42N2O10 [M + Na]+ C34H42N2NaO10+ VQNGWLSWIOYYGF InChI=1S/C34H42N2O10/c1-5-21(2)12-8-6-7-9-13-24(39)18-29(41)30-27-17-23(16-25(40)20-37)26(31(42)34(27,4)46-33(30)45)19-35-15-11-10-14-28(32(43)44)36-22(3)38/h6-9,12-13,16-19,21,28,35,37,39,41H,5,10-11,14-15,20H2,1-4H3,(H,36,38)(H,43,44) 2-Acetamido-6-[[3-(1,3-dihydroxy-10-methyldodeca-2,4,6,8-tetraenylidene)-5-(3-hydroxy-2-oxopropylidene)-7a-methyl-2,7-dioxo-1-benzofuran-6-ylidene]methylamino]hexanoic acid CCC(C)C=CC=CC=CC(=CC(=C1C2=CC(=CC(=O)CO)C(=CNCCCCC(C(=O)O)NC(=O)C)C(=O)C2(OC1=O)C)O)O 4.000 162822759;162822760 COCONUT:(CNP0085328);SUPERNATURAL:(SN0326307);PUBCHEM:(162822759 162822760) 3145730 661.274 442 7.366 731126146954915734 731117707788693226 3941 +1 1 0.040 0.040 -151.680 0.995 0.977 75.062 C11H10O4 [M + Na]+ C11H10NaO4+ LSZKRNUEKNCZIE InChI=1S/C11H10O4/c1-8(12)15-10-4-2-3-9(7-10)5-6-11(13)14/h2-7H,1H3,(H,13,14) 3-(3-Acetyloxyphenyl)prop-2-enoic acid CC(=O)OC1=CC=CC(=C1)C=CC(=O)O 1.734 86308358;5373913;92224853;140679 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(86308358 5373913 92224853 140679) 67108866 229.048 442 7.366 731126147286265761 731117707713195746 3939 +1 1 0.028 0.028 -876.865 1.000 0.891 37.671 C34H42N2O10 [M + H]+ C34H43N2O10+ VQNGWLSWIOYYGF InChI=1S/C34H42N2O10/c1-5-21(2)12-8-6-7-9-13-24(39)18-29(41)30-27-17-23(16-25(40)20-37)26(31(42)34(27,4)46-33(30)45)19-35-15-11-10-14-28(32(43)44)36-22(3)38/h6-9,12-13,16-19,21,28,35,37,39,41H,5,10-11,14-15,20H2,1-4H3,(H,36,38)(H,43,44) 2-Acetamido-6-[[3-(1,3-dihydroxy-10-methyldodeca-2,4,6,8-tetraenylidene)-5-(3-hydroxy-2-oxopropylidene)-7a-methyl-2,7-dioxo-1-benzofuran-6-ylidene]methylamino]hexanoic acid CCC(C)C=CC=CC=CC(=CC(=C1C2=CC(=CC(=O)CO)C(=CNCCCCC(C(=O)O)NC(=O)C)C(=O)C2(OC1=O)C)O)O 4.000 162822759;162822760 COCONUT:(CNP0085328);SUPERNATURAL:(SN0326307);PUBCHEM:(162822759 162822760) 3145730 639.292 442 7.366 731126167494422663 731117707750944486 3940 +1 1 0.009 0.009 -214.490 1.000 0.999 47.535 C8H13FN2O2 [M + Na]+ C8H13FN2NaO2+ CKJNTQAMBUFQFJ InChI=1S/C8H13FN2O2/c1-4-12-7-5(2)11-8(13-9)6(3)10-7/h5-6H,4H2,1-3H3 [(2R,5R)-6-ethoxy-2,5-dimethyl-2,5-dihydropyrazin-3-yl] hypofluorite CCOC1=NC(C(=NC1C)OF)C 1.700 143641239 PUBCHEM:(143641239) 2 211.086 442 7.366 731126149463109548 731117707868385010 3943 +1 1 0.035 0.035 -355.368 1.000 1.000 62.037 C16H19NO7 [M + Na]+ C16H19NNaO7+ MYFZHTFHTCUSKY InChI=1S/C16H19NO7/c1-9(18)22-8-12-13(19)14(20)15(21)16(24-12)23-11(7-17)10-5-3-2-4-6-10/h2-6,11-16,19-21H,8H2,1H3 Peregrinumcin A CC(=O)OCC1C(C(C(C(O1)OC(C#N)C2=CC=CC=C2)O)O)O -0.500 74407998;25208354;25226618 COCONUT:(CNP0248732);SUPERNATURAL:(SN0238599);PUBCHEM:(74407998 25208354 25226618);LOTUS:(Q105174878) 271581186 360.106 442 7.366 731126151946137538 731117707830636270 3942 +1 2 0.067 0.067 -591.252 0.093 0.000 33.962 C31H34N2O12 [M + Na]+ C31H34N2NaO12+ BGLRBPJGESHTIW InChI=1S/C31H34N2O12/c1-41-26-22(44-30-25(36)27(37)31(40,28(45-30)29(38)39)12-16-13-32-14-33-16)11-21-23(24(26)35)19(34)10-20(43-21)15-6-8-18(9-7-15)42-17-4-2-3-5-17/h6-11,14,17,20,25,27-28,30,34-37,40H,2-5,12-13H2,1H3,(H,38,39) 6-[[2-(4-cyclopentyloxyphenyl)-4,5-dihydroxy-6-methoxy-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid COC1=C(C=C2C(=C1O)C(=CC(O2)C3=CC=C(C=C3)OC4CCCC4)O)OC5C(C(C(C(O5)C(=O)O)(CC6=NC=NC6)O)O)O 2.100 163162219;163162220 COCONUT:(CNP0465427);PUBCHEM:(163162219 163162220) 2097154 649.201 442 7.367 731126157767831565 731117707910328054 3944 +1 2 0.082 0.082 -235.378 0.225 0.313 26.501 C12H17F3N4O3 [M + Na]+ C12H17F3N4NaO3+ ROGYYMGNYMZJNH InChI=1S/C12H17F3N4O3/c1-7-6-9(12(13,14)15)18-19(7)5-4-16-10(20)8(2)17-11(21)22-3/h6,8H,4-5H2,1-3H3,(H,16,20)(H,17,21) methyl N-[(2S)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]-1-oxopropan-2-yl]carbamate CC1=CC(=NN1CCNC(=O)C(C)NC(=O)OC)C(F)(F)F 1.000 100191654;100191665;91789654 PUBCHEM:(100191654 100191665 91789654) 2 345.114 442 7.367 731126154546606052 731117707948076794 3945 +1 1 0.495 0.495 -142.270 1.000 1.000 84.397 C15H15NO6 [M + H]+ C15H16NO6+ MGMFAWDKIPZJKC InChI=1S/C15H15NO6/c1-8-16-11(15(18)21-8)5-10-6-12(19-3)14(22-9(2)17)13(7-10)20-4/h5-7H,1-4H3 2,6-dimethoxy-4-[(2-methyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]phenyl acetate CC1=NC(=CC2=CC(=C(C(=C2)OC)OC(=O)C)OC)C(=O)O1 1.600 6289145;813224;1925630 PUBCHEM:(6289145 813224 1925630) 2 306.098 442 7.368 731126157012856828 731117708069711622 3948 +1 1 0.001 0.001 -436.632 0.998 0.951 28.701 C13H19F3N2O4 [M + H]+ C13H20F3N2O4+ HILROLUOXZZJHD InChI=1S/C13H19F3N2O4/c1-7(2)11(13(14,15)16)18-12(20)8(6-17)9(19)5-10(21-3)22-4/h7-8,10-11H,5H2,1-4H3,(H,18,20) 2-cyano-5,5-dimethoxy-3-oxo-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pentanamide CC(C)C(C(F)(F)F)NC(=O)C(C#N)C(=O)CC(OC)OC 1.700 118690611 PUBCHEM:(118690611) 2 325.137 442 7.368 731126172217209011 731117708145209102 3950 +1 2 0.263 0.263 -126.093 0.283 0.308 19.011 C10H12N6O7 [M + H]+ C10H13N6O7+ KGUOMRFOXYDMAH InChI=1S/C10H12N6O7/c11-9-13-6-3(7(20)14-9)12-10(16(21)22)15(6)8-5(19)4(18)2(1-17)23-8/h2,4-5,8,17-19H,1H2,(H3,11,13,14,20) 2-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-nitro-1H-purin-6-one C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2[N+](=O)[O-])O)O)O -1.991 136663951;137176532;136065594;135771852;146160962 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0247454);BloodExposome:(135771852);CHEBI:(55419);MESH:(135771852);PUBCHEM:(136663951 137176532 136065594 135771852 146160962);DSSTox:(DTXSID50587396);PUBMED 137459925102 329.083 442 7.369 731126171193798825 731117708182957842 3951 +1 1 0.031 0.031 -380.807 0.963 0.960 54.352 C28H26N2O5 [M + K]+ C28H26KN2O5+ YUPKTJFICJGCJC InChI=1S/C28H26N2O5/c1-3-9-23-12-7-8-13-24(23)34-20-27(31)30-29-19-22-14-16-25(26(18-22)33-2)35-28(32)17-15-21-10-5-4-6-11-21/h3-8,10-19H,1,9,20H2,2H3,(H,30,31) [2-Methoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate COC1=C(C=CC(=C1)C=NNC(=O)COC2=CC=CC=C2CC=C)OC(=O)C=CC3=CC=CC=C3 5.700 4090757;9646372;6007452 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(4090757 9646372 6007452) 67108866 509.146 442 7.369 731126337690892146 731117708262649626 3953 +1 1 0.374 0.374 -322.116 1.000 1.000 68.871 C17H21NO5 [M + H]+ C17H22NO5+ QQVYIGKECIIXSB InChI=1S/C17H21NO5/c1-12-11-18(8-9-22-12)17(20)7-5-14-4-6-15(23-13(2)19)16(10-14)21-3/h4-7,10,12H,8-9,11H2,1-3H3 [2-Methoxy-4-[3-(2-methylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl] acetate CC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC 1.600 6445049;209432 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445049 209432) 67108866 320.150 442 7.369 731126158229205013 731117708304592670 3954 +1 4 0.095 0.095 -410.671 0.033 0.049 31.539 C27H45NO11S2 [M + K]+ C27H45KNO11S2+ SRBNRCPGSJQTJB InChI=1S/C27H45NO11S2/c1-9-13(2)24(31)37-17(6)27(33)16(5)36-21(12-20(27)34-8)39-23(14(3)29)19(10-11-35-18(7)30)38-25(32)22-15(4)41-26(40)28-22/h13-17,19-23,29,33H,9-12H2,1-8H3,(H,28,40) 1-(6-{[6-(acetyloxy)-2-hydroxy-4-(5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyloxy)hexan-3-yl]oxy}-3-hydroxy-4-methoxy-2-methyloxan-3-yl)ethyl 2-methylbutanoate CCC(C)C(=O)OC(C)C1(C(OC(CC1OC)OC(C(C)O)C(CCOC(=O)C)OC(=O)C2C(SC(=S)N2)C)C)O 2.600 162907539;162907540 COCONUT:(CNP0176075);SUPERNATURAL:(SN0353074);PUBCHEM:(162907539 162907540) 3145730 662.208 442 7.371 731126370158999634 731117708380090150 3956 +1 1 0.072 0.072 -359.617 0.997 0.998 57.532 C16H18ClN3O5S [M + Na]+ C16H18ClN3NaO5S+ KLTRGXNLWLORMC InChI=1S/C16H18ClN3O5S/c1-16(2,3)25-15(21)20-19-10-18-13-8-9-14(24-13)26(22,23)12-6-4-11(17)5-7-12/h4-10H,1-3H3,(H,18,19)(H,20,21) Hydrazinecarboxylic acid, 2-((5-((4-(chlorophenyl)sulfonyl)-2-furanyl)iminomethyl)-, 1,1-dimethyl ester CC(C)(C)OC(=O)NNC=NC1=CC=C(O1)S(=O)(=O)C2=CC=C(C=C2)Cl 3.400 9588317;3058883 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9588317 3058883);DSSTox:(DTXSID40997142) 137506062338 422.053 442 7.371 731126219591873123 731117708459781934 3958 +1 5 0.012 0.012 -238.703 0.016 0.032 3.519 C15H15ClN4O4 [M + H]+ C15H16ClN4O4+ JZDIAACNNZTQNB InChI=1S/C15H15ClN4O4/c1-8-6-10(16)13(20(22)23)7-12(8)19-15(21)18-11-4-5-14(24-3)17-9(11)2/h4-7H,1-3H3,(H2,18,19,21) 1-(4-Chloro-2-methyl-5-nitrophenyl)-3-(6-methoxy-2-methylpyridin-3-yl)urea CC1=CC(=C(C=C1NC(=O)NC2=C(N=C(C=C2)OC)C)[N+](=O)[O-])Cl 2.900 121579865 PUBCHEM:(121579865) 2 351.087 442 7.372 731126230060856027 731117708497530674 3959 +1 2 0.024 0.024 -361.159 0.441 0.146 62.615 C14H27N5O5 [M + Na]+ C14H27N5NaO5+ XMZSWZIWAPTQBA InChI=1S/C14H27N5O5/c1-9(17-12(22)6-16)13(23)19-11(4-2-3-5-15)14(24)18-10(7-20)8-21/h7,9-11,21H,2-6,8,15-16H2,1H3,(H,17,22)(H,18,24)(H,19,23) H-Gly-Ala-Lys-Ser-al CC(C(=O)NC(CCCCN)C(=O)NC(CO)C=O)NC(=O)CN -3.200 166450913;166450914 PUBCHEMANNOTATIONBIO;PUBCHEM:(166450913 166450914) 16777218 368.190 442 7.373 731126227825291947 731117708535279414 3960 +1 1 0.009 0.009 -275.847 1.000 1.000 58.586 C16H17NO6 [M + H]+ C16H18NO6+ MPZROWHIGYTWRD InChI=1S/C16H17NO6/c1-16(2,3)23-15(20)22-12-6-5-10(8-13(12)21-4)7-11(9-17)14(18)19/h5-8H,1-4H3,(H,18,19) (E)-2-cyano-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate CC(C)(C)OC(=O)OC1=C(C=C(C=C1)C=C(C#N)C(=O)O)OC 2.900 8429102;8429103 PUBCHEM:(8429102 8429103) 2 320.114 442 7.373 731126235333096219 731117708577222458 3961 +1 2 0.034 0.034 -443.715 0.036 0.053 56.732 C12H16N6O4S [M + H]+ C12H17N6O4S+ QTHQULFDYKSQCN InChI=1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20) S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine CC(=O)NC(CSCCN1C=NC2=C1C(=O)NC(=N2)N)C(=O)O -1.600 135526601 CHEBI:(34964);KEGG:(C14877);PUBCHEM:(135526601) 290 341.103 442 7.374 731126220757889647 731117708623359806 3962 +1 3 0.108 0.108 -165.419 0.101 0.058 31.050 C15H18O8 [M + Na]+ C15H18NaO8+ DSNCQKUYZOSARM InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(4-hydroxyphenyl)prop-2-enoate C1=CC(=CC=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O -0.391 21550923;67494429;163193056;50906376;15939568;129858048;14158116;14158117;14158118;162954369;162954370;162954371;89716736;89718966;56606525;123688150;123186214;72727649 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0036936 HMDB0302089);SUPERNATURAL:(SN0074281);FooDB:(FDB001845 FDB015905 FDB093511);PUBCHEM:(21550923 67494429 163193056 50906376 15939568 129858048 14158116 14158117 14158118 162954369 162954370 162954371 89716736 89718966 56606525 123688150 123186214 72727649);COCONUT:(CNP0225272);METACYC:(CPD-8674);PLANTCYC:(CPD-8674);CHEBI:(71498 168167);KEGG:(C16827);DSSTox:(DTXSID801316002);LOTUS:(Q104987909 Q104987904 Q27139663 Q104987906);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(DSNCQKUYZOSARM-UHFFFAOYSA-N) 138297870714 349.088 443 7.376 731126344703768481 731117708665302850 3963 +1 1 0.242 0.242 -72.326 1.000 1.000 61.976 C16H17NO5 [M + H]+ C16H18NO5+ RZTXFCPQEOFMDN InChI=1S/C16H17NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-7,9-10H,8H2,1-3H3 Langkamide COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CC=CC2=O 1.600 53494929;101958491;76047319 COCONUT:(CNP0321368);SUPERNATURAL:(SN0339651);MESH:(101958491);PUBCHEM:(53494929 101958491 76047319);DSSTox:(DTXSID201129449);LOTUS:(Q105248591 Q105248594);PUBMED:(null) 137710534726 304.119 443 7.376 731126173458723044 731117708707245894 3964 +1 2 0.045 0.045 -366.016 0.032 0.003 40.056 C32H32N4O4 [M + Na]+ C32H32N4NaO4+ OYFXMYQFKNDVHO InChI=1S/C32H32N4O4/c1-6-21-17(3)26-14-27-19(5)23(8-10-32(39)40)30(36-27)15-29-22(7-9-31(37)38)18(4)25(34-29)12-20-11-16(2)24(33-20)13-28(21)35-26/h11-15H,6-10H2,1-5H3,(H,37,38)(H,39,40) CCC1=C(C2=NC1=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5CCC(=O)O)C)C(=C4C)CCC(=O)O)C=C3C)C 1.700 163155452 COCONUT:(CNP0461184);SUPERNATURAL:(SN0278341);PUBCHEM:(163155452) 3145730 559.230 443 7.376 731126173886542066 731117708753383242 3965 +1 1 0.512 0.512 -64.752 1.000 1.000 118.144 C14H19NO3 [M + H]+ C14H20NO3+ NWAIYBFNJOZXCX InChI=1S/C14H19NO3/c1-10(2)9-15-14(17)7-5-11-4-6-12(16)13(8-11)18-3/h4-8,10,16H,9H2,1-3H3,(H,15,17) (E)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide CC(C)CNC(=O)C=CC1=CC(=C(C=C1)O)OC 2.360 46887742 PUBCHEM:(46887742);PUBMED:(null) 66 250.144 443 7.377 731126176822554897 731117708883406678 3968 +1 1 0.837 0.954 -24.860 1.000 1.000 182.856 C11H12O5 [M - H2O + H]+ C11H11O4+ PCMORTLOPMLEFB InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) Sinapinate COC1=CC(=CC(=C1O)OC)C=CC(=O)O 1.500 16109943;129711653;637775;90861324;1549091;11356559;10743;54710960;54725814;54733734 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0032616 HMDB0034069);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637775 1549091 10743);SUPERNATURAL:(SN0281683);MESH:(10743 637775 1549091);FooDB:(FDB010557 FDB012318 FDB031174);PUBCHEM:(16109943 129711653 637775 90861324 1549091 11356559 10743 54710960 54725814 54733734);GNPS:(CCMSLIB00000077199 CCMSLIB00000078889 CCMSLIB00003138211);COCONUT:(CNP0195904);NORMAN:(NS00015085);PLANTCYC:(SINAPATE);CHEBI:(76350 15714 77131 30023);KEGG:(C00482);DSSTox:(DTXSID401316824 DTXSID40862129);LOTUS:(Q27146675 Q417527 Q27145906);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(PCMORTLOPMLEFB-UHFFFAOYSA-N) 138503655806 207.066 443 7.377 731126177309094184 731117708933738330 3969 +1 1 0.059 0.059 -145.869 1.000 1.000 76.193 C7H11N3O3 [M + Na]+ C7H11N3NaO3+ DTHPMNDYKOSVFR InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3 Hydroxy Ipronidazole-d3 CC(C)(C1=NC=C(N1C)[N+](=O)[O-])O 0.912 598402;71749080 NORMAN:(NS00000155);PUBCHEM:(598402 71749080);DSSTox:(DTXSID30857781 DTXSID90188664) 137439215618 208.069 443 7.378 731126191984964049 731117709013430114 3971 +1 2 0.265 0.265 -114.192 0.189 0.370 13.082 C20H13N3O2 [M + Na]+ C20H13N3NaO2+ LRBHDUWDZCAYDA InChI=1S/C20H13N3O2/c24-19-17(15-9-11-5-1-3-7-13(11)21-15)18(20(25)23-19)16-10-12-6-2-4-8-14(12)22-16/h1-10,21-22H,(H,23,24,25) 3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione C1=CC=C2C(=C1)C=C(N2)C3=C(C(=O)NC3=O)C4=CC5=CC=CC=C5N4 2.900 10687637 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0258123);BloodExposome:(10687637);PUBCHEM:(10687637);PUBMED 20971594 350.089 443 7.378 731126176881275163 731117709051178854 3972 +1 1 0.308 0.308 -158.786 1.000 0.989 62.172 C15H15NO3 [M + H]+ C15H16NO3+ XSZMHSIBGMOVHF InChI=1S/C15H15NO3/c1-19-13-8-5-12(6-9-13)7-10-15(18)16-11-3-2-4-14(16)17/h2,4-10H,3,11H2,1H3 1-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one COC1=CC=C(C=C1)C=CC(=O)N2CCC=CC2=O 2.100 51136587;75614591;141766123 SUPERNATURAL:(SN0439266);PUBCHEM:(51136587 75614591 141766123);PUBMED:(null) 1048642 258.113 443 7.380 731126191309681082 731117709126676334 3974 +1 1 0.217 0.217 -210.038 0.997 0.999 51.860 C15H21NO5 [M + Na]+ C15H21NNaO5+ JVLKBCFOIGYYJZ InChI=1S/C15H21NO5/c1-18-12-8-11(9-13(19-2)15(12)20-3)10-14(17)16-4-6-21-7-5-16/h8-9H,4-7,10H2,1-3H3 Morpholine, 4-((3,4,5-trimethoxyphenyl)acetyl)- COC1=CC(=CC(=C1OC)OC)CC(=O)N2CCOCC2 0.900 88285 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(88285);DSSTox:(DTXSID20173609) 137506062338 318.132 443 7.381 731126181515981118 731117709206368118 3976 +1 4 0.010 0.042 -207.170 0.011 0.016 18.352 C31H38O16 [M + K]+ C31H38KO16+ ALERZNQPBWWLMW InChI=1S/C31H38O16/c1-14-24(39)25(40)26(41)30(43-14)47-28-27(46-23(38)8-5-16-3-6-18(34)20(36)11-16)22(13-32)45-31(29(28)44-15(2)33)42-10-9-17-4-7-19(35)21(37)12-17/h3-8,11-12,14,22,24-32,34-37,39-41H,9-10,13H2,1-2H3 5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O 0.100 154828326;21629996;5315471;22524631;14095292;125037753;125037750;125037751;125037752;162995791;162995792;162995793;162995794;156612979;156620251;10146419;138911401;133561657;73814627 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0269162);HMDB:(HMDB0245529);BloodExposome:(21629996);SUPERNATURAL:(SN0008559);MESH:(21629996 73814627 133561657 138911401);PUBCHEM:(154828326 21629996 5315471 22524631 14095292 125037753 125037750 125037751 125037752 162995791 162995792 162995793 162995794 156612979 156620251 10146419 138911401 133561657 73814627);LOTUS:(Q104914069 Q105096207 Q104914070);PUBMED 292552782 705.178 443 7.381 731126231537251056 731117709244116858 3977 +1 1 0.334 0.334 -153.955 1.000 1.000 59.182 C16H17NO5 [M + Na]+ C16H17NNaO5+ JJKQRSNEGCOSOC InChI=1S/C16H17NO5/c1-21-12-9-11(10-13(22-2)16(12)20)6-7-15(19)17-8-4-3-5-14(17)18/h3,5-7,9-10,20H,4,8H2,1-2H3 4'-Desmethylpiplartine COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCC=CC2=O 1.700 15463390;145709335;73195532 COCONUT:(CNP0223539);SUPERNATURAL:(SN0167096);PUBCHEM:(15463390 145709335 73195532);LOTUS:(Q105129704 Q105129703);PUBMED:(null);KNAPSACK:(JJKQRSNEGCOSOC-UHFFFAOYSA-N) 271581266 326.100 443 7.382 731126225086411407 731117709286059902 3978 +1 1 0.023 0.023 -555.396 1.000 0.999 108.932 C16H18N2O7S [M + K]+ C16H18KN2O7S+ UHPDQOPKEMPCLJ InChI=1S/C16H18N2O7S/c1-22-14(19)9-23-12-8-25-15-11(7-24-16(12)15)18-26(20,21)13-5-3-2-4-10(13)6-17/h2-5,11-12,15-16,18H,7-9H2,1H3 COC(=O)COC1COC2C1OCC2NS(=O)(=O)C3=CC=CC=C3C#N -0.100 163168265;73132917;11883259 COCONUT:(CNP0469186);PUBCHEM:(163168265 73132917 11883259) 2097154 421.046 443 7.387 731126229616259777 731117709328002946 3979 +1 1 0.031 0.031 -407.598 1.000 0.999 114.559 C29H34N2O10 [M + H]+ C29H35N2O10+ NLFAPZSBRVCHGP InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33) Tetraethyl 2,2'-(methylenebis(4,1-phenyleneiminocarbonyl))bismalonate CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC 5.100 93932 NORMAN:(NS00052919);PUBCHEM:(93932) 262146 571.230 443 7.388 731126373933873243 731117709369945990 3980 +1 1 0.162 0.162 -173.328 0.999 0.993 51.424 C36H38N2O6 [M + H]+ C36H39N2O6+ XIOGHHPVBVXQIV InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3 Isobebeerin CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC 6.000 15559858;626851;44559022;197726 COCONUT:(CNP0363457);NORMAN:(NS00031724);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(5996);SUPERNATURAL:(SN0431157);KEGG:(C09543);PUBCHEM:(15559858 626851 44559022 197726);DSSTox:(DTXSID20197249);LOTUS:(Q105328622 Q27106971 Q105328627);PUBMED:(null);KNAPSACK:(XIOGHHPVBVXQIV-UHFFFAOYSA-N) 137777906034 595.281 443 7.388 731126229582705334 731117709407694730 3981 +1 1 0.500 0.500 -168.525 1.000 0.333 65.121 C19H23NO4 [M + H]+ C19H24NO4+ FLJBEVMEBHFEMT InChI=1S/C19H23NO4/c1-2-14(4-6-19(22)20-9-7-16(21)8-10-20)11-15-3-5-17-18(12-15)24-13-23-17/h3-6,11-12,16,21H,2,7-10,13H2,1H3 (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)hex-2-en-1-one CCC(=CC1=CC2=C(C=C1)OCO2)C=CC(=O)N3CCC(CC3)O 3.200 44565246 PUBCHEM:(44565246);PUBMED:(null) 66 330.171 443 7.390 731126189313192354 731117709445443470 3982 +1 1 0.609 0.609 -173.464 1.000 0.594 69.459 C16H17NO3 [M + H]+ C16H18NO3+ OCRUDDLKDFDNGT InChI=1S/C16H17NO3/c18-11-14(19)15(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13/h1-10,14-15,18-19H,11H2,(H,17,20) N-[(1S)-2,3-dihydroxy-1-phenylpropyl]benzamide C1=CC=C(C=C1)C(C(CO)O)NC(=O)C2=CC=CC=C2 1.400 14650575;10400978;10423318;12986278;11818101 CHEBI:(180507);PUBCHEM:(14650575 10400978 10423318 12986278 11818101) 34 272.129 443 7.391 731126231268815587 731117709483192210 3983 +1 1 0.159 0.159 -265.848 1.000 0.996 47.079 C13H15NO4 [M + Na]+ C13H15NNaO4+ CQMSOKCEWXQWON InChI=1S/C13H15NO4/c1-3-8-18-11-6-4-10(9-12(11)17-2)5-7-13(15)14-16/h3-7,9,16H,1,8H2,2H3,(H,14,15) N-hydroxy-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide COC1=C(C=CC(=C1)C=CC(=O)NO)OCC=C 1.700 6433958;33368 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6433958 33368) 67108866 272.090 444 7.392 731126193054511580 731117709558689690 3985 +1 1 0.132 0.132 -258.883 1.000 1.000 109.507 C13H15NO4 [M + H]+ C13H16NO4+ SFBOFEWMUYVYDF InChI=1S/C13H15NO4/c1-8(14(3)9(2)15)13(16)10-4-5-11-12(6-10)18-7-17-11/h4-6,8H,7H2,1-3H3 N-[1-(2H-1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylacetamide CC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C(=O)C 1.300 124519301;124519302;91693878 COCONUT:(CNP0295368);NORMAN:(NS00018442);SUPERNATURAL:(SN0343759);PUBCHEM:(124519301 124519302 91693878);DSSTox:(DTXSID201043037) 137442361346 250.108 444 7.392 731126232925565701 731117709520940950 3984 +1 1 0.169 0.169 -224.391 1.000 0.500 112.618 C19H25NO5 [M + H]+ C19H26NO5+ WMQITLXGPVYCCS InChI=1S/C19H25NO5/c1-22-10-11-23-13-16-6-8-20(9-7-16)19(21)5-3-15-2-4-17-18(12-15)25-14-24-17/h2-5,12,16H,6-11,13-14H2,1H3 (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyethoxymethyl)piperidin-1-yl]prop-2-en-1-one COCCOCC1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.423 49735199 PUBCHEM:(49735199) 2 348.181 444 7.393 731126227699462810 731117709596438430 3986 +1 1 0.246 0.246 -94.499 1.000 1.000 65.367 C11H8O4 [M + H]+ C11H9O4+ ILFXSWVYDSZVBC InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 6-methoxy-4-oxo-4H-chromene-3-carbaldehyde COC1=CC2=C(C=C1)OC=C(C2=O)C=O 1.200 688879 COCONUT:(CNP0193117);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0148595);PUBCHEM:(688879);DSSTox:(DTXSID30350989);PUBMED:(null) 137509208130 205.050 444 7.395 731126236926931760 731117709634187170 3987 +1 1 0.081 0.081 -692.250 1.000 0.875 93.689 C29H33N3O9 [M + Na]+ C29H33N3NaO9+ WPNVHIHNUHYZKE InChI=1S/C29H33N3O9/c30-28(31)32-17-8-11-39-29(9-4-1-5-10-29)26-23(37)22(36)24(38)27(41-26)40-25-15(17)12-16-18(21(25)35)20(34)14-7-3-2-6-13(14)19(16)33/h2-3,6-7,12,17,22-24,26-27,35-38H,1,4-5,8-11H2,(H4,30,31,32) N''-{4',23',24',25'-tetrahydroxy-6',13'-dioxo-2',20',26'-trioxaspiro[cyclohexane-1,21'-pentacyclo[20.3.1.0³,¹⁶.0⁵,¹⁴.0⁷,¹²]hexacosane]-3'(16'),4',7',9',11',14'-hexaen-17'-yl}guanidine C1CCC2(CC1)C3C(C(C(C(O3)OC4=C(C5=C(C=C4C(CCO2)N=C(N)N)C(=O)C6=CC=CC=C6C5=O)O)O)O)O 1.100 162861269;162861270 COCONUT:(CNP0124312);SUPERNATURAL:(SN0416549);PUBCHEM:(162861269 162861270) 3145730 590.209 444 7.400 731126242257892235 731117709671935910 3988 +1 1 0.842 0.842 -105.948 1.000 0.990 120.673 C12H14O11 [M + H]+ C12H15O11+ LAVKIMUOAHNVCK InChI=1S/C12H14O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3,5-6,9,12-16,19H,1-2H2 6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2,3,4-trione C(C1C(C(C(C(O1)OC2=C(OC(=O)C(=O)C2=O)CO)O)O)O)O -3.100 11987803 PUBCHEMANNOTATIONBIO;PUBCHEM:(11987803) 16777218 335.062 444 7.401 731126237816124236 731117709709684650 3989 +1 1 0.047 0.047 -532.372 0.670 0.495 132.222 C22H30F3N5O8 [M + H]+ C22H31F3N5O8+ KOLDLUFBEMUZIM InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36) N-({4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-glutamic acid C1=CC(=CC=C1C(CCCC2C(NC(NC2=O)N)N)C(C(F)(F)F)(O)O)C(=O)NC(CCC(=O)O)C(=O)O -5.700 17754055;4476318;5288669;21158827;131704252;46936711 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00072847);PUBCHEM:(17754055 4476318 5288669 21158827 131704252 46936711) 17039362 550.214 444 7.401 731126392011323623 731117709751627694 3990 +1 2 0.077 0.178 -232.903 0.034 0.087 62.935 C25H30O14 [M + H]+ C25H31O14+ BSVGPPPZJUYLEA InChI=1S/C25H30O14/c1-35-23(34)16-11-37-24(39-25-22(33)21(32)20(31)17(10-26)38-25)15(14(16)8-18(28)29)9-19(30)36-7-6-12-2-4-13(27)5-3-12/h2-5,9,11,14,17,20-22,24-27,31-33H,6-8,10H2,1H3,(H,28,29) Isoligusrosidicacid COC(=O)C1=COC(C(=CC(=O)OCCC2=CC=C(C=C2)O)C1CC(=O)O)OC3C(C(C(C(O3)CO)O)O)O -1.100 56931829 TeroMol:(TKC020729);PUBCHEM:(56931829) 8388610 555.169 444 7.401 731126467492019626 731117709789376434 3991 +1 1 0.107 0.107 -360.193 1.000 1.000 57.164 C30H36N2O11 [M + H]+ C30H37N2O11+ BMJDSGVNLQGRQN InChI=1S/C30H36N2O11/c1-7-21-8-10-22(11-9-21)14-23-12-13-25(31-16(2)33)32-29(23)43-30-28(41-20(6)37)27(40-19(5)36)26(39-18(4)35)24(42-30)15-38-17(3)34/h8-13,24,26-28,30H,7,14-15H2,1-6H3,(H,31,32,33) 6-(n-Acetylamino)-2-(2,3,4,6-tetra-o-acetyl-beta-d-gluco-pyranosyloxy)-3-(4-ethylbenzyl)pyridine CCC1=CC=C(C=C1)CC2=C(N=C(C=C2)NC(=O)C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 3.000 69423446 PUBCHEM:(69423446) 2 601.240 444 7.402 731126399774980401 731117709827125174 3992 +1 1 0.057 0.057 -355.763 1.000 1.000 48.694 C30H28N4O4 [M + H]+ C30H29N4O4+ QSZGCTKUYOOTPS InChI=1S/C30H28N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14H,5-8H2,1-4H3,(H,35,36)(H,37,38) CC1=CC2=CC3=NC(=CC4=NC(=CC5=NC(=CC1=N2)C=C5C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O 1.400 5495539 COCONUT:(CNP0464261);NORMAN:(NS00063403);SUPERNATURAL:(SN0314393);PUBCHEM:(5495539) 3407874 509.219 444 7.404 731126194195362279 731117709864873914 3993 +1 1 0.201 0.201 -158.175 0.997 0.867 36.067 C13H15NO3 [M + H]+ C13H16NO3+ AJEFKIYJDLUJFA InChI=1S/C13H15NO3/c1-14(16-2)13(15)11-17-10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,10-11H2,1-2H3 N-Methoxy-N-methyl-2-[(3-phenylprop-2-yn-1-yl)oxy]acetamide CN(C(=O)COCC#CC1=CC=CC=C1)OC 1.500 71423536 PUBCHEM:(71423536);DSSTox:(DTXSID80842349) 137438953474 234.113 445 7.411 731126232694878970 731117709902622654 3994 +1 1 0.100 0.100 -398.155 1.000 1.000 48.476 C17H21NO6 [M + H]+ C17H22NO6+ FDUDHTXZERVRTN InChI=1S/C17H21NO6/c1-2-14(19)23-12-9-21-16-13(10-22-15(12)16)24-17(20)18-8-11-6-4-3-5-7-11/h3-7,12-13,15-16H,2,8-10H2,1H3,(H,18,20) Isosorbide-2-benzylcarbamate-5-propionate CCC(=O)OC1COC2C1OCC2OC(=O)NCC3=CC=CC=C3 1.300 25129847 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(25129847);PUBMED:(null) 16777282 336.145 445 7.412 731126195747254781 731117709944565698 3995 +1 1 0.128 0.128 -379.946 1.000 0.992 33.554 C17H21NO6 [M + Na]+ C17H21NNaO6+ XTOVXHRHPYXTRL InChI=1S/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21) 5-Allyl-2-acetoxy-N-(2-acetoxyethyl)-3-methoxybenzamide CC(=O)OCCNC(=O)C1=C(C(=CC(=C1)CC=C)OC)OC(=O)C 1.900 213594 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(213594);DSSTox:(DTXSID80181285) 137506062338 358.127 445 7.412 731126210389570125 731117709978120134 3996 +1 1 0.126 0.126 -136.832 1.000 0.988 54.946 C15H14N2O2 [M + H]+ C15H15N2O2+ DFWCPNGXCXLZTK InChI=1S/C15H14N2O2/c1-2-14(12-7-4-3-5-8-12)17-19-15(18)13-9-6-10-16-11-13/h3-11H,2H2,1H3 1-Phenyl-1-propanone O-(3-pyridylcarbonyl)oxime CCC(=NOC(=O)C1=CN=CC=C1)C2=CC=CC=C2 3.000 10106353 PUBCHEM:(10106353) 2 255.113 445 7.413 731126234108359440 731117710020063178 3997 +1 1 0.497 0.497 -104.414 1.000 0.998 54.488 C13H17NO2 [M + H]+ C13H18NO2+ DWQTYDILPPEJTH InChI=1S/C13H17NO2/c1-11-5-4-6-12(9-11)16-10-13(15)14-7-2-3-8-14/h4-6,9H,2-3,7-8,10H2,1H3 2-(3-Methylphenoxy)-1-(pyrrolidin-1-yl)ethanone CC1=CC(=CC=C1)OCC(=O)N2CCCC2 2.463 966778 PUBCHEM:(966778);PUBMED:(null) 66 220.134 445 7.422 731126236058710822 731117710057811918 3998 +1 1 0.181 0.216 -163.554 1.000 1.000 136.835 C20H20O4 [M + H]+ C20H21O4+ FMRNCDXSOOJISX InChI=1S/C20H20O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-11,21H,1-4H3 2-methoxy-4-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]phenol CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC(=C(C=C3)O)OC 4.900 10314175;71437692 COCONUT:(CNP0172594);SUPERNATURAL:(SN0089819);PUBCHEM:(10314175 71437692);LOTUS:(Q104997997 Q104997998);PUBMED:(null) 271581250 325.144 445 7.423 731126251409863679 731117710099754962 3999 +1 1 0.329 0.329 -145.147 1.000 1.000 176.589 C21H22O5 [M + H]+ C21H23O5+ BUWQOPHMYRXMLL InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one COC1=C(C=C(C=C1)C=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC 4.000 2272969;2272970;463904;1381237 COCONUT:(CNP0192909);NORMAN:(NS00009670);SUPERNATURAL:(SN0036098);PUBCHEM:(2272969 2272970 463904 1381237);DSSTox:(DTXSID00332757);PUBMED:(null) 137442361410 355.154 445 7.423 731126224964776580 731117710137503702 4000 +1 1 0.043 0.043 -177.612 1.000 1.000 99.585 C23H32O12 [M + H]+ C23H33O12+ GKMJBKTWUROSQB InChI=1S/C23H32O12/c1-2-3-4-5-6-8-23(9-7-10-31-23)35-22-20(18(29)16(27)14(12-25)33-22)34-21-19(30)17(28)15(26)13(11-24)32-21/h2-3,13-22,24-30H,7,9-12H2,1H3 Panaxfurayne A CC=CC#CC#CC1(CCCO1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O -1.700 163185168;162969237;162969238;162969239;162969240 COCONUT:(CNP0240781);SUPERNATURAL:(SN0108135);PUBCHEM:(163185168 162969237 162969238 162969239 162969240);LOTUS:(Q105010153 Q105010151) 271581186 501.197 446 7.432 731126222985065081 731117710175252442 4001 +1 1 0.683 0.683 -126.306 1.000 1.000 69.874 C16H17NO4 [M + H]+ C16H18NO4+ BVFLEPVRTQXJQL InChI=1S/C16H17NO4/c18-16(17-7-9-19-10-8-17)4-2-1-3-13-5-6-14-15(11-13)21-12-20-14/h1-6,11H,7-10,12H2 5-(1,3-Benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one C1COCCN1C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 1.879 6445256;213320 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445256 213320);PUBMED:(null) 67108930 288.124 446 7.433 731126230035690189 731117710213001182 4002 +1 1 0.017 0.017 -722.031 0.998 0.497 157.230 C24H31N5O8 [M + H]+ C24H32N5O8+ JHPZWXVBIKIHFY InChI=1S/C24H31N5O8/c1-27-8-2-3-16(27)22(33)26-15-10-18(24(36)37)29(12-15)20(31)7-6-19(30)28-11-14(9-17(28)23(34)35)25-21(32)13-4-5-13/h2-3,8,13-15,17-18H,4-7,9-12H2,1H3,(H,25,32)(H,26,33)(H,34,35)(H,36,37) 1-[4-[2-Carboxy-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid CN1C=CC=C1C(=O)NC2CC(N(C2)C(=O)CCC(=O)N3CC(CC3C(=O)O)NC(=O)C4CC4)C(=O)O -1.400 3800416;11882148;11882149 SUPERNATURAL:(SN0165746);PUBCHEM:(3800416 11882148 11882149) 1048578 518.224 446 7.433 731126268468098149 731117710254944226 4003 +1 1 0.296 0.296 -184.629 1.000 0.998 46.380 C23H32O12 [M + Na]+ C23H32NaO12+ XIABRKKYHAENBY InChI=1S/C23H32O12/c1-13(24)30-12-17-19(31-14(2)25)20(32-15(3)26)21(33-16(4)27)22(34-17)29-11-9-8-10-18(28)35-23(5,6)7/h8-11,17,19-22H,12H2,1-7H3 tert-butyl (2E,4E)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypenta-2,4-dienoate CC(=O)OCC1C(C(C(C(O1)OC=CC=CC(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C 1.282 10673003 PUBCHEM:(10673003) 2 523.179 446 7.435 731126288147772716 731117710292692966 4004 +1 1 0.164 0.164 -157.417 1.000 1.000 175.410 C12H12O4 [M + H]+ C12H13O4+ KVRKWGMQOATVAE InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3 7,8-dimethoxy-4-methyl-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2OC)OC 1.800 390797 COCONUT:(CNP0345179);PUBCHEM:(390797);PUBMED:(null) 2097218 221.081 446 7.440 731126294560863634 731117710334636010 4005 +1 1 0.254 0.254 -237.170 0.999 0.999 46.155 C29H31NO6 [M + H]+ C29H32NO6+ XNUJHMNNQFNNNH InChI=1S/C29H31NO6/c1-5-35-25-13-9-20(15-22(25)17-27(31)32)29(19-7-11-24(12-8-19)30(3)4)21-10-14-26(36-6-2)23(16-21)18-28(33)34/h7-16H,5-6,17-18H2,1-4H3,(H-,31,32,33,34)/p+1 N-[4-[(3-Carboxylatomethyl-4-ethoxyphenyl)(3-carboxymethyl-4-ethoxyphenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methylmethanaminium CCOC1=C(C=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC(=C(C=C3)OCC)CC(=O)O)CC(=O)O 4.300 3022296 NORMAN:(NS00091250);PUBCHEM:(3022296) 262146 490.223 446 7.440 731126249514038234 731117710372384750 4006 +1 1 0.975 0.975 -24.751 1.000 1.000 92.022 C16H21NO4 [M + H]+ C16H22NO4+ TYFKYDTUEMTUNY InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3 1-(pyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2 2.200 808227;2288517;121169 COCONUT:(CNP0261213);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0363288);PUBCHEM:(808227 2288517 121169);LOTUS:(Q105267283 Q105267284 Q105267285);PUBMED:(null) 338690114 292.155 446 7.441 731126308343346805 731117710410133490 4007 +1 1 0.347 0.347 -160.705 1.000 1.000 61.480 C17H21NO4 [M + H]+ C17H22NO4+ IXSAICSXSLTVEV InChI=1S/C17H21NO4/c1-20-11-14-3-2-8-18(10-14)17(19)7-5-13-4-6-15-16(9-13)22-12-21-15/h4-7,9,14H,2-3,8,10-12H2,1H3 (E)-3-(benzo[d][1,3]dioxol-5-yl)-1-(3-(methoxymethyl)piperidin-1-yl)prop-2-en-1-one COCC1CCCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.200 90504966 PUBCHEM:(90504966) 2 304.155 447 7.443 731126246854849476 731117710447882230 4008 +1 1 0.538 0.538 -112.522 1.000 0.997 40.837 C16H15NO3 [M + H]+ C16H16NO3+ XFPYCMXNXPPZRV InChI=1S/C16H15NO3/c1-2-20-16(19)13-8-10-14(11-9-13)17-15(18)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,17,18) Ethyl 4-benzamidobenzoate CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2 3.233 12914 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(12914);DSSTox:(DTXSID10223788);PUBMED:(null) 137506062402 270.113 447 7.443 731126250453562341 731117710489825274 4009 +1 1 0.187 0.301 -211.843 0.893 0.895 40.822 C18H19NO5 [M + Na]+ C18H19NNaO5+ MHHDPGHZHFJLBZ InChI=1S/C18H19NO5/c20-11-16(17(21)23-12-14-7-3-1-4-8-14)19-18(22)24-13-15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,19,22) benzyl 2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanoate C1=CC=C(C=C1)COC(=O)C(CO)NC(=O)OCC2=CC=CC=C2 2.200 6992970;7019800;562178 COCONUT:(CNP0118133);SUPERNATURAL:(SN0225633);PUBCHEM:(6992970 7019800 562178);DSSTox:(DTXSID40426341 DTXSID50340160 DTXSID60427173);PUBMED:(null) 137442099266 352.116 447 7.443 731126253968389131 731117710527574014 4010 +1 1 0.090 0.090 -359.560 1.000 0.999 161.210 C24H41NO10 [M + H]+ C24H42NO10+ IJASURGZDJYQGF InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29) Mycalamide A CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)O)(C)C)OC)OCO2)O)OC)C -0.100 118718436;101206463;9892314;23426005;134820178;134918171;101526808;102354995;10029076;10345974;10481318;46173852;44583760;11329571;122770;71459997;24994564 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0394094);METACYC:(CPD-21480);CHEBI:(80857);SUPERNATURAL:(SN0146968);KEGG:(C17008);MESH:(122770 10345974 44583760 46173852 101526808 134820178);PUBCHEM:(118718436 101206463 9892314 23426005 134820178 134918171 101526808 102354995 10029076 10345974 10481318 46173852 44583760 11329571 122770 71459997 24994564);DSSTox:(DTXSID501317970);LOTUS:(Q104396206 Q105113870 Q105113874);PUBMED:(null);KNAPSACK:(IJASURGZDJYQGF-UHFFFAOYSA-N) 137727314294 504.281 447 7.443 731126259706197048 731117710565322754 4011 +1 1 0.159 0.159 -254.091 0.991 0.944 40.286 C17H19NO4 [M - H2O + H]+ C17H18NO3+ HVPCPKGXUAQMIB InChI=1S/C17H19NO4/c1-20-14-6-3-5-13(11-14)17(19)18-9-10-22-16-8-4-7-15(12-16)21-2/h3-8,11-12H,9-10H2,1-2H3,(H,18,19) 3-methoxy-N-[2-(3-methoxyphenoxy)ethyl]benzamide COC1=CC(=CC=C1)OCCNC(=O)C2=CC(=CC=C2)OC 2.800 2195599 CHEBI:(113060);PUBCHEM:(2195599);PUBMED:(null) 98 284.129 447 7.451 731126251065930736 731117710603071494 4012 +1 1 0.189 0.189 -201.059 1.000 0.702 106.310 C20H29NO11 [M + H]+ C20H30NO11+ PQTQIHNFBWTMFW InChI=1S/C20H29NO11/c1-9(24)21-13-18(32-20-17(28)16(27)14(25)11(7-22)31-20)15(26)12(8-23)30-19(13)29-10-5-3-2-4-6-10/h2-6,11-20,22-23,25-28H,7-8H2,1H3,(H,21,24) Padgg CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)CO)O)OC3C(C(C(C(O3)CO)O)O)O -1.800 14076982;189808;68980295 MESH:(189808);PUBCHEM:(14076982 189808 68980295);DSSTox:(DTXSID70995691);PUBMED:(null) 137438953542 460.182 447 7.451 731126275002823840 731117710640820234 4013 +1 1 0.113 0.113 -215.218 0.689 0.694 5.794 C17H19NO4 [M + Na]+ C17H19NNaO4+ HJUFTIJOISQSKQ InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2 3.506 76974454;139025620;51605;138396172 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0252212);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(51605);SUPERNATURAL:(SN0127591);HSDB:(72490-01-8);MESH:(51605);PUBCHEM:(76974454 139025620 51605 138396172);GNPS:(CCMSLIB00001058275 CCMSLIB00001058483 CCMSLIB00001058974);COCONUT:(CNP0059353);NORMAN:(NS00000439);CHEBI:(5009);KEGG:(C11078);DSSTox:(DTXSID40892840 DTXSID7032393);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137564001134 324.121 447 7.451 731126237166007099 731117710678568974 4014 +1 1 0.078 0.078 -179.632 1.000 0.965 21.051 C20H22O5 [M + Na]+ C20H22NaO5+ LYGZOGDWCOYSGJ InChI=1S/C20H22O5/c1-19(2,23)17(21)13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)18(22)20(3,4)24/h5-12,23-24H,1-4H3 1-Propanone, 1,1'-(oxydi-4,1-phenylene)bis(2-hydroxy-2-methyl- CC(C)(C(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C(C)(C)O)O 2.700 20262752 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(20262752);DSSTox:(DTXSID30893725) 137506062338 365.136 448 7.462 731126276873483435 731117710716317714 4015 +1 2 0.008 0.008 -269.751 0.446 0.000 159.131 C22H24NO2 [M + Na]+ C22H24NNaO2+ FHQADVMGAVYPEY InChI=1S/C22H24NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16-17H,1-4H3 CC(C)[C]=CC(C)(C)C(=NOC(=O)C1=CC=CC=C1)C2=CC=CC=C2 6.300 101003643 PUBCHEM:(101003643) 2 357.170 448 7.462 731126308251072109 731117710754066454 4016 +1 1 0.348 0.348 -200.077 1.000 0.994 61.586 C16H21NO3 [M + H]+ C16H22NO3+ CSGDXLXTJVRNEA InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18) 4,5-Dihydropiperlonguminine CC(C)CNC(=O)C=CCCC1=CC2=C(C=C1)OCO2 3.519 12682184;71345969 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0193578);HMDB:(HMDB0041488);CHEBI:(173965);SUPERNATURAL:(SN0054208);MESH:(12682184);FooDB:(FDB021456);PUBCHEM:(12682184 71345969);DSSTox:(DTXSID101310427);LOTUS:(Q76422874 Q104969239);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737326 276.160 448 7.463 731126237715460934 731117710921838630 4020 +1 1 0.366 0.557 -233.677 1.000 0.999 57.226 C14H17NO2 [M + H]+ C14H18NO2+ JYEDISZKFNNREA InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3 3-(4-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=CC=C(C=C1)C=CC(=O)N2CCCC2 2.539 773629;773630 COCONUT:(CNP0169357);SUPERNATURAL:(SN0178486);PUBCHEM:(773629 773630);LOTUS:(Q105136948 Q105136947 Q105136946);GNPS:(CCMSLIB00000853011);PUBMED:(null) 271585346 232.134 448 7.463 731126251317588987 731117710879895586 4019 +1 1 0.880 0.880 -115.573 1.000 0.929 57.725 C19H21NO4 [M + H]+ C19H22NO4+ OKMGPBABYTWQIW InChI=1S/C19H21NO4/c1-23-17-9-5-15(13-18(17)24-2)6-10-19(22)20-12-11-14-3-7-16(21)8-4-14/h3-10,13,21H,11-12H2,1-2H3,(H,20,22) 3-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)OC 3.284 137319023;84366397 COCONUT:(CNP0120429);SUPERNATURAL:(SN0267962);PUBCHEM:(137319023 84366397) 3145730 328.155 448 7.468 731126239598703458 731117711039279154 4023 +1 1 0.363 0.363 -191.841 1.000 0.998 51.669 C17H21NO7 [M + H]+ C17H22NO7+ PNXGNNQFFQKFQB InChI=1S/C17H21NO7/c1-21-12-6-11(7-13(22-2)16(12)25-5)17(10-18,8-14(19)23-3)9-15(20)24-4/h6-7H,8-9H2,1-5H3 Dimethyl 3-cyano-3-(3,4,5-trimethoxyphenyl)pentanedioate COC1=CC(=CC(=C1OC)OC)C(CC(=O)OC)(CC(=O)OC)C#N 1.000 140043865 PUBCHEM:(140043865) 2 352.139 448 7.471 731126312210495158 731117711081222198 4024 +1 1 0.135 0.135 -299.069 0.994 0.903 23.783 C16H21NO3 [M + Na]+ C16H21NNaO3+ RDNRIBOBEOTFJG InChI=1S/C16H21NO3/c1-19-14-8-6-13(12-15(14)20-2)7-9-16(18)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3 3-(3,4-dimethoxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2)OC 2.600 5172570;2327270 COCONUT:(CNP0189501);SUPERNATURAL:(SN0322426);PUBCHEM:(5172570 2327270);PUBMED:(null) 3145794 298.142 448 7.472 731126471535328735 731117711118970938 4025 +1 1 0.618 0.618 -163.432 1.000 0.999 59.544 C15H15NO4 [M + H]+ C15H16NO4+ CSGGOWYKRXYKPU InChI=1S/C15H15NO4/c1-19-14-9-11(4-6-13(14)17)5-7-15(18)16-10-12-3-2-8-20-12/h2-9,17H,10H2,1H3,(H,16,18) (E)-N-(furan-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide COC1=C(C=CC(=C1)C=CC(=O)NCC2=CC=CO2)O 2.019 11161630 PUBCHEM:(11161630) 2 274.108 448 7.474 731126240408204141 731117711160913982 4026 +1 1 0.514 0.514 -128.183 1.000 0.998 104.162 C20H22O5 [M + H]+ C20H23O5+ JPDORDSJPIKURD InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3 Odoratisol D CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C 3.900 53360432;58271395;102260957;102260958;102260959;10088741;25128543;10450045;13844298;13844299;13844300;13844301;11078392;11256357;11537446;11573701;122389430;158982296 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0150015);HMDB:(HMDB0030859);CHEBI:(175347);SUPERNATURAL:(SN0171481);MESH:(11078392 11573701 13844298 13844299 53360432);FooDB:(FDB018400);PUBCHEM:(53360432 58271395 102260957 102260958 102260959 10088741 25128543 10450045 13844298 13844299 13844300 13844301 11078392 11256357 11537446 11573701 122389430 158982296);DSSTox:(DTXSID001120689 DTXSID801316321);LOTUS:(Q105132675 Q104399456 Q105132673 Q105132674 Q104399509 Q105132672 Q105132669 Q105132676 Q105132670);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JPDORDSJPIKURD-UHFFFAOYSA-N) 138297737342 343.155 448 7.474 731126474538450434 731117711198662722 4027 +1 1 0.845 0.845 -103.487 1.000 1.000 87.324 C15H17NO3 [M + H]+ C15H18NO3+ XVYFGSHCNPISJK InChI=1S/C15H17NO3/c1-4-5-10-16-15(17)9-7-12-6-8-13(18-2)14(11-12)19-3/h1,6-9,11H,5,10H2,2-3H3,(H,16,17) (E)-N-(but-3-yn-1-yl)-3-(3,4-dimethoxyphenyl)acrylamide COC1=C(C=C(C=C1)C=CC(=O)NCCC#C)OC 2.495 90537886 PUBCHEM:(90537886) 2 260.128 448 7.475 731126241158984568 731117711240605766 4028 +1 1 -Infinity -Infinity -244.490 0.993 0.788 56.788 C10H18N3O5 [M + H]+ C10H19N3O5+ GCTWCNWKTBPSCQ InChI=1S/C10H18N3O5/c1-9(2)7(5-18-13(16)17)8(11-6-14)10(3,4)12(9)15/h6-8H,5H2,1-4H3,(H,11,14) CC1(C(C(C(N1[O])(C)C)NC=O)CO[N+](=O)[O-])C 0.700 140605284 PUBCHEM:(140605284) 2 261.132 449 7.475 731126245210682297 731117711278354506 4029 +1 1 0.126 0.126 -236.594 1.000 0.916 38.847 C15H17NO3 [M + Na]+ C15H17NNaO3+ CZQKPPFDMMHBHV InChI=1S/C15H17NO3/c1-2-3-10-19-14(18)16-12-7-5-4-6-11(12)13(17)15(16)8-9-15/h4-7H,2-3,8-10H2,1H3 Spiro(cyclopropane-1,2'(2H)-indole)-1'(3'H)-carboxylic acid, 3'-oxo-, butyl ester CCCCOC(=O)N1C2=CC=CC=C2C(=O)C13CC3 2.900 3061598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3061598);DSSTox:(DTXSID50229704) 137506062338 282.111 449 7.476 731126244266963886 731117711316103246 4030 +1 1 0.103 0.103 -276.017 1.000 1.000 35.504 C24H24N2O6 [M + H]+ C24H25N2O6+ IFBXZGNMQKYVQK InChI=1S/C24H24N2O6/c1-3-31-23(29)15-13-21(27)25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)26-22(28)14-16-24(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,28) ethyl 3-{[2'-(4-ethoxy-4-oxobut-2-enamido)-[1,1'-biphenyl]-2-yl]carbamoyl}prop-2-enoate CCOC(=O)C=CC(=O)NC1=CC=CC=C1C2=CC=CC=C2NC(=O)C=CC(=O)OCC 2.800 5730500;2899452 COCONUT:(CNP0009921);SUPERNATURAL:(SN0143948);PUBCHEM:(5730500 2899452);PUBMED:(null) 3145794 437.172 449 7.476 731126249035887567 731117711358046290 4031 +1 1 0.067 0.067 -369.464 1.000 1.000 59.495 C20H26N2O5 [M + H]+ C20H27N2O5+ IQQRIWPPTLHHIL InChI=1S/C20H26N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-7,16-18,23H,8-14H2,(H,21,24) N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide C1COCCN1C(=O)CC2C=CC(C(O2)CO)NC(=O)CC3=CC=CC=C3 0.300 54639812;54639813;54639814;54639815;54639816;54639817;54639818;54639819 CHEBI:(122215 122409 124807 124315 124331 123925 122329 124471);PUBCHEM:(54639812 54639813 54639814 54639815 54639816 54639817 54639818 54639819) 34 375.192 449 7.477 731126476614630963 731117711395795030 4032 +1 1 0.520 0.591 -97.056 1.000 0.886 148.094 C21H24O6 [M + H]+ C21H25O6+ BQRGYTVSAXRQKZ InChI=1S/C21H24O6/c1-23-17-6-4-14(9-19(17)24-2)21-16(10-22)15(11-25-21)7-13-3-5-18-20(8-13)27-12-26-18/h3-6,8-9,15-16,21-22H,7,10-12H2,1-2H3 {4-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl}methanol COC1=C(C=C(C=C1)C2C(C(CO2)CC3=CC4=C(C=C3)OCO4)CO)OC 2.900 102317094;11337739;72806985;44249451 COCONUT:(CNP0156534);SUPERNATURAL:(SN0032838);PUBCHEM:(102317094 11337739 72806985 44249451) 3145730 373.165 449 7.478 731126265607582810 731117711441932378 4033 +1 1 0.070 0.070 -280.750 1.000 1.000 45.771 C15H17NO4 [M + H]+ C15H18NO4+ HFBYGZWWAMZBID InChI=1S/C15H17NO4/c1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,18) 1-((Benzyloxy)carbonyl)-4-ethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid CCC1=C(CN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O 1.400 129031087 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(129031087);DSSTox:(DTXSID001137343) 137506062338 276.124 449 7.482 731126279452980426 731117711483875422 4034 +1 2 0.070 0.070 -289.663 0.207 0.936 54.891 C14H13N7O3 [M + H]+ C14H14N7O3+ NITMZPMAPMKZGE InChI=1S/C14H13N7O3/c15-11-9(6-1-3-7(4-2-6)24-5-8(22)23)18-10-12(16)20-14(17)21-13(10)19-11/h1-4H,5H2,(H,22,23)(H6,15,16,17,19,20,21) Acetic acid, (4-(2,4,7-triaminopteridin-6-yl)phenoxy)- C1=CC(=CC=C1C2=NC3=C(N=C(N=C3N=C2N)N)N)OCC(=O)O 0.162 175832 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(175832);DSSTox:(DTXSID30244036) 137506062338 328.116 449 7.485 731126346649925556 731117711521624162 4035 +1 2 0.205 0.205 -173.884 0.038 0.012 26.568 C15H15NO4 [M + Na]+ C15H15NNaO4+ RVVATBOPKMFWDB InChI=1S/C15H15NO4/c1-18-12-5-3-11(4-6-12)16-15(17)20-14-9-7-13(19-2)8-10-14/h3-10H,1-2H3,(H,16,17) 4-methoxyphenyl N-(4-methoxyphenyl)carbamate COC1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)OC 3.257 295171 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(295171);DSSTox:(DTXSID60304137) 137506062338 296.090 449 7.486 731126255893574703 731117711559372902 4036 +1 1 0.485 0.551 -65.979 1.000 1.000 240.453 C15H16O3 [M + H]+ C15H17O3+ ZCQUVYYTTJUIOH InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6,9-10,13-14H,1-3H3 3,6,9-trimethyl-2H,3H,3aH,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione CC1C2C=CC(=C3C(C2OC1=O)C(=CC3=O)C)C 1.600 163195633;162989569;162989570 COCONUT:(CNP0262498);SUPERNATURAL:(SN0466818);PUBCHEM:(163195633 162989569 162989570);LOTUS:(Q105371371 Q105371370) 271581186 245.117 449 7.489 731126255570613282 731117711601315946 4037 +1 1 0.076 0.076 -350.917 0.955 0.301 23.292 C15H17NO4 [M + Na]+ C15H17NNaO4+ OCBLUPJLUUEJLO InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3 2-[(R)-alpha-Cyanobenzyl]malonic acid diethyl ester CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC 2.300 658508;1811953;1811954 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(658508 1811953 1811954);DSSTox:(DTXSID20349726);PUBMED:(null) 137506062402 298.106 450 7.495 731126268749116533 731117711676813422 4038 +1 1 0.186 0.186 -326.945 1.000 1.000 109.978 C24H27NO6 [M + H]+ C24H28NO6+ SRGZVNHJIKAJBP InChI=1S/C24H27NO6/c1-15-6-8-16(9-7-15)22(26)20-21(17-10-11-18(30-3)19(14-17)31-4)25(12-5-13-29-2)24(28)23(20)27/h6-11,14,21,26H,5,12-13H2,1-4H3 5-(3,4-dimethoxyphenyl)-4-[hydroxy(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione CC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CCCOC)C3=CC(=C(C=C3)OC)OC)O 3.500 126477676;7011626;7011643;5767771;3146730;98367409;98367410 COCONUT:(CNP0322473);SUPERNATURAL:(SN0353227);PUBCHEM:(126477676 7011626 7011643 5767771 3146730 98367409 98367410) 3145730 426.192 450 7.503 731126442758208489 731117711714562162 4040 +1 1 0.012 0.012 -706.995 0.931 0.902 32.913 C16H21ClN2O4 [M + H]+ C16H22ClN2O4+ FEXXRAWQZBGSSL InChI=1S/C16H21ClN2O4/c17-13-3-1-12(2-4-13)15(21)11-14(16(22)23)19-7-5-18(6-8-19)9-10-20/h1-4,14,20H,5-11H2,(H,22,23) alpha-(2-(4-Chlorophenyl)-2-oxoethyl)-4-(2-hydroxyethyl)-1-piperazineacetic acid C1CN(CCN1CCO)C(CC(=O)C2=CC=C(C=C2)Cl)C(=O)O -1.300 3062283 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3062283);DSSTox:(DTXSID401001314) 137506062338 341.126 450 7.503 731126274914743445 731117711752310902 4041 +1 1 0.111 0.111 -501.537 0.977 0.975 44.919 C35H49NO14 [M + H]+ C35H50NO14+ GBGKTTJTBOSFMU InChI=1S/C35H49NO14/c1-7-18(2)15-20(4)24(38)17-25(39)48-28-27(40)33(49-29(30(41)42)34(47,31(43)44)35(28,50-33)32(45)46)14-13-19(3)26(36-22(6)37)21(5)16-23-11-9-8-10-12-23/h8-12,18,20-21,24,26-29,38,40,47H,3,7,13-17H2,1-2,4-6H3,(H,36,37)(H,41,42)(H,43,44)(H,45,46) Squalestatin U CCC(C)CC(C)C(CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)NC(=O)C)O)O 3.200 163064871;139585633 COCONUT:(CNP0355800);SUPERNATURAL:(SN0101050);PUBCHEM:(163064871 139585633);LOTUS:(Q104167010) 271581186 708.323 450 7.506 731126433895644017 731117711794253946 4042 +1 1 0.127 0.127 -383.874 0.990 0.073 33.128 C16H19NO6 [M + Na]+ C16H19NNaO6+ XUPSCTMGCXAJGL InChI=1S/C16H19NO6/c1-11(18)23-16-13(20-2)9-12(10-14(16)21-3)5-6-15(19)17-7-4-8-22-17/h5-6,9-10H,4,7-8H2,1-3H3 2-[3-[4-(Acetoxy)-3,5-dimethoxyphenyl]-1-oxo-2-propenyl]isoxazolidine CC(=O)OC1=C(C=C(C=C1OC)C=CC(=O)N2CCCO2)OC 1.700 6434069;34801 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434069 34801) 67108866 344.111 450 7.507 731126288969856323 731117711832002686 4043 +1 1 0.964 0.988 -4.655 1.000 1.000 68.782 C15H12O5 [M + H]+ C15H13O5+ FTVWIRXFELQLPI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 Naringenin C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O 2.400 76973414;76973919;25244584;667495;932;439246 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002670 HMDB0242579);MiMeDB:(MMDBc0000416);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(667495 439246 932);LIPIDMAPS:(LMPK12140001);SUPERNATURAL:(SN0095407);MESH:(932 439246 667495);FooDB:(FDB000678 FDB016687);PUBCHEM:(76973414 76973919 25244584 667495 932 439246);GNPS:(CCMSLIB00003135897 CCMSLIB00000077216 CCMSLIB00003136767);COCONUT:(CNP0218028);NORMAN:(NS00003069 NS00068233);METACYC:(Tocotrienols Naringenin NARINGENIN-CMPD CPD-14042);PLANTCYC:(NARINGENIN-CMPD);CHEBI:(50202 50201 17846 58292);KEGG:(C00509);DSSTox:(DTXSID1022392 DTXSID50274239);LOTUS:(Q27121979 Q57826857 Q418374);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(FTVWIRXFELQLPI-UHFFFAOYSA-N) 141724883326 273.076 450 7.507 731126309295453844 731117711903305858 4044 +1 1 0.015 0.021 -521.450 0.910 0.315 28.391 C33H33N3O6 [M + H]+ C33H34N3O6+ ZGTFRFXBWYXDCW InChI=1S/C33H33N3O6/c37-31(36-35-28-18-10-11-19-30(28)40-22-25-12-4-1-5-13-25)21-20-29(32(38)41-23-26-14-6-2-7-15-26)34-33(39)42-24-27-16-8-3-9-17-27/h1-19,29,35H,20-24H2,(H,34,39)(H,36,37) 5-(benzyloxy)-4-{[(benzyloxy)(hydroxy)methylidene]amino}-N-[2-(benzyloxy)phenyl]-5-oxopentanehydrazonic acid C1=CC=C(C=C1)COC2=CC=CC=C2NNC(=O)CCC(C(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4 5.800 75309000;49863075 COCONUT:(CNP0079603);SUPERNATURAL:(SN0469934);PUBCHEM:(75309000 49863075);DSSTox:(DTXSID401108271);LOTUS:(Q115968398 Q105375428);PUBMED:(null) 137710534722 568.245 451 7.510 731126313418454733 731117711941054598 4046 +1 1 0.137 0.137 -305.146 0.679 0.685 43.904 C20H26N2O5 [M + Na]+ C20H26N2NaO5+ JPZXSFCEPFJDPT InChI=1S/C20H26N2O5/c1-25-11-8-21-16-4-2-3-5-18(16)27-15-12-17(20(21)24)22(13-15)19(23)14-6-9-26-10-7-14/h2-5,14-15,17H,6-13H2,1H3 9-(2-methoxyethyl)-12-(oxane-4-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.0³,⁸]tetradeca-3,5,7-trien-10-one COCCN1C2=CC=CC=C2OC3CC(C1=O)N(C3)C(=O)C4CCOCC4 0.900 75410389;163015109 COCONUT:(CNP0290761);SUPERNATURAL:(SN0172144);PUBCHEM:(75410389 163015109);PUBMED:(null) 3145794 397.174 451 7.511 731126261794960452 731117711982997642 4047 +1 1 0.118 0.118 -214.197 1.000 1.000 149.852 C18H25NO5 [M + H]+ C18H26NO5+ MLPBHVKNECBNMY InChI=1S/C18H25NO5/c1-21-8-9-22-12-14-4-6-19(7-5-14)18(20)11-15-2-3-16-17(10-15)24-13-23-16/h2-3,10,14H,4-9,11-13H2,1H3 2-(1,3-Benzodioxol-5-yl)-1-[4-(2-methoxyethoxymethyl)piperidin-1-yl]ethanone COCCOCC1CCN(CC1)C(=O)CC2=CC3=C(C=C2)OCO3 1.600 49735361 PUBCHEM:(49735361) 2 336.181 451 7.515 731126287409575182 731117712020746382 4048 +1 1 0.129 0.129 -300.650 1.000 1.000 86.308 C17H23NO5 [M + H]+ C17H24NO5+ FHJOVTQCMWAEMI InChI=1S/C17H23NO5/c1-12(11-18-7-9-23-10-8-18)15(19)13-5-6-14(20-2)17(22-4)16(13)21-3/h5-6H,1,7-11H2,2-4H3 2-Morpholinomethyl-2',3',4'-trimethoxyacrylophenone COC1=C(C(=C(C=C1)C(=O)C(=C)CN2CCOCC2)OC)OC 1.600 130466 MESH:(130466);PUBCHEM:(130466);DSSTox:(DTXSID30143499);PUBMED:(null) 137438953542 322.166 451 7.518 731126290748241251 731117712058495122 4049 +1 1 0.145 0.145 -253.726 1.000 1.000 22.483 C15H17NO5 [M + Na]+ C15H17NNaO5+ NEKIMNUEGJPOGQ InChI=1S/C15H17NO5/c1-11(17)21-13(15(20)16-10-9-14(18)19)8-7-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,16,20)(H,18,19) 3-(2'-Acetoxy-4-Phenylbut-3'-Enoylamino)Propionic Acid CC(=O)OC(C=CC1=CC=CC=C1)C(=O)NCCC(=O)O 1.300 162958470;76415897;56833478 COCONUT:(CNP0229451);SUPERNATURAL:(SN0243201);PUBCHEM:(162958470 76415897 56833478);LOTUS:(Q105178000 Q105177999) 271581186 314.100 451 7.521 731126264743556175 731117712096243862 4050 +1 1 0.256 0.289 -197.422 1.000 0.895 68.791 C16H19NO3 [M + Na]+ C16H19NNaO3+ WHAAPCGHVWVUEX InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) Piperlonguminine CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.122 5320621;24180653;88780278;276752;24763329;24763330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030187);BloodExposome:(5320621);SUPERNATURAL:(SN0410048);MESH:(5320621);FooDB:(FDB002005);PUBCHEM:(5320621 24180653 88780278 276752 24763329 24763330);GNPS:(CCMSLIB00000080181);COCONUT:(CNP0230795);CHEBI:(173942);DSSTox:(DTXSID401021742);LOTUS:(Q15425267 Q105305172 Q104200215 Q105305175);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHAAPCGHVWVUEX-UHFFFAOYSA-N) 138301935742 296.126 451 7.521 731126255050519575 731117712133992602 4051 +1 1 0.790 0.790 -97.438 1.000 0.995 56.115 C24H28O9 [M + H]+ C24H29O9+ FOHDLKIPCXMQAD InChI=1S/C24H28O9/c1-26-15-7-12(8-16(27-2)22(15)30-5)20-14-11-32-21(19(14)24(25)33-20)13-9-17(28-3)23(31-6)18(10-13)29-4/h7-10,14,19-21H,11H2,1-6H3 3,6-bis(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-one COC1=CC(=CC(=C1OC)OC)C2C3COC(C3C(=O)O2)C4=CC(=C(C(=C4)OC)OC)OC 2.600 162983446;162983447 COCONUT:(CNP0255847);SUPERNATURAL:(SN0091112);PUBCHEM:(162983446 162983447) 3145730 461.181 451 7.524 731126272695956618 731117712171741342 4052 +1 1 0.074 0.074 -254.140 1.000 1.000 110.684 C19H19NO5 [M + H]+ C19H20NO5+ XQFJOCLABBRARJ InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21) methyl 4-[3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoate COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)C(=O)OC)OC 3.271 681089;681090 COCONUT:(CNP0009471);SUPERNATURAL:(SN0437072);PUBCHEM:(681089 681090) 3145730 342.133 451 7.525 731126287975806233 731117712213684386 4053 +1 1 0.067 0.067 -552.247 1.000 1.000 43.834 C30H32N2O10 [M + Na]+ C30H32N2NaO10+ VHXCHPIQWWKYPI InChI=1S/C30H32N2O10/c1-8-11(2)30(39)42-10-16-17-14(22(33)12(3)27(40-6)25(17)36)9-15-20-18-19(23(34)13(4)28(41-7)26(18)37)24(35)21(31(20)5)29(38)32(15)16/h8,15-16,20-21,24,35H,9-10H2,1-7H3 {14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate CC=C(C)C(=O)OCC1C2=C(CC3N1C(=O)C4C(C5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)O)C(=O)C(=C(C2=O)OC)C 0.100 74028300;23247402;23426152;101588323;162885892;162885893;10144877 COCONUT:(CNP0152368);SUPERNATURAL:(SN0390778);PUBCHEM:(74028300 23247402 23426152 101588323 162885892 162885893 10144877);LOTUS:(Q105286669) 271581186 603.196 452 7.527 731126272599487615 731117712289181866 4055 +1 2 0.187 0.187 -149.039 0.107 0.036 60.293 C12H22N2O3 [M + Na]+ C12H22N2NaO3+ UEDQQASKXJFVOI InChI=1S/C12H22N2O3/c1-9(2)11(13-10(15)8-17-3)12(16)14-6-4-5-7-14/h9,11H,4-8H2,1-3H3,(H,13,15) 2-methoxy-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]acetamide CC(C)C(C(=O)N1CCCC1)NC(=O)COC 0.800 70986743 PUBCHEM:(70986743) 2 265.152 452 7.528 731126291377386863 731117712402428086 4058 +1 1 0.063 0.063 -286.887 0.562 0.825 43.893 C15H14N4O6S [M + H]+ C15H15N4O6S+ HGYCGLNGAFWPDB InChI=1S/C15H14N4O6S/c1-10(20)11-2-4-12(5-3-11)16-15(21)17-18-26(24,25)14-8-6-13(7-9-14)19(22)23/h2-9,18H,1H3,(H2,16,17,21) 1-(4-Acetylphenyl)-3-[(4-nitrophenyl)sulfonylamino]urea CC(=O)C1=CC=C(C=C1)NC(=O)NNS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-] 1.300 2207232 CHEBI:(105496);PUBCHEM:(2207232);PUBMED 98 379.072 452 7.528 731126297085834669 731117712364679346 4057 +1 1 0.497 0.497 -234.666 0.277 0.678 39.724 C29H34O14 [M + K]+ C29H34KO14+ JUCNAMYFMGNAPK InChI=1S/C29H34O14/c1-11-12(2)40-28(26(36)23(11)33)39-10-21-24(34)25(35)27(37)29(43-21)41-14-7-16(31)22-17(32)9-18(42-20(22)8-14)13-4-5-15(30)19(6-13)38-3/h4-9,11-12,21,23-31,33-37H,10H2,1-3H3 7-[(6-{[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one CC1C(OC(C(C1O)O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)O)O)O)C 0.600 163092487;163092488 COCONUT:(CNP0412273);SUPERNATURAL:(SN0175288);PUBCHEM:(163092487 163092488);LOTUS:(Q105135153) 271581186 645.157 452 7.528 731126397929486630 731117712477925562 4059 +1 1 0.060 0.060 -197.205 1.000 1.000 78.577 C14H17NO4 [M + H]+ C14H18NO4+ GEFXJJJQUSEHLV InChI=1S/C14H17NO4/c1-3-18-12(19-4-2)9-15-13(16)10-7-5-6-8-11(10)14(15)17/h5-8,12H,3-4,9H2,1-2H3 Phthalimidoacetaldehyde diethyl acetal CCOC(CN1C(=O)C2=CC=CC=C2C1=O)OCC 1.670 315286 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(315286);DSSTox:(DTXSID00311188) 137506062338 264.123 452 7.528 731126300382557688 731117712515674302 4061 +1 1 0.042 0.042 -278.664 1.000 1.000 11.526 C15H19NO3 [M + Na]+ C15H19NNaO3+ IQPPOXSMSDPZKU InChI=1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18) p-(3-Oxocyclohexyl)hydratropic acid oxime CC(C1=CC=C(C=C1)C2CCCC(=NO)C2)C(=O)O 2.600 6537325;5464206;124300189;124409607;92215575;92277866;68756 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00054699);HMDB:(HMDB0259932);BloodExposome:(68756 6537325);METACYC:(CPD-25065);CHEBI:(48521);MESH:(68756 5464206 6537325);PUBCHEM:(6537325 5464206 124300189 124409607 92215575 92277866 68756);DSSTox:(DTXSID40874686);PUBMED:(null) 137460189294 284.126 452 7.529 731126282690983136 731117712553423042 4062 +1 1 0.152 0.152 -231.037 0.870 0.883 69.104 C12H17NO7S [M + H]+ C12H18NO7S+ UGRBFUGFGQQMSW InChI=1S/C12H17NO7S/c1-18-8-6-9(19-2)12(10(7-8)20-3)21(16,17)13-5-4-11(14)15/h6-7,13H,4-5H2,1-3H3,(H,14,15) 3-[(2,4,6-Trimethoxyphenyl)sulfonylamino]propanoic acid COC1=CC(=C(C(=C1)OC)S(=O)(=O)NCCC(=O)O)OC 0.300 120488590 PUBCHEM:(120488590) 2 320.079 452 7.529 731126412722797070 731117712641503434 4064 +1 1 0.990 0.994 -54.583 1.000 1.000 64.011 C15H19NO3 [M + H]+ C15H20NO3+ HBQBATFBOALHQN InChI=1S/C15H19NO3/c1-18-13-7-5-12(11-14(13)19-2)6-8-15(17)16-9-3-4-10-16/h5-8,11H,3-4,9-10H2,1-2H3 1-[3-(3,4-Dimethoxyphenyl)propenoyl]pyrrolidine COC1=C(C=C(C=C1)C=CC(=O)N2CCCC2)OC 2.200 605826;1537537 MESH:(605826);PUBCHEM:(605826 1537537);PUBMED:(null) 70 262.144 452 7.529 731126288051303716 731117712683446478 4065 +1 2 0.056 0.056 -457.048 0.060 0.183 32.716 C28H28N6O5 [M + H]+ C28H29N6O5+ MGXSEZRKBSHLBS InChI=1S/C28H28N6O5/c1-20-6-8-21(9-7-20)32-16-14-31(15-17-32)19-33-25-5-3-2-4-24(25)27(28(33)36)30-29-26(35)18-39-23-12-10-22(11-13-23)34(37)38/h2-13,36H,14-19H2,1H3 Acetic acid, (4-nitrophenoxy)-, (1,2-dihydro-1-((4-(4-methylphenyl)-1-piperazinyl)methyl)-2-oxo-3H-indol-3-ylidene)hydrazide CC1=CC=C(C=C1)N2CCN(CC2)CN3C4=CC=CC=C4C(=C3O)N=NC(=O)COC5=CC=C(C=C5)[N+](=O)[O-] 5.500 135537770 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(135537770) 67108866 529.219 452 7.529 731126323598030596 731117712725389522 4066 +1 1 0.076 0.076 -517.701 1.000 0.999 43.921 C29H34N6O6 [M + Na]+ C29H34N6NaO6+ GGCQDCNGBGTZME InChI=1S/C29H34N6O6/c1-34-13-5-8-24(34)28(38)35-17-20(32-29(39)31-19-6-4-7-22(15-19)41-3)16-25(35)27(37)33-23(26(30)36)14-18-9-11-21(40-2)12-10-18/h4-13,15,20,23,25H,14,16-17H2,1-3H3,(H2,30,36)(H,33,37)(H2,31,32,39) 3-(4-methoxyphenyl)-2-[(4-{[(3-methoxyphenyl)carbamoyl]amino}-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl)formamido]propanamide CN1C=CC=C1C(=O)N2CC(CC2C(=O)NC(CC3=CC=C(C=C3)OC)C(=O)N)NC(=O)NC4=CC(=CC=C4)OC 1.600 3813843;11882049 COCONUT:(CNP0032289);SUPERNATURAL:(SN0104819);PUBCHEM:(3813843 11882049);PUBMED:(null) 3145794 585.246 452 7.530 731126299162015201 731117712859607254 4067 +1 7 0.182 0.182 -65.113 0.021 0.032 25.260 C19H12S [M + CH2O2 + H]+ C20H15O2S+ FVILORHITBSBLX InChI=1S/C19H13S/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19/h1-13H/q+1 9-Phenylthioxanthenium C1=CC=C(C=C1)C2=C3C=CC=CC3=[S+]C4=CC=CC=C42 5.835 3930544 PUBCHEM:(3930544);DSSTox:(DTXSID30637282) 137438953474 319.078 452 7.530 731126296305694115 731117712943493342 4069 +1 1 0.058 0.058 -608.393 1.000 1.000 61.697 C30H32N2O10 [M + H]+ C30H33N2O10+ HKVVCKDVKHJCGP InChI=1S/C30H32N2O10/c1-3-15-18(40-2)10-19(41-30-29(39)28(38)26(36)20(12-33)42-30)24-23(15)25(35)16-8-14(9-17(34)22(16)27(24)37)5-4-13-6-7-21(31)32-11-13/h6-11,20,26,28-30,33-34,36,38-39H,3-5,12H2,1-2H3,(H2,31,32) 7-[2-(6-aminopyridin-3-yl)ethyl]-1-ethyl-5-hydroxy-2-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione CCC1=C2C(=C(C=C1OC)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CCC5=CN=C(C=C5)N 2.500 162811773;162811774 COCONUT:(CNP0062538);SUPERNATURAL:(SN0128439);PUBCHEM:(162811773 162811774) 3145730 581.214 452 7.532 731126385090721977 731117713102876910 4073 +1 1 0.059 0.059 -141.299 1.000 1.000 227.211 C13H14O3 [M + H]+ C13H15O3+ ZDMKUBRRBGKXQT InChI=1S/C13H14O3/c1-9(8-14)3-4-12-7-11(10(2)15)5-6-13(12)16/h3,5-8,16H,4H2,1-2H3 4-(5-acetyl-2-hydroxyphenyl)-2-methylbut-2-enal CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C=O 1.800 85918218;14730829 COCONUT:(CNP0294620);SUPERNATURAL:(SN0467465);PUBCHEM:(85918218 14730829);LOTUS:(Q105372403 Q105372405) 271581186 219.102 452 7.533 731126284192543991 731117713144819954 4074 +1 3 0.047 0.069 -424.419 0.062 0.234 36.266 C35H32O8 [M + H3N + H]+ C35H36NO8+ OGSJKSMGCHIGDW InChI=1S/C35H32O8/c1-20(2)22-11-9-21(10-12-22)19-42-25-15-13-23(14-16-25)26(17-29(37)41-3)30-32(38)34(40)33(39)31-27(36)18-28(43-35(30)31)24-7-5-4-6-8-24/h4-16,18,20,26,38-40H,17,19H2,1-3H3 methyl 3-(4-{[4-(propan-2-yl)phenyl]methoxy}phenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenyl-4H-chromen-8-yl)propanoate CC(C)C1=CC=C(C=C1)COC2=CC=C(C=C2)C(CC(=O)OC)C3=C4C(=C(C(=C3O)O)O)C(=O)C=C(O4)C5=CC=CC=C5 6.800 75492120;98885456;98885458 COCONUT:(CNP0390507);SUPERNATURAL:(SN0264952);PUBCHEM:(75492120 98885456 98885458) 3145730 598.240 452 7.533 731126294263068038 731117713186762998 4075 +1 1 -Infinity -Infinity -527.663 1.000 1.000 72.994 C25H31N3O14 [M + K]+ C25H31KN3O14+ BALVFHQWGXVAGE InChI=1S/C25H31N3O14/c1-27-25(26)28-9-40-13-6-10(22(34)35)4-5-12(13)41-24-20(33)19(32)17(30)15(42-24)8-39-23(36)11-7-14(37-2)18(31)21(38-3)16(11)29/h4-7,15,17,19-20,24,29-33H,8-9H2,1-3H3,(H,34,35)(H3,26,27,28) 4-({6-[(2,4-dihydroxy-3,5-dimethoxybenzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-[(N'-methylcarbamimidamido)methoxy]benzoic acid CN=C(N)NCOC1=C(C=CC(=C1)C(=O)O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3O)OC)O)OC)O)O)O -0.300 163087357;163087358;163087359 COCONUT:(CNP0401685);SUPERNATURAL:(SN0020288);PUBCHEM:(163087357 163087358 163087359) 3145730 636.141 452 7.533 731126411942656503 731117713224511738 4076 +1 1 0.040 0.040 -192.581 0.636 0.899 64.789 C11H18N4O4 [M + Na]+ C11H18N4NaO4+ DZGVPVCKKUCNIR InChI=1S/C11H18N4O4/c16-8-6-10(18)14-4-5-15-11(19)7-9(17)13-3-1-2-12-8/h1-7H2,(H,12,16)(H,13,17)(H,14,18)(H,15,19) 1,4,8,12-Tetrazacyclopentadecane-5,7,13,15-tetrone C1CNC(=O)CC(=O)NCCNC(=O)CC(=O)NC1 -2.100 53787104 PUBCHEM:(53787104) 2 293.122 452 7.534 731126285534721282 731117713308397822 4077 +1 1 0.302 0.302 -196.934 1.000 1.000 57.411 C16H17NO4 [M + H]+ C16H18NO4+ GZWWKXIXYHBDDX InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC 2.100 14707485;72737951 COCONUT:(CNP0169010);SUPERNATURAL:(SN0119798);KEGG:(C10444);PUBCHEM:(14707485 72737951);LOTUS:(Q105024693 Q105024694);PUBMED:(null) 271581506 288.124 452 7.534 731126289481561432 731117713350340866 4079 +1 1 0.407 0.407 -240.296 1.000 1.000 76.648 C15H17NO5 [M + H]+ C15H18NO5+ DKOKZMUXKPIHKX InChI=1S/C15H17NO5/c1-8(17)12-13(16(2)15(19)14(12)18)10-6-5-9(20-3)7-11(10)21-4/h5-7,13,18H,1-4H3 4-acetyl-5-(2,4-dimethoxyphenyl)-3-hydroxy-1-methyl-2,5-dihydro-1H-pyrrol-2-one CC(=O)C1=C(C(=O)N(C1C2=C(C=C(C=C2)OC)OC)C)O 1.300 869987;869988;2868052 COCONUT:(CNP0153407);SUPERNATURAL:(SN0068268);PUBCHEM:(869987 869988 2868052);PUBMED:(null) 3145794 292.118 452 7.534 731126292371436921 731117713400672518 4080 +1 1 0.092 0.216 -350.739 1.000 1.000 97.555 C31H35NO7 [M + H]+ C31H36NO7+ XAJNMHOSFYGLNU InChI=1S/C31H35NO7/c1-4-6-16-37-23-13-10-21(11-14-23)29(33)27-28(32(31(35)30(27)34)20-24-9-8-18-38-24)22-12-15-25(26(19-22)36-3)39-17-7-5-2/h8-15,18-19,28,33H,4-7,16-17,20H2,1-3H3 (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC(=C(C=C4)OCCCC)OC)O 6.000 16429120;5941482;27301361;27301363;3860380 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429120 5941482 27301361 27301363 3860380) 67108866 534.249 452 7.536 731126482188861077 731117713446809866 4081 +1 1 0.724 0.724 -55.875 1.000 1.000 172.909 C16H19NO3 [M + H]+ C16H20NO3+ IAICLFDNTMSEJC InChI=1S/C16H19NO3/c18-11-14-6-4-13(10-15(14)12-19)5-7-16(20)17-8-2-1-3-9-17/h4-7,10-12,18-19H,1-3,8-9H2 3-[3,4-Bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-piperidin-1-ylprop-2-en-1-one C1CCN(CC1)C(=O)C=CC2=CC(=CO)C(=CO)C=C2 1.200 57069968 PUBCHEM:(57069968) 2 274.144 452 7.537 731126414119500324 731117713492947214 4082 +1 1 0.151 0.151 -242.785 1.000 0.999 76.887 C15H15NO5 [M + H]+ C15H16NO5+ CWEMYEUMTPISEA InChI=1S/C15H15NO5/c17-14(16-11-3-4-11)8-19-15(18)6-2-10-1-5-12-13(7-10)21-9-20-12/h1-2,5-7,11H,3-4,8-9H2,(H,16,17) [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate C1CC1NC(=O)COC(=O)C=CC2=CC3=C(C=C2)OCO3 1.948 5173763;2097776 CHEBI:(116150);PUBCHEM:(5173763 2097776);PUBMED:(null) 98 290.103 452 7.538 731126297329104312 731117713534890258 4083 +1 1 0.108 0.108 -257.318 0.832 0.907 48.584 C22H20N2O5 [M + H]+ C22H21N2O5+ ZFUINMTWWGOGCS InChI=1S/C22H20N2O5/c1-15(25)16-8-10-17(11-9-16)29-14-21(26)24-20-7-3-2-6-19(20)22(27)23-13-18-5-4-12-28-18/h2-12H,13-14H2,1H3,(H,23,27)(H,24,26) 2-[2-(4-acetylphenoxy)acetamido]-N-[(furan-2-yl)methyl]benzamide CC(=O)C1=CC=C(C=C1)OCC(=O)NC2=CC=CC=C2C(=O)NCC3=CC=CO3 2.900 8225164 COCONUT:(CNP0345392);SUPERNATURAL:(SN0469237);PUBCHEM:(8225164) 3145730 393.145 452 7.538 731126306120365649 731117713610387738 4085 +1 1 0.052 0.052 -247.213 0.976 0.977 31.493 C22H22N2O4 [M + H]+ C22H23N2O4+ RRMFDCKULPYWNO InChI=1S/C22H22N2O4/c1-23-19(13-15-5-9-17(27-3)10-6-15)22(26)24(2)20(21(23)25)14-16-7-11-18(28-4)12-8-16/h5-14H,1-4H3 (3Z,6Z)-3,6-bis[(4-methoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione CN1C(=CC2=CC=C(C=C2)OC)C(=O)N(C(=CC3=CC=C(C=C3)OC)C1=O)C 3.200 51350184;102484902 PUBCHEM:(51350184 102484902) 2 379.166 452 7.538 731126386307070148 731117713572638998 4084 +1 1 0.121 0.121 -149.194 1.000 1.000 92.228 C17H25N [M + H]+ C17H26N+ LNNCEICYEONULV InChI=1S/C17H25N/c1-3-5-6-9-14-10-7-11-17-16(14)13-12-15(18-17)8-4-2/h1,4-6,14-18H,2,7-13H2 5-(pent-2-en-4-yn-1-yl)-2-(prop-2-en-1-yl)-decahydroquinoline C=CCC1CCC2C(CCCC2N1)CC=CC#C 4.300 21672182;21681206;21681207;21762084;21762085;5375665;91733211;608802 COCONUT:(CNP0222280);SUPERNATURAL:(SN0210385);PUBCHEM:(21672182 21681206 21681207 21762084 21762085 5375665 91733211 608802) 3145730 244.206 452 7.538 731126306485270108 731117713648136478 4086 +1 2 0.063 0.063 -230.977 0.189 0.363 11.507 C19H19N5O4 [M + Na]+ C19H19N5NaO4+ BIQRKXLZZGLDER InChI=1S/C19H19N5O4/c1-11-14(9-15-16(21-11)23(2)19(27)24(3)18(15)26)17(25)22-20-10-12-5-7-13(28-4)8-6-12/h5-10H,1-4H3,(H,22,25) N'-[(4-methoxyphenyl)methylidene]-1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carbohydrazide CC1=C(C=C2C(=N1)N(C(=O)N(C2=O)C)C)C(=O)NN=CC3=CC=C(C=C3)OC 1.400 6875264;5456274;1237036 COCONUT:(CNP0367394);SUPERNATURAL:(SN0026618);PUBCHEM:(6875264 5456274 1237036);PUBMED 3145794 404.132 452 7.539 731126328845104944 731117713685885218 4087 +1 1 0.064 0.064 -331.808 0.917 0.914 43.603 C22H22N2O5 [M + H]+ C22H23N2O5+ KNCDCPNZLUQYET InChI=1S/C22H22N2O5/c25-22(6-3-16-1-4-18-20(11-16)28-14-26-18)24-9-7-23(8-10-24)13-17-2-5-19-21(12-17)29-15-27-19/h1-6,11-12H,7-10,13-15H2 3-(1,3-Benzodioxol-5-yl)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C=CC4=CC5=C(C=C4)OCO5 2.700 5615972;1147795;1147796 SUPERNATURAL:(SN0190068);PUBCHEM:(5615972 1147795 1147796) 1048578 395.161 452 7.539 731126297563985347 731117713727828262 4088 +1 2 0.056 0.056 -453.225 0.213 0.175 40.696 C17H19NO7 [M + Na]+ C17H19NNaO7+ IBPJLAPGAPPOJA InChI=1S/C17H19NO7/c1-18-12-8(5-6-10(19)15(12)22)13(20)9-7-11(23-2)16(24-3)17(25-4)14(9)21/h5-7,18-19,21-22H,1-4H3 Glyfoline CNC1=C(C=CC(=C1O)O)C(=O)C2=CC(=C(C(=C2O)OC)OC)OC 2.600 162820408 COCONUT:(CNP0080521);SUPERNATURAL:(SN0141247);PUBCHEM:(162820408);LOTUS:(Q104168592) 271581186 372.106 452 7.540 731126395572287749 731117713765577002 4089 +1 1 0.025 0.025 -369.941 1.000 1.000 40.736 C18H23NO7 [M + Na]+ C18H23NNaO7+ MRCCEYNOTPOUHR InChI=1S/C18H23NO7/c1-4-25-17(22)16(12(2)20)14(10-15(21)24-3)19-18(23)26-11-13-8-6-5-7-9-13/h5-9,14,16H,4,10-11H2,1-3H3,(H,19,23) 1-O-ethyl 5-O-methyl 2-acetyl-3-(phenylmethoxycarbonylamino)pentanedioate CCOC(=O)C(C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)C 1.500 375137 PUBCHEM:(375137) 2 388.137 453 7.543 731126314488002263 731117713807520046 4090 +1 2 0.280 0.280 -235.372 0.347 0.122 27.398 C19H19N5O3 [M + K]+ C19H19KN5O3+ DAGVAGHCNGPQBR InChI=1S/C19H19N5O3/c1-22-15-16(21-18(22)20-11-14-9-6-10-27-14)23(2)19(26)24(17(15)25)12-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,20,21) 1-benzyl-8-((furan-2-ylmethyl)amino)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione CN1C2=C(N=C1NCC3=CC=CO3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C 2.000 3135648 SUPERNATURAL:(SN0060403);PUBCHEM:(3135648) 1048578 404.111 453 7.545 731126402488695124 731117713887211830 4092 +1 1 0.230 0.230 -402.528 1.000 1.000 54.271 C19H27NO5 [M + H]+ C19H28NO5+ ZRLDTYIXYMMNJP InChI=1S/C19H27NO5/c21-16-10-19(11-17(16)22,13-25-15-4-2-1-3-5-15)12-20-18(23)14-6-8-24-9-7-14/h1-5,14,16-17,21-22H,6-13H2,(H,20,23) N-{[3,4-dihydroxy-1-(phenoxymethyl)cyclopentyl]methyl}oxane-4-carboxamide C1COCCC1C(=O)NCC2(CC(C(C2)O)O)COC3=CC=CC=C3 0.900 75368021;162811728 COCONUT:(CNP0062362);SUPERNATURAL:(SN0478320);PUBCHEM:(75368021 162811728);PUBMED:(null) 3145794 350.197 453 7.546 731126299313010157 731117713924960570 4093 +1 1 0.571 0.571 -134.134 1.000 1.000 78.236 C19H24N2O4 [M + H]+ C19H25N2O4+ DYKLHMVNMRZQTC InChI=1S/C19H24N2O4/c1-19(2,3)18(23)21-10-8-20(9-11-21)17(22)7-5-14-4-6-15-16(12-14)25-13-24-15/h4-7,12H,8-11,13H2,1-3H3 1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one CC(C)(C)C(=O)N1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.443 133973125 PUBCHEM:(133973125) 2 345.182 453 7.547 731126304425866800 731117713962709310 4094 +1 1 0.155 0.155 -419.195 1.000 0.902 53.666 C19H27NO5 [M - H2O + H]+ C19H26NO4+ ZRLDTYIXYMMNJP InChI=1S/C19H27NO5/c21-16-10-19(11-17(16)22,13-25-15-4-2-1-3-5-15)12-20-18(23)14-6-8-24-9-7-14/h1-5,14,16-17,21-22H,6-13H2,(H,20,23) N-{[3,4-dihydroxy-1-(phenoxymethyl)cyclopentyl]methyl}oxane-4-carboxamide C1COCCC1C(=O)NCC2(CC(C(C2)O)O)COC3=CC=CC=C3 0.900 75368021;162811728 COCONUT:(CNP0062362);SUPERNATURAL:(SN0478320);PUBCHEM:(75368021 162811728);PUBMED:(null) 3145794 332.186 453 7.548 731126414870280762 731117714038206790 4096 +1 1 0.727 0.727 -155.808 1.000 1.000 94.045 C16H19NO5 [M + H]+ C16H20NO5+ QBSQNEKMBXTFLB InChI=1S/C16H19NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-5,9-10H,6-8H2,1-3H3 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]-2,5-dihydro-1H-pyrrol-2-one COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CC=CC2=O 1.400 14488132 COCONUT:(CNP0275288);SUPERNATURAL:(SN0301035);PUBCHEM:(14488132) 3145730 306.134 453 7.549 731126302743950874 731117714080149834 4097 +1 1 0.056 0.056 -499.648 0.998 0.840 13.614 C19H27NO5 [M + Na]+ C19H27NNaO5+ APDLMGUBUSUHLI InChI=1S/C19H27NO5/c1-3-24-18(23)14-7-11-20(12-8-14)16(21)15-13(2)17(22)25-19(15)9-5-4-6-10-19/h14H,3-12H2,1-2H3 Ethyl 1-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl)carbonyl]-4-piperidinecarboxylate CCOC(=O)C1CCN(CC1)C(=O)C2=C(C(=O)OC23CCCCC3)C 2.100 20910682 SUPERNATURAL:(SN0011589);PUBCHEM:(20910682) 1048578 372.179 453 7.551 731126405261130134 731117714117898574 4098 +1 1 0.033 0.069 -398.903 1.000 1.000 74.948 C18H23NO7 [M + H]+ C18H24NO7+ NPENPMDVCQGSSO InChI=1S/C18H23NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3 (4Z)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O -0.400 154699822;20839461;23305226;6440301;156963642 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00117552);HMDB:(HMDB0257221);BloodExposome:(6440301);CHEBI:(136421);SUPERNATURAL:(SN0251611);MESH:(6440301);PUBCHEM:(154699822 20839461 23305226 6440301 156963642);DSSTox:(DTXSID501315962);LOTUS:(Q104388528 Q115950602);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137763225710 366.155 453 7.551 731126305403139643 731117714159841618 4099 +1 1 0.921 0.921 -126.640 1.000 0.986 120.370 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.129 453 7.555 731126319118513890 731117714235339098 4101 +1 1 0.750 0.907 -16.655 1.000 1.000 56.338 C15H10O5 [M + H]+ C15H11O5+ KZNIFHPLKGYRTM InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H Apigenin C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O 2.235 101014859;101383057;5280443;25200950;12358401;12358402 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002124);MiMeDB:(MMDBc0000583);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280443);LIPIDMAPS:(LMPK12110005);SUPERNATURAL:(SN0199597);HSDB:(520-36-5);MESH:(5280443);FooDB:(FDB002798);PUBCHEM:(101014859 101383057 5280443 25200950 12358401 12358402);GNPS:(CCMSLIB00000078869);COCONUT:(CNP0251015);NORMAN:(NS00007770);METACYC:(CPD-431);PLANTCYC:(CPD-431);CHEBI:(18388 58470);KEGG:(C01477);DSSTox:(DTXSID6022391);LOTUS:(Q424567);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KZNIFHPLKGYRTM-UHFFFAOYSA-N) 141590666110 271.060 453 7.557 731126313347151553 731117714273087838 4102 +1 1 0.018 0.018 -336.053 1.000 0.704 50.703 C20H30N2O7 [M + H]+ C20H31N2O7+ LORWZRUSBPXUSG InChI=1S/C20H30N2O7/c1-20(2,3)29-19(24)22-9-7-21(8-10-22)17(23)13-28-14-11-15(25-4)18(27-6)16(12-14)26-5/h11-12H,7-10,13H2,1-6H3 Tert-butyl 4-[2-(3,4,5-trimethoxyphenoxy)acetyl]piperazine-1-carboxylate CC(C)(C)OC(=O)N1CCN(CC1)C(=O)COC2=CC(=C(C(=C2)OC)OC)OC 2.000 22263884 PUBCHEM:(22263884) 2 411.213 453 7.557 731126321760925421 731117714315030882 4103 +1 1 0.069 0.069 -473.024 1.000 1.000 35.950 C31H40N2O7 [M + Na]+ C31H40N2NaO7+ ZSLZIGNHUXZOOB InChI=1S/C31H40N2O7/c1-6-39-25-11-8-22(19-26(25)37-5)28-27(29(34)23-9-10-24(21(4)18-23)40-20(2)3)30(35)31(36)33(28)13-7-12-32-14-16-38-17-15-32/h8-11,18-20,28,34H,6-7,12-17H2,1-5H3 (4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CCOC1=C(C=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCCN4CCOCC4)OC 4.400 5838279;5838280;5900691;97956717;97956718;3479171;3479172;98321661;98321663 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5838279 5838280 5900691 97956717 97956718 3479171 3479172 98321661 98321663) 67108866 575.274 454 7.563 731126308389484160 731117714356973926 4104 +1 2 0.045 0.045 -662.192 0.464 0.418 49.872 C38H49NO15 [M + H]+ C38H50NO15+ GCLXZFCWQMSIKQ InChI=1S/C38H49NO15/c1-15-10-25(43)38(49)29-20(33(47)28-19(34(29)48)7-6-18(32(28)46)24-11-21(40)30(44)16(2)50-24)8-9-37(38,14-15)54-27-13-23(42)35(36(53-27)39(4)5)52-26-12-22(41)31(45)17(3)51-26/h6-9,15-17,21-24,26-27,30-31,35-36,40-42,44-46,49H,10-14H2,1-5H3 Jbir-91 CC1CC(=O)C2(C3=C(C=CC2(C1)OC4CC(C(C(O4)N(C)C)OC5CC(C(C(O5)C)O)O)O)C(=O)C6=C(C3=O)C=CC(=C6O)C7CC(C(C(O7)C)O)O)O -0.400 162820904 COCONUT:(CNP0080906);SUPERNATURAL:(SN0101934);PUBCHEM:(162820904) 3145730 760.319 454 7.565 731126325858760463 731117714394722666 4105 +1 1 0.156 0.156 -290.813 1.000 1.000 47.506 C31H40N2O7 [M + H]+ C31H41N2O7+ ZSLZIGNHUXZOOB InChI=1S/C31H40N2O7/c1-6-39-25-11-8-22(19-26(25)37-5)28-27(29(34)23-9-10-24(21(4)18-23)40-20(2)3)30(35)31(36)33(28)13-7-12-32-14-16-38-17-15-32/h8-11,18-20,28,34H,6-7,12-17H2,1-5H3 (4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CCOC1=C(C=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCCN4CCOCC4)OC 4.400 5838279;5838280;5900691;97956717;97956718;3479171;3479172;98321661;98321663 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5838279 5838280 5900691 97956717 97956718 3479171 3479172 98321661 98321663) 67108866 553.292 454 7.567 731126406850771372 731117714432471406 4106 +1 1 0.271 0.566 -257.868 0.998 0.758 59.474 C18H22N2O2 [M + H]+ C18H23N2O2+ PDOJVBADVIUTAB InChI=1S/C18H22N2O2/c1-15-11-14-20(18(15)22)13-6-5-12-19-17(21)10-9-16-7-3-2-4-8-16/h2-4,7-11H,5-6,12-14H2,1H3,(H,19,21) N-[4-(3-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)butyl]-3-phenylprop-2-enamide CC1=CCN(C1=O)CCCCNC(=O)C=CC2=CC=CC=C2 2.300 162948789;12043531 COCONUT:(CNP0219357);SUPERNATURAL:(SN0282555);PUBCHEM:(162948789 12043531);LOTUS:(Q105206628) 271581186 299.176 454 7.567 731126311900116649 731117714474414450 4107 +1 1 0.095 0.095 -120.141 1.000 1.000 107.275 C11H12O4 [M + H]+ C11H13O4+ MBISINZOPDZKER InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,4H2,1-2H3 3,5-Dimethoxy-4-hydroxyphenylpropynol COC1=CC(=CC(=C1O)OC)CC#CO 2.000 132281042 PUBCHEM:(132281042) 2 209.081 454 7.568 731126322838861560 731117714554106234 4109 +1 1 0.330 0.330 -198.024 1.000 0.925 48.494 C17H17NO3 [M + H]+ C17H18NO3+ BRQQPHKRRCUYLA InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19) methyl 3-phenyl-2-(phenylformamido)propanoate COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2 3.084 119078057;119078059;569674;684238;684239;11483126 COCONUT:(CNP0352811);NORMAN:(NS00097319);CHEBI:(181041);SUPERNATURAL:(SN0033592);PUBCHEM:(119078057 119078059 569674 684238 684239 11483126);LOTUS:(Q110169806);GNPS:(CCMSLIB00000851077);PUBMED:(null) 271847522 284.129 454 7.568 731126407983233463 731117714516357494 4108 +1 1 0.090 0.090 -280.265 1.000 0.999 201.642 C23H30N2O2 [M + H]+ C23H31N2O2+ AHGNJBSTWQOSAB InChI=1S/C23H30N2O2/c1-18-4-6-20(7-5-18)17-25(21-12-14-24(2)15-13-21)23(26)16-19-8-10-22(27-3)11-9-19/h4-11,21H,12-17H2,1-3H3 2-(4-(111C)methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)acetamide CC1=CC=C(C=C1)CN(C2CCN(CC2)C)C(=O)CC3=CC=C(C=C3)OC 3.700 9799308;11993984 PUBCHEMANNOTATIONBIO;BloodExposome:(9799308);MESH:(9799308);PUBCHEM:(9799308 11993984);PUBCHEMANNOTATIONDRUG;PUBMED 54526022 367.239 454 7.568 731126332477372218 731117714596049278 4110 +1 1 0.500 0.760 -67.699 1.000 0.990 59.568 C20H24O6 [M - H2O + H]+ C20H23O5+ KGQIYLSVVQCRJA InChI=1S/C20H24O6/c1-26-16(7-3-14-5-9-18(23)20(25)11-14)12-15(21)6-2-13-4-8-17(22)19(24)10-13/h4-5,8-11,16,22-25H,2-3,6-7,12H2,1H3 Muricarpone A COC(CCC1=CC(=C(C=C1)O)O)CC(=O)CCC2=CC(=C(C=C2)O)O 2.600 23902340;11660490;11667643 COCONUT:(CNP0201790);SUPERNATURAL:(SN0185126);MESH:(11660490 11667643);PUBCHEM:(23902340 11660490 11667643);DSSTox:(DTXSID60873737);LOTUS:(Q105140926 Q81981227 Q105140925);PUBMED:(null) 137710534726 343.154 454 7.569 731126308720834185 731117714633798018 4111 +1 1 0.993 0.993 -24.832 1.000 1.000 98.901 C17H19NO4 [M + H]+ C17H20NO4+ VOXQNTWMJFAWIA InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2 1-{3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]oxirane-2-carbonyl}piperidine C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4 2.200 163089459;163089457;163089458;163089460;163089461;94203017;94203018;94203019;94203020;85308959;10902686 COCONUT:(CNP0406641);NORMAN:(NS00097128);SUPERNATURAL:(SN0396166);PUBCHEM:(163089459 163089457 163089458 163089460 163089461 94203017 94203018 94203019 94203020 85308959 10902686);GNPS:(CCMSLIB00000852178);PUBMED:(null) 3412034 302.139 454 7.572 731126311866562207 731117714675741062 4112 +1 1 0.813 0.813 -277.316 1.000 1.000 144.802 C28H29NO7 [M + H]+ C28H30NO7+ ICUAPJINGJGHPQ InChI=1S/C28H29NO7/c1-34-24-15-19(6-9-23(24)32)27-22(16-30)21-13-18(14-25(35-2)28(21)36-27)5-10-26(33)29-12-11-17-3-7-20(31)8-4-17/h3-10,13-15,22,27,30-32H,11-12,16H2,1-2H3,(H,29,33) Grossamide K COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC(=O)NCCC4=CC=C(C=C4)O 3.500 101204054;75251062;102004651;162948409;46910181;133562014 COCONUT:(CNP0219018);SUPERNATURAL:(SN0142140);PUBCHEM:(101204054 75251062 102004651 162948409 46910181 133562014);LOTUS:(Q105111169 Q105111170);KNAPSACK:(ICUAPJINGJGHPQ-UHFFFAOYSA-N) 271581202 492.203 454 7.573 731126688586368920 731117714726072714 4113 +1 1 0.041 0.055 -207.388 1.000 0.997 42.961 C20H24O6 [M + Na]+ C20H24NaO6+ AKVBJGXAEANPJM InChI=1S/C20H24O6/c1-7-12(3)19(23)25-17(9-13(4)15(6)22)18-14(5)20(24)26-16(18)8-11(2)10-21/h7-10,16-18H,5H2,1-4,6H3 [(Z,1S)-3-methyl-1-[(2S,3R)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopent-2-enyl] (Z)-2-methylbut-2-enoate CC=C(C)C(=O)OC(C=C(C)C(=O)C)C1C(OC(=O)C1=C)C=C(C)C=O 2.200 137661512 PUBCHEM:(137661512);LOTUS:(Q114780370);PUBMED:(null) 268435522 383.147 454 7.575 731126328727664420 731117714763821454 4114 +1 1 0.787 0.873 -127.408 1.000 1.000 90.434 C16H21NO4 [M + H]+ C16H22NO4+ TYFKYDTUEMTUNY InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3 1-(pyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2 2.200 808227;2288517;121169 COCONUT:(CNP0261213);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0363288);PUBCHEM:(808227 2288517 121169);LOTUS:(Q105267283 Q105267284 Q105267285);PUBMED:(null) 338690114 292.155 455 7.576 731126326857004825 731117714809958802 4115 +1 1 0.073 0.073 -256.805 1.000 1.000 118.177 C14H13NO3 [M + H]+ C14H14NO3+ AHMVMWDNUHCKQY InChI=1S/C14H13NO3/c1-2-17-10-12-14(16)18-13(15-12)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3 (4Z)-4-(ethoxymethylidene)-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one CCOC=C1C(=O)OC(=N1)C=CC2=CC=CC=C2 2.500 6438578;73427322;59901757;125130 CHEBI:(58995);MESH:(6438578);PUBCHEM:(6438578 73427322 59901757 125130);DSSTox:(DTXSID401205083);PUBMED:(null) 137438953574 244.097 455 7.576 731126333341398854 731117714851901846 4116 +1 1 0.171 0.171 -198.845 0.380 0.416 55.742 C14H14N2O5S [M + K]+ C14H14KN2O5S+ NZJHSGFOOIJPFU InChI=1S/C14H14N2O5S/c1-19-9-3-5-10(6-4-9)21-8-12(17)16-14-15-7-11(22-14)13(18)20-2/h3-7H,8H2,1-2H3,(H,15,16,17) Methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate COC1=CC=C(C=C1)OCC(=O)NC2=NC=C(S2)C(=O)OC 2.300 18103610 PUBCHEM:(18103610) 2 361.025 455 7.577 731126358742104097 731117714889650586 4117 +1 1 0.201 0.201 -141.679 1.000 1.000 50.765 C14H17NO3 [M + H]+ C14H18NO3+ AEJBGZURLHKJFE InChI=1S/C14H17NO3/c16-14(15-7-10-17-11-8-15)12-18-9-6-13-4-2-1-3-5-13/h1-6,9H,7-8,10-12H2 1-Morpholin-4-yl-2-(2-phenylethenoxy)ethanone C1COCCN1C(=O)COC=CC2=CC=CC=C2 1.500 70223496 PUBCHEM:(70223496) 2 248.128 455 7.577 731126334469666641 731117714931593630 4118 +1 1 0.093 0.035 -410.506 0.857 0.484 86.465 C32H37NO8 [M + H3N + H]+ C32H41N2O8+ SSRNQFUJUAOPJD InChI=1S/C32H37NO8/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(15-11-21)39-19-18-33(2)3)22-12-16-24(17-13-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38) (2R,3R,4R,5S,6R)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=CC=C4 2.900 146160935;92015516;165361842;165416941;71749358;71749359;131770036;133587479 PUBCHEMANNOTATIONBIO;NORMAN:(NS00116972);HMDB:(HMDB0061125);PUBCHEM:(146160935 92015516 165361842 165416941 71749358 71749359 131770036 133587479);DSSTox:(DTXSID30857842);PUBCHEMANNOTATIONDRUG 137489547274 581.287 455 7.578 731130498067202051 731117714969342370 4119 +1 1 0.067 0.067 -267.646 0.999 0.969 44.240 C16H21NO4 [M + Na]+ C16H21NNaO4+ CUIVKXVMMSFHFP InChI=1S/C16H21NO4/c1-19-13-11-15(21-3)14(20-2)10-12(13)6-7-16(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3 Sarmentamide C COC1=CC(=C(C=C1C=CC(=O)N2CCCC2)OC)OC 2.200 11514809;72991044 COCONUT:(CNP0146935);SUPERNATURAL:(SN0055842);PUBCHEM:(11514809 72991044);LOTUS:(Q104970296 Q104970295);KNAPSACK:(CUIVKXVMMSFHFP-UHFFFAOYSA-N) 271581202 314.137 455 7.581 731126338731079561 731117715044839850 4121 +1 1 0.993 0.993 -63.242 1.000 0.489 136.670 C24H32O9 [M + H3N + H]+ C24H36NO9+ YPDURONQNGLRCT InChI=1S/C24H32O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21-15(11-25)16(12-26)22(33-21)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,21-22,25-26H,11-12H2,1-6H3 [4-(Hydroxymethyl)-2,5-bis(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol COC1=CC(=CC(=C1OC)OC)C2C(C(C(O2)C3=CC(=C(C(=C3)OC)OC)OC)CO)CO 1.900 70372663 PUBCHEM:(70372663) 2 482.239 455 7.582 731126367277512769 731117715120337330 4123 +1 1 0.360 0.360 -288.172 1.000 0.985 33.132 C29H31NO6 [M + H]+ C29H32NO6+ XNUJHMNNQFNNNH InChI=1S/C29H31NO6/c1-5-35-25-13-9-20(15-22(25)17-27(31)32)29(19-7-11-24(12-8-19)30(3)4)21-10-14-26(36-6-2)23(16-21)18-28(33)34/h7-16H,5-6,17-18H2,1-4H3,(H-,31,32,33,34)/p+1 N-[4-[(3-Carboxylatomethyl-4-ethoxyphenyl)(3-carboxymethyl-4-ethoxyphenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methylmethanaminium CCOC1=C(C=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC(=C(C=C3)OCC)CC(=O)O)CC(=O)O 4.300 3022296 NORMAN:(NS00091250);PUBCHEM:(3022296) 262146 490.223 455 7.583 731126379482937496 731117715195834810 4125 +1 1 0.072 0.072 -376.984 1.000 1.000 88.906 C17H21NO5 [M + H]+ C17H22NO5+ GFAFRFYCGGHOIB InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2 5-(2H-1,3-benzodioxol-5-yl)-2,3-dihydroxy-1-(piperidin-1-yl)pent-4-en-1-one C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O 1.300 124875154;124875155;124875157;124875158;156602865;128964454 COCONUT:(CNP0404073);SUPERNATURAL:(SN0103953);PUBCHEM:(124875154 124875155 124875157 124875158 156602865 128964454) 3145730 320.150 455 7.583 731126335094617948 731117715233583550 4126 +1 1 0.016 0.016 -901.787 1.000 0.999 82.180 C26H39NO9 [M + H]+ C26H40NO9+ WNIGHBYIOLQQSJ InChI=1S/C26H39NO9/c1-5-27-10-22(11-32-3)7-6-16(29)25-19(22)20(36-13(2)28)26(21(25)27)24(34-12-35-26)9-15(33-4)14-8-23(25,31)18(24)17(14)30/h14-21,29-31H,5-12H2,1-4H3 14-ethyl-2,4,19-trihydroxy-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-21-yl acetate CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC(=O)C)O)COC -1.200 162960299;162960300 COCONUT:(CNP0231430);TeroMol:(TKC179788);SUPERNATURAL:(SN0414875);PUBCHEM:(162960299 162960300) 11534338 510.270 455 7.583 731126390237133007 731117715271332290 4127 +1 1 0.134 0.134 -188.804 0.997 0.333 190.905 C24H28O7 [M + H]+ C24H29O7+ GREXNYQXNKCQRC InChI=1S/C24H28O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-12H,1-8H3 3,4-Dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)furan CC1=C(OC(=C1C)C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC 4.900 10526542 PUBCHEM:(10526542) 2 429.192 455 7.583 731126710635825273 731117715313275334 4128 +1 1 0.992 0.992 -56.494 1.000 1.000 124.178 C24H32O9 [M - H2O + H]+ C24H31O8+ YPDURONQNGLRCT InChI=1S/C24H32O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21-15(11-25)16(12-26)22(33-21)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,21-22,25-26H,11-12H2,1-6H3 [4-(Hydroxymethyl)-2,5-bis(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol COC1=CC(=CC(=C1OC)OC)C2C(C(C(O2)C3=CC(=C(C(=C3)OC)OC)OC)CO)CO 1.900 70372663 PUBCHEM:(70372663) 2 447.202 455 7.584 731126405051414923 731117715351024074 4129 +1 1 0.402 0.402 -261.124 0.994 0.891 56.424 C19H25NO7 [M + H]+ C19H26NO7+ UBDOQPJITOSWCQ InChI=1S/C19H25NO7/c1-5-25-14-10-8-13(12-15(14)24-4)9-11-16(21)20-17(18(22)26-6-2)19(23)27-7-3/h8-12,17H,5-7H2,1-4H3,(H,20,21) Diethyl 2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]propanedioate CCOC1=C(C=C(C=C1)C=CC(=O)NC(C(=O)OCC)C(=O)OCC)OC 2.700 32287522;72061418 PUBCHEM:(32287522 72061418) 2 380.171 455 7.586 731126409031809486 731117715388772814 4130 +1 1 0.067 0.067 -255.813 1.000 1.000 64.046 C19H28N2O5 [M + H]+ C19H29N2O5+ GYWCLCPGMGOOIC InChI=1S/C19H28N2O5/c1-5-24-15-6-8-16(9-7-15)25-14-17(22)20-10-12-21(13-11-20)18(23)26-19(2,3)4/h6-9H,5,10-14H2,1-4H3 Tert-butyl 4-[2-(4-ethoxyphenoxy)acetyl]piperazine-1-carboxylate CCOC1=CC=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)OC(C)(C)C 2.400 84369796 PUBCHEM:(84369796) 2 365.208 455 7.586 731126413960116761 731117715430715858 4131 +1 1 0.128 0.128 -326.332 1.000 1.000 74.183 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 455 7.588 731126335920895847 731117715506213338 4133 +1 1 0.140 0.140 -185.664 1.000 1.000 63.676 C17H24N2O4 [M + H]+ C17H25N2O4+ OGAKYEQGXIVLBD InChI=1S/C17H24N2O4/c1-3-12-22-15-4-6-16(7-5-15)23-13-17(21)19-10-8-18(9-11-19)14(2)20/h4-7H,3,8-13H2,1-2H3 1-(4-Acetylpiperazin-1-yl)-2-(4-propoxyphenoxy)ethanone CCCOC1=CC=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)C 1.600 112787740 PUBCHEM:(112787740) 2 321.182 455 7.589 731126338697525117 731117715543962078 4134 +1 2 0.266 0.266 -207.529 0.030 0.251 59.831 C16H17FN2O7 [M + K]+ C16H17FKN2O7+ QVOZKOXJXTVHKU InChI=1S/C16H17FN2O7/c1-25-14(20)9-26-15-12(17)6-11(7-13(15)19(23)24)5-10-3-2-4-18(8-10)16(21)22/h5-7H,2-4,8-9H2,1H3,(H,21,22) (3Z)-3-[[3-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methylidene]piperidine-1-carboxylic acid COC(=O)COC1=C(C=C(C=C1F)C=C2CCCN(C2)C(=O)O)[N+](=O)[O-] 1.800 87631316;87631317;68946365;68946366 PUBCHEM:(87631316 87631317 68946365 68946366) 2 407.067 455 7.589 731126429940415271 731117715581710818 4135 +1 1 -Infinity -Infinity -216.517 0.991 0.987 71.488 C9H18N2O9 [M + H]+ C9H19N2O9+ XCANHLFPQJLQEN InChI=1S/C9H18N2O9/c10-8(19)6(17)4(15)2(13)1(12)3(14)5(16)7(18)9(11)20/h1-7,12-18H,(H2,10,19)(H2,11,20) 2,3,4,5,6,7,8-Heptahydroxynonanediamide C(C(C(C(C(=O)N)O)O)O)(C(C(C(C(=O)N)O)O)O)O -6.300 54461674 PUBCHEM:(54461674) 2 299.109 456 7.592 731126345400022953 731117715627848166 4136 +1 1 0.071 0.071 -155.396 1.000 0.999 87.039 C17H27NO2 [M + H]+ C17H28NO2+ TUCWZZDUDUIVHF InChI=1S/C17H27NO2/c1-3-4-5-6-10-18-14(2)15-8-9-16-17(13-15)20-12-7-11-19-16/h8-9,13-14,18H,3-7,10-12H2,1-2H3 N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-1-amine CCCCCCNC(C)C1=CC2=C(C=C1)OCCCO2 4.100 43109435 PUBCHEM:(43109435) 2 278.212 456 7.593 731126340316526485 731117715694957034 4137 +1 1 0.074 0.074 -521.029 1.000 0.998 93.141 C25H35N5O11 [M + Na]+ C25H35N5NaO11+ WSKGVZYQSPPRJM InChI=1S/C25H35N5O11/c1-12(33)27-17-20(35)22(16(11-32)40-24(17)38-2)41-25-21(36)18(19(34)15(10-31)39-25)30-9-14(28-29-30)23(37)26-8-13-6-4-3-5-7-13/h3-7,9,15-22,24-25,31-32,34-36H,8,10-11H2,1-2H3,(H,26,37)(H,27,33) 1-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-N-benzyltriazole-4-carboxamide CC(=O)NC1C(C(C(OC1OC)CO)OC2C(C(C(C(O2)CO)O)N3C=C(N=N3)C(=O)NCC4=CC=CC=C4)O)O -3.000 52944831 PUBCHEM:(52944831);PUBMED 66 604.224 456 7.594 731126391231183067 731117715732705774 4138 +1 1 0.033 0.033 -453.225 1.000 1.000 102.105 C30H34N2O9 [M + H]+ C30H35N2O9+ RQFADURVNPEVIT InChI=1S/C30H34N2O9/c1-14-9-18-22(19(34)10-14)25(36)23-17(24(18)35)3-2-4-20(23)40-27-26(37)30(39)16(11-15-6-8-32-21(31)12-15)5-7-29(13-33,41-27)28(30)38/h2-4,6,9-10,12,16,18,22,26-28,32-34,37-39H,5,7-8,11,13,31H2,1H3 CC1=CC2C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C5(C(CCC(C5O)(O4)CO)CC6=CCNC(=C6)N)O)O 0.300 163162938;163162939 COCONUT:(CNP0465864);SUPERNATURAL:(SN0332276);PUBCHEM:(163162938 163162939) 3145730 567.235 456 7.596 731126596223599551 731117715770454514 4139 +1 1 0.042 0.042 -278.071 1.000 1.000 183.156 C24H36O10 [M + H]+ C24H37O10+ ZQPPJHUOJWNFMW InChI=1S/C24H36O10/c1-13(2)7-20(27)30-10-17-11-31-23(34-21(28)8-14(3)4)22-18(17)9-19(33-16(6)26)24(22,29)12-32-15(5)25/h11,13-14,18-19,22-23,29H,7-10,12H2,1-6H3 Didrovaltrate Acetoxy Hydrin CC(C)CC(=O)OCC1=COC(C2C1CC(C2(COC(=O)C)O)OC(=O)C)OC(=O)CC(C)C 1.800 12821893;12821895;44206088 COCONUT:(CNP0254499);TeroMol:(TKC020357);SUPERNATURAL:(SN0477665);PUBCHEM:(12821893 12821895 44206088);LOTUS:(Q105381631);PUBMED;KNAPSACK:(ZQPPJHUOJWNFMW-UHFFFAOYSA-N) 279969874 485.239 456 7.599 731126348801603530 731117715808203254 4140 +1 2 0.020 0.020 -330.017 0.230 0.479 16.314 C16H21NO5 [M + K]+ C16H21KNO5+ VFZMTIFWRXUVOZ InChI=1S/C16H21NO5/c1-19-10-14(18)17-12-8-21-16-13(9-22-15(12)16)20-7-11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3,(H,17,18) COCC(=O)NC1COC2C1OCC2OCC3=CC=CC=C3 0.300 163170630;73134732;11886490 COCONUT:(CNP0470748);PUBCHEM:(163170630 73134732 11886490) 2097154 346.106 456 7.601 731126440321317819 731117715883700734 4142 +1 1 0.097 0.097 -305.463 1.000 1.000 45.607 C16H21NO5 [M + Na]+ C16H21NNaO5+ IQFZJNCETIGXIO InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-10-12(9-13(17)14(18)19)21-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19) (2S,4S)-1-(tert-butoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid CC(C)(C)OC(=O)N1CC(CC1C(=O)O)OC2=CC=CC=C2 2.600 86310632;53929674;53929675;4712519;74788387;56845566;2756009;2756010 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(86310632 53929674 53929675 4712519 74788387 56845566 2756009 2756010) 67108866 330.132 456 7.603 731126348373784511 731117715967586822 4144 +1 1 0.198 0.198 -230.374 1.000 0.999 47.751 C18H28N2O5 [M + H]+ C18H29N2O5+ WIAZRIBOWSHUDE InChI=1S/C18H28N2O5/c1-5-6-7-9-19-16(21)8-10-20-18(22)13-11-14(23-2)17(25-4)15(12-13)24-3/h11-12H,5-10H2,1-4H3,(H,19,21)(H,20,22) 3,4,5-trimethoxy-N-[3-oxo-3-(pentylamino)propyl]benzamide CCCCCNC(=O)CCNC(=O)C1=CC(=C(C(=C1)OC)OC)OC 2.200 46371223 SUPERNATURAL:(SN0410845);PUBCHEM:(46371223) 1048578 353.208 456 7.603 731126350143780833 731117715925643778 4143 +1 1 0.428 0.882 -157.467 1.000 1.000 72.788 C16H21NO5 [M + H]+ C16H22NO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 308.150 456 7.603 731126349011318742 731117716005335562 4145 +1 1 0.418 0.418 -58.598 1.000 1.000 231.328 C15H22O [M + H]+ C15H23O+ WTOYNNBCKUYIKC InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3 Nootkatone CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C 3.900 58721985;9794438;6553902;6569953;51403815;51403816;7567181;60160663;89256616;1760966;20797;1268142;57483265 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013687 HMDB0303909);TeroMol:(TKC033765 TKC133198);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1268142);SUPERNATURAL:(SN0419673);HSDB:(4674-50-4);MESH:(1268142);FooDB:(FDB014799 FDB029762);PUBCHEM:(58721985 9794438 6553902 6569953 51403815 51403816 7567181 60160663 89256616 1760966 20797 1268142 57483265);COCONUT:(CNP0135408);NORMAN:(NS00013048);METACYC:(CPD-18925);CHEBI:(81377 172457);KEGG:(C17914);DSSTox:(DTXSID20904531 DTXSID8047050);LOTUS:(Q417896 Q104667203);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(WTOYNNBCKUYIKC-UHFFFAOYSA-N) 138511911806 219.175 456 7.604 731126351402072044 731117716047278606 4146 +1 1 0.095 0.095 -150.541 1.000 1.000 44.584 C12H22N4O4 [M + Na]+ C12H22N4NaO4+ FPMXQHMJTYKGNX InChI=1S/C12H22N4O4/c1-9(2)15-19-11(17)13-7-5-6-8-14-12(18)20-16-10(3)4/h5-8H2,1-4H3,(H,13,17)(H,14,18) (propan-2-ylideneamino) N-[4-[(propan-2-ylideneamino)oxycarbonylamino]butyl]carbamate CC(=NOC(=O)NCCCCNC(=O)ON=C(C)C)C 0.800 87261694 PUBCHEM:(87261694) 2 309.153 456 7.604 731126442028399580 731117716085027346 4147 +1 1 0.105 0.105 -154.813 0.995 1.000 88.577 C9H16F2N4O [M + Na]+ C9H16F2N4NaO+ IBDFKJPQTSNHBV InChI=1S/C9H16F2N4O/c1-3-4-15-8(6(16-2)5-13-15)7(14-12)9(10)11/h5,7,9,14H,3-4,12H2,1-2H3 [2,2-Difluoro-1-(4-methoxy-2-propylpyrazol-3-yl)ethyl]hydrazine CCCN1C(=C(C=N1)OC)C(C(F)F)NN 0.600 105265120 PUBCHEM:(105265120) 2 257.119 456 7.606 731126357248931850 731117716122776086 4148 +1 2 0.029 0.029 -368.840 0.270 0.638 16.169 C13H18FNO4 [M + Na]+ C13H18FNNaO4+ HSFWXMXVUGUCRM InChI=1S/C13H18FNO4/c1-13(2,7-16)15-12(17)8-5-10(18-3)11(19-4)6-9(8)14/h5-6,16H,7H2,1-4H3,(H,15,17) 2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzamide CC(C)(CO)NC(=O)C1=CC(=C(C=C1F)OC)OC 1.200 24747218 CHEBI:(92193);PUBCHEM:(24747218);PUBMED 98 294.111 456 7.607 731126444691782684 731117716164719130 4149 +1 1 0.037 0.069 -416.487 1.000 0.999 98.196 C29H32N2O9 [M + H]+ C29H33N2O9+ KETRIXRSPNMILX InChI=1S/C29H32N2O9/c1-15-9-22(33)25(35)26(40-15)18(16-5-6-21(32)23(10-16)36-3)11-24(34)30-12-19-17-7-8-31(2)13-20(17)27(37-4)29-28(19)38-14-39-29/h5-6,9-10,18,32,35H,7-8,11-14H2,1-4H3,(H,30,34) 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-N-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)propanamide CC1=CC(=O)C(=C(O1)C(CC(=O)NCC2=C3C(=C(C4=C2CCN(C4)C)OC)OCO3)C5=CC(=C(C=C5)O)OC)O 2.100 127253851;129603335;129603336 COCONUT:(CNP0207281);SUPERNATURAL:(SN0183674);PUBCHEM:(127253851 129603335 129603336) 3145730 553.218 456 7.607 731126432771570534 731117716202467870 4150 +1 1 0.148 0.148 -143.245 1.000 0.905 129.655 C15H14N2O2 [M + H]+ C15H15N2O2+ FJXRIIFXHCEGGF InChI=1S/C15H14N2O2/c1-19-14-6-4-12(5-7-14)8-10-17-15(18)13-3-2-9-16-11-13/h2-11H,1H3,(H,17,18) N-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide COC1=CC=C(C=C1)C=CNC(=O)C2=CN=CC=C2 2.300 102127186;162853701 COCONUT:(CNP0116368);SUPERNATURAL:(SN0087739);PUBCHEM:(102127186 162853701) 3145730 255.113 457 7.610 731126354384222195 731117716244410914 4151 +1 3 0.058 0.058 -209.141 0.140 0.401 16.218 C17H16F3NO2 [M + H]+ C17H17F3NO2+ PTCGDEVVHUXTMP InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F 4.894 47898 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(47898);SUPERNATURAL:(SN0294464);HSDB:(66332-96-5);MESH:(47898);PUBCHEM:(47898);GNPS:(CCMSLIB00001058353);COCONUT:(CNP0462559);NORMAN:(NS00009245);METACYC:(CPD-15890);CHEBI:(81792);KEGG:(C18502);DSSTox:(DTXSID8024109);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137564003174 324.121 457 7.611 731126357668362262 731117716286353958 4152 +1 1 0.832 0.832 -165.780 1.000 1.000 74.228 C28H30O13 [M + H]+ C28H31O13+ ZQOIASHXMIDXET InChI=1S/C28H30O13/c1-12(29)33-9-20-22(30)23(31)24(32)28(39-20)41-27-21-15(25(40-27)13-2-4-16-18(6-13)37-10-35-16)8-34-26(21)14-3-5-17-19(7-14)38-11-36-17/h2-7,15,20-28,30-32H,8-11H2,1H3 (6-{[3,6-bis(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate CC(=O)OCC1C(C(C(C(O1)OC2C3C(COC3C4=CC5=C(C=C4)OCO5)C(O2)C6=CC7=C(C=C6)OCO7)O)O)O 0.600 162871201;162871202;162871203 COCONUT:(CNP0135787);SUPERNATURAL:(SN0477624);PUBCHEM:(162871201 162871202 162871203) 3145730 575.177 457 7.612 731126448911252601 731117716324102698 4153 +1 1 0.965 0.988 -5.171 1.000 1.000 56.269 C15H12O5 [M + H]+ C15H13O5+ FTVWIRXFELQLPI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 Naringenin C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O 2.400 76973414;76973919;25244584;667495;932;439246 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002670 HMDB0242579);MiMeDB:(MMDBc0000416);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(667495 439246 932);LIPIDMAPS:(LMPK12140001);SUPERNATURAL:(SN0095407);MESH:(932 439246 667495);FooDB:(FDB000678 FDB016687);PUBCHEM:(76973414 76973919 25244584 667495 932 439246);GNPS:(CCMSLIB00003135897 CCMSLIB00000077216 CCMSLIB00003136767);COCONUT:(CNP0218028);NORMAN:(NS00003069 NS00068233);METACYC:(Tocotrienols Naringenin NARINGENIN-CMPD CPD-14042);PLANTCYC:(NARINGENIN-CMPD);CHEBI:(50202 50201 17846 58292);KEGG:(C00509);DSSTox:(DTXSID1022392 DTXSID50274239);LOTUS:(Q27121979 Q57826857 Q418374);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(FTVWIRXFELQLPI-UHFFFAOYSA-N) 141724883326 273.076 457 7.612 731126450291178640 731117716361851438 4154 +1 1 0.673 0.878 -101.770 1.000 1.000 79.919 C20H23NO5 [M + H]+ C20H24NO5+ NDWMTKYDUPKTPL InChI=1S/C20H23NO5/c1-24-17-7-4-15(12-16(17)22)10-11-21-20(23)9-6-14-5-8-18(25-2)19(13-14)26-3/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23) 3-(3,4-dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC)OC)O 3.271 11428275;72957692 COCONUT:(CNP0110955);SUPERNATURAL:(SN0242770);PUBCHEM:(11428275 72957692);LOTUS:(Q105177748 Q105177747) 271581186 358.166 457 7.614 731126366275074101 731117716403794482 4155 +1 1 0.077 0.077 -136.738 1.000 1.000 210.423 C11H10O4 [M + H]+ C11H11O4+ XVCVDNKCUNGTRP InChI=1S/C11H10O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h2-7,12-13H,1H2 ethenyl 3-(3,4-dihydroxyphenyl)prop-2-enoate C=COC(=O)C=CC1=CC(=C(C=C1)O)O 1.905 11127419;71435608 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0224758);HMDB:(HMDB0029775);CHEBI:(174026);SUPERNATURAL:(SN0440924);PUBCHEM:(11127419 71435608);LOTUS:(Q76416688 Q105342794);PUBCHEMANNOTATIONDRUG:(null) 321912874 207.066 457 7.615 731126374089062518 731117716441543222 4156 +1 1 0.425 0.516 -119.693 1.000 0.997 88.149 C17H11NO4 [M + H]+ C17H12NO4+ XJKSCEITFBYOOB InChI=1S/C17H11NO4/c1-22-12-7-10-13-11(18-17(21)15(10)19)6-8-4-2-3-5-9(8)14(13)16(12)20/h2-7,20H,1H3,(H,18,21) 16-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaene-11,12-dione COC1=C(C2=C3C(=C1)C(=O)C(=O)NC3=CC4=CC=CC=C42)O 2.800 163049764 COCONUT:(CNP0332957);SUPERNATURAL:(SN0431822);PUBCHEM:(163049764);LOTUS:(Q105329021) 271581186 294.077 457 7.620 731126401586919751 731117716483486266 4157 +1 1 0.401 0.401 -152.338 0.997 0.833 16.196 C17H11NO4 [M + Na]+ C17H11NNaO4+ QJNXQXPJTKGYLB InChI=1S/C17H11NO4/c1-18-11-5-3-2-4-9(11)14(19)12-13(18)10-6-7-20-15(10)17-16(12)21-8-22-17/h2-7H,8H2,1H3 13-methyl-3,5,8-trioxa-13-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹⁴,¹⁹]icosa-1,6,9,11,14,16,18-heptaen-20-one CN1C2=CC=CC=C2C(=O)C3=C4C(=C5C(=C31)C=CO5)OCO4 3.300 13994698 COCONUT:(CNP0048827);SUPERNATURAL:(SN0307196);PUBCHEM:(13994698);LOTUS:(Q104396995) 271581186 316.059 457 7.621 731126453109751006 731117716521235006 4158 +1 1 0.038 0.038 -657.306 1.000 1.000 80.862 C30H36N2O11 [M + H]+ C30H37N2O11+ LDYSRGYRGVPFMK InChI=1S/C30H37N2O11/c1-16-10-22(35)19-11-17-12-25(29(2,3)42-26(17)18(6-9-33)27(19)41-16)43-40-14-24(37)30(39,28(38)23(36)13-34)15-32-8-5-20-21(32)4-7-31-20/h4-5,7-8,10-11,23-25,28,33-34,36-39H,6,9,12-15H2,1-3H3/q+1 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(C[N+]4=CC=C5C4=CC=N5)(C(C(CO)O)O)O)O)CCO 0.720 SUPERNATURAL:(SN0202860) 1048576 601.241 457 7.622 731126418750012006 731117716563178050 4159 +1 1 0.026 0.026 -389.478 1.000 1.000 168.570 C16H19NO7 [M + H]+ C16H20NO7+ IDXJRCWPTXBTKD InChI=1S/C16H19NO7/c1-9(2)12(19)14(21)17-16(24-4,15(22)23-3)13(20)10-5-7-11(18)8-6-10/h5-9,18H,1-4H3,(H,17,21) Phomarosine B CC(C)C(=O)C(=O)NC(C(=O)C1=CC=C(C=C1)O)(C(=O)OC)OC 1.400 162903032;132608797 COCONUT:(CNP0171271);SUPERNATURAL:(SN0143017);PUBCHEM:(162903032 132608797);LOTUS:(Q104168692 Q105111590) 271581186 338.124 457 7.624 731126410139105765 731117716600926790 4160 +1 1 0.052 0.052 -140.147 0.984 0.218 84.681 C13H15NO2 [M + H]+ C13H16NO2+ RUIYHWPQPDYNHD InChI=1S/C13H15NO2/c1-4-6-12(10-15)8-11(3)9-14-13(16)7-5-2/h4-8,10H,1-2,9H2,3H3/p+1 But-3-enoyl-(4-formyl-2-methylhepta-2,4,6-trienyl)azanide CC(=CC(=CC=C)C=O)CNC(=O)[CH+]C=C 2.100 137083757;137083758 PUBCHEM:(137083757 137083758) 2 218.118 457 7.625 731126375825504399 731117716638675530 4161 +1 1 0.424 0.528 -85.850 1.000 1.000 214.724 C12H16O4 [M + H]+ C12H17O4+ TXWGYXAWALNJBI InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3 Acoramol COC1=CC(=C(C=C1C=CCO)OC)OC 1.851 70682800;54339416;70478787 COCONUT:(CNP0172195);SUPERNATURAL:(SN0362998);PUBCHEM:(70682800 54339416 70478787);LOTUS:(Q105267055 Q105267054);PUBMED:(null) 271581250 225.113 458 7.626 731126395777808655 731117716680618574 4162 +1 1 0.514 0.514 -204.152 1.000 1.000 76.740 C13H15NO4 [M + H]+ C13H16NO4+ SFBOFEWMUYVYDF InChI=1S/C13H15NO4/c1-8(14(3)9(2)15)13(16)10-4-5-11-12(6-10)18-7-17-11/h4-6,8H,7H2,1-3H3 N-[1-(2H-1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylacetamide CC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C(=O)C 1.300 124519301;124519302;91693878 COCONUT:(CNP0295368);NORMAN:(NS00018442);SUPERNATURAL:(SN0343759);PUBCHEM:(124519301 124519302 91693878);DSSTox:(DTXSID201043037) 137442361346 250.108 458 7.626 731126599860061197 731117716718367314 4163 +1 1 0.107 0.107 -173.657 0.999 1.000 77.173 C19H18O7 [M + H]+ C19H19O7+ LQADQZULWADSGL InChI=1S/C19H18O7/c1-8-6-9-12(16(22)17(8)24-3)15(21)13-10(14(9)20)7-11(23-2)18(25-4)19(13)26-5/h6-7,22H,1-5H3 1-hydroxy-2,6,7,8-tetramethoxy-3-methyl-9,10-dihydroanthracene-9,10-dione CC1=CC2=C(C(=C1OC)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)OC 3.300 118253906 COCONUT:(CNP0180352);SUPERNATURAL:(SN0212246);PUBCHEM:(118253906);LOTUS:(Q105155452) 271581186 359.113 458 7.631 731126400618035516 731117716760310358 4164 +1 1 0.172 0.172 -251.908 0.999 0.987 27.377 C16H19NO4 [M + Na]+ C16H19NNaO4+ GVKMKQDOXARLPO InChI=1S/C16H19NO4/c1-3-20-14(18)16(11-8-12-17,15(19)21-4-2)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11H2,1-2H3 1,3-diethyl 2-(2-cyanoethyl)-2-phenylpropanedioate CCOC(=O)C(CCC#N)(C1=CC=CC=C1)C(=O)OCC 2.400 10017046 COCONUT:(CNP0066869);PUBCHEM:(10017046) 2097154 312.121 458 7.634 731126379797510307 731117716802253402 4165 +1 1 0.070 0.071 -669.392 0.999 0.986 32.932 C27H34N2O9 [M + H]+ C27H35N2O9+ XBAMJZTXGWPTRM InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3 Strictosidine COC(=O)C1=COC(C(C1CC2C3=C(CCN2)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O 0.600 101202900;101202901;101289755;135070027;154497529;21123954;101552461;3262516;25200341;10324718;44575751;139249301;161336;12304494;44123291 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0304492);TeroMol:(TKC172994 TKC172995 TKC122768 TKC172996);SUPERNATURAL:(SN0425327);MESH:(161336);FooDB:(FDB031186);PUBCHEM:(101202900 101202901 101289755 135070027 154497529 21123954 101552461 3262516 25200341 10324718 44575751 139249301 161336 12304494 44123291);GNPS:(CCMSLIB00004680055);COCONUT:(CNP0187549);PLANTCYC:(STRICTOSIDINE);CHEBI:(17559 58193 181769);KEGG:(C03470);DSSTox:(DTXSID40943068);LOTUS:(Q2356148 Q105324269 Q105324279 Q105324281 Q104888293 Q105324270);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XBAMJZTXGWPTRM-UHFFFAOYSA-N) 138306261374 531.235 458 7.634 731126408935340482 731117716840002142 4166 +1 1 0.800 0.800 -129.103 1.000 1.000 142.773 C16H19NO4 [M + H]+ C16H20NO4+ JJAUBODXTTWHQD InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3 2.400 11426270;72957035;71461441 COCONUT:(CNP0177996);SUPERNATURAL:(SN0166800);PUBCHEM:(11426270 72957035 71461441);LOTUS:(Q105129502 Q105129500);PUBMED:(null) 271581250 290.139 458 7.635 731126383928899758 731117716886139490 4167 +1 1 0.186 0.186 -101.476 1.000 1.000 265.598 C15H20O4 [M - H2O + H]+ C15H19O3+ UUKUKOWRPZPCIE InChI=1S/C15H20O4/c1-8-6-14-12(10(3)15(18)19-14)7-13(17)11(8)5-4-9(2)16/h10,12,14H,4-7H2,1-3H3 3,7-dimethyl-6-(3-oxobutyl)-2H,3H,3aH,4H,5H,8H,8aH-cyclohepta[b]furan-2,5-dione CC1C2CC(=O)C(=C(CC2OC1=O)C)CCC(=O)C 0.900 85239885;100973510;100973511;10706730 COCONUT:(CNP0380007);TeroMol:(TKC031429);SUPERNATURAL:(SN0380424);PUBCHEM:(85239885 100973510 100973511 10706730);LOTUS:(Q105279390) 279969794 247.133 458 7.635 731126403591797096 731117716928082534 4168 +1 1 0.579 0.651 -167.212 1.000 1.000 149.581 C17H21NO3 [M + H]+ C17H22NO3+ VQJVPZMMHGOHJI InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2,6,8-9,12H,1,3-5,7,10-11,13H2 (4E)-1-Piperidino-5-(1,3-benzodioxol-5-yl)-4-penten-1-one C1CCN(CC1)C(=O)CCC=CC2=CC3=C(C=C2)OCO3 2.900 9814446 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(9814446) 16777218 288.160 458 7.638 731126421778299550 731117717003580014 4170 +1 1 0.098 0.098 -413.943 0.994 0.964 32.473 C24H37NO10 [M + H]+ C24H38NO10+ SIOMCCUENSYTJW InChI=1S/C24H37NO10/c1-6-7-8-9-10-11-12-13-20(30)25-24-23(34-18(5)29)22(33-17(4)28)21(32-16(3)27)19(35-24)14-31-15(2)26/h12-13,19,21-24H,6-11,14H2,1-5H3,(H,25,30) (E)-N-(2-O,3-O,4-O,6-O-Tetraacetyl-beta-D-glucopyranosyl)-2-decenamide CCCCCCCC=CC(=O)NC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 3.100 101018574 PUBCHEM:(101018574) 2 500.250 458 7.639 731126397518444826 731117717041328754 4171 +1 1 0.173 0.173 -218.263 1.000 1.000 20.650 C15H19NO3 [M + Na]+ C15H19NNaO3+ GTOFGNOMRUHITA InChI=1S/C15H19NO3/c1-11(2)7-8-16-15(17)6-4-12-3-5-13-14(9-12)19-10-18-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,16,17) 3-(2H-1,3-benzodioxol-5-yl)-N-(3-methylbutyl)prop-2-enamide CC(C)CCNC(=O)C=CC1=CC2=C(C=C1)OCO2 3.070 2189703;2903996 COCONUT:(CNP0001327);SUPERNATURAL:(SN0114976);PUBCHEM:(2189703 2903996) 3145730 284.126 458 7.640 731126410361403888 731117717167157886 4174 +1 1 0.944 0.944 -47.223 1.000 1.000 57.203 C15H19NO3 [M + H]+ C15H20NO3+ HSNHZGKSAZOEPE InChI=1S/C15H19NO3/c1-19-14-11-12(5-7-13(14)17)6-8-15(18)16-9-3-2-4-10-16/h5-8,11,17H,2-4,9-10H2,1H3 3-(4-hydroxy-3-methoxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=C(C=CC(=C1)C=CC(=O)N2CCCCC2)O 2.566 6450018;3082485;138373827 COCONUT:(CNP0211436);SUPERNATURAL:(SN0134240);MESH:(6450018);PUBCHEM:(6450018 3082485 138373827);LOTUS:(Q105033142 Q105033143);PUBMED:(null) 271581254 262.144 458 7.640 731126600296268835 731117717213295234 4175 +1 1 0.098 0.098 -530.857 0.965 0.984 93.595 C35H45N5O12 [M + H]+ C35H46N5O12+ WQASFQVXOVPCKH InChI=1S/C35H45N5O12/c1-15-10-17-26(29(45)24(15)19(6-9-41)40-34(37)38-2)30(46)27-21(12-20(50-3)18(13-42)25(27)28(17)44)51-33-31(47)32(48)35(49,22(14-43)52-33)7-4-16-5-8-39-23(36)11-16/h5,10-12,19,22,31-33,39,41-43,45,47-49H,4,6-9,13-14,36H2,1-3H3,(H3,37,38,40) CC1=CC2=C(C(=C1C(CCO)NC(=NC)N)O)C(=O)C3=C(C=C(C(=C3C2=O)CO)OC)OC4C(C(C(C(O4)CO)(CCC5=CCNC(=C5)N)O)O)O -0.800 163174307;163174308 COCONUT:(CNP0473059);SUPERNATURAL:(SN0416936);PUBCHEM:(163174307 163174308) 3145730 728.314 458 7.641 731126411992988162 731117717259432582 4176 +1 1 0.573 0.573 -118.737 1.000 1.000 227.384 C20H20O5 [M + H]+ C20H21O5+ OIXPKFRMEUTHOG InChI=1S/C20H20O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,21-22H,1-4H3 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylfuran-2-yl]-2-methoxyphenol CC1=C(OC(=C1C)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC 4.300 165795 COCONUT:(CNP0171943);BloodExposome:(165795);CHEBI:(193019);SUPERNATURAL:(SN0266681);MESH:(165795);PUBCHEM:(165795);DSSTox:(DTXSID70143231);GNPS:(CCMSLIB00000846360);PUBMED:(null) 137446297702 341.139 459 7.649 731126421832825512 731117717297181322 4177 +1 1 0.398 0.398 -94.752 1.000 1.000 250.091 C12H12O4 [M + H]+ C12H13O4+ MXDVZUFGJLQGNX InChI=1S/C12H12O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h6-8H,1-3H3 3-(3,4,5-Trimethoxyphenyl)prop-2-ynal COC1=CC(=CC(=C1OC)OC)C#CC=O 1.927 22609476 PUBCHEM:(22609476);DSSTox:(DTXSID60626902) 137438953474 221.081 459 7.650 731126403428219229 731117717339124366 4178 +1 1 0.175 0.175 -103.550 1.000 1.000 84.996 C11H8O4 [M + H]+ C11H9O4+ XAOGHIKJQRXPHX InChI=1S/C11H8O4/c1-6-2-11(12)15-8-4-10-9(3-7(6)8)13-5-14-10/h2-4H,5H2,1H3 8-methyl-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one CC1=CC(=O)OC2=CC3=C(C=C12)OCO3 1.600 609315 COCONUT:(CNP0187920);SUPERNATURAL:(SN0424972);PUBCHEM:(609315);DSSTox:(DTXSID50346066);LOTUS:(Q72487574);PUBMED:(null) 137710534722 205.050 459 7.653 731126415440706117 731117717376873106 4179 +1 1 0.052 0.052 -425.382 1.000 1.000 58.998 C20H27NO4 [M + H]+ C20H28NO4+ LFYOCZKXTODFDI InChI=1S/C20H27NO4/c1-24-17-8-6-15(13-18(17)25-2)7-9-19(22)21-12-11-20(23)10-4-3-5-16(20)14-21/h6-9,13,16,23H,3-5,10-12,14H2,1-2H3 1-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC 2.700 4366562;6570823;7001833;7965991;162937941;6081403;71964070;1764961 COCONUT:(CNP0208162);SUPERNATURAL:(SN0204420);PUBCHEM:(4366562 6570823 7001833 7965991 162937941 6081403 71964070 1764961) 3145730 346.202 460 7.668 731126422877207245 731117717418816150 4180 +1 1 0.071 0.087 -318.966 1.000 1.000 85.418 C15H19NO2 [M + H]+ C15H20NO2+ LOVBRVYJKCPVSS InChI=1S/C15H19NO2/c1-15(2)9-12(7-13(17)10-15)16-11-5-4-6-14(8-11)18-3/h4-8,16H,9-10H2,1-3H3 3-(3-Methoxyanilino)-5,5-dimethyl-2-cyclohexen-1-one CC1(CC(=CC(=O)C1)NC2=CC(=CC=C2)OC)C 3.000 744717 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(744717);DSSTox:(DTXSID20353545);PUBMED:(null) 137506062402 246.149 460 7.674 731126404795562367 731117717456564890 4181 +1 1 0.103 0.103 -415.690 0.987 0.041 104.917 C22H38N2O10 [M + H]+ C22H39N2O10+ DHBJJAQLTGBEDQ InChI=1S/C22H38N2O10/c1-2-3-4-5-6-7-8-12-18(26)24(34)13-10-9-11-16(20(29)30)23-17(25)14-22(33,21(31)32)15-19(27)28/h16,33-34H,2-15H2,1H3,(H,23,25)(H,27,28)(H,29,30)(H,31,32) Woodybactin D CCCCCCCCCC(=O)N(CCCCC(C(=O)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)O 1.500 156582039 SUPERNATURAL:(SN0065562);PUBCHEM:(156582039);LOTUS:(Q110171090) 269484034 491.258 461 7.677 731126443370576897 731117717494313630 4182 +1 1 0.087 0.087 -226.537 1.000 1.000 131.108 C12H15NO3 [M + H]+ C12H16NO3+ PXXLQQDIFVPNMP InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) 3-(Diethylcarbamoyl)benzoic acid CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O 1.796 155713 NORMAN:(NS00001584);MESH:(155713);PUBCHEM:(155713);DSSTox:(DTXSID30222551);PUBMED:(null) 137439215686 222.113 461 7.680 731126486869704408 731117717607559846 4184 +1 1 0.335 0.642 -207.555 1.000 0.998 59.917 C14H17NO2 [M + H]+ C14H18NO2+ JYEDISZKFNNREA InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3 3-(4-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=CC=C(C=C1)C=CC(=O)N2CCCC2 2.539 773629;773630 COCONUT:(CNP0169357);SUPERNATURAL:(SN0178486);PUBCHEM:(773629 773630);LOTUS:(Q105136948 Q105136947 Q105136946);GNPS:(CCMSLIB00000853011);PUBMED:(null) 271585346 232.134 461 7.686 731126422222895796 731117717649502890 4186 +1 1 0.565 0.565 -395.480 1.000 1.000 50.890 C19H28N2O5 [M + H]+ C19H29N2O5+ YTOYCKPYXYLFJK InChI=1S/C19H28N2O5/c1-3-12-21(13-4-2)19(25)16(10-11-18(23)24)20-17(22)14-26-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H,20,22)(H,23,24) Phoac proglumide CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)COC1=CC=CC=C1 2.400 53462013;126961 MESH:(126961);PUBCHEM:(53462013 126961);DSSTox:(DTXSID60913228);PUBMED:(null) 137438953542 365.208 461 7.690 731126405407930785 731117717695640238 4187 +1 1 0.334 0.334 -97.545 1.000 0.934 46.304 C15H9NO3 [M + H]+ C15H10NO3+ QUPVURNJBGAEQX InChI=1S/C15H9NO3/c16-13-8(7-17)5-6-11-12(13)15(19)10-4-2-1-3-9(10)14(11)18/h1-7H,16H2 1-amino-9,10-dioxo-9,10-dihydroanthracene-2-carbaldehyde C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C=O)N 2.200 22849 COCONUT:(CNP0031315);PUBCHEM:(22849);DSSTox:(DTXSID10213003) 137441050626 252.066 462 7.692 731126420532591250 731117717766943410 4188 +1 1 0.258 0.372 -47.957 1.000 1.000 34.379 C17H14O7 [M + H]+ C17H15O7+ HRGUSFBJBOKSML InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3 Tricin COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 2.209 5281702;46878516 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(5281702);LIPIDMAPS:(LMPK12110873);SUPERNATURAL:(SN0133273);MESH:(5281702);FooDB:(FDB002440 FDB002442 FDB016524 FDB016525 FDB016527 FDB018853);PUBCHEM:(5281702 46878516);COCONUT:(CNP0147465);METACYC:(CPD-12572);PLANTCYC:(CPD-12572);CHEBI:(60016 59979);KEGG:(C10193);DSSTox:(DTXSID20199965);LOTUS:(Q3055452);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(HRGUSFBJBOKSML-UHFFFAOYSA-N) 140449548662 331.082 462 7.693 731126456880430369 731117717804692150 4190 +1 1 0.078 0.078 -130.723 0.780 0.881 32.090 C17H13N5O [M + Na]+ C17H13N5NaO+ SNFMWHUWGFNLRO InChI=1S/C17H13N5O/c18-14-13-16(21-22(14)12-9-5-2-6-10-12)19-15(20-17(13)23)11-7-3-1-4-8-11/h1-10H,18H2,(H,19,20,21,23) 3-amino-2,6-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-one C1=CC=C(C=C1)C2=NC3=NN(C(=C3C(=O)N2)N)C4=CC=CC=C4 2.900 135445582 CHEBI:(190609);PUBCHEM:(135445582);PUBMED 98 326.101 462 7.695 731126423313414872 731117717842440890 4191 +1 1 0.415 0.415 -269.582 1.000 1.000 157.284 C20H25NO5 [M - H2O + H]+ C20H24NO4+ KLPOJDWFOJJRDU InChI=1S/C20H25NO5/c1-4-23-19-13-8-15-16(25-11-24-15)9-14(13)20-6-5-12(22-3)7-17(20)21(2)10-18(20)26-19/h5-6,8-9,12,17-19H,4,7,10-11H2,1-3H3 8Alpha-Ethoxyprecriwelline CCOC1C2=CC3=C(C=C2C45C=CC(CC4N(CC5O1)C)OC)OCO3 2.200 15483834;623748 COCONUT:(CNP0142300);SUPERNATURAL:(SN0188981);PUBCHEM:(15483834 623748);LOTUS:(Q105142751);KNAPSACK:(KLPOJDWFOJJRDU-UHFFFAOYSA-N) 271581202 342.171 462 7.695 731126430267570993 731117717880189630 4192 +1 1 0.062 0.062 -472.999 1.000 0.789 12.544 C20H25NO5 [M + Na]+ C20H25NNaO5+ KDIKNBJFJOYFNY InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22) 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide COC1=C(C=C(C=C1)CCNC(=O)CC2=CC(=C(C=C2)OC)OC)OC 3.000 67318 COCONUT:(CNP0297547);NORMAN:(NS00024514);SUPERNATURAL:(SN0182517);PUBCHEM:(67318);DSSTox:(DTXSID20160857);GNPS:(CCMSLIB00000079967);PUBMED:(null) 137442365506 382.163 462 7.695 731126431957875547 731117717913744066 4193 +1 2 0.059 0.059 -249.797 0.333 0.792 78.500 C12H11ClN2O5S [M + H]+ C12H12ClN2O5S+ ZZUFCTLCJUWOSV InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) 4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl 1.301 118985385;76973673;4739262;68155782;45039317;3440;91390761;49849691;138396132 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0001933);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(3440 23673593 23677938);SUPERNATURAL:(SN0484718);HSDB:(54-31-9);MESH:(3440);FooDB:(FDB000956);PUBCHEM:(118985385 76973673 4739262 68155782 45039317 3440 91390761 49849691 138396132);COCONUT:(CNP0376461);NORMAN:(NS00008630);CHEBI:(47426);KEGG:(C07017);DSSTox:(DTXSID10661989 DTXSID30892798 DTXSID601005079 DTXSID6020648 DTXSID90194528);PUBCHEMANNOTATIONDRUG;PUBMED 138100867950 331.015 462 7.696 731126419110722161 731117717951492806 4194 +1 1 0.183 0.183 -371.209 1.000 0.997 48.973 C17H19NO4 [M + H]+ C17H20NO4+ WTBWEJYHDCSHMT InChI=1S/C17H19NO4/c1-20-14-5-3-13(4-6-14)11-18-17(19)12-22-16-9-7-15(21-2)8-10-16/h3-10H,11-12H2,1-2H3,(H,18,19) N-(4-methoxybenzyl)-2-(4-methoxyphenoxy)acetamide COC1=CC=C(C=C1)CNC(=O)COC2=CC=C(C=C2)OC 2.700 748751 SUPERNATURAL:(SN0419300);PUBCHEM:(748751);DSSTox:(DTXSID70972285);PUBMED:(null) 137440002114 302.139 462 7.696 731126422273227451 731117718031184590 4196 +1 1 0.019 0.019 -358.475 1.000 0.990 60.967 C15H15NO4 [M + H]+ C15H16NO4+ VMENVCZAAQCXDC InChI=1S/C15H15NO4/c1-4-7-16-10(2)13(15(18)19-3)12(14(16)17)9-11-6-5-8-20-11/h4-6,8-9H,1,7H2,2-3H3 methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate CC1=C(C(=CC2=CC=CO2)C(=O)N1CC=C)C(=O)OC 1.600 716086;2270699 CHEBI:(120984);PUBCHEM:(716086 2270699);PUBMED:(null) 98 274.108 462 7.696 731126603479745599 731117717993435850 4195 +1 1 0.185 0.185 -254.751 1.000 1.000 91.258 C15H19NO5 [M + H]+ C15H20NO5+ ZPTWGJWTXJLCIJ InChI=1S/C15H19NO5/c1-19-12-9-11(10-13(20-2)15(12)18)3-4-14(17)16-5-7-21-8-6-16/h3-4,9-10,18H,5-8H2,1-2H3 COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCOCC2 1.000 6445048;209431 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445048 209431) 67108866 294.134 462 7.698 731126414278883886 731117718068933330 4197 +1 1 0.059 0.059 -240.193 1.000 1.000 31.643 C15H23N3O [M + H]+ C15H24N3O+ GPVSXHXJTGPKEB InChI=1S/C15H23N3O/c1-13(12-17-10-6-3-7-11-17)18(14(2)19)15-8-4-5-9-16-15/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3 N-[(2R)-1-piperidin-1-ylpropan-2-yl]-N-pyridin-2-ylacetamide CC(CN1CCCCC1)N(C2=CC=CC=N2)C(=O)C 1.900 131849372;27937 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(131849372 27937);DSSTox:(DTXSID20937122) 137506062338 262.191 462 7.699 731126422772349638 731117718106682070 4198 +1 1 0.741 0.741 -68.505 1.000 1.000 89.983 C16H17NO5 [M + H]+ C16H18NO5+ JJKQRSNEGCOSOC InChI=1S/C16H17NO5/c1-21-12-9-11(10-13(22-2)16(12)20)6-7-15(19)17-8-4-3-5-14(17)18/h3,5-7,9-10,20H,4,8H2,1-2H3 4'-Desmethylpiplartine COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCC=CC2=O 1.700 15463390;145709335;73195532 COCONUT:(CNP0223539);SUPERNATURAL:(SN0167096);PUBCHEM:(15463390 145709335 73195532);LOTUS:(Q105129704 Q105129703);PUBMED:(null);KNAPSACK:(JJKQRSNEGCOSOC-UHFFFAOYSA-N) 271581266 304.119 462 7.699 731126424512985838 731117718144430810 4199 +1 1 0.114 0.114 -410.133 0.999 0.981 24.267 C17H21NO6 [M + Na]+ C17H21NNaO6+ XTOVXHRHPYXTRL InChI=1S/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21) 5-Allyl-2-acetoxy-N-(2-acetoxyethyl)-3-methoxybenzamide CC(=O)OCCNC(=O)C1=C(C(=CC(=C1)CC=C)OC)OC(=O)C 1.900 213594 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(213594);DSSTox:(DTXSID80181285) 137506062338 358.127 462 7.700 731126428266887963 731117718186373854 4200 +1 1 0.606 0.641 -98.540 1.000 1.000 306.115 C11H10O4 [M + H]+ C11H11O4+ CHBBSMUTOCUVDW InChI=1S/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3 7,8-dimethoxy-2H-chromen-2-one COC1=C(C2=C(C=C1)C=CC(=O)O2)OC 1.900 142768 COCONUT:(CNP0290927);BloodExposome:(142768);SUPERNATURAL:(SN0045563);MESH:(142768);PUBCHEM:(142768);DSSTox:(DTXSID70179212);LOTUS:(Q72461386);PUBMED:(null) 137714729030 207.066 462 7.701 731126434860333948 731117718270259942 4202 +1 1 0.123 0.123 -258.966 1.000 1.000 110.635 C18H23NO5 [M + H]+ C18H24NO5+ OVFBZYFOAXRTFI InChI=1S/C18H23NO5/c1-12(2)19(13(3)4)17(20)10-22-18(21)8-6-14-5-7-15-16(9-14)24-11-23-15/h5-9,12-13H,10-11H2,1-4H3 [2-[Di(propan-2-yl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate CC(C)N(C(C)C)C(=O)COC(=O)C=CC1=CC2=C(C=C1)OCO2 3.367 71953868;2556066 PUBCHEM:(71953868 2556066) 2 334.166 462 7.702 731126436500306846 731117718308008682 4203 +1 1 0.392 0.392 -161.244 0.998 0.985 118.577 C17H20N2O7S [M + K]+ C17H20KN2O7S+ LEDFTOJBIHCLPQ InChI=1S/C17H20N2O7S/c1-4-25-16(23)13-9(3)14(17(24)26-5-2)27-15(13)18-10(20)8-19-11(21)6-7-12(19)22/h4-8H2,1-3H3,(H,18,20) Diethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CN2C(=O)CCC2=O 1.800 7819521 PUBCHEM:(7819521) 2 435.062 462 7.704 731126578905318109 731117718349951726 4204 +1 1 0.256 0.284 -544.790 1.000 0.993 37.606 C17H21NO6 [M + H]+ C17H22NO6+ PRCHFZRFFXGVHA InChI=1S/C17H21NO6/c1-10(19)14-15(18(7-8-22-2)17(21)16(14)20)11-5-6-12(23-3)13(9-11)24-4/h5-6,9,15,20H,7-8H2,1-4H3 4-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-2-one CC(=O)C1=C(C(=O)N(C1C2=CC(=C(C=C2)OC)OC)CCOC)O 1.100 7068150;7068151;652689 COCONUT:(CNP0371039);SUPERNATURAL:(SN0292978);PUBCHEM:(7068150 7068151 652689);PUBMED:(null) 3145794 336.145 462 7.704 731126436064099207 731117718387700466 4205 +1 1 0.891 0.891 -125.973 1.000 0.998 41.427 C19H17NO5 [M + H]+ C19H18NO5+ YQKXNEWHNMPIKL InChI=1S/C19H17NO5/c21-19(6-3-13-1-4-15-17(9-13)24-11-22-15)20-8-7-14-2-5-16-18(10-14)25-12-23-16/h1-6,9-10H,7-8,11-12H2,(H,20,21) Dioxamine C1OC2=C(O1)C=C(C=C2)CCNC(=O)C=CC3=CC4=C(C=C3)OCO4 3.200 14237548;69227513 COCONUT:(CNP0212883);SUPERNATURAL:(SN0457524);PUBCHEM:(14237548 69227513);LOTUS:(Q105352262 Q105352263);KNAPSACK:(YQKXNEWHNMPIKL-UHFFFAOYSA-N) 271581202 340.119 462 7.704 731126416292149851 731117718425449206 4206 +1 1 0.040 0.040 -338.342 1.000 1.000 34.480 C15H17NO4 [M + H]+ C15H18NO4+ OCBLUPJLUUEJLO InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3 2-[(R)-alpha-Cyanobenzyl]malonic acid diethyl ester CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC 2.300 658508;1811953;1811954 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(658508 1811953 1811954);DSSTox:(DTXSID20349726);PUBMED:(null) 137506062402 276.124 462 7.705 731126415868525136 731117718471586554 4207 +1 1 0.039 0.039 -271.419 0.972 0.976 49.541 C18H16N4O6 [M + H]+ C18H17N4O6+ FUFOFZFVQXUUAC InChI=1S/C18H16N4O6/c23-17(13-3-1-5-15(11-13)21(25)26)19-7-9-20(10-8-19)18(24)14-4-2-6-16(12-14)22(27)28/h1-6,11-12H,7-10H2 1,4-Bis(3-nitrobenzoyl)piperazine C1CN(CCN1C(=O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C3=CC(=CC=C3)[N+](=O)[O-] 2.000 3123357 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3123357) 67108866 385.114 462 7.706 731126585477792588 731117718509335294 4208 +1 1 0.224 0.224 -155.122 1.000 1.000 163.045 C17H25N [M + H]+ C17H26N+ LNNCEICYEONULV InChI=1S/C17H25N/c1-3-5-6-9-14-10-7-11-17-16(14)13-12-15(18-17)8-4-2/h1,4-6,14-18H,2,7-13H2 5-(pent-2-en-4-yn-1-yl)-2-(prop-2-en-1-yl)-decahydroquinoline C=CCC1CCC2C(CCCC2N1)CC=CC#C 4.300 21672182;21681206;21681207;21762084;21762085;5375665;91733211;608802 COCONUT:(CNP0222280);SUPERNATURAL:(SN0210385);PUBCHEM:(21672182 21681206 21681207 21762084 21762085 5375665 91733211 608802) 3145730 244.206 462 7.707 731126611432146073 731117718551278338 4209 +1 1 0.054 0.054 -606.077 1.000 0.997 38.201 C29H34N6O6 [M + Na]+ C29H34N6NaO6+ GGCQDCNGBGTZME InChI=1S/C29H34N6O6/c1-34-13-5-8-24(34)28(38)35-17-20(32-29(39)31-19-6-4-7-22(15-19)41-3)16-25(35)27(37)33-23(26(30)36)14-18-9-11-21(40-2)12-10-18/h4-13,15,20,23,25H,14,16-17H2,1-3H3,(H2,30,36)(H,33,37)(H2,31,32,39) 3-(4-methoxyphenyl)-2-[(4-{[(3-methoxyphenyl)carbamoyl]amino}-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl)formamido]propanamide CN1C=CC=C1C(=O)N2CC(CC2C(=O)NC(CC3=CC=C(C=C3)OC)C(=O)N)NC(=O)NC4=CC(=CC=C4)OC 1.600 3813843;11882049 COCONUT:(CNP0032289);SUPERNATURAL:(SN0104819);PUBCHEM:(3813843 11882049);PUBMED:(null) 3145794 585.245 462 7.707 731126430728944444 731117718593221382 4210 +1 1 0.084 0.084 -120.882 1.000 1.000 112.605 C11H12O4 [M + H]+ C11H13O4+ XXQUINKHHYKIHJ InChI=1S/C11H12O4/c1-4-7-8(12-2)5-9-11(10(7)13-3)15-6-14-9/h4-5H,1,6H2,2-3H3 5-ethenyl-4,6-dimethoxy-2H-1,3-benzodioxole COC1=C(C(=C2C(=C1)OCO2)OC)C=C 2.500 71401526 COCONUT:(CNP0393221);SUPERNATURAL:(SN0442851);PUBCHEM:(71401526);DSSTox:(DTXSID60822563);LOTUS:(Q82805159) 137710534658 209.081 463 7.709 731126437850872751 731117718677107470 4212 +1 1 0.173 0.173 -287.879 1.000 0.992 51.984 C18H21NO7 [M + Na]+ C18H21NNaO7+ LPZZSIWYPLGRQU InChI=1S/C18H21NO7/c1-2-6-14(20)24-10-13-15(21)16(22)17(23)18(26-13)25-12(9-19)11-7-4-3-5-8-11/h2-8,12-13,15-18,21-23H,10H2,1H3 {6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl but-2-enoate CC=CC(=O)OCC1C(C(C(C(O1)OC(C#N)C2=CC=CC=C2)O)O)O 0.300 163044703;163044704;101634631 COCONUT:(CNP0326569);SUPERNATURAL:(SN0212244);PUBCHEM:(163044703 163044704 101634631);LOTUS:(Q105155451) 271581186 386.122 463 7.709 731126423783176931 731117718714856210 4213 +1 1 0.027 0.027 -784.101 1.000 0.993 37.920 C20H28N2O7 [M + H]+ C20H29N2O7+ JKCOKUNVPWIXQY InChI=1S/C20H28N2O7/c1-10(2)7-13(22-19(27)18(26)15(25)9-21-11(3)23)16-8-12-5-4-6-14(24)17(12)20(28)29-16/h4-6,10,13,15-16,18,24-26H,7-9H2,1-3H3,(H,21,23)(H,22,27) Bacillcoumacin B CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(CNC(=O)C)O)O 1.200 163044656;139584233 COCONUT:(CNP0326510);MiMeDB:(MMDBc0004835);SUPERNATURAL:(SN0167620);PUBCHEM:(163044656 139584233) 1076887554 409.198 463 7.709 731126426819853072 731117718760993558 4214 +1 1 0.171 0.171 -305.859 1.000 1.000 68.976 C18H21NO7 [M + H]+ C18H22NO7+ SQXBIMXUPKOHRS InChI=1S/C18H21NO7/c1-22-13-6-10(7-14(23-2)16(13)24-3)15-11(17(20)25-4)8-19-9-12(15)18(21)26-5/h6-9,15,19H,1-5H3 3,5-dimethyl 4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate COC1=CC(=CC(=C1OC)OC)C2C(=CNC=C2C(=O)OC)C(=O)OC 1.700 607385 COCONUT:(CNP0135526);SUPERNATURAL:(SN0352966);PUBCHEM:(607385);PUBMED:(null) 3145794 364.139 463 7.709 731126420402567815 731117718798742298 4215 +1 1 0.457 0.457 -167.072 1.000 0.333 205.312 C20H20O4 [M + H]+ C20H21O4+ DOKNRILGECSRHN InChI=1S/C20H20O4/c1-11-5-14-7-18-19(24-10-23-18)8-15(14)20(12(11)2)13-3-4-16-17(6-13)22-9-21-16/h3-4,6-8,11-12,20H,5,9-10H2,1-2H3 Cagayanin CC1CC2=CC3=C(C=C2C(C1C)C4=CC5=C(C=C4)OCO5)OCO3 4.900 21769823;14018334;11174729;44254703 COCONUT:(CNP0215526);SUPERNATURAL:(SN0071118);PUBCHEM:(21769823 14018334 11174729 44254703);LOTUS:(Q104986027 Q104396196);PUBMED:(null);KNAPSACK:(DOKNRILGECSRHN-UHFFFAOYSA-N) 271581266 325.144 463 7.710 731126425284737785 731117718844879646 4216 +1 1 0.408 0.408 -124.758 1.000 0.500 200.153 C20H22O5 [M + H]+ C20H23O5+ IBWDIWJSTMGXPR InChI=1S/C20H22O5/c1-13(6-14-2-4-17-19(8-14)24-11-22-17)16(10-21)7-15-3-5-18-20(9-15)25-12-23-18/h2-5,8-9,13,16,21H,6-7,10-12H2,1H3 4-(2H-1,3-benzodioxol-5-yl)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-1-ol CC(CC1=CC2=C(C=C1)OCO2)C(CC3=CC4=C(C=C3)OCO4)CO 4.100 162935674;162935675 COCONUT:(CNP0205778);SUPERNATURAL:(SN0141437);PUBCHEM:(162935674 162935675);LOTUS:(Q105110798) 271581186 343.155 463 7.711 731126446717631549 731117718886822690 4217 +1 1 0.010 0.010 -505.973 0.999 0.999 39.783 C29H34N2O8 [M + H]+ C29H35N2O8+ SZNJLZSXOGIOOZ InChI=1S/C29H34N2O8/c1-34-24-6-5-19(11-25(24)35-2)7-9-30-29(33)18-39-28-17-38-22(14-23(28)32)16-31-10-8-20-12-26(36-3)27(37-4)13-21(20)15-31/h5-6,11-14,17H,7-10,15-16,18H2,1-4H3,(H,30,33) 2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide COC1=C(C=C(C=C1)CCNC(=O)COC2=COC(=CC2=O)CN3CCC4=CC(=C(C=C4C3)OC)OC)OC 2.900 51052152 COCONUT:(CNP0397872);SUPERNATURAL:(SN0359510);PUBCHEM:(51052152) 3145730 539.240 463 7.712 731126462806981999 731117718924571430 4218 +1 4 0.326 0.326 -397.505 0.133 0.052 28.917 C19H25NO8 [M + Na]+ C19H25NNaO8+ RHHNTCYTVQANIZ InChI=1S/C19H25NO8/c1-11(22)20-16-18(27-13(3)24)17(26-12(2)23)15(9-21)28-19(16)25-10-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3,(H,20,22) [(3S,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)OC(=O)C)OC(=O)C 0.000 4332273;124801833;124801834;124801836;124801839;23765177;14238633;7177851;7177853;131700361;46780682;46783489;11784224;11888653;11888654;11888655;11888656 SUPERNATURAL:(SN0325355);PUBCHEM:(4332273 124801833 124801834 124801836 124801839 23765177 14238633 7177851 7177853 131700361 46780682 46783489 11784224 11888653 11888654 11888655 11888656);PUBMED:(null) 1048642 418.148 463 7.716 731126431496502099 731117718966514474 4219 +1 1 0.014 0.014 -485.119 1.000 0.999 98.738 C29H32N2O8 [M + H]+ C29H33N2O8+ KLDQQRRNTIORNP InChI=1S/C29H32N2O8/c1-36-19-7-8-21(25(11-19)37-2)22(12-27(34)38-3)29-28(35)24(32)10-20(39-29)16-30-13-17-9-18(15-30)23-5-4-6-26(33)31(23)14-17/h4-8,10-11,17-18,22,35H,9,12-16H2,1-3H3 methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-({6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}methyl)-4H-pyran-2-yl]propanoate COC1=CC(=C(C=C1)C(CC(=O)OC)C2=C(C(=O)C=C(O2)CN3CC4CC(C3)C5=CC=CC(=O)N5C4)O)OC 1.700 154808863;102565059;163089644;100003857;100003861;100627678;100627696 COCONUT:(CNP0406981);SUPERNATURAL:(SN0188624);PUBCHEM:(154808863 102565059 163089644 100003857 100003861 100627678 100627696) 3145730 537.224 463 7.719 731126458377796919 731117719004263214 4220 +1 3 0.061 0.061 -250.312 0.106 0.103 35.947 C17H34N6O5 [M + K]+ C17H34KN6O5+ DNUSZQPRUGOWAT InChI=1S/C17H34N6O5/c1-10(2)7-13(23-16(27)11(19)9-24)17(28)21-8-14(25)22-12(15(20)26)5-3-4-6-18/h10-13,24H,3-9,18-19H2,1-2H3,(H2,20,26)(H,21,28)(H,22,25)(H,23,27) H-Ser-Leu-Gly-Lys-NH2 CC(C)CC(C(=O)NCC(=O)NC(CCCCN)C(=O)N)NC(=O)C(CO)N -2.500 154815513 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(154815513) 16777218 441.224 463 7.720 731126443290885110 731117719042011954 4221 +1 1 0.039 0.039 -663.503 1.000 0.996 31.284 C30H36N2O9 [M + H]+ C30H37N2O9+ TVMGYIUFRACTJD InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35) Splenocin G CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3 5.700 42626143;74828575 COCONUT:(CNP0113211);SUPERNATURAL:(SN0361127);PUBCHEM:(42626143 74828575);LOTUS:(Q75069398);PUBMED:(null) 271581250 569.250 464 7.726 731126441839655889 731117719079760694 4222 +1 1 0.234 0.234 -168.489 1.000 1.000 182.974 C12H12O4 [M + H]+ C12H13O4+ QOFZRNWPYIECJZ InChI=1S/C12H12O4/c1-14-10-7-9(3-2-4-13)8-11-12(10)16-6-5-15-11/h2-4,7-8H,5-6H2,1H3 3-(5-Methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enal COC1=CC(=CC2=C1OCCO2)C=CC=O 1.500 137943622;79330680 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(137943622 79330680) 67108866 221.081 464 7.729 731126447246113880 731117719193006914 4225 +1 1 0.054 0.054 -411.612 0.616 0.464 68.129 C24H32N6O9 [M + Na]+ C24H32N6NaO9+ KEUWHNDOVBVMAP InChI=1S/C24H32N6O9/c1-13(25-19(31)10-11-20(32)33)21(34)27-15(3)24(37)29-12-4-5-18(29)23(36)26-14(2)22(35)28-16-6-8-17(9-7-16)30(38)39/h6-9,13-15,18H,4-5,10-12H2,1-3H3,(H5-,25,26,27,28,31,32,33,34,35,36,38,39)/p+1 Suc-Ala-Ala-Pro-Ala-Unk CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC2=CC=C(C=C2)[N+](=O)O)NC(=O)CCC(=O)O 0.298 102120416 PUBCHEM:(102120416);PUBCHEMANNOTATIONDRUG 33554434 571.215 464 7.730 731126480163012226 731117719310447438 4228 +1 1 0.618 0.618 -127.494 1.000 1.000 65.402 C18H23NO6 [M + H]+ C18H24NO6+ FWDZGIKARBSCIK InChI=1S/C18H23NO6/c1-22-14-10-13(11-15(23-2)18(14)24-3)6-7-17(21)25-12-16(20)19-8-4-5-9-19/h6-7,10-11H,4-5,8-9,12H2,1-3H3 (2-Oxo-2-pyrrolidin-1-ylethyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC(=O)N2CCCC2 2.100 72095199;2534438 PUBCHEM:(72095199 2534438);PUBMED:(null) 66 350.160 464 7.730 731126448407936109 731117719268504394 4227 +1 1 0.512 0.512 -195.522 0.999 0.998 42.094 C16H19NO3 [M + H]+ C16H20NO3+ XZTCTKKANUDQCW InChI=1S/C16H19NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h2,6-8,11H,1,3-5,9-10,12H2 45-Dihydropiperyline C1CCN(C1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3 2.700 85433734;12073743 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0366352);HMDB:(HMDB0038834);CHEBI:(173943);SUPERNATURAL:(SN0444464);FooDB:(FDB018269);PUBCHEM:(85433734 12073743);DSSTox:(DTXSID301318972);LOTUS:(Q104201490 Q76422670);PUBCHEMANNOTATIONDRUG:(null) 138297737258 274.144 464 7.731 731126464354680190 731117719348196178 4229 +1 1 0.036 0.036 -575.482 0.996 0.403 48.935 C17H22FN3O4 [M + H]+ C17H23FN3O4+ LEYGMNHWBOVNLD InChI=1S/C17H22FN3O4/c1-21(2)16(23)9-13-6-7-14(15(10-22)25-13)20-17(24)19-12-5-3-4-11(18)8-12/h3-8,13-15,22H,9-10H2,1-2H3,(H2,19,20,24) 2-[(2S,3R,6R)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide CN(C)C(=O)CC1C=CC(C(O1)CO)NC(=O)NC2=CC(=CC=C2)F 0.500 54640189;54640190;54640191;54640192;54640193;54640194;54640195;54640196 CHEBI:(118283 123808 124312 118256 124073 118450 118502 124422);PUBCHEM:(54640189 54640190 54640191 54640192 54640193 54640194 54640195 54640196) 34 352.166 464 7.733 731126436097653651 731117719385944918 4230 +1 1 0.077 0.077 -306.871 0.907 0.319 22.538 C17H19NO5 [M + Na]+ C17H19NNaO5+ VABYUUZNAVQNPG InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 Piplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O 2.100 637858;643764;442653 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030341);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637858);SUPERNATURAL:(SN0384788);MESH:(637858);PUBCHEM:(637858 643764 442653);GNPS:(CCMSLIB00000085410);COCONUT:(CNP0375642);CHEBI:(8241 92424);KEGG:(C10166);DSSTox:(DTXSID801029762);LOTUS:(Q7197361 Q27164161 Q105282615);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VABYUUZNAVQNPG-UHFFFAOYSA-N) 137832173950 340.116 464 7.733 731126468737727936 731117719427887962 4231 +1 1 0.193 0.533 -225.222 1.000 1.000 116.042 C16H21NO4 [M + H]+ C16H22NO4+ TYFKYDTUEMTUNY InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3 1-(pyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2 2.200 808227;2288517;121169 COCONUT:(CNP0261213);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0363288);PUBCHEM:(808227 2288517 121169);LOTUS:(Q105267283 Q105267284 Q105267285);PUBMED:(null) 338690114 292.155 464 7.733 731126452283473096 731117719469831006 4232 +1 1 0.032 0.032 -798.848 1.000 1.000 97.267 C32H35ClN2O4 [M + Na]+ C32H35ClN2NaO4+ XVXNJUKXGMYQSQ InChI=1S/C32H35ClN2O4/c1-19-24(12-13-29(36)34-17-22-6-5-15-35-14-4-3-7-28(22)35)32(37)39-31-20(2)30-26(16-25(19)31)27(18-38-30)21-8-10-23(33)11-9-21/h8-11,16,18,22,28H,3-7,12-15,17H2,1-2H3,(H,34,36) 3-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]-N-[(octahydro-1H-quinolizin-1-yl)methyl]propanamide CC1=C(C(=O)OC2=C(C3=C(C=C12)C(=CO3)C4=CC=C(C=C4)Cl)C)CCC(=O)NCC5CCCN6C5CCCC6 6.100 75465356;97961363;99796941;99796943;71754445 COCONUT:(CNP0305258);SUPERNATURAL:(SN0441524);PUBCHEM:(75465356 97961363 99796941 99796943 71754445) 3145730 569.217 464 7.733 731127240082823287 731117719511774050 4233 +1 1 0.059 0.069 -590.926 0.999 0.987 36.185 C27H34N2O9 [M + H]+ C27H35N2O9+ XBAMJZTXGWPTRM InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3 Strictosidine COC(=O)C1=COC(C(C1CC2C3=C(CCN2)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O 0.600 101202900;101202901;101289755;135070027;154497529;21123954;101552461;3262516;25200341;10324718;44575751;139249301;161336;12304494;44123291 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0304492);TeroMol:(TKC172994 TKC172995 TKC122768 TKC172996);SUPERNATURAL:(SN0425327);MESH:(161336);FooDB:(FDB031186);PUBCHEM:(101202900 101202901 101289755 135070027 154497529 21123954 101552461 3262516 25200341 10324718 44575751 139249301 161336 12304494 44123291);GNPS:(CCMSLIB00004680055);COCONUT:(CNP0187549);PLANTCYC:(STRICTOSIDINE);CHEBI:(17559 58193 181769);KEGG:(C03470);DSSTox:(DTXSID40943068);LOTUS:(Q2356148 Q105324269 Q105324279 Q105324281 Q104888293 Q105324270);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(XBAMJZTXGWPTRM-UHFFFAOYSA-N) 138306261374 531.234 464 7.733 731126612375864489 731117719553717094 4234 +1 1 0.166 0.166 -208.858 1.000 1.000 89.165 C14H17NO4 [M + H]+ C14H18NO4+ VDPCCMFCJXGJPS InChI=1S/C14H17NO4/c1-10(8-17-2)15-14(16)6-4-11-3-5-12-13(7-11)19-9-18-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) 3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide CC(COC)NC(=O)C=CC1=CC2=C(C=C1)OCO2 1.863 7111685;7111686;5731300;2905553 SUPERNATURAL:(SN0387476);PUBCHEM:(7111685 7111686 5731300 2905553) 1048578 264.123 464 7.734 731126436697439145 731117719591465834 4235 +1 1 0.046 0.046 -313.337 1.000 0.992 51.455 C14H17NO4 [M + Na]+ C14H17NNaO4+ VDPCCMFCJXGJPS InChI=1S/C14H17NO4/c1-10(8-17-2)15-14(16)6-4-11-3-5-12-13(7-11)19-9-18-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) 3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide CC(COC)NC(=O)C=CC1=CC2=C(C=C1)OCO2 1.863 7111685;7111686;5731300;2905553 SUPERNATURAL:(SN0387476);PUBCHEM:(7111685 7111686 5731300 2905553) 1048578 286.106 464 7.734 731126441449585605 731117719629214574 4236 +1 1 0.139 0.139 -385.706 1.000 0.999 44.310 C28H32N2O8 [M + Na]+ C28H32N2NaO8+ XZSDLFXSNAEORV InChI=1S/C28H32N2O8/c1-33-21-11-19(12-22(34-2)25(21)37-5)27(31)29-15-17-8-7-9-18(10-17)16-30-28(32)20-13-23(35-3)26(38-6)24(14-20)36-4/h7-14H,15-16H2,1-6H3,(H,29,31)(H,30,32) N,N'-(benzene-1,3-diyldimethanediyl)bis(3,4,5-trimethoxybenzamide) COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=CC(=CC=C2)CNC(=O)C3=CC(=C(C(=C3)OC)OC)OC 3.300 2841788 SUPERNATURAL:(SN0444424);PUBCHEM:(2841788);PUBMED:(null) 1048642 547.206 464 7.734 731126477487046206 731117719704712054 4238 +1 1 0.025 0.025 -372.445 1.000 1.000 114.334 C28H32N2O8 [M + H]+ C28H33N2O8+ XZSDLFXSNAEORV InChI=1S/C28H32N2O8/c1-33-21-11-19(12-22(34-2)25(21)37-5)27(31)29-15-17-8-7-9-18(10-17)16-30-28(32)20-13-23(35-3)26(38-6)24(14-20)36-4/h7-14H,15-16H2,1-6H3,(H,29,31)(H,30,32) N,N'-(benzene-1,3-diyldimethanediyl)bis(3,4,5-trimethoxybenzamide) COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=CC(=CC=C2)CNC(=O)C3=CC(=C(C(=C3)OC)OC)OC 3.300 2841788 SUPERNATURAL:(SN0444424);PUBCHEM:(2841788);PUBMED:(null) 1048642 525.224 464 7.734 731126527759974552 731117719666963314 4237 +1 1 0.086 0.086 -80.216 1.000 1.000 166.662 C15H24O [M - H2O + H]+ C15H23+ VJBVZYOKPWWGLN InChI=1S/C15H24O/c1-6-14(4)10-8-12-15(5,16)11-7-9-13(2)3/h6,8-10,12,16H,1,7,11H2,2-5H3 2,6,10-trimethyldodeca-2,7,9,11-tetraen-6-ol CC(=CCCC(C)(C=CC=C(C)C=C)O)C 4.600 15775085;162917792;162917793;91691360;54394644;11117576 COCONUT:(CNP0187132);TeroMol:(TKC172933 TKC034519);SUPERNATURAL:(SN0391670);PUBCHEM:(15775085 162917792 162917793 91691360 54394644 11117576);LOTUS:(Q105287150 Q105287152 Q105287153);PUBMED:(null) 279969858 203.180 464 7.736 731126443836144663 731117719742460794 4239 +1 1 0.386 0.386 -241.424 1.000 1.000 35.748 C15H17NO5 [M + Na]+ C15H17NNaO5+ OPHMLRZIEGJAIR InChI=1S/C15H17NO5/c1-20-12-7-10-3-5-16(6-4-15(18)19)14(17)9-11(10)8-13(12)21-2/h3,5,7-8H,4,6,9H2,1-2H3,(H,18,19) 3-(7,8-dimethoxy-2-oxo-2,3-dihydro-1H-3-benzazepin-3-yl)propanoic acid COC1=C(C=C2C=CN(C(=O)CC2=C1)CCC(=O)O)OC 0.900 91823707 COCONUT:(CNP0312918);SUPERNATURAL:(SN0271619);PUBCHEM:(91823707) 3145730 314.100 464 7.738 731126454317710569 731117719780209534 4240 +1 1 0.067 0.067 -464.509 1.000 0.999 90.132 C30H32N2O10 [M + H]+ C30H33N2O10+ HKVVCKDVKHJCGP InChI=1S/C30H32N2O10/c1-3-15-18(40-2)10-19(41-30-29(39)28(38)26(36)20(12-33)42-30)24-23(15)25(35)16-8-14(9-17(34)22(16)27(24)37)5-4-13-6-7-21(31)32-11-13/h6-11,20,26,28-30,33-34,36,38-39H,3-5,12H2,1-2H3,(H2,31,32) 7-[2-(6-aminopyridin-3-yl)ethyl]-1-ethyl-5-hydroxy-2-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione CCC1=C2C(=C(C=C1OC)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CCC5=CN=C(C=C5)N 2.500 162811773;162811774 COCONUT:(CNP0062538);SUPERNATURAL:(SN0128439);PUBCHEM:(162811773 162811774) 3145730 581.214 464 7.738 731126577647026878 731117719822152578 4241 +1 1 0.241 0.241 -225.170 1.000 0.984 36.925 C17H17NO3 [M + H]+ C17H18NO3+ YCSMIPXQNWXSAJ InChI=1S/C17H17NO3/c1-20-15-8-3-13(4-9-15)5-12-17(19)18-14-6-10-16(21-2)11-7-14/h3-12H,1-2H3,(H,18,19) N,3-bis(4-methoxyphenyl)prop-2-enamide COC1=CC=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)OC 3.388 668249;668250 SUPERNATURAL:(SN0446775);PUBCHEM:(668249 668250);DSSTox:(DTXSID00349906) 137440002050 284.129 464 7.739 731126446939929677 731117719901844362 4243 +1 1 0.234 0.234 -149.388 1.000 1.000 95.148 C15H17NO5 [M + H]+ C15H18NO5+ VFFKBMBHXIQRTF InChI=1S/C15H17NO5/c1-5-13(17)16-14(18)7-6-10-8-11(19-2)15(21-4)12(9-10)20-3/h5-9H,1H2,2-4H3,(H,16,17,18) (E)-N-prop-2-enoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide COC1=CC(=CC(=C1OC)OC)C=CC(=O)NC(=O)C=C 1.900 118723926 PUBCHEM:(118723926);PUBMED:(null) 66 292.119 464 7.739 731126443433491466 731117719943787406 4244 +1 1 0.042 0.042 -243.187 0.997 1.000 94.369 C11H18N4O4 [M + Na]+ C11H18N4NaO4+ GAZGHCHCYRSPIV InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3 Morinidazole CC1=NC=C(N1CC(CN2CCOCC2)O)[N+](=O)[O-] 0.175 102486242;92044393;11644726 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0254886);BloodExposome:(11644726 92044393);MESH:(11644726);PUBCHEM:(102486242 92044393 11644726);DSSTox:(DTXSID201031280);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493479502 293.122 464 7.740 731126581853913855 731117719981536146 4245 +1 1 0.591 0.591 -30.449 1.000 1.000 54.191 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 465 7.745 731126448386964579 731117720019284886 4246 +1 1 0.780 0.884 -36.846 1.000 1.000 43.184 C16H12O6 [M + H]+ C16H13O6+ SCZVLDHREVKTSH InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 Chryseriol COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O 2.222 5280666;25203524;71314865 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030667);BloodExposome:(5280666);LIPIDMAPS:(LMPK12110799);SUPERNATURAL:(SN0342133);MESH:(5280666);FooDB:(FDB002579 FDB016516 FDB018385 FDB019118);PUBCHEM:(5280666 25203524 71314865);GNPS:(CCMSLIB00003138350 CCMSLIB00000081299);COCONUT:(CNP0223782);NORMAN:(NS00031865);METACYC:(574-TRIHYDROXY-3-METHOXYFLAVONE CHLOROPHYLL-A);PLANTCYC:(574-TRIHYDROXY-3-METHOXYFLAVONE);CHEBI:(57799 16514);KEGG:(C04293);DSSTox:(DTXSID60197687);LOTUS:(Q2967432);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SCZVLDHREVKTSH-UHFFFAOYSA-N) 140449814910 301.071 465 7.749 731126444909886503 731117720057033626 4247 +1 1 0.091 0.091 -234.914 1.000 1.000 132.401 C16H23NO5 [M + H]+ C16H24NO5+ RAAQEDBVHVGGAB InChI=1S/C16H23NO5/c1-4-20-13-9-12(16(18)17-7-8-19-11-17)10-14(21-5-2)15(13)22-6-3/h9-10H,4-8,11H2,1-3H3 Ketone, 3-oxazolidinyl 3,4,5-triethoxyphenyl CCOC1=CC(=CC(=C1OCC)OCC)C(=O)N2CCOC2 2.100 39847 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(39847);DSSTox:(DTXSID60198957) 137506062338 310.166 465 7.755 731126449301322885 731117720098976670 4248 +1 1 0.097 0.097 -457.065 0.999 0.992 42.955 C26H31NO7 [M + H]+ C26H32NO7+ GRGBRUWUFWKXFY InChI=1S/C26H31NO7/c1-6-33-21-14-17(7-9-19(21)28)23-22(25(30)26(31)27(23)11-12-32-5)24(29)18-8-10-20(16(4)13-18)34-15(2)3/h7-10,13-15,23,28-29H,6,11-12H2,1-5H3 (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCOC)O 3.900 4463484;16429254;6116642;40928094;40928095;98346037;98346039 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4463484 16429254 6116642 40928094 40928095 98346037 98346039) 67108866 470.218 465 7.755 731126584559239990 731117720136725410 4249 +1 1 0.091 0.091 -284.125 1.000 1.000 149.164 C23H31NO3 [M + H]+ C23H32NO3+ ZNJJGGVTHHJCRN InChI=1S/C23H31NO3/c1-2-3-4-5-6-7-8-12-19-26-21-17-15-20(16-18-21)24-23(25)27-22-13-10-9-11-14-22/h9-11,13-18H,2-8,12,19H2,1H3,(H,24,25) Phenyl 4-(decyloxy)phenylcarbamate CCCCCCCCCCOC1=CC=C(C=C1)NC(=O)OC2=CC=CC=C2 7.295 20872829 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(20872829);PUBMED:(null) 16777282 370.238 465 7.757 731126630902105504 731117720174474150 4250 +1 2 0.056 0.056 -323.632 0.035 0.283 31.933 C21H38O10 [M + H]+ C21H39O10+ BHWSFNSRHUHRIJ InChI=1S/C21H38O10/c1-19(2,27)10-4-5-21(29,12-7-14(23)20(3,28)11(12)6-10)9-30-18-17(26)16(25)15(24)13(8-22)31-18/h10-18,22-29H,4-9H2,1-3H3 2-(hydroxymethyl)-6-{[1,2,4-trihydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-decahydroazulen-4-yl]methoxy}oxane-3,4,5-triol CC1(C2CC(CCC(C2CC1O)(COC3C(C(C(C(O3)CO)O)O)O)O)C(C)(C)O)O -2.200 163078431;163078432 COCONUT:(CNP0381914);TeroMol:(TKC201260);SUPERNATURAL:(SN0025970);PUBCHEM:(163078431 163078432) 11534338 451.253 465 7.758 731126450760940711 731117720216417194 4251 +1 1 0.145 0.145 -327.228 1.000 1.000 52.193 C18H28N2O4 [M + H]+ C18H29N2O4+ WZYWQNAHTWJGQZ InChI=1S/C18H28N2O4/c1-17(2,3)19-15(21)11-23-13-7-9-14(10-8-13)24-12-16(22)20-18(4,5)6/h7-10H,11-12H2,1-6H3,(H,19,21)(H,20,22) Acetamide, 2,2'-(1,4-phenylenebis(oxy))bis(N-(1,1-dimethylethyl)- CC(C)(C)NC(=O)COC1=CC=C(C=C1)OCC(=O)NC(C)(C)C 2.500 218936 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(218936);DSSTox:(DTXSID10194282) 137506062338 337.213 465 7.758 731126451092290738 731117720258360238 4252 +1 1 0.313 0.313 -85.723 1.000 0.998 69.671 C22H28O7 [M + Na]+ C22H28NaO7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 427.174 466 7.761 731126450618334363 731117720296108978 4253 +1 4 0.121 0.121 -175.776 0.019 0.002 16.411 C22H28O7 [M + K]+ C22H28KO7+ HCWDKPVRROTHBJ InChI=1S/C22H28O7/c1-7-11(2)21(25)28-17-10-13(4)16(24)9-8-12(3)19(27-15(6)23)20-18(17)14(5)22(26)29-20/h7-8,16-20,24H,4-5,9-10H2,1-3,6H3 11-(acetyloxy)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,6H,7H,8H,11H,11aH-cyclodeca[b]furan-4-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1CC(=C)C(CC=C(C(C2C1C(=C)C(=O)O2)OC(=O)C)C)O 2.200 162852555;162852556 COCONUT:(CNP0115054);TeroMol:(TKC162426);SUPERNATURAL:(SN0122170);PUBCHEM:(162852555 162852556) 11534338 443.148 466 7.762 731126455596973325 731117720379995066 4255 +1 1 0.181 0.181 -119.950 1.000 1.000 59.068 C13H19NO2 [M + H]+ C13H20NO2+ RHTPQLQOEZCYEO InChI=1S/C13H19NO2/c1-10-7-12(8-11(2)13(10)15)9-14-3-5-16-6-4-14/h7-8,15H,3-6,9H2,1-2H3 2,6-Dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol CC1=CC(=CC(=C1O)C)CN2CCOCC2 1.800 2502719;2502720 PUBCHEM:(2502719 2502720);DSSTox:(DTXSID00368839) 137438953474 222.149 466 7.762 731126528292651182 731117720338052022 4254 +1 1 0.169 0.169 -302.382 1.000 0.994 70.496 C32H31N3O5 [M + H]+ C32H32N3O5+ STAAZPAFTUYRPU InChI=1S/C32H31N3O5/c1-21-4-17-28(29(18-21)34-31(37)20-23-7-15-27(40-3)16-8-23)35-32(38)24-9-11-25(12-10-24)33-30(36)19-22-5-13-26(39-2)14-6-22/h4-18H,19-20H2,1-3H3,(H,33,36)(H,34,37)(H,35,38) 4-{[(4-methoxyphenyl)acetyl]amino}-N-(2-{[(4-methoxyphenyl)acetyl]amino}-4-methylphenyl)benzamide CC1=CC(=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)OC)NC(=O)CC4=CC=C(C=C4)OC 4.600 16488672 PUBCHEM:(16488672) 2 538.234 466 7.763 731126452866481363 731117720417743806 4256 +1 1 0.491 0.491 -111.949 1.000 1.000 86.945 C15H21NO4 [M + H]+ C15H22NO4+ RYWILSXDGUAASU InChI=1S/C15H21NO4/c1-5-16(6-2)14(17)8-7-11-9-12(19-3)15(18)13(10-11)20-4/h7-10,18H,5-6H2,1-4H3 (E)-N,N-Diethyl-3-(3,5-dimethoxy-4-hydroxyphenyl)acrylamide CCN(CC)C(=O)C=CC1=CC(=C(C(=C1)OC)O)OC 2.100 122234979 PUBCHEM:(122234979) 2 280.155 466 7.764 731126451952123069 731117720455492546 4257 +1 1 0.114 0.114 -452.568 1.000 1.000 61.085 C30H39NO13 [M + H]+ C30H40NO13+ LNLYBDYLAJLSKI InChI=1S/C30H39NO13/c1-41-27(38)22-16-42-28(44-29-25(35)30(39,40)24(34)23(15-33)43-29)21(12-17-5-3-2-4-6-17)20(22)8-7-18-11-19(26(36)37)14-31(13-18)9-10-32/h7-8,11-14,16,20-21,23-25,28-29,32-35,39-40H,2-6,9-10,15H2,1H3/p+1 COC(=O)C1=COC(C(C1C=CC2=CC(=C[N+](=C2)CCO)C(=O)O)C=C3CCCCC3)OC4C(C(C(C(O4)CO)O)(O)O)O 0.593 TeroMol:(TKC164039 TKC164038) 8388608 622.250 466 7.765 731126459082440002 731117720497435590 4258 +1 1 0.359 0.359 -223.133 1.000 1.000 87.952 C17H19NO5 [M + H]+ C17H20NO5+ LUPVYLXDMAVPDR InChI=1S/C17H19NO5/c1-11(2)16(17(20)21)18-15(19)6-4-3-5-12-7-8-13-14(9-12)23-10-22-13/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21) Piperoyl-L-Valine CC(C)C(C(=O)O)NC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.000 49863304;44149074;24847652 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(49863304 44149074 24847652);PUBMED:(null) 67108930 318.134 466 7.765 731126458163887404 731117720539378634 4259 +1 2 0.835 0.835 -189.596 0.251 0.464 148.130 C30H40O13 [M + H3N + H]+ C30H44NO13+ HXYWTHKMGYZWGQ InChI=1S/C30H40O13/c1-29-12-41-27(30(29,2)13-40-26(29)14-7-16(36-3)21(32)17(8-14)37-4)15-9-18(38-5)25(19(10-15)39-6)43-28-24(35)23(34)22(33)20(11-31)42-28/h7-10,20,22-24,26-28,31-35H,11-13H2,1-6H3 (+)-Syringaresinolglucoside CC12COC(C1(COC2C3=CC(=C(C(=C3)OC)O)OC)C)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC 1.200 73346586 PUBCHEM:(73346586);PUBMED:(null) 66 626.282 466 7.766 731126511175696366 731117720581321678 4260 +1 1 0.036 0.092 -292.810 1.000 0.999 51.839 C30H40O13 [M + Na]+ C30H40NaO13+ CQJZSGNCDIJTLR InChI=1S/C30H40O13/c1-4-5-10-41-24(34)9-7-17-12-19(18-11-16(6-8-23(32)33)13-20(39-2)25(18)35)29(21(14-17)40-3)43-30-28(38)27(37)26(36)22(15-31)42-30/h11-14,22,26-28,30-31,35-38H,4-10,15H2,1-3H3,(H,32,33) Dichotomoside B CCCCOC(=O)CCC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)C3=C(C(=CC(=C3)CCC(=O)O)OC)O 2.100 11490410;72981835 COCONUT:(CNP0221195);SUPERNATURAL:(SN0052817);PUBCHEM:(11490410 72981835);LOTUS:(Q104968055);KNAPSACK:(CQJZSGNCDIJTLR-UHFFFAOYSA-N) 271581202 631.237 466 7.767 731126545032118610 731117720627459026 4261 +1 1 0.112 0.112 -258.730 1.000 1.000 53.516 C15H19NO4 [M + Na]+ C15H19NNaO4+ TZXHQWBYPAYWEV InChI=1S/C15H19NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9,13,17H,5-8,10-11H2 1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-butene-3-ol C1COCCN1CC(C=CC2=CC3=C(C=C2)OCO3)O 1.200 6434909;47971;24840261 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434909 47971 24840261) 67108866 300.121 466 7.767 731126455395646719 731117720669402070 4262 +1 1 0.390 0.390 -85.799 1.000 1.000 61.860 C22H28O7 [M - H2O + H]+ C22H27O6+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 387.181 466 7.768 731126633800369579 731117720715539418 4263 +1 1 0.235 0.235 -315.117 1.000 0.624 51.442 C24H35NO7 [M + H]+ C24H36NO7+ UACRVGVQCIZOSZ InChI=1S/C24H35NO7/c1-27-11-12-31-16-19-7-5-6-8-21(19)32-17-20(26)15-25-10-9-18-13-22(28-2)24(30-4)23(14-18)29-3/h5-8,13-14,20,25-26H,9-12,15-17H2,1-4H3 1-[2-(2-Methoxyethoxymethyl)phenoxy]-3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propan-2-ol COCCOCC1=CC=CC=C1OCC(CNCCC2=CC(=C(C(=C2)OC)OC)OC)O 2.200 23471057 PUBCHEM:(23471057) 2 450.249 466 7.768 731126454816832756 731117720761676766 4264 +1 1 0.436 0.480 -109.881 1.000 0.951 136.512 C21H24O6 [M + H]+ C21H25O6+ BQRGYTVSAXRQKZ InChI=1S/C21H24O6/c1-23-17-6-4-14(9-19(17)24-2)21-16(10-22)15(11-25-21)7-13-3-5-18-20(8-13)27-12-26-18/h3-6,8-9,15-16,21-22H,7,10-12H2,1-2H3 {4-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl}methanol COC1=C(C=C(C=C1)C2C(C(CO2)CC3=CC4=C(C=C3)OCO4)CO)OC 2.900 102317094;11337739;72806985;44249451 COCONUT:(CNP0156534);SUPERNATURAL:(SN0032838);PUBCHEM:(102317094 11337739 72806985 44249451) 3145730 373.165 466 7.769 731126471484997077 731117720799425506 4265 +1 1 0.204 0.204 -293.830 1.000 1.000 35.845 C15H19NO4 [M + H]+ C15H20NO4+ QERYIRKWVQKWFT InChI=1S/C15H19NO4/c1-19-14-9-12(10-17)5-6-13(14)20-11-15(18)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8,11H2,1H3 3-methoxy-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzaldehyde COC1=C(C=CC(=C1)C=O)OCC(=O)N2CCCCC2 1.700 689832 COCONUT:(CNP0009768);SUPERNATURAL:(SN0303388);PUBCHEM:(689832) 3145730 278.139 466 7.771 731126634131719606 731117720837174246 4266 +1 1 0.315 0.375 -134.887 1.000 1.000 148.193 C19H22O5 [M + H]+ C19H23O5+ PYSIIZCKWCWZPP InChI=1S/C19H22O5/c1-20-15-8-13(9-16(12-15)21-2)6-7-14-10-17(22-3)19(24-5)18(11-14)23-4/h6-12H,1-5H3 5-[2-(3,5-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene COC1=CC(=CC(=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OC 4.000 9818893;54215251;44411947 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0164816);SUPERNATURAL:(SN0298734);MESH:(54215251);PUBCHEM:(9818893 54215251 44411947);PUBMED:(null) 19923014 331.155 466 7.771 731126487456906990 731117720916866030 4268 +1 1 0.013 0.013 -203.587 0.804 0.834 22.080 C14H22BNO2Si [M + H]+ C14H23BNO2Si+ PPFZQIOBIOETAS InChI=1S/C14H22BNO2Si/c1-14(2,3)19(4,5)16-9-8-11-10-12(15(17)18)6-7-13(11)16/h6-10,17-18H,1-5H3 (1-(tert-Butyldimethylsilyl)-1H-indol-5-yl)boronic acid B(C1=CC2=C(C=C1)N(C=C2)[Si](C)(C)C(C)(C)C)(O)O 3.964 4372773 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(4372773);DSSTox:(DTXSID10402531) 137506062338 275.162 466 7.771 731126513952325658 731117720879117290 4267 +1 1 0.030 0.030 -298.801 1.000 1.000 131.829 C22H31NO7 [M + H]+ C22H32NO7+ YWJZYAWXKUJJLB InChI=1S/C22H31NO7/c1-6-27-16(4)14-18(22(5,19(24)28-7-2)20(25)29-8-3)23-21(26)30-15-17-12-10-9-11-13-17/h9-13,18H,4,6-8,14-15H2,1-3,5H3,(H,23,26) 2-Methyl-2-[3-ethoxy-1-[(benzyloxycarbonyl)amino]-3-butenyl]malonic acid diethyl ester CCOC(=C)CC(C(C)(C(=O)OCC)C(=O)OCC)NC(=O)OCC1=CC=CC=C1 3.800 101611144 PUBCHEM:(101611144) 2 422.218 466 7.772 731126473124969963 731117720958809074 4269 +1 1 0.088 0.088 -149.030 0.744 0.683 37.832 C11H20N4O3 [M + Na]+ C11H20N4NaO3+ FSVWDCUNZATAJF InChI=1S/C11H20N4O3/c12-5-9-6-15(3-4-18-9)7-10(16)14-11(17)13-8-1-2-8/h8-9H,1-7,12H2,(H2,13,14,16,17) 2-[2-(aminomethyl)morpholin-4-yl]-N-(cyclopropylcarbamoyl)acetamide C1CC1NC(=O)NC(=O)CN2CCOC(C2)CN -0.900 114394847 PUBCHEM:(114394847) 2 279.143 466 7.773 731126456335170837 731117720996557814 4270 +1 1 0.024 0.024 -416.262 0.885 0.991 78.457 C14H17ClN2O6S [M + H]+ C14H18ClN2O6S+ ZWQHHOWWZBFCJY InChI=1S/C14H17ClN2O6S/c15-8-1-3-9(4-2-8)24(19,20)17-10-5-22-14-11(6-23-13(10)14)21-7-12(16)18/h1-4,10-11,13-14,17H,5-7H2,(H2,16,18) 2-{[6-(4-chlorobenzenesulfonamido)-hexahydrofuro[3,2-b]furan-3-yl]oxy}acetamide C1C(C2C(O1)C(CO2)OCC(=O)N)NS(=O)(=O)C3=CC=C(C=C3)Cl -0.200 162908208;73132950;11883294 COCONUT:(CNP0176845);SUPERNATURAL:(SN0482299);PUBCHEM:(162908208 73132950 11883294);PUBMED:(null) 3145794 377.056 466 7.773 731126523305623669 731117721076249598 4272 +1 1 0.302 0.302 -258.806 1.000 1.000 157.306 C18H21NO4 [M + H]+ C18H22NO4+ ZTYFYHPELCCIEN InChI=1S/C18H21NO4/c1-13(20)18(2,3)11-19-17(21)7-5-4-6-14-8-9-15-16(10-14)23-12-22-15/h4-10H,11-12H2,1-3H3,(H,19,21) 5-(2H-1,3-benzodioxol-5-yl)-N-(2,2-dimethyl-3-oxobutyl)penta-2,4-dienimidic acid CC(=O)C(C)(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 2.700 101838332;162888551;24763250;24763328 COCONUT:(CNP0155256);SUPERNATURAL:(SN0480164);MESH:(24763250);PUBCHEM:(101838332 162888551 24763250 24763328);PUBMED:(null) 3145798 316.155 466 7.774 731126639362016795 731117721118192642 4273 +1 2 0.009 0.014 -388.642 0.068 0.003 89.920 C18H33N5O4 [M + Na]+ C18H33N5NaO4+ QDHWCYAPENAASP InChI=1S/C18H33N5O4/c1-5-6-22-9-14-7-13(20-18(26)19-12(2)3)8-23(14)17(25)15(10-22)21-16(24)11-27-4/h12-15H,5-11H2,1-4H3,(H,21,24)(H2,19,20,26) N-[(4S,8S,9aS)-5-oxo-8-(propan-2-ylcarbamoylamino)-2-propyl-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide CCCN1CC2CC(CN2C(=O)C(C1)NC(=O)COC)NC(=O)NC(C)C -0.100 154812754 SUPERNATURAL:(SN0302281);PUBCHEM:(154812754) 1048578 406.242 467 7.779 731126476409110056 731117721160135686 4274 +1 1 0.049 0.049 -498.190 1.000 1.000 59.785 C30H31NO6 [M + H]+ C30H32NO6+ HCUJVFPYSLKSCP InChI=1S/C30H31NO6/c1-18-23-14-22-16-31(15-21-12-25(33-3)29(35-5)26(13-21)34-4)17-36-27(22)19(2)28(23)37-30(32)24(18)11-20-9-7-6-8-10-20/h6-10,12-14H,11,15-17H2,1-5H3 7-benzyl-6,10-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one CC1=C(C(=O)OC2=C1C=C3CN(COC3=C2C)CC4=CC(=C(C(=C4)OC)OC)OC)CC5=CC=CC=C5 5.200 1768888;1768889 COCONUT:(CNP0302405);SUPERNATURAL:(SN0122110);PUBCHEM:(1768888 1768889) 3145730 502.223 467 7.781 731126536748368110 731117721197884426 4275 +1 1 0.457 0.457 -295.650 0.999 0.996 29.373 C18H25NO5 [M + Na]+ C18H25NNaO5+ BAZBPLVEWJXYSU InChI=1S/C18H25NO5/c1-5-14-12-19(8-9-24-14)17(20)7-6-13-10-15(21-2)18(23-4)16(11-13)22-3/h6-7,10-11,14H,5,8-9,12H2,1-4H3 Morpholine, 3-ethyl-4-(3,4,5-trimethoxycinnamoyl)- CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC 2.300 21116693;40572037;40572455;91174 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(21116693 40572037 40572455 91174);DSSTox:(DTXSID50947214) 137506062338 358.163 467 7.782 731126462026841433 731117721277576210 4277 +1 1 0.104 0.149 -297.647 1.000 1.000 213.265 C16H25NO3 [M + H]+ C16H26NO3+ UFUNFKLGIFBYBA InChI=1S/C16H25NO3/c1-13(2)12-17-16(20)11-7-6-10-15(19)9-5-4-8-14(3)18/h4-5,7-9,11,13-14,18H,6,10,12H2,1-3H3,(H,17,20) 11-hydroxy-N-(2-methylpropyl)-6-oxododeca-2,7,9-trienamide CC(C)CNC(=O)C=CCCC(=O)C=CC=CC(C)O 1.900 162916882 COCONUT:(CNP0186174);SUPERNATURAL:(SN0369274);PUBCHEM:(162916882);LOTUS:(Q105272117) 271581186 280.191 467 7.782 731126645192099416 731117721239827470 4276 +1 1 0.196 0.621 -286.527 1.000 0.500 60.407 C16H21NO5 [M + H]+ C16H22NO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 308.150 467 7.783 731126475595415053 731117721315324950 4278 +1 1 0.405 0.405 -289.650 1.000 1.000 72.362 C18H25NO5 [M + H]+ C18H26NO5+ BAZBPLVEWJXYSU InChI=1S/C18H25NO5/c1-5-14-12-19(8-9-24-14)17(20)7-6-13-10-15(21-2)18(23-4)16(11-13)22-3/h6-7,10-11,14H,5,8-9,12H2,1-4H3 Morpholine, 3-ethyl-4-(3,4,5-trimethoxycinnamoyl)- CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC 2.300 21116693;40572037;40572455;91174 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(21116693 40572037 40572455 91174);DSSTox:(DTXSID50947214) 137506062338 336.181 467 7.784 731126515051233318 731117721353073690 4279 +1 1 0.957 0.957 -43.932 1.000 1.000 62.600 C14H15NO3 [M + H]+ C14H16NO3+ SXFYVDPKNPGHKJ InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2 (E)-3-(1,3-Benzodioxol-5-Yl)-1-Pyrrolidin-1-Ylprop-2-En-1-One C1CCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.377 694733;694735 COCONUT:(CNP0322667);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0357767);PUBCHEM:(694733 694735);LOTUS:(Q105263096 Q105263095);PUBMED:(null) 338690114 246.113 467 7.784 731126462261722468 731117721395016734 4280 +1 1 0.084 0.084 -332.549 0.998 0.998 122.789 C26H31NO8 [M + H]+ C26H32NO8+ SOQFTAWEOYERIN InChI=1S/C26H31NO8/c1-14(7-9-17-23(29)22-18(13-35-26(22)30)15(2)24(17)33-5)8-10-21(28)27-16-11-19(31-3)25(34-6)20(12-16)32-4/h7,11-12,29H,8-10,13H2,1-6H3,(H,27,28) 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(3,4,5-trimethoxyphenyl)hex-4-enamide CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)NC3=CC(=C(C(=C3)OC)OC)OC)O 4.400 52905186;71963804 COCONUT:(CNP0366605);SUPERNATURAL:(SN0351226);PUBCHEM:(52905186 71963804) 3145730 486.213 467 7.784 731126579832259305 731117721436959778 4281 +1 1 0.207 0.207 -254.882 1.000 1.000 40.158 C20H32N2O5 [M + H]+ C20H33N2O5+ XNRZRHFNKHFARR InChI=1S/C20H32N2O5/c1-24-17-13-15(14-18(25-2)20(17)26-3)5-6-19(23)22-10-7-16(8-11-22)27-12-4-9-21/h13-14,16H,4-12,21H2,1-3H3 1-[4-(3-Aminopropoxy)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCC(CC2)OCCCN 1.400 119662366 PUBCHEM:(119662366) 2 381.239 467 7.787 731126515810402353 731117721474708518 4282 +1 1 0.126 0.126 -111.133 1.000 1.000 79.561 C20H23NO5 [M + H]+ C20H24NO5+ RPWKFZIGYUAXRV InChI=1S/C20H23NO5/c1-5-26-16-9-7-15(8-10-16)21-19(22)11-6-14-12-17(23-2)20(25-4)18(13-14)24-3/h6-13H,5H2,1-4H3,(H,21,22) N-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide CCOC1=CC=C(C=C1)NC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC 3.400 1318801;1318802 PUBCHEM:(1318801 1318802) 2 358.165 467 7.791 731126478925692513 731117721512457258 4283 +1 1 0.201 0.452 -114.380 1.000 0.877 80.057 C18H19NO3 [M + H]+ C18H20NO3+ QRFDENJATPJOKG InChI=1S/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21) Egeline COC1=CC=C(C=C1)C(CNC(=O)C=CC2=CC=CC=C2)O 2.400 163003310;163003311;15558419;10108651;90656937;11403749;72833851 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0277353);HMDB:(HMDB0033435);BloodExposome:(15558419);SUPERNATURAL:(SN0313028);MESH:(15558419);FooDB:(FDB011473);PUBCHEM:(163003310 163003311 15558419 10108651 90656937 11403749 72833851);DSSTox:(DTXSID101318019);LOTUS:(Q105226265 Q105226264);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931598 298.145 467 7.791 731126465495530910 731117721554400302 4284 +1 1 0.683 0.683 -143.792 1.000 1.000 217.365 C14H25NO2 [M + H]+ C14H26NO2+ FQISRHWNQFKXMA InChI=1S/C14H25NO2/c1-4-5-8-13(16)9-6-7-10-14(17)15-11-12(2)3/h6-7,9-10,12-13,16H,4-5,8,11H2,1-3H3,(H,15,17) 6-Hydroxy-Pellitorine CCCCC(C=CC=CC(=O)NCC(C)C)O 2.900 162921855;162921856 COCONUT:(CNP0191380);SUPERNATURAL:(SN0092662);PUBCHEM:(162921855 162921856) 3145730 240.196 467 7.792 731126462974754170 731117721592149042 4285 +1 1 0.265 0.265 -225.165 0.548 0.332 37.826 C16H19NO4 [M + H]+ C16H20NO4+ JJAUBODXTTWHQD InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3 2.400 11426270;72957035;71461441 COCONUT:(CNP0177996);SUPERNATURAL:(SN0166800);PUBCHEM:(11426270 72957035 71461441);LOTUS:(Q105129502 Q105129500);PUBMED:(null) 271581250 290.139 468 7.792 731126465382284681 731117721634092086 4286 +1 1 0.592 0.592 -131.228 1.000 0.088 84.308 C20H23NO2 [M + H]+ C20H24NO2+ UZZFAUDNCIFFPM InChI=1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3 [2-(3,4-dimethoxyphenanthren-1-yl)ethyl]dimethylamine CN(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC 4.700 96918 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0321627);HMDB:(HMDB0030304);CHEBI:(174220);SUPERNATURAL:(SN0384689);MESH:(96918);PUBCHEM:(96918);DSSTox:(DTXSID30970641);LOTUS:(Q82953882);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760866414 310.181 468 7.800 731126469270404555 731117721671840826 4287 +1 1 0.083 0.083 -501.649 0.993 0.891 120.243 C29H35NO7 [M + H]+ C29H36NO7+ KVBLHLYCULWWIK InChI=1S/C29H35NO7/c1-30-17-20-10-21(15-23(32)11-20)24(12-19-6-9-26(34)29(14-19)37-3)27(35)16-22(31)7-4-18-5-8-25(33)28(13-18)36-2/h5-6,8-11,13-15,22,24,30-34H,4,7,12,16-17H2,1-3H3 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-2-{3-hydroxy-5-[(methylamino)methyl]phenyl}heptan-3-one CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(CCC3=CC(=C(C=C3)O)OC)O 3.400 162838414;162838415 COCONUT:(CNP0099485);SUPERNATURAL:(SN0196204);PUBCHEM:(162838414 162838415) 3145730 510.250 468 7.800 731126476203589148 731117721709589566 4288 +1 1 0.679 0.679 -199.024 0.693 0.477 33.268 C33H27NO3 [M + Na]+ C33H27NNaO3+ UZLKVYWHZWCDNA InChI=1S/C33H27NO3/c1-22-29(32(35)24-13-6-3-7-14-24)31(30(23(2)34-22)33(36)25-15-8-4-9-16-25)26-17-12-20-28(21-26)37-27-18-10-5-11-19-27/h3-21,31,34H,1-2H3 3,5-Dibenzoyl-4-(3-phenoxyphenyl)-1,4-dihydro-2,6-dimethylpyridine CC1=C(C(C(=C(N1)C)C(=O)C2=CC=CC=C2)C3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC=CC=C5 7.100 10096882 MESH:(10096882);PUBCHEM:(10096882);PUBMED 70 508.188 468 7.801 731126495711297335 731117721751532610 4289 +1 2 0.237 0.237 -339.991 0.087 0.105 94.386 C45H54N4O8 [M + H]+ C45H55N4O8+ PGWPJRZXYWDKMD InChI=1S/C45H54N4O8/c1-30(2)39(48-44(53)55-28-35-22-14-8-15-23-35)42(51)46-37(26-33-18-10-6-11-19-33)41(57-32(5)50)38(27-34-20-12-7-13-21-34)47-43(52)40(31(3)4)49-45(54)56-29-36-24-16-9-17-25-36/h6-25,30-31,37-41H,26-29H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54) [2,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,5-diphenylpentan-3-yl] acetate CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)OC(=O)C)NC(=O)OCC4=CC=CC=C4 8.100 22845555 PUBCHEM:(22845555) 2 779.398 468 7.802 731126529525776567 731117721789281350 4290 +1 2 0.049 0.049 -220.039 0.071 0.014 9.135 C15H15NO4 [M + Na]+ C15H15NNaO4+ IDDJKHULLXYHRW InChI=1S/C15H15NO4/c1-3-20-15(19)13-9(2)16-12(14(13)18)8-10-5-4-6-11(17)7-10/h4-8,17-18H,3H2,1-2H3 Ethyl 4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate CCOC(=O)C1=C(C(=CC2=CC(=CC=C2)O)N=C1C)O 2.300 135406354;135494764;135708693 SUPERNATURAL:(SN0313960);PUBCHEM:(135406354 135494764 135708693) 1048578 296.090 468 7.803 731126473485680120 731117721827030090 4291 +1 1 0.481 0.481 -214.544 1.000 1.000 90.752 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.129 468 7.805 731126484067909303 731117721864778830 4292 +1 1 0.078 0.093 -453.922 1.000 0.951 48.899 C30H25N3O6 [M + H]+ C30H26N3O6+ GEJXJRBQCGUTBI InChI=1S/C30H25N3O6/c1-36-18-6-4-17(5-7-18)15-32-25(34)16-39-19-8-10-23-22(14-19)20-12-13-31-27-21-9-11-24(37-2)29(38-3)26(21)30(35)33(23)28(20)27/h4-14H,15-16H2,1-3H3,(H,32,34) 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹³,¹⁸]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-5-yl}oxy)-N-[(4-methoxyphenyl)methyl]acetamide COC1=CC=C(C=C1)CNC(=O)COC2=CC3=C(C=C2)N4C5=C3C=CN=C5C6=C(C4=O)C(=C(C=C6)OC)OC 4.300 16407088 COCONUT:(CNP0284739);SUPERNATURAL:(SN0103475);PUBCHEM:(16407088) 3145730 524.183 468 7.806 731126487373020899 731117721902527570 4293 +1 1 0.441 0.441 -174.951 1.000 0.993 56.872 C15H15NO4 [M + H]+ C15H16NO4+ HFWMKEZVIXMTNH InChI=1S/C15H15NO4/c1-18-13-5-3-12(11-14(13)19-2)4-6-15(17)16-7-9-20-10-8-16/h3-11H,1-2H3 (e)-3-(3,4-Dimethoxyphenyl)-1-(4h-1,4-oxazin-4-yl) prop-2-en-1-one COC1=C(C=C(C=C1)C=CC(=O)N2C=COC=C2)OC 1.600 134693377 PUBCHEM:(134693377) 2 274.108 468 7.807 731126485372337869 731117721940276310 4294 +1 2 0.039 0.039 -344.314 0.286 0.292 58.819 C32H34N4O4 [M + Na]+ C32H34N4NaO4+ FRRDYGJTXJZULM InChI=1S/C32H34N4O4/c1-9-39-31(37)27-19(7)25-13-23-15(3)17(5)29(35-23)30-18(6)16(4)24(36-30)14-26-20(8)28(32(38)40-10-2)22(34-26)12-11-21(27)33-25/h11-14,33-34H,9-10H2,1-8H3 Corrphycene CCOC(=O)C1=C2C=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C5=NC(=CC(=C1C)N2)C(=C5C)C)C)C)C)C(=O)OCC 4.700 10929573 MESH:(10929573);PUBCHEM:(10929573);PUBMED 70 561.245 469 7.810 731126482255969952 731117721978025050 4295 +1 1 0.083 0.083 -227.232 1.000 1.000 109.160 C24H32N2O3 [M + H]+ C24H33N2O3+ VWEMGBSMRUKBEL InChI=1S/C24H32N2O3/c1-3-4-17-29-22-13-9-20(10-14-22)24(27)25-18-23(26-15-5-6-16-26)19-7-11-21(28-2)12-8-19/h7-14,23H,3-6,15-18H2,1-2H3,(H,25,27) 4-butoxy-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide CCCCOC1=CC=C(C=C1)C(=O)NCC(C2=CC=C(C=C2)OC)N3CCCC3 4.400 17014658;35130220;35130232 SUPERNATURAL:(SN0401748);PUBCHEM:(17014658 35130220 35130232) 1048578 397.250 469 7.810 731126542272266545 731117722019968094 4296 +1 1 0.159 0.159 -256.657 1.000 1.000 89.044 C14H17NO5 [M + H]+ C14H18NO5+ HBRKJFNFFURQFO InChI=1S/C14H17NO5/c1-9(17)15(2)5-4-10-6-12-14(20-8-19-12)13(18-3)11(10)7-16/h6-7H,4-5,8H2,1-3H3 N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide CC(=O)N(C)CCC1=CC2=C(C(=C1C=O)OC)OCO2 0.900 907423 COCONUT:(CNP0196437);SUPERNATURAL:(SN0121202);PUBCHEM:(907423) 3145730 280.119 469 7.816 731126487922474745 731117722057716834 4297 +1 1 0.542 0.542 -213.848 1.000 1.000 41.225 C18H24N2O4 [M + H]+ C18H25N2O4+ CYBJBFXROBALIZ InChI=1S/C18H24N2O4/c1-4-24-16-7-5-15(13-17(16)23-3)6-8-18(22)20-11-9-19(10-12-20)14(2)21/h5-8,13H,4,9-12H2,1-3H3 (E)-1-(4-acetylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one CCOC1=C(C=C(C=C1)C=CC(=O)N2CCN(CC2)C(=O)C)OC 1.400 30879932 PUBCHEM:(30879932) 2 333.181 469 7.823 731126477516406344 731117722095465574 4298 +1 1 0.153 0.153 -289.852 1.000 1.000 23.768 C16H17NO4 [M + K]+ C16H17KNO4+ GZWWKXIXYHBDDX InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC 2.100 14707485;72737951 COCONUT:(CNP0169010);SUPERNATURAL:(SN0119798);KEGG:(C10444);PUBCHEM:(14707485 72737951);LOTUS:(Q105024693 Q105024694);PUBMED:(null) 271581506 326.079 470 7.827 731126492968222479 731117722242266222 4300 +1 1 0.493 0.493 -206.613 1.000 1.000 98.995 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 470 7.832 731126488371265284 731117722284209266 4303 +1 1 0.047 0.047 -443.362 0.999 0.887 44.279 C19H23NO7 [M + H]+ C19H24NO7+ FSSDKCFLIWOWPM InChI=1S/C19H23NO7/c1-5-27-16(22)9-12(17-13(21)6-10(2)20-19(17)24)11-7-14(25-3)18(23)15(8-11)26-4/h6-8,12,23H,5,9H2,1-4H3,(H2,20,21,24) ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)propanoate CCOC(=O)CC(C1=CC(=C(C(=C1)OC)O)OC)C2=C(C=C(NC2=O)C)O 1.400 95792832;95792834;71692099 COCONUT:(CNP0404148);SUPERNATURAL:(SN0094550);PUBCHEM:(95792832 95792834 71692099) 3145730 378.155 470 7.833 731126478879555157 731117722326152310 4304 +1 1 0.822 0.822 -100.114 1.000 1.000 70.486 C16H17NO4 [M + H]+ C16H18NO4+ GZWWKXIXYHBDDX InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC 2.100 14707485;72737951 COCONUT:(CNP0169010);SUPERNATURAL:(SN0119798);KEGG:(C10444);PUBCHEM:(14707485 72737951);LOTUS:(Q105024693 Q105024694);PUBMED:(null) 271581506 288.124 470 7.834 731126479508700780 731117722410038398 4306 +1 2 0.037 0.037 -332.641 0.050 0.465 23.269 C33H34N6O4 [M + Na]+ C33H34N6NaO4+ AVUUHIYJPTWYNX InChI=1S/C33H34N6O4/c1-21-10-12-22(13-11-21)39-30(19-28(38-39)33(2,3)4)37-32(41)35-26-14-15-27(25-9-7-6-8-24(25)26)43-23-16-17-34-29(18-23)36-31(40)20-42-5/h6-19H,20H2,1-5H3,(H,34,36,40)(H2,35,37,41) N-(4-((4-(3-(3-(tert-Butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)ureido)naphthalen-1-yl)oxy)pyridin-2-yl)-2-methoxyacetamide CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OC5=CC(=NC=C5)NC(=O)COC 6.000 46218331;46234315 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(46218331 46234315) 16777218 601.253 470 7.835 731126497141555022 731117722451981442 4307 +1 1 0.016 0.016 -290.956 0.998 0.860 61.055 C16H17NO4 [M + Na]+ C16H17NNaO4+ JOMRBSYHYLDSBX InChI=1S/C16H17NO4/c1-19-12-7-9-13(10-8-12)21-11-16(18)17-14-5-3-4-6-15(14)20-2/h3-10H,11H2,1-2H3,(H,17,18) 2-(4-methoxyphenoxy)-N-(2-methoxyphenyl)acetamide COC1=CC=C(C=C1)OCC(=O)NC2=CC=CC=C2OC 2.815 868087 CHEBI:(114905);PUBCHEM:(868087);DSSTox:(DTXSID40357787);PUBMED:(null) 137438953570 310.106 470 7.836 731126583753933600 731117722489730182 4308 +1 1 0.255 0.255 -173.171 1.000 0.759 55.565 C17H19NO2 [M + H]+ C17H20NO2+ CXBWJDPCOPPWKT InChI=1S/C17H19NO2/c1-20-16-10-6-5-9-15(16)13-17(19)18-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,18,19) 2-(2-methoxyphenyl)-N-(2-phenylethyl)acetamide COC1=CC=CC=C1CC(=O)NCCC2=CC=CC=C2 3.100 3563178 SUPERNATURAL:(SN0057956);PUBCHEM:(3563178);PUBMED:(null) 1048642 270.149 470 7.840 731126479764553335 731117722535867530 4309 +1 2 0.053 0.053 -332.459 0.148 0.168 7.750 C24H28N4O3 [M + K]+ C24H28KN4O3+ LRCNAYQUIAKNAJ InChI=1S/C24H28N4O3/c1-3-4-15-27-21-20(23(30)28(24(27)31)18-11-7-5-8-12-18)16-19(17(2)25-21)22(29)26-13-9-6-10-14-26/h5,7-8,11-12,16H,3-4,6,9-10,13-15H2,1-2H3 Piperidine, 1-((1-butyl-2,4-dioxo-7-methyl-3-phenyl-1,2,3,4-tetrahydropyrido(2,3-d)pyrimidin-6-yl)carbonyl)- CCCCN1C2=NC(=C(C=C2C(=O)N(C1=O)C3=CC=CC=C3)C(=O)N4CCCCC4)C 3.600 3066092 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3066092);DSSTox:(DTXSID80148954) 137506062338 459.179 470 7.841 731126482411159213 731117722573616270 4310 +1 1 0.916 0.916 -79.600 1.000 1.000 76.107 C15H17NO3 [M + H]+ C15H18NO3+ XVYFGSHCNPISJK InChI=1S/C15H17NO3/c1-4-5-10-16-15(17)9-7-12-6-8-13(18-2)14(11-12)19-3/h1,6-9,11H,5,10H2,2-3H3,(H,16,17) (E)-N-(but-3-yn-1-yl)-3-(3,4-dimethoxyphenyl)acrylamide COC1=C(C=C(C=C1)C=CC(=O)NCCC#C)OC 2.495 90537886 PUBCHEM:(90537886) 2 260.128 471 7.842 731126480410476173 731117722619753618 4311 +1 1 0.941 0.941 -68.068 1.000 0.333 111.936 C23H30O6 [M - H2O + H]+ C23H29O5+ FUFHSLKNBJRCDG InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3 Ligraminol A CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.400 102445803;76328343;76372598;56599264;57390105 COCONUT:(CNP0210192);CHEBI:(69663 69670);SUPERNATURAL:(SN0095661);MESH:(56599264);PUBCHEM:(102445803 76328343 76372598 56599264 57390105);LOTUS:(Q105001665 Q27138011 Q27138004 Q105001666);PUBMED:(null) 271581286 385.202 471 7.842 731126495182815014 731117722770748566 4312 +1 1 0.386 0.386 -176.089 1.000 0.999 45.616 C23H32O7 [M + Na]+ C23H32NaO7+ SVRVYSPHALZKSA InChI=1S/C23H32O7/c1-26-19-7-6-15(10-20(19)27-2)8-17(13-24)18(14-25)9-16-11-21(28-3)23(30-5)22(12-16)29-4/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3 2-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC 3.100 14655037;14655038 COCONUT:(CNP0176977);SUPERNATURAL:(SN0356628);PUBCHEM:(14655037 14655038);LOTUS:(Q105262405) 271581186 443.205 471 7.843 731126484831272642 731117722816885914 4313 +1 1 0.012 0.038 -342.979 1.000 0.998 117.211 C25H39NO7 [M + H]+ C25H40NO7+ UYLHWZRMCFINCY InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)31-4)25(21(24)26,33-12-32-23)20(28)19(22)24/h13-21,27-28H,5-12H2,1-4H3 14-ethyl-4,6-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosane-19,21-diol CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)O)O)COC -0.200 162894891;162894892 COCONUT:(CNP0162219);TeroMol:(TKC169145);SUPERNATURAL:(SN0383501);PUBCHEM:(162894891 162894892);LOTUS:(Q105281615) 279969794 466.281 471 7.843 731126499905601379 731117722863023262 4314 +1 1 0.742 0.742 -148.198 1.000 0.499 144.013 C23H32O7 [M + H3N + H]+ C23H36NO7+ SVRVYSPHALZKSA InChI=1S/C23H32O7/c1-26-19-7-6-15(10-20(19)27-2)8-17(13-24)18(14-25)9-16-11-21(28-3)23(30-5)22(12-16)29-4/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3 2-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC 3.100 14655037;14655038 COCONUT:(CNP0176977);SUPERNATURAL:(SN0356628);PUBCHEM:(14655037 14655038);LOTUS:(Q105262405) 271581186 438.249 471 7.844 731126513486757896 731117722904966306 4315 +1 1 0.779 0.779 -122.038 1.000 1.000 162.903 C23H32O7 [M + H]+ C23H33O7+ SVRVYSPHALZKSA InChI=1S/C23H32O7/c1-26-19-7-6-15(10-20(19)27-2)8-17(13-24)18(14-25)9-16-11-21(28-3)23(30-5)22(12-16)29-4/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3 2-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC 3.100 14655037;14655038 COCONUT:(CNP0176977);SUPERNATURAL:(SN0356628);PUBCHEM:(14655037 14655038);LOTUS:(Q105262405) 271581186 421.223 471 7.844 731126554603520448 731117722951103654 4316 +1 1 0.991 0.991 -8.995 1.000 0.971 52.384 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 471 7.844 731126587851768663 731117722993046698 4317 +1 1 0.790 0.790 -133.274 1.000 1.000 174.363 C23H32O7 [M - H2O + H]+ C23H31O6+ SVRVYSPHALZKSA InChI=1S/C23H32O7/c1-26-19-7-6-15(10-20(19)27-2)8-17(13-24)18(14-25)9-16-11-21(28-3)23(30-5)22(12-16)29-4/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3 2-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC 3.100 14655037;14655038 COCONUT:(CNP0176977);SUPERNATURAL:(SN0356628);PUBCHEM:(14655037 14655038);LOTUS:(Q105262405) 271581186 403.212 471 7.844 731126503642726281 731117723034989742 4318 +1 1 0.095 0.095 -268.067 1.000 1.000 137.687 C31H35NO7 [M + H]+ C31H36NO7+ LPRMRXRCKUPTRY InChI=1S/C31H35NO7/c1-6-14-38-31(35)28-18(3)32-24-15-22(20-8-11-23(36-5)12-9-20)16-25(34)30(24)29(28)21-10-13-26(39-19(4)33)27(17-21)37-7-2/h8-13,17,22,29,32H,6-7,14-16H2,1-5H3 Propyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate CCCOC(=O)C1=C(NC2=C(C1C3=CC(=C(C=C3)OC(=O)C)OCC)C(=O)CC(C2)C4=CC=C(C=C4)OC)C 4.800 40448778;40448779;40448780;40448781;2863417 PUBCHEM:(40448778 40448779 40448780 40448781 2863417) 2 534.249 471 7.845 731126863258160336 731117723081127090 4319 +1 1 0.068 0.068 -449.572 1.000 1.000 26.672 C20H27NO4 [M + H]+ C20H28NO4+ DGLMQLKBFKVPKX InChI=1S/C20H27NO4/c1-5-24-20-14-11-17(23-4)16(22-3)10-13(14)18-15(25-20)7-6-12-8-9-21(2)19(12)18/h6,10-11,15,18-20H,5,7-9H2,1-4H3 8-ethoxy-4,5-dimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene CCOC1C2=CC(=C(C=C2C3C(O1)CC=C4C3N(CC4)C)OC)OC 2.100 53463821;197213 COCONUT:(CNP0192474);SUPERNATURAL:(SN0065072);PUBCHEM:(53463821 197213);DSSTox:(DTXSID90997293);LOTUS:(Q76084771) 137710534658 346.202 471 7.845 731126497892335448 731117723118875830 4320 +1 1 0.031 0.031 -288.681 0.999 0.741 43.649 C16H18N2O6S [M + K]+ C16H18KN2O6S+ JAMKKHBARFOEDV InChI=1S/C16H18N2O6S/c1-18(2)25(21,22)14-7-5-12(6-8-14)16(20)24-11-15(19)17-10-13-4-3-9-23-13/h3-9H,10-11H2,1-2H3,(H,17,19) 4-(Dimethylsulfamoyl)benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)NCC2=CC=CO2 0.900 2428192 CHEBI:(109004);PUBCHEM:(2428192);PUBMED:(null) 98 405.051 471 7.848 731126522332545130 731117723160818874 4321 +1 1 0.409 0.409 -150.056 1.000 0.986 43.261 C16H15NO3 [M + H]+ C16H16NO3+ TXEPIWDWJWVHPA InChI=1S/C16H15NO3/c1-11(18)12-7-9-13(10-8-12)17-16(19)14-5-3-4-6-15(14)20-2/h3-10H,1-2H3,(H,17,19) N-(4-acetylphenyl)-2-methoxybenzamide CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OC 2.724 721317 SUPERNATURAL:(SN0362483);PUBCHEM:(721317);DSSTox:(DTXSID901285705) 137440002050 270.113 471 7.850 731126501679791983 731117723198567614 4322 +1 1 0.107 0.107 -323.456 0.999 0.998 39.442 C31H29N3O5 [M + H]+ C31H30N3O5+ HOKFMAXWQNJUBO InChI=1S/C31H29N3O5/c1-3-18-38-25-15-12-23(13-16-25)30(36)32-20-29(35)34-33-19-27-26-7-5-4-6-22(26)14-17-28(27)39-31(37)24-10-8-21(2)9-11-24/h4-17,19H,3,18,20H2,1-2H3,(H,32,36)(H,34,35) [1-[[[2-[(4-Propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate CCCOC1=CC=C(C=C1)C(=O)NCC(=O)NN=CC2=C(C=CC3=CC=CC=C32)OC(=O)C4=CC=C(C=C4)C 6.100 9631538;5897671;3697003 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(9631538 5897671 3697003) 67108866 524.219 471 7.850 731126589152002925 731117723236316354 4323 +1 1 0.125 0.125 -342.800 1.000 1.000 137.435 C18H23NO5 [M + H]+ C18H24NO5+ FWGFMRUWDLZDIQ InChI=1S/C18H23NO5/c1-19-4-3-10-5-13(21)18(22-2)16(17(10)19)12-7-15-14(23-9-24-15)6-11(12)8-20/h5-7,13,16-18,20-21H,3-4,8-9H2,1-2H3 7-[6-(hydroxymethyl)-2H-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol CN1CCC2=CC(C(C(C21)C3=CC4=C(C=C3CO)OCO4)OC)O 0.100 21769929;162896570;73834242 COCONUT:(CNP0164107);SUPERNATURAL:(SN0097218);PUBCHEM:(21769929 162896570 73834242) 3145730 334.166 471 7.854 731126592503251866 731117723316008138 4325 +1 1 0.783 0.783 -73.980 1.000 0.496 79.721 C22H30O6 [M + H3N + H]+ C22H34NO6+ RCYOEYNMEUHMEP InChI=1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3 Secoisolariciresinol-44''-Dimethyl Ether COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C=C2)OC)OC)CO)OC 3.200 92147509;13989916;11025576;291725 COCONUT:(CNP0180152);SUPERNATURAL:(SN0321995);PUBCHEM:(92147509 13989916 11025576 291725);DSSTox:(DTXSID10303175);LOTUS:(Q105234069) 137710534658 408.239 471 7.857 731126501692374906 731117723391505618 4327 +1 1 0.670 0.670 -70.052 1.000 1.000 113.367 C22H30O6 [M - H2O + H]+ C22H29O5+ RCYOEYNMEUHMEP InChI=1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3 Secoisolariciresinol-44''-Dimethyl Ether COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C=C2)OC)OC)CO)OC 3.200 92147509;13989916;11025576;291725 COCONUT:(CNP0180152);SUPERNATURAL:(SN0321995);PUBCHEM:(92147509 13989916 11025576 291725);DSSTox:(DTXSID10303175);LOTUS:(Q105234069) 137710534658 373.201 471 7.857 731126508050939827 731117723353756878 4326 +1 1 0.226 0.226 -470.916 1.000 0.998 21.534 C30H34N2O6 [M + Na]+ C30H34N2NaO6+ INAINLMJFHZGIO InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33) 4-(2-((4-Butylphenoxy)acetyl)carbohydrazonoyl)-2-ethoxyphenyl 4-ethoxybenzoate CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC 6.800 75088220;92217373;45055303 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(75088220 92217373 45055303) 67108866 541.231 472 7.861 731126508445204414 731117723429254358 4328 +1 2 0.271 0.271 -202.847 0.133 0.454 82.364 C16H19N3O2 [M + H]+ C16H20N3O2+ DMDAYTJRIACGHL InChI=1S/C16H19N3O2/c1-11(2)9-15(20)17-7-8-18-16(21)14-10-12-5-3-4-6-13(12)19-14/h3-6,9-10,19H,7-8H2,1-2H3,(H,17,20)(H,18,21) N-{2-[(1H-indol-2-yl)formamido]ethyl}-3-methylbut-2-enamide CC(=CC(=O)NCCNC(=O)C1=CC2=CC=CC=C2N1)C 1.934 42507469 COCONUT:(CNP0395369);SUPERNATURAL:(SN0069416);PUBCHEM:(42507469) 3145730 286.156 472 7.861 731126506838785960 731117723467003098 4329 +1 1 0.024 0.024 -269.507 1.000 0.990 23.624 C15H17NO3 [M + Na]+ C15H17NNaO3+ CZQKPPFDMMHBHV InChI=1S/C15H17NO3/c1-2-3-10-19-14(18)16-12-7-5-4-6-11(12)13(17)15(16)8-9-15/h4-7H,2-3,8-10H2,1H3 Spiro(cyclopropane-1,2'(2H)-indole)-1'(3'H)-carboxylic acid, 3'-oxo-, butyl ester CCCCOC(=O)N1C2=CC=CC=C2C(=O)C13CC3 2.900 3061598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3061598);DSSTox:(DTXSID50229704) 137506062338 282.111 472 7.862 731126505580494740 731117723508946142 4330 +1 2 0.081 0.081 -266.735 0.220 0.342 25.733 C22H13ClO4 [M + H]+ C22H14ClO4+ LYNKXMICPDXFOZ InChI=1S/C22H13ClO4/c23-16-8-4-7-15(11-16)22(25)26-17-9-10-18-19(14-5-2-1-3-6-14)13-21(24)27-20(18)12-17/h1-13H 2-oxo-4-phenyl-2H-chromen-7-yl 3-chlorobenzoate C1=CC=C(C=C1)C2=CC(=O)OC3=C2C=CC(=C3)OC(=O)C4=CC(=CC=C4)Cl 5.100 1572030 COCONUT:(CNP0263947);SUPERNATURAL:(SN0218896);PUBCHEM:(1572030) 3145730 377.056 472 7.862 731126549020901770 731117723546694882 4331 +1 1 0.186 0.186 -463.313 1.000 1.000 71.575 C30H34N2O6 [M + H]+ C30H35N2O6+ INAINLMJFHZGIO InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33) 4-(2-((4-Butylphenoxy)acetyl)carbohydrazonoyl)-2-ethoxyphenyl 4-ethoxybenzoate CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC 6.800 75088220;92217373;45055303 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(75088220 92217373 45055303) 67108866 519.250 472 7.862 731126506620682140 731117723584443622 4332 +1 1 0.025 0.025 -482.994 1.000 0.998 95.038 C33H45NO8 [M + H]+ C33H46NO8+ QOGWOUPRWJWDGB InChI=1S/C33H45NO8/c1-5-34-16-31(17-39-2)14-13-21(35)32-20-15-19-25(42-22(36)12-11-18-9-7-6-8-10-18)23(20)33(38,30(37)26(19)40-3)24(29(32)34)27(41-4)28(31)32/h6-12,19-21,23-30,35,37-38H,5,13-17H2,1-4H3 [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C=CC7=CC=CC=C7)C(C5O)OC)O)OC)O)COC 1.600 70692813;60155671 SUPERNATURAL:(SN0310818);PUBCHEM:(70692813 60155671);PUBMED:(null) 1048642 584.323 472 7.862 731126523636973696 731117723626386666 4333 +1 1 0.930 0.930 -63.788 1.000 1.000 67.934 C17H19NO4 [M + H]+ C17H20NO4+ VOXQNTWMJFAWIA InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2 1-{3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]oxirane-2-carbonyl}piperidine C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4 2.200 163089459;163089457;163089458;163089460;163089461;94203017;94203018;94203019;94203020;85308959;10902686 COCONUT:(CNP0406641);NORMAN:(NS00097128);SUPERNATURAL:(SN0396166);PUBCHEM:(163089459 163089457 163089458 163089460 163089461 94203017 94203018 94203019 94203020 85308959 10902686);GNPS:(CCMSLIB00000852178);PUBMED:(null) 3412034 302.139 472 7.863 731126530972811458 731117723664135406 4334 +1 1 0.078 0.078 -290.727 1.000 0.677 102.620 C22H39NO13 [M + H]+ C22H40NO13+ HGJDPDFYLZGRGY InChI=1S/C22H39NO13/c1-3-4-5-6-12(27)11(23-10(2)26)9-33-21-19(32)17(30)20(14(8-25)35-21)36-22-18(31)16(29)15(28)13(7-24)34-22/h5-6,11-22,24-25,27-32H,3-4,7-9H2,1-2H3,(H,23,26) CCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)NC(=O)C)O -3.600 165221397 PUBCHEM:(165221397) 2 526.250 472 7.864 731126535850787043 731117723701884146 4335 +1 1 0.440 0.440 -228.486 1.000 1.000 103.893 C18H27NO5 [M + H]+ C18H28NO5+ HBVBKMXRLZSJSA InChI=1S/C18H27NO5/c1-18(2,14-6-7-15-16(11-14)24-13-23-15)12-19-17(20)5-4-8-22-10-9-21-3/h6-7,11H,4-5,8-10,12-13H2,1-3H3,(H,19,20) N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(2-methoxyethoxy)butanamide CC(C)(CNC(=O)CCCOCCOC)C1=CC2=C(C=C1)OCO2 2.200 53551877 PUBCHEM:(53551877) 2 338.197 472 7.865 731126541697646886 731117723777381626 4337 +1 1 0.789 0.789 -170.307 1.000 0.996 61.807 C21H25NO2 [M + H]+ C21H26NO2+ VYOSYAAPYZTTTO InChI=1S/C21H25NO2/c1-4-10-22-11-9-15-13-18(23-2)21(24-3)20-16-8-6-5-7-14(16)12-17(22)19(15)20/h5-8,13,17H,4,9-12H2,1-3H3 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-propyl- CCCN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC 4.300 38437 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(38437);PUBCHEM:(38437);DSSTox:(DTXSID20960718);PUBMED:(null) 137506062406 324.197 472 7.865 731126508524896196 731117723815130366 4338 +1 1 0.098 0.098 -267.371 0.651 0.269 40.301 C12H20N2O3 [M + Na]+ C12H20N2NaO3+ JXDVMKQFPSVLBZ InChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)14-8-4-5-12(14)6-7-13-9(12)15/h4-8H2,1-3H3,(H,13,15) Tert-butyl 6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate CC(C)(C)OC(=O)N1CCCC12CCNC2=O 0.900 95731667;95731666;49760540 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(95731667 95731666 49760540);DSSTox:(DTXSID50678238) 137506062338 263.136 472 7.865 731126511137947618 731117723857073410 4339 +1 1 0.020 0.020 -496.537 0.999 0.939 33.358 C31H38N2O7 [M + Na]+ C31H38N2NaO7+ TVPZOFNHBJUMNP InChI=1S/C31H38N2O7/c34-29-23(13-21-5-7-25-27(15-21)39-11-9-37-25)32(17-19-1-2-19)31(36)33(18-20-3-4-20)24(30(29)35)14-22-6-8-26-28(16-22)40-12-10-38-26/h5-8,15-16,19-20,23-24,29-30,34-35H,1-4,9-14,17-18H2 (4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one C1CC1CN2C(C(C(C(N(C2=O)CC3CC3)CC4=CC5=C(C=C4)OCCO5)O)O)CC6=CC7=C(C=C6)OCCO7 3.200 485362 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(485362);PUBMED:(null) 16777282 573.258 472 7.867 731126509284065231 731117723894822150 4340 +1 1 0.025 0.115 -553.575 0.999 0.954 56.094 C31H38N2O7 [M + H]+ C31H39N2O7+ TWWQHCKLTXDWBD InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36) Manumycin CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O 4.100 127243447;124918588;9893775;53230011;15923559;5282072;16219669;5387246;162845683;162845684;6438330;146159102;145773933;133126593;129374491;71684620;98053136;10995221;4010;11981008;71308643;138115283 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242678);BloodExposome:(71684620 6438330 53230011 11981008 4010);LIPIDMAPS:(LMFA08020185);SUPERNATURAL:(SN0362203);MESH:(5387246 6438330 11981008 53230011);PUBCHEM:(127243447 124918588 9893775 53230011 15923559 5282072 16219669 5387246 162845683 162845684 6438330 146159102 145773933 133126593 129374491 71684620 98053136 10995221 4010 11981008 71308643 138115283);COCONUT:(CNP0106815);METACYC:(CPD-18768);CHEBI:(29623);KEGG:(C12111);DSSTox:(DTXSID401025744);LOTUS:(Q77384102 Q25419436);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139912546670 551.276 472 7.868 731126510861123542 731117723932570890 4341 +1 1 0.206 0.206 -297.011 1.000 1.000 25.208 C16H21NO4 [M + Na]+ C16H21NNaO4+ CUIVKXVMMSFHFP InChI=1S/C16H21NO4/c1-19-13-11-15(21-3)14(20-2)10-12(13)6-7-16(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3 Sarmentamide C COC1=CC(=C(C=C1C=CC(=O)N2CCCC2)OC)OC 2.200 11514809;72991044 COCONUT:(CNP0146935);SUPERNATURAL:(SN0055842);PUBCHEM:(11514809 72991044);LOTUS:(Q104970296 Q104970295);KNAPSACK:(CUIVKXVMMSFHFP-UHFFFAOYSA-N) 271581202 314.137 472 7.868 731126534579912920 731117723974513934 4342 +1 1 0.016 0.016 -515.037 1.000 0.999 28.989 C24H37NO6 [M + H]+ C24H38NO6+ KQTYZLYEIVFWNS InChI=1S/C24H37NO6/c1-4-25-10-21(11-28-2)6-5-17(26)24-14-7-13-15(29-3)8-22(18(14)19(13)27)23(20(24)25,9-16(21)24)31-12-30-22/h13-20,26-27H,4-12H2,1-3H3 14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosane-4,19-diol CCN1CC2(CCC(C34C2CC5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)O)COC 0.300 14527203;163027050 COCONUT:(CNP0304906);TeroMol:(TKC190610);SUPERNATURAL:(SN0192899);PUBCHEM:(14527203 163027050);LOTUS:(Q105144807) 279969794 436.270 472 7.868 731126512958275580 731117724012262674 4343 +1 1 0.053 0.053 -501.927 0.999 0.983 46.409 C29H34N2O8 [M + Na]+ C29H34N2NaO8+ SZNJLZSXOGIOOZ InChI=1S/C29H34N2O8/c1-34-24-6-5-19(11-25(24)35-2)7-9-30-29(33)18-39-28-17-38-22(14-23(28)32)16-31-10-8-20-12-26(36-3)27(37-4)13-21(20)15-31/h5-6,11-14,17H,7-10,15-16,18H2,1-4H3,(H,30,33) 2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide COC1=C(C=C(C=C1)CCNC(=O)COC2=COC(=CC2=O)CN3CCC4=CC(=C(C=C4C3)OC)OC)OC 2.900 51052152 COCONUT:(CNP0397872);SUPERNATURAL:(SN0359510);PUBCHEM:(51052152) 3145730 561.222 472 7.870 731126519593664584 731117724087760154 4345 +1 1 0.019 0.019 -459.784 1.000 1.000 105.196 C29H34N2O8 [M + H]+ C29H35N2O8+ NWNCRTRGSIFCKV InChI=1S/C29H34N2O8/c1-35-21-8-6-20(7-9-21)31-13-11-30(12-14-31)18-22-16-24(32)28(34)29(39-22)23(17-27(33)38-4)19-5-10-25(36-2)26(15-19)37-3/h5-10,15-16,23,34H,11-14,17-18H2,1-4H3 methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-2-yl)propanoate COC1=CC=C(C=C1)N2CCN(CC2)CC3=CC(=O)C(=C(O3)C(CC(=O)OC)C4=CC(=C(C=C4)OC)OC)O 2.900 124878896;124878897;110206382 COCONUT:(CNP0363309);SUPERNATURAL:(SN0257144);PUBCHEM:(124878896 124878897 110206382) 3145730 539.240 472 7.870 731126615035053259 731117724050011414 4344 +1 1 0.487 0.487 -132.325 1.000 1.000 262.538 C12H12O4 [M + H]+ C12H13O4+ KVRKWGMQOATVAE InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3 7,8-dimethoxy-4-methyl-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2OC)OC 1.800 390797 COCONUT:(CNP0345179);PUBCHEM:(390797);PUBMED:(null) 2097218 221.081 472 7.871 731126521464324191 731117724129703198 4346 +1 2 0.033 0.033 -236.578 0.061 0.054 32.579 C12H19BN4O4 [M + H]+ C12H20BN4O4+ KEYHIYCBPNFJKV InChI=1S/C12H19BN4O4/c1-8(2)5-10(13(20)21)17-11(18)7-16-12(19)9-6-14-3-4-15-9/h3-4,6,8,10,20-21H,5,7H2,1-2H3,(H,16,19)(H,17,18) [(R)-3-Methyl-1-[2-(pyrazine-2-ylcarbonylamino)acetylamino]butyl]boronic acid B(C(CC(C)C)NC(=O)CNC(=O)C1=NC=CN=C1)(O)O -0.507 53362657;76024353 PUBCHEM:(53362657 76024353);PUBMED 66 294.161 472 7.871 731126519065182269 731117724217783590 4348 +1 1 0.231 0.231 -89.811 1.000 1.000 269.451 C15H20O4 [M - H2O + H]+ C15H19O3+ KQCHEWVHXSAJIA InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3 Ridentin CC1=CC2C(CCC(=C)C(CC1O)O)C(=C)C(=O)O2 1.986 118701571;5281497;5320986;162908739;162908740;162908741;162908742;162908743;6441492;3488095;60125944;91195231;90474567 COCONUT:(CNP0177403);NORMAN:(NS00094038);TeroMol:(TKC171458 TKC029823 TKC029819 TKC171456 TKC092524 TKC171459 TKC150150 TKC171457);CHEBI:(8856);SUPERNATURAL:(SN0192348);KEGG:(C09540);PUBCHEM:(118701571 5281497 5320986 162908739 162908740 162908741 162908742 162908743 6441492 3488095 60125944 91195231 90474567);DSSTox:(DTXSID701105290);LOTUS:(Q105144475 Q104396976 Q105144477 Q105144480 Q104396986 Q27108161 Q105144479 Q105144478 Q105144481);KNAPSACK:(KQCHEWVHXSAJIA-UHFFFAOYSA-N) 137719185714 247.133 472 7.871 731126544675602748 731117724268115242 4349 +1 1 0.954 0.964 -55.923 1.000 1.000 106.095 C16H21NO4 [M + H]+ C16H22NO4+ TYFKYDTUEMTUNY InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3 1-(pyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2 2.200 808227;2288517;121169 COCONUT:(CNP0261213);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0363288);PUBCHEM:(808227 2288517 121169);LOTUS:(Q105267283 Q105267284 Q105267285);PUBMED:(null) 338690114 292.155 472 7.872 731126520822595668 731117724322641198 4350 +1 1 0.032 0.032 -175.437 0.990 0.967 68.983 C13H24N2O4 [M + Na]+ C13H24N2NaO4+ LJSVTVGYHOVOAO InChI=1S/C13H24N2O4/c1-19-10-4-6-14(9-5-13(17)18)11-12(16)15-7-2-3-8-15/h2-11H2,1H3,(H,17,18) 3-[3-Methoxypropyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid COCCCN(CCC(=O)O)CC(=O)N1CCCC1 -2.300 82326978 PUBCHEM:(82326978) 2 295.163 472 7.872 731126526082252939 731117724364584242 4351 +1 1 0.136 0.136 -342.437 1.000 0.500 137.189 C20H25NO5 [M + H]+ C20H26NO5+ KLPOJDWFOJJRDU InChI=1S/C20H25NO5/c1-4-23-19-13-8-15-16(25-11-24-15)9-14(13)20-6-5-12(22-3)7-17(20)21(2)10-18(20)26-19/h5-6,8-9,12,17-19H,4,7,10-11H2,1-3H3 8Alpha-Ethoxyprecriwelline CCOC1C2=CC3=C(C=C2C45C=CC(CC4N(CC5O1)C)OC)OCO3 2.200 15483834;623748 COCONUT:(CNP0142300);SUPERNATURAL:(SN0188981);PUBCHEM:(15483834 623748);LOTUS:(Q105142751);KNAPSACK:(KLPOJDWFOJJRDU-UHFFFAOYSA-N) 271581202 360.180 473 7.876 731126541391462679 731117724444276026 4353 +1 1 0.914 0.914 -100.831 1.000 0.999 117.643 C24H34O8 [M + H]+ C24H35O8+ WMXGWZMIXCNJLL InChI=1S/C24H34O8/c1-27-19-9-15(10-20(28-2)23(19)31-5)7-17(13-25)18(14-26)8-16-11-21(29-3)24(32-6)22(12-16)30-4/h9-12,17-18,25-26H,7-8,13-14H2,1-6H3 2,3-bis[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO 3.100 9981189;5319376;13916745;13916746 COCONUT:(CNP0303337);SUPERNATURAL:(SN0414552);PUBCHEM:(9981189 5319376 13916745 13916746);LOTUS:(Q105308894) 271581186 451.233 473 7.877 731126528108101795 731117724519773506 4355 +1 1 0.911 0.911 -99.079 1.000 0.996 86.064 C24H34O8 [M - H2O + H]+ C24H33O7+ WMXGWZMIXCNJLL InChI=1S/C24H34O8/c1-27-19-9-15(10-20(28-2)23(19)31-5)7-17(13-25)18(14-26)8-16-11-21(29-3)24(32-6)22(12-16)30-4/h9-12,17-18,25-26H,7-8,13-14H2,1-6H3 2,3-bis[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO 3.100 9981189;5319376;13916745;13916746 COCONUT:(CNP0303337);SUPERNATURAL:(SN0414552);PUBCHEM:(9981189 5319376 13916745 13916746);LOTUS:(Q105308894) 271581186 433.223 473 7.877 731126546940526952 731117724477830462 4354 +1 2 0.014 0.014 -508.383 0.120 0.211 80.295 C22H36N4O7 [M + H]+ C22H37N4O7+ DYLUEMMUOOBZAI InChI=1S/C22H36N4O7/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)25-18(22(32)24-17)6-4-10-26(33)20(30)14-16(2)8-12-28/h13-14,17-18,27-28,33H,3-12H2,1-2H3,(H,23,29)(H,24,32)(H,25,31) Talarazine A CC(=CC(=O)NCCCC1C(=O)NC(C(=O)N1)CCCN(C(=O)C=C(C)CCO)O)CCO -0.200 162815924;132497594 COCONUT:(CNP0073233);SUPERNATURAL:(SN0078869);PUBCHEM:(162815924 132497594);LOTUS:(Q104991425);PUBMED:(null) 271581250 469.263 473 7.878 731126547326402932 731117724557522246 4356 +1 1 0.937 0.937 -91.363 1.000 0.491 100.330 C24H34O8 [M + H3N + H]+ C24H38NO8+ WMXGWZMIXCNJLL InChI=1S/C24H34O8/c1-27-19-9-15(10-20(28-2)23(19)31-5)7-17(13-25)18(14-26)8-16-11-21(29-3)24(32-6)22(12-16)30-4/h9-12,17-18,25-26H,7-8,13-14H2,1-6H3 2,3-bis[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO 3.100 9981189;5319376;13916745;13916746 COCONUT:(CNP0303337);SUPERNATURAL:(SN0414552);PUBCHEM:(9981189 5319376 13916745 13916746);LOTUS:(Q105308894) 271581186 468.260 473 7.878 731126537989882106 731117724599465290 4357 +1 1 0.926 0.926 -100.157 0.999 0.999 43.582 C24H34O8 [M + Na]+ C24H34NaO8+ WMXGWZMIXCNJLL InChI=1S/C24H34O8/c1-27-19-9-15(10-20(28-2)23(19)31-5)7-17(13-25)18(14-26)8-16-11-21(29-3)24(32-6)22(12-16)30-4/h9-12,17-18,25-26H,7-8,13-14H2,1-6H3 2,3-bis[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO 3.100 9981189;5319376;13916745;13916746 COCONUT:(CNP0303337);SUPERNATURAL:(SN0414552);PUBCHEM:(9981189 5319376 13916745 13916746);LOTUS:(Q105308894) 271581186 473.215 473 7.879 731126541009781004 731117724641408334 4358 +1 1 0.024 0.014 -474.006 1.000 0.981 92.093 C26H41NO8 [M + H]+ C26H42NO8+ TUFFXFNBZVRWRL InChI=1S/C26H41NO8/c1-6-27-11-23(12-32-3)8-7-17(29)25-15-9-14-16(33-4)10-24(30,18(15)19(14)35-13(2)28)26(31,22(25)27)21(34-5)20(23)25/h14-22,29-31H,6-12H2,1-5H3 14-Acetyldelcosine CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)O)COC -0.500 21551296;101278264;22297044;14108150;137332012;162908853;162908854;635469;11973282;49767729 COCONUT:(CNP0177530);TeroMol:(TKC171475 TKC171472 TKC171473 TKC171474);BloodExposome:(49767729);SUPERNATURAL:(SN0360135);PUBCHEM:(21551296 101278264 22297044 14108150 137332012 162908853 162908854 635469 11973282 49767729);LOTUS:(Q105264712 Q105264715 Q104391806);PUBMED:(null);KNAPSACK:(TUFFXFNBZVRWRL-UHFFFAOYSA-N) 284164178 496.291 473 7.881 731126560769147379 731117724679157074 4359 +1 1 0.409 0.409 -256.409 1.000 1.000 186.054 C20H25NO5 [M - H2O + H]+ C20H24NO4+ KLPOJDWFOJJRDU InChI=1S/C20H25NO5/c1-4-23-19-13-8-15-16(25-11-24-15)9-14(13)20-6-5-12(22-3)7-17(20)21(2)10-18(20)26-19/h5-6,8-9,12,17-19H,4,7,10-11H2,1-3H3 8Alpha-Ethoxyprecriwelline CCOC1C2=CC3=C(C=C2C45C=CC(CC4N(CC5O1)C)OC)OCO3 2.200 15483834;623748 COCONUT:(CNP0142300);SUPERNATURAL:(SN0188981);PUBCHEM:(15483834 623748);LOTUS:(Q105142751);KNAPSACK:(KLPOJDWFOJJRDU-UHFFFAOYSA-N) 271581202 342.170 473 7.882 731126544893706567 731117724763043162 4361 +1 1 0.361 0.361 -313.780 1.000 0.500 186.698 C18H23NO4 [M + H]+ C18H24NO4+ MXPFJCXEMHWAMM InChI=1S/C18H23NO4/c1-12(20)19-9-8-18(21)7-3-2-4-14(18)17(19)13-5-6-15-16(10-13)23-11-22-15/h5-6,10,14,17,21H,2-4,7-9,11H2,1H3 1-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]ethan-1-one CC(=O)N1CCC2(CCCCC2C1C3=CC4=C(C=C3)OCO4)O 2.000 127254120;6954019;5186739;124308904;124308908;907956;11875220 COCONUT:(CNP0049852);SUPERNATURAL:(SN0238121);PUBCHEM:(127254120 6954019 5186739 124308904 124308908 907956 11875220);PUBMED:(null) 3145794 318.171 473 7.882 731126643883476551 731117724721100118 4360 +1 1 0.066 0.066 -426.842 1.000 0.991 70.726 C27H32N2O9 [M + H]+ C27H33N2O9+ ISHRABPLRWRZQX InChI=1S/C27H32N2O9/c1-15(2)12-21(30)38-24-16(3)37-27(34)19(29-25(32)22-23(31)20(35-4)10-11-28-22)14-36-26(33)18(24)13-17-8-6-5-7-9-17/h5-11,15-16,18-19,24,31H,12-14H2,1-4H3,(H,29,32) Uk-2C CC1C(C(C(=O)OCC(C(=O)O1)NC(=O)C2=NC=CC(=C2O)OC)CC3=CC=CC=C3)OC(=O)CC(C)C 3.800 162952402;11016864;11145840;468594 COCONUT:(CNP0223175);SUPERNATURAL:(SN0154016);MESH:(468594);PUBCHEM:(162952402 11016864 11145840 468594);LOTUS:(Q105119518);PUBMED:(null);KNAPSACK:(ISHRABPLRWRZQX-UHFFFAOYSA-N) 271581270 529.219 473 7.884 731126667287693066 731117724800791902 4362 +1 1 0.569 0.569 -29.127 1.000 1.000 81.904 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 473 7.884 731126549733933460 731117724855317858 4363 +1 1 0.783 0.783 -94.912 1.000 0.576 69.373 C15H23NO [M + H]+ C15H24NO+ RVXVNLMWQYKNHL InChI=1S/C15H23NO/c17-14(16-3-1-2-4-16)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,1-10H2 Adamantan-1-yl(pyrrolidin-1-yl)methanone C1CCN(C1)C(=O)C23CC4CC(C2)CC(C4)C3 2.800 2741656 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(2741656);DSSTox:(DTXSID101265185);PUBMED:(null) 137455730754 234.186 473 7.885 731126555492712918 731117724897260902 4364 +1 1 0.618 0.618 -58.329 1.000 1.000 150.549 C22H26O7 [M + H]+ C22H27O7+ HOCAAINDJYNCFZ InChI=1S/C22H26O7/c1-24-16-6-5-12(7-17(16)25-2)21-14-10-29-22(15(14)11-28-21)13-8-18(26-3)20(23)19(9-13)27-4/h5-9,14-15,21-23H,10-11H2,1-4H3 4-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC)OC 2.600 162997269;162997270 COCONUT:(CNP0270766);SUPERNATURAL:(SN0130874);PUBCHEM:(162997269 162997270);LOTUS:(Q105031173) 271581186 403.176 473 7.885 731126562656584190 731117724935009642 4365 +1 1 0.257 0.257 -324.484 1.000 1.000 76.137 C24H33NO7 [M + H]+ C24H34NO7+ KOEZVGVALFAIMS InChI=1S/C24H33NO7/c1-16(6-8-20(26)31-14-11-25-9-12-30-13-10-25)5-7-18-22(28-3)17(2)19-15-32-24(27)21(19)23(18)29-4/h5H,6-15H2,1-4H3 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(trideuteriomethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)OC 3.000 29983936;71750449;57369365 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(29983936 71750449 57369365);DSSTox:(DTXSID30157455) 137506062338 448.234 473 7.886 731126566213354038 731117724972758382 4366 +1 1 0.274 0.274 -323.949 0.984 0.009 18.296 C20H25NO5 [M + Na]+ C20H25NNaO5+ KDIKNBJFJOYFNY InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22) 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide COC1=C(C=C(C=C1)CCNC(=O)CC2=CC(=C(C=C2)OC)OC)OC 3.000 67318 COCONUT:(CNP0297547);NORMAN:(NS00024514);SUPERNATURAL:(SN0182517);PUBCHEM:(67318);DSSTox:(DTXSID20160857);GNPS:(CCMSLIB00000079967);PUBMED:(null) 137442365506 382.163 473 7.888 731126552418288045 731117725014701426 4367 +1 1 0.232 0.232 -71.131 1.000 1.000 231.301 C15H22O [M - H2O + H]+ C15H21+ JIJQKFPGBBEJNF InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3 Curlone CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 4.000 9815837;14287405;162999608;10921989;196216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037068);TeroMol:(TKC042728 TKC136005);BloodExposome:(196216);SUPERNATURAL:(SN0166318);MESH:(196216);FooDB:(FDB016052);PUBCHEM:(9815837 14287405 162999608 10921989 196216);COCONUT:(CNP0273254);CHEBI:(176639);DSSTox:(DTXSID001002746 DTXSID301318158);LOTUS:(Q67879736 Q105129135);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JIJQKFPGBBEJNF-UHFFFAOYSA-N) 138310320254 201.164 473 7.889 731126668160108309 731117725052450166 4368 +1 1 0.148 0.148 -83.784 1.000 1.000 148.064 C15H24O [M - H2O + H]+ C15H23+ DGKLUHYAEJEIKG InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h5-6,12-14,16H,7-9H2,1-4H3 CC1=CCC(CC2C1CC=C2C)C(C)(C)O 3.672 TeroMol:(TKC035338) 8388608 203.180 473 7.890 731126669229655856 731117725086004602 4369 +1 1 0.074 0.074 -377.723 1.000 0.999 67.050 C17H19NO6 [M + H]+ C17H20NO6+ SGFADPVAFNZBOF InChI=1S/C17H19NO6/c19-10-12-23-17(21)18-9-11-22-14-5-7-16(8-6-14)24-15-3-1-13(20)2-4-15/h1-8,19-20H,9-12H2,(H,18,21) 2-hydroxyethyl N-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]carbamate C1=CC(=CC=C1O)OC2=CC=C(C=C2)OCCNC(=O)OCCO 2.141 139597061 NORMAN:(NS00067365);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(139597061);DSSTox:(DTXSID301028690);PUBCHEMANNOTATIONDRUG:(null) 137539878914 334.129 473 7.891 731126547909411198 731117725127947646 4370 +1 1 0.145 0.145 -385.346 1.000 1.000 107.557 C30H33NO8 [M + H]+ C30H34NO8+ GFEXERHAOQWXNN InChI=1S/C30H33NO8/c1-35-21-12-22(38-8-4-7-32)18-13-31-20-11-23-28(17-6-5-16(21)26(18)27(17)20)29(33)19(14-39-23)15-9-24(36-2)30(34)25(10-15)37-3/h9-12,19,29,31-34H,4-8,13-14H2,1-3H3 4-(4-hydroxy-3,5-dimethoxyphenyl)-13-(3-hydroxypropoxy)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,7,9(19),12,14,16(20)-hexaen-3-ol COC1=CC(=CC(=C1O)OC)C2COC3=C(C2O)C4=C5C(=C3)NCC6=C(C=C(C(=C65)CC4)OC)OCCCO 3.200 162824335;162824336;162824337 COCONUT:(CNP0088163);SUPERNATURAL:(SN0104096);PUBCHEM:(162824335 162824336 162824337) 3145730 536.229 474 7.894 731126689001605028 731117725165696386 4371 +1 1 0.075 0.075 -527.044 1.000 0.917 51.863 C29H29NO5 [M + H]+ C29H30NO5+ CNCQQZQRIXUPLG InChI=1S/C29H29NO5/c1-29(2)14-22-28(23(31)15-29)20(17-4-5-24-25(10-17)35-16-34-24)12-21-19-13-27-26(32-8-3-9-33-27)11-18(19)6-7-30(21)22/h4-5,10-13,20H,3,6-9,14-16H2,1-2H3 4-(2H-1,3-benzodioxol-5-yl)-8,8-dimethyl-17,21-dioxa-11-azapentacyclo[12.9.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²²]tricosa-1(23),2,5(10),14,16(22)-pentaen-6-one CC1(CC2=C(C(C=C3N2CCC4=CC5=C(C=C43)OCCCO5)C6=CC7=C(C=C6)OCO7)C(=O)C1)C 5.000 17580307;40920323;40943803 COCONUT:(CNP0409521);SUPERNATURAL:(SN0050304);PUBCHEM:(17580307 40920323 40943803) 3145730 472.213 474 7.899 731126681359583095 731117725203445126 4372 +1 1 0.045 0.045 -327.932 1.000 1.000 84.164 C15H19NO5 [M + H]+ C15H20NO5+ ZPEBIYSLXAZTMQ InChI=1S/C15H19NO5/c1-4-21-15(18)10-16-14(17)8-6-11-5-7-12(19-2)13(9-11)20-3/h5-9H,4,10H2,1-3H3,(H,16,17) Ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]acetate CCOC(=O)CNC(=O)C=CC1=CC(=C(C=C1)OC)OC 1.910 4036768;5994118 SUPERNATURAL:(SN0476501);PUBCHEM:(4036768 5994118) 1048578 294.134 474 7.902 731126551952720287 731117725241193866 4373 +1 1 0.125 0.150 -405.266 1.000 0.998 29.359 C31H38N2O11 [M + H]+ C31H39N2O11+ JJYCENBZIMIWTM InChI=1S/C31H38N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h9-14,23,25-26,29,34-36H,7-8H2,1-6H3,(H2,32,39)(H,33,37) [(3R,4S,5R,6S)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbutyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CCC(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O 3.500 118796856;101699023;54682508;54738155 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(118796856);PUBCHEM:(118796856 101699023 54682508 54738155);DSSTox:(DTXSID601316470);PUBMED:(null) 137522839622 615.256 474 7.903 731126569245835863 731117725278942606 4374 +1 1 0.031 0.031 -397.008 0.631 0.949 36.117 C15H15F2N5O2 [M + Na]+ C15H15F2N5NaO2+ GSJOYFAUMSHIJL InChI=1S/C15H15F2N5O2/c1-7-14(24)22(3)11-6-18-15(20-13(11)21(7)2)19-8-4-9(16)12(23)10(17)5-8/h4-7,23H,1-3H3,(H,18,19,20) (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one CC1C(=O)N(C2=CN=C(N=C2N1C)NC3=CC(=C(C(=C3)F)O)F)C 1.900 127053603;131839666 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(127053603 131839666) 16777218 358.109 474 7.907 731126559271780828 731117725316691346 4375 +1 1 0.244 0.244 -267.216 1.000 1.000 57.369 C16H19NO4 [M + H]+ C16H20NO4+ JFQIRPPMTWPZLI InChI=1S/C16H19NO4/c1-11-8-17(9-12(2)21-11)16(18)6-4-13-3-5-14-15(7-13)20-10-19-14/h3-7,11-12H,8-10H2,1-2H3 (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one CC1CN(CC(O1)C)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.283 7111679;5731099;742798;92915311;92915312;1344569;2904383 SUPERNATURAL:(SN0164172);PUBCHEM:(7111679 5731099 742798 92915311 92915312 1344569 2904383);PUBMED:(null) 1048642 290.139 475 7.909 731126553940820405 731117725354440086 4376 +1 2 0.013 0.024 -736.964 0.247 0.246 111.339 C28H35N5O7 [M + H]+ C28H36N5O7+ VRDVFWVEPOGYQS InChI=1S/C28H35N5O7/c1-18-5-3-4-6-21(18)29-28(39)30-22-8-7-19(13-24(22)40-2)14-25(35)33-16-20(34)15-23(33)27(38)32-11-9-31(10-12-32)17-26(36)37/h3-8,13,20,23,34H,9-12,14-17H2,1-2H3,(H,36,37)(H2,29,30,39) 2-[4-[4-Hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)N3CC(CC3C(=O)N4CCN(CC4)CC(=O)O)O)OC -1.600 58804726;23647840 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(58804726 23647840) 16777218 554.261 475 7.910 731126641635329586 731117725392188826 4377 +1 1 0.034 0.034 -321.818 1.000 1.000 49.863 C30H34N2O9 [M - H2O + H]+ C30H33N2O8+ HFDZXRDFODGUNV InChI=1S/C30H34N2O9/c1-16(2)8-25(35)32(13-17-4-5-22-23(10-17)40-15-39-22)21-12-20(30(37)31-6-7-33)26-19-9-18(14-34)11-24(38-3)28(19)41-29(26)27(21)36/h4-5,8-12,21,26-27,29,33-34,36H,6-7,13-15H2,1-3H3,(H,31,37) 3-[1,3-benzodioxol-5-ylmethyl(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-1-carboxamide CC(=CC(=O)N(CC1=CC2=C(C=C1)OCO2)C3C=C(C4C(C3O)OC5=C4C=C(C=C5OC)CO)C(=O)NCCO)C 1.200 4170968;6722554 PUBCHEM:(4170968 6722554) 2 549.224 475 7.910 731126573494665859 731117725429937566 4378 +1 1 0.012 0.012 -293.802 0.993 0.556 82.265 C25H45NO14 [M + H]+ C25H46NO14+ YPTAQUWOXZOGCB InChI=1S/C25H45NO14/c1-2-7-34-12-14-36-16-17-37-15-13-35-8-3-21(27)26-25(18-38-9-4-22(28)29,19-39-10-5-23(30)31)20-40-11-6-24(32)33/h2-20H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33) 3-[3-(2-Carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid CCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O -2.300 164133354 PUBCHEM:(164133354) 2 584.293 475 7.911 731126569862398573 731117725467686306 4379 +1 1 0.131 0.131 -107.852 1.000 1.000 115.917 C11H8O4 [M + H]+ C11H9O4+ ZNDGZPZHQOZWBB InChI=1S/C11H8O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2,4,6H,7H2,1H3 3-(1,3-Benzodioxole-5-yl)propiolic acid methyl ester COC(=O)C#CC1=CC2=C(C=C1)OCO2 1.944 10976573 PUBCHEM:(10976573) 2 205.050 475 7.911 731126573553386125 731117725509629350 4380 +1 1 0.596 0.803 -165.230 1.000 0.964 78.762 C18H17NO4 [M + H]+ C18H18NO4+ PMRDPCAGHFQFMZ InChI=1S/C18H17NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-12,20-21H,1H3,(H,19,22) COC1=C(C=CC(=C1)C=CC(=O)NC=CC2=CC=C(C=C2)O)O 2.884 163156970;139292013 COCONUT:(CNP0462141);SUPERNATURAL:(SN0289610);PUBCHEM:(163156970 139292013) 3145730 312.124 475 7.912 731126555073282507 731117725589321134 4382 +1 1 0.996 0.996 -87.588 1.000 0.986 61.293 C13H15NO3S [M + H]+ C13H16NO3S+ NQEKQBBMNJHRSW InChI=1S/C13H15NO3S/c1-18-7-6-14-13(15)5-3-10-2-4-11-12(8-10)17-9-16-11/h2-5,8H,6-7,9H2,1H3,(H,14,15) (E)-3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)prop-2-enamide CSCCNC(=O)C=CC1=CC2=C(C=C1)OCO2 2.037 154975414 PUBCHEM:(154975414) 2 266.085 475 7.912 731126575193359001 731117725547378090 4381 +1 1 0.018 0.018 -439.962 0.908 0.827 9.669 C15H14F3NO2 [M + H]+ C15H15F3NO2+ DICIENBIINLPFI InChI=1S/C15H14F3NO2/c1-2-20-11-4-6-12(7-5-11)21-14-8-3-10(9-13(14)19)15(16,17)18/h3-9H,2,19H2,1H3 2-(4-Ethoxyphenoxy)-5-(trifluoromethyl)aniline CCOC1=CC=C(C=C1)OC2=C(C=C(C=C2)C(F)(F)F)N 4.372 2392341 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(2392341);PUBMED:(null) 67108930 298.106 475 7.913 731126560098058727 731117725664818614 4384 +1 1 0.016 0.020 -389.483 0.999 0.998 38.765 C30H34N2O9 [M + Na]+ C30H34N2NaO9+ BGHIUZDGPHSOIT InChI=1S/C30H34N2O9/c1-8-12(2)30(38)41-11-19-20-15(23(33)13(3)27(39-6)25(20)35)9-17-22-21-16(10-18(31(22)5)29(37)32(17)19)24(34)14(4)28(40-7)26(21)36/h8,17-19,22,29,37H,9-11H2,1-7H3 {12-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4CC5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)O)C(=O)C(=C(C2=O)OC)C 1.300 9915961;5352101;20056261;6326666;5049;54608526 COCONUT:(CNP0233546);SUPERNATURAL:(SN0024734);PUBCHEM:(9915961 5352101 20056261 6326666 5049 54608526);LOTUS:(Q105100665 Q104935547) 271581186 589.217 475 7.914 731126664632698612 731117725702567354 4385 +1 1 0.766 0.766 -119.161 1.000 1.000 54.072 C18H22N2O4 [M + H]+ C18H23N2O4+ SNHCUZMTXUDHRA InChI=1S/C18H22N2O4/c1-13(2)18(22)20-9-7-19(8-10-20)17(21)6-4-14-3-5-15-16(11-14)24-12-23-15/h3-6,11,13H,7-10,12H2,1-2H3 1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one CC(C)C(=O)N1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.006 51165788 PUBCHEM:(51165788) 2 331.166 475 7.914 731126576090940068 731117725740316094 4386 +1 1 0.016 0.016 -556.147 1.000 1.000 99.234 C17H21NO4S [M + H]+ C17H22NO4S+ JCHPOTOEIRYEPD InChI=1S/C17H21NO4S/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-thienyl)-, diethyl ester CCOC(=O)C1=C(NC(=C(C1C2=CC=CS2)C(=O)OCC)C)C 3.000 211447 NORMAN:(NS00017081);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(211447);DSSTox:(DTXSID80177688);PUBMED:(null) 137506324546 336.127 475 7.915 731126668378212122 731117725820007878 4388 +1 1 0.051 0.051 -386.480 1.000 1.000 73.875 C17H26N2O4 [M + H]+ C17H27N2O4+ RIFIQHZDDOCJJH InChI=1S/C17H26N2O4/c1-3-5-8-22-15-11-14(17(20)19-7-10-21-13-19)12-16(18-15)23-9-6-4-2/h11-12H,3-10,13H2,1-2H3 Oxazolidine, 3-((2,6-dibutoxy-4-pyridinyl)carbonyl)- CCCCOC1=CC(=CC(=N1)OCCCC)C(=O)N2CCOC2 3.100 3044881 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3044881);DSSTox:(DTXSID40206509) 137506062338 323.197 475 7.920 731126564829233696 731117725857756618 4389 +1 1 0.044 0.044 -244.134 1.000 1.000 212.706 C18H19NO3 [M + H]+ C18H20NO3+ VLMJDZQHHMSRSZ InChI=1S/C18H19NO3/c1-20-16-4-2-13(3-5-16)10-19-7-6-14-8-17-18(22-12-21-17)9-15(14)11-19/h2-5,8-9H,6-7,10-12H2,1H3 6-[(4-methoxyphenyl)methyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline COC1=CC=C(C=C1)CN2CCC3=CC4=C(C=C3C2)OCO4 3.100 15690617 COCONUT:(CNP0147559);SUPERNATURAL:(SN0393491);PUBCHEM:(15690617);PUBMED:(null);KNAPSACK:(VLMJDZQHHMSRSZ-UHFFFAOYSA-N) 3145810 298.144 475 7.921 731126585096110913 731117725899699662 4390 +1 1 0.674 0.674 -181.579 1.000 1.000 64.683 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 475 7.923 731126563470279178 731117725941642706 4391 +1 1 0.174 0.174 -340.600 1.000 0.448 78.827 C19H33NO9 [M + H]+ C19H34NO9+ MFTXKZAFESDGQM InChI=1S/C19H33NO9/c1-25-16-8-3-4-10(17(26-2)12(8)20-18-9(16)5-6-27-18)28-19-15(24)14(23)13(22)11(7-21)29-19/h8-24H,3-7H2,1-2H3 2-[(4,8-Dimethoxy-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrofuro[2,3-b]quinolin-9-ium-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol COC1C2CCC(C(C2NC3C1CCO3)OC)OC4C(C(C(C(O4)CO)O)O)O -1.600 163118854;163118855;163118856;163118857;163118858;163118859 COCONUT:(CNP0438252);SUPERNATURAL:(SN0015406);PUBCHEM:(163118854 163118855 163118856 163118857 163118858 163118859) 3145730 420.224 475 7.924 731126591463064463 731117725979391446 4392 +1 1 0.022 0.022 -168.853 0.998 0.987 14.015 C15H23F3O [M + H]+ C15H24F3O+ ZFHLFEKFXBTNCC InChI=1S/C15H23F3O/c1-4-5-6-7-8-9-10-11-13(15(16,17)18)12-14(2,3)19/h4-5,8-9,12,19H,6-7,10-11H2,1-3H3 2-Methyl-4-(trifluoromethyl)trideca-3,7,11-trien-2-ol CC=CCCC=CCCC(=CC(C)(C)O)C(F)(F)F 4.600 87893317;87893510;91373366 PUBCHEM:(87893317 87893510 91373366) 2 277.178 475 7.925 731126567702331969 731117726021334490 4393 +1 1 0.210 0.210 -149.113 1.000 1.000 202.398 C13H14O3 [M + H]+ C13H15O3+ JRWKMIYLVXKKAN InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3 Bitalin A CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)CO 1.700 10262829;25763836;12414277 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0240267);HMDB:(HMDB0040358);CHEBI:(174109);SUPERNATURAL:(SN0173531);MESH:(25763836);FooDB:(FDB020086);PUBCHEM:(10262829 25763836 12414277);DSSTox:(DTXSID301318603);LOTUS:(Q104250520 Q105134140);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JRWKMIYLVXKKAN-UHFFFAOYSA-N) 138297737342 219.102 476 7.925 731126568117568076 731117726059083230 4394 +1 1 0.045 0.045 -324.915 1.000 1.000 29.000 C15H19NO4 [M + Na]+ C15H19NNaO4+ GROWANOZUCHFOI InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17) 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2 2.700 85158775;10492770 COCONUT:(CNP0288099);SUPERNATURAL:(SN0113511);PUBCHEM:(85158775 10492770) 3145730 300.121 476 7.929 731126569698820706 731117726096831970 4395 +1 1 0.025 0.025 -538.880 1.000 0.989 40.783 C30H36N2O9 [M + H]+ C30H37N2O9+ MJUHDOMHRUTAHU InChI=1S/C30H36N2O9/c1-36-21-8-6-20(7-9-21)32-12-10-31(11-13-32)18-22-16-24(33)28(35)29(41-22)23(17-27(34)39-4)19-14-25(37-2)30(40-5)26(15-19)38-3/h6-9,14-16,23,35H,10-13,17-18H2,1-5H3 methyl 3-(3-hydroxy-6-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoate COC1=CC=C(C=C1)N2CCN(CC2)CC3=CC(=O)C(=C(O3)C(CC(=O)OC)C4=CC(=C(C(=C4)OC)OC)OC)O 2.900 124878709;124878710;110206412 COCONUT:(CNP0407888);SUPERNATURAL:(SN0227584);PUBCHEM:(124878709 124878710 110206412) 3145730 569.250 476 7.932 731126583288365841 731117726138775014 4396 +1 1 0.338 0.338 -142.867 1.000 0.997 58.912 C21H25NO6 [M + H]+ C21H26NO6+ CCQCXXDWJPWADP InChI=1S/C21H25NO6/c1-24-16-8-15(9-17(12-16)25-2)13-22-20(23)7-6-14-10-18(26-3)21(28-5)19(11-14)27-4/h6-12H,13H2,1-5H3,(H,22,23) (E)-N-[(3,5-dimethoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide COC1=CC(=CC(=C1)CNC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)OC 3.000 46590071 PUBCHEM:(46590071) 2 388.176 476 7.933 731126576434873007 731117726176523754 4397 +1 1 0.092 0.092 -345.261 1.000 1.000 74.177 C15H19NO4 [M + H]+ C15H20NO4+ QERYIRKWVQKWFT InChI=1S/C15H19NO4/c1-19-14-9-12(10-17)5-6-13(14)20-11-15(18)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8,11H2,1H3 3-methoxy-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzaldehyde COC1=C(C=CC(=C1)C=O)OCC(=O)N2CCCCC2 1.700 689832 COCONUT:(CNP0009768);SUPERNATURAL:(SN0303388);PUBCHEM:(689832) 3145730 278.139 476 7.939 731126570646733432 731117726218466798 4398 +1 1 0.174 0.174 -203.673 1.000 1.000 177.227 C19H21NO4 [M + H]+ C19H22NO4+ PEWYYIYWDVMLBT InChI=1S/C19H21NO4/c1-2-10-22-13-16-4-3-9-20(12-16)19(21)8-6-15-5-7-17-18(11-15)24-14-23-17/h1,5-8,11,16H,3-4,9-10,12-14H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]prop-2-en-1-one C#CCOCC1CCCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.300 90505400 PUBCHEM:(90505400) 2 328.155 477 7.943 731126588942287714 731117726256215538 4399 +1 1 0.124 0.124 -354.590 0.953 0.630 41.583 C30H25N3O6 [M + H]+ C30H26N3O6+ HUCUKSIUHDZMCE InChI=1S/C30H25N3O6/c34-26(31-20-9-11-23-25(16-20)30(38)33(28(23)36)17-21-7-4-14-39-21)19-8-10-22-24(15-19)29(37)32(27(22)35)13-12-18-5-2-1-3-6-18/h1-3,5-6,8-11,15-16,21H,4,7,12-14,17H2,(H,31,34) N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide C1CC(OC1)CN2C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)C4=CC5=C(C=C4)C(=O)N(C5=O)CCC6=CC=CC=C6 3.100 17362375 PUBCHEM:(17362375) 2 524.182 477 7.947 731126591098160003 731117726298158582 4400 +1 1 0.213 0.213 -177.455 1.000 0.999 39.950 C14H17NO3 [M + H]+ C14H18NO3+ WKWYNAMJWDRHBP InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) Fagaramide CC(C)CNC(=O)C=CC1=CC2=C(C=C1)OCO2 2.621 5281772;6436772;96931 COCONUT:(CNP0404565);CHEBI:(4966);SUPERNATURAL:(SN0413050);KEGG:(C10455);MESH:(5281772);PUBCHEM:(5281772 6436772 96931);DSSTox:(DTXSID001318385);LOTUS:(Q105307774 Q104200320 Q27106593);PUBMED:(null);KNAPSACK:(WKWYNAMJWDRHBP-UHFFFAOYSA-N) 137710535030 248.128 477 7.949 731126583460332316 731117726373656062 4402 +1 1 0.210 0.210 -126.001 0.925 0.630 9.451 C14H17NO3 [M + Na]+ C14H17NNaO3+ ZJQMLJFHCKTCSF InChI=1S/C14H17NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2 Benzyl 4-formylpiperidine-1-carboxylate C1CN(CCC1C=O)C(=O)OCC2=CC=CC=C2 1.600 2776272 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(2776272);DSSTox:(DTXSID20379942);PUBMED:(null) 137506062402 270.111 477 7.950 731126577185653434 731117726411404802 4403 +1 2 0.052 0.052 -145.848 0.092 0.184 47.434 C8H18N6O4 [M + H]+ C8H19N6O4+ ATNCAHIZJVBPEW InChI=1S/C8H18N6O4/c9-7(11-3-1-5(15)16)13-14-8(10)12-4-2-6(17)18/h7-8,11-12H,1-4,9-10H2,(H,15,16)(H,17,18) 3,3'-[Azobis[(aminomethylene)imino]]bispropanoic acid C(CNC(N)N=NC(N)NCCC(=O)O)C(=O)O -7.600 101025202 PUBCHEM:(101025202) 2 263.147 477 7.954 731126577688969929 731117726453347846 4404 +1 1 0.094 0.094 -251.282 0.833 0.894 82.630 C17H20Cl2O6 [M + H]+ C17H21Cl2O6+ VRQUWNJFCWXBFT InChI=1S/C17H20Cl2O6/c1-3-11(2)17(22)12-4-5-13(16(19)15(12)18)25-10-14(21)24-9-8-23-7-6-20/h4-5,20H,2-3,6-10H2,1H3 2-(2-Hydroxyethoxy)ethyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)OCCOCCO)Cl)Cl 3.300 44397078 PUBCHEM:(44397078);PUBMED:(null) 66 391.072 477 7.955 731126611780273310 731117726491096586 4405 +1 1 0.046 0.062 -467.665 1.000 1.000 67.311 C29H32N2O9 [M + H]+ C29H33N2O9+ KETRIXRSPNMILX InChI=1S/C29H32N2O9/c1-15-9-22(33)25(35)26(40-15)18(16-5-6-21(32)23(10-16)36-3)11-24(34)30-12-19-17-7-8-31(2)13-20(17)27(37-4)29-28(19)38-14-39-29/h5-6,9-10,18,32,35H,7-8,11-14H2,1-4H3,(H,30,34) 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-N-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)propanamide CC1=CC(=O)C(=C(O1)C(CC(=O)NCC2=C3C(=C(C4=C2CCN(C4)C)OC)OCO3)C5=CC(=C(C=C5)O)OC)O 2.100 127253851;129603335;129603336 COCONUT:(CNP0207281);SUPERNATURAL:(SN0183674);PUBCHEM:(127253851 129603335 129603336) 3145730 553.219 477 7.956 731126617463555320 731117726533039630 4406 +1 1 0.205 0.205 -301.049 1.000 0.948 36.311 C16H21NO4 [M - H2O + H]+ C16H20NO3+ RDAXHOIPDPHTNI InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-10-9-16(11-17,13(18)19)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19) 1-(Tert-butoxycarbonyl)-3-phenylpyrrolidine-3-carboxylic acid CC(C)(C)OC(=O)N1CCC(C1)(C2=CC=CC=C2)C(=O)O 2.300 44607703;34180153;34180158 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(44607703 34180153 34180158);DSSTox:(DTXSID80659671) 137506062338 274.144 477 7.957 731126577915462356 731117726570788370 4407 +1 1 0.105 0.105 -169.411 1.000 1.000 22.939 C15H19NO3 [M + Na]+ C15H19NNaO3+ KKVCWSSRIZSIRC InChI=1S/C15H19NO3/c1-19-14(17)11-16-9-7-13(8-10-16)15(18)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3 Methyl 2-(4-benzoylpiperidin-1-yl)acetate COC(=O)CN1CCC(CC1)C(=O)C2=CC=CC=C2 2.000 133948703 PUBCHEM:(133948703) 2 284.126 477 7.958 731126592763298725 731117726608537110 4408 +1 1 0.244 0.244 -179.376 1.000 0.997 45.945 C13H17NO2 [M + H]+ C13H18NO2+ FUFXUDYTHVEYBS InChI=1S/C13H17NO2/c15-13(12-4-2-1-3-5-12)6-7-14-8-10-16-11-9-14/h1-5H,6-11H2 3-Morpholino-1-phenylpropan-1-one C1COCCN1CCC(=O)C2=CC=CC=C2 1.200 408261;3827413 NORMAN:(NS00043049);PUBCHEM:(408261 3827413);DSSTox:(DTXSID10483542 DTXSID40144518 DTXSID60328232);PUBMED:(null) 137439215682 220.134 478 7.958 731126592910099373 731117726646285850 4409 +1 1 0.168 0.168 -264.843 1.000 0.997 58.144 C14H15NO3 [M + H]+ C14H16NO3+ MYCLZXLZJJFDEC InChI=1S/C14H15NO3/c1-17-12-6-4-11(5-7-12)9-14(16)15-10-13-3-2-8-18-13/h2-8H,9-10H2,1H3,(H,15,16) N-(2-furylmethyl)-2-(4-methoxyphenyl)acetamide COC1=CC=C(C=C1)CC(=O)NCC2=CC=CO2 1.700 710505 SUPERNATURAL:(SN0238488);PUBCHEM:(710505) 1048578 246.113 478 7.959 731126589923754872 731117726763726374 4412 +1 3 0.100 0.100 -174.099 0.037 0.270 44.326 C14H14N2O4S [M + K]+ C14H14KN2O4S+ KGYQQFCYDKENCF InChI=1S/C14H14N2O4S/c1-15-14-16(2)13(19)11(21-14)7-9-3-5-10(6-4-9)20-8-12(17)18/h3-7H,8H2,1-2H3,(H,17,18) 2-[4-[(3-Methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid CN=C1N(C(=O)C(=CC2=CC=C(C=C2)OCC(=O)O)S1)C 2.100 5136597;7326423;6281177;6392517 PUBCHEM:(5136597 7326423 6281177 6392517) 2 345.030 478 7.959 731126598794707970 731117726801475114 4413 +1 1 0.130 0.130 -303.025 1.000 1.000 110.966 C18H28N2O4 [M + H]+ C18H29N2O4+ WZYWQNAHTWJGQZ InChI=1S/C18H28N2O4/c1-17(2,3)19-15(21)11-23-13-7-9-14(10-8-13)24-12-16(22)20-18(4,5)6/h7-10H,11-12H2,1-6H3,(H,19,21)(H,20,22) Acetamide, 2,2'-(1,4-phenylenebis(oxy))bis(N-(1,1-dimethylethyl)- CC(C)(C)NC(=O)COC1=CC=C(C=C1)OCC(=O)NC(C)(C)C 2.500 218936 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(218936);DSSTox:(DTXSID10194282) 137506062338 337.213 478 7.963 731126647993894499 731117726839223854 4414 +1 1 0.023 0.023 -227.748 1.000 1.000 26.792 C16H21NO4 [M + K]+ C16H21KNO4+ MMSIEQHHOJWQQS InChI=1S/C16H21NO4/c1-11-4-2-6-13(8-11)21-10-15(18)17-9-12-5-3-7-14(12)16(19)20/h2,4,6,8,12,14H,3,5,7,9-10H2,1H3,(H,17,18)(H,19,20) 2-[[[2-(3-Methylphenoxy)acetyl]amino]methyl]cyclopentane-1-carboxylic acid CC1=CC(=CC=C1)OCC(=O)NCC2CCCC2C(=O)O 2.400 65897982 PUBCHEM:(65897982) 2 330.111 478 7.964 731126581669364468 731117726876972594 4415 +1 1 0.458 0.458 -162.838 1.000 0.911 38.880 C15H19NO3 [M + K]+ C15H19KNO3+ KMIFWGXTEONPJP InChI=1S/C15H19NO3/c1-10(2)8-16-14(17)15(5-6-15)11-3-4-12-13(7-11)19-9-18-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,17) 1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)cyclopropane-1-carboxamide CC(C)CNC(=O)C1(CC1)C2=CC3=C(C=C2)OCO3 2.600 113198808 PUBCHEM:(113198808) 2 300.100 478 7.966 731126583800070955 731117726914721334 4416 +1 1 0.047 0.047 -231.632 0.845 0.606 8.407 C22H19N5O2 [M + Na]+ C22H19N5NaO2+ FEZUIXBPOZHUAQ InChI=1S/C22H19N5O2/c1-13-7-6-10-16(24-13)22(29)27-17-12-19-18(11-15(17)21(28)23-2)25-20(26-19)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,23,28)(H,25,26)(H,27,29) N-methyl-6-[(6-methylpyridine-2-carbonyl)amino]-2-phenyl-1H-benzimidazole-5-carboxamide CC1=NC(=CC=C1)C(=O)NC2=CC3=C(C=C2C(=O)NC)NC(=N3)C4=CC=CC=C4 3.500 165368466 PUBCHEMANNOTATIONBIO;PUBCHEM:(165368466) 16777218 408.143 478 7.966 731126582562751243 731117726952470074 4417 +1 1 0.665 0.665 -182.018 1.000 1.000 141.695 C23H26O7 [M + H]+ C23H27O7+ FGPFMACOBGPDPV InChI=1S/C23H26O7/c1-13(24)30-19-8-6-15(10-21(19)27-4)23-17-12-28-22(16(17)11-29-23)14-5-7-18(25-2)20(9-14)26-3/h5-10,16-17,22-23H,11-12H2,1-4H3 Pinoresinol-4''-Methyl Ether Acetate CC(=O)OC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC 2.700 21722916;21722944;14655077;102056189 COCONUT:(CNP0080476);SUPERNATURAL:(SN0085198);PUBCHEM:(21722916 21722944 14655077 102056189);LOTUS:(Q104994997) 271581186 415.176 478 7.966 731126596596892618 731117726990218814 4418 +1 1 0.071 0.071 -236.549 1.000 1.000 168.079 C19H23NO5 [M + H]+ C19H24NO5+ XSIAIKDIIHRNAM InChI=1S/C19H23NO5/c21-18(20-9-2-1-3-10-20)14-25-19(22)8-6-15-5-7-16-17(13-15)24-12-4-11-23-16/h5-8,13H,1-4,9-12,14H2 (2-oxo-2-piperidin-1-ylethyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate C1CCN(CC1)C(=O)COC(=O)C=CC2=CC3=C(C=C2)OCCCO3 2.600 7725162 PUBCHEM:(7725162) 2 346.166 478 7.966 731126607976039520 731117727032161858 4419 +1 1 0.172 0.172 -195.283 1.000 0.998 28.597 C16H21NO4 [M + Na]+ C16H21NNaO4+ NJRONXOELMBCSE InChI=1S/C16H21NO4/c1-2-20-15(18)14-9-6-10-17(11-14)16(19)21-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3 1-Benzyl 3-ethyl piperidine-1,3-dicarboxylate CCOC(=O)C1CCCN(C1)C(=O)OCC2=CC=CC=C2 2.300 17999271;16091193;40634406 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17999271 16091193 40634406);DSSTox:(DTXSID20654529 DTXSID30592327 DTXSID50582129) 137506062338 314.137 478 7.968 731126690763212731 731117727078299206 4420 +1 1 0.120 0.120 -316.632 1.000 1.000 74.120 C21H23NO6 [M + H]+ C21H24NO6+ NEPBDEDAABKOQS InChI=1S/C21H23NO6/c1-24-17-7-6-13(9-18(17)25-2)16(23)8-15(12-22)14-10-19(26-3)21(28-5)20(11-14)27-4/h6-7,9-11,15H,8H2,1-5H3 4-(3,4-dimethoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile COC1=C(C=C(C=C1)C(=O)CC(C#N)C2=CC(=C(C(=C2)OC)OC)OC)OC 2.800 3451871;1773930;1773931 COCONUT:(CNP0367373);SUPERNATURAL:(SN0243341);PUBCHEM:(3451871 1773930 1773931) 3145730 386.161 478 7.969 731126609532126315 731117727116047946 4421 +1 1 0.269 0.269 -239.604 1.000 1.000 88.732 C15H19NO3 [M + H]+ C15H20NO3+ WQOSVYASWDJHLK InChI=1S/C15H19NO3/c17-14(7-6-12-4-2-1-3-5-12)16-10-8-13(9-11-16)15(18)19/h1-5,13H,6-11H2,(H,18,19) 1-(3-Phenylpropanoyl)piperidine-4-carboxylic acid C1CN(CCC1C(=O)O)C(=O)CCC2=CC=CC=C2 1.600 6930824;2813193 CHEBI:(183768);PUBCHEM:(6930824 2813193);PUBMED:(null) 98 262.144 478 7.969 731126648451073646 731117727157990990 4422 +1 1 0.904 0.904 -127.480 1.000 0.996 37.570 C17H17NO3 [M + H]+ C17H18NO3+ BRQQPHKRRCUYLA InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19) methyl 3-phenyl-2-(phenylformamido)propanoate COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2 3.084 119078057;119078059;569674;684238;684239;11483126 COCONUT:(CNP0352811);NORMAN:(NS00097319);CHEBI:(181041);SUPERNATURAL:(SN0033592);PUBCHEM:(119078057 119078059 569674 684238 684239 11483126);LOTUS:(Q110169806);GNPS:(CCMSLIB00000851077);PUBMED:(null) 271847522 284.129 478 7.970 731126609955751030 731117727199934034 4423 +1 1 0.324 0.324 -288.685 1.000 1.000 181.762 C17H29NO2 [M + H]+ C17H30NO2+ MSUGIXBDDWIMPG InChI=1S/C17H29NO2/c1-6-18-16(19)12-14(3)9-7-8-13(2)10-11-15-17(4,5)20-15/h8,12,15H,6-7,9-11H2,1-5H3,(H,18,19) 2,6-Nonadienamide, 9-(3,3-dimethyloxiranyl)-N-ethyl-3,7-dimethyl- CCNC(=O)C=C(C)CCC=C(C)CCC1C(O1)(C)C 3.800 6440903 MESH:(6440903);PUBCHEM:(6440903);PUBMED:(null) 70 280.228 479 7.982 731126594524906423 731117727237682774 4424 +1 1 0.970 0.984 -43.864 1.000 0.998 59.082 C15H17NO3 [M + H]+ C15H18NO3+ BLPUOQGPBJPXRL InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2 Ilepcimide C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.826 21580212;641115;54930 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0127219);HMDB:(HMDB0248485);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(54930 641115);CHEBI:(177671);SUPERNATURAL:(SN0028911);MESH:(54930 641115);PUBCHEM:(21580212 641115 54930);DSSTox:(DTXSID60865096);LOTUS:(Q104938087 Q23823893 Q5997605);PUBMED:(null) 137798615150 260.128 479 7.983 731126598597575670 731117727275431514 4425 +1 1 0.078 0.078 -298.338 1.000 1.000 44.795 C17H23NO4 [M + H]+ C17H24NO4+ PFNKJQANAHXURN InChI=1S/C17H23NO4/c1-21-14-5-4-12(17(6-7-17)10-16(19)20)9-15(14)22-13-3-2-8-18-11-13/h4-5,9,13,18H,2-3,6-8,10-11H2,1H3,(H,19,20) 2-[1-(4-Methoxy-3-piperidin-3-yloxyphenyl)cyclopropyl]acetic acid COC1=C(C=C(C=C1)C2(CC2)CC(=O)O)OC3CCCNC3 0.100 117490680 PUBCHEM:(117490680) 2 306.171 479 7.983 731126694038964166 731117727313180254 4426 +1 1 0.297 0.297 -271.014 1.000 1.000 73.645 C29H31NO5 [M + H]+ C29H32NO5+ JBTXBDAVVNPGSK InChI=1S/C29H31NO5/c1-4-28(31)35-25-11-10-20-14-24-22-16-27(34-18-19-8-6-5-7-9-19)26(32-2)15-21(22)12-13-30(24)17-23(20)29(25)33-3/h5-11,15-16,24H,4,12-14,17-18H2,1-3H3 (3,9-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) propanoate CCC(=O)OC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OCC5=CC=CC=C5)C=C1)OC 5.000 56932601 PUBCHEM:(56932601) 2 474.228 479 7.985 731126615496426720 731117727350928994 4427 +1 1 0.072 0.072 -291.495 0.993 0.898 33.508 C17H23NO5 [M + Na]+ C17H23NNaO5+ LUVXDMFUUZGFST InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-10-8-14(9-11-18)22-13-6-4-12(5-7-13)15(19)20/h4-7,14H,8-11H2,1-3H3,(H,19,20) 4-(1-(Tert-butoxycarbonyl)piperidin-4-yloxy)benzoic acid CC(C)(C)OC(=O)N1CCC(CC1)OC2=CC=C(C=C2)C(=O)O 2.900 7169776;2794649 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(7169776 2794649);DSSTox:(DTXSID50383294);PUBMED:(null) 137506062402 344.147 479 7.985 731126597372838870 731117727392872038 4428 +1 1 0.241 0.241 -77.312 1.000 1.000 301.074 C15H20O3 [M + H]+ C15H21O3+ GAWKUNMREBFQOL InChI=1S/C15H20O3/c1-9-6-13(16)7-12-5-4-11(8-15(9,12)3)10(2)14(17)18/h7,9,11H,2,4-6,8H2,1,3H3,(H,17,18) Tessaric Acid CC1CC(=O)C=C2C1(CC(CC2)C(=C)C(=O)O)C 2.600 14527133;14527134;146682538 COCONUT:(CNP0346117);TeroMol:(TKC040001);SUPERNATURAL:(SN0100760);PUBCHEM:(14527133 14527134 146682538);LOTUS:(Q105005673 Q105005674);PUBMED:(null);KNAPSACK:(GAWKUNMREBFQOL-UHFFFAOYSA-N) 279969874 249.149 479 7.985 731126651269645952 731117727501923946 4429 +1 1 0.209 0.209 -229.102 1.000 0.578 52.717 C15H21NO2 [M + H]+ C15H22NO2+ YFSJZMANJNLCOQ InChI=1S/C15H21NO2/c1-3-15(12-7-6-8-13(17)11-12)9-4-5-10-16(2)14(15)18/h6-8,11,17H,3-5,9-10H2,1-2H3 3-Ethyl-3-(3-hydroxyphenyl)-1-methylazepan-2-one CCC1(CCCCN(C1=O)C)C2=CC(=CC=C2)O 2.600 6931887;6931888;2794573 NORMAN:(NS00061677);PUBCHEM:(6931887 6931888 2794573);DSSTox:(DTXSID00992113) 137439215618 248.165 479 7.988 731126597750326241 731117727548061294 4432 +1 1 0.046 0.046 -377.791 1.000 1.000 159.564 C23H29NO2 [M + H]+ C23H30NO2+ BZTQWDPAEGAWRE InChI=1S/C23H29NO2/c1-15(2)12-17-6-8-18(9-7-17)16(3)23-20-14-22(26-5)21(25-4)13-19(20)10-11-24-23/h6-9,13-16H,10-12H2,1-5H3 6,7-dimethoxy-1-{1-[4-(2-methylpropyl)phenyl]ethyl}-3,4-dihydroisoquinoline CC(C)CC1=CC=C(C=C1)C(C)C2=NCCC3=CC(=C(C=C32)OC)OC 5.300 6996671;3782839;1208183;3911868 COCONUT:(CNP0298000);SUPERNATURAL:(SN0039890);PUBCHEM:(6996671 3782839 1208183 3911868) 3145730 352.228 479 7.989 731126610652005516 731117727585810034 4433 +1 1 0.239 0.239 -282.782 1.000 1.000 85.451 C17H23NO5 [M + H]+ C17H24NO5+ FHJOVTQCMWAEMI InChI=1S/C17H23NO5/c1-12(11-18-7-9-23-10-8-18)15(19)13-5-6-14(20-2)17(22-4)16(13)21-3/h5-6H,1,7-11H2,2-4H3 2-Morpholinomethyl-2',3',4'-trimethoxyacrylophenone COC1=C(C(=C(C=C1)C(=O)C(=C)CN2CCOCC2)OC)OC 1.600 130466 MESH:(130466);PUBCHEM:(130466);DSSTox:(DTXSID30143499);PUBMED:(null) 137438953542 322.166 479 7.989 731126600057193496 731117727627753078 4434 +1 1 0.038 0.038 -365.509 0.517 0.673 30.533 C27H35N5O5 [M + H]+ C27H36N5O5+ OVGHRBQJPNICFZ InChI=1S/C27H35N5O5/c33-25(28-23-11-15-31(16-12-23)26(34)36-19-21-7-3-1-4-8-21)30-29-24-13-17-32(18-14-24)27(35)37-20-22-9-5-2-6-10-22/h1-10,23-24,29H,11-20H2,(H2,28,30,33) benzyl 4-[(N'-{1-[(benzyloxy)carbonyl]piperidin-4-yl}hydrazinecarbonyl)amino]piperidine-1-carboxylate C1CN(CCC1NC(=O)NNC2CCN(CC2)C(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4 3.000 137823695 PUBCHEM:(137823695) 2 510.271 480 7.992 731126602380837940 731117727740999298 4437 +1 3 0.054 0.054 -452.226 0.012 0.013 64.826 C23H33N5O5 [M + Na]+ C23H33N5NaO5+ MIYJLBWQHYOFLR InChI=1S/C23H33N5O5/c1-13(2)10-17-22(32)25-14(3)20(30)24-12-19(29)27-18(11-16-8-6-5-7-9-16)23(33)26-15(4)21(31)28-17/h5-9,13-15,17-18H,10-12H2,1-4H3,(H,24,30)(H,25,32)(H,26,33)(H,27,29)(H,28,31) 12-benzyl-3,9-dimethyl-6-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone CC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC2=CC=CC=C2)C)CC(C)C 1.200 102451380;162876585 COCONUT:(CNP0141827);SUPERNATURAL:(SN0226960);PUBCHEM:(102451380 162876585) 3145730 482.239 480 7.992 731126606688388183 731117727699056254 4436 +1 1 0.370 0.424 -375.534 1.000 1.000 48.917 C18H23NO5 [M + H]+ C18H24NO5+ JIFCUHLDAWXNNS InChI=1S/C18H23NO5/c1-4-15-12-19(9-10-23-15)18(21)8-6-14-5-7-16(24-13(2)20)17(11-14)22-3/h5-8,11,15H,4,9-10,12H2,1-3H3 Morpholine, 2-ethyl-4-(4-hydroxy-3-methoxycinnamoyl)-, acetate CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC 2.100 6445050 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445050) 67108866 334.165 480 7.995 731126598547244011 731117727778748038 4438 +1 1 0.173 0.173 -221.749 1.000 1.000 221.730 C17H21NO3 [M + H]+ C17H22NO3+ USDFAFZPUOHPKV InChI=1S/C17H21NO3/c1-13(2)9-10-18-17(19)6-4-3-5-14-7-8-15-16(11-14)21-12-20-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,18,19) 5-(2H-1,3-benzodioxol-5-yl)-N-(3-methylbutyl)penta-2,4-dienamide CC(C)CCNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.571 54369482;45482110;88780277;88782815 COCONUT:(CNP0267633);SUPERNATURAL:(SN0378668);PUBCHEM:(54369482 45482110 88780277 88782815);LOTUS:(Q105278143 Q105278142);PUBMED:(null) 271581250 288.160 480 7.996 731126601185461289 731117727820691082 4439 +1 1 0.977 0.979 -51.230 1.000 1.000 210.963 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.145 480 7.998 731126627118843225 731117727896188562 4441 +1 1 0.098 0.098 -245.660 0.456 0.067 40.898 C17H19NO3 [M + Na]+ C17H19NNaO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 308.126 480 7.998 731126697583151104 731117727858439822 4440 +1 1 0.203 0.203 -234.404 1.000 1.000 77.199 C23H31NO3 [M + H]+ C23H32NO3+ ZNJJGGVTHHJCRN InChI=1S/C23H31NO3/c1-2-3-4-5-6-7-8-12-19-26-21-17-15-20(16-18-21)24-23(25)27-22-13-10-9-11-14-22/h9-11,13-18H,2-8,12,19H2,1H3,(H,24,25) Phenyl 4-(decyloxy)phenylcarbamate CCCCCCCCCCOC1=CC=C(C=C1)NC(=O)OC2=CC=CC=C2 7.295 20872829 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(20872829);PUBMED:(null) 16777282 370.238 480 8.000 731126604167611466 731117727938131606 4442 +1 1 0.042 0.042 -385.867 1.000 0.500 126.155 C20H25NO5 [M + H]+ C20H26NO5+ KLPOJDWFOJJRDU InChI=1S/C20H25NO5/c1-4-23-19-13-8-15-16(25-11-24-15)9-14(13)20-6-5-12(22-3)7-17(20)21(2)10-18(20)26-19/h5-6,8-9,12,17-19H,4,7,10-11H2,1-3H3 8Alpha-Ethoxyprecriwelline CCOC1C2=CC3=C(C=C2C45C=CC(CC4N(CC5O1)C)OC)OCO3 2.200 15483834;623748 COCONUT:(CNP0142300);SUPERNATURAL:(SN0188981);PUBCHEM:(15483834 623748);LOTUS:(Q105142751);KNAPSACK:(KLPOJDWFOJJRDU-UHFFFAOYSA-N) 271581202 360.181 480 8.001 731126627961898340 731117727975880346 4443 +1 1 0.088 0.088 -244.379 1.000 1.000 137.623 C16H21NO4 [M + H]+ C16H22NO4+ NJRONXOELMBCSE InChI=1S/C16H21NO4/c1-2-20-15(18)14-9-6-10-17(11-14)16(19)21-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3 1-Benzyl 3-ethyl piperidine-1,3-dicarboxylate CCOC(=O)C1CCCN(C1)C(=O)OCC2=CC=CC=C2 2.300 17999271;16091193;40634406 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17999271 16091193 40634406);DSSTox:(DTXSID20654529 DTXSID30592327 DTXSID50582129) 137506062338 292.155 480 8.003 731126615441900758 731117728017823390 4444 +1 1 0.113 0.113 -320.017 1.000 0.333 160.854 C20H23NO4 [M + H]+ C20H24NO4+ BYUOHQHEMAZVPI InChI=1S/C20H23NO4/c1-11(22)24-14-6-7-16-20-8-9-21(2)13(18(14)20)10-12-4-5-15(23-3)19(25-16)17(12)20/h4-7,13-14,16,18H,8-10H2,1-3H3 (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl) acetate CC(=O)OC1C=CC2C34C1C(CC5=C3C(=C(C=C5)OC)O2)N(CC4)C 2.400 5745705;5745706;92238282;92238283;416173 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5745705 5745706 92238282 92238283 416173);DSSTox:(DTXSID50213168 DTXSID90213167) 137506062338 342.171 480 8.004 731126626653275462 731117728055572130 4445 +1 4 0.067 0.067 -247.851 0.032 0.020 111.493 C13H14FNO7 [M + K]+ C13H14FKNO7+ FHKUMSMYYZZFPK InChI=1S/C13H14FNO7/c1-7-2-9(15(4-11(16)17)5-12(18)19)10(3-8(7)14)22-6-13(20)21/h2-3H,4-6H2,1H3,(H,16,17)(H,18,19)(H,20,21) 4-Methyl-5-fluoro-2-aminophenol-N,N,O-triacetate CC1=CC(=C(C=C1F)OCC(=O)O)N(CC(=O)O)CC(=O)O 1.300 195067 MESH:(195067);PUBCHEM:(195067);DSSTox:(DTXSID80150673);PUBMED:(null) 137438953542 354.040 480 8.005 731127160705619241 731117728093320870 4446 +1 1 0.060 0.060 -225.779 0.998 0.996 49.376 C13H13N3O4 [M + H]+ C13H14N3O4+ JNHDBJCXXGQODI InChI=1S/C13H13N3O4/c1-3-11(17)14-13(15-12(18)4-2)9-6-5-7-10(8-9)16(19)20/h3-8,13H,1-2H2,(H,14,17)(H,15,18) N-((Acryloylamino)(3-nitrophenyl)methyl)acrylamide C=CC(=O)NC(C1=CC(=CC=C1)[N+](=O)[O-])NC(=O)C=C 1.500 2268704 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(2268704) 67108866 276.097 480 8.005 731126618721846542 731117728131069610 4447 +1 1 0.011 0.011 -512.940 1.000 1.000 102.256 C30H36N2O9 [M + H]+ C30H37N2O9+ TVMGYIUFRACTJD InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35) Splenocin G CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3 5.700 42626143;74828575 COCONUT:(CNP0113211);SUPERNATURAL:(SN0361127);PUBCHEM:(42626143 74828575);LOTUS:(Q75069398);PUBMED:(null) 271581250 569.251 480 8.006 731126689358120880 731117728168818350 4448 +1 1 0.028 0.028 -409.824 1.000 1.000 31.728 C30H36N2O9 [M + Na]+ C30H36N2NaO9+ TVMGYIUFRACTJD InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35) Splenocin G CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3 5.700 42626143;74828575 COCONUT:(CNP0113211);SUPERNATURAL:(SN0361127);PUBCHEM:(42626143 74828575);LOTUS:(Q75069398);PUBMED:(null) 271581250 591.232 480 8.006 731126718370121930 731117728206567090 4449 +1 1 0.071 0.071 -413.209 1.000 0.994 72.775 C22H39NO10 [M + H]+ C22H40NO10+ VNTRFNBSQBFWHZ InChI=1S/C22H39NO10/c1-12-7-6-8-22(29-5,33-12)17(26)19(27)23-20-16-15(30-11-31-20)18(28-4)21(2,3)14(32-16)9-13(25)10-24/h12-18,20,24-26H,6-11H2,1-5H3,(H,23,27) N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyloxan-2-yl)ethanimidic acid CC1CCCC(O1)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)O)(C)C)OC)OCO2)O)OC -0.400 118718438;118718443;78072245 COCONUT:(CNP0316951);SUPERNATURAL:(SN0395287);PUBCHEM:(118718438 118718443 78072245) 3145730 478.265 481 8.009 731126612895958197 731117728244315830 4450 +1 1 0.131 0.131 -228.927 1.000 1.000 65.243 C19H26N2O5 [M + H]+ C19H27N2O5+ MLUBNHNRVXGVSI InChI=1S/C19H26N2O5/c1-23-16-10-14(11-17(24-2)19(16)25-3)4-5-18(22)21-8-6-20(7-9-21)12-15-13-26-15/h4-5,10-11,15H,6-9,12-13H2,1-3H3 1-[4-(Oxiran-2-ylmethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC3CO3 1.200 20383718;54079073 PUBCHEM:(20383718 54079073) 2 363.192 481 8.014 731126613051147456 731117728286258874 4451 +1 1 0.155 0.155 -310.859 1.000 1.000 83.617 C13H20N4O4 [M + Na]+ C13H20N4NaO4+ GBSPLYVCKRQDRS InChI=1S/C13H20N4O4/c1-9(17-7-12(20)15(3)13(21)8-17)4-16-5-10(18)14(2)11(19)6-16/h9H,4-8H2,1-3H3 4,4'-(1-Methyl-1,2-ethanediyl)bis(1-methyl-2,6-piperazinedione) CC(CN1CC(=O)N(C(=O)C1)C)N2CC(=O)N(C(=O)C2)C -1.000 16722850;10108597;126086 MESH:(126086);PUBCHEM:(16722850 10108597 126086);DSSTox:(DTXSID30914262);PUBMED:(null) 137438953542 319.137 481 8.016 731126618541491459 731117728324007614 4452 +1 1 0.051 0.051 -249.059 0.999 0.990 52.001 C14H19F3N2O3 [M + H]+ C14H20F3N2O3+ LEAFPCHQLYMKSH InChI=1S/C14H19F3N2O3/c1-3-21-10-5-6-12(22-4-2)11(7-10)18-8-13(20)19-9-14(15,16)17/h5-7,18H,3-4,8-9H2,1-2H3,(H,19,20) 2-(2,5-diethoxyanilino)-N-(2,2,2-trifluoroethyl)acetamide CCOC1=CC(=C(C=C1)OCC)NCC(=O)NCC(F)(F)F 3.000 45799019 PUBCHEM:(45799019) 2 321.142 481 8.018 731126624732284218 731117728437253834 4455 +1 1 0.188 0.188 -329.539 0.988 0.887 67.896 C17H20BrN3O5 [M + H]+ C17H21BrN3O5+ DPSCZPZNOKYJJS InChI=1S/C17H20BrN3O5/c1-21-9-11(18)8-12(21)17(23)20-19-15(22)7-10-5-13(24-2)16(26-4)14(6-10)25-3/h5-6,8-9H,7H2,1-4H3,(H,19,22)(H,20,23) 4-bromo-1-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide CN1C=C(C=C1C(=O)NNC(=O)CC2=CC(=C(C(=C2)OC)OC)OC)Br 2.000 42572999 PUBCHEM:(42572999) 2 426.067 481 8.018 731126629513790857 731117728479196878 4456 +1 1 0.016 0.016 -549.069 1.000 1.000 50.053 C17H20N2O7S [M + K]+ C17H20KN2O7S+ GODAQUILWGQLQK InChI=1S/C17H20N2O7S/c1-17(2)11(16(25)26)19-13(27-17)10(15(23)24)18-12(20)9(14(21)22)8-6-4-3-5-7-8/h3-7,9-11,13,19H,1-2H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26) (2R,4S)-2-[(R)-carboxy-[[(2S)-2-carboxy-2-phenylacetyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid CC1(C(NC(S1)C(C(=O)O)NC(=O)C(C2=CC=CC=C2)C(=O)O)C(=O)O)C -1.300 46942372;71463569 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(46942372 71463569) 16777218 435.061 481 8.018 731126658651621043 731117728516945618 4457 +1 1 -Infinity -Infinity -155.912 1.000 1.000 138.524 C11H9O4 [M + H]+ C11H10O4+ ZSZBETLWINOMQL InChI=1S/C11H9O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2-4,6H,7H2,1H3 COC(=C=CC1=CC2=C(C=C1)OCO2)[O] 2.001 101923641 PUBCHEM:(101923641) 2 206.058 481 8.018 731126723281651970 731117728399505094 4454 +1 1 0.013 0.013 -297.629 1.000 1.000 123.346 C11H15N3O4 [M + H]+ C11H16N3O4+ CGPVIASPYQJZNV InChI=1S/C11H15N3O4/c1-13(2)6-7-18-11(15)12-9-4-3-5-10(8-9)14(16)17/h3-5,8H,6-7H2,1-2H3,(H,12,15) 2-dimethylaminoethyl N-(3-nitrophenyl)carbamate CN(C)CCOC(=O)NC1=CC(=CC=C1)[N+](=O)[O-] 1.494 4351481 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4351481) 67108866 254.115 481 8.018 731126635301930446 731117728554694358 4458 +1 1 -Infinity -Infinity -709.099 1.000 0.877 114.224 C17H18NO5 [M + H]+ C17H19NO5+ PABSGXIKWYOWPD InChI=1S/C17H18NO5/c1-11-10-18(14-7-5-4-6-12(11)14)15(19)9-8-13(16(20)22-2)17(21)23-3/h4-7,10H,8-9H2,1-3H3 CC1=CN(C2=CC=CC=C12)C(=O)CC[C](C(=O)OC)C(=O)OC 2.500 135033669 PUBCHEM:(135033669) 2 317.127 481 8.018 731126629044028788 731117728634386142 4460 +1 1 0.054 0.054 -149.929 1.000 1.000 109.483 C9H13FN2O2 [M + Na]+ C9H13FN2NaO2+ TWKSNCDNKFVTGX InChI=1S/C9H13FN2O2/c1-12(14-3)8-5-9(13-2)7(11)4-6(8)10/h4-5H,11H2,1-3H3 2-fluoro-1-N,5-dimethoxy-1-N-methylbenzene-1,4-diamine CN(C1=C(C=C(C(=C1)OC)N)F)OC 1.500 107258854 PUBCHEM:(107258854) 2 223.086 481 8.019 731126636400838127 731117728680523490 4461 +1 1 0.048 0.048 -448.272 1.000 0.999 122.454 C33H45NO8 [M + H]+ C33H46NO8+ QOGWOUPRWJWDGB InChI=1S/C33H45NO8/c1-5-34-16-31(17-39-2)14-13-21(35)32-20-15-19-25(42-22(36)12-11-18-9-7-6-8-10-18)23(20)33(38,30(37)26(19)40-3)24(29(32)34)27(41-4)28(31)32/h6-12,19-21,23-30,35,37-38H,5,13-17H2,1-4H3 [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C=CC7=CC=CC=C7)C(C5O)OC)O)OC)O)COC 1.600 70692813;60155671 SUPERNATURAL:(SN0310818);PUBCHEM:(70692813 60155671);PUBMED:(null) 1048642 584.323 481 8.020 731126650300761717 731117728722466534 4462 +1 1 0.440 0.440 -94.377 1.000 1.000 292.349 C12H12O4 [M + H]+ C12H13O4+ MXDVZUFGJLQGNX InChI=1S/C12H12O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h6-8H,1-3H3 3-(3,4,5-Trimethoxyphenyl)prop-2-ynal COC1=CC(=CC(=C1OC)OC)C#CC=O 1.927 22609476 PUBCHEM:(22609476);DSSTox:(DTXSID60626902) 137438953474 221.081 481 8.020 731126623083922724 731117728764409578 4463 +1 1 0.967 0.993 -9.985 1.000 1.000 96.527 C17H19NO5 [M + H]+ C17H20NO5+ VABYUUZNAVQNPG InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 Piplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O 2.100 637858;643764;442653 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030341);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637858);SUPERNATURAL:(SN0384788);MESH:(637858);PUBCHEM:(637858 643764 442653);GNPS:(CCMSLIB00000085410);COCONUT:(CNP0375642);CHEBI:(8241 92424);KEGG:(C10166);DSSTox:(DTXSID801029762);LOTUS:(Q7197361 Q27164161 Q105282615);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VABYUUZNAVQNPG-UHFFFAOYSA-N) 137832173950 318.134 481 8.020 731126624325436719 731117728806352622 4464 +1 2 0.017 0.017 -217.449 0.027 0.683 10.830 C7H10FNO3S [M + H]+ C7H11FNO3S+ QPTIRIMKMFMTPW InChI=1S/C7H10FNO3S/c1-6-4-3-5-9(8,7(6)2)13(10,11)12/h3-5,7H,1-2H3/p+1 1-fluoro-2,3-dimethyl-2H-pyridin-1-ium-1-sulfonate CC1C(=CC=C[N+]1(F)S(=O)(=O)O)C 1.000 139685281;139685282 PUBCHEM:(139685281 139685282) 2 208.044 481 8.021 731126638183417360 731117728844101362 4465 +1 1 0.158 0.158 -238.445 0.996 0.924 43.056 C17H15NO7 [M + H]+ C17H16NO7+ KKBXSMCXCADMDL InChI=1S/C17H15NO7/c1-24-15-9-10(8-14(18(22)23)16(15)25-2)7-13(17(20)21)11-3-5-12(19)6-4-11/h3-9,19H,1-2H3,(H,20,21) (Z)-3-(3,4-dimethoxy-5-nitrophenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid COC1=CC(=CC(=C1OC)[N+](=O)[O-])C=C(C2=CC=C(C=C2)O)C(=O)O 2.900 112720320 PUBCHEM:(112720320) 2 346.094 481 8.021 731126616289150189 731117728881850102 4466 +1 1 0.041 0.041 -370.717 0.967 0.038 45.164 C19H19Cl2NO4 [M + Na]+ C19H19Cl2NNaO4+ KDDHIANPFLSMEU InChI=1S/C19H19Cl2NO4/c20-15-8-9-17(16(21)11-15)25-10-4-7-19(24)26-13-18(23)22-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,22,23) 4-(2,4-Dichlorophenoxy)butanoic acid [2-oxo-2-[(phenylmethyl)amino]ethyl] ester C1=CC=C(C=C1)CNC(=O)COC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl 4.379 2098526 CHEBI:(105265);PUBCHEM:(2098526);PUBMED:(null) 98 418.059 481 8.021 731126652326610573 731117728919598842 4467 +1 1 0.017 0.017 -480.949 0.986 0.017 36.749 C18H20N2O8S [M + K]+ C18H20KN2O8S+ WLWNRAWQDZRXMB InChI=1S/C18H20N2O8S/c21-14-10-20(15(18(24)19-25)17(23)16(14)22)29(26,27)13-8-6-12(7-9-13)28-11-4-2-1-3-5-11/h1-9,14-17,21-23,25H,10H2,(H,19,24) (2R,3R,4R,5R)-3,4,5-Trihydroxy-1-(4-phenoxy-benzenesulfonyl)-piperidine-2-carboxylic acid hydroxyamide C1C(C(C(C(N1S(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C(=O)NO)O)O)O 0.000 9802436;9910222 PUBCHEMANNOTATIONBIO;PUBCHEM:(9802436 9910222);PUBMED 16777282 463.056 481 8.021 731126664129382123 731117728957347582 4468 +1 1 0.702 0.785 -149.310 1.000 1.000 46.563 C17H19NO5 [M + Na]+ C17H19NNaO5+ VABYUUZNAVQNPG InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 Piplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O 2.100 637858;643764;442653 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030341);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637858);SUPERNATURAL:(SN0384788);MESH:(637858);PUBCHEM:(637858 643764 442653);GNPS:(CCMSLIB00000085410);COCONUT:(CNP0375642);CHEBI:(8241 92424);KEGG:(C10166);DSSTox:(DTXSID801029762);LOTUS:(Q7197361 Q27164161 Q105282615);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VABYUUZNAVQNPG-UHFFFAOYSA-N) 137832173950 340.116 481 8.022 731126666587244287 731117728999290626 4469 +1 1 0.073 0.073 -393.866 1.000 1.000 45.638 C23H30N2O5 [M + H]+ C23H31N2O5+ LAPZHSHCLZFXRS InChI=1S/C23H30N2O5/c1-16(2)15-29-18-5-6-19-17(3)20(23(27)30-21(19)13-18)14-22(26)24-7-4-8-25-9-11-28-12-10-25/h5-6,13H,1,4,7-12,14-15H2,2-3H3,(H,24,26) 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[3-(morpholin-4-yl)propyl]acetamide CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=C)C)CC(=O)NCCCN3CCOCC3 2.300 8016815;8016816 COCONUT:(CNP0149622);SUPERNATURAL:(SN0200446);PUBCHEM:(8016815 8016816) 3145730 415.224 481 8.022 731126656067929761 731117729037039366 4470 +1 1 0.096 0.096 -231.929 1.000 1.000 84.405 C14H17NO4 [M + H]+ C14H18NO4+ VDPCCMFCJXGJPS InChI=1S/C14H17NO4/c1-10(8-17-2)15-14(16)6-4-11-3-5-12-13(7-11)19-9-18-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) 3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide CC(COC)NC(=O)C=CC1=CC2=C(C=C1)OCO2 1.863 7111685;7111686;5731300;2905553 SUPERNATURAL:(SN0387476);PUBCHEM:(7111685 7111686 5731300 2905553) 1048578 264.123 481 8.023 731126669095438117 731117729116731150 4472 +1 1 0.110 0.110 -106.419 1.000 1.000 235.881 C22H26O6 [M + H]+ C22H27O6+ PSHTYLFDZHEUIM InChI=1S/C22H26O6/c1-6-7-26-21-18(24-4)11-16(12-19(21)25-5)14(2)8-15-9-17(23-3)22-20(10-15)27-13-28-22/h6,9-12,14H,1,7-8,13H2,2-5H3 6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2H-1,3-benzodioxole CC(CC1=CC2=C(C(=C1)OC)OCO2)C3=CC(=C(C(=C3)OC)OCC=C)OC 4.800 162875623;15126370 COCONUT:(CNP0140741);SUPERNATURAL:(SN0293878);PUBCHEM:(162875623 15126370);LOTUS:(Q105214186) 271581186 387.181 481 8.023 731126736380463519 731117729074788106 4471 +1 1 0.039 0.039 -570.075 1.000 0.910 136.894 C33H47NO7 [M + H]+ C33H48NO7+ WMMKGEAGUNJGGN InChI=1S/C33H47NO7/c1-41-33-17-23-9-12-31(39)27(11-8-22(5-3-14-35)28(23)19-32(33)40)30(38)6-2-4-21(13-15-36)25-16-24-7-10-26(37)18-29(24)34-20-25/h17,19,21-22,24-25,27,29-30,34-36,38,40H,2-7,9-10,12-16,18,20H2,1H3 3-{1,7-dihydroxy-7-[2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-6,7,8,11-tetrahydro-5H-benzo[9]annulen-8-yl]heptan-3-yl}-decahydroquinolin-7-one COC1=C(C=C2C(C#CC(C(=O)CCC2=C1)C(CCCC(CCO)C3CC4CCC(=O)CC4NC3)O)CCCO)O 3.000 163015213;163015214;163015215 COCONUT:(CNP0290868);SUPERNATURAL:(SN0414265);PUBCHEM:(163015213 163015214 163015215) 3145730 570.343 481 8.023 731126694689081308 731117729154479890 4473 +1 1 -Infinity -Infinity -751.235 0.994 0.987 166.794 C34H41N5O12 [M + H]+ C34H42N5O12+ FNNXOAFKEPFRRU InChI=1S/C34H41N5O12/c1-36-9-11-48-29-24(50-33-28(42)30(43)34(46,31(51-33)32(44)45)14-19-15-37-16-38-19)13-23-26(27(29)41)21(40)12-22(49-23)17-2-5-20(6-3-17)47-10-8-18-4-7-25(35)39-18/h2-7,12-13,19,28,30-31,33,36-39,41-43,46H,8-11,14-16,35H2,1H3,(H,44,45) CNCCOC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)OCCC4=CC=C(N4)N)OC5C(C(C(C(O5)C(=O)O)(CC6CNCN6)O)O)O -1.600 163129368;163129369 COCONUT:(CNP0444840);SUPERNATURAL:(SN0090517);PUBCHEM:(163129368 163129369) 3145730 712.282 482 8.025 731126767464450724 731117730177890070 4474 +1 1 0.357 0.357 -180.601 1.000 1.000 65.610 C20H21NO5 [M + H]+ C20H22NO5+ GWXDEDPXCVRAPT InChI=1S/C20H21NO5/c1-23-16-6-3-15(11-18(16)24-2)9-10-21-20(22)8-5-14-4-7-17-19(12-14)26-13-25-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22) 3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC3=C(C=C2)OCO3)OC 3.531 1130000;1130001 SUPERNATURAL:(SN0117530);PUBCHEM:(1130000 1130001);LOTUS:(Q105022857) 269484034 356.150 482 8.027 731126636077876708 731117730257581854 4476 +1 1 0.278 0.389 -87.604 1.000 1.000 172.970 C12H14O4 [M + H]+ C12H15O4+ XKCIPTFOQRVXGG InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4-6H,7H2,1-3H3 4,7-dimethoxy-5-(prop-1-en-1-yl)-2H-1,3-benzodioxole CC=CC1=CC(=C2C(=C1OC)OCO2)OC 2.700 53397165;15559838;97106831 COCONUT:(CNP0269607);SUPERNATURAL:(SN0432373);MESH:(15559838);PUBCHEM:(53397165 15559838 97106831);DSSTox:(DTXSID401318670 DTXSID40694346);LOTUS:(Q82623424 Q105329407);PUBMED:(null) 137710534726 223.097 482 8.027 731126629400544639 731117730299524898 4477 +1 1 0.447 0.649 -227.946 1.000 1.000 75.654 C16H21NO5 [M + H]+ C16H22NO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 308.150 482 8.027 731126696417134579 731117730337273638 4478 +1 1 0.118 0.118 -115.086 1.000 1.000 205.586 C13H14O3 [M + H]+ C13H15O3+ JGIIGTJEQMRDLG InChI=1S/C13H14O3/c1-13(2)6-5-10-7-9(11(15)8-14)3-4-12(10)16-13/h3-7,14H,8H2,1-2H3 1-(2,2-dimethyl-2H-chromen-6-yl)-2-hydroxyethan-1-one CC1(C=CC2=C(O1)C=CC(=C2)C(=O)CO)C 1.900 86091752 COCONUT:(CNP0265483);SUPERNATURAL:(SN0164700);PUBCHEM:(86091752);LOTUS:(Q105127406) 271581186 219.102 482 8.028 731126634689562047 731117730375022378 4479 +1 1 0.065 0.192 -300.420 1.000 1.000 67.574 C22H28N2O5 [M + H]+ C22H29N2O5+ OWMXADUBWMSRTC InChI=1S/C22H28N2O5/c1-25-20-11-17(12-21(26-2)22(20)27-3)14-24-8-6-23(7-9-24)13-16-4-5-18-19(10-16)29-15-28-18/h4-5,10-12H,6-9,13-15H2,1-3H3 1-(1,3-Benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium COC1=CC(=CC(=C1OC)OC)CN2CCN(CC2)CC3=CC4=C(C=C3)OCO4 2.800 2055911;2055912 SUPERNATURAL:(SN0277068);PUBCHEM:(2055911 2055912) 1048578 401.208 482 8.028 731126637160007162 731117730450519858 4481 +1 1 0.022 0.022 -331.612 1.000 0.987 14.981 C16H21NO5 [M + Na]+ C16H21NNaO5+ VFZMTIFWRXUVOZ InChI=1S/C16H21NO5/c1-19-10-14(18)17-12-8-21-16-13(9-22-15(12)16)20-7-11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3,(H,17,18) COCC(=O)NC1COC2C1OCC2OCC3=CC=CC=C3 0.300 163170630;73134732;11886490 COCONUT:(CNP0470748);PUBCHEM:(163170630 73134732 11886490) 2097154 330.132 482 8.029 731126635801052633 731117730484074294 4482 +1 1 0.255 0.255 -266.524 1.000 0.993 38.792 C18H28N2O5 [M + H]+ C18H29N2O5+ LGZWEOJKQZVWPE InChI=1S/C18H28N2O5/c1-13(2)19-18(21)14-11-15(22-3)17(16(12-14)23-4)25-10-7-20-5-8-24-9-6-20/h11-13H,5-10H2,1-4H3,(H,19,21) N-Isopropyl-3,5-dimethoxy-4-(2-morpholinoethoxy)benzamide CC(C)NC(=O)C1=CC(=C(C(=C1)OC)OCCN2CCOCC2)OC 1.600 67424 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(67424);DSSTox:(DTXSID10934645) 137506062338 353.208 482 8.030 731126727115245872 731117730521823034 4483 +1 1 0.318 0.318 -123.042 1.000 0.989 43.145 C18H15NO5 [M + H]+ C18H16NO5+ ZTYDZGHYQBIQRV InChI=1S/C18H15NO5/c1-22-18(21)13-3-2-4-14(10-13)19-17(20)8-6-12-5-7-15-16(9-12)24-11-23-15/h2-10H,11H2,1H3,(H,19,20) methyl 3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate COC(=O)C1=CC(=CC=C1)NC(=O)C=CC2=CC3=C(C=C2)OCO3 3.121 5394341;692726;1628352 CHEBI:(104884);PUBCHEM:(5394341 692726 1628352);PUBMED:(null) 98 326.103 482 8.032 731126658680981181 731117730563766078 4484 +1 1 0.035 0.047 -461.612 1.000 0.973 78.131 C33H45NO7 [M + H]+ C33H46NO7+ KGCMWLBLWOQEPL InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(40-4)33-21-15-20-22(39-3)16-32(37,26(30(33)34)27(36)29(31)33)25(21)28(20)41-24(35)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,36-37H,5,13-18H2,1-4H3 Leueantine D CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)O)OC)COC 2.600 42615211;101235459;21626067;162957669;162957670;11071849;73813008 COCONUT:(CNP0228608);TeroMol:(TKC179349 TKC179347 TKC179348);SUPERNATURAL:(SN0184708);PUBCHEM:(42615211 101235459 21626067 162957669 162957670 11071849 73813008);LOTUS:(Q105140683 Q105140682);KNAPSACK:(KGCMWLBLWOQEPL-UHFFFAOYSA-N) 279969810 568.328 482 8.032 731126659121383113 731117730601514818 4485 +1 1 0.750 0.973 -75.952 1.000 1.000 46.985 C14H17NO2 [M + H]+ C14H18NO2+ JYEDISZKFNNREA InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3 3-(4-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=CC=C(C=C1)C=CC(=O)N2CCCC2 2.539 773629;773630 COCONUT:(CNP0169357);SUPERNATURAL:(SN0178486);PUBCHEM:(773629 773630);LOTUS:(Q105136948 Q105136947 Q105136946);GNPS:(CCMSLIB00000853011);PUBMED:(null) 271585346 232.134 482 8.036 731126635046077898 731117730639263558 4486 +1 1 0.144 0.144 -425.053 1.000 0.840 36.648 C29H34N2O8 [M + H]+ C29H35N2O8+ JCBDWRRBOHDFJS InChI=1S/C29H34N2O8/c1-5-15(2)28(36)38-21-13-19-25(35)24-20(34)12-17(14-33)37-27(24)23(26(19)39-29(21,3)4)18(7-6-10-32)16-8-9-31-22(30)11-16/h5,8-9,11-12,18,21,32-33,35H,6-7,10,13-14H2,1-4H3,(H2,30,31) 10-[1-(2-aminopyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-2H,3H,4H,6H-pyrano[3,2-g]chromen-3-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1CC2=C(C3=C(C(=C2OC1(C)C)C(CCCO)C4=CC(=NC=C4)N)OC(=CC3=O)CO)O 3.000 162946796;162946797;162946798 COCONUT:(CNP0217326);SUPERNATURAL:(SN0161453);PUBCHEM:(162946796 162946797 162946798) 3145730 539.240 482 8.037 731126703052523596 731117730681206602 4487 +1 1 0.083 0.083 -348.011 1.000 1.000 104.888 C32H38N2O11 [M + H]+ C32H39N2O11+ IRGYLFUARASCSX InChI=1S/C32H38N2O11/c1-12(2)25(33)31(41)34-17-9-20(44-13(3)26(17)36)45-19-11-32(42,14(4)35)10-16-22(19)30(40)24-23(28(16)38)27(37)15-7-6-8-18(43-5)21(15)29(24)39/h6-8,12-13,17,19-20,25-26,36,38,40,42H,9-11,33H2,1-5H3,(H,34,41) N-[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]-2-amino-3-methylbutanamide CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)C(C(C)C)N)O 1.204 153714;44264603 PUBCHEM:(153714 44264603);DSSTox:(DTXSID40996357);PUBMED:(null) 137438953538 627.256 482 8.038 731127803520461058 731117730718955342 4488 +1 1 0.654 0.654 -295.299 1.000 0.992 60.819 C20H21NO6 [M + H]+ C20H22NO6+ UZZPBWYFWMABBU InChI=1S/C20H21NO6/c1-23-17-8-13(9-18(24-2)20(17)25-3)5-7-19(22)21-11-14-4-6-15-16(10-14)27-12-26-15/h4-10H,11-12H2,1-3H3,(H,21,22) N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC2=CC3=C(C=C2)OCO3 2.800 1742074;1742075;2826371 COCONUT:(CNP0371004);SUPERNATURAL:(SN0384701);PUBCHEM:(1742074 1742075 2826371);DSSTox:(DTXSID00365080) 137442099202 372.145 482 8.039 731126655099045526 731117730765092690 4489 +1 1 0.166 0.166 -198.422 0.633 0.607 121.209 C24H39N3O16 [M + Na]+ C24H39N3NaO16+ YCSSMHRQBYJXHJ InChI=1S/C24H39N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-21,23-24,28-30,34-37H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33) N,N',N''-triacetylchitotriono-1,5-lactone CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(OC(=O)C(C3O)NC(=O)C)CO)CO)CO)O)O -6.300 137333896 MiMeDB:(MMDBc0056160);CHEBI:(143144);PUBCHEM:(137333896);PUBCHEMANNOTATIONDRUG 1107296290 648.222 482 8.040 731126915481439689 731117730802841430 4490 +1 1 0.105 0.105 -151.991 1.000 1.000 158.331 C17H27N [M + H]+ C17H28N+ JVYTXGYBNLKTIK InChI=1S/C17H27N/c1-14(2)8-7-11-17(5,18-6)16(4)12-9-15(3)10-13-16/h8-9H,7,10-13H2,1-5H3 CC1=CCC(CC1)(C)C(C)(CCC=C(C)C)[N+]#[C-] 0.000 SUPERNATURAL:(SN0176781) 1048576 246.222 482 8.041 731126916228025812 731117730848978778 4491 +1 1 0.297 0.297 -217.939 1.000 0.333 50.113 C15H19NO2 [M + H]+ C15H20NO2+ ICMXQLGIFUXUMR InChI=1S/C15H19NO2/c1-18-14-8-5-13(6-9-14)7-10-15(17)16-11-3-2-4-12-16/h5-10H,2-4,11-12H2,1H3 (Z)-3-(4-methoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one COC1=CC=C(C=C1)C=CC(=O)N2CCCCC2 2.989 762398;780754;1678131 SUPERNATURAL:(SN0141949);PUBCHEM:(762398 780754 1678131);DSSTox:(DTXSID90354029);PUBMED:(null) 137440002114 246.149 483 8.048 731126637503940102 731117730890921822 4492 +1 1 0.765 0.771 -30.048 1.000 1.000 75.878 C16H12O6 [M + H]+ C16H13O6+ VJJZJBUCDWKPLC InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 Isokaempferide COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O 2.200 5280862;165415537 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0302564);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);LIPIDMAPS:(LMPK12112688);SUPERNATURAL:(SN0391911);MESH:(5280862);FooDB:(FDB005181);PUBCHEM:(5280862 165415537);GNPS:(CCMSLIB00000424747 CCMSLIB00000849013 CCMSLIB00000080162 CCMSLIB00000424755);COCONUT:(CNP0302990);NORMAN:(NS00097254);METACYC:(CPD-14950);PLANTCYC:(CPD-14950);CHEBI:(1579 194073);KEGG:(C05902);DSSTox:(DTXSID90166609);LOTUS:(Q27105473);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VJJZJBUCDWKPLC-UHFFFAOYSA-N) 140512729470 301.071 483 8.049 731126639986968102 731117730928670562 4493 +1 2 0.359 0.359 -300.528 0.015 0.025 84.295 C22H37N7O13 [M + K]+ C22H37KN7O13+ LIKZOUOQQBEORP InChI=1S/C22H37N7O13/c23-22(7-32,8-39-5-10-1-28(26-24-10)20-18(37)16(35)14(33)12(3-30)41-20)9-40-6-11-2-29(27-25-11)21-19(38)17(36)15(34)13(4-31)42-21/h1-2,12-21,30-38H,3-9,23H2 dendron D1 C1=C(N=NN1C2C(C(C(C(O2)CO)O)O)O)COCC(CO)(COCC3=CN(N=N3)C4C(C(C(C(O4)CO)O)O)O)N -7.700 86277907 PUBCHEMANNOTATIONBIO;PUBCHEM:(86277907) 16777218 646.207 483 8.049 731127006044852490 731117730966419302 4494 +1 1 0.019 0.019 -371.828 0.999 1.000 70.849 C8H13BN2O4 [M + H]+ C8H14BN2O4+ BMAIJKCROWPJPY InChI=1S/C8H13BN2O4/c1-8(2,3)15-7(12)11-6(9(13)14)4-5-10-11/h4-5,13-14H,1-3H3 (1-(tert-Butoxycarbonyl)-1H-pyrazol-5-yl)boronic acid B(C1=CC=NN1C(=O)OC(C)(C)C)(O)O 0.996 46738924 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(46738924);DSSTox:(DTXSID00674568) 137506062338 212.107 483 8.057 731126642633573948 731117731004168042 4495 +1 4 0.023 0.023 -150.431 0.010 0.012 3.824 C12H18N2O6S [M + H]+ C12H19N2O6S+ QQPVDPYTCKWNJZ InChI=1S/C12H18N2O6S/c1-19-11(20-2)6-13-21(17,18)9-5-10(12(15)16)14(7-9)8-3-4-8/h5,7-8,11,13H,3-4,6H2,1-2H3,(H,15,16) 1-Cyclopropyl-4-(2,2-dimethoxyethylsulfamoyl)pyrrole-2-carboxylic acid COC(CNS(=O)(=O)C1=CN(C(=C1)C(=O)O)C2CC2)OC -0.200 79538514 PUBCHEM:(79538514) 2 319.095 484 8.064 731126663949027043 731117731041916782 4496 +1 2 0.117 0.117 -161.225 0.391 0.382 34.658 C15H13ClFN3O3 [M + Na]+ C15H13ClFN3NaO3+ VPMWJJQOVVERER InChI=1S/C15H13ClFN3O3/c1-9-5-6-11(13(7-9)20(22)23)19-14(21)8-18-12-4-2-3-10(16)15(12)17/h2-7,18H,8H2,1H3,(H,19,21) 2-(3-chloro-2-fluoroanilino)-N-(4-methyl-2-nitrophenyl)acetamide CC1=CC(=C(C=C1)NC(=O)CNC2=C(C(=CC=C2)Cl)F)[N+](=O)[O-] 3.896 42070779 PUBCHEM:(42070779) 2 360.053 484 8.064 731126670768965430 731117731117414262 4498 +1 2 0.083 0.083 -287.807 0.229 0.171 88.960 C17H19ClO5 [M + K]+ C17H19ClKO5+ YUZYDHRGGDTZLG InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2 (6Z)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione C1CCC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)OCCC=CC1 3.900 74353347;49867461;24916788 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00073733);PUBCHEM:(74353347 49867461 24916788);PUBMED:(null) 17039426 377.056 484 8.064 731126698975660050 731117731155163002 4499 +1 1 0.104 0.104 -187.484 0.996 0.988 71.898 C16H12ClN3O5 [M + H]+ C16H13ClN3O5+ CTIKEQGEASEDQD InChI=1S/C16H12ClN3O5/c17-11-3-1-2-10(6-11)12-7-18-14(25-12)9-24-16(23)8-20-15(22)5-4-13(21)19-20/h1-7H,8-9H2,(H,19,21) [5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate C1=CC(=CC(=C1)Cl)C2=CN=C(O2)COC(=O)CN3C(=O)C=CC(=O)N3 1.400 16274941 PUBCHEM:(16274941);PUBMED 66 362.054 484 8.064 731126714293258397 731117731079665522 4497 +1 1 0.041 0.041 -347.628 0.992 0.992 53.422 C16H20ClNO5 [M + H]+ C16H21ClNO5+ DWTHCRFMEKVRTI InChI=1S/C16H20ClNO5/c1-4-22-16(20)14(10-21-3)12-7-5-6-8-13(12)15(9-17)18-23-11(2)19/h5-8,14H,4,9-10H2,1-3H3 ethyl 2-[2-[(E)-N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxypropanoate CCOC(=O)C(COC)C1=CC=CC=C1C(=NOC(=O)C)CCl 2.600 88435767 PUBCHEM:(88435767) 2 342.111 484 8.066 731126718177183934 731117731197106046 4500 +1 1 0.330 0.330 -232.266 0.966 0.978 81.339 C17H18Cl2O7 [M + H]+ C17H19Cl2O7+ GAPBVANFICTNNN InChI=1S/C17H18Cl2O7/c1-23-12(20)4-8-7-26-15-10(5-9(18)6-11(15)19)13(8)14(16(21)24-2)17(22)25-3/h5-6,8,13-14H,4,7H2,1-3H3 dimethyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate COC(=O)CC1COC2=C(C1C(C(=O)OC)C(=O)OC)C=C(C=C2Cl)Cl 3.000 155471544 PUBCHEM:(155471544) 2 405.051 484 8.068 731126991398342747 731117731234854786 4501 +1 2 0.015 0.015 -504.844 0.180 0.093 19.374 C19H25FN2O4 [M + Na]+ C19H25FN2NaO4+ RLLVHBRCXPZTJA InChI=1S/C19H25FN2O4/c1-25-12-18(23)21-15-10-16(13-2-4-14(20)5-3-13)17(11-15)19(24)22-6-8-26-9-7-22/h2-5,15-17H,6-12H2,1H3,(H,21,23) N-[(1S,3S,4S)-3-(4-fluorophenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-2-methoxyacetamide COCC(=O)NC1CC(C(C1)C(=O)N2CCOCC2)C3=CC=C(C=C3)F 0.900 146120186 SUPERNATURAL:(SN0328648);PUBCHEM:(146120186) 1048578 387.169 484 8.068 731126672459269965 731117731318740874 4503 +1 1 0.092 0.092 -165.745 1.000 0.997 71.851 C14H15NO3 [M + Na]+ C14H15NNaO3+ ASKNEGZVTDRBAU InChI=1S/C14H15NO3/c1-4-11(9-10(2)15-3)13-7-5-12(18-13)6-8-14(16)17/h4-9H,3H2,1-2H3,(H,16,17) (E)-3-[5-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]furan-2-yl]prop-2-enoic acid CC=C(C=C(C)N=C)C1=CC=C(O1)C=CC(=O)O 4.200 144627943 PUBCHEM:(144627943) 2 268.095 484 8.068 731126699583834151 731117731272603526 4502 +1 3 0.014 0.014 -218.432 0.190 0.264 57.135 C24H20N2O4 [M + K]+ C24H20KN2O4+ LODANQOMOLDODE InChI=1S/C24H20N2O4/c1-15(19-13-17-7-3-5-9-21(17)29-23(19)27)25-11-12-26-16(2)20-14-18-8-4-6-10-22(18)30-24(20)28/h3-10,13-14H,11-12H2,1-2H3 3-{1-[(2-{[1-(2-oxo-2H-chromen-3-yl)ethylidene]amino}ethyl)imino]ethyl}-2H-chromen-2-one CC(=NCCN=C(C)C1=CC2=CC=CC=C2OC1=O)C3=CC4=CC=CC=C4OC3=O 3.600 50741694 COCONUT:(CNP0116099);PUBCHEM:(50741694) 2097154 439.105 484 8.068 731126756462791218 731117731356489614 4504 +1 1 0.995 0.995 -11.807 1.000 1.000 59.701 C14H15NO3 [M + H]+ C14H16NO3+ SXFYVDPKNPGHKJ InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2 (E)-3-(1,3-Benzodioxol-5-Yl)-1-Pyrrolidin-1-Ylprop-2-En-1-One C1CCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.377 694733;694735 COCONUT:(CNP0322667);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0357767);PUBCHEM:(694733 694735);LOTUS:(Q105263096 Q105263095);PUBMED:(null) 338690114 246.113 484 8.069 731126698350708745 731117731398432658 4505 +1 1 0.915 0.915 -28.406 1.000 0.809 72.248 C13H15NO2 [M + H]+ C13H16NO2+ AXICCPYRMWRPMS InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2 (Z)-1-Morpholino-3-phenyl-2-propene-1-one C1COCCN1C(=O)C=CC2=CC=CC=C2 1.553 691098;1712085;27964 NORMAN:(NS00052709);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(691098 1712085 27964);DSSTox:(DTXSID701271475);PUBMED:(null) 137506324546 218.118 484 8.071 731126660463560404 731117731587176358 4510 +1 1 0.073 0.073 -358.503 1.000 1.000 45.079 C18H23NO5 [M + Na]+ C18H23NNaO5+ VINQZLXAPAFMRU InChI=1S/C18H23NO5/c1-23-16-6-4-12(10-17(16)24-2)7-8-19-18(22)11-13-3-5-14(20)15(21)9-13/h3-6,9-10,18-22H,7-8,11H2,1-2H3 1-(3,4-Dimethoxyphenethylamino)-2-(3,4-dihydroxyphenyl)ethanol COC1=C(C=C(C=C1)CCNC(CC2=CC(=C(C=C2)O)O)O)OC 2.400 21125143;97304507;97304508 BloodExposome:(21125143);MESH:(21125143);PUBCHEM:(21125143 97304507 97304508);PUBMED:(null) 4194374 356.147 484 8.071 731126723168405751 731117731624925098 4511 +1 3 0.058 0.058 -504.514 0.024 0.019 44.834 C27H35N3O14 [M + K]+ C27H35KN3O14+ WAGLISWOQMEWQB InChI=1S/C27H35N3O14/c1-39-14-9-13(17(31)23(41-3)19(14)33)25(38)42-10-16-18(32)20(34)21(35)26(43-16)44-22-11(5-4-6-30-27(28)29)7-12(24(36)37)8-15(22)40-2/h7-9,16,18,20-21,26,31-35H,4-6,10H2,1-3H3,(H,36,37)(H4,28,29,30) 3-{3-[(diaminomethylidene)amino]propyl}-4-({6-[(2,4-dihydroxy-3,5-dimethoxybenzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-methoxybenzoic acid COC1=CC(=CC(=C1OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3O)OC)O)OC)O)O)O)CCCN=C(N)N)C(=O)O -0.200 163096989;163096990;163096991 COCONUT:(CNP0418134);SUPERNATURAL:(SN0404842);PUBCHEM:(163096989 163096990 163096991) 3145730 664.172 484 8.071 731126993201893494 731117731666868142 4512 +1 1 0.395 0.395 -241.250 1.000 1.000 53.352 C16H19NO5 [M + H]+ C16H20NO5+ KEZQPEQTIXBYKJ InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC 2.100 72168694;12314019 COCONUT:(CNP0299131);SUPERNATURAL:(SN0183833);PUBCHEM:(72168694 12314019);LOTUS:(Q105140271) 271581186 306.134 484 8.071 731126671867873088 731117731742365622 4514 +1 1 0.428 0.626 -125.289 1.000 1.000 64.009 C17H13NO4 [M + H]+ C17H14NO4+ KUZNZVMKXPBYIB InChI=1S/C17H13NO4/c1-21-13-7-10-14-11(18-17(10)20)6-9-8(4-3-5-12(9)19)15(14)16(13)22-2/h3-7,19H,1-2H3,(H,18,20) Velutinam COC1=C(C2=C3C=CC=C(C3=CC4=C2C(=C1)C(=O)N4)O)OC 2.900 9994639 COCONUT:(CNP0308941);SUPERNATURAL:(SN0196145);PUBCHEM:(9994639);LOTUS:(Q105146421);PUBMED:(null);KNAPSACK:(KUZNZVMKXPBYIB-UHFFFAOYSA-N) 271581266 296.093 484 8.073 731126999241691344 731117731817863102 4516 +1 1 0.277 0.277 -394.277 1.000 1.000 48.795 C18H23NO5 [M + H]+ C18H24NO5+ JIFCUHLDAWXNNS InChI=1S/C18H23NO5/c1-4-15-12-19(9-10-23-15)18(21)8-6-14-5-7-16(24-13(2)20)17(11-14)22-3/h5-8,11,15H,4,9-10,12H2,1-3H3 Morpholine, 2-ethyl-4-(4-hydroxy-3-methoxycinnamoyl)-, acetate CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC 2.100 6445050 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445050) 67108866 334.166 484 8.074 731126673235216215 731117731855611842 4517 +1 1 0.184 0.184 -405.654 0.999 0.834 43.464 C28H27NO7 [M + H]+ C28H28NO7+ SNAJASJPIASNIQ InChI=1S/C28H27NO7/c1-31-19-7-5-18(6-8-19)28-21(20-13-25-26(35-16-34-25)15-23(20)36-28)14-27(30)29-11-10-17-4-9-22(32-2)24(12-17)33-3/h4-9,12-13,15H,10-11,14,16H2,1-3H3,(H,29,30) N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(4-methoxyphenyl)furo[2,3-f][1,3]benzodioxol-7-yl]acetamide COC1=CC=C(C=C1)C2=C(C3=CC4=C(C=C3O2)OCO4)CC(=O)NCCC5=CC(=C(C=C5)OC)OC 4.900 155486692 SUPERNATURAL:(SN0349983);PUBCHEM:(155486692) 1048578 490.187 484 8.074 731127001682776294 731117731897554886 4518 +1 1 0.015 0.015 -254.074 0.999 0.242 25.608 C15H17NO3 [M + Na]+ C15H17NNaO3+ UKDGMCVWUBALEW InChI=1S/C15H17NO3/c17-14-6-12-8-16(9-13(12)7-14)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2 benzyl (3aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate C1C2CN(CC2CC1=O)C(=O)OCC3=CC=CC=C3 1.400 86330775;86330776;86330777;117985605;57348613 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(86330775 86330776 86330777 117985605 57348613);DSSTox:(DTXSID50721672) 137506062338 282.111 484 8.074 731126675105875822 731117731935303626 4519 +1 1 0.679 0.679 -126.987 1.000 1.000 66.919 C19H19NO5 [M + H]+ C19H20NO5+ IQGMDSXKRPLDBE InChI=1S/C19H19NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-12,21-22H,1-2H3,(H,20,23) COC1=C(C=CC(=C1)C=CC(=O)NC=CC2=CC(=C(C=C2)O)OC)O 2.800 163137799;139291895 COCONUT:(CNP0450237);SUPERNATURAL:(SN0152384);PUBCHEM:(163137799 139291895) 3145730 342.134 484 8.075 731126674241849186 731117731977246670 4520 +1 1 0.013 0.023 -532.725 0.938 0.924 33.246 C31H31N3O4 [M + H]+ C31H32N3O4+ YDWZFLXHAFVVPG InChI=1S/C31H31N3O4/c1-20-7-4-5-9-27(20)32-31(38)33-28-15-14-25(17-22(28)3)26-8-6-16-34(30(26)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38) (3S)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)C3=CC=CN(C3=O)CC4=CC=C(C=C4)C(C)CC(=O)O)C 4.900 23647511;23647674 PUBCHEMANNOTATIONBIO;PUBCHEM:(23647511 23647674);PUBMED 16777282 510.239 485 8.077 731126768592718511 731117732014995410 4521 +1 1 0.297 0.297 -269.897 1.000 0.999 52.667 C15H17NO3 [M + H]+ C15H18NO3+ BLPUOQGPBJPXRL InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2 Ilepcimide C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.826 21580212;641115;54930 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0127219);HMDB:(HMDB0248485);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(54930 641115);CHEBI:(177671);SUPERNATURAL:(SN0028911);MESH:(54930 641115);PUBCHEM:(21580212 641115 54930);DSSTox:(DTXSID60865096);LOTUS:(Q104938087 Q23823893 Q5997605);PUBMED:(null) 137798615150 260.128 485 8.077 731126769028926149 731117732056938454 4522 +1 1 0.035 0.035 -650.807 0.998 0.996 69.900 C37H38N4O6 [M + Na]+ C37H38N4NaO6+ HRWAXJYIQMALSL InChI=1S/C37H38N4O6/c1-8-20-17(4)24-13-25-18(5)22(11-12-30(43)47-10-3)34(40-25)32-33(37(45)46-7)36(44)31-19(6)26(41-35(31)32)14-28-21(9-2)23(16-42)29(39-28)15-27(20)38-24/h8,13-16,18,22,33,40,42H,1,9-12H2,2-7H3 CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OCC)C4=N3)C(=O)OC)C 2.700 136898863;136147426;139075334 SUPERNATURAL:(SN0133743);PUBCHEM:(136898863 136147426 139075334);LOTUS:(Q110185115 Q104392396) 269484034 657.271 485 8.077 731126741124221409 731117732094687194 4523 +1 1 0.016 0.016 -470.333 0.733 0.511 50.505 C34H40N4O7 [M + K]+ C34H40KN4O7+ HAPFDXWJNIRMEW InChI=1S/C34H40N4O7/c1-8-21-19(5)32(42)37-26(21)14-25-17(3)24(11-13-31(41)45-7)27(35-25)15-28-23(10-12-30(39)40)18(4)29(36-28)16-34(44)20(6)22(9-2)33(43)38-34/h8-9,14-15,19,35-36,44H,2,10-13,16H2,1,3-7H3,(H,38,43)(H,39,40) 3-[5-[(4-ethenyl-2-hydroxy-3-methyl-5-oxo-1H-pyrrol-2-yl)methyl]-2-[[5-[(3-ethylidene-4-methyl-5-oxopyrrol-2-yl)methylidene]-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid CC=C1C(C(=O)N=C1C=C2C(=C(C(=CC3=C(C(=C(N3)CC4(C(=C(C(=O)N4)C=C)C)O)C)CCC(=O)O)N2)CCC(=O)OC)C)C 1.900 162979472 COCONUT:(CNP0251545);SUPERNATURAL:(SN0393466);PUBCHEM:(162979472) 3145730 655.256 485 8.081 731126755812674074 731117732136630238 4524 +1 1 0.083 0.083 -112.549 1.000 0.998 173.171 C18H16O4 [M + H]+ C18H17O4+ HIYMMUNYGADXBZ InChI=1S/C18H16O4/c1(3-13-5-7-15-17(9-13)21-11-19-15)2-4-14-6-8-16-18(10-14)22-12-20-16/h1-2,5-10H,3-4,11-12H2 5-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-enyl]-1,3-benzodioxole C1OC2=C(O1)C=C(C=C2)CC=CCC3=CC4=C(C=C3)OCO4 4.400 124672934;124672935 PUBCHEM:(124672934 124672935) 2 297.113 485 8.082 731126694512920529 731117732178573282 4525 +1 1 0.384 0.384 -158.477 1.000 0.999 52.474 C14H15NO2 [M + H]+ C14H16NO2+ CFHYOKKDUDXGQD InChI=1S/C14H15NO2/c16-12-3-1-10(2-4-12)9-13-14(17)11-5-7-15(13)8-6-11/h1-4,9,11,16H,5-8H2 2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one C1CN2CCC1C(=O)C2=CC3=CC=C(C=C3)O 2.300 3148366;831563;831564 COCONUT:(CNP0415463);SUPERNATURAL:(SN0044208);PUBCHEM:(3148366 831563 831564) 3145730 230.118 485 8.083 731126771117689549 731117732216322022 4526 +1 1 0.031 0.031 -557.335 1.000 0.999 26.675 C31H36N2O7 [M + Na]+ C31H36N2NaO7+ WGUBGLKEDHADPC InChI=1S/C31H36N2O7/c34-24-17-18-25(35)30(24)33-29(39)16-10-3-4-11-19-31(40)21-23(26(36)20-27(31)37)32-28(38)15-9-2-1-6-12-22-13-7-5-8-14-22/h1-4,6,9-12,15-16,19,21-22,27,34,37,40H,5,7-8,13-14,17-18,20H2,(H,32,38)(H,33,39) Asukamycin A-Ii C1CCC(CC1)C=CC=CC=CC(=O)NC2=CC(C(CC2=O)O)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O 3.100 163023371;101716423;85192613;10578564;10745234 COCONUT:(CNP0300368);SUPERNATURAL:(SN0409888);PUBCHEM:(163023371 101716423 85192613 10578564 10745234);KNAPSACK:(WGUBGLKEDHADPC-UHFFFAOYSA-N) 3145746 571.242 485 8.083 731126994468573324 731117732266653674 4527 +1 1 0.066 0.066 -478.504 1.000 0.992 66.434 C29H32N2O5 [M + H]+ C29H33N2O5+ XXYOHHNGEKCFAK InChI=1S/C29H32N2O5/c1-3-4-15-30-29(33)35-23-10-7-9-21(18-23)20-31(2)16-8-17-34-22-13-14-25-27(19-22)36-26-12-6-5-11-24(26)28(25)32/h5-7,9-14,18-19H,3-4,8,15-17,20H2,1-2H3,(H,30,33) 3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-butylcarbamate CCCCNC(=O)OC1=CC=CC(=C1)CN(C)CCCOC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4O3 5.700 10648705 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(10648705);PUBMED:(null) 16777282 489.239 485 8.085 731126682081003394 731117732304402414 4528 +1 1 0.030 0.030 -527.183 1.000 1.000 49.749 C31H36N2O7 [M + H]+ C31H37N2O7+ WGUBGLKEDHADPC InChI=1S/C31H36N2O7/c34-24-17-18-25(35)30(24)33-29(39)16-10-3-4-11-19-31(40)21-23(26(36)20-27(31)37)32-28(38)15-9-2-1-6-12-22-13-7-5-8-14-22/h1-4,6,9-12,15-16,19,21-22,27,34,37,40H,5,7-8,13-14,17-18,20H2,(H,32,38)(H,33,39) Asukamycin A-Ii C1CCC(CC1)C=CC=CC=CC(=O)NC2=CC(C(CC2=O)O)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O 3.100 163023371;101716423;85192613;10578564;10745234 COCONUT:(CNP0300368);SUPERNATURAL:(SN0409888);PUBCHEM:(163023371 101716423 85192613 10578564 10745234);KNAPSACK:(WGUBGLKEDHADPC-UHFFFAOYSA-N) 3145746 549.260 485 8.086 731126683075053453 731117732342151154 4529 +1 1 0.584 0.584 -47.510 1.000 0.995 79.584 C13H13NO [M + H]+ C13H14NO+ BKLXMFWRPLUSIG InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-4,6-10H,5,11H2 (E)-1-(2,3-dihydropyrrol-1-yl)-3-phenylprop-2-en-1-one C1CN(C=C1)C(=O)C=CC2=CC=CC=C2 2.300 70371432 PUBCHEM:(70371432) 2 200.107 485 8.086 731126696253556712 731117732384094198 4530 +1 1 0.044 0.044 -490.331 1.000 1.000 86.032 C29H34N6O6 [M + Na]+ C29H34N6NaO6+ GGCQDCNGBGTZME InChI=1S/C29H34N6O6/c1-34-13-5-8-24(34)28(38)35-17-20(32-29(39)31-19-6-4-7-22(15-19)41-3)16-25(35)27(37)33-23(26(30)36)14-18-9-11-21(40-2)12-10-18/h4-13,15,20,23,25H,14,16-17H2,1-3H3,(H2,30,36)(H,33,37)(H2,31,32,39) 3-(4-methoxyphenyl)-2-[(4-{[(3-methoxyphenyl)carbamoyl]amino}-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl)formamido]propanamide CN1C=CC=C1C(=O)N2CC(CC2C(=O)NC(CC3=CC=C(C=C3)OC)C(=O)N)NC(=O)NC4=CC(=CC=C4)OC 1.600 3813843;11882049 COCONUT:(CNP0032289);SUPERNATURAL:(SN0104819);PUBCHEM:(3813843 11882049);PUBMED:(null) 3145794 585.245 485 8.088 731127091830952716 731117732426037242 4531 +1 1 0.084 0.084 -244.014 0.999 0.914 34.194 C16H19NO4 [M + Na]+ C16H19NNaO4+ JFQIRPPMTWPZLI InChI=1S/C16H19NO4/c1-11-8-17(9-12(2)21-11)16(18)6-4-13-3-5-14-15(7-13)20-10-19-14/h3-7,11-12H,8-10H2,1-2H3 (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one CC1CN(CC(O1)C)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.283 7111679;5731099;742798;92915311;92915312;1344569;2904383 SUPERNATURAL:(SN0164172);PUBCHEM:(7111679 5731099 742798 92915311 92915312 1344569 2904383);PUBMED:(null) 1048642 312.121 486 8.092 731126700309448758 731117732463785982 4532 +1 1 0.207 0.207 -267.069 1.000 1.000 55.514 C16H19NO4 [M + H]+ C16H20NO4+ JFQIRPPMTWPZLI InChI=1S/C16H19NO4/c1-11-8-17(9-12(2)21-11)16(18)6-4-13-3-5-14-15(7-13)20-10-19-14/h3-7,11-12H,8-10H2,1-2H3 (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one CC1CN(CC(O1)C)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.283 7111679;5731099;742798;92915311;92915312;1344569;2904383 SUPERNATURAL:(SN0164172);PUBCHEM:(7111679 5731099 742798 92915311 92915312 1344569 2904383);PUBMED:(null) 1048642 290.139 486 8.094 731127006594306324 731117732501534722 4533 +1 1 -Infinity -Infinity -341.701 0.998 0.989 53.642 C12H23N2O4S [M + H]+ C12H24N2O4S+ HORDDWHWHVRCRZ InChI=1S/C12H23N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h7,9,15H,3-6,8,13H2,1-2H3,(H,14,18)(H,16,17) CCCC(C)(CCO)SCC(C(=O)N[CH]C(=O)O)N -2.200 59475297 PUBCHEM:(59475297) 2 292.145 486 8.095 731127008733401386 731117732577032202 4535 +1 1 0.066 0.066 -296.049 1.000 1.000 109.145 C17H21NO4S [M + H]+ C17H22NO4S+ OOKNPNCGBNLZJK InChI=1S/C17H21NO4S/c19-17(18-7-10-23-14-5-8-20-9-6-14)4-2-13-1-3-15-16(11-13)22-12-21-15/h1-4,11,14H,5-10,12H2,(H,18,19) (E)-3-(benzo[d][1,3]dioxol-5-yl)-N-(2-((tetrahydro-2H-pyran-4-yl)thio)ethyl)acrylamide C1COCCC1SCCNC(=O)C=CC2=CC3=C(C=C2)OCO3 2.555 86265198 PUBCHEM:(86265198) 2 336.127 486 8.101 731126715861928104 731117732694472726 4538 +1 1 0.033 0.033 -423.567 0.951 0.960 23.299 C15H15F2N5O2 [M + Na]+ C15H15F2N5NaO2+ GSJOYFAUMSHIJL InChI=1S/C15H15F2N5O2/c1-7-14(24)22(3)11-6-18-15(20-13(11)21(7)2)19-8-4-9(16)12(23)10(17)5-8/h4-7,23H,1-3H3,(H,18,19,20) (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one CC1C(=O)N(C2=CN=C(N=C2N1C)NC3=CC(=C(C(=C3)F)O)F)C 1.900 127053603;131839666 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(127053603 131839666) 16777218 358.108 486 8.101 731126730512632157 731117732728027162 4539 +1 1 0.026 0.033 -206.712 0.988 0.834 44.241 C14H19NO2 [M + H]+ C14H20NO2+ KLQYKJMMAPSQCP InChI=1S/C14H19NO2/c1-11-8-15(10-13(11)14(16)17-2)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3 methyl (3R,4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate CC1CN(CC1C(=O)OC)CC2=CC=CC=C2 2.200 6558973;51401178;134693200;66828614;26941439;1515522;3638244 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6558973 51401178 134693200 66828614 26941439 1515522 3638244);DSSTox:(DTXSID40363949) 137506062338 234.149 486 8.103 731126699122460700 731117732769970206 4540 +1 1 0.189 0.342 -112.093 1.000 0.881 88.238 C18H19NO3 [M + H]+ C18H20NO3+ GSZZRLQNWYSAKM InChI=1S/C18H19NO3/c1-21-16-8-10-17(11-9-16)22-14-13-19-18(20)12-7-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,19,20) N-[2-(4-methoxyphenoxy)ethyl]-3-phenylprop-2-enamide COC1=CC=C(C=C1)OCCNC(=O)C=CC2=CC=CC=C2 3.300 5292174;3681122 SUPERNATURAL:(SN0114555);PUBCHEM:(5292174 3681122);PUBMED:(null) 1048642 298.145 486 8.107 731126701873924161 731117732845467686 4542 +1 1 0.194 0.194 -271.732 1.000 0.987 60.738 C29H29NO5 [M + H]+ C29H30NO5+ HXECFRTYEWWYOS InChI=1S/C29H29NO5/c1-32-25-12-10-21(17-26(25)33-2)16-24-23-19-28(35-4)27(34-3)18-22(23)14-15-30(24)29(31)13-11-20-8-6-5-7-9-20/h5-13,16-19H,14-15H2,1-4H3 (E)-1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one COC1=C(C=C(C=C1)C=C2C3=CC(=C(C=C3CCN2C(=O)C=CC4=CC=CC=C4)OC)OC)OC 5.300 21446875;70639013 PUBCHEM:(21446875 70639013) 2 472.213 487 8.109 731126713932548242 731117732883216426 4543 +1 1 0.717 0.901 -73.809 1.000 0.945 74.590 C17H17NO2 [M + H]+ C17H18NO2+ KGOYCHSKGXJDND InChI=1S/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20) N-Trans-Cinnamoyltyramine C1=CC=C(C=C1)C=CC(=O)NCCC2=CC=C(C=C2)O 3.310 5315911;577698 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0304290);SUPERNATURAL:(SN0185080);MESH:(5315911);FooDB:(FDB030728);PUBCHEM:(5315911 577698);COCONUT:(CNP0289407);METACYC:(CPD-8941);PLANTCYC:(CPD-8941);CHEBI:(177872);DSSTox:(DTXSID30342001);LOTUS:(Q82112525 Q76303465);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KGOYCHSKGXJDND-UHFFFAOYSA-N) 138297870462 268.134 487 8.112 731126724128901389 731117732925159470 4544 +1 1 0.059 0.059 -305.027 1.000 0.976 56.895 C29H30N2O7 [M + H]+ C29H31N2O7+ LITRGHQROFIVMH InChI=1S/C29H30N2O7/c1-30(2)18-8-10-19(11-9-18)31-26(17-7-14-22(36-4)24(15-17)38-6)25(28(33)29(31)34)27(32)21-13-12-20(35-3)16-23(21)37-5/h7-16,26,32H,1-6H3 (4E)-5-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione CN(C)C1=CC=C(C=C1)N2C(C(=C(C3=C(C=C(C=C3)OC)OC)O)C(=O)C2=O)C4=CC(=C(C=C4)OC)OC 4.500 108700594 PUBCHEM:(108700594) 2 519.213 487 8.113 731126738053990859 731117732962908210 4545 +1 1 0.491 0.578 -208.616 1.000 0.895 62.182 C19H21NO4 [M + H]+ C19H22NO4+ OKMGPBABYTWQIW InChI=1S/C19H21NO4/c1-23-17-9-5-15(13-18(17)24-2)6-10-19(22)20-12-11-14-3-7-16(21)8-4-14/h3-10,13,21H,11-12H2,1-2H3,(H,20,22) 3-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)OC 3.284 137319023;84366397 COCONUT:(CNP0120429);SUPERNATURAL:(SN0267962);PUBCHEM:(137319023 84366397) 3145730 328.155 487 8.113 731126729183037767 731117733000656950 4546 +1 1 0.020 0.041 -509.346 0.998 0.983 34.596 C33H33N3O6 [M + H]+ C33H34N3O6+ ZGTFRFXBWYXDCW InChI=1S/C33H33N3O6/c37-31(36-35-28-18-10-11-19-30(28)40-22-25-12-4-1-5-13-25)21-20-29(32(38)41-23-26-14-6-2-7-15-26)34-33(39)42-24-27-16-8-3-9-17-27/h1-19,29,35H,20-24H2,(H,34,39)(H,36,37) 5-(benzyloxy)-4-{[(benzyloxy)(hydroxy)methylidene]amino}-N-[2-(benzyloxy)phenyl]-5-oxopentanehydrazonic acid C1=CC=C(C=C1)COC2=CC=CC=C2NNC(=O)CCC(C(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4 5.800 75309000;49863075 COCONUT:(CNP0079603);SUPERNATURAL:(SN0469934);PUBCHEM:(75309000 49863075);DSSTox:(DTXSID401108271);LOTUS:(Q115968398 Q105375428);PUBMED:(null) 137710534722 568.245 487 8.120 731126703304181847 731117733042599994 4547 +1 1 0.140 0.140 -253.641 1.000 1.000 82.679 C23H33NO3 [M + H]+ C23H34NO3+ JSAHCAXGLGULJI InChI=1S/C23H33NO3/c1-13-5-6-18-21(2,3)19(26)7-8-23(18)22(13,4)10-15-17(25)9-14-11-24-12-16(14)20(15)27-23/h9,13,18-19,24-26H,5-8,10-12H2,1-4H3 (6aR,7S,9aS,11S,13aS)-2,3,6,6a,7,8,9,9a,10,11,12,13-dodecahydro-5,11-dihydroxy-6a,7,10,10-tetramethyl-1H-benzo[8,8a][1]benzopyrano[2,3-e]isoindole CC1CCC2C(C(CCC23C1(CC4=C(C=C5CNCC5=C4O3)O)C)O)(C)C 3.800 86753796 PUBCHEM:(86753796) 2 372.254 487 8.121 731126706810620002 731117733080348734 4548 +1 1 0.656 0.656 -184.530 1.000 0.999 78.460 C15H19NO3 [M - H2O + H]+ C15H18NO2+ WQOSVYASWDJHLK InChI=1S/C15H19NO3/c17-14(7-6-12-4-2-1-3-5-12)16-10-8-13(9-11-16)15(18)19/h1-5,13H,6-11H2,(H,18,19) 1-(3-Phenylpropanoyl)piperidine-4-carboxylic acid C1CN(CCC1C(=O)O)C(=O)CCC2=CC=CC=C2 1.600 6930824;2813193 CHEBI:(183768);PUBCHEM:(6930824 2813193);PUBMED:(null) 98 244.134 488 8.126 731126757200988743 731117733118097474 4549 +1 1 0.023 0.023 -362.431 1.000 1.000 61.644 C19H26N2O3 [M + H]+ C19H27N2O3+ MPPNHDPETHDRQF InChI=1S/C19H26N2O3/c1-20(2)15-5-9-18(10-6-15)23-13-17(22)14-24-19-11-7-16(8-12-19)21(3)4/h5-12,17,22H,13-14H2,1-4H3 2-Propanol, 1,3-bis(p-(dimethylamino)phenoxy)- CN(C)C1=CC=C(C=C1)OCC(COC2=CC=C(C=C2)N(C)C)O 3.200 3066378 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3066378);DSSTox:(DTXSID60149166) 137506062338 331.202 488 8.126 731126708723222637 731117733155846214 4550 +1 1 0.039 0.039 -378.139 0.997 0.796 26.767 C29H35N3O8 [M + Na]+ C29H35N3NaO8+ HBXMSJLNXYLVTA InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3 CC1=C(C(C(=C(N1)C)C(=O)OCCCCNCC(COC2=CC=CC=C2)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC 4.455 9850612;9915614;10053364;10099148;10257068 PUBCHEMANNOTATIONBIO:(null);MESH:(9915614);PUBCHEM:(9850612 9915614 10053364 10099148 10257068);DSSTox:(DTXSID00934694);PUBMED:(null) 137455730758 576.230 488 8.127 731126776289266436 731117733197789258 4551 +1 1 0.033 0.059 -461.791 1.000 0.356 41.832 C29H34N2O8 [M + H]+ C29H35N2O8+ NWNCRTRGSIFCKV InChI=1S/C29H34N2O8/c1-35-21-8-6-20(7-9-21)31-13-11-30(12-14-31)18-22-16-24(32)28(34)29(39-22)23(17-27(33)38-4)19-5-10-25(36-2)26(15-19)37-3/h5-10,15-16,23,34H,11-14,17-18H2,1-4H3 methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-2-yl)propanoate COC1=CC=C(C=C1)N2CCN(CC2)CC3=CC(=O)C(=C(O3)C(CC(=O)OC)C4=CC(=C(C=C4)OC)OC)O 2.900 124878896;124878897;110206382 COCONUT:(CNP0363309);SUPERNATURAL:(SN0257144);PUBCHEM:(124878896 124878897 110206382) 3145730 539.239 488 8.128 731126716340078772 731117733235537998 4552 +1 1 0.099 0.099 -256.680 1.000 0.998 62.149 C13H13NO2 [M + H]+ C13H14NO2+ CLKJTATXGDQUCK InChI=1S/C13H13NO2/c15-12-7-11(13(16)14-12)10-5-3-9(4-6-10)8-1-2-8/h3-6,8,11H,1-2,7H2,(H,14,15,16) p-Cyclopropylphenylsuccinimide C1CC1C2=CC=C(C=C2)C3CC(=O)NC3=O 1.600 3087702 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3087702);DSSTox:(DTXSID80921840) 137506062338 216.102 488 8.128 731126739228395990 731117733277481042 4553 +1 1 0.096 0.096 -240.741 1.000 0.991 8.590 C15H19NO3 [M + Na]+ C15H19NNaO3+ JYFGIESQUYQLGM InChI=1S/C15H19NO3/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3 Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate CCOC(=O)C1CCN(CC1=O)CC2=CC=CC=C2 2.200 6926999;6927000;719346;719349;46398693;419705 NORMAN:(NS00057928 NS00089496);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6926999 6927000 719346 719349 46398693 419705);DSSTox:(DTXSID80960138);PUBMED:(null) 137506324546 284.126 488 8.129 731126718525311189 731117733315229782 4554 +1 1 0.941 0.961 -64.273 1.000 0.976 53.742 C17H19NO3 [M + H]+ C17H20NO3+ MSFSOKSJYMQMBP InChI=1S/C17H19NO3/c1-20-15-9-8-13(12-16(15)21-2)10-11-18-17(19)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,19) N-[2-(3,4-Dimethoxyphenyl)ethyl]benzamide COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2)OC 3.211 272506 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(272506);PUBCHEM:(272506);DSSTox:(DTXSID10297626);PUBMED:(null) 137506062406 286.144 488 8.129 731126729954789714 731117733352978522 4555 +1 3 0.168 0.168 -130.146 0.063 0.068 11.145 C15H21F2NS [M + Na]+ C15H21F2NNaS+ RWIALZRAZWZMLT InChI=1S/C15H21F2NS/c1-2-7-18-10-11-8-13(16)15(14(17)9-11)19-12-5-3-4-6-12/h8-9,12,18H,2-7,10H2,1H3 N-[(4-cyclopentylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine CCCNCC1=CC(=C(C(=C1)F)SC2CCCC2)F 4.200 63813025 PUBCHEM:(63813025) 2 308.126 488 8.130 731126759176505959 731117733390727262 4556 +1 2 0.671 0.776 -127.245 0.080 0.185 19.557 C10H14N6O5 [M + H]+ C10H15N6O5+ FNXPTCITVCRFRK InChI=1S/C10H14N6O5/c11-9-14-6-3(7(20)15-9)13-10(12)16(6)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H2,12,13)(H3,11,14,15,20) 2,8-diamino-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2N)O)O)O -2.546 136663957;136824017;136824018;135454023;135518164;136104503;136235778;136257794;136315805;135915889;135915890;135941134;135984420;139025201;139302518 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247416);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(135518164 136315805 135454023);MESH:(135454023 135518164 136315805);PUBCHEM:(136663957 136824017 136824018 135454023 135518164 136104503 136235778 136257794 136315805 135915889 135915890 135941134 135984420 139025201 139302518);DSSTox:(DTXSID10959515);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137560588366 299.109 488 8.130 731126720408553697 731117733428476002 4557 +1 1 0.030 0.030 -645.161 1.000 0.959 56.141 C25H35N5O7 [M + Na]+ C25H35N5NaO7+ HMBCSVGQCAXWHF InChI=1S/C25H35N5O7/c1-7-28(8-2)11-12-29-16-26-22-20(29)23(31)30(25(33)27(22)3)10-9-13-37-24(32)17-14-18(34-4)21(36-6)19(15-17)35-5/h14-16H,7-13H2,1-6H3 3-{7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}propyl 3,4,5-trimethoxybenzoate CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC 2.100 3716957;3924131 COCONUT:(CNP0368111);SUPERNATURAL:(SN0129346);PUBCHEM:(3716957 3924131) 3145730 540.242 488 8.131 731126737802332608 731117733466224742 4558 +1 1 0.076 0.076 -222.779 1.000 1.000 96.760 C17H13N3O5 [M + K]+ C17H13KN3O5+ FKNYHQOUUOAANU InChI=1S/C17H13N3O5/c1-10-18-15-9-13(20(23)24)7-8-14(15)16(21)19(10)12-5-3-11(4-6-12)17(22)25-2/h3-9H,1-2H3 Benzoic acid, 4-(2-methyl-7-nitro-4-oxo-3(4H)-quinazolinyl)-, methyl ester CC1=NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)N1C3=CC=C(C=C3)C(=O)OC 2.100 3060958 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3060958);DSSTox:(DTXSID10229043) 137506062338 378.049 488 8.131 731126778436750102 731117733508167786 4559 +1 1 0.051 0.051 -334.282 1.000 1.000 72.630 C14H16FN3O2 [M + Na]+ C14H16FN3NaO2+ DYBFRVJYYXLAGI InChI=1S/C14H16FN3O2/c1-18-7-6-10(8-18)14-17-16-13(20-14)9-19-12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3 2-[(4-fluorophenoxy)methyl]-5-(1-methylpyrrolidin-3-yl)-1,3,4-oxadiazole CN1CCC(C1)C2=NN=C(O2)COC3=CC=C(C=C3)F 1.600 51137594;75615590 COCONUT:(CNP0010738);SUPERNATURAL:(SN0078560);PUBCHEM:(51137594 75615590) 3145730 300.111 488 8.132 731126722581203180 731117733545916526 4560 +1 1 0.337 0.337 -200.088 1.000 1.000 58.033 C16H23NO3 [M + H]+ C16H24NO3+ UTTHCQMKBGTYNK InChI=1S/C16H23NO3/c1-12(2)6-4-5-7-16(19)17-11-13-8-9-14(18)15(10-13)20-3/h4,6,8-10,12,18H,5,7,11H2,1-3H3,(H,17,19) N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide CC(C)C=CCCC(=O)NCC1=CC(=C(C=C1)O)OC 2.700 6442578;181309 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0379856);HMDB:(HMDB0036325);METACYC:(CPD-9330);CHEBI:(172515);SUPERNATURAL:(SN0379901);FooDB:(FDB015196);PUBCHEM:(6442578 181309);DSSTox:(DTXSID901317039);LOTUS:(Q76386888 Q105279076);PUBCHEMANNOTATIONDRUG:(null) 138297739306 278.176 488 8.133 731126730944645491 731117733629802614 4562 +1 1 0.268 0.268 -90.655 1.000 1.000 60.219 C11H8O4 [M + H]+ C11H9O4+ ILFXSWVYDSZVBC InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 6-methoxy-4-oxo-4H-chromene-3-carbaldehyde COC1=CC2=C(C=C1)OC=C(C2=O)C=O 1.200 688879 COCONUT:(CNP0193117);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0148595);PUBCHEM:(688879);DSSTox:(DTXSID30350989);PUBMED:(null) 137509208130 205.050 488 8.133 731126741870807532 731117733587859570 4561 +1 1 0.030 0.030 -289.770 1.000 1.000 83.017 C15H17NO4 [M + Na]+ C15H17NNaO4+ YZEYXUODTOBXBK InChI=1S/C15H17NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9H,5-8,10-11H2 1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-butene-3-one C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3 1.477 6434905;47967 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434905 47967) 67108866 298.106 488 8.133 731126725500438809 731117733667551354 4563 +1 2 0.103 0.103 -290.179 0.149 0.029 2.058 C15H17NO4 [M + K]+ C15H17KNO4+ OCBLUPJLUUEJLO InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3 2-[(R)-alpha-Cyanobenzyl]malonic acid diethyl ester CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC 2.300 658508;1811953;1811954 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(658508 1811953 1811954);DSSTox:(DTXSID20349726);PUBMED:(null) 137506062402 314.080 488 8.134 731126734161676682 731117733910820998 4566 +1 1 0.044 0.044 -220.233 1.000 0.944 23.088 C15H18N2O6S [M + K]+ C15H18KN2O6S+ WKEXNERCADBOJU InChI=1S/C15H18N2O6S/c1-11-9-13(23-17-11)10-22-15(18)12-3-5-14(6-4-12)24(19,20)16-7-8-21-2/h3-6,9,16H,7-8,10H2,1-2H3 (3-Methyl-1,2-oxazol-5-yl)methyl 4-(2-methoxyethylsulfamoyl)benzoate CC1=NOC(=C1)COC(=O)C2=CC=C(C=C2)S(=O)(=O)NCCOC 1.000 45862697 PUBCHEM:(45862697) 2 393.051 488 8.134 731126737139632565 731117733873072258 4565 +1 2 0.281 0.281 -115.674 0.011 0.002 40.185 C12H20N2O4 [M + Na]+ C12H20N2NaO4+ UVQPUAUAJFDXKT InChI=1S/C12H20N2O4/c15-11(13-5-1-2-6-13)17-9-10-18-12(16)14-7-3-4-8-14/h1-10H2 2-(Pyrrolidine-1-carbonyloxy)ethyl pyrrolidine-1-carboxylate C1CCN(C1)C(=O)OCCOC(=O)N2CCCC2 1.000 118378842 PUBCHEM:(118378842) 2 279.132 488 8.134 731126743389145592 731117733952764042 4567 +1 1 0.955 0.955 -56.655 1.000 0.707 67.740 C13H15NO3 [M + H]+ C13H16NO3+ BXBNADAPIHHXJQ InChI=1S/C13H15NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h4-5,8H,1-3,6-7,9H2 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCO3 2.000 1370 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0243831);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1370);CHEBI:(109531);MESH:(1370);PUBCHEM:(1370);DSSTox:(DTXSID10187634);PUBMED:(null) 137527033966 234.113 488 8.134 731126783818042189 731117733998901390 4568 +1 1 0.558 0.558 -192.855 1.000 1.000 64.084 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 488 8.134 731126726569986341 731117734082787478 4570 +1 1 0.068 0.068 -595.960 1.000 0.999 33.669 C21H28N2O5 [M + H]+ C21H29N2O5+ KEDYTOTWMPBSLG InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28) 1-{2-[(1-carboxy-3-phenylpropyl)amino]propanoyl}-octahydrocyclopenta[b]pyrrole-2-carboxylic acid CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O 2.767 118797557;67816588;67852368;67885141;146593274;23276983;5464096;134689740;146160032;145875029;69166186;69201286;69461632;69461633;71751965;71751966;71751967;71751968;131668461;45040336;45480143;70398603;46782853;46782854;133687075;133687076;133687077;49849867;18654870;142924875;143816684 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0274644);NORMAN:(NS00009912);HMDB:(HMDB0060579);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5464096);CHEBI:(77363);SUPERNATURAL:(SN0183201);MESH:(5464096);PUBCHEM:(118797557 67816588 67852368 67885141 146593274 23276983 5464096 134689740 146160032 145875029 69166186 69201286 69461632 69461633 71751965 71751966 71751967 71751968 131668461 45040336 45480143 70398603 46782853 46782854 133687075 133687076 133687077 49849867 18654870 142924875 143816684);DSSTox:(DTXSID30858359 DTXSID401016165);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996270 389.208 488 8.136 731126735822621076 731117734166673566 4572 +1 1 0.365 0.365 -230.635 1.000 0.997 36.214 C14H13NO3 [M + H]+ C14H14NO3+ RPGFNKRNXYKRNZ InChI=1S/C14H13NO3/c16-13(15-7-3-4-8-15)11-9-10-5-1-2-6-12(10)18-14(11)17/h1-2,5-6,9H,3-4,7-8H2 Coumarin, 3-(1-pyrrolidinylcarbonyl)- C1CCN(C1)C(=O)C2=CC3=CC=CC=C3OC2=O 2.100 28912 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(28912);DSSTox:(DTXSID80171146);PUBMED:(null) 137506062402 244.097 488 8.137 731126728595835196 731117734242171046 4574 +1 1 0.909 0.909 -127.264 1.000 0.981 39.796 C17H17NO3 [M + H]+ C17H18NO3+ BRQQPHKRRCUYLA InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19) methyl 3-phenyl-2-(phenylformamido)propanoate COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2 3.084 119078057;119078059;569674;684238;684239;11483126 COCONUT:(CNP0352811);NORMAN:(NS00097319);CHEBI:(181041);SUPERNATURAL:(SN0033592);PUBCHEM:(119078057 119078059 569674 684238 684239 11483126);LOTUS:(Q110169806);GNPS:(CCMSLIB00000851077);PUBMED:(null) 271847522 284.129 488 8.138 731126731762534782 731117734317668526 4576 +1 1 0.021 0.021 -434.542 1.000 1.000 121.963 C29H32N2O8 [M + H]+ C29H33N2O8+ FPRTZSGXKGQZBD InChI=1S/C29H32N2O8/c1-16-13-23-25(28(32)31(16)12-11-17-7-9-19(34-2)21(14-17)36-4)24(26(27(30)39-23)29(33)38-6)18-8-10-20(35-3)22(15-18)37-5/h7-10,13-15,24H,11-12,30H2,1-6H3 methyl 2-amino-4-(3,4-dimethoxyphenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate CC1=CC2=C(C(C(=C(O2)N)C(=O)OC)C3=CC(=C(C=C3)OC)OC)C(=O)N1CCC4=CC(=C(C=C4)OC)OC 3.800 1798279;1798280;3758392 COCONUT:(CNP0194608);SUPERNATURAL:(SN0092144);PUBCHEM:(1798279 1798280 3758392) 3145730 537.223 488 8.139 731126896804203849 731117734359611570 4577 +1 1 0.350 0.350 -261.191 0.708 0.105 22.489 C19H21NO5 [M + Na]+ C19H21NNaO5+ OLKSTSYNOMGOPX InChI=1S/C19H21NO5/c1-23-15-8-10-16(11-9-15)25-13-18(21)20-17(19(22)24-2)12-14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3,(H,20,21) methyl (2S)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate COC1=CC=C(C=C1)OCC(=O)NC(CC2=CC=CC=C2)C(=O)OC 2.994 4443470;1565859;1565860 SUPERNATURAL:(SN0268708);PUBCHEM:(4443470 1565859 1565860) 1048578 366.131 488 8.140 731126736980249003 731117734397360310 4578 +1 2 0.160 0.160 -169.469 0.266 0.005 42.949 C13H18N4O2 [M + Na]+ C13H18N4NaO2+ CGDFKZXIHHMEIK InChI=1S/C13H18N4O2/c14-12(15-19)10-16-6-8-17(9-7-16)13(18)11-4-2-1-3-5-11/h1-5,19H,6-10H2,(H2,14,15) 2-(4-benzoylpiperazin-1-yl)-N'-hydroxyethanimidamide C1CN(CCN1CC(=NO)N)C(=O)C2=CC=CC=C2 0.080 76873203 PUBCHEM:(76873203) 2 285.132 488 8.140 731126747159824912 731117734435109050 4579 +1 1 0.066 0.066 -161.139 0.990 0.984 62.289 C20H18O7 [M + H]+ C20H19O7+ UQBQFIBCMQDABL InChI=1S/C20H18O7/c1-13(2)23-19(21)26-17-9-5-15(6-10-17)25-16-7-11-18(12-8-16)27-20(22)24-14(3)4/h5-12H,1,3H2,2,4H3 Prop-1-en-2-yl [4-(4-prop-1-en-2-yloxycarbonyloxyphenoxy)phenyl] carbonate CC(=C)OC(=O)OC1=CC=C(C=C1)OC2=CC=C(C=C2)OC(=O)OC(=C)C 5.500 139658897 PUBCHEM:(139658897) 2 371.114 488 8.141 731126768907291322 731117734472857790 4580 +1 3 0.052 0.052 -207.320 0.171 0.164 53.493 C24H16Cl2O6 [M + H]+ C24H17Cl2O6+ VYESOWNTILPWLL InChI=1S/C24H16Cl2O6/c1-29-18-7-4-8-19(30-2)22(18)24(28)31-13-9-10-14-20(11-13)32-21(23(14)27)12-15-16(25)5-3-6-17(15)26/h3-12H,1-2H3 2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate COC1=C(C(=CC=C1)OC)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=C(C=CC=C4Cl)Cl)O3 6.200 4351605;6076928 COCONUT:(CNP0056365);PUBCHEM:(4351605 6076928) 2097154 471.039 488 8.141 731126910469246366 731117734510606530 4581 +1 2 0.123 0.123 -219.036 0.239 0.392 72.904 C18H18ClN5O2 [M + H3N + H]+ C18H22ClN6O2+ FQOSYYLPEWYQME InChI=1S/C18H18ClN5O2/c1-11-9-12(2)24(21-11)16-7-8-18(26)23(22-16)10-17(25)20-15-6-4-5-14(19)13(15)3/h4-9H,10H2,1-3H3,(H,20,25) N-(3-chloro-2-methylphenyl)-2-(3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxopyridazin-1(6H)-yl)acetamide CC1=CC(=NN1C2=NN(C(=O)C=C2)CC(=O)NC3=C(C(=CC=C3)Cl)C)C 2.600 90517731 PUBCHEM:(90517731) 2 389.148 489 8.143 731126771943967454 731117734548355270 4582 +1 1 0.206 0.206 -129.463 1.000 1.000 99.768 C15H19NO3 [M + H]+ C15H20NO3+ HSNHZGKSAZOEPE InChI=1S/C15H19NO3/c1-19-14-11-12(5-7-13(14)17)6-8-15(18)16-9-3-2-4-10-16/h5-8,11,17H,2-4,9-10H2,1H3 3-(4-hydroxy-3-methoxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=C(C=CC(=C1)C=CC(=O)N2CCCCC2)O 2.566 6450018;3082485;138373827 COCONUT:(CNP0211436);SUPERNATURAL:(SN0134240);MESH:(6450018);PUBCHEM:(6450018 3082485 138373827);LOTUS:(Q105033142 Q105033143);PUBMED:(null) 271581254 262.144 489 8.143 731126744710351364 731117734586104010 4583 +1 1 0.045 0.045 -352.487 1.000 1.000 68.494 C27H26O7 [M + H]+ C27H27O7+ JOKHEZXWZFBATR InChI=1S/C27H26O7/c1-14(28)33-13-20-26-19-7-4-15-10-17(29)6-8-18(15)25(19)23(32-3)12-24(26)34-27(20)16-5-9-21(30)22(11-16)31-2/h5-6,8-12,20,27,29-30H,4,7,13H2,1-3H3 [7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-10-methoxy-2H,3H,4H,5H-phenanthro[2,1-b]furan-3-yl]methyl acetate CC(=O)OCC1C(OC2=CC(=C3C(=C12)CCC4=C3C=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC 4.300 154804631;162833197;162833198 COCONUT:(CNP0095279);SUPERNATURAL:(SN0170911);PUBCHEM:(154804631 162833197 162833198) 3145730 463.175 489 8.144 731126757830134352 731117734623852750 4584 +1 1 0.108 0.108 -222.905 0.993 0.995 60.294 C20H25ClN6O2 [M + H]+ C20H26ClN6O2+ VOZBJZSHLVMGTO InChI=1S/C20H25ClN6O2/c1-14(2)13-27-19(21)16(15(3)24-27)4-5-18(28)25-8-10-26(11-9-25)20(29)17-12-22-6-7-23-17/h4-7,12,14H,8-11,13H2,1-3H3 (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one CC1=NN(C(=C1C=CC(=O)N2CCN(CC2)C(=O)C3=NC=CN=C3)Cl)CC(C)C 1.900 56331502 PUBCHEM:(56331502) 2 417.180 489 8.145 731126913598197182 731117734665795794 4585 +1 1 0.293 0.393 -82.682 1.000 1.000 189.035 C12H14O4 [M + H]+ C12H15O4+ XKCIPTFOQRVXGG InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4-6H,7H2,1-3H3 4,7-dimethoxy-5-(prop-1-en-1-yl)-2H-1,3-benzodioxole CC=CC1=CC(=C2C(=C1OC)OCO2)OC 2.700 53397165;15559838;97106831 COCONUT:(CNP0269607);SUPERNATURAL:(SN0432373);MESH:(15559838);PUBCHEM:(53397165 15559838 97106831);DSSTox:(DTXSID401318670 DTXSID40694346);LOTUS:(Q82623424 Q105329407);PUBMED:(null) 137710534726 223.097 489 8.145 731126918685887988 731117734703544534 4586 +1 1 0.040 0.040 -504.367 1.000 0.972 59.245 C17H22ClNO6 [M + H]+ C17H23ClNO6+ YPELKAVYIVSDQP InChI=1S/C17H22ClNO6/c1-9(20)19-13-14(21)15-12(8-22-17(2,3)25-15)24-16(13)23-11-7-5-4-6-10(11)18/h4-7,12-16,21H,8H2,1-3H3,(H,19,20) N-[6-(2-chlorophenoxy)-8-hydroxy-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide CC(=O)NC1C(C2C(COC(O2)(C)C)OC1OC3=CC=CC=C3Cl)O 1.400 124804220;124804221;124804222;124804223;51665713;51665714;51665715;51665716;5178369;16409329;22696442 COCONUT:(CNP0393705);SUPERNATURAL:(SN0456566);PUBCHEM:(124804220 124804221 124804222 124804223 51665713 51665714 51665715 51665716 5178369 16409329 22696442) 3145730 372.121 489 8.145 731126759151340124 731117734783236318 4588 +1 2 0.018 0.018 -368.445 0.019 0.122 16.192 C18H18ClN5O2 [M + Na]+ C18H18ClN5NaO2+ BHOOSPBGGKYHCM InChI=1S/C18H18ClN5O2/c1-3-23(10-4-9-20)14-5-7-17(13(2)11-14)21-22-18-8-6-15(24(25)26)12-16(18)19/h5-8,11-12H,3-4,10H2,1-2H3 3-[[4-[(2-Chloro-4-nitrophenyl)azo]-3-methylphenyl]ethylamino]propiononitrile CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C 4.700 85500 NORMAN:(NS00053626);PUBCHEM:(85500);DSSTox:(DTXSID30864692) 137439215618 394.104 489 8.145 731126762204793459 731117734741293274 4587 +1 1 0.389 0.389 -150.413 1.000 0.983 74.669 C20H24N2O4 [M + H]+ C20H25N2O4+ UGVDHVRBEBLLHO InChI=1S/C20H24N2O4/c23-19(6-4-15-3-5-17-18(13-15)26-14-25-17)21-11-7-16(8-12-21)20(24)22-9-1-2-10-22/h3-6,13,16H,1-2,7-12,14H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one C1CCN(C1)C(=O)C2CCN(CC2)C(=O)C=CC3=CC4=C(C=C3)OCO4 2.639 134026627 PUBCHEM:(134026627) 2 357.182 489 8.147 731126773705575150 731117734820985058 4589 +1 1 0.037 0.037 -691.861 0.999 0.993 62.151 C32H38N2O11 [M + H]+ C32H39N2O11+ NGABOXQAMKXGPG InChI=1S/C32H38N2O11/c1-43-18-13-20-26(28(39)25-19(27(20)38)10-17(11-21(25)37)4-2-3-9-35)22(14-18)44-31-29(40)30(41)32(42,23(15-36)45-31)7-5-16-6-8-34-24(33)12-16/h6,10-14,23,29-31,34-37,40-42H,2-5,7-9,15,33H2,1H3 COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)(CCC4=CCNC(=C4)N)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)CCCCO 1.600 163150761;163150762 COCONUT:(CNP0458250);SUPERNATURAL:(SN0244512);PUBCHEM:(163150761 163150762) 3145730 627.255 489 8.150 731127044766667256 731117734862928102 4590 +1 1 0.075 0.281 -368.469 1.000 1.000 150.232 C26H39NO6 [M + H]+ C26H40NO6+ XRONSYJWKNWMJO InChI=1S/C26H39NO6/c1-18(10-6-12-20(3)16-23(29)25(32)21(4)28)8-5-9-19(2)11-7-13-22-14-15-27(26(22)33)17-24(30)31/h5,8-9,12,14,18,23,25,29,32H,6-7,10-11,13,15-17H2,1-4H3,(H,30,31) 2-[3-(14,15-dihydroxy-4,8,12-trimethyl-16-oxoheptadeca-4,6,11-trien-1-yl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetic acid CC(CCC=C(C)CC(C(C(=O)C)O)O)C=CC=C(C)CCCC1=CCN(C1=O)CC(=O)O 3.900 21597441;21597442;11374628;72821984 COCONUT:(CNP0017764);TeroMol:(TKC046434);SUPERNATURAL:(SN0438177);PUBCHEM:(21597441 21597442 11374628 72821984) 11534338 462.286 489 8.150 731126755967863334 731117734900676842 4591 +1 1 0.113 0.113 -276.466 1.000 0.998 19.865 C16H21NO4 [M + Na]+ C16H21NNaO4+ STOSCTZEMODUNK InChI=1S/C16H21NO4/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12/h5-10,13H,1,11H2,2-4H3,(H,17,19) (S)-2-(tert-Butoxycarbonylamino)-3-butenoic acid benzyl ester CC(C)(C)OC(=O)NC(C=C)C(=O)OCC1=CC=CC=C1 3.200 129320225;11300784;72790463 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(129320225 11300784 72790463) 67108866 314.137 489 8.151 731126763668605576 731117734934231278 4592 +1 1 0.711 0.711 -193.268 1.000 1.000 60.305 C16H21NO4 [M + H]+ C16H22NO4+ TYFKYDTUEMTUNY InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3 1-(pyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2 2.200 808227;2288517;121169 COCONUT:(CNP0261213);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0363288);PUBCHEM:(808227 2288517 121169);LOTUS:(Q105267283 Q105267284 Q105267285);PUBMED:(null) 338690114 292.155 489 8.156 731126756773169724 731117734971980018 4593 +1 2 0.047 0.077 -425.323 0.410 0.750 31.025 C31H38N4O5 [M + K]+ C31H38KN4O5+ QPICWSILHSKEHS InChI=1S/C31H38N4O5/c1-20(2)40-25-10-9-21(17-26(25)38-4)23-18-35-27(36)19-34(12-11-33-13-15-39-16-14-33)30(37)31(35,3)29-28(23)22-7-5-6-8-24(22)32-29/h5-10,17,20,23,32H,11-16,18-19H2,1-4H3 9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4-[2-(morpholin-4-yl)ethyl]-4,7,17-triazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),11,13,15-tetraene-3,6-dione CC(C)OC1=C(C=C(C=C1)C2CN3C(=O)CN(C(=O)C3(C4=C2C5=CC=CC=C5N4)C)CCN6CCOCC6)OC 3.000 95371827;95371828;16402461;4834807 COCONUT:(CNP0136973);SUPERNATURAL:(SN0311574);PUBCHEM:(95371827 95371828 16402461 4834807) 3145730 585.245 489 8.156 731126795893443439 731117735013923062 4594 +1 1 0.047 0.047 -378.873 1.000 1.000 118.403 C29H30O7 [M + H]+ C29H31O7+ PFTQIYYJGQWSMC InChI=1S/C29H30O7/c1-33-19-12-17(10-16-4-2-5-18(30)11-16)29-21(13-19)27(31)22(15-36-29)23-14-35-25-8-7-24-20(6-3-9-34-24)26(25)28(23)32/h2,4-5,7-8,11-13,22-23,27-28,30-32H,3,6,9-10,14-15H2,1H3 4-{4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl}-6,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-3-ol COC1=CC(=C2C(=C1)C(C(CO2)C3COC4=C(C3O)C5=C(C=C4)OCCC5)O)CC6=CC(=CC=C6)O 3.800 162835448;162835449;162835450 COCONUT:(CNP0097101);SUPERNATURAL:(SN0284230);PUBCHEM:(162835448 162835449 162835450) 3145730 491.207 490 8.159 731126843607846040 731117735051671802 4595 +1 1 0.107 0.107 -329.728 1.000 1.000 181.591 C27H26O6 [M + H]+ C27H27O6+ KSASGEDCUMBJKG InChI=1S/C27H26O6/c1-16-6-7-17(2)19(10-16)15-32-20-8-9-21-22(14-20)33-23(26(21)28)11-18-12-24(29-3)27(31-5)25(13-18)30-4/h6-14H,15H2,1-5H3 6-[(2,5-dimethylphenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one CC1=CC(=C(C=C1)C)COC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 5.700 1805947;3704117 COCONUT:(CNP0379342);SUPERNATURAL:(SN0193864);PUBCHEM:(1805947 3704117) 3145730 447.181 490 8.170 731126919260507647 731117735093614846 4596 +1 1 0.273 0.273 -184.270 1.000 1.000 82.490 C19H19NO5 [M + H]+ C19H20NO5+ IQGMDSXKRPLDBE InChI=1S/C19H19NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-12,21-22H,1-2H3,(H,20,23) COC1=C(C=CC(=C1)C=CC(=O)NC=CC2=CC(=C(C=C2)O)OC)O 2.800 163137799;139291895 COCONUT:(CNP0450237);SUPERNATURAL:(SN0152384);PUBCHEM:(163137799 139291895) 3145730 342.134 490 8.173 731126763354032765 731117735131363586 4597 +1 1 0.042 0.058 -343.498 1.000 1.000 31.522 C16H23NO4 [M + Na]+ C16H23NNaO4+ FJNJUBSOKARRGE InChI=1S/C16H23NO4/c1-3-5-6-11-21-14-9-7-13(8-10-16(18)17-19)12-15(14)20-4-2/h7-10,12,19H,3-6,11H2,1-2H3,(H,17,18) 3-(3-ethoxy-4-pentoxyphenyl)-N-hydroxyprop-2-enamide CCCCCOC1=C(C=C(C=C1)C=CC(=O)NO)OCC 3.200 6433982;33485 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6433982 33485) 67108866 316.153 490 8.174 731126766092913299 731117735169112326 4598 +1 1 0.108 0.108 -306.987 1.000 1.000 71.415 C16H23NO4 [M + H]+ C16H24NO4+ AZXOFPGSNGUUQL InChI=1S/C16H23NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,21H,6,10,12H2,1-3H3,(H,17,20) N-(2-hydroxy-2-methylpropyl)-6,11-dioxododeca-2,7,9-trienamide CC(=O)C=CC=CC(=O)CCC=CC(=O)NCC(C)(C)O 0.400 162865393;132575014 COCONUT:(CNP0128783);SUPERNATURAL:(SN0019860);PUBCHEM:(162865393 132575014);LOTUS:(Q104921996) 271581186 294.171 490 8.174 731126920128728587 731117735211055370 4599 +1 1 0.015 0.026 -407.312 0.689 0.401 7.730 C21H23FN2O5 [M + Na]+ C21H23FN2NaO5+ QGKDJNWUVAJYPI InChI=1S/C21H23FN2O5/c1-28-12-19(25)23-17-8-4-15(5-9-17)21(27)18-11-29-13-20(26)24(18)10-14-2-6-16(22)7-3-14/h2-9,18,21,27H,10-13H2,1H3,(H,23,25) N-[4-({4-[(4-fluorophenyl)methyl]-5-oxomorpholin-3-yl}(hydroxy)methyl)phenyl]-2-methoxyacetamide COCC(=O)NC1=CC=C(C=C1)C(C2COCC(=O)N2CC3=CC=C(C=C3)F)O 0.900 76410736;56774680 COCONUT:(CNP0003854);SUPERNATURAL:(SN0304700);PUBCHEM:(76410736 56774680);PUBMED:(null) 3145794 425.148 491 8.177 731126776985520912 731117735286552850 4601 +1 1 0.180 0.251 -242.449 0.989 0.862 51.369 C24H22N2O4 [M + H]+ C24H23N2O4+ ZKAVXQOZZXRJGL InChI=1S/C24H22N2O4/c1-16-6-5-7-19(14-16)25-24(29)21-8-3-4-9-22(21)26-23(28)15-30-20-12-10-18(11-13-20)17(2)27/h3-14H,15H2,1-2H3,(H,25,29)(H,26,28) 2-[2-(4-acetylphenoxy)acetamido]-N-(3-methylphenyl)benzamide CC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2NC(=O)COC3=CC=C(C=C3)C(=O)C 4.200 8225170 COCONUT:(CNP0296004);SUPERNATURAL:(SN0472498);PUBCHEM:(8225170) 3145730 403.166 491 8.177 731126920661405206 731117735248804110 4600 +1 1 0.486 0.486 -275.380 1.000 1.000 137.692 C18H23NO4 [M + H]+ C18H24NO4+ MXPFJCXEMHWAMM InChI=1S/C18H23NO4/c1-12(20)19-9-8-18(21)7-3-2-4-14(18)17(19)13-5-6-15-16(10-13)23-11-22-15/h5-6,10,14,17,21H,2-4,7-9,11H2,1H3 1-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]ethan-1-one CC(=O)N1CCC2(CCCCC2C1C3=CC4=C(C=C3)OCO4)O 2.000 127254120;6954019;5186739;124308904;124308908;907956;11875220 COCONUT:(CNP0049852);SUPERNATURAL:(SN0238121);PUBCHEM:(127254120 6954019 5186739 124308904 124308908 907956 11875220);PUBMED:(null) 3145794 318.171 491 8.180 731126804760202139 731117735328495894 4602 +1 1 0.592 0.592 -166.409 1.000 1.000 45.446 C24H22N2O5 [M + H]+ C24H23N2O5+ UTZHFYLQHOUWFE InChI=1S/C24H22N2O5/c1-30-21-14-19(26-24(29)17-11-7-4-8-12-17)22(31-2)13-18(21)25-23(28)15-20(27)16-9-5-3-6-10-16/h3-14H,15H2,1-2H3,(H,25,28)(H,26,29) N-[2,5-dimethoxy-4-(3-oxo-3-phenylpropanamido)phenyl]benzamide COC1=CC(=C(C=C1NC(=O)CC(=O)C2=CC=CC=C2)OC)NC(=O)C3=CC=CC=C3 3.900 80730 COCONUT:(CNP0361574);NORMAN:(NS00021279);SUPERNATURAL:(SN0380103);PUBCHEM:(80730);DSSTox:(DTXSID90213086);PUBMED:(null) 137442361410 419.161 491 8.181 731126778487081760 731117735366244634 4603 +1 2 0.068 0.068 -272.218 0.276 0.106 108.841 C23H35NO3S [M + H]+ C23H36NO3S+ JZRMLTKYWNFJNA InChI=1S/C23H35NO3S/c1-18(2)9-6-10-19(3)11-7-12-20(4)14-16-28-17-22(21(5)26)24-23(27)13-8-15-25/h8-9,11,13-15,22,26H,5-7,10,12,16-17H2,1-4H3,(H,24,27) (E)-N-[3-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-4-oxobut-2-enamide CC(=CCCC(=CCCC(=CCSCC(C(=C)O)NC(=O)C=CC=O)C)C)C 5.200 143996619 PUBCHEM:(143996619) 2 406.242 491 8.183 731126812385446834 731117735408187678 4604 +1 1 0.672 0.672 -48.875 1.000 0.998 96.520 C13H13NO [M + H]+ C13H14NO+ BKLXMFWRPLUSIG InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-4,6-10H,5,11H2 (E)-1-(2,3-dihydropyrrol-1-yl)-3-phenylprop-2-en-1-one C1CN(C=C1)C(=O)C=CC2=CC=CC=C2 2.300 70371432 PUBCHEM:(70371432) 2 200.107 491 8.186 731126766852082334 731117735445936418 4605 +1 1 0.253 0.391 -187.086 0.998 0.890 78.311 C24H20N2O5 [M + H]+ C24H21N2O5+ QSTJCOHCTZOTJG InChI=1S/C24H20N2O5/c1-31-20-12-10-16(11-13-20)14-21(26-22(27)17-6-3-2-4-7-17)23(28)25-19-9-5-8-18(15-19)24(29)30/h2-15H,1H3,(H,25,28)(H,26,27)(H,29,30) 3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate COC1=CC=C(C=C1)C=C(C(=O)NC2=CC=CC(=C2)C(=O)O)NC(=O)C3=CC=CC=C3 3.700 7500204;2270517;1367338;1367341;2888510 SUPERNATURAL:(SN0314234);PUBCHEM:(7500204 2270517 1367338 1367341 2888510);PUBMED:(null) 1048642 417.145 491 8.188 731126781527952194 731117735487879462 4606 +1 1 0.207 0.207 -240.893 0.981 0.926 88.973 C20H21N5O4 [M + Na]+ C20H21N5NaO4+ XAOBTEPRCSVBDV InChI=1S/C20H21N5O4/c1-12(26)22-16-7-3-14(4-8-16)11-18(20(29)25-21)24-19(28)15-5-9-17(10-6-15)23-13(2)27/h3-11H,21H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)(H,25,29) 4-acetamido-N-[1-(4-acetamidophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide CC(=O)NC1=CC=C(C=C1)C=C(C(=O)NN)NC(=O)C2=CC=C(C=C2)NC(=O)C 0.800 6507235;6444899;206625 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6507235 6444899 206625) 67108866 418.149 491 8.188 731126815447288788 731117735525628202 4607 +1 1 0.132 0.132 -195.137 1.000 1.000 179.937 C24H32N2O3 [M + H]+ C24H33N2O3+ QVKGGAHNKFQGMW InChI=1S/C24H32N2O3/c27-23(25-24-12-16-8-17(13-24)10-18(9-16)14-24)15-26-5-1-2-20(26)19-3-4-21-22(11-19)29-7-6-28-21/h3-4,11,16-18,20H,1-2,5-10,12-15H2,(H,25,27) N-(1-adamantyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide C1CC(N(C1)CC(=O)NC23CC4CC(C2)CC(C4)C3)C5=CC6=C(C=C5)OCCO6 4.000 9444584;9444585;9444588;9444589 PUBCHEM:(9444584 9444585 9444588 9444589) 2 397.250 491 8.189 731126775567846137 731117735563376942 4608 +1 1 0.043 0.043 -630.090 0.999 0.100 39.003 C29H34N2O10 [M + H]+ C29H35N2O10+ NLFAPZSBRVCHGP InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33) Tetraethyl 2,2'-(methylenebis(4,1-phenyleneiminocarbonyl))bismalonate CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC 5.100 93932 NORMAN:(NS00052919);PUBCHEM:(93932) 262146 571.229 491 8.190 731126797780880251 731117735605319986 4609 +1 1 0.890 0.890 -28.238 1.000 1.000 111.944 C14H15NO3 [M + H]+ C14H16NO3+ SXFYVDPKNPGHKJ InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2 (E)-3-(1,3-Benzodioxol-5-Yl)-1-Pyrrolidin-1-Ylprop-2-En-1-One C1CCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.377 694733;694735 COCONUT:(CNP0322667);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0357767);PUBCHEM:(694733 694735);LOTUS:(Q105263096 Q105263095);PUBMED:(null) 338690114 246.113 491 8.192 731126779854424876 731117735643068726 4610 +1 1 0.071 0.071 -135.179 1.000 1.000 251.056 C11H10O4 [M + H]+ C11H11O4+ XVCVDNKCUNGTRP InChI=1S/C11H10O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h2-7,12-13H,1H2 ethenyl 3-(3,4-dihydroxyphenyl)prop-2-enoate C=COC(=O)C=CC1=CC(=C(C=C1)O)O 1.905 11127419;71435608 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0224758);HMDB:(HMDB0029775);CHEBI:(174026);SUPERNATURAL:(SN0440924);PUBCHEM:(11127419 71435608);LOTUS:(Q76416688 Q105342794);PUBCHEMANNOTATIONDRUG:(null) 321912874 207.066 492 8.192 731126786577894233 731117735680817466 4611 +1 1 0.462 0.462 -142.199 1.000 1.000 116.672 C16H19NO3 [M + H]+ C16H20NO3+ XZTCTKKANUDQCW InChI=1S/C16H19NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h2,6-8,11H,1,3-5,9-10,12H2 45-Dihydropiperyline C1CCN(C1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3 2.700 85433734;12073743 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0366352);HMDB:(HMDB0038834);CHEBI:(173943);SUPERNATURAL:(SN0444464);FooDB:(FDB018269);PUBCHEM:(85433734 12073743);DSSTox:(DTXSID301318972);LOTUS:(Q104201490 Q76422670);PUBCHEMANNOTATIONDRUG:(null) 138297737258 274.144 492 8.192 731126801262152592 731117735722760510 4612 +1 1 0.086 0.086 -63.584 1.000 1.000 158.699 C15H22O [M - H2O + H]+ C15H21+ ZVSZHMFUICOVPY InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8,14H,1,5-6,9-10H2,2-4H3 3,7-dimethyl-10-(prop-1-en-2-yl)cyclodeca-3,7-dien-1-one CC1=CCC(C(=O)CC(=CCC1)C)C(=C)C 3.400 163046828;163046829;129860714 COCONUT:(CNP0329187);TeroMol:(TKC193755);SUPERNATURAL:(SN0481547);PUBCHEM:(163046828 163046829 129860714) 11534338 201.164 492 8.194 731126771721669336 731117735760509250 4613 +1 1 0.019 0.019 -442.643 0.999 1.000 84.242 C32H36N2O8 [M + H]+ C32H37N2O8+ QZYBQHBBKYUFTE InChI=1S/C32H36N2O8/c1-7-16-15-34-22-13-19(16)32(30(37)41-6)25(34)14-31(20-12-18(35)8-9-21(20)33(2)27(22)31)29(32)42-28(36)17-10-23(38-3)26(40-5)24(11-17)39-4/h7-12,19,22,25,27,29,35H,13-15H2,1-6H3 CC=C1CN2C3CC1C4(C2CC5(C3N(C6=C5C=C(C=C6)O)C)C4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC 3.300 101421746;163161074;134716679 COCONUT:(CNP0464728);CHEBI:(141932);SUPERNATURAL:(SN0319749);PUBCHEM:(101421746 163161074 134716679);GNPS:(CCMSLIB00004680023) 3149858 577.255 492 8.195 731127367883267441 731117735798257990 4614 +1 1 0.006 0.006 -641.376 0.989 0.912 49.480 C20H25NO8 [M + H]+ C20H26NO8+ LRXKGKMIXXSWGY InChI=1S/C20H25NO8/c1-11(23)21-15-16(25)13(9-5-8-12-6-3-2-4-7-12)18(20(27)28)29-19(15)17(26)14(24)10-22/h2-8,14-17,19,22,24-26H,9-10H2,1H3,(H,21,23)(H,27,28) 5-(Acetylamino)-2,6-Anhydro-3,5-Dideoxy-3-[(2e)-3-Phenylprop-2-En-1-Yl]-D-Glycero-L-Altro-Non-2-Enonic Acid CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CC=CC2=CC=CC=C2)O -0.400 50912832;137347872;139033308 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(50912832 137347872 139033308) 16777218 408.166 492 8.198 731126922397847073 731117735836006730 4615 +1 1 0.063 0.063 -642.955 1.000 1.000 139.028 C37H38N2O9 [M + H]+ C37H39N2O9+ KWQSZJFNIYQWFS InChI=1S/C37H38N2O9/c40-27-7-1-23(2-8-27)21-38-29(17-25-5-11-31-33(19-25)47-15-13-45-31)35(42)36(43)30(18-26-6-12-32-34(20-26)48-16-14-46-32)39(37(38)44)22-24-3-9-28(41)10-4-24/h1-12,19-20,29-30,35-36,40-43H,13-18,21-22H2 (4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one C1COC2=C(O1)C=CC(=C2)CC3C(C(C(N(C(=O)N3CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O)CC6=CC7=C(C=C6)OCCO7)O)O 4.000 485365 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(485365);PUBMED:(null) 16777282 655.266 492 8.198 731126900176424276 731117735877949774 4616 +1 6 0.083 0.083 -280.820 0.012 0.001 25.440 C18H21NO4 [M + Na]+ C18H21NNaO4+ SSSZOJRRHDBOAO InChI=1S/C18H21NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,14,20-21H,10-12H2,1H3,(H,19,22) Dihydro-feruloyltyramine COC1=C(C=CC(C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O 2.400 89846877;132277405 SUPERNATURAL:(SN0354306);PUBCHEM:(89846877 132277405);LOTUS:(Q105259889) 269484034 338.137 492 8.200 731126903796108645 731117735915698514 4617 +1 1 0.038 0.038 -558.621 1.000 0.936 141.716 C33H47NO7 [M + H]+ C33H48NO7+ WMMKGEAGUNJGGN InChI=1S/C33H47NO7/c1-41-33-17-23-9-12-31(39)27(11-8-22(5-3-14-35)28(23)19-32(33)40)30(38)6-2-4-21(13-15-36)25-16-24-7-10-26(37)18-29(24)34-20-25/h17,19,21-22,24-25,27,29-30,34-36,38,40H,2-7,9-10,12-16,18,20H2,1H3 3-{1,7-dihydroxy-7-[2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-6,7,8,11-tetrahydro-5H-benzo[9]annulen-8-yl]heptan-3-yl}-decahydroquinolin-7-one COC1=C(C=C2C(C#CC(C(=O)CCC2=C1)C(CCCC(CCO)C3CC4CCC(=O)CC4NC3)O)CCCO)O 3.000 163015213;163015214;163015215 COCONUT:(CNP0290868);SUPERNATURAL:(SN0414265);PUBCHEM:(163015213 163015214 163015215) 3145730 570.343 492 8.200 731126996234375356 731117735953447254 4618 +1 1 0.048 0.048 -371.432 1.000 0.964 51.938 C15H15NO4 [M + H]+ C15H16NO4+ IDDJKHULLXYHRW InChI=1S/C15H15NO4/c1-3-20-15(19)13-9(2)16-12(14(13)18)8-10-5-4-6-11(17)7-10/h4-8,17-18H,3H2,1-2H3 Ethyl 4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate CCOC(=O)C1=C(C(=CC2=CC(=CC=C2)O)N=C1C)O 2.300 135406354;135494764;135708693 SUPERNATURAL:(SN0313960);PUBCHEM:(135406354 135494764 135708693) 1048578 274.108 492 8.202 731126925556157997 731117735999584602 4619 +1 1 0.033 0.033 -477.363 1.000 0.968 51.408 C30H36N2O9 [M + H]+ C30H37N2O9+ TVMGYIUFRACTJD InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35) Splenocin G CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3 5.700 42626143;74828575 COCONUT:(CNP0113211);SUPERNATURAL:(SN0361127);PUBCHEM:(42626143 74828575);LOTUS:(Q75069398);PUBMED:(null) 271581250 569.250 492 8.204 731126908753776011 731117736037333342 4620 +1 1 0.531 0.531 -81.355 1.000 1.000 331.666 C15H20O3 [M + H]+ C15H21O3+ PZQLQSNITGNRMK InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3 2Alpha-Hydroxy-Eudesm-3,11(13)-Dien-12,8Beta-Olide CC1=C(CCC2(C1CC3C(C2)OC(=O)C3=C)C)O 2.300 163105616;163105617 COCONUT:(CNP0425692);SUPERNATURAL:(SN0299449);PUBCHEM:(163105616 163105617);LOTUS:(Q105217089);KNAPSACK:(PZQLQSNITGNRMK-UHFFFAOYSA-N) 271581202 249.149 492 8.205 731126910364388758 731117736096053602 4621 +1 1 0.040 0.053 -454.002 1.000 0.986 87.982 C33H45NO7 [M + H]+ C33H46NO7+ KGCMWLBLWOQEPL InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(40-4)33-21-15-20-22(39-3)16-32(37,26(30(33)34)27(36)29(31)33)25(21)28(20)41-24(35)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,36-37H,5,13-18H2,1-4H3 Leueantine D CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)O)OC)COC 2.600 42615211;101235459;21626067;162957669;162957670;11071849;73813008 COCONUT:(CNP0228608);TeroMol:(TKC179349 TKC179347 TKC179348);SUPERNATURAL:(SN0184708);PUBCHEM:(42615211 101235459 21626067 162957669 162957670 11071849 73813008);LOTUS:(Q105140683 Q105140682);KNAPSACK:(KGCMWLBLWOQEPL-UHFFFAOYSA-N) 279969810 568.328 492 8.207 731126811085212582 731117736133802342 4622 +1 1 0.740 0.740 -146.650 1.000 1.000 166.575 C16H19NO4 [M + H]+ C16H20NO4+ JJAUBODXTTWHQD InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3 2.400 11426270;72957035;71461441 COCONUT:(CNP0177996);SUPERNATURAL:(SN0166800);PUBCHEM:(11426270 72957035 71461441);LOTUS:(Q105129502 Q105129500);PUBMED:(null) 271581250 290.139 492 8.208 731126818085506027 731117736184133994 4623 +1 3 0.058 0.058 -206.167 0.038 0.063 8.666 C13H24N4O2 [M + K]+ C13H24KN4O2+ ZLFRXQYRXLZOLD InChI=1S/C13H24N4O2/c1-14-3-7-16(8-4-14)12(18)11-13(19)17-9-5-15(2)6-10-17/h3-11H2,1-2H3 1,3-Propanedione, 1,3-bis(4-methyl-1-piperazinyl)- CN1CCN(CC1)C(=O)CC(=O)N2CCN(CC2)C -1.000 3049776 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3049776);DSSTox:(DTXSID60215537) 137506062338 307.152 492 8.208 731126846988455077 731117736226077038 4624 +1 1 0.122 0.122 -180.828 0.999 0.998 19.335 C15H20O3 [M + Na]+ C15H20NaO3+ OLLBFGFZWVXNIL InChI=1S/C15H20O3/c16-11-7-2-1-6-10-14(15(17)18)12-13-8-4-3-5-9-13/h3-5,8-9,12,16H,1-2,6-7,10-11H2,(H,17,18) (2Z)-2-benzylidene-8-hydroxyoctanoic acid C1=CC=C(C=C1)C=C(CCCCCCO)C(=O)O 3.300 118306682;131837892 CHEBI:(169702);PUBCHEM:(118306682 131837892) 34 271.131 493 8.209 731126818832092161 731117736263825778 4625 +1 1 0.896 0.896 -95.843 1.000 1.000 83.441 C17H19NO4 [M + H]+ C17H20NO4+ VOXQNTWMJFAWIA InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2 1-{3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]oxirane-2-carbonyl}piperidine C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4 2.200 163089459;163089457;163089458;163089460;163089461;94203017;94203018;94203019;94203020;85308959;10902686 COCONUT:(CNP0406641);NORMAN:(NS00097128);SUPERNATURAL:(SN0396166);PUBCHEM:(163089459 163089457 163089458 163089460 163089461 94203017 94203018 94203019 94203020 85308959 10902686);GNPS:(CCMSLIB00000852178);PUBMED:(null) 3412034 302.139 493 8.209 731126853049224366 731117736301574518 4626 +1 1 0.076 0.076 -472.055 1.000 0.663 37.785 C31H34N2O9 [M + H]+ C31H35N2O9+ LWIJZLACHORBTR InChI=1S/C31H34N2O9/c1-19-7-5-6-8-22(19)42-31(36)21-17-24(37-2)28(38-3)29(39-4)26(21)25-20(9-10-23-27(25)41-18-40-23)30(35)33-13-11-32(12-14-33)15-16-34/h5-10,17,34H,11-16,18H2,1-4H3 Benzoic acid, 2-(5-((4-(2-hydroxyethyl)-1-piperazinyl)carbonyl)-1,3-benzodioxol-4-yl)-3,4,5-trimethoxy-, 2-methylphenyl ester CC1=CC=CC=C1OC(=O)C2=CC(=C(C(=C2C3=C(C=CC4=C3OCO4)C(=O)N5CCN(CC5)CCO)OC)OC)OC 3.600 3074362 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3074362);DSSTox:(DTXSID60166136) 137506062338 579.234 493 8.210 731126931910528593 731117736339323258 4627 +1 1 0.272 0.272 -236.945 1.000 1.000 25.170 C17H27NO3 [M + H]+ C17H28NO3+ VQEONGKQWIFHMN InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 3.900 168836 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0036328);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(168836);LIPIDMAPS:(LMFA08020319);SUPERNATURAL:(SN0397110);MESH:(168836);FooDB:(FDB015199);PUBCHEM:(168836);COCONUT:(CNP0162604);NORMAN:(NS00021103);METACYC:(CPD-9182);CHEBI:(174101);KEGG:(C20216);DSSTox:(DTXSID3042217);LOTUS:(Q2286631);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140516788590 294.207 493 8.211 731126799546682245 731117736377071998 4628 +1 1 -Infinity -Infinity -522.062 1.000 0.892 85.210 C12H23N2O4S [M + H]+ C12H24N2O4S+ HORDDWHWHVRCRZ InChI=1S/C12H23N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h7,9,15H,3-6,8,13H2,1-2H3,(H,14,18)(H,16,17) CCCC(C)(CCO)SCC(C(=O)N[CH]C(=O)O)N -2.200 59475297 PUBCHEM:(59475297) 2 292.145 493 8.212 731126860372479161 731117736419015042 4629 +1 1 0.356 0.356 -62.466 1.000 0.948 68.364 C15H15NO3 [M + H]+ C15H16NO3+ AVEUZYHDYBJRPU InChI=1S/C15H15NO3/c1-2-19-12-9-7-11(8-10-12)16-15(18)13-5-3-4-6-14(13)17/h3-10,17H,2H2,1H3,(H,16,18) Etofesalamide CCOC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O 2.913 94777 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(94777);MESH:(94777);PUBCHEM:(94777);DSSTox:(DTXSID80215034);PUBMED:(null) 137510256710 258.113 493 8.216 731126862519962821 731117736486123910 4630 +1 1 0.029 0.029 -500.951 0.999 0.931 31.459 C18H23NO6 [M + H]+ C18H24NO6+ GIZHBBIDFVTESC InChI=1S/C18H23NO6/c1-3-11-8-18(10-24-18)17(2,22)16(21)23-9-12-4-6-19-7-5-13(14(12)19)25-15(11)20/h3-4,13-14,22H,5-10H2,1-2H3 4'-ethylidene-7'-hydroxy-7'-methyl-2',9'-dioxa-14'-azaspiro[oxirane-2,6'-tricyclo[9.5.1.0¹⁴,¹⁷]heptadecan]-11'-ene-3',8'-dione CC=C1CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O -0.200 163186252;23305243;162878297;6440923;160327 COCONUT:(CNP0143750);SUPERNATURAL:(SN0107037);PUBCHEM:(163186252 23305243 162878297 6440923 160327);LOTUS:(Q105009288 Q105009287) 271581186 350.160 493 8.216 731126932447399516 731117736528066954 4631 +1 1 0.242 0.242 -342.288 1.000 1.000 122.518 C20H25NO4 [M + H]+ C20H26NO4+ AQOHUVRYNRBZPV InChI=1S/C20H25NO4/c1-14(2)12-21-20(22)7-5-3-4-6-16-9-8-15-10-18-19(24-13-23-18)11-17(15)25-16/h3-5,7,10-11,14,16H,6,8-9,12-13H2,1-2H3,(H,21,22) N-(2-methylpropyl)-6-{4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,7-trien-11-yl}hexa-2,4-dienamide CC(C)CNC(=O)C=CC=CCC1CCC2=CC3=C(C=C2O1)OCO3 4.200 162842853;85198126;10593482 COCONUT:(CNP0103389);SUPERNATURAL:(SN0012690);PUBCHEM:(162842853 85198126 10593482);LOTUS:(Q111267537 Q111267536 Q111241300);PUBMED:(null) 271581250 344.186 493 8.217 731126814063168445 731117736565815694 4632 +1 1 0.140 0.140 -270.731 1.000 1.000 51.300 C15H19NO4 [M + H]+ C15H20NO4+ IHYIZOZHEMEBGX InChI=1S/C15H19NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-8,12H,9H2,1-3H3,(H,16,17)(H,18,19) CC1=C(C(=CC=C1)C)OCC(C)NC(=O)C=CC(=O)O 2.100 134738081;133052754 COCONUT:(CNP0449686);NORMAN:(NS00014448);SUPERNATURAL:(SN0146142);PUBCHEM:(134738081 133052754);DSSTox:(DTXSID10891582) 137442361346 278.139 493 8.217 731126815115938760 731117736607758738 4633 +1 1 0.119 0.119 -352.194 1.000 1.000 54.015 C17H21NO5 [M + K]+ C17H21KNO5+ HXLHMIZTOIUOCA InChI=1S/C17H21NO5/c1-11(19)18-14(17(20)21)10-12-6-5-9-15(16(12)22-2)23-13-7-3-4-8-13/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21) 2-Acetamido-3-(3-cyclopentyloxy-2-methoxyphenyl)prop-2-enoic acid CC(=O)NC(=CC1=C(C(=CC=C1)OC2CCCC2)OC)C(=O)O 2.500 20849456;7328148;5704499;2747193 NORMAN:(NS00017088);PUBCHEM:(20849456 7328148 5704499 2747193);PUBMED:(null) 262210 358.106 493 8.217 731126817984842719 731117736645507478 4634 +1 1 0.833 0.833 -67.139 1.000 1.000 67.074 C13H15NO2 [M + H]+ C13H16NO2+ AXICCPYRMWRPMS InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2 (Z)-1-Morpholino-3-phenyl-2-propene-1-one C1COCCN1C(=O)C=CC2=CC=CC=C2 1.553 691098;1712085;27964 NORMAN:(NS00052709);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(691098 1712085 27964);DSSTox:(DTXSID701271475);PUBMED:(null) 137506324546 218.118 493 8.217 731126934850735730 731117736721004958 4636 +1 1 0.099 0.099 -591.977 1.000 0.968 55.572 C35H44N2O11 [M + Na]+ C35H44N2NaO11+ WPVMWLQSQWCJEK InChI=1S/C35H44N2O11/c1-44-22-14-33(42)26-20(13-19(22)27(26)46-3)34-23(45-2)11-12-32(15-36(17-38)31(34)35(33,43)29(47-4)28(32)34)16-48-30(41)18-7-5-6-8-21(18)37-24(39)9-10-25(37)40/h5-8,17,19-20,22-23,26-29,31,42-43H,9-16H2,1-4H3 {11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate COC1CCC2(CN(C3C14C2C(C3(C5(CC(C6CC4C5C6OC)OC)O)O)OC)C=O)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O -0.500 42621303;163003487;74822706;10886897 COCONUT:(CNP0277534);TeroMol:(TKC186649);SUPERNATURAL:(SN0416778);PUBCHEM:(42621303 163003487 74822706 10886897) 11534338 691.284 493 8.217 731126935165308540 731117736796502438 4638 +1 3 0.039 0.039 -286.137 0.014 0.010 34.221 C12H15NO5S [M + K]+ C12H15KNO5S+ XWGOGAHEPWTCCH InChI=1S/C12H15NO5S/c1-9-2-3-10(12(14)15)8-11(9)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15) 4-Methyl-3-morpholin-4-ylsulfonylbenzoate CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCOCC2 0.600 767897;3668064 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(767897 3668064);DSSTox:(DTXSID10354283);PUBMED:(null) 137506062402 324.030 493 8.218 731126822753766425 731117736834251178 4639 +1 1 0.066 0.066 -263.657 1.000 1.000 188.515 C14H19NO2 [M + H]+ C14H20NO2+ RNAGZQQIHXIDQH InChI=1S/C14H19NO2/c1-11(16)14(6-8-15(2)9-7-14)12-4-3-5-13(17)10-12/h3-5,10,17H,6-9H2,1-2H3 1-[4-(3-Hydroxyphenyl)-1-methylpiperidin-4-yl]ethanone CC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O 1.856 47168 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(47168);DSSTox:(DTXSID80214224) 137506062338 234.149 493 8.219 731126825056439338 731117736909748658 4641 +1 1 0.110 0.110 -521.830 0.991 0.435 21.006 C32H38N2O8 [M + Na]+ C32H38N2NaO8+ CVBMAZKKCSYWQR InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3 Harmonyl COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.261 53486464;154496466;134689651;92209257;92209258;92209259;92209260;518697;123132536;8550;12310903;11757905 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015221);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0056392);MESH:(8550);PUBCHEM:(53486464 154496466 134689651 92209257 92209258 92209259 92209260 518697 123132536 8550 12310903 11757905);COCONUT:(CNP0200666);NORMAN:(NS00008754);CHEBI:(27478);KEGG:(C06541);DSSTox:(DTXSID00859257 DTXSID8020383);LOTUS:(Q5263885);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CVBMAZKKCSYWQR-UHFFFAOYSA-N) 137828237694 601.253 493 8.220 731126829074582612 731117736947497398 4642 +1 1 0.159 0.159 -418.534 0.926 0.593 58.847 C33H40N2O9 [M + H]+ C33H41N2O9+ QEVHRUUCFGRFIF InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 Apoplon COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.000 17750878;124541348;124576370;58985489;6603982;6604180;5326170;135243231;154497347;23616051;137705835;7568349;124080920;162945063;162945064;162945065;6419447;5701996;16757727;16758125;89901888;3001491;3084266;99722154;129010370;71751998;131708723;11039341;11498122;70023484;70324495;92852040;5052;5770;191498;12313223;12313224;12313228;122173193;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;49827059;18528817;143770515 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014351 HMDB0249385);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5770 5052);SUPERNATURAL:(SN0303503);HSDB:(50-55-5);MESH:(5052 5770);PUBCHEM:(17750878 124541348 124576370 58985489 6603982 6604180 5326170 135243231 154497347 23616051 137705835 7568349 124080920 162945063 162945064 162945065 6419447 5701996 16757727 16758125 89901888 3001491 3084266 99722154 129010370 71751998 131708723 11039341 11498122 70023484 70324495 92852040 5052 5770 191498 12313223 12313224 12313228 122173193 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 49827059 18528817 143770515);GNPS:(CCMSLIB00004680049);COCONUT:(CNP0215502);NORMAN:(NS00000355 NS00087114);METACYC:(CPD-21281);CHEBI:(28487 92652 91839 94619);KEGG:(C06539);DSSTox:(DTXSID30925499 DTXSID50858952 DTXSID7021237 DTXSID70937718 DTXSID80858364);LOTUS:(Q27164362 Q407841);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QEVHRUUCFGRFIF-UHFFFAOYSA-N) 137832438654 609.281 493 8.222 731126825576533057 731117736989440442 4643 +1 1 0.045 0.045 -442.528 1.000 0.993 43.610 C18H23NO6 [M + Na]+ C18H23NNaO6+ PEHJQBISUGKFJH InChI=1S/C18H23NO6/c1-3-11(2)19-18(21)25-14-10-23-15-13(9-22-16(14)15)24-17(20)12-7-5-4-6-8-12/h4-8,11,13-16H,3,9-10H2,1-2H3,(H,19,21) Isosorbide-2-(butylcarbamate)-5-benzoate CCC(C)NC(=O)OC1COC2C1OCC2OC(=O)C3=CC=CC=C3 2.300 44568823 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44568823);PUBMED:(null) 16777282 372.142 493 8.222 731126824293075999 731117737027189182 4644 +1 1 0.011 0.011 -419.756 1.000 1.000 45.251 C19H28N2O5 [M + H]+ C19H29N2O5+ SAXGSDIZIYFNKD InChI=1S/C19H28N2O5/c1-19(2,3)26-18(23)21-11-9-14(10-12-21)13-25-17(22)20-15-7-5-6-8-16(15)24-4/h5-8,14H,9-13H2,1-4H3,(H,20,22) Tert-butyl 4-({[(2-methoxyphenyl)carbamoyl]oxy}methyl)piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(CC1)COC(=O)NC2=CC=CC=C2OC 3.100 24885053 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(24885053);PUBCHEM:(24885053);PUBMED:(null) 83886150 365.207 493 8.223 731126820304292873 731117737069132226 4645 +1 1 0.275 0.275 -473.168 0.992 0.897 36.288 C31H29N3O4 [M + H]+ C31H30N3O4+ GVURQRCLHKGRCG InChI=1S/C31H29N3O4/c1-21(35)32-25-13-15-26(16-14-25)38-20-24-18-23(12-17-29(24)37-2)30-33-28-11-7-6-10-27(28)31(36)34(30)19-22-8-4-3-5-9-22/h3-18,30,33H,19-20H2,1-2H3,(H,32,35) N-[4-[[2-methoxy-5-[4-oxo-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]acetamide CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5)OC 4.900 16759579 CHEBI:(91561);PUBCHEM:(16759579);PUBMED:(null) 98 508.224 493 8.224 731126825526201397 731117737111075270 4646 +1 1 0.084 0.084 -216.087 1.000 1.000 241.707 C15H25NO2 [M + H]+ C15H26NO2+ OAPDZCLJAVKNSW InChI=1S/C15H25NO2/c1-5-7-12(17)14-11(16-8-6-2)9-15(3,4)10-13(14)18/h17H,5-10H2,1-4H3 2-Butyryl-5,5-dimethyl-3-(propylamino)cyclohex-2-en-1-one CCCC(=C1C(=NCCC)CC(CC1=O)(C)C)O 3.500 135423493;135498650;135977762 COCONUT:(CNP0269111);SUPERNATURAL:(SN0255026);PUBCHEM:(135423493 135498650 135977762);PUBMED:(null) 3145794 252.196 493 8.225 731126827531078732 731117737148824010 4647 +1 2 0.035 0.035 -469.406 0.165 0.542 38.133 C16H18F2N2O2 [M + H]+ C16H19F2N2O2+ NZIMZSNSEUDDQE InChI=1S/C16H18F2N2O2/c1-8-5-13-9(6-14(21)20-13)10(8)7-19-16(22)15-11(17)3-2-4-12(15)18/h2-4,8-10,13H,5-7H2,1H3,(H,19,22)(H,20,21) N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-4-yl]methyl]-2,6-difluorobenzamide CC1CC2C(C1CNC(=O)C3=C(C=CC=C3F)F)CC(=O)N2 1.900 145872941 SUPERNATURAL:(SN0259282);PUBCHEM:(145872941) 1048578 309.142 494 8.228 731127808582985998 731117737228515794 4649 +1 1 0.175 0.175 -231.429 1.000 1.000 225.158 C16H23NO2 [M + H]+ C16H24NO2+ LOKIZXMMTFRUNU InChI=1S/C16H23NO2/c1-15(2)14-17-16(19)12-10-8-6-4-3-5-7-9-11-13-18/h5-13,15H,3-4,14H2,1-2H3,(H,17,19) N-(2-methylpropyl)-12-oxododeca-2,4,8,10-tetraenamide CC(C)CNC(=O)C=CC=CCCC=CC=CC=O 3.100 101153415;163030837 COCONUT:(CNP0309377);SUPERNATURAL:(SN0211045);PUBCHEM:(101153415 163030837);LOTUS:(Q104667083 Q104667892) 271581186 262.180 494 8.229 731126830500645982 731117737270458838 4650 +1 1 0.325 0.325 -375.061 1.000 1.000 69.959 C17H21NO5 [M + Na]+ C17H21NNaO5+ NLCIDGNBGRMIGH InChI=1S/C17H21NO5/c1-13(19)22-11-10-16(23-14(2)20)12-18-17(21)9-8-15-6-4-3-5-7-15/h3-9,16H,10-12H2,1-2H3,(H,18,21) 4-(acetyloxy)-1-(3-phenylprop-2-enamido)butan-2-yl acetate CC(=O)OCCC(CNC(=O)C=CC1=CC=CC=C1)OC(=O)C 1.800 163031733;163031734;163186699;24741403 COCONUT:(CNP0310534);SUPERNATURAL:(SN0248509);PUBCHEM:(163031733 163031734 163186699 24741403);LOTUS:(Q105181262) 271581186 342.132 494 8.229 731127810004855077 731117737308207578 4651 +1 1 0.019 0.019 -291.524 0.990 0.853 6.765 C16H19NO5 [M + K]+ C16H19KNO5+ GVTOYTHYWUUIIC InChI=1S/C16H19NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20) 2-[(2S,3S,6S)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester COC(=O)CC1C=CC(C(O1)CO)NC(=O)C2=CC=CC=C2 1.100 53382550;54640625;54640620;54640621;54640622;54640623;54640624;54640626 CHEBI:(120228 120281 120121 120182 120172 120257 120200 120306);PUBCHEM:(53382550 54640625 54640620 54640621 54640622 54640623 54640624 54640626) 34 344.090 494 8.229 731126831607942245 731117737345956318 4652 +1 1 0.934 0.934 -64.077 1.000 0.964 107.294 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.144 494 8.230 731126836473334902 731117737387899362 4653 +1 1 0.148 0.148 -134.806 1.000 1.000 147.100 C17H27N [M + H]+ C17H28N+ JVYTXGYBNLKTIK InChI=1S/C17H27N/c1-14(2)8-7-11-17(5,18-6)16(4)12-9-15(3)10-13-16/h8-9H,7,10-13H2,1-5H3 CC1=CCC(CC1)(C)C(C)(CCC=C(C)C)[N+]#[C-] 0.000 SUPERNATURAL:(SN0176781) 1048576 246.222 494 8.231 731126832862039153 731117737463396842 4655 +1 1 0.040 0.040 -350.462 0.535 0.128 18.058 C20H17ClN4O4 [M + K]+ C20H17ClKN4O4+ SYAJIRKWQQECEF InChI=1S/C20H17ClN4O4/c1-12(26)23-11-13-2-6-15(7-3-13)25-18(27)10-17(19(24-25)20(22)28)29-16-8-4-14(21)5-9-16/h2-10H,11H2,1H3,(H2,22,28)(H,23,26) 1-{4-[(Acetylamino)methyl]phenyl}-4-(4-Chlorophenoxy)-6-Oxo-1,6-Dihydropyridazine-3-Carboxamide CC(=O)NCC1=CC=C(C=C1)N2C(=O)C=C(C(=N2)C(=O)N)OC3=CC=C(C=C3)Cl 1.800 91757937 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(91757937) 16777218 451.056 494 8.231 731126842865454223 731117737501145582 4656 +1 2 0.065 0.065 -344.341 0.189 0.541 45.414 C18H16Cl2N4O4 [M + H]+ C18H17Cl2N4O4+ ZTTBMJFGNVFXSK InChI=1S/C18H16Cl2N4O4/c1-10-7-14(23-28-10)21-15(25)9-27-18(26)16-11(2)22-24(17(16)20)8-12-5-3-4-6-13(12)19/h3-7H,8-9H2,1-2H3,(H,21,23,25) 5-Chloro-1-[(2-chlorophenyl)methyl]-3-methyl-4-pyrazolecarboxylic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester CC1=CC(=NO1)NC(=O)COC(=O)C2=C(N(N=C2C)CC3=CC=CC=C3Cl)Cl 3.800 2571615 CHEBI:(111283);PUBCHEM:(2571615);PUBMED:(null) 98 423.061 494 8.232 731126841535859841 731117737580837366 4658 +1 1 0.058 0.058 -365.034 0.987 0.934 91.095 C18H15N3O6 [M + K]+ C18H15KN3O6+ FSLMTNMHHQYWLW InChI=1S/C18H15N3O6/c1-26-14-8-10(2-4-12(14)13-5-3-11(9-22)27-13)21-17(23)15-16(18(24)25)20-7-6-19-15/h2-8,22H,9H2,1H3,(H,21,23)(H,24,25) 3-({4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl}carbamoyl)pyrazine-2-carboxylic acid COC1=C(C=CC(=C1)NC(=O)C2=NC=CN=C2C(=O)O)C3=CC=C(O3)CO 0.700 56723796 COCONUT:(CNP0398804);SUPERNATURAL:(SN0094356);PUBCHEM:(56723796) 3145730 408.059 494 8.233 731126872825367793 731117737618586106 4659 +1 1 0.771 0.771 -160.374 1.000 1.000 72.674 C16H19NO5 [M + H]+ C16H20NO5+ KEZQPEQTIXBYKJ InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC 2.100 72168694;12314019 COCONUT:(CNP0299131);SUPERNATURAL:(SN0183833);PUBCHEM:(72168694 12314019);LOTUS:(Q105140271) 271581186 306.134 494 8.233 731126873622285564 731117737660529150 4660 +1 1 0.548 0.548 -101.395 1.000 1.000 107.270 C12H10O5 [M + H]+ C12H11O5+ YINZUJVHTBWVFM InChI=1S/C12H10O5/c1-6-3-7-4-8(14-2)10-11(16-5-15-10)9(7)12(13)17-6/h3-4H,5H2,1-2H3 4-methoxy-7-methyl-2H,9H-[1,3]dioxolo[4,5-h]isochromen-9-one CC1=CC2=CC(=C3C(=C2C(=O)O1)OCO3)OC 2.100 10331575 COCONUT:(CNP0191069);SUPERNATURAL:(SN0451401);PUBCHEM:(10331575);DSSTox:(DTXSID601187453);LOTUS:(Q105348931) 137710534658 235.060 494 8.233 731127243136276634 731117737740220934 4662 +1 1 0.085 0.085 -264.313 1.000 0.998 48.677 C29H32N2O8 [M + H]+ C29H33N2O8+ UCJBOIDOAOJMNA InChI=1S/C29H32N2O8/c1-31(2)22-17-13-15-12-16-14(8-11-28(38)9-4-3-5-10-28)6-7-18(32)20(16)23(33)19(15)25(35)29(17,39)26(36)21(24(22)34)27(30)37/h6-7,15,17,22,32-33,36,38-39H,3-5,9-10,12-13H2,1-2H3,(H2,30,37) (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(1-hydroxycyclohexyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)C#CC5(CCCCC5)O 2.300 137475796;137476459;60080249;60122898;54688836;54691931 PUBCHEM:(137475796 137476459 60080249 60122898 54688836 54691931) 2 537.223 494 8.234 731127247452215498 731117737782163978 4663 +1 1 0.062 0.062 -484.367 0.999 0.979 18.197 C30H34N2O6 [M + Na]+ C30H34N2NaO6+ INAINLMJFHZGIO InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33) 4-(2-((4-Butylphenoxy)acetyl)carbohydrazonoyl)-2-ethoxyphenyl 4-ethoxybenzoate CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC 6.800 75088220;92217373;45055303 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(75088220 92217373 45055303) 67108866 541.232 494 8.234 731127252619598070 731117737819912718 4664 +1 1 0.260 0.260 -229.330 1.000 1.000 57.475 C16H19NO5 [M + Na]+ C16H19NNaO5+ KEZQPEQTIXBYKJ InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC 2.100 72168694;12314019 COCONUT:(CNP0299131);SUPERNATURAL:(SN0183833);PUBCHEM:(72168694 12314019);LOTUS:(Q105140271) 271581186 328.116 494 8.235 731126937983880859 731117737861855762 4665 +1 1 0.097 0.097 -151.375 1.000 1.000 215.213 C13H14O3 [M + H]+ C13H15O3+ JGIIGTJEQMRDLG InChI=1S/C13H14O3/c1-13(2)6-5-10-7-9(11(15)8-14)3-4-12(10)16-13/h3-7,14H,8H2,1-2H3 1-(2,2-dimethyl-2H-chromen-6-yl)-2-hydroxyethan-1-one CC1(C=CC2=C(O1)C=CC(=C2)C(=O)CO)C 1.900 86091752 COCONUT:(CNP0265483);SUPERNATURAL:(SN0164700);PUBCHEM:(86091752);LOTUS:(Q105127406) 271581186 219.102 494 8.235 731126867922226395 731117737899604502 4666 +1 1 0.240 0.240 -332.330 1.000 1.000 70.853 C17H21NO5 [M + H]+ C17H22NO5+ NLCIDGNBGRMIGH InChI=1S/C17H21NO5/c1-13(19)22-11-10-16(23-14(2)20)12-18-17(21)9-8-15-6-4-3-5-7-15/h3-9,16H,10-12H2,1-2H3,(H,18,21) 4-(acetyloxy)-1-(3-phenylprop-2-enamido)butan-2-yl acetate CC(=O)OCCC(CNC(=O)C=CC1=CC=CC=C1)OC(=O)C 1.800 163031733;163031734;163186699;24741403 COCONUT:(CNP0310534);SUPERNATURAL:(SN0248509);PUBCHEM:(163031733 163031734 163186699 24741403);LOTUS:(Q105181262) 271581186 320.150 494 8.235 731126868786253030 731117737941547546 4667 +1 1 0.025 0.025 -282.883 1.000 0.999 86.182 C26H21NO7 [M + H]+ C26H22NO7+ RPFJNSWZUPRYBL InChI=1S/C26H21NO7/c1-30-18-5-2-16(3-6-18)21-14-34-23-13-19(7-8-20(23)26(21)29)33-15-25(28)27-17-4-9-22-24(12-17)32-11-10-31-22/h2-9,12-14H,10-11,15H2,1H3,(H,27,28) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OCC(=O)NC4=CC5=C(C=C4)OCCO5 3.700 16420376 COCONUT:(CNP0197780);SUPERNATURAL:(SN0331520);PUBCHEM:(16420376) 3145730 460.140 494 8.237 731126904169401706 731117737983490590 4668 +1 1 0.343 0.343 -431.554 1.000 1.000 69.047 C30H34N2O6 [M + H]+ C30H35N2O6+ INAINLMJFHZGIO InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33) 4-(2-((4-Butylphenoxy)acetyl)carbohydrazonoyl)-2-ethoxyphenyl 4-ethoxybenzoate CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC 6.800 75088220;92217373;45055303 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(75088220 92217373 45055303) 67108866 519.250 494 8.237 731126880878431506 731117738021239330 4669 +1 1 0.324 0.324 -83.049 1.000 1.000 62.419 C14H15NO2 [M + H]+ C14H16NO2+ RDZBBIIEQQFVNI InChI=1S/C14H15NO2/c1-3-5-14(16)15-11-4-6-12-7-9-13(17-2)10-8-12/h3,5,7-10H,11H2,1-2H3,(H,15,16) (E)-N-(3-(4-methoxyphenyl)prop-2-yn-1-yl)but-2-enamide CC=CC(=O)NCC#CC1=CC=C(C=C1)OC 2.200 90548906 PUBCHEM:(90548906) 2 230.118 494 8.239 731126904496557429 731117738063182374 4670 +1 1 0.033 0.033 -413.532 1.000 0.996 93.466 C29H30N2O8 [M + H]+ C29H31N2O8+ HLRMXHZNVYJYMM InChI=1S/C29H30N2O8/c1-15-17(3)38-23-14-24-22(13-21(15)23)16(2)20(29(37)39-24)10-11-25(33)31-27(18-6-8-19(32)9-7-18)28(36)30-12-4-5-26(34)35/h6-9,13-14,27,32H,4-5,10-12H2,1-3H3,(H,30,36)(H,31,33)(H,34,35) 4-[2-(4-hydroxyphenyl)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]butanoic acid CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NC(C4=CC=C(C=C4)O)C(=O)NCCCC(=O)O)C)C 3.100 16405850;73256174 COCONUT:(CNP0158875);SUPERNATURAL:(SN0129062);PUBCHEM:(16405850 73256174) 3145730 535.208 494 8.239 731127061992673912 731117738100931114 4671 +1 1 0.062 0.062 -269.350 1.000 0.999 56.318 C14H17NO4 [M + Na]+ C14H17NNaO4+ VDPCCMFCJXGJPS InChI=1S/C14H17NO4/c1-10(8-17-2)15-14(16)6-4-11-3-5-12-13(7-11)19-9-18-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) 3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide CC(COC)NC(=O)C=CC1=CC2=C(C=C1)OCO2 1.863 7111685;7111686;5731300;2905553 SUPERNATURAL:(SN0387476);PUBCHEM:(7111685 7111686 5731300 2905553) 1048578 286.106 494 8.240 731126883613117725 731117738180622898 4673 +1 1 0.089 0.089 -216.652 1.000 1.000 92.622 C14H17NO4 [M + H]+ C14H18NO4+ VDPCCMFCJXGJPS InChI=1S/C14H17NO4/c1-10(8-17-2)15-14(16)6-4-11-3-5-12-13(7-11)19-9-18-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) 3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide CC(COC)NC(=O)C=CC1=CC2=C(C=C1)OCO2 1.863 7111685;7111686;5731300;2905553 SUPERNATURAL:(SN0387476);PUBCHEM:(7111685 7111686 5731300 2905553) 1048578 264.123 494 8.240 731126904999873914 731117738142874158 4672 +1 1 0.441 0.734 -113.650 1.000 1.000 61.421 C16H11NO3 [M + H]+ C16H12NO3+ KBGNBPGXVKPRQI InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19) Piperolactam A COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O 3.000 3081016 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033060);BloodExposome:(3081016);SUPERNATURAL:(SN0180885);MESH:(3081016);FooDB:(FDB011053);PUBCHEM:(3081016);GNPS:(CCMSLIB00000851803);COCONUT:(CNP0194478);CHEBI:(174488);DSSTox:(DTXSID90150083);LOTUS:(Q72443757);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KBGNBPGXVKPRQI-UHFFFAOYSA-N) 138301935742 266.082 494 8.241 731126884749774120 731117738218371638 4674 +1 1 0.420 0.420 -96.456 1.000 1.000 263.798 C12H12O4 [M + H]+ C12H13O4+ MXDVZUFGJLQGNX InChI=1S/C12H12O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h6-8H,1-3H3 3-(3,4,5-Trimethoxyphenyl)prop-2-ynal COC1=CC(=CC(=C1OC)OC)C#CC=O 1.927 22609476 PUBCHEM:(22609476);DSSTox:(DTXSID60626902) 137438953474 221.081 494 8.241 731126888600145203 731117738264508986 4675 +1 1 0.225 0.391 -232.654 1.000 1.000 96.651 C20H23NO5 [M + H]+ C20H24NO5+ HEFZDMMFSQMRCH InChI=1S/C20H23NO5/c1-24-17-7-4-14(12-16(17)22)6-9-20(23)21-11-10-15-5-8-18(25-2)19(13-15)26-3/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23) (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC(=C(C=C2)OC)OC)O 3.271 131839052 CHEBI:(193506);PUBCHEM:(131839052) 34 358.165 495 8.243 731126892668620094 731117738302257726 4676 +1 1 0.942 0.942 -65.890 1.000 1.000 94.728 C16H21NO3 [M + H]+ C16H22NO3+ RDNRIBOBEOTFJG InChI=1S/C16H21NO3/c1-19-14-8-6-13(12-15(14)20-2)7-9-16(18)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3 3-(3,4-dimethoxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2)OC 2.600 5172570;2327270 COCONUT:(CNP0189501);SUPERNATURAL:(SN0322426);PUBCHEM:(5172570 2327270);PUBMED:(null) 3145794 276.160 495 8.244 731126908120436096 731117738344200770 4677 +1 1 0.397 0.397 -107.457 1.000 1.000 260.781 C22H26O7 [M + H]+ C22H27O7+ VDZKDMJORWVROZ InChI=1S/C22H26O7/c1-11-12(2)20(14-8-17(25-4)22-18(9-14)27-10-28-22)29-19(11)13-6-15(23)21(26-5)16(7-13)24-3/h6-9,11-12,19-20,23H,10H2,1-5H3 Beilschminol A CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)O)C3=CC4=C(C(=C3)OC)OCO4)C 3.900 76166567;54671632 COCONUT:(CNP0132234);CHEBI:(69319);SUPERNATURAL:(SN0387770);PUBCHEM:(76166567 54671632);LOTUS:(Q27137661);PUBMED:(null) 271581282 403.176 495 8.245 731126917159161304 731117738386143814 4678 +1 1 0.014 0.014 -164.478 0.998 0.950 21.271 C14H15NO2 [M + Na]+ C14H15NNaO2+ FBLANPWAVFBRNS InChI=1S/C14H15NO2/c15-10-11-16-12-6-8-14(9-7-12)17-13-4-2-1-3-5-13/h1-9H,10-11,15H2 2-(4-Phenoxyphenoxy)ethanamine C1=CC=C(C=C1)OC2=CC=C(C=C2)OCCN 2.358 11031651 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00067366);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(11031651);DSSTox:(DTXSID40452640);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137556656194 252.100 495 8.245 731126918144822766 731117738423892554 4679 +1 2 0.069 0.069 -288.604 0.104 0.023 91.790 C26H37NO10 [M + H]+ C26H38NO10+ WYLWETWVEGLTKW InChI=1S/C26H37NO10/c1-14-11-21(9-8-10-27)22(12-15(14)2)24(35-18(5)30)26(37-20(7)32)25(36-19(6)31)23(34-17(4)29)13-33-16(3)28/h21-26H,8-9,11-13H2,1-7H3 3-[3,4-Dimethyl-6beta-[(1R,2R,3R,4R)-1,2,3,4,5-pentaacetoxypentyl]-3-cyclohexene-1beta-yl]propanenitrile CC1=C(CC(C(C1)CCC#N)C(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C 1.500 102572328 PUBCHEM:(102572328) 2 524.250 495 8.246 731126927078690361 731117738461641294 4680 +1 2 0.628 0.628 -134.622 0.407 0.500 123.493 C24H30O10 [M + H3N + H]+ C24H34NO10+ HQYOEGGJWFCYME InChI=1S/C24H30O10/c1-12(25)33-11-16-15(21(26)13-6-17(29-2)22(27)18(7-13)30-3)10-34-24(16)14-8-19(31-4)23(28)20(9-14)32-5/h6-9,15-16,21,24,26-28H,10-11H2,1-5H3 2beta-(3,5-Dimethoxy-4-hydroxyphenyl)-3alpha-(acetoxymethyl)-4alpha-[(R)-3,5-dimethoxy-4,alpha-dihydroxybenzyl]tetrahydrofuran CC(=O)OCC1C(COC1C2=CC(=C(C(=C2)OC)O)OC)C(C3=CC(=C(C(=C3)OC)O)OC)O 1.800 25137252;25137409 PUBCHEM:(25137252 25137409) 2 496.219 495 8.247 731126929263922756 731117738499390034 4681 +1 1 0.031 0.031 -351.474 1.000 1.000 65.371 C14H17NO4S [M + H]+ C14H18NO4S+ RBOVDKHZWMXSQO InChI=1S/C14H17NO4S/c1-18-12-7-10(20-2)5-6-11(12)14(17)19-8-13(16)15-9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H,15,16) 2-Methoxy-4-(methylthio)benzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester COC1=C(C=CC(=C1)SC)C(=O)OCC(=O)NC2CC2 2.200 2365164 CHEBI:(112263);PUBCHEM:(2365164);PUBMED:(null) 98 296.096 495 8.247 731127063569732238 731117738537138774 4682 +1 1 0.006 0.006 -249.678 1.000 0.998 63.517 C12H11F2N5O2 [M + Na]+ C12H11F2N5NaO2+ COILWEARFPBEHL InChI=1S/C12H11F2N5O2/c13-12(14)21-8-2-1-7(17-4-8)3-18-10-6-16-5-9(19-10)11(15)20/h1-2,4-6,12H,3H2,(H2,15,20)(H,18,19) 6-[[5-(Difluoromethoxy)pyridin-2-yl]methylamino]pyrazine-2-carboxamide C1=CC(=NC=C1OC(F)F)CNC2=NC(=CN=C2)C(=O)N 0.700 133528683 PUBCHEM:(133528683) 2 318.078 495 8.247 731127067306857124 731117738579081818 4683 +1 1 0.284 0.284 -159.894 0.652 0.642 22.768 C24H30O10 [M + Na]+ C24H30NaO10+ HPLJIQDMKWVZPZ InChI=1S/C24H30O10/c1-27-15-7-11(17(25)23(31-5)21(15)29-3)19-13-9-34-20(14(13)10-33-19)12-8-16(28-2)22(30-4)24(32-6)18(12)26/h7-8,13-14,19-20,25-26H,9-10H2,1-6H3 2,2'-(Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(4,5,6-trimethoxyphenol) COC1=C(C(=C(C(=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4O)OC)OC)OC)O)OC)OC 2.200 122393311 PUBCHEM:(122393311) 2 501.174 495 8.248 731126911396187560 731117738616830558 4684 +1 1 0.437 0.437 -162.629 1.000 1.000 87.039 C16H21NO2 [M + H]+ C16H22NO2+ XRKOWMJQZZAFLZ InChI=1S/C16H21NO2/c18-16(17-9-5-2-6-10-17)15-11-13(15)12-19-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2 Piperidine, 1-((2-(phenoxymethyl)cyclopropyl)carbonyl)-, trans- C1CCN(CC1)C(=O)C2CC2COC3=CC=CC=C3 2.600 3025431;13705301 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3025431 13705301);DSSTox:(DTXSID50145410) 137506062338 260.165 495 8.249 731126912339905971 731117738658773602 4685 +1 1 0.131 0.131 -299.012 1.000 1.000 45.740 C29H31NO5 [M + H]+ C29H32NO5+ JBTXBDAVVNPGSK InChI=1S/C29H31NO5/c1-4-28(31)35-25-11-10-20-14-24-22-16-27(34-18-19-8-6-5-7-9-19)26(32-2)15-21(22)12-13-30(24)17-23(20)29(25)33-3/h5-11,15-16,24H,4,12-14,17-18H2,1-3H3 (3,9-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) propanoate CCC(=O)OC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OCC5=CC=CC=C5)C=C1)OC 5.000 56932601 PUBCHEM:(56932601) 2 474.228 495 8.250 731126917729586659 731117738696522342 4686 +1 1 0.031 0.031 -320.134 1.000 0.925 47.557 C30H32N2O8 [M + H]+ C30H33N2O8+ BFROQEJTKHZYAG InChI=1S/C30H32N2O8/c1-4-40-13-14-6-5-7-15(10-14)17-8-9-20(33)22-18(17)11-16-12-19-24(32(2)3)26(35)23(29(31)38)28(37)30(19,39)27(36)21(16)25(22)34/h5-10,16,19,21,23-24,33,39H,4,11-13H2,1-3H3,(H2,31,38) (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethoxymethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide CCOCC1=CC(=CC=C1)C2=C3CC4CC5C(C(=O)C(C(=O)C5(C(=O)C4C(=O)C3=C(C=C2)O)O)C(=O)N)N(C)C 2.900 91594750 PUBCHEM:(91594750) 2 549.224 495 8.250 731126942979296958 731117738738465386 4687 +1 1 0.298 0.298 -272.728 1.000 1.000 152.558 C21H27NO5 [M + H]+ C21H28NO5+ WYTSUCBEUAQJPI InChI=1S/C21H27NO5/c23-20(22-7-5-21(6-8-22)26-11-12-27-21)14-17(15-1-2-15)16-3-4-18-19(13-16)25-10-9-24-18/h3-4,13,15,17H,1-2,5-12,14H2 3-Cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one C1CC1C(CC(=O)N2CCC3(CC2)OCCO3)C4=CC5=C(C=C4)OCCO5 2.200 110297517 PUBCHEM:(110297517) 2 374.197 495 8.252 731126958296895293 731117738780408430 4688 +1 1 0.022 0.022 -549.566 1.000 0.673 38.665 C33H43NO7 [M + H]+ C33H44NO7+ RYCRVRSGYQZCDH InChI=1S/C33H43NO7/c1-20(21-7-5-4-6-8-21)34-28(38)11-12-29(39)41-19-27(37)33(40)16-14-25-24-10-9-22-17-23(35)13-15-31(22,2)30(24)26(36)18-32(25,33)3/h4-8,17,20,24-26,30,36,40H,9-16,18-19H2,1-3H3,(H,34,38) 2-{1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-oxoethyl 3-[(1-phenylethyl)carbamoyl]propanoate CC(C1=CC=CC=C1)NC(=O)CCC(=O)OCC(=O)C2(CCC3C2(CC(C4C3CCC5=CC(=O)CCC45C)O)C)O 4.041 95372257;95372258;124901426;124901428;124901431;124901432;16403085;162935251;162935252;99570680;99570681;44663677;3587828 COCONUT:(CNP0205311);SUPERNATURAL:(SN0338426);PUBCHEM:(95372257 95372258 124901426 124901428 124901431 124901432 16403085 162935251 162935252 99570680 99570681 44663677 3587828) 3145730 566.312 495 8.256 731126953922236186 731117738818157170 4689 +1 1 0.994 0.997 -32.856 1.000 1.000 131.931 C15H17NO3 [M + H]+ C15H18NO3+ BLPUOQGPBJPXRL InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2 Ilepcimide C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.826 21580212;641115;54930 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0127219);HMDB:(HMDB0248485);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(54930 641115);CHEBI:(177671);SUPERNATURAL:(SN0028911);MESH:(54930 641115);PUBCHEM:(21580212 641115 54930);DSSTox:(DTXSID60865096);LOTUS:(Q104938087 Q23823893 Q5997605);PUBMED:(null) 137798615150 260.128 496 8.258 731126934091566695 731117738864294518 4690 +1 1 0.057 0.057 -526.967 0.998 0.919 50.687 C29H34N2O5 [M + H]+ C29H35N2O5+ DIAXBNQNCVRDFJ InChI=1S/C29H34N2O5/c1-33-25-13-6-5-9-20(25)11-8-15-31-16-14-23-21(19-31)10-7-12-24(23)30-29(32)22-17-26(34-2)28(36-4)27(18-22)35-3/h5-7,9-10,12-13,17-18H,8,11,14-16,19H2,1-4H3,(H,30,32) Benzamide, N-(1,2,3,4-tetrahydro-2-(3-(2-methoxyphenyl)propyl)-5-isoquinolinyl)-3,4,5-trimethoxy- COC1=CC=CC=C1CCCN2CCC3=C(C2)C=CC=C3NC(=O)C4=CC(=C(C(=C4)OC)OC)OC 4.800 3038739 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3038739);DSSTox:(DTXSID30194688) 137506062338 491.255 496 8.260 731126963262951283 731117738902043258 4691 +1 1 0.060 0.060 -246.839 0.673 0.751 9.433 C19H21N5 [M + Na]+ C19H21N5Na+ DJFHXCQDOPXQJX InChI=1S/C19H21N5/c1-13-14-8-9-23(11-10-22(2)3)19(14)24-17-7-5-4-6-16(17)21-18(24)15(13)12-20/h4-7H,8-11H2,1-3H3 2-(8-Cyano-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaen-3-yl)ethyl-dimethylazanium CC1=C(C2=NC3=CC=CC=C3N2C4=C1CCN4CCN(C)C)C#N 3.800 7120139;3159270 PUBCHEMANNOTATIONBIO;PUBCHEM:(7120139 3159270);PUBMED 16777282 342.168 496 8.260 731126935215640200 731117738939791998 4692 +1 1 0.352 0.352 -297.650 1.000 1.000 88.150 C18H25NO4 [M - H2O + H]+ C18H24NO3+ GEEPNTZOILYESY InChI=1S/C18H25NO4/c1-21-15-6-5-14(13-16(15)22-2)18(7-11-23-12-8-18)17(20)19-9-3-4-10-19/h5-6,13H,3-4,7-12H2,1-2H3 1-[4-(3,4-dimethoxyphenyl)oxane-4-carbonyl]pyrrolidine COC1=C(C=C(C=C1)C2(CCOCC2)C(=O)N3CCCC3)OC 1.900 802312 COCONUT:(CNP0394184);SUPERNATURAL:(SN0103332);PUBCHEM:(802312);PUBMED:(null) 3145794 302.176 496 8.261 731126944841567945 731117738981735042 4693 +1 1 0.079 0.079 -448.523 1.000 0.995 29.490 C31H36N2O9 [M + Na]+ C31H36N2NaO9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 603.232 496 8.262 731126995806556337 731117739019483782 4694 +1 1 0.051 0.051 -261.267 1.000 0.682 52.320 C24H34O9 [M + H]+ C24H35O9+ XRMBQHTWUBGQDN InChI=1S/C24H34O9/c1-7-19(25)30-15-23(11-5,16-31-20(26)8-2)13-29-14-24(12-6,17-32-21(27)9-3)18-33-22(28)10-4/h7-10H,1-4,11-18H2,5-6H3 Ditrimethylolpropane tetraacrylate CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C 4.000 175585 NORMAN:(NS00007643);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(175585);DSSTox:(DTXSID7072969) 137506324482 467.228 496 8.263 731126968782655404 731117739094981262 4696 +1 1 0.471 0.471 -262.379 1.000 1.000 103.188 C18H25NO4 [M + H]+ C18H26NO4+ GEEPNTZOILYESY InChI=1S/C18H25NO4/c1-21-15-6-5-14(13-16(15)22-2)18(7-11-23-12-8-18)17(20)19-9-3-4-10-19/h5-6,13H,3-4,7-12H2,1-2H3 1-[4-(3,4-dimethoxyphenyl)oxane-4-carbonyl]pyrrolidine COC1=C(C=C(C=C1)C2(CCOCC2)C(=O)N3CCCC3)OC 1.900 802312 COCONUT:(CNP0394184);SUPERNATURAL:(SN0103332);PUBCHEM:(802312);PUBMED:(null) 3145794 320.186 496 8.263 731126997069041864 731117739057232522 4695 +1 1 0.063 0.063 -238.946 1.000 0.464 72.091 C24H34O9 [M + H3N + H]+ C24H38NO9+ CONDLJOHZRIEDQ InChI=1S/C24H34O9/c1-13(25)23(15-9-19(29-5)21(31-7)11-17(15)27-3)33-24(14(2)26)16-10-20(30-6)22(32-8)12-18(16)28-4/h9-14,23-26H,1-8H3 meso-asaronan A CC(C(C1=CC(=C(C=C1OC)OC)OC)OC(C2=CC(=C(C=C2OC)OC)OC)C(C)O)O 2.500 139203186 PUBCHEM:(139203186) 2 484.255 496 8.263 731126951711837942 731117739132730002 4697 +1 1 0.138 0.138 -496.436 1.000 1.000 54.990 C31H36N2O9 [M + H]+ C31H37N2O9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 581.250 496 8.264 731126970162581473 731117739170478742 4698 +1 1 0.122 0.122 -276.362 0.999 0.500 113.268 C13H21NO3 [M - H2O + H]+ C13H20NO2+ BSATYPPYQRYOBE InChI=1S/C13H21NO3/c1-3-4-5-6-7-8-9-12(10-13(16)17)14-11(2)15/h5-8,12H,3-4,9-10H2,1-2H3,(H,14,15)(H,16,17) 3-acetamidoundeca-5,7-dienoic acid CCCC=CC=CCC(CC(=O)O)NC(=O)C 2.100 38356662;38356668;75110831;45359261 COCONUT:(CNP0348328);SUPERNATURAL:(SN0033897);PUBCHEM:(38356662 38356668 75110831 45359261) 3145730 222.149 496 8.267 731126939330252455 731117739216616090 4699 +1 1 0.184 0.184 -309.375 0.593 0.272 29.196 C16H21NO3 [M + Na]+ C16H21NNaO3+ BNZAMEQYBNDOMC InChI=1S/C16H21NO3/c1-16(2,20)12-17-15(19)11-7-6-10-14(18)13-8-4-3-5-9-13/h3-11,14,18,20H,12H2,1-2H3,(H,17,19) (E,E)-6-Hydroxy-N-(2-hydroxy-2-methylpropyl)-6-phenyl-2,4-hexadienamide CC(C)(CNC(=O)C=CC=CC(C1=CC=CC=C1)O)O 1.400 6449392 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6449392) 67108866 298.142 496 8.267 731126954232614694 731117739271142046 4700 +1 1 0.071 0.071 -105.006 1.000 1.000 85.093 C11H8O4 [M + H]+ C11H9O4+ XAOGHIKJQRXPHX InChI=1S/C11H8O4/c1-6-2-11(12)15-8-4-10-9(3-7(6)8)13-5-14-10/h2-4H,5H2,1H3 8-methyl-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one CC1=CC(=O)OC2=CC3=C(C=C12)OCO3 1.600 609315 COCONUT:(CNP0187920);SUPERNATURAL:(SN0424972);PUBCHEM:(609315);DSSTox:(DTXSID50346066);LOTUS:(Q72487574);PUBMED:(null) 137710534722 205.050 496 8.269 731126936381656720 731117739313085090 4701 +1 1 0.475 0.475 -100.013 1.000 1.000 99.339 C15H21NO3 [M + H]+ C15H22NO3+ WOKRTAGFLHSDPM InChI=1S/C15H21NO3/c1-11(2)10-16-15(17)8-6-12-5-7-13(18-3)14(9-12)19-4/h5-9,11H,10H2,1-4H3,(H,16,17) (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide CC(C)CNC(=O)C=CC1=CC(=C(C=C1)OC)OC 2.770 5239374;2329661;2329662 PUBCHEM:(5239374 2329661 2329662);PUBMED:(null) 66 264.160 496 8.270 731126942543089331 731117739350833830 4702 +1 1 0.098 0.098 -458.234 0.632 0.508 59.793 C27H37N5O5 [M + H]+ C27H38N5O5+ BRIFXLOFHLLUBS InChI=1S/C27H37N5O5/c1-15(2)11-21(25(35)29-19(14-33)12-18-9-10-28-24(18)34)31-27(37)23(16(3)4)32-26(36)22-13-17-7-5-6-8-20(17)30-22/h5-8,13-16,18-19,21,23,30H,9-12H2,1-4H3,(H,28,34)(H,29,35)(H,31,37)(H,32,36) N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C(C(C)C)NC(=O)C2=CC3=CC=CC=C3N2 2.800 146672918 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(146672918) 16777218 512.286 496 8.270 731126946737393364 731117739392776874 4703 +1 1 0.388 0.388 -119.278 1.000 0.333 49.261 C13H17NO [M + H]+ C13H18NO+ HYZCSOUPBBLOCP InChI=1S/C13H17NO/c1-11(12-7-3-2-4-8-12)13(15)14-9-5-6-10-14/h2-4,7-8,11H,5-6,9-10H2,1H3 (2S)-2-phenyl-1-pyrrolidin-1-ylpropan-1-one CC(C1=CC=CC=C1)C(=O)N2CCCC2 2.400 126599485;121357549;11117109;13180913 PUBCHEM:(126599485 121357549 11117109 13180913);DSSTox:(DTXSID20525149) 137438953474 204.139 496 8.272 731126946993245920 731117739430525614 4704 +1 1 0.157 0.157 -113.438 1.000 1.000 184.581 C11H12O4 [M + H]+ C11H13O4+ UPGQXOHLGDXBJJ InChI=1S/C11H12O4/c1-7-8(10(12)14-2)5-4-6-9(7)11(13)15-3/h4-6H,1-3H3 1,3-dimethyl 2-methylbenzene-1,3-dicarboxylate CC1=C(C=CC=C1C(=O)OC)C(=O)OC 2.000 2753491 COCONUT:(CNP0022864);PUBCHEM:(2753491);DSSTox:(DTXSID40373003) 137441050626 209.081 496 8.273 731126974742761463 731117739472468658 4705 +1 3 0.334 0.334 -167.481 0.196 0.204 32.381 C26H34N6O3 [M + K]+ C26H34KN6O3+ QDZVHVKJTUMCON InChI=1S/C26H34N6O3/c1-26(2,3)35-25(34)30-17-11-20(12-18-30)31-14-6-7-21(31)24(33)29-15-9-19(10-16-29)23-28-27-22-8-4-5-13-32(22)23/h4-8,13-14,19-20H,9-12,15-18H2,1-3H3 Tert-butyl 4-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(CC1)N2C=CC=C2C(=O)N3CCC(CC3)C4=NN=C5N4C=CC=C5 3.300 56396894 PUBCHEM:(56396894) 2 517.234 496 8.273 731126951908970245 731117739522800310 4706 +1 1 0.800 0.800 -164.427 1.000 1.000 62.548 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 497 8.275 731126964357664650 731117739564743354 4707 +1 1 0.372 0.372 -392.123 0.427 0.054 27.276 C30H36N2O8 [M + Na]+ C30H36N2NaO8+ QHZVCUYLHZZXQD InChI=1S/C30H36N2O8/c1-9-37-27(33)23-17(5)31(18(6)24(23)28(34)38-10-2)21-13-15-22(16-14-21)32-19(7)25(29(35)39-11-3)26(20(32)8)30(36)40-12-4/h13-16H,9-12H2,1-8H3 Tetraethyl 1,1'-(1,4-phenylene)bis(2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate) CCOC(=O)C1=C(N(C(=C1C(=O)OCC)C)C2=CC=C(C=C2)N3C(=C(C(=C3C)C(=O)OCC)C(=O)OCC)C)C 5.200 3494754 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3494754);DSSTox:(DTXSID70393017) 137506062338 575.238 497 8.279 731126961295822679 731117739682183874 4710 +1 1 0.100 0.100 -301.169 1.000 0.988 142.416 C17H19NO2 [M + H]+ C17H20NO2+ KILLQYKNNVPEJL InChI=1S/C17H19NO2/c1-2-3-12-18-17(19)20-16-11-7-10-15(13-16)14-8-5-4-6-9-14/h4-11,13H,2-3,12H2,1H3,(H,18,19) n-Butylcarbamic Acid Biphenyl-3-yl Ester CCCCNC(=O)OC1=CC=CC(=C1)C2=CC=CC=C2 4.400 24881670 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(24881670);PUBMED:(null) 16777282 270.149 497 8.279 731126967939600289 731117739719932614 4711 +1 1 0.126 0.126 -243.271 1.000 0.920 50.190 C18H21NO4 [M + H]+ C18H22NO4+ DNEMTKWJGFHGBY InChI=1S/C18H21NO4/c1-21-16-9-8-14(12-17(16)22-2)10-11-19-18(20)13-23-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,19,20) N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxyacetamide COC1=C(C=C(C=C1)CCNC(=O)COC2=CC=CC=C2)OC 3.134 723454 SUPERNATURAL:(SN0070219);PUBCHEM:(723454) 1048578 316.155 497 8.280 731126950193499882 731117739757681354 4712 +1 1 0.244 0.244 -127.250 1.000 1.000 158.015 C12H15NO3 [M + H]+ C12H16NO3+ MAKLZKPKHDNIKW InChI=1S/C12H15NO3/c1-9(14)13-7-6-10-8-11(15-2)4-5-12(10)16-3/h4-8H,1-3H3,(H,13,14) N-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]acetamide CC(=O)NC=CC1=C(C=CC(=C1)OC)OC 1.500 71540277 PUBCHEM:(71540277);PUBMED:(null) 66 222.113 497 8.280 731126953800601359 731117739837373138 4714 +1 1 0.109 0.109 -231.735 0.987 0.989 44.115 C14H10FNO5 [M + H]+ C14H11FNO5+ JGGHMGTXTAKFQV InChI=1S/C14H10FNO5/c15-10-3-9(4-11(5-10)21-7-13(17)18)12-2-1-8(6-16-12)14(19)20/h1-6H,7H2,(H,17,18)(H,19,20) 6-[3-(Carboxymethoxy)-5-Fluorophenyl]pyridine-3-Carboxylic Acid C1=CC(=NC=C1C(=O)O)C2=CC(=CC(=C2)F)OCC(=O)O 1.700 70680603 PUBCHEMANNOTATIONBIO;PUBCHEM:(70680603);PUBMED 16777282 292.061 497 8.281 731126959186087752 731117739875121878 4715 +1 1 0.020 0.020 -227.254 1.000 1.000 18.193 C15H17NO4 [M + Na]+ C15H17NNaO4+ OCBLUPJLUUEJLO InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3 2-[(R)-alpha-Cyanobenzyl]malonic acid diethyl ester CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC 2.300 658508;1811953;1811954 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(658508 1811953 1811954);DSSTox:(DTXSID20349726);PUBMED:(null) 137506062402 298.106 497 8.282 731126964793872278 731117739950619358 4717 +1 1 0.169 0.169 -273.050 0.773 0.113 19.059 C19H21NO5 [M + Na]+ C19H21NNaO5+ GUQCZRMFNHCKDG InChI=1S/C19H21NO5/c1-23-16-9-5-3-7-14(16)11-12-20-18(21)13-25-17-10-6-4-8-15(17)19(22)24-2/h3-10H,11-13H2,1-2H3,(H,20,21) methyl 2-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methoxy)benzoate COC1=CC=CC=C1CCNC(=O)COC2=CC=CC=C2C(=O)OC 3.000 8225262 COCONUT:(CNP0345511);SUPERNATURAL:(SN0115759);PUBCHEM:(8225262) 3145730 366.132 497 8.284 731126958242369331 731117739988368098 4718 +1 1 0.167 0.167 -392.928 1.000 1.000 54.239 C21H28N2O5 [M + H]+ C21H29N2O5+ FEZBIKUBAYAZIU InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24) N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzene-1-carboximidic acid CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC 2.642 92044365;25273237;5577 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014800);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5577 68385);SUPERNATURAL:(SN0083924);HSDB:(138-56-7);MESH:(5577);PUBCHEM:(92044365 25273237 5577);GNPS:(CCMSLIB00000086005);COCONUT:(CNP0122584);NORMAN:(NS00010374 NS00080136);CHEBI:(27796);KEGG:(C07178);DSSTox:(DTXSID7047774 DTXSID8023711);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137564001134 389.208 497 8.284 731126962524753767 731117740026116838 4719 +1 1 0.240 0.240 -195.986 1.000 0.994 82.692 C20H19NO5 [M + H]+ C20H20NO5+ XWWYGDWDBVTROO InChI=1S/C20H19NO5/c1-3-24-15-6-4-14(5-7-15)21-19(22)12-25-16-8-9-17-13(2)10-20(23)26-18(17)11-16/h4-11H,3,12H2,1-2H3,(H,21,22) N-(4-ethoxyphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide CCOC1=CC=C(C=C1)NC(=O)COC2=CC3=C(C=C2)C(=CC(=O)O3)C 3.772 1149738 COCONUT:(CNP0409501);SUPERNATURAL:(SN0442252);PUBCHEM:(1149738) 3145730 354.134 497 8.284 731126969411801039 731117740063865578 4720 +1 1 0.040 0.040 -510.034 0.998 0.722 84.348 C29H41N5O8 [M + K]+ C29H41KN5O8+ KXSUQUPEZXJOQT InChI=1S/C29H41N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h8,10,12,14,21,24,31,36-40,42H,9,11H2,1-7H3,(H2,30,41)(H,32,35) (4S,4aS,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,3,10,11,12,12a-hexahydroxy-4,4a,5,5a-tetrahydro-3H-tetracene-2-carboxamide CC(C)(C)NCC(=O)NC1=C(C2=C(C3=C(C4(C(CC3C=C2C(=C1)N(C)C)C(C(C(=C4O)C(=O)N)O)N(C)C)O)O)O)O -1.400 70680729 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(70680729) 16777218 626.259 497 8.284 731127112756335557 731117740105808622 4721 +1 1 0.021 0.021 -305.709 1.000 1.000 188.892 C10H16FNO2 [M + Na]+ C10H16FNNaO2+ PWVZWVLITJOCRD InChI=1S/C10H16FNO2/c1-10(2,3)14-9(13)12-4-6-7(5-12)8(6)11/h6-8H,4-5H2,1-3H3 tert-Butyl 6-fluoro-3-azabicyclo[3.1.0]hexane-3-carboxylate CC(C)(C)OC(=O)N1CC2C(C1)C2F 1.600 155895046;135396402 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(155895046 135396402) 67108866 224.105 497 8.285 731127114245313507 731117740143557362 4722 +1 1 0.030 0.030 -337.782 1.000 1.000 65.315 C15H19NO4 [M + H]+ C15H20NO4+ TZXHQWBYPAYWEV InChI=1S/C15H19NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9,13,17H,5-8,10-11H2 1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-butene-3-ol C1COCCN1CC(C=CC2=CC3=C(C=C2)OCO3)O 1.200 6434909;47971;24840261 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434909 47971 24840261) 67108866 278.139 497 8.285 731126962013048672 731117740189694710 4723 +1 1 0.149 0.149 -250.586 0.998 1.000 46.545 C24H22N2O5 [M + H]+ C24H23N2O5+ FOHAARASXIKTCU InChI=1S/C24H22N2O5/c1-12-14(3)30-21-11-22-19(9-18(12)21)13(2)20(24(29)31-22)10-23(28)26-17-7-5-16(6-8-17)25-15(4)27/h5-9,11H,10H2,1-4H3,(H,25,27)(H,26,28) N-(4-acetamidophenyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CC(=O)NC4=CC=C(C=C4)NC(=O)C)C)C 2.900 4868941 COCONUT:(CNP0294158);SUPERNATURAL:(SN0091108);PUBCHEM:(4868941) 3145730 419.161 497 8.287 731126963753684862 731117740227443450 4724 +1 1 0.990 0.990 -16.902 1.000 0.998 50.000 C13H15NO [M + H]+ C13H16NO+ JSIGICUAXLIURX InChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2 3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one C1CCN(C1)C(=O)C=CC2=CC=CC=C2 2.553 583163;765514;2056198 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0192642);HMDB:(HMDB0038835);CHEBI:(187055 157709);SUPERNATURAL:(SN0173903);FooDB:(FDB018270);PUBCHEM:(583163 765514 2056198);DSSTox:(DTXSID10940847 DTXSID701260488);LOTUS:(Q104399801 Q82917580 Q76145190);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 202.123 497 8.287 731127114429862888 731117740286163710 4725 +1 1 0.664 0.701 -97.518 1.000 1.000 141.728 C36H36N2O8 [M + H]+ C36H37N2O8+ XYTYRVFKBJENPE InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44) Cannabisin D COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O)O 4.900 73022545;44584134;11592584;71448965 COCONUT:(CNP0205337);SUPERNATURAL:(SN0443678);KEGG:(C17908);PUBCHEM:(73022545 44584134 11592584 71448965);LOTUS:(Q105344664 Q105344662 Q105344661 Q105344663);PUBMED:(null);KNAPSACK:(XYTYRVFKBJENPE-UHFFFAOYSA-N) 271581522 625.256 497 8.288 731127130896700513 731117740382632710 4727 +1 1 0.009 0.009 -552.385 0.996 0.931 114.536 C31H38N2O7 [M + H]+ C31H39N2O7+ TWWQHCKLTXDWBD InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36) Manumycin CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O 4.100 127243447;124918588;9893775;53230011;15923559;5282072;16219669;5387246;162845683;162845684;6438330;146159102;145773933;133126593;129374491;71684620;98053136;10995221;4010;11981008;71308643;138115283 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242678);BloodExposome:(71684620 6438330 53230011 11981008 4010);LIPIDMAPS:(LMFA08020185);SUPERNATURAL:(SN0362203);MESH:(5387246 6438330 11981008 53230011);PUBCHEM:(127243447 124918588 9893775 53230011 15923559 5282072 16219669 5387246 162845683 162845684 6438330 146159102 145773933 133126593 129374491 71684620 98053136 10995221 4010 11981008 71308643 138115283);COCONUT:(CNP0106815);METACYC:(CPD-18768);CHEBI:(29623);KEGG:(C12111);DSSTox:(DTXSID401025744);LOTUS:(Q77384102 Q25419436);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139912546670 551.276 497 8.288 731127054631670332 731117740428770058 4728 +1 1 0.215 0.215 -314.158 1.000 1.000 122.601 C21H27NO4 [M + H]+ C21H28NO4+ KGPAYJZAMGEDIQ InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 Laudanosine CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC 3.700 6957955;6957956;978314;131668300;24180313;15548;73397;78429275 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030213);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(15548 73397);SUPERNATURAL:(SN0185084);MESH:(15548 73397);FooDB:(FDB002032);PUBCHEM:(6957955 6957956 978314 131668300 24180313 15548 73397 78429275);GNPS:(CCMSLIB00000080374);COCONUT:(CNP0236332);NORMAN:(NS00002032);METACYC:(CPD-15741);PLANTCYC:(CPD-15741);CHEBI:(136734 134210 6389 91599);KEGG:(C09558);DSSTox:(DTXSID30878577);LOTUS:(Q105140900 Q408074);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KGPAYJZAMGEDIQ-UHFFFAOYSA-N) 138369440126 358.202 498 8.292 731127013028368706 731117740470713102 4729 +1 1 0.071 0.071 -233.505 1.000 1.000 47.251 C15H19NO4 [M + K]+ C15H19KNO4+ LEGHYCHVAJLFBY InChI=1S/C15H19NO4/c1-10(2)12(8-17)16-15(18)6-4-11-3-5-13-14(7-11)20-9-19-13/h3-7,10,12,17H,8-9H2,1-2H3,(H,16,18) 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide CC(C)C(CO)NC(=O)C=CC1=CC2=C(C=C1)OCO2 2.132 79252997;79253134 PUBCHEM:(79252997 79253134) 2 316.095 498 8.293 731127116485071863 731117740508461842 4730 +1 1 0.763 0.763 -115.524 1.000 1.000 171.626 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 498 8.293 731126968933650359 731117740546210582 4731 +1 1 0.068 0.068 -383.334 0.999 0.989 19.383 C27H32N2O3 [M + Na]+ C27H32N2NaO3+ WEMAFFHMBBZYCG InChI=1S/C27H32N2O3/c1-5-26-15-28(23(30)21-11-7-19(3)8-12-21)17-27(6-2,25(26)32)18-29(16-26)24(31)22-13-9-20(4)10-14-22/h7-14H,5-6,15-18H2,1-4H3 1,5-diethyl-3,7-bis(4-methylbenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one CCC12CN(CC(C1=O)(CN(C2)C(=O)C3=CC=C(C=C3)C)CC)C(=O)C4=CC=C(C=C4)C 4.000 1327257 COCONUT:(CNP0102944);SUPERNATURAL:(SN0408085);PUBCHEM:(1327257);PUBMED:(null) 3145794 455.231 498 8.294 731126969776705498 731117740659456802 4734 +1 1 0.100 0.100 -166.890 1.000 1.000 182.558 C18H16O4 [M + H]+ C18H17O4+ SJZOQGKPKOQBFS InChI=1S/C18H16O4/c1-3-4-12-5-8-16-17(9-12)22-18(11(2)21-16)14-7-6-13(19)10-15(14)20/h5-11,18-20H,1-2H3 4-[3-methyl-7-(prop-1-yn-1-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,3-diol CC#CC1=CC2=C(C=C1)OC(C(O2)C3=C(C=C(C=C3)O)O)C 3.600 101273947;101273948;102593317;102593318;162925729 COCONUT:(CNP0195452);SUPERNATURAL:(SN0347610);PUBCHEM:(101273947 101273948 102593317 102593318 162925729);LOTUS:(Q105254664 Q105254665) 271581186 297.113 498 8.295 731126975069917186 731117740734954282 4736 +1 1 0.437 0.437 -174.079 1.000 1.000 97.525 C15H19NO4 [M + Na]+ C15H19NNaO4+ RVLLWYWWNPTYNP InChI=1S/C15H19NO4/c1-2-18-9-15(17)16-6-5-12(8-16)11-3-4-13-14(7-11)20-10-19-13/h3-4,7,12H,2,5-6,8-10H2,1H3 1-(3-(Benzo[d][1,3]dioxol-5-yl)pyrrolidin-1-yl)-2-ethoxyethanone CCOCC(=O)N1CCC(C1)C2=CC3=C(C=C2)OCO3 1.700 92124035 PUBCHEM:(92124035) 2 300.121 498 8.295 731127057408299618 731117740697205542 4735 +1 1 0.370 0.370 -230.475 1.000 0.997 104.163 C19H21NO4 [M + H]+ C19H22NO4+ OKMGPBABYTWQIW InChI=1S/C19H21NO4/c1-23-17-9-5-15(13-18(17)24-2)6-10-19(22)20-12-11-14-3-7-16(21)8-4-14/h3-10,13,21H,11-12H2,1-2H3,(H,20,22) 3-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)OC 3.284 137319023;84366397 COCONUT:(CNP0120429);SUPERNATURAL:(SN0267962);PUBCHEM:(137319023 84366397) 3145730 328.155 498 8.295 731127062336606851 731117740856589110 4739 +1 1 0.213 0.213 -121.263 0.999 0.922 66.985 C16H16N2O2 [M + H]+ C16H17N2O2+ SVAKQZXLNBBOTG InChI=1S/C16H16N2O2/c1-19-15-7-3-13(4-8-15)11-17-18-12-14-5-9-16(20-2)10-6-14/h3-12H,1-2H3 4-Methoxybenzaldehyde [(E)-(4-methoxyphenyl)methylidene]hydrazone COC1=CC=C(C=C1)C=NN=CC2=CC=C(C=C2)OC 3.200 6861420;6861421;5377807;44722278;94768 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(6861420 6861421 5377807 44722278 94768);DSSTox:(DTXSID801310747);PUBMED 137506062402 269.129 498 8.295 731127119039403032 731117740776897326 4737 +1 1 0.234 0.234 -255.684 0.996 0.966 65.758 C32H31N3O4 [M + H]+ C32H32N3O4+ RLUFWWBKTPGIRX InChI=1S/C32H31N3O4/c1-38-29-15-9-26(10-16-29)32(37)35-21-19-34(20-22-35)28-13-11-27(12-14-28)33-31(36)25-7-17-30(18-8-25)39-23-24-5-3-2-4-6-24/h2-18H,19-23H2,1H3,(H,33,36) N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylmethoxybenzamide COC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)OCC5=CC=CC=C5 5.200 17335429 PUBCHEM:(17335429) 2 522.239 498 8.295 731128265934091445 731117740814646066 4738 +1 1 0.056 0.056 -340.791 0.999 0.967 75.198 C27H32N2O3 [M + H]+ C27H33N2O3+ WEMAFFHMBBZYCG InChI=1S/C27H32N2O3/c1-5-26-15-28(23(30)21-11-7-19(3)8-12-21)17-27(6-2,25(26)32)18-29(16-26)24(31)22-13-9-20(4)10-14-22/h7-14H,5-6,15-18H2,1-4H3 1,5-diethyl-3,7-bis(4-methylbenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one CCC12CN(CC(C1=O)(CN(C2)C(=O)C3=CC=C(C=C3)C)CC)C(=O)C4=CC=C(C=C4)C 4.000 1327257 COCONUT:(CNP0102944);SUPERNATURAL:(SN0408085);PUBCHEM:(1327257);PUBMED:(null) 3145794 433.249 498 8.301 731126976672141325 731117740932086590 4741 +1 1 0.018 0.018 -524.668 1.000 1.000 153.302 C32H38N2O9 [M + H]+ C32H39N2O9+ DNXIKVLOVZVMQF InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 3.838 12314696;12314697 COCONUT:(CNP0179047);SUPERNATURAL:(SN0070734);PUBCHEM:(12314696 12314697) 3145730 595.266 498 8.306 731127106657817480 731117740974029634 4742 +1 1 0.703 0.703 -177.929 1.000 1.000 58.694 C20H26N2O4 [M + H]+ C20H27N2O4+ KOAJEAGBSBHUDY InChI=1S/C20H26N2O4/c1-3-21(4-2)20(24)16-9-11-22(12-10-16)19(23)8-6-15-5-7-17-18(13-15)26-14-25-17/h5-8,13,16H,3-4,9-12,14H2,1-2H3 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N,N-diethylpiperidine-4-carboxamide CCN(CC)C(=O)C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.904 56208483 PUBCHEM:(56208483) 2 359.197 499 8.310 731126977594888216 731117741053721418 4744 +1 1 0.163 0.163 -121.085 1.000 1.000 214.549 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 499 8.310 731127029327434146 731117741015972678 4743 +1 1 0.464 0.464 -224.400 1.000 1.000 53.537 C16H23NO3 [M + H]+ C16H24NO3+ WXXSLWMWPMTWID InChI=1S/C16H23NO3/c1-19-14-8-7-12(11-15(14)20-2)9-10-17-16(18)13-5-3-4-6-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,17,18) N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentanecarboxamide COC1=C(C=C(C=C1)CCNC(=O)C2CCCC2)OC 3.213 1359147 SUPERNATURAL:(SN0423001);PUBCHEM:(1359147) 1048578 278.176 499 8.314 731126972922433516 731117741129218898 4746 +1 1 0.014 0.019 -452.944 0.997 0.656 65.246 C32H38N2O9 [M + Na]+ C32H38N2NaO9+ DNXIKVLOVZVMQF InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 3.838 12314696;12314697 COCONUT:(CNP0179047);SUPERNATURAL:(SN0070734);PUBCHEM:(12314696 12314697) 3145730 617.248 499 8.315 731127153017459931 731117741166967638 4747 +1 1 0.053 0.053 -506.178 1.000 0.985 48.474 C30H36N2O9 [M + H]+ C30H37N2O9+ TVMGYIUFRACTJD InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35) Splenocin G CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3 5.700 42626143;74828575 COCONUT:(CNP0113211);SUPERNATURAL:(SN0361127);PUBCHEM:(42626143 74828575);LOTUS:(Q75069398);PUBMED:(null) 271581250 569.250 499 8.317 731126978106593315 731117741204716378 4748 +1 5 0.016 0.016 -441.399 0.014 0.006 47.427 C26H31N5O3 [M + Na]+ C26H31N5NaO3+ OORPALJYNXQOGA InChI=1S/C26H31N5O3/c1-34-20-8-6-19(7-9-20)29-14-16-30(17-15-29)25(32)10-12-27-26(33)31-13-11-22-21-4-2-3-5-23(21)28-24(22)18-31/h2-9,28H,10-18H2,1H3,(H,27,33) N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CCNC(=O)N3CCC4=C(C3)NC5=CC=CC=C45 2.200 42507443 COCONUT:(CNP0180737);SUPERNATURAL:(SN0271159);PUBCHEM:(42507443) 3145730 484.233 499 8.317 731127111439324077 731117741280213858 4750 +1 3 0.026 0.026 -257.461 0.073 0.066 20.983 C15H12ClN3O4 [M + H]+ C15H13ClN3O4+ VDWHFAAXPZFFEI InChI=1S/C15H12ClN3O4/c16-12-4-2-1-3-10(12)15(21)11-7-9(19(22)23)5-6-13(11)18-14(20)8-17/h1-7H,8,17H2,(H,18,20) 2-amino-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)CN)Cl 2.500 3023245 NORMAN:(NS00062596);PUBCHEM:(3023245);DSSTox:(DTXSID10388568 DTXSID60240203) 137439215618 334.059 499 8.318 731126985081720892 731117741317962598 4751 +1 2 0.045 0.037 -220.145 0.016 0.010 61.150 C10H15BN4O2 [M + H]+ C10H16BN4O2+ PFMHHHMKCYTAJD InChI=1S/C10H15BN4O2/c1-3-6-15(11(2)16)8-10(14-17)9-7-12-4-5-13-9/h3-5,7,16-17H,1,6,8H2,2H3 N-[(2E)-2-hydroxyimino-2-pyrazin-2-ylethyl]-methyl-N-prop-2-enylboronamidic acid B(C)(N(CC=C)CC(=NO)C1=NC=CN=C1)O 0.452 160190875;140684166 PUBCHEM:(160190875 140684166) 2 234.140 499 8.320 731126986138685509 731117741359905642 4752 +1 1 0.081 0.081 -244.152 1.000 0.994 23.899 C14H17NO2 [M + Na]+ C14H17NNaO2+ RSXZHIIMNHPJJM InChI=1S/C14H17NO2/c16-14(8-9-15-10-11-15)17-12-4-7-13-5-2-1-3-6-13/h1-7H,8-12H2 3-Phenylprop-2-enyl 3-(aziridin-1-yl)propanoate C1CN1CCC(=O)OCC=CC2=CC=CC=C2 2.000 5874162;57562 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5874162 57562) 67108866 254.115 499 8.321 731127112303350720 731117741397654382 4753 +1 1 0.445 0.445 -157.739 0.989 0.931 72.915 C11H20N2O2 [M + Na]+ C11H20N2NaO2+ NONDAZRQUJXACT InChI=1S/C11H20N2O2/c14-11-4-3-7-13(11)10-15-9-8-12-5-1-2-6-12/h1-10H2 2-Pyrrolidinone, 1-((2-(1-pyrrolidinyl)ethoxy)methyl)- C1CCN(C1)CCOCN2CCCC2=O 0.300 202081 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(202081);DSSTox:(DTXSID00225357) 137506062338 235.142 499 8.322 731127030896103854 731117741473151862 4755 +1 1 0.176 0.176 -102.579 0.606 0.455 72.624 C10H17ClN2O [M + H]+ C10H18ClN2O+ PMXZSJHPICFNBV InChI=1S/C10H17ClN2O/c11-7-10(14)13-6-3-9(8-13)12-4-1-2-5-12/h9H,1-8H2 2-Chloro-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone C1CCN(C1)C2CCN(C2)C(=O)CCl 1.100 63168017 PUBCHEM:(63168017) 2 217.110 499 8.322 731126989267636305 731117741548649342 4757 +1 2 0.152 0.152 -353.989 0.016 0.027 32.087 C31H51N9O9 [M + Na]+ C31H51N9NaO9+ XSNMOABUDSEJOV InChI=1S/C31H51N9O9/c32-12-6-4-10-21(17-41)36-30(48)24(18-42)40-29(47)23(14-20-8-2-1-3-9-20)38-31(49)25(19-43)39-28(46)22(11-5-7-13-33)37-27(45)16-35-26(44)15-34/h1-3,8-9,17,21-25,42-43H,4-7,10-16,18-19,32-34H2,(H,35,44)(H,36,48)(H,37,45)(H,38,49)(H,39,46)(H,40,47) H-Gly-Gly-Lys-Ser-Phe-Ser-Lys-al C1=CC=C(C=C1)CC(C(=O)NC(CO)C(=O)NC(CCCCN)C=O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)CNC(=O)CN -4.100 166174501 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(166174501) 16777218 716.367 499 8.322 731126992736325738 731117741590592386 4758 +1 3 0.112 0.112 -288.258 0.027 0.000 46.704 C22H35NO12 [M + H]+ C22H36NO12+ NDKGSIGFLMBLNC InChI=1S/C22H35NO12/c1-7-8-31-22(11-24)9-17(32-14(4)27)19(23-12(2)25)21(35-22)20(34-16(6)29)18(33-15(5)28)10-30-13(3)26/h17-21,24H,7-11H2,1-6H3,(H,23,25) [(2R,3S)-3-[(2R,3R,4S,6R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-6-propoxyoxan-2-yl]-2,3-diacetyloxypropyl] acetate CCCOC1(CC(C(C(O1)C(C(COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)CO -0.500 142243702 PUBCHEM:(142243702) 2 506.224 499 8.323 731126995420680349 731117741632535430 4759 +1 1 0.849 0.980 -63.893 1.000 1.000 78.696 C14H17NO2 [M + H]+ C14H18NO2+ JYEDISZKFNNREA InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3 3-(4-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=CC=C(C=C1)C=CC(=O)N2CCCC2 2.539 773629;773630 COCONUT:(CNP0169357);SUPERNATURAL:(SN0178486);PUBCHEM:(773629 773630);LOTUS:(Q105136948 Q105136947 Q105136946);GNPS:(CCMSLIB00000853011);PUBMED:(null) 271585346 232.133 499 8.324 731126995676532909 731117741674478474 4760 +1 1 0.048 0.044 -279.808 1.000 1.000 93.002 C30H34N2O9 [M + H]+ C30H35N2O9+ HFDZXRDFODGUNV InChI=1S/C30H34N2O9/c1-16(2)8-25(35)32(13-17-4-5-22-23(10-17)40-15-39-22)21-12-20(30(37)31-6-7-33)26-19-9-18(14-34)11-24(38-3)28(19)41-29(26)27(21)36/h4-5,8-12,21,26-27,29,33-34,36H,6-7,13-15H2,1-3H3,(H,31,37) 3-[1,3-benzodioxol-5-ylmethyl(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-1-carboxamide CC(=CC(=O)N(CC1=CC2=C(C=C1)OCO2)C3C=C(C4C(C3O)OC5=C4C=C(C=C5OC)CO)C(=O)NCCO)C 1.200 4170968;6722554 PUBCHEM:(4170968 6722554) 2 567.234 500 8.330 731127199922362030 731117741712227214 4761 +1 1 0.104 0.104 -478.343 0.997 0.238 101.146 C24H39N5O9 [M + Na]+ C24H39N5NaO9+ DBEGLICKWJIQHO InChI=1S/C24H39N5O9/c25-11-4-1-7-18(31)35-15-16-21(37-19(32)8-2-5-12-26)22(38-20(33)9-3-6-13-27)23(36-16)29-14-10-17(30)28-24(29)34/h10,14,16,21-23H,1-9,11-13,15,25-27H2,(H,28,30,34) [(2R,3R,4R,5R)-3,4-bis(5-aminopentanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 5-aminopentanoate C1=CN(C(=O)NC1=O)C2C(C(C(O2)COC(=O)CCCCN)OC(=O)CCCCN)OC(=O)CCCCN -1.344 139843149 PUBCHEM:(139843149) 2 564.266 500 8.331 731127018896200025 731117741749975954 4762 +1 1 0.102 0.102 -145.885 1.000 1.000 88.285 C18H29NO2 [M + H]+ C18H30NO2+ VEWDENLBMOKHLI InChI=1S/C18H29NO2/c1-4-5-6-7-8-14(2)19-15(3)16-9-10-17-18(13-16)21-12-11-20-17/h9-10,13-15,19H,4-8,11-12H2,1-3H3 N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octan-2-amine CCCCCCC(C)NC(C)C1=CC2=C(C=C1)OCCO2 4.700 43720119 PUBCHEM:(43720119) 2 292.228 500 8.332 731127019533734243 731117741791918998 4763 +1 1 0.312 0.312 -66.253 1.000 0.333 226.262 C15H18O3 [M - H2O + H]+ C15H17O2+ ZLWTZXNAINCRCG InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h4,10-14,16H,2-3,5-6H2,1H3 6-hydroxy-8-methyl-3,5-dimethylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,7aH,9aH-azuleno[6,5-b]furan-2-one CC1=CC2C(CC3C1CC(C3=C)O)C(=C)C(=O)O2 1.100 162866886;162866887 COCONUT:(CNP0130520);TeroMol:(TKC037527);SUPERNATURAL:(SN0473943);PUBCHEM:(162866886 162866887) 11534338 229.123 500 8.332 731127025376399746 731117741829667738 4764 +1 1 0.240 0.240 -90.154 1.000 1.000 288.848 C15H20O4 [M - H2O + H]+ C15H19O3+ ZMNAHABFTFEFSR InChI=1S/C15H20O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h11-14,16-17H,1-7H2 C=C1CCC(C(=C)CC2C(CC1O)C(=C)C(=O)O2)O 2.070 TeroMol:(TKC208091) 8388608 247.133 500 8.332 731127028715065751 731117741867416478 4765 +1 1 0.163 0.163 -285.448 1.000 1.000 70.314 C19H25NO6 [M + H]+ C19H26NO6+ CXRVPWLVIASLKP InChI=1S/C19H25NO6/c1-21-14-7-12(8-15(22-2)18(14)25-5)11-20-13-9-16(23-3)19(26-6)17(10-13)24-4/h7-10,20H,11H2,1-6H3 3,4,5-Trimethoxy-N-(3,4,5-trimethoxybenzyl)aniline COC1=CC(=CC(=C1OC)OC)CNC2=CC(=C(C(=C2)OC)OC)OC 3.200 4049030 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4049030);PUBMED:(null) 67108930 364.176 500 8.333 731127201910462158 731117741905165218 4766 +1 1 0.861 0.861 -70.113 1.000 1.000 106.972 C17H19NO4 [M + H]+ C17H20NO4+ VOXQNTWMJFAWIA InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2 1-{3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]oxirane-2-carbonyl}piperidine C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4 2.200 163089459;163089457;163089458;163089460;163089461;94203017;94203018;94203019;94203020;85308959;10902686 COCONUT:(CNP0406641);NORMAN:(NS00097128);SUPERNATURAL:(SN0396166);PUBCHEM:(163089459 163089457 163089458 163089460 163089461 94203017 94203018 94203019 94203020 85308959 10902686);GNPS:(CCMSLIB00000852178);PUBMED:(null) 3412034 302.139 500 8.334 731127036663271906 731117741942913958 4767 +1 1 0.558 0.558 -191.327 1.000 1.000 57.217 C18H20N2O4 [M + H]+ C18H21N2O4+ LBXJMAMNSJWZDU InChI=1S/C18H20N2O4/c21-17(6-2-13-1-5-15-16(11-13)24-12-23-15)19-7-9-20(10-8-19)18(22)14-3-4-14/h1-2,5-6,11,14H,3-4,7-10,12H2 3-(1,3-Benzodioxol-5-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one C1CC1C(=O)N2CCN(CC2)C(=O)C=CC3=CC4=C(C=C3)OCO4 1.741 17418325;72085366 PUBCHEM:(17418325 72085366) 2 329.150 500 8.339 731127004354547954 731117741984857002 4768 +1 1 0.066 0.066 -391.212 1.000 0.999 48.230 C31H36N2O10 [M - H2O + H]+ C31H35N2O9+ KQZPCMCHSNXHQH InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38) 3-{4-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]phenyl}-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 5.000 16397684;3300517 COCONUT:(CNP0370811);SUPERNATURAL:(SN0193071);PUBCHEM:(16397684 3300517) 3145730 579.235 500 8.339 731127042342359533 731117742060354482 4770 +1 1 0.090 0.090 -218.598 1.000 1.000 57.622 C23H33NO3 [M + H]+ C23H34NO3+ XUNFRWRESYTGST InChI=1S/C23H33NO3/c1-6-7-8-9-10-11-16-27-21-17-19(12-14-22(2,3)25)24-20(18-21)13-15-23(4,5)26/h17-18,25-26H,6-11,16H2,1-5H3 2,6-Bis(3-hydroxy-3-methyl-1-butynyl)-4-(octyloxy)pyridine CCCCCCCCOC1=CC(=NC(=C1)C#CC(C)(C)O)C#CC(C)(C)O 4.500 102406953 PUBCHEM:(102406953) 2 372.254 500 8.339 731127203407828699 731117742022605742 4769 +1 1 0.048 0.048 -468.684 1.000 1.000 97.302 C31H36N2O10 [M + Na]+ C31H36N2NaO10+ KQZPCMCHSNXHQH InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38) 3-{4-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]phenyl}-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 5.000 16397684;3300517 COCONUT:(CNP0370811);SUPERNATURAL:(SN0193071);PUBCHEM:(16397684 3300517) 3145730 619.227 500 8.341 731127076450439889 731117742098103222 4771 +1 1 0.281 0.281 -355.875 1.000 1.000 122.855 C25H29NO6 [M + H]+ C25H30NO6+ XJETUKXZMGLIOC InChI=1S/C25H29NO6/c1-15(2)32-20-11-8-18(14-16(20)3)23(28)21-22(17-6-9-19(27)10-7-17)26(12-5-13-31-4)25(30)24(21)29/h6-11,14-15,22,27-28H,5,12-13H2,1-4H3 (5S)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCOC)C3=CC=C(C=C3)O)O)OC(C)C 3.900 16429014;5768420;3148763;25768310;25768311 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429014 5768420 3148763 25768310 25768311) 67108866 440.208 500 8.341 731127406990958220 731117742144240570 4772 +1 1 0.342 0.342 -320.103 1.000 1.000 145.307 C20H25NO4 [M + H]+ C20H26NO4+ AQOHUVRYNRBZPV InChI=1S/C20H25NO4/c1-14(2)12-21-20(22)7-5-3-4-6-16-9-8-15-10-18-19(24-13-23-18)11-17(15)25-16/h3-5,7,10-11,14,16H,6,8-9,12-13H2,1-2H3,(H,21,22) N-(2-methylpropyl)-6-{4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,7-trien-11-yl}hexa-2,4-dienamide CC(C)CNC(=O)C=CC=CCC1CCC2=CC3=C(C=C2O1)OCO3 4.200 162842853;85198126;10593482 COCONUT:(CNP0103389);SUPERNATURAL:(SN0012690);PUBCHEM:(162842853 85198126 10593482);LOTUS:(Q111267537 Q111267536 Q111241300);PUBMED:(null) 271581250 344.186 501 8.349 731127048445071899 731117742186183614 4773 +1 1 0.395 0.395 -186.839 1.000 1.000 163.660 C20H18O4 [M + H]+ C20H19O4+ FVOBJRAIAZNIPF InChI=1S/C20H18O4/c1-11-5-14-7-18-19(24-10-23-18)8-15(14)20(12(11)2)13-3-4-16-17(6-13)22-9-21-16/h3-4,6-8,11H,5,9-10H2,1-2H3 5-{6,7-dimethyl-2H,7H,8H-naphtho[2,3-d][1,3]dioxol-5-yl}-2H-1,3-benzodioxole CC1CC2=CC3=C(C=C2C(=C1C)C4=CC5=C(C=C4)OCO5)OCO3 4.100 14655049;162959579 COCONUT:(CNP0230625);SUPERNATURAL:(SN0096658);PUBCHEM:(14655049 162959579);LOTUS:(Q105002608) 271581186 323.128 501 8.351 731127071849288378 731117742232320962 4774 +1 1 0.016 0.016 -476.222 1.000 1.000 41.113 C30H34N2O10 [M + Na]+ C30H34N2NaO10+ GFGZFJDQSDGXBY InChI=1S/C30H34N2O10/c1-8-11(2)30(39)42-10-16-17-14(22(33)12(3)27(40-6)25(17)36)9-15-20-18-19(23(34)13(4)28(41-7)26(18)37)24(35)21(31(20)5)29(38)32(15)16/h8,15-16,20-21,24,29,35,38H,9-10H2,1-7H3 bisquinone CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4C(C5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)O)O)C(=O)C(=C(C2=O)OC)C 0.200 21581819;101751562;11039161;73805217 COCONUT:(CNP0446013);SUPERNATURAL:(SN0104148);PUBCHEM:(21581819 101751562 11039161 73805217) 3145730 605.212 501 8.354 731127053536956977 731117742270069702 4775 +1 1 0.020 0.020 -442.027 1.000 1.000 56.810 C30H34N2O10 [M + H]+ C30H35N2O10+ GFGZFJDQSDGXBY InChI=1S/C30H34N2O10/c1-8-11(2)30(39)42-10-16-17-14(22(33)12(3)27(40-6)25(17)36)9-15-20-18-19(23(34)13(4)28(41-7)26(18)37)24(35)21(31(20)5)29(38)32(15)16/h8,15-16,20-21,24,29,35,38H,9-10H2,1-7H3 bisquinone CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4C(C5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)O)O)C(=O)C(=C(C2=O)OC)C 0.200 21581819;101751562;11039161;73805217 COCONUT:(CNP0446013);SUPERNATURAL:(SN0104148);PUBCHEM:(21581819 101751562 11039161 73805217) 3145730 583.230 501 8.354 731127096021062459 731117742312012746 4776 +1 1 0.058 0.058 -115.809 0.706 0.738 9.167 C9H6N6O [M + H]+ C9H7N6O+ GPEZBOYWAXXHJE InChI=1S/C9H6N6O/c16-8-6-3-1-2-4-7(6)10-5-15(8)9-11-13-14-12-9/h1-5H,(H,11,12,13,14) 3-(1H-Tetrazol-5-yl)-4(3H)-quinazolinone C1=CC=C2C(=C1)C(=O)N(C=N2)C3=NNN=N3 0.300 63304 MESH:(63304);PUBCHEM:(63304);PUBMED 70 215.068 501 8.356 731127340301523987 731117742349761486 4777 +1 1 0.359 0.359 -206.991 0.970 0.561 62.239 C24H33NO7 [M + H]+ C24H34NO7+ POUQDKNITAIVQO InChI=1S/C24H33NO7/c1-8-30-20-13-17(14-21(31-9-2)23(20)32-10-3)24(26)25-15(4)16-11-18(27-5)22(29-7)19(12-16)28-6/h11-15H,8-10H2,1-7H3,(H,25,26) 3,4,5-triethoxy-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC(C)C2=CC(=C(C(=C2)OC)OC)OC 4.000 46467299 PUBCHEM:(46467299) 2 448.234 502 8.367 731127107530232734 731117742425258966 4779 +1 1 0.267 0.267 -177.396 1.000 0.996 51.897 C21H22O6 [M + H]+ C21H23O6+ KOWOOXVTWKELMT InChI=1S/C21H22O6/c1-21(2,26)11-10-15-17(24)12-18(27-3)19(20(15)25)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24-26H,1-3H3 Candidachalcone CC(C)(C=CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)O 3.500 53262780;75995952 COCONUT:(CNP0236583);CHEBI:(67345);SUPERNATURAL:(SN0191431);MESH:(53262780);PUBCHEM:(53262780 75995952);LOTUS:(Q105144025 Q27135803 Q105144027 Q105144026);PUBMED:(null) 271581286 371.150 502 8.368 731127345879948363 731117742463007706 4780 +1 1 0.702 0.702 -287.286 1.000 1.000 58.577 C29H34N2O7 [M + H]+ C29H35N2O7+ XMKVKHQBPJHRAV InChI=1S/C29H34N2O7/c1-5-14-38-22-8-7-21(17-19(22)2)27(32)25-26(20-6-9-23(35-3)24(18-20)36-4)31(29(34)28(25)33)11-10-30-12-15-37-16-13-30/h5-9,17-18,26,32H,1,10-16H2,2-4H3 5-(3,4-Dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCN3CCOCC3)C4=CC(=C(C=C4)OC)OC)O)OCC=C 3.500 16429121;31593332;31593337;5942895;3869273 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(16429121 31593332 31593337 5942895 3869273) 67108866 523.245 502 8.370 731127012151759158 731117742500756446 4781 +1 1 0.253 0.253 -168.171 1.000 0.521 56.327 C16H15NO3 [M + H]+ C16H16NO3+ TXEPIWDWJWVHPA InChI=1S/C16H15NO3/c1-11(18)12-7-9-13(10-8-12)17-16(19)14-5-3-4-6-15(14)20-2/h3-10H,1-2H3,(H,17,19) N-(4-acetylphenyl)-2-methoxybenzamide CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OC 2.724 721317 SUPERNATURAL:(SN0362483);PUBCHEM:(721317);DSSTox:(DTXSID901285705) 137440002050 270.113 502 8.372 731127015079383373 731117742538505186 4782 +1 1 0.038 0.038 -234.133 0.999 0.999 42.385 C12H22N4O4 [M + Na]+ C12H22N4NaO4+ IBESLJAKWGLDDJ InChI=1S/C12H22N4O4/c1-6(5-17)14-11(19)8(3)16-12(20)9(4)15-10(18)7(2)13/h5-9H,13H2,1-4H3,(H,14,19)(H,15,18)(H,16,20) 2-amino-N-[1-({1-[(1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]propanimidic acid CC(C=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)N -1.500 162943348;24771757 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0213711);SUPERNATURAL:(SN0140979);PUBCHEM:(162943348 24771757) 19922946 309.153 502 8.374 731127020481646954 731117742576253926 4783 +1 1 0.043 0.043 -319.062 0.968 0.985 68.648 C26H37NO10 [M + H]+ C26H38NO10+ WYLWETWVEGLTKW InChI=1S/C26H37NO10/c1-14-11-21(9-8-10-27)22(12-15(14)2)24(35-18(5)30)26(37-20(7)32)25(36-19(6)31)23(34-17(4)29)13-33-16(3)28/h21-26H,8-9,11-13H2,1-7H3 3-[3,4-Dimethyl-6beta-[(1R,2R,3R,4R)-1,2,3,4,5-pentaacetoxypentyl]-3-cyclohexene-1beta-yl]propanenitrile CC1=C(CC(C(C1)CCC#N)C(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C 1.500 102572328 PUBCHEM:(102572328) 2 524.250 503 8.376 731127355552013518 731117742614002666 4784 +1 1 0.044 0.044 -468.795 0.933 0.977 59.635 C27H37N5O5 [M + H]+ C27H38N5O5+ XPSMGYNORQJNOF InChI=1S/C27H37N5O5/c1-18(24(29)34)30-25(35)21(14-8-9-15-28)31-26(36)22(16-19-10-4-2-5-11-19)32-27(37)23(33)17-20-12-6-3-7-13-20/h2-7,10-13,18,21-23,33H,8-9,14-17,28H2,1H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37) 6-amino-N-(1-carbamoylethyl)-2-[2-(2-hydroxy-3-phenylpropanamido)-3-phenylpropanamido]hexanamide CC(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)O 1.449 21121525;21121526;162915305;132052 COCONUT:(CNP0184454);SUPERNATURAL:(SN0436704);MESH:(132052);PUBCHEM:(21121525 21121526 162915305 132052);DSSTox:(DTXSID30929770);LOTUS:(Q82904863);PUBMED:(null) 137710534726 512.286 503 8.377 731127024864694646 731117742655945710 4785 +1 1 0.078 0.078 -192.585 1.000 0.993 47.321 C16H21NO5 [M + H]+ C16H22NO5+ WQHOEJZSHBVQPC InChI=1S/C16H21NO5/c1-11(2)17(8-7-16(20)21)15(19)10-22-14-6-4-5-13(9-14)12(3)18/h4-6,9,11H,7-8,10H2,1-3H3,(H,20,21) 3-[[2-(3-Acetylphenoxy)acetyl]-propan-2-ylamino]propanoic acid CC(C)N(CCC(=O)O)C(=O)COC1=CC=CC(=C1)C(=O)C 1.400 119207433 PUBCHEM:(119207433) 2 308.150 503 8.378 731127032007594425 731117742693694450 4786 +1 1 0.047 0.066 -454.336 0.999 0.998 80.873 C24H33NO10 [M + H]+ C24H34NO10+ IIZQTPJSRWGDNQ InChI=1S/C24H33NO10/c1-3-15-16(7-6-14-5-4-8-25(11-14)9-10-26)17(22(31)32-2)13-33-23(15)35-24-21(30)20(29)19(28)18(12-27)34-24/h3-8,13,15-16,18-21,23-24,26-30H,1,9-12H2,2H3 lonijaposide j COC(=O)C1=COC(C(C1C=CC2=CC=CN(C2)CCO)C=C)OC3C(C(C(C(O3)CO)O)O)O -0.500 163137055;163137056;163137057;163137058 COCONUT:(CNP0449750);PUBCHEM:(163137055 163137056 163137057 163137058) 2097154 496.218 503 8.378 731127147124462783 731117742731443190 4787 +1 1 0.127 0.127 -217.719 1.000 0.471 60.563 C24H34O9 [M + H3N + H]+ C24H38NO9+ CONDLJOHZRIEDQ InChI=1S/C24H34O9/c1-13(25)23(15-9-19(29-5)21(31-7)11-17(15)27-3)33-24(14(2)26)16-10-20(30-6)22(32-8)12-18(16)28-4/h9-14,23-26H,1-8H3 meso-asaronan A CC(C(C1=CC(=C(C=C1OC)OC)OC)OC(C2=CC(=C(C=C2OC)OC)OC)C(C)O)O 2.500 139203186 PUBCHEM:(139203186) 2 484.255 503 8.379 731127056611381832 731117742769191930 4788 +1 5 0.028 0.028 -150.813 0.023 0.027 3.918 C11H13F4NO2 [M + H]+ C11H14F4NO2+ QYDIJYHWONTPPH InChI=1S/C11H13F4NO2/c1-17-4-2-16-3-5-18-11-9(14)7(12)6-8(13)10(11)15/h6,16H,2-5H2,1H3 2-methoxy-N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]ethanamine COCCNCCOC1=C(C(=CC(=C1F)F)F)F 1.700 103290282 PUBCHEM:(103290282) 2 268.095 503 8.380 731127034587091411 731117742806940670 4789 +1 1 0.098 0.098 -239.669 0.998 0.112 74.240 C24H34O9 [M + H]+ C24H35O9+ CONDLJOHZRIEDQ InChI=1S/C24H34O9/c1-13(25)23(15-9-19(29-5)21(31-7)11-17(15)27-3)33-24(14(2)26)16-10-20(30-6)22(32-8)12-18(16)28-4/h9-14,23-26H,1-8H3 meso-asaronan A CC(C(C1=CC(=C(C=C1OC)OC)OC)OC(C2=CC(=C(C=C2OC)OC)OC)C(C)O)O 2.500 139203186 PUBCHEM:(139203186) 2 467.228 503 8.381 731127057991307886 731117742844689410 4790 +1 1 0.142 0.142 -197.624 1.000 1.000 168.210 C15H25NO2 [M + H]+ C15H26NO2+ HQSULZASVAFXLO InChI=1S/C15H25NO2/c1-11(2)13-7-6-12(3)10-14(13)15(18)16-8-4-5-9-17/h11-14,17H,6-10H2,1-3H3,(H,16,18) N-(4-hydroxybut-2-ynyl)-p-menthane-3-carboxamide CC1CCC(C(C1)C(=O)NCC#CCO)C(C)C 2.500 23338131 TeroMol:(TKC084723);PUBCHEM:(23338131) 8388610 252.196 503 8.382 731127035711164891 731117742882438150 4791 +1 1 0.101 0.101 -260.898 0.962 0.049 29.558 C24H34O9 [M + Na]+ C24H34NaO9+ DZCYDWDYBJALJJ InChI=1S/C24H34O9/c1-8-12(4)21(26)31-18-16-14(6)22(27)30-17(16)19(32-20(25)11(2)3)23(7,28)10-15-9-13(5)24(18,29)33-15/h8,11,13,15-19,28-29H,6,9-10H2,1-5,7H3 1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-[(2-methylpropanoyl)oxy]-5-oxo-6,14-dioxatricyclo[9.2.1.0³,⁷]tetradecan-2-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1C2C(C(C(CC3CC(C1(O3)O)C)(C)O)OC(=O)C(C)C)OC(=O)C2=C 2.600 163055846;163055847;147456718;101938006;101938008;140627970;60198105;123441477;72679660 COCONUT:(CNP0341752);TeroMol:(TKC033417);SUPERNATURAL:(SN0079416);PUBCHEM:(163055846 163055847 147456718 101938006 101938008 140627970 60198105 123441477 72679660);LOTUS:(Q104991739 Q104991737) 279969794 489.210 503 8.382 731127157673137405 731117742920186890 4792 +1 1 0.013 0.013 -394.472 1.000 1.000 118.151 C21H18FN3O4 [M + K]+ C21H18FKN3O4+ YVSJYLHTJQJBOM InChI=1S/C21H18FN3O4/c1-13(26)14-5-7-17(8-6-14)25-20(28)18-12-23(9-10-24(18)21(25)29)19(27)15-3-2-4-16(22)11-15/h2-8,11,18H,9-10,12H2,1H3 CC(=O)C1=CC=C(C=C1)N2C(=O)C3CN(CCN3C2=O)C(=O)C4=CC(=CC=C4)F 1.600 163180291;85006160;9419756 COCONUT:(CNP0476789);PUBCHEM:(163180291 85006160 9419756) 2097154 434.093 503 8.386 731127144817595556 731117742962129934 4793 +1 1 0.065 0.065 -182.831 0.998 0.971 51.331 C19H15FN2O4 [M + K]+ C19H15FKN2O4+ QYKQIKLEAOVVHW InChI=1S/C19H15FN2O4/c1-11-6-7-12(20)8-16(11)22-18(24)10-26-19(25)14-9-17(23)21-15-5-3-2-4-13(14)15/h2-9H,10H2,1H3,(H,21,23)(H,22,24) [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate CC1=C(C=C(C=C1)F)NC(=O)COC(=O)C2=CC(=O)NC3=CC=CC=C32 2.300 2573440 PUBCHEM:(2573440) 2 393.066 503 8.386 731127045139960323 731117742999878674 4794 +1 1 0.972 0.972 -42.046 1.000 1.000 73.798 C17H23NO4 [M + H]+ C17H24NO4+ GGOVLAUMYLPYAZ InChI=1S/C17H23NO4/c1-20-14-11-13(12-15(21-2)17(14)22-3)7-8-16(19)18-9-5-4-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3 1-(piperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2 2.600 120500;1051540 COCONUT:(CNP0286424);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0105199);PUBCHEM:(120500 1051540);PUBMED:(null) 70254658 306.171 503 8.387 731127033207165380 731117743041821718 4795 +1 1 0.112 0.112 -307.695 1.000 1.000 80.812 C31H38N2O10 [M + H]+ C31H39N2O10+ HCVFBNGSVGHQDY InChI=1S/C31H38N2O10/c1-5-6-7-9-15(34)12-13-18(36)43-27-19-14(2)16-10-8-11-17(35)20(16)25(37)21(19)28(39)31(42)23(27)24(33(3)4)26(38)22(29(31)40)30(32)41/h8,10-11,14,19,23-24,27,35,37,40,42H,5-7,9,12-13H2,1-4H3,(H2,32,41) [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 4-oxononanoate CCCCCC(=O)CCC(=O)OC1C2C(C3=C(C(=CC=C3)O)C(=C2C(=O)C4(C1C(C(=O)C(=C4O)C(=O)N)N(C)C)O)O)C 2.600 60120484 PUBCHEM:(60120484) 2 599.261 503 8.389 731127120083784740 731117743079570458 4796 +1 1 0.015 0.019 -532.007 1.000 1.000 153.945 C32H38N2O9 [M + H]+ C32H39N2O9+ DNXIKVLOVZVMQF InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 3.838 12314696;12314697 COCONUT:(CNP0179047);SUPERNATURAL:(SN0070734);PUBCHEM:(12314696 12314697) 3145730 595.266 503 8.390 731128080428413390 731117743121513502 4797 +1 1 0.931 0.931 -101.793 1.000 0.999 52.510 C14H19NO3 [M + H]+ C14H20NO3+ AJFSLACTVIYWHG InChI=1S/C14H19NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3,5,7,10H,4,6,8-9H2,1-2H3,(H,15,16) 3-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)propanamide CC(C)CNC(=O)CCC1=CC2=C(C=C1)OCO2 2.736 13096267 COCONUT:(CNP0142335);SUPERNATURAL:(SN0007080);PUBCHEM:(13096267);DSSTox:(DTXSID80518037) 137442099202 250.144 503 8.391 731127045651665422 731117743163456546 4798 +1 1 0.043 0.043 -155.541 1.000 0.999 103.625 C18H16O4 [M - H2O + H]+ C18H15O3+ OJMDEDLCJJPJFR InChI=1S/C18H16O4/c19-17(20)13-4-2-1-3-9-15-10-5-6-11-16(15)12-7-8-14-18(21)22/h1-14H,(H,19,20)(H,21,22) 7-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]hepta-2,4,6-trienoic acid C1=CC=C(C(=C1)C=CC=CC=CC(=O)O)C=CC=CC(=O)O 3.800 9839140;85049853;75528783;10357202 COCONUT:(CNP0241885);SUPERNATURAL:(SN0267127);PUBCHEM:(9839140 85049853 75528783 10357202);LOTUS:(Q105193150 Q104193423) 271581186 279.102 503 8.391 731127857731840688 731117743201205286 4799 +1 1 0.499 0.499 -146.819 1.000 1.000 47.399 C17H23NO3 [M + Na]+ C17H23NNaO3+ PUYWOMGLUNDEFM InChI=1S/C17H23NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4,7-9,13,15,19H,2,5-6,10-12H2,1H3 5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one COC1=CC(=CCC1O)C=CC=CC(=O)N2CCCCC2 1.700 162789456;131752910 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0002460);HMDB:(HMDB0040700);CHEBI:(174060);SUPERNATURAL:(SN0295879);FooDB:(FDB020502);PUBCHEM:(162789456 131752910);PUBCHEMANNOTATIONDRUG:(null) 590348330 312.158 504 8.393 731127146772141238 731117743314451506 4802 +1 1 0.090 0.090 -328.788 1.000 1.000 45.881 C33H42N2O5 [M + H]+ C33H43N2O5+ DZHFFBUNPQTMIF InChI=1S/C33H42N2O5/c1-25(36)39-32(29-9-5-3-6-10-29)15-19-34(20-16-32)23-28(31(38)27-13-14-27)24-35-21-17-33(18-22-35,40-26(2)37)30-11-7-4-8-12-30/h3-12,27-28H,13-24H2,1-2H3 [1-[2-[(4-Acetyloxy-4-phenylpiperidin-1-yl)methyl]-3-cyclopropyl-3-oxopropyl]-4-phenylpiperidin-4-yl] acetate CC(=O)OC1(CCN(CC1)CC(CN2CCC(CC2)(C3=CC=CC=C3)OC(=O)C)C(=O)C4CC4)C5=CC=CC=C5 3.900 157962421 PUBCHEM:(157962421) 2 547.317 504 8.394 731127064509256345 731117743394143290 4804 +1 2 0.020 0.020 -241.511 0.057 0.011 6.041 C15H17FO5 [M + Na]+ C15H17FNaO5+ HKKNFBMKVKWZJI InChI=1S/C15H17FO5/c1-4-20-14(18)12(15(19)21-5-2)13(17)10-6-9(3)7-11(16)8-10/h6-8,12H,4-5H2,1-3H3 Diethyl 2-(3-fluoro-5-methylbenzoyl)propanedioate CCOC(=O)C(C(=O)C1=CC(=CC(=C1)C)F)C(=O)OCC 2.900 81518021 PUBCHEM:(81518021) 2 319.095 504 8.394 731127149271946451 731117743436086334 4805 +1 1 0.942 0.942 -87.982 1.000 1.000 60.355 C16H19NO2 [M + H]+ C16H20NO2+ QDAARMDLSCDBFU InChI=1S/C16H19NO2/c18-15-10-8-14(9-11-15)6-2-3-7-16(19)17-12-4-1-5-13-17/h2-3,6-11,18H,1,4-5,12-13H2 5-(4-hydroxyphenyl)-1-(piperidin-1-yl)penta-2,4-dien-1-one C1CCN(CC1)C(=O)C=CC=CC2=CC=C(C=C2)O 3.080 86001004;10131321;131752556 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0106771);HMDB:(HMDB0039125);CHEBI:(169029);SUPERNATURAL:(SN0302048);MESH:(10131321);FooDB:(FDB018637);PUBCHEM:(86001004 10131321 131752556);DSSTox:(DTXSID101319112);LOTUS:(Q105218687 Q27265139);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737326 258.149 504 8.394 731127092334269208 731117743482223682 4806 +1 1 0.912 0.963 -111.312 1.000 1.000 72.752 C17H23NO3 [M + H]+ C17H24NO3+ VHTQQWCWSZHGTL InChI=1S/C17H23NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h4,8-10,13,19H,2-3,5-7,11-12H2,1H3 5-(4-hydroxy-3-methoxyphenyl)-1-(piperidin-1-yl)pent-2-en-1-one COC1=C(C=CC(=C1)CCC=CC(=O)N2CCCCC2)O 3.464 73035590;11630663 COCONUT:(CNP0120543);SUPERNATURAL:(SN0390680);PUBCHEM:(73035590 11630663);DSSTox:(DTXSID601163061);LOTUS:(Q105286618 Q105286617);PUBMED:(null) 137710534722 290.176 504 8.394 731127093034718003 731117743637412934 4807 +1 1 0.081 0.081 -134.530 1.000 1.000 258.912 C18H16O4 [M + H]+ C18H17O4+ CFTKDOICDIITEC InChI=1S/C18H16O4/c1-21-18-13-14(6-11-17(18)20)5-3-2-4-12-22-16-9-7-15(19)8-10-16/h2,4,6-11,13,19-20H,12H2,1H3 4-[(E)-5-(4-Hydroxyphenoxy)Pent-3-En-1-Ynyl]-2-Methoxyphenol COC1=C(C=CC(=C1)C#CC=CCOC2=CC=C(C=C2)O)O 3.700 73080615;11738011 COCONUT:(CNP0310704);SUPERNATURAL:(SN0044536);PUBCHEM:(73080615 11738011);LOTUS:(Q104956956 Q104956957);PUBMED:(null) 271581250 297.113 504 8.395 731127100982924113 731117743687744586 4808 +1 1 0.014 0.014 -384.422 1.000 1.000 128.560 C29H30O7 [M + H]+ C29H31O7+ MIDUEUUPZGMNSE InChI=1S/C29H30O7/c1-16(2)7-12-21-26-22(13-14-29(5,6)36-26)28-25(27(21)34-18(4)31)23(32)15-24(35-28)19-8-10-20(11-9-19)33-17(3)30/h7-11,13-14,24H,12,15H2,1-6H3 4-[5-(acetyloxy)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4-oxo-2H,3H,4H,8H-pyrano[2,3-f]chromen-2-yl]phenyl acetate CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC(CC2=O)C4=CC=C(C=C4)OC(=O)C)OC(=O)C)C 5.300 162989481;162989482 COCONUT:(CNP0262378);SUPERNATURAL:(SN0226323);PUBCHEM:(162989481 162989482) 3145730 491.207 504 8.397 731127222370277297 731117743729687630 4809 +1 1 0.587 0.908 -71.026 1.000 0.992 72.660 C16H11NO3 [M + H]+ C16H12NO3+ KBGNBPGXVKPRQI InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19) Piperolactam A COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O 3.000 3081016 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033060);BloodExposome:(3081016);SUPERNATURAL:(SN0180885);MESH:(3081016);FooDB:(FDB011053);PUBCHEM:(3081016);GNPS:(CCMSLIB00000851803);COCONUT:(CNP0194478);CHEBI:(174488);DSSTox:(DTXSID90150083);LOTUS:(Q72443757);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KBGNBPGXVKPRQI-UHFFFAOYSA-N) 138301935742 266.082 504 8.399 731127161305404722 731117743771630674 4810 +1 1 0.272 0.272 -125.436 0.996 0.990 62.539 C24H20N2O4 [M + H]+ C24H21N2O4+ LAUDWSQEGSJBJS InChI=1S/C24H20N2O4/c27-21(17-7-3-1-4-8-17)15-26-24(30)20-13-11-18(12-14-20)22(28)16-25-23(29)19-9-5-2-6-10-19/h1-14H,15-16H2,(H,25,29)(H,26,30) 4-(2-benzamidoacetyl)-N-phenacylbenzamide C1=CC=C(C=C1)C(=O)CNC(=O)C2=CC=C(C=C2)C(=O)CNC(=O)C3=CC=CC=C3 3.300 12266189 PUBCHEM:(12266189) 2 401.150 504 8.399 731127231614523411 731117743813573718 4811 +1 1 0.019 0.019 -471.220 0.934 0.833 36.302 C29H33ClN4O5 [M + H]+ C29H34ClN4O5+ QYYVMMASIDDUKI InChI=1S/C29H33ClN4O5/c30-26-15-14-25(20-33-26)27(35)31-17-9-19-34(29(37)39-22-24-12-5-2-6-13-24)18-8-7-16-32-28(36)38-21-23-10-3-1-4-11-23/h1-6,10-15,20H,7-9,16-19,21-22H2,(H,31,35)(H,32,36) [4-(Benzyloxycarbonyl-{3-[(6-chloro-pyridine-3-carbonyl)-amino]-propyl}-amino)-butyl]-carbamic acid benzyl ester C1=CC=C(C=C1)COC(=O)NCCCCN(CCCNC(=O)C2=CN=C(C=C2)Cl)C(=O)OCC3=CC=CC=C3 4.800 86688849 PUBCHEM:(86688849) 2 553.222 505 8.414 731127082905473769 731117743855516762 4812 +1 1 0.850 0.850 -85.773 1.000 0.093 94.296 C18H19NO3 [M + H]+ C18H20NO3+ QSHSRHRDAVWDHM InChI=1S/C18H19NO3/c1-22-17-13-15(7-9-16(17)20)8-10-18(21)19-12-11-14-5-3-2-4-6-14/h2-10,13,20H,11-12H2,1H3,(H,19,21) 3-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)prop-2-enamide COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=CC=C2)O 3.297 134186868;66641426;11162295 COCONUT:(CNP0182808);BloodExposome:(66641426);SUPERNATURAL:(SN0313874);PUBCHEM:(134186868 66641426 11162295);LOTUS:(Q105227006 Q27264835);PUBMED:(null) 275775554 298.145 505 8.416 731127105261114227 731117743931014242 4814 +1 1 0.223 0.223 -208.853 1.000 1.000 55.008 C19H25NO6 [M + H]+ C19H26NO6+ JGAJQQWPNDCGIR InChI=1S/C19H25NO6/c1-23-15-11-14(12-16(24-2)19(15)25-3)7-8-18(22)26-13-17(21)20-9-5-4-6-10-20/h7-8,11-12H,4-6,9-10,13H2,1-3H3 (2-Oxo-2-piperidin-1-ylethyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC(=O)N2CCCCC2 2.500 4241714;6046278 PUBCHEM:(4241714 6046278) 2 364.176 505 8.416 731127237683681388 731117743893265502 4813 +1 1 0.058 0.058 -291.153 0.137 0.294 6.325 C27H40BrN5O9 [M + K]+ C27H40BrKN5O9+ GNTDHMNLBPOHHM InChI=1S/C27H40BrN5O9/c28-13-23(34)29-22-4-2-20(3-5-22)12-21-14-32(18-26(39)40)10-8-30(16-24(35)36)6-1-7-31(17-25(37)38)9-11-33(15-21)19-27(41)42/h2-5,21H,1,6-19H2,(H,29,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42) 6-(4-Bromoacetamidobenzyl)-1,4,8,11-tetraazacyclotetradecane-N,N',N'',N'''-tetraacetic acid C1CN(CCN(CC(CN(CCN(C1)CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=O)CBr)CC(=O)O)CC(=O)O -8.100 129469 MESH:(129469);PUBCHEM:(129469);DSSTox:(DTXSID00153343);PUBMED:(null) 137438953542 696.162 505 8.417 731127086613238517 731117744006511718 4815 +1 1 0.037 0.037 -550.318 1.000 0.809 39.535 C29H35N3O8 [M + Na]+ C29H35N3NaO8+ HBXMSJLNXYLVTA InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3 CC1=C(C(C(=C(N1)C)C(=O)OCCCCNCC(COC2=CC=CC=C2)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC 4.455 9850612;9915614;10053364;10099148;10257068 PUBCHEMANNOTATIONBIO:(null);MESH:(9915614);PUBCHEM:(9850612 9915614 10053364 10099148 10257068);DSSTox:(DTXSID00934694);PUBMED:(null) 137455730758 576.230 505 8.418 731127257795369228 731117744082009194 4817 +1 1 0.271 0.271 -312.965 1.000 0.487 26.159 C30H34N2O8 [M + Na]+ C30H34N2NaO8+ IHYYTKMUMGTVPD InChI=1S/C30H34N2O8/c1-34-23-14-18(12-21(31)28(23)38-5)10-11-27(33)32-22-13-19(15-24(35-2)29(22)39-6)8-9-20-16-25(36-3)30(40-7)26(17-20)37-4/h8-17H,31H2,1-7H3,(H,32,33) (E)-3-(3-amino-4,5-dimethoxyphenyl)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide COC1=CC(=CC(=C1OC)N)C=CC(=O)NC2=C(C(=CC(=C2)C=CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC 4.600 135359879;135359881 PUBCHEM:(135359879 135359881) 2 573.221 505 8.419 731127073136939717 731117744123952238 4819 +1 2 0.083 0.083 -348.899 0.322 0.099 33.963 C30H36O9 [M + K]+ C30H36KO9+ CKOFQKTUQVIIGD InChI=1S/C30H36O9/c1-36-26-11-17(4-6-24(26)34)8-20(14-31)21(15-32)9-18-10-22-23(16-33)29(39-30(22)28(12-18)38-3)19-5-7-25(35)27(13-19)37-2/h4-7,10-13,20-21,23,29,31-35H,8-9,14-16H2,1-3H3 Sesquipinsapol B COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC(CO)C(CC4=CC(=C(C=C4)O)OC)CO 3.100 101767126;162983990 COCONUT:(CNP0256425);SUPERNATURAL:(SN0048269);PUBCHEM:(101767126 162983990);LOTUS:(Q104962622);KNAPSACK:(CKOFQKTUQVIIGD-UHFFFAOYSA-N) 271581202 579.200 505 8.420 731127165453571384 731117744165895282 4820 +1 1 0.025 0.025 -207.674 0.998 1.000 48.196 C12H17F3N2O2 [M + H]+ C12H18F3N2O2+ CMDRRJSEACKRHY InChI=1S/C12H17F3N2O2/c1-18-6-3-4-17(5-7-19-2)12-10(14)8-9(13)11(15)16-12/h8H,3-7H2,1-2H3 3,5,6-trifluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)pyridin-2-amine COCCCN(CCOC)C1=NC(=C(C=C1F)F)F 2.000 114072470 PUBCHEM:(114072470) 2 279.132 505 8.421 731127135845979244 731117744249781370 4822 +1 1 0.035 0.035 -594.168 1.000 0.494 35.229 C30H34N2O8 [M + K]+ C30H34KN2O8+ PBNLNUDRWRYLFB InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3 1-[2,4-bis(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2 3.000 163023285 COCONUT:(CNP0300277);SUPERNATURAL:(SN0280923);PUBCHEM:(163023285) 3145730 589.195 505 8.422 731127103776330599 731117744291724414 4823 +1 1 0.280 0.280 -89.598 1.000 1.000 60.213 C11H8O4 [M + H]+ C11H9O4+ ILFXSWVYDSZVBC InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 6-methoxy-4-oxo-4H-chromene-3-carbaldehyde COC1=CC2=C(C=C1)OC=C(C2=O)C=O 1.200 688879 COCONUT:(CNP0193117);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0148595);PUBCHEM:(688879);DSSTox:(DTXSID30350989);PUBMED:(null) 137509208130 205.050 505 8.422 731127106150306685 731117744333667458 4824 +1 1 0.068 0.068 -406.902 1.000 0.998 57.086 C29H35N3O8 [M + H]+ C29H36N3O8+ HBXMSJLNXYLVTA InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3 CC1=C(C(C(=C(N1)C)C(=O)OCCCCNCC(COC2=CC=CC=C2)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC 4.455 9850612;9915614;10053364;10099148;10257068 PUBCHEMANNOTATIONBIO:(null);MESH:(9915614);PUBCHEM:(9850612 9915614 10053364 10099148 10257068);DSSTox:(DTXSID00934694);PUBMED:(null) 137455730758 554.248 505 8.423 731127168322475329 731117744371416198 4825 +1 1 0.051 0.051 -418.730 0.987 0.963 61.535 C28H31N5O7 [M + H]+ C28H32N5O7+ VQMOEWBSZILUIE InChI=1S/C28H31N5O7/c29-23(34)11-10-21(26(37)32-14-12-18(13-15-32)27(38)39)30-24(35)22(16-17-6-2-1-3-7-17)33-25(36)19-8-4-5-9-20(19)31-28(33)40/h1-9,18,21-22H,10-16H2,(H2,29,34)(H,30,35)(H,31,40)(H,38,39) 1-{4-carbamoyl-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanoyl}piperidine-4-carboxylic acid C1CN(CCC1C(=O)O)C(=O)C(CCC(=O)N)NC(=O)C(CC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4NC3=O 0.800 16403807;4838118 COCONUT:(CNP0281612);SUPERNATURAL:(SN0397348);PUBCHEM:(16403807 4838118) 3145730 550.231 505 8.423 731127154019898598 731117744413359242 4826 +1 1 0.020 0.020 -322.734 1.000 0.498 25.095 C30H32N2O8 [M + H]+ C30H33N2O8+ QRJRPWUABHMWAG InChI=1S/C30H32N2O8/c1-29(2,27(35)36)39-23-12-8-19(9-13-23)16-25(33)31-21-6-5-7-22(18-21)32-26(34)17-20-10-14-24(15-11-20)40-30(3,4)28(37)38/h5-15,18H,16-17H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38) 2-{4-[(3{2-[4-(1-Carboxy-1-methyl-ethoxy)-phenyl]-acetylamino}-phenylcarbamoyl)-methyl]-phenoxy}-2-methyl-propionic acid CC(C)(C(=O)O)OC1=CC=C(C=C1)CC(=O)NC2=CC(=CC=C2)NC(=O)CC3=CC=C(C=C3)OC(C)(C)C(=O)O 3.800 446603 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(446603) 16777218 549.224 506 8.425 731127175649924515 731117744493051026 4828 +1 1 0.076 0.076 -218.210 1.000 0.996 54.111 C14H13NO3 [M + H]+ C14H14NO3+ AHMVMWDNUHCKQY InChI=1S/C14H13NO3/c1-2-17-10-12-14(16)18-13(15-12)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3 (4Z)-4-(ethoxymethylidene)-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one CCOC=C1C(=O)OC(=N1)C=CC2=CC=CC=C2 2.500 6438578;73427322;59901757;125130 CHEBI:(58995);MESH:(6438578);PUBCHEM:(6438578 73427322 59901757 125130);DSSTox:(DTXSID401205083);PUBMED:(null) 137438953574 244.097 506 8.426 731127140031894670 731117744530799766 4829 +1 1 0.061 0.061 -310.348 0.993 0.953 21.682 C15H17NO4 [M + K]+ C15H17KNO4+ LOZCLZQFIQAZOT InChI=1S/C15H17NO4/c1-18-13-6-5-11(8-14(13)19-2)9-15(17)16-10-12-4-3-7-20-12/h3-8H,9-10H2,1-2H3,(H,16,17) 2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide COC1=C(C=C(C=C1)CC(=O)NCC2=CC=CO2)OC 1.700 720370 SUPERNATURAL:(SN0211490);PUBCHEM:(720370);PUBMED:(null) 1048642 314.080 506 8.429 731127171975714169 731117744572742810 4830 +1 1 0.043 0.043 -513.676 1.000 0.947 88.569 C33H43NO7 [M + H]+ C33H44NO7+ JNMJRVOWJVRALJ InChI=1S/C33H43NO7/c1-31-15-11-24(36)19-22(31)5-8-25-26(31)12-16-32(2)27(25)13-17-33(32,40)28(37)20-41-30(39)10-9-29(38)34-18-14-21-3-6-23(35)7-4-21/h3-4,6-7,19,25-27,35,40H,5,8-18,20H2,1-2H3,(H,34,38) 2-{1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-oxoethyl 3-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoate CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)COC(=O)CCC(=O)NCCC5=CC=C(C=C5)O)O)C 4.553 4271736;124900664;124900666;124900667;124900672;16401941;162923853;44665976 COCONUT:(CNP0193491);SUPERNATURAL:(SN0170180);PUBCHEM:(4271736 124900664 124900666 124900667 124900672 16401941 162923853 44665976) 3145730 566.312 506 8.429 731127180427236809 731117744614685854 4831 +1 1 0.202 0.202 -213.826 1.000 1.000 88.596 C17H16N2O4 [M + H]+ C17H17N2O4+ JZVUHIFFFNVMIN InChI=1S/C17H16N2O4/c20-16(19-11-14-2-1-9-18-10-14)8-5-13-3-6-15(7-4-13)23-12-17(21)22/h1-10H,11-12H2,(H,19,20)(H,21,22) 2-[4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]phenoxy]acetate C1=CC(=CN=C1)CNC(=O)C=CC2=CC=C(C=C2)OCC(=O)O 1.600 18473805;18473806;70155097 MESH:(18473806);PUBCHEM:(18473805 18473806 70155097);PUBMED 70 313.119 506 8.431 731127182046238165 731117744660823202 4832 +1 1 0.125 0.125 -213.629 1.000 1.000 121.684 C15H17NO4 [M + Na]+ C15H17NNaO4+ OCBLUPJLUUEJLO InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3 2-[(R)-alpha-Cyanobenzyl]malonic acid diethyl ester CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC 2.300 658508;1811953;1811954 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(658508 1811953 1811954);DSSTox:(DTXSID20349726);PUBMED:(null) 137506062402 298.106 506 8.434 731127115511993324 731117744698571942 4833 +1 1 0.648 0.648 -190.933 1.000 1.000 61.883 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 506 8.438 731127182511805920 731117744748903594 4834 +1 1 0.073 0.073 -288.408 0.549 0.559 56.181 C31H35NO8 [M + H]+ C31H36NO8+ WFTSLCCZOFNUCF InChI=1S/C31H35NO8/c1-7-39-30(34)25-17(3)32-22-16-21(18-10-9-11-20(14-18)36-4)27(31(35)40-8-2)29(33)28(22)26(25)19-12-13-23(37-5)24(15-19)38-6/h9-15,21,26-28H,7-8,16H2,1-6H3 diethyl (4R,6S,7R)-4-(3,4-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate CCOC(=O)C1C(CC2=NC(=C(C(C2C1=O)C3=CC(=C(C=C3)OC)OC)C(=O)OCC)C)C4=CC(=CC=C4)OC 4.100 9524864;9524862;9524867;9524868 PUBCHEM:(9524864 9524862 9524867 9524868) 2 550.245 507 8.442 731127118276039693 731117744790846638 4835 +1 1 0.061 0.142 -303.601 0.994 0.663 70.774 C16H21NO5 [M + Na]+ C16H21NNaO5+ MHFGOMQNFJVNKY InChI=1S/C16H21NO5/c1-11-10-17(6-7-22-11)15(18)5-4-12-8-13(20-2)16(19)14(9-12)21-3/h4-5,8-9,11,19H,6-7,10H2,1-3H3 Morpholine, 4-(3,5-dimethoxy-4-hydroxycinnamoyl)-2-methyl- CC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)O)OC 1.500 6444743 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6444743) 67108866 330.132 507 8.443 731127189373687358 731117744828595378 4836 +1 1 0.591 0.591 -66.498 1.000 0.998 154.380 C18H21NO3 [M + H]+ C18H22NO3+ RUXALYXWBMBHLF InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,6-dien-1-one C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 3.777 129858384;85321823;131752413;10935441 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217724);HMDB:(HMDB0038647);SUPERNATURAL:(SN0335920);FooDB:(FDB018042);PUBCHEM:(129858384 85321823 131752413 10935441);DSSTox:(DTXSID901152754);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138029301834 300.160 507 8.445 731127138446447736 731117744870538422 4837 +1 2 0.035 0.035 -252.297 0.012 0.006 11.611 C10H14N6O5 [M + H]+ C10H15N6O5+ FNXPTCITVCRFRK InChI=1S/C10H14N6O5/c11-9-14-6-3(7(20)15-9)13-10(12)16(6)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H2,12,13)(H3,11,14,15,20) 2,8-diamino-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2N)O)O)O -2.546 136663957;136824017;136824018;135454023;135518164;136104503;136235778;136257794;136315805;135915889;135915890;135941134;135984420;139025201;139302518 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247416);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(135518164 136315805 135454023);MESH:(135454023 135518164 136315805);PUBCHEM:(136663957 136824017 136824018 135454023 135518164 136104503 136235778 136257794 136315805 135915889 135915890 135941134 135984420 139025201 139302518);DSSTox:(DTXSID10959515);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137560588366 299.109 507 8.452 731127117273601027 731117744950230206 4839 +1 1 0.298 0.298 -188.560 0.692 0.896 72.259 C16H21NO3 [M + H]+ C16H22NO3+ SYHGEUNFJIGTRX InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3 CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3 3.300 53393959;76973732;20111961;29416262;29416265 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0468145);NORMAN:(NS00008153);HMDB:(HMDB0254640);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(20111961);SUPERNATURAL:(SN0358599);HSDB:(687603-66-3);MESH:(20111961);PUBCHEM:(53393959 76973732 20111961 29416262 29416265);DSSTox:(DTXSID00947522 DTXSID30693949 DTXSID90897461);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996750 276.160 507 8.452 731127176321013179 731117744987978946 4840 +1 1 0.256 0.256 -77.130 1.000 1.000 283.627 C15H18O4 [M + H]+ C15H19O4+ PNMKDWVKEBNNFG InChI=1S/C15H18O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h9-14,16-17H,1-5H2 9Alpha-Hydroxyzaluzalin C C=C1C2CC(C(=C)C2C3C(CC1O)C(=C)C(=O)O3)O 0.200 21629858;163094294;101938089;76308775;73814574 COCONUT:(CNP0415437);TeroMol:(TKC132344 TKC132345 TKC030415);SUPERNATURAL:(SN0290236);PUBCHEM:(21629858 163094294 101938089 76308775 73814574);LOTUS:(Q105212039 Q105212036 Q105212035);PUBMED:(null);KNAPSACK:(PNMKDWVKEBNNFG-UHFFFAOYSA-N) 279969874 263.128 507 8.453 731127196579501708 731117745029921990 4841 +1 1 0.069 0.069 -220.958 1.000 1.000 111.576 C17H27N [M + H]+ C17H28N+ JVYTXGYBNLKTIK InChI=1S/C17H27N/c1-14(2)8-7-11-17(5,18-6)16(4)12-9-15(3)10-13-16/h8-9H,7,10-13H2,1-5H3 CC1=CCC(CC1)(C)C(C)(CCC=C(C)C)[N+]#[C-] 0.000 SUPERNATURAL:(SN0176781) 1048576 246.222 507 8.457 731127177155679683 731117745109613774 4843 +1 1 0.661 0.875 -45.907 1.000 1.000 168.428 C15H16O2 [M + H]+ C15H17O2+ WDYVHMKJEFMFGL InChI=1S/C15H16O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,12-14H,2-4,7H2,1H3 6-methyl-3,9-dimethylidene-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-2-one CC1=C2C=CC(=C)C2C3C(CC1)C(=C)C(=O)O3 2.300 163078363;101625602 COCONUT:(CNP0381784);TeroMol:(TKC035424);SUPERNATURAL:(SN0407731);PUBCHEM:(163078363 101625602);LOTUS:(Q105302765) 279969794 229.123 507 8.457 731127144503022745 731117745147362514 4844 +1 1 0.347 0.347 -270.443 1.000 1.000 95.425 C21H27NO4 [M + H]+ C21H28NO4+ YANLHWHHTGIJFK InChI=1S/C21H27NO4/c1-2-3-4-16(6-8-21(24)22-11-9-18(23)10-12-22)13-17-5-7-19-20(14-17)26-15-25-19/h5-8,13-14,18,23H,2-4,9-12,15H2,1H3 (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one CCCCC(=CC1=CC2=C(C=C1)OCO2)C=CC(=O)N3CCC(CC3)O 4.300 44565530 PUBCHEM:(44565530);PUBMED:(null) 66 358.202 507 8.458 731127209481180924 731117745185111254 4845 +1 1 0.463 0.463 -78.799 1.000 1.000 251.534 C20H22O5 [M + H]+ C20H23O5+ JPDORDSJPIKURD InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3 Odoratisol D CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C 3.900 53360432;58271395;102260957;102260958;102260959;10088741;25128543;10450045;13844298;13844299;13844300;13844301;11078392;11256357;11537446;11573701;122389430;158982296 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0150015);HMDB:(HMDB0030859);CHEBI:(175347);SUPERNATURAL:(SN0171481);MESH:(11078392 11573701 13844298 13844299 53360432);FooDB:(FDB018400);PUBCHEM:(53360432 58271395 102260957 102260958 102260959 10088741 25128543 10450045 13844298 13844299 13844300 13844301 11078392 11256357 11537446 11573701 122389430 158982296);DSSTox:(DTXSID001120689 DTXSID801316321);LOTUS:(Q105132675 Q104399456 Q105132673 Q105132674 Q104399509 Q105132672 Q105132669 Q105132676 Q105132670);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JPDORDSJPIKURD-UHFFFAOYSA-N) 138297737342 343.155 507 8.458 731127125486048316 731117745231248602 4846 +1 1 0.437 0.437 -128.155 1.000 0.999 70.161 C14H17NO [M + H]+ C14H18NO+ KNOXUMZPTHELAO InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2 3-phenyl-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2=CC=CC=C2 3.002 764160;1551291;223147 COCONUT:(CNP0145231);CHEBI:(157738);SUPERNATURAL:(SN0190437);PUBCHEM:(764160 1551291 223147);LOTUS:(Q105143500 Q63409310);PUBMED:(null) 271581282 216.139 507 8.458 731127158495220999 731117745268997342 4847 +1 1 0.642 0.874 -143.090 1.000 1.000 55.472 C14H17NO2 [M + H]+ C14H18NO2+ JYEDISZKFNNREA InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3 3-(4-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=CC=C(C=C1)C=CC(=O)N2CCCC2 2.539 773629;773630 COCONUT:(CNP0169357);SUPERNATURAL:(SN0178486);PUBCHEM:(773629 773630);LOTUS:(Q105136948 Q105136947 Q105136946);GNPS:(CCMSLIB00000853011);PUBMED:(null) 271585346 232.134 508 8.458 731127125691569223 731117745310940386 4848 +1 1 0.119 0.119 -278.960 0.985 0.731 37.071 C16H21NO3 [M + Na]+ C16H21NNaO3+ BNZAMEQYBNDOMC InChI=1S/C16H21NO3/c1-16(2,20)12-17-15(19)11-7-6-10-14(18)13-8-4-3-5-9-13/h3-11,14,18,20H,12H2,1-2H3,(H,17,19) (E,E)-6-Hydroxy-N-(2-hydroxy-2-methylpropyl)-6-phenyl-2,4-hexadienamide CC(C)(CNC(=O)C=CC=CC(C1=CC=CC=C1)O)O 1.400 6449392 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6449392) 67108866 298.142 508 8.459 731127160265217307 731117745348689126 4849 +1 1 0.048 0.048 -456.099 1.000 1.000 63.869 C18H23NO5 [M + H]+ C18H24NO5+ JIFCUHLDAWXNNS InChI=1S/C18H23NO5/c1-4-15-12-19(9-10-23-15)18(21)8-6-14-5-7-16(24-13(2)20)17(11-14)22-3/h5-8,11,15H,4,9-10,12H2,1-3H3 Morpholine, 2-ethyl-4-(4-hydroxy-3-methoxycinnamoyl)-, acetate CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC 2.100 6445050 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445050) 67108866 334.166 508 8.460 731127126597538891 731117745390632170 4850 +1 1 0.340 0.340 -296.293 1.000 0.998 155.038 C23H31NO2 [M + H]+ C23H32NO2+ KQYDZTUSKUWWMV InChI=1S/C23H31NO2/c1-5-25-23-15-20-19(11-12-24(4)21(20)13-17(2)3)14-22(23)26-16-18-9-7-6-8-10-18/h6-10,14-15,17,21H,5,11-13,16H2,1-4H3 CCOC1=C(C=C2CCN(C(C2=C1)CC(C)C)C)OCC3=CC=CC=C3 5.300 7055245;7055246;7055247;7055248;3282870;2752238 COCONUT:(CNP0453776);SUPERNATURAL:(SN0193024);PUBCHEM:(7055245 7055246 7055247 7055248 3282870 2752238) 3145730 354.243 508 8.460 731127174207083926 731117745428380910 4851 +1 1 0.729 0.906 -94.542 1.000 0.989 67.077 C14H19NO2 [M + H]+ C14H20NO2+ CNLSXQXZRHSVPD InChI=1S/C14H19NO2/c1-11(2)10-14(16)15-9-8-12-4-6-13(17-3)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,15,16) N-[2-(4-methoxyphenyl)ethyl]-3-methylbut-2-enamide CC(=CC(=O)NCCC1=CC=C(C=C1)OC)C 2.900 26176666 COCONUT:(CNP0318504);SUPERNATURAL:(SN0050587);PUBCHEM:(26176666);DSSTox:(DTXSID90649826);PUBMED:(null) 137442099266 234.149 508 8.460 731127210462648071 731117745470323954 4852 +1 1 0.307 0.307 -175.039 1.000 0.999 84.518 C16H19NO3 [M + H]+ C16H20NO3+ XZTCTKKANUDQCW InChI=1S/C16H19NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h2,6-8,11H,1,3-5,9-10,12H2 45-Dihydropiperyline C1CCN(C1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3 2.700 85433734;12073743 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0366352);HMDB:(HMDB0038834);CHEBI:(173943);SUPERNATURAL:(SN0444464);FooDB:(FDB018269);PUBCHEM:(85433734 12073743);DSSTox:(DTXSID301318972);LOTUS:(Q104201490 Q76422670);PUBCHEMANNOTATIONDRUG:(null) 138297737258 274.144 508 8.461 731127155127194865 731117745508072694 4853 +1 1 0.145 0.145 -73.199 1.000 1.000 173.223 C15H24O [M - H2O + H]+ C15H23+ VMTKSTKUXUTCLL InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,16H,7-11H2,2-5H3 CC1=C(C(CCC1)(C)C)CCC(C)(C#C)O 3.100 1551451;1755742;223682 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247843);BloodExposome:(1551451);PUBCHEM:(1551451 1755742 223682);DSSTox:(DTXSID20279175);PUBMED:(null) 137459925066 203.180 508 8.462 731127145446741169 731117745550015738 4854 +1 1 0.091 0.091 -421.000 1.000 1.000 40.816 C18H23NO5 [M + Na]+ C18H23NNaO5+ HSYRPXCJJXOCKE InChI=1S/C18H23NO5/c1-2-23-17(21)12-16(20)15-8-10-19(11-9-15)18(22)24-13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3 Benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate CCOC(=O)CC(=O)C1CCN(CC1)C(=O)OCC2=CC=CC=C2 2.200 10449485 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(10449485);DSSTox:(DTXSID10440155) 137506062338 356.147 508 8.463 731127158973371664 731117745587764478 4855 +1 1 0.112 0.112 -393.627 0.996 0.373 92.994 C33H47NO8 [M + H]+ C33H48NO8+ UFGLSVVHNMEDJK InChI=1S/C33H47NO8/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-40-31(37)25-41-32(38)28(22-27-19-20-29(35)30(36)23-27)34-33(39)42-24-26-17-14-13-15-18-26/h13-15,17-20,23,28,35-36H,2-12,16,21-22,24-25H2,1H3,(H,34,39) (2-oxo-2-tetradecoxyethyl) (2S)-3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate CCCCCCCCCCCCCCOC(=O)COC(=O)C(CC1=CC(=C(C=C1)O)O)NC(=O)OCC2=CC=CC=C2 9.200 22752928;149434265 PUBCHEM:(22752928 149434265) 2 586.339 508 8.463 731127174068671876 731117745625513218 4856 +1 2 0.026 0.026 -462.903 0.134 0.761 87.356 C34H32N6O6 [M + H]+ C34H33N6O6+ DMPXHEMGDYKSFL InChI=1S/C34H32N6O6/c1-21(41)31(33(43)35-25-11-7-5-8-12-25)39-37-27-17-15-23(19-29(27)45-3)24-16-18-28(30(20-24)46-4)38-40-32(22(2)42)34(44)36-26-13-9-6-10-14-26/h5-20,31-32H,1-4H3,(H,35,43)(H,36,44) (2R)-2-[[4-[4-[[(2S)-1-anilino-1,3-dioxobutan-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-oxo-N-phenylbutanamide CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)OC)OC 6.700 96570854;98048389;98048391;110869 NORMAN:(NS00047935);PUBCHEM:(96570854 98048389 98048391 110869);DSSTox:(DTXSID60863890) 137439215618 621.245 508 8.469 731127306117946054 731117745667456262 4857 +1 1 0.085 0.085 -519.139 1.000 1.000 110.087 C29H31NO8 [M + H]+ C29H32NO8+ GSDVCWPJFFHRKK InChI=1S/C29H31NO8/c1-33-27-23-17(11-21-26(27)38-14-37-21)22(15-8-9-19-20(10-15)36-13-35-19)24(18-12-34-29(32)25(18)23)28(31)30-16-6-4-2-3-5-7-16/h8-11,16,18,22,24-25H,2-7,12-14H2,1H3,(H,30,31) 8-(2H-1,3-benzodioxol-5-yl)-N-cycloheptyl-16-methoxy-3-oxo-4,12,14-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1(16),9,11(15)-triene-7-carboximidic acid COC1=C2C3C(COC3=O)C(C(C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6)C(=O)NC7CCCCCC7 4.500 78071583;71451062 COCONUT:(CNP0079407);SUPERNATURAL:(SN0113907);PUBCHEM:(78071583 71451062);PUBMED:(null) 3145794 522.213 508 8.471 731127187809211955 731117745705205002 4858 +1 1 0.055 0.070 -441.072 0.997 0.333 143.157 C33H45NO7 [M + H]+ C33H46NO7+ KGCMWLBLWOQEPL InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(40-4)33-21-15-20-22(39-3)16-32(37,26(30(33)34)27(36)29(31)33)25(21)28(20)41-24(35)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,36-37H,5,13-18H2,1-4H3 Leueantine D CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)O)OC)COC 2.600 42615211;101235459;21626067;162957669;162957670;11071849;73813008 COCONUT:(CNP0228608);TeroMol:(TKC179349 TKC179347 TKC179348);SUPERNATURAL:(SN0184708);PUBCHEM:(42615211 101235459 21626067 162957669 162957670 11071849 73813008);LOTUS:(Q105140683 Q105140682);KNAPSACK:(KGCMWLBLWOQEPL-UHFFFAOYSA-N) 279969810 568.328 508 8.473 731127168892900684 731117745747148046 4859 +1 2 0.081 0.081 -385.417 0.194 0.249 57.321 C33H36N6O5 [M + H]+ C33H37N6O5+ SXPUZMXHGHCZEG InChI=1S/C33H36N6O5/c1-33(2,3)23-11-8-21(9-12-23)30(41)36-26-7-5-6-24(25(26)20-40)27-18-28(32(43)38(4)37-27)35-29-13-10-22(19-34-29)31(42)39-14-16-44-17-15-39/h5-13,18-19,40H,14-17,20H2,1-4H3,(H,34,35)(H,36,41) 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2CO)C3=NN(C(=O)C(=C3)NC4=NC=C(C=C4)C(=O)N5CCOCC5)C 3.700 67995847 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(67995847) 16777218 597.281 509 8.476 731127877524761494 731117745789091090 4860 +1 1 0.029 0.029 -487.853 1.000 0.997 68.013 C31H34N2O8 [M + H]+ C31H35N2O8+ VMPLYMUPAYZMTF InChI=1S/C31H34N2O8/c1-33-23(19-35)29(39)27(31(33)41)25(37)17-9-5-3-7-13-21-15-11-10-14-20(21)12-6-2-4-8-16-24(36)26-28(38)22(18-34)32-30(26)40/h2-9,11-13,15-17,20-23,34-37H,10,14,18-19H2,1H3,(H,32,40) 3-[1-hydroxy-7-(6-{7-hydroxy-7-[5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trien-1-yl}cyclohex-2-en-1-yl)hepta-2,4,6-trien-1-ylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione CN1C(C(=O)C(=C(C=CC=CC=CC2C=CCCC2C=CC=CC=CC(=C3C(=O)C(NC3=O)CO)O)O)C1=O)CO 4.700 163029753;163188743 COCONUT:(CNP0308048);SUPERNATURAL:(SN0394344);PUBCHEM:(163029753 163188743);LOTUS:(Q104667618) 271581186 563.240 509 8.476 731127196524975745 731117745826839830 4861 +1 2 0.071 0.071 -224.670 0.095 0.038 58.937 C17H24N2O4 [M + H]+ C17H25N2O4+ NQZSAFFXYZXXIW InChI=1S/C17H24N2O4/c1-2-11-22-14-5-7-15(8-6-14)23-12-16(20)18-9-10-19-17(21)13-3-4-13/h5-8,13H,2-4,9-12H2,1H3,(H,18,20)(H,19,21) N-[2-[[2-(4-propoxyphenoxy)acetyl]amino]ethyl]cyclopropanecarboxamide CCCOC1=CC=C(C=C1)OCC(=O)NCCNC(=O)C2CC2 1.900 51152981 PUBCHEM:(51152981) 2 321.181 509 8.477 731127308076686046 731117745864588570 4862 +1 1 0.349 0.349 -247.387 1.000 0.999 87.401 C17H23NO5 [M + H]+ C17H24NO5+ VHIQIWNMJNROCC InChI=1S/C17H23NO5/c1-12-11-18(7-8-23-12)16(19)6-5-13-9-14(20-2)17(22-4)15(10-13)21-3/h5-6,9-10,12H,7-8,11H2,1-4H3 N-(3,4,5-Trimethoxycinnamoyl)-3-methylmorpholine CC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC 1.800 6437893 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6437893) 67108866 322.166 509 8.483 731127213235083037 731117745944280354 4864 +1 1 0.060 0.060 -249.221 1.000 1.000 42.718 C15H20N2O4 [M + H]+ C15H21N2O4+ PTGBWIVGNSIJPB InChI=1S/C15H20N2O4/c1-2-21-13-5-3-11(4-6-13)9-16-15(20)17-8-7-12(10-17)14(18)19/h3-6,12H,2,7-10H2,1H3,(H,16,20)(H,18,19) 1-[(4-Ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid CCOC1=CC=C(C=C1)CNC(=O)N2CCC(C2)C(=O)O 1.000 121998386 PUBCHEM:(121998386) 2 293.150 509 8.485 731127198072673943 731117745986223398 4865 +1 1 0.245 0.245 -163.274 1.000 1.000 195.649 C12H12O4 [M + H]+ C12H13O4+ KVRKWGMQOATVAE InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3 7,8-dimethoxy-4-methyl-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2OC)OC 1.800 390797 COCONUT:(CNP0345179);PUBCHEM:(390797);PUBMED:(null) 2097218 221.081 509 8.488 731127171313014125 731117746023972138 4866 +1 1 0.043 0.043 -641.820 1.000 1.000 141.721 C33H47NO6 [M + H]+ C33H48NO6+ YLDXDJDYDUJIIP InChI=1S/C33H47NO6/c1-31-16-12-24(35)20-23(31)8-9-25-26(31)13-17-32(2)27(25)14-18-33(32,39)28(36)21-40-30(38)11-10-29(37)34-19-15-22-6-4-3-5-7-22/h6,20,25-27,39H,3-5,7-19,21H2,1-2H3,(H,34,37) 2-{1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-oxoethyl 3-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)COC(=O)CCC(=O)NCCC5=CCCCC5)O)C 5.293 124900830;124900832;16405763;124488815;124488816;162986693;162986694;99569588;73256109;133549034 COCONUT:(CNP0259290);SUPERNATURAL:(SN0453407);PUBCHEM:(124900830 124900832 16405763 124488815 124488816 162986693 162986694 99569588 73256109 133549034) 3145730 554.348 509 8.488 731127291773426142 731117746065915182 4867 +1 1 0.991 0.991 -9.326 1.000 0.936 49.503 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.145 509 8.489 731127171279459683 731117746099469618 4868 +1 1 0.519 0.519 -194.401 1.000 0.998 111.482 C16H19NO5 [M + H]+ C16H20NO5+ KEZQPEQTIXBYKJ InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC 2.100 72168694;12314019 COCONUT:(CNP0299131);SUPERNATURAL:(SN0183833);PUBCHEM:(72168694 12314019);LOTUS:(Q105140271) 271581186 306.134 509 8.491 731127176258098609 731117746141412662 4869 +1 1 0.486 0.486 -286.722 1.000 1.000 31.714 C16H19NO5 [M + Na]+ C16H19NNaO5+ NLDFRYFDOLAMCA InChI=1S/C16H19NO5/c1-12(18)22-14-5-3-13(11-15(14)20-2)4-6-16(19)17-7-9-21-10-8-17/h3-6,11H,7-10H2,1-2H3 [2-Methoxy-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl] acetate CC(=O)OC1=C(C=C(C=C1)C=CC(=O)N2CCOCC2)OC 1.200 6444744;204534 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6444744 204534) 67108866 328.116 509 8.491 731127182759269862 731117746179161402 4870 +1 4 0.106 0.106 -316.584 0.023 0.066 25.729 C19H12FN3O3 [M + K]+ C19H12FKN3O3+ NVBAPBSQOOUOPA InChI=1S/C19H12FN3O3/c20-14-6-2-4-8-16(14)23-18(25)13(17(24)22-19(23)26)9-11-10-21-15-7-3-1-5-12(11)15/h1-10,25H,(H,22,24,26) 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-indol-3-ylidenemethyl]pyrimidine-2,4-dione C1=CC=C2C(=C1)C(=CC3=C(N(C(=O)NC3=O)C4=CC=CC=C4F)O)C=N2 2.000 136889985;135451179;703494 CHEBI:(149816);PUBCHEM:(136889985 135451179 703494);PUBMED 98 388.049 510 8.495 731127183807845886 731117746216910142 4871 +1 1 0.043 0.043 -221.764 1.000 0.999 130.040 C17H21NO2 [M + H]+ C17H22NO2+ FYSYNTKLUNOCQR InChI=1S/C17H21NO2/c1-18-12-11-17(14-7-3-2-4-8-14)20-16-10-6-5-9-15(16)13-19/h2-10,17-19H,11-13H2,1H3 2-Hydroxymethyl Atomoxetiene CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2CO 2.500 9881925;70257798 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00116453);PUBCHEM:(9881925 70257798);DSSTox:(DTXSID80432320);PUBCHEMANNOTATIONDRUG:(null) 137489547266 272.165 510 8.495 731127263679977796 731117746258853186 4872 +1 5 0.138 0.138 -176.742 0.011 0.003 25.232 C18H11NO4 [M + H]+ C18H12NO4+ WLXLLQQGGGHOMA InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)17(20)16-14-9(4-5-19-16)6-13-18(15(11)14)23-8-22-13/h2-7H,8H2,1H3 Oxoxylopin COC1=CC2=C(C=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O 3.400 21768942;97622 COCONUT:(CNP0286528);HMDB:(HMDB0302035);SUPERNATURAL:(SN0413816);FooDB:(FDB001777);PUBCHEM:(21768942 97622);DSSTox:(DTXSID20946532);LOTUS:(Q27282808);PUBMED:(null);KNAPSACK:(WLXLLQQGGGHOMA-UHFFFAOYSA-N) 138247405658 306.077 510 8.496 731127187620468272 731117746296601926 4873 +1 1 0.049 0.099 -337.479 0.997 0.870 53.576 C19H26N2O2 [M + H]+ C19H27N2O2+ IFSIROBDRKAELH InChI=1S/C19H26N2O2/c1-2-14-13-21(19(23)15-6-4-3-5-7-15)11-10-16(14)12-18(22)20-17-8-9-17/h3-7,14,16-17H,2,8-13H2,1H3,(H,20,22) CCC1CN(CCC1CC(=O)NC2CC2)C(=O)C3=CC=CC=C3 2.700 163136760;73148942;11942744 COCONUT:(CNP0449538);PUBCHEM:(163136760 73148942 11942744) 2097154 315.208 510 8.497 731127264594336080 731117746334350666 4874 +1 1 0.109 0.109 -266.663 0.998 0.892 48.496 C17H12ClN3O6 [M + H]+ C17H13ClN3O6+ GGMYCROGBQGYII InChI=1S/C17H12ClN3O6/c1-26-16-8-13-10(7-14(16)21(24)25)15(4-5-19-13)27-9-2-3-12(11(18)6-9)20-17(22)23/h2-8,20H,1H3,(H,22,23) [2-Chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]carbamic acid COC1=CC2=NC=CC(=C2C=C1[N+](=O)[O-])OC3=CC(=C(C=C3)NC(=O)O)Cl 3.400 155172672 PUBCHEM:(155172672) 2 390.049 510 8.498 731127183640073713 731117746372099406 4875 +1 1 0.029 0.029 -307.744 0.996 0.385 24.861 C16H18N2O6S [M + K]+ C16H18KN2O6S+ JAMKKHBARFOEDV InChI=1S/C16H18N2O6S/c1-18(2)25(21,22)14-7-5-12(6-8-14)16(20)24-11-15(19)17-10-13-4-3-9-23-13/h3-9H,10-11H2,1-2H3,(H,17,19) 4-(Dimethylsulfamoyl)benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)NCC2=CC=CO2 0.900 2428192 CHEBI:(109004);PUBCHEM:(2428192);PUBMED:(null) 98 405.051 510 8.502 731127184889976328 731117746489539930 4878 +1 1 0.033 0.033 -228.121 1.000 1.000 91.421 C13H19NO3 [M + H]+ C13H20NO3+ APYAPSPMAOAUDX InChI=1S/C13H19NO3/c1-3-4-7-17-12-6-5-11(8-10(12)2)9-13(15)14-16/h5-6,8,16H,3-4,7,9H2,1-2H3,(H,14,15) 2-(4-Butoxy-m-tolyl)acetohydroxamic acid CCCCOC1=C(C=C(C=C1)CC(=O)NO)C 2.200 16856 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16856);DSSTox:(DTXSID20946052) 137506062338 238.144 510 8.502 731127201876907716 731117746531482974 4879 +1 1 0.069 0.069 -208.908 1.000 0.767 33.051 C17H18N2O7S [M + K]+ C17H18KN2O7S+ UZLLLHMMPMJCCC InChI=1S/C17H18N2O7S/c1-24-12-5-8-15(25-2)14(9-12)17(21)26-10-16(20)19-11-3-6-13(7-4-11)27(18,22)23/h3-9H,10H2,1-2H3,(H,19,20)(H2,18,22,23) [2-Oxo-2-(4-sulfamoylanilino)ethyl] 2,5-dimethoxybenzoate COC1=CC(=C(C=C1)OC)C(=O)OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N 1.200 7486912 PUBCHEM:(7486912) 2 433.046 510 8.502 731127213876811560 731117746573426018 4880 +1 1 0.023 0.033 -283.000 1.000 1.000 51.617 C25H39NO7 [M + H]+ C25H40NO7+ UYLHWZRMCFINCY InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)31-4)25(21(24)26,33-12-32-23)20(28)19(22)24/h13-21,27-28H,5-12H2,1-4H3 14-ethyl-4,6-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosane-19,21-diol CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)O)O)COC -0.200 162894891;162894892 COCONUT:(CNP0162219);TeroMol:(TKC169145);SUPERNATURAL:(SN0383501);PUBCHEM:(162894891 162894892);LOTUS:(Q105281615) 279969794 466.281 510 8.502 731127187490444829 731117746611174758 4881 +1 1 0.005 0.006 -567.991 1.000 0.282 58.293 C16H16NO4 [M + H]+ C16H17NO4+ XBNWWABCFAGRJY InChI=1S/C16H16NO4/c1-16(2,3)13-8-11(9-14(18)15(13)19)10-5-4-6-12(7-10)17(20)21/h4-9,18H,1-3H3 [1-(3-Nitrophenyl)-3-hydroxy-4-oxo-5-tert-butyl-2,5-cyclohexadienyl]radical CC(C)(C)C1=C(C(=CC(=C1)C2=CC(=CC=C2)[N+](=O)[O-])O)[O] 4.300 102158054 PUBCHEM:(102158054) 2 287.116 510 8.503 731127191953184330 731117746653117802 4882 +1 2 0.028 0.028 -99.935 0.114 0.960 14.395 C11H12O3 [M + Na]+ C11H12NaO3+ YIRQAMCZOQWMPC InChI=1S/C11H12O3/c1-7-3-8(2)5-9(4-7)6-10(12)11(13)14/h3-5H,6H2,1-2H3,(H,13,14) 3-(3,5-Dimethylphenyl)-2-oxopropanoic acid CC1=CC(=CC(=C1)CC(=O)C(=O)O)C 2.000 61650330 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(61650330) 67108866 215.068 510 8.503 731127217878177658 731117746690866542 4883 +1 1 0.101 0.101 -244.358 0.998 0.877 25.255 C16H17NO4 [M + K]+ C16H17KNO4+ JOMRBSYHYLDSBX InChI=1S/C16H17NO4/c1-19-12-7-9-13(10-8-12)21-11-16(18)17-14-5-3-4-6-15(14)20-2/h3-10H,11H2,1-2H3,(H,17,18) 2-(4-methoxyphenoxy)-N-(2-methoxyphenyl)acetamide COC1=CC=C(C=C1)OCC(=O)NC2=CC=CC=C2OC 2.815 868087 CHEBI:(114905);PUBCHEM:(868087);DSSTox:(DTXSID40357787);PUBMED:(null) 137438953570 326.080 510 8.504 731127313692859179 731117746737003890 4884 +1 1 0.195 0.287 -214.497 0.999 0.936 19.298 C23H32O7 [M + Na]+ C23H32NaO7+ QOACIQGUSJYCHL InChI=1S/C23H32O7/c1-20-10-17(26)19-16(3-6-22(28)9-14(25)2-5-21(19,22)12-24)23(20,29)7-4-15(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3 3a,5a,7,10-tetrahydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde CC12CC(C3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O)O 1.368 23879179;162991368;601579;12315327 COCONUT:(CNP0264363);TeroMol:(TKC113992);SUPERNATURAL:(SN0310620);PUBCHEM:(23879179 162991368 601579 12315327) 11534338 443.205 510 8.504 731127216091404099 731117746778946934 4885 +1 1 0.421 0.421 -213.449 1.000 1.000 27.994 C16H17NO4 [M + Na]+ C16H17NNaO4+ GZWWKXIXYHBDDX InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC 2.100 14707485;72737951 COCONUT:(CNP0169010);SUPERNATURAL:(SN0119798);KEGG:(C10444);PUBCHEM:(14707485 72737951);LOTUS:(Q105024693 Q105024694);PUBMED:(null) 271581506 310.106 510 8.506 731127185141634578 731117746867027326 4887 +1 1 0.964 0.964 -60.713 1.000 1.000 56.801 C16H17NO4 [M + H]+ C16H18NO4+ GZWWKXIXYHBDDX InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC 2.100 14707485;72737951 COCONUT:(CNP0169010);SUPERNATURAL:(SN0119798);KEGG:(C10444);PUBCHEM:(14707485 72737951);LOTUS:(Q105024693 Q105024694);PUBMED:(null) 271581506 288.124 510 8.506 731127216762492772 731117746825084282 4886 +1 1 0.095 0.095 -159.599 1.000 1.000 163.218 C15H20O4 [M + H]+ C15H21O4+ RIRQVHKURGAKNG InChI=1S/C15H20O4/c1-5-12-11(8-6-7-9-16)10-13(17-2)15(19-4)14(12)18-3/h1,10,16H,6-9H2,2-4H3 4-(2-Ethynyl-3,4,5-trimethoxyphenyl)butan-1-ol COC1=C(C(=C(C(=C1)CCCCO)C#C)OC)OC 2.400 154031973 PUBCHEM:(154031973) 2 265.144 510 8.508 731127192750102100 731117746913164674 4888 +1 1 0.024 0.024 -308.837 1.000 0.352 57.179 C15H17NO2 [M + H]+ C15H18NO2+ UHGFRQZECZHVKY InChI=1S/C15H17NO2/c1-15(2,3)18-14(17)9-8-12-4-6-13(7-5-12)10-11-16/h4-9H,10H2,1-3H3 Tert-butyl 4-(cyanomethyl)cinnamate CC(C)(C)OC(=O)C=CC1=CC=C(C=C1)CC#N 2.800 14775455;53432576;97104332 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(14775455 53432576 97104332);DSSTox:(DTXSID70700580) 137506062338 244.133 511 8.513 731127357464616186 731117746950913414 4889 +1 1 0.030 0.030 -400.195 1.000 0.989 103.977 C24H35NO7 [M + H]+ C24H36NO7+ CADWDUBJVBYWFP InChI=1S/C24H35NO7/c1-27-11-20-6-5-17(29-3)23-15-7-13-14(28-2)8-22(24(15,26)18(13)30-4)21(9-16(20)23,31-12-32-22)19(23)25-10-20/h10,13-19,26H,5-9,11-12H2,1-4H3 Caerunine COCC12CCC(C34C1CC5(C3N=C2)C6(CC(C7CC4C6(C7OC)O)OC)OCO5)OC -1.100 163103626;163103627;101986488 COCONUT:(CNP0423982);SUPERNATURAL:(SN0040191);PUBCHEM:(163103626 163103627 101986488);LOTUS:(Q104951010 Q104951014);KNAPSACK:(CADWDUBJVBYWFP-UHFFFAOYSA-N) 271581202 450.249 511 8.515 731127195296044650 731117746988662154 4890 +1 1 0.075 0.075 -480.655 1.000 0.865 22.810 C33H36N2O9 [M + Na]+ C33H36N2NaO9+ KHAASIRFWZWIJX InChI=1S/C33H36N2O9/c1-40-21-13-12-19(16-22(21)41-2)27-28(20-17-23(42-3)31(44-5)24(18-20)43-4)30(33(39)35-15-9-7-11-26(35)37)29(27)32(38)34-14-8-6-10-25(34)36/h6-7,10-13,16-18,27-30H,8-9,14-15H2,1-5H3 Piperarborenine D COC1=C(C=C(C=C1)C2C(C(C2C(=O)N3CCC=CC3=O)C(=O)N4CCC=CC4=O)C5=CC(=C(C(=C5)OC)OC)OC)OC 3.000 56925691 MESH:(56925691);PUBCHEM:(56925691);PUBMED:(null) 70 627.232 511 8.516 731127193278584415 731117747026410894 4891 +1 1 0.204 0.421 -163.080 1.000 1.000 127.485 C14H18O4 [M + H]+ C14H19O4+ OZQYZUMHJKYJEK InChI=1S/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3 Methylripariochromene A CC1(C=CC2=CC(=C(C(=C2O1)OC)OC)OC)C 2.800 441969 COCONUT:(CNP0192084);CHEBI:(6891);SUPERNATURAL:(SN0279477);PUBCHEM:(441969);LOTUS:(Q27107352);KNAPSACK:(OZQYZUMHJKYJEK-UHFFFAOYSA-N) 271581234 251.128 511 8.518 731127220621252518 731117747064159634 4892 +1 1 0.715 0.715 -47.112 1.000 1.000 182.233 C23H28O7 [M + H]+ C23H29O7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 417.192 511 8.519 731127220197627803 731117747219348890 4896 +1 1 0.344 0.344 -93.650 1.000 0.988 172.582 C22H28O7 [M + H]+ C22H29O7+ YCCPYTPBHUIHGW InChI=1S/C22H28O7/c1-23-17-9-13(10-18(24-2)21(17)27-5)15-7-8-16(29-15)14-11-19(25-3)22(28-6)20(12-14)26-4/h9-12,15-16H,7-8H2,1-6H3 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran COC1=CC(=CC(=C1OC)OC)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC 3.500 6917920;23256655;10408929;115216;44299770 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0243589);BloodExposome:(10408929 115216);MESH:(115216 10408929);PUBCHEM:(6917920 23256655 10408929 115216 44299770);DSSTox:(DTXSID201200718 DTXSID30912864);PUBMED:(null) 137459925070 405.191 511 8.519 731127200769611449 731117747261291934 4897 +1 1 0.046 0.046 -561.504 0.994 0.983 46.996 C20H23NO8S [M + H]+ C20H24NO8S+ XYBBCSLUKDMCAQ InChI=1S/C20H23NO8S/c1-11-7-16(23)19(25)20(29-11)14(12-3-4-15(22)17(8-12)28-2)9-18(24)21-13-5-6-30(26,27)10-13/h3-4,7-8,13-14,22,25H,5-6,9-10H2,1-2H3,(H,21,24) N-(1,1-dioxo-1λ⁶-thiolan-3-yl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)propanamide CC1=CC(=O)C(=C(O1)C(CC(=O)NC2CCS(=O)(=O)C2)C3=CC(=C(C=C3)O)OC)O 0.500 129895514;125430050;125430051;125430052;125430053 COCONUT:(CNP0412197);SUPERNATURAL:(SN0443144);PUBCHEM:(129895514 125430050 125430051 125430052 125430053) 3145730 438.122 511 8.519 731127195988104822 731117747303234978 4898 +1 1 0.713 0.713 -58.870 1.000 0.333 165.211 C22H26O6 [M - H2O + H]+ C22H25O5+ WHNJCTMEGTVMBR InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(23-3)22(25-5)19(10-15)24-4)28-20(12)14-6-7-16-17(8-14)27-11-26-16/h6-10,12-13,20-21H,11H2,1-5H3 5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 154809472;77106968;102445801;162900930;138108114 COCONUT:(CNP0168971);SUPERNATURAL:(SN0410471);PUBCHEM:(154809472 77106968 102445801 162900930 138108114);LOTUS:(Q105305444) 271581186 369.170 511 8.520 731127226195482590 731117747340983718 4899 +1 3 0.440 0.440 -261.488 0.026 0.030 96.024 C26H33N5O4 [M + H]+ C26H34N5O4+ JQPYJPKPKMGJIQ InChI=1S/C26H33N5O4/c1-18-5-7-20(8-6-18)26(32)27-11-9-23-28-29-24-10-12-30(13-14-31(23)24)17-19-15-21(33-2)25(35-4)22(16-19)34-3/h5-8,15-16H,9-14,17H2,1-4H3,(H,27,32) 4-methyl-N-{2-[7-(3,4,5-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide CC1=CC=C(C=C1)C(=O)NCCC2=NN=C3N2CCN(CC3)CC4=CC(=C(C(=C4)OC)OC)OC 2.500 26350247 PUBCHEM:(26350247) 2 480.260 511 8.520 731127206570333927 731117747382926762 4900 +1 1 0.041 0.041 -439.839 0.998 0.994 63.075 C32H38N2O8 [M + H]+ C32H39N2O8+ CVBMAZKKCSYWQR InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3 Harmonyl COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.261 53486464;154496466;134689651;92209257;92209258;92209259;92209260;518697;123132536;8550;12310903;11757905 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015221);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0056392);MESH:(8550);PUBCHEM:(53486464 154496466 134689651 92209257 92209258 92209259 92209260 518697 123132536 8550 12310903 11757905);COCONUT:(CNP0200666);NORMAN:(NS00008754);CHEBI:(27478);KEGG:(C06541);DSSTox:(DTXSID00859257 DTXSID8020383);LOTUS:(Q5263885);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CVBMAZKKCSYWQR-UHFFFAOYSA-N) 137828237694 579.271 511 8.521 731127233950750773 731117747429064110 4901 +1 1 0.010 0.010 -582.189 1.000 1.000 89.680 C34H45N3O8 [M + H]+ C34H46N3O8+ PFQCUMURCZHTBY InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)35-25(18-22-10-4-2-5-11-22)20-28(38)27(19-23-12-6-3-7-13-23)36-34(41)45-29-21-44-32-26(29)16-17-43-32/h2-7,10-13,24-30,32,38H,8-9,14-21H2,1H3,(H,35,39)(H,36,41)(H,37,40) methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate COC(=O)NC(C1CCCC1)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O 4.800 146672951 PUBCHEMANNOTATIONBIO;PUBCHEM:(146672951);PUBMED 16777282 624.329 511 8.521 731127310370970355 731117747466812850 4902 +1 1 0.383 0.383 -81.320 1.000 1.000 168.435 C22H28O7 [M - H2O + H]+ C22H27O6+ YCCPYTPBHUIHGW InChI=1S/C22H28O7/c1-23-17-9-13(10-18(24-2)21(17)27-5)15-7-8-16(29-15)14-11-19(25-3)22(28-6)20(12-14)26-4/h9-12,15-16H,7-8H2,1-6H3 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran COC1=CC(=CC(=C1OC)OC)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC 3.500 6917920;23256655;10408929;115216;44299770 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0243589);BloodExposome:(10408929 115216);MESH:(115216 10408929);PUBCHEM:(6917920 23256655 10408929 115216 44299770);DSSTox:(DTXSID201200718 DTXSID30912864);PUBMED:(null) 137459925070 387.181 511 8.521 731127318776355705 731117747508755894 4903 +1 1 0.347 0.347 -103.048 1.000 0.497 121.109 C22H28O7 [M + H3N + H]+ C22H32NO7+ FDHFWHRGVDRJIK InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3 (-)-Dihydroclusin COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC3=C(C=C2)OCO3)CO 3.000 332805;332806;332807;3978441 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0119612);HMDB:(HMDB0033272);CHEBI:(175230);SUPERNATURAL:(SN0082647);FooDB:(FDB011295);PUBCHEM:(332805 332806 332807 3978441);DSSTox:(DTXSID10318502 DTXSID60994274);LOTUS:(Q104399138 Q82074224);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDHFWHRGVDRJIK-UHFFFAOYSA-N) 138297737338 422.218 511 8.522 731127214732449588 731117747550698938 4904 +1 1 0.110 0.110 -146.301 1.000 0.530 38.501 C22H28O7 [M + Na]+ C22H28NaO7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 427.174 511 8.522 731127198248834723 731117747592641982 4905 +1 1 0.055 0.055 -301.837 1.000 0.945 7.812 C18H23NO4 [M + Na]+ C18H23NNaO4+ GJNYTFSYDZCYQO InChI=1S/C18H23NO4/c1-2-19-14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,2,8-10H2,1H3 (9-Ethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate CCN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4 1.661 22024152;134990477 BloodExposome:(22024152);PUBCHEM:(22024152 134990477);PUBMED:(null) 4194370 340.152 511 8.523 731127236991621206 731117747630390722 4906 +1 1 0.607 0.607 -252.176 1.000 1.000 185.600 C18H23NO4 [M + H]+ C18H24NO4+ MXPFJCXEMHWAMM InChI=1S/C18H23NO4/c1-12(20)19-9-8-18(21)7-3-2-4-14(18)17(19)13-5-6-15-16(10-13)23-11-22-15/h5-6,10,14,17,21H,2-4,7-9,11H2,1H3 1-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]ethan-1-one CC(=O)N1CCC2(CCCCC2C1C3=CC4=C(C=C3)OCO4)O 2.000 127254120;6954019;5186739;124308904;124308908;907956;11875220 COCONUT:(CNP0049852);SUPERNATURAL:(SN0238121);PUBCHEM:(127254120 6954019 5186739 124308904 124308908 907956 11875220);PUBMED:(null) 3145794 318.171 511 8.523 731127222823262140 731117747672333766 4907 +1 1 0.535 0.535 -148.411 1.000 0.999 134.043 C18H21NO4 [M + H]+ C18H22NO4+ OSGGLLFGFDHKKM InChI=1S/C18H21NO4/c1-21-12-15-8-9-19(11-15)18(20)5-3-2-4-14-6-7-16-17(10-14)23-13-22-16/h2-7,10,15H,8-9,11-13H2,1H3 5-(1,3-Benzodioxol-5-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]penta-2,4-dien-1-one COCC1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.500 75147846;46205974 PUBCHEM:(75147846 46205974) 2 316.155 511 8.523 731127232151394334 731117747718471114 4908 +1 1 0.045 0.045 -422.052 1.000 1.000 57.365 C31H36N2O10 [M - H2O + H]+ C31H35N2O9+ KQZPCMCHSNXHQH InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38) 3-{4-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]phenyl}-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 5.000 16397684;3300517 COCONUT:(CNP0370811);SUPERNATURAL:(SN0193071);PUBCHEM:(16397684 3300517) 3145730 579.235 511 8.524 731127216468891470 731117747756219854 4909 +1 1 0.785 0.785 -55.719 1.000 1.000 197.438 C21H24O5 [M + H]+ C21H25O5+ HSMDOSKNXLVXIP InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3 Calopiptin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 4.300 9548905;9548906;163187712;134715084;94828221;10428345;10450921;45268387;26113494;26113495;188429;12302263;12302264;12302265;12302266;12302267 COCONUT:(CNP0173484);CHEBI:(65937 65938);SUPERNATURAL:(SN0134200);MESH:(9548905 10450921);PUBCHEM:(9548905 9548906 163187712 134715084 94828221 10428345 10450921 45268387 26113494 26113495 188429 12302263 12302264 12302265 12302266 12302267);DSSTox:(DTXSID60977527);LOTUS:(Q104400215 Q105033116 Q105033114 Q105033112 Q105033117 Q105033111 Q82962717 Q27134438 Q105033109 Q105033113 Q104396372 Q105033107 Q105033108 Q104399510 Q27134436);PUBMED:(null);KNAPSACK:(HSMDOSKNXLVXIP-UHFFFAOYSA-N) 137710534774 357.170 511 8.525 731127208067700465 731117747802357202 4910 +1 1 0.151 0.151 -136.507 1.000 0.994 15.445 C22H28O7 [M + K]+ C22H28KO7+ YCCPYTPBHUIHGW InChI=1S/C22H28O7/c1-23-17-9-13(10-18(24-2)21(17)27-5)15-7-8-16(29-15)14-11-19(25-3)22(28-6)20(12-14)26-4/h9-12,15-16H,7-8H2,1-6H3 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran COC1=CC(=CC(=C1OC)OC)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC 3.500 6917920;23256655;10408929;115216;44299770 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0243589);BloodExposome:(10408929 115216);MESH:(115216 10408929);PUBCHEM:(6917920 23256655 10408929 115216 44299770);DSSTox:(DTXSID201200718 DTXSID30912864);PUBMED:(null) 137459925070 443.147 512 8.525 731127227915147261 731117747844300246 4911 +1 1 0.046 0.046 -669.636 0.999 0.926 67.548 C31H36N2O10 [M + Na]+ C31H36N2NaO10+ KQZPCMCHSNXHQH InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38) 3-{4-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]phenyl}-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 5.000 16397684;3300517 COCONUT:(CNP0370811);SUPERNATURAL:(SN0193071);PUBCHEM:(16397684 3300517) 3145730 619.227 512 8.526 731127337873021916 731117747882048986 4912 +1 1 0.012 0.012 -224.017 1.000 0.999 37.656 C18H21NO6 [M + H]+ C18H22NO6+ FBYOXZFZEJCAOW InChI=1S/C18H21NO6/c1-4-7-10-13-16(20)23-19(24-17(21)14-11-8-5-2)25-18(22)15-12-9-6-3/h4-15H,1-3H3 Nitrogen sorbate CC=CC=CC(=O)ON(OC(=O)C=CC=CC)OC(=O)C=CC=CC 4.900 129762700 PUBCHEM:(129762700) 2 348.145 512 8.526 731127217119008623 731117747919797726 4913 +1 1 0.050 0.050 -410.099 1.000 1.000 39.607 C18H21NO6 [M + Na]+ C18H21NNaO6+ AMUWCJDGKWLTSA InChI=1S/C18H21NO6/c1-12-18(14(20)7-9-24-12)25-11-17(21)19-8-6-13-4-5-15(22-2)16(10-13)23-3/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,19,21) N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide CC1=C(C(=O)C=CO1)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC 1.900 100004524 COCONUT:(CNP0203146);SUPERNATURAL:(SN0009789);PUBCHEM:(100004524) 3145730 370.127 512 8.528 731127212991813394 731117747957546466 4914 +1 1 0.060 0.060 -431.223 1.000 1.000 57.333 C21H29NO4 [M + H]+ C21H30NO4+ OXZMQFKVNVQMLI InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3 bis[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC 4.100 5714;5715 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0349881);CHEBI:(92116);SUPERNATURAL:(SN0278198);MESH:(5714);PUBCHEM:(5714 5715);DSSTox:(DTXSID50955556 DTXSID701008983);GNPS:(CCMSLIB00000085699);PUBMED:(null) 137458880614 360.217 512 8.529 731127219371349904 731117747995295206 4915 +1 1 0.034 0.034 -272.155 1.000 0.993 31.146 C14H15NO3 [M + H]+ C14H16NO3+ VMNGEGPLZYRNAA InChI=1S/C14H15NO3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,16-18H,9-10H2 4-({hydroxy[(4-hydroxyphenyl)methyl]amino}methyl)phenol C1=CC(=CC=C1CN(CC2=CC=C(C=C2)O)O)O 2.100 5317532 COCONUT:(CNP0165330);SUPERNATURAL:(SN0394271);PUBCHEM:(5317532) 3145730 246.113 512 8.529 731127232709236777 731117748037238250 4916 +1 1 0.042 0.042 -271.864 0.999 0.998 49.555 C13H24N4O3 [M + Na]+ C13H24N4NaO3+ OAURCHHKKSFNBY InChI=1S/C13H24N4O3/c1-10(2)14-12(18)15-4-5-17-11(8-15)9-16(13(17)19)6-7-20-3/h10-11H,4-9H2,1-3H3,(H,14,18) 2-(2-methoxyethyl)-3-oxo-N-(propan-2-yl)-octahydroimidazo[1,5-a]pyrazine-7-carboxamide CC(C)NC(=O)N1CCN2C(C1)CN(C2=O)CCOC -0.700 162789955;75537030 COCONUT:(CNP0005308);SUPERNATURAL:(SN0260389);PUBCHEM:(162789955 75537030);PUBMED 3145794 307.174 512 8.530 731127216695383897 731117748074986990 4917 +1 1 0.348 0.479 -114.401 1.000 0.941 67.330 C16H15NO3 [M + H]+ C16H16NO3+ XFPYCMXNXPPZRV InChI=1S/C16H15NO3/c1-2-20-16(19)13-8-10-14(11-9-13)17-15(18)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,17,18) Ethyl 4-benzamidobenzoate CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2 3.233 12914 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(12914);DSSTox:(DTXSID10223788);PUBMED:(null) 137506062402 270.113 512 8.531 731127229194409992 731117748112735730 4918 +1 1 0.357 0.357 -527.060 0.972 0.898 152.435 C43H54O13 [M + H]+ C43H55O13+ QQDMSCMCYHYYQY InChI=1S/C43H54O13/c1-41(2)50-27-33(54-41)36-35-31(53-42(3,4)55-35)22-43(56-36,40(44)46-6)51-26-32-34(47-23-28-16-10-7-11-17-28)37(48-24-29-18-12-8-13-19-29)38(39(45-5)52-32)49-25-30-20-14-9-15-21-30/h7-21,31-39H,22-27H2,1-6H3 2,2-Dimethyl-4beta-(2,2-dimethyl-1,3-dioxolane-4alpha-yl)-6-(1-O-methyl-2-O,3-O,4-O-tribenzyl-beta-D-glucopyranose-6-O-yl)-3aalpha,6,7,7aalpha-tetrahydro-4H-1,3-dioxolo[4,5-c]pyran-6-carboxylic acid methyl ester CC1(OCC(O1)C2C3C(CC(O2)(C(=O)OC)OCC4C(C(C(C(O4)OC)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OC(O3)(C)C)C 4.500 101020533 PUBCHEM:(101020533) 2 779.364 512 8.532 731127357804354823 731117748154678774 4919 +1 1 0.041 0.041 -221.455 0.990 0.996 48.336 C12H16N8O3 [M + H]+ C12H17N8O3+ BCVOGWCNVWWBAK InChI=1S/C12H16N8O3/c1-3-13-10-16-11(14-4-2)18-12(17-10)19-15-7-8-5-6-9(23-8)20(21)22/h5-7H,3-4H2,1-2H3,(H3,13,14,16,17,18,19) 4-N,6-N-diethyl-2-N-[(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine CCNC1=NC(=NC(=N1)NN=CC2=CC=C(O2)[N+](=O)[O-])NCC 2.414 9570273;5801712;25253 PUBCHEM:(9570273 5801712 25253);PUBMED:(null) 66 321.142 512 8.533 731127234219186240 731117748192427514 4920 +1 1 0.947 0.947 -79.183 1.000 1.000 84.452 C17H23NO4 [M + H]+ C17H24NO4+ GGOVLAUMYLPYAZ InChI=1S/C17H23NO4/c1-20-14-11-13(12-15(21-2)17(14)22-3)7-8-16(19)18-9-5-4-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3 1-(piperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2 2.600 120500;1051540 COCONUT:(CNP0286424);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0105199);PUBCHEM:(120500 1051540);PUBMED:(null) 70254658 306.171 512 8.534 731127219039999877 731117748230176254 4921 +1 1 0.086 0.090 -120.503 1.000 1.000 140.015 C13H12O2 [M + H]+ C13H13O2+ ZVJPTMYLOXLINF InChI=1S/C13H12O2/c14-11-5-3-1-2-4-6-12-7-9-13(15)10-8-12/h1-11,15H 7-(4-Hydroxyphenyl)hepta-2,4,6-trienal C1=CC(=CC=C1C=CC=CC=CC=O)O 2.700 165945628 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(165945628) 67108866 201.091 512 8.536 731127224094136263 731117748272119298 4922 +1 3 0.010 0.019 -396.432 0.036 0.077 41.766 C21H17ClN4O4 [M + K]+ C21H17ClKN4O4+ OTVNXXGPCXILTB InChI=1S/C21H17ClN4O4/c1-30-20-8-3-2-7-18(20)24-19-12-15(22)9-10-17(19)21(27)25-23-13-14-5-4-6-16(11-14)26(28)29/h2-13,24H,1H3,(H,25,27) 4-Chloro-2-((2-methoxyphenyl)amino)benzoic acid ((3-nitrophenyl)methylene)hydrazide COC1=CC=CC=C1NC2=C(C=CC(=C2)Cl)C(=O)NN=CC3=CC(=CC=C3)[N+](=O)[O-] 5.400 9588306;6447447;3058578 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(9588306 6447447 3058578) 67108866 463.057 512 8.537 731127291953781227 731117748309868038 4923 +1 1 0.398 0.398 -107.415 1.000 1.000 217.470 C11H10O4 [M + H]+ C11H11O4+ IQMBSQBMNIILBR InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal COC1=CC(=CC2=C1OCO2)C=CC=O 1.600 5319472;53930048 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0305244);HMDB:(HMDB0035303);CHEBI:(174027);SUPERNATURAL:(SN0152548);FooDB:(FDB013971);PUBCHEM:(5319472 53930048);DSSTox:(DTXSID001228770);LOTUS:(Q76303555 Q105117989 Q105117986);PUBCHEMANNOTATIONDRUG:(null) 138297737258 207.066 512 8.539 731127224849110994 731117748427308562 4926 +1 1 0.028 0.028 -338.574 1.000 0.999 69.878 C30H34N2O9 [M + H]+ C30H35N2O9+ HFDZXRDFODGUNV InChI=1S/C30H34N2O9/c1-16(2)8-25(35)32(13-17-4-5-22-23(10-17)40-15-39-22)21-12-20(30(37)31-6-7-33)26-19-9-18(14-34)11-24(38-3)28(19)41-29(26)27(21)36/h4-5,8-12,21,26-27,29,33-34,36H,6-7,13-15H2,1-3H3,(H,31,37) 3-[1,3-benzodioxol-5-ylmethyl(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-1-carboxamide CC(=CC(=O)N(CC1=CC2=C(C=C1)OCO2)C3C=C(C4C(C3O)OC5=C4C=C(C=C5OC)CO)C(=O)NCCO)C 1.200 4170968;6722554 PUBCHEM:(4170968 6722554) 2 567.234 512 8.542 731127407171313303 731117748502806042 4928 +1 1 0.037 0.037 -369.032 0.997 0.988 150.383 C24H34N4O9 [M + H]+ C24H35N4O9+ NGNWBYLMKDUEIB InChI=1S/C24H34N4O9/c1-14(2)12-18(24(36)27-16(22(25)34)8-10-20(30)31)28-23(35)17(9-11-21(32)33)26-19(29)13-37-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H2,25,34)(H,26,29)(H,27,36)(H,28,35)(H,30,31)(H,32,33) PhOAc-Glu-Leu-Glu-NH2 CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)COC1=CC=CC=C1 0.400 101054225 PUBCHEM:(101054225) 2 523.240 513 8.543 731127520895672995 731117748548943390 4929 +1 1 0.231 0.231 -195.389 1.000 0.999 59.697 C14H21NO2 [M + H]+ C14H22NO2+ UOURTTOYLTUYKY InChI=1S/C14H21NO2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-17-4/h5-8,10-11H,9H2,1-4H3,(H,15,16) (2R)-N-methoxy-2-[4-(2-methylpropyl)phenyl]propanamide CC(C)CC1=CC=C(C=C1)C(C)C(=O)NOC 3.368 11322291;44305444 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11322291 44305444);PUBMED:(null) 16777282 236.165 513 8.544 731127407754321570 731117748586692130 4930 +1 1 0.668 0.668 -203.437 1.000 1.000 31.503 C17H19NO5 [M + H]+ C17H20NO5+ BLUFKOASZPTGNZ InChI=1S/C17H19NO5/c1-12(19)22-15-10-18(11-16(15)23-13(2)20)17(21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3 Sarmentamide B CC(=O)OC1CN(CC1OC(=O)C)C(=O)C=CC2=CC=CC=C2 1.500 129716169;162998061;162998062;162998063;73038140;11638279 COCONUT:(CNP0271596);SUPERNATURAL:(SN0029034);PUBCHEM:(129716169 162998061 162998062 162998063 73038140 11638279);LOTUS:(Q104938173 Q104938174);KNAPSACK:(BLUFKOASZPTGNZ-UHFFFAOYSA-N) 271581202 318.134 513 8.545 731127521575150255 731117748628635174 4931 +1 1 0.390 0.390 -165.801 1.000 1.000 206.851 C21H22O4 [M + H]+ C21H23O4+ TVNNKYFSPAYFHJ InChI=1S/C21H22O4/c1-12-13(2)17(15-4-6-19-21(8-15)25-11-23-19)9-16(12)14-3-5-18-20(7-14)24-10-22-18/h3-8,12-13,16-17H,9-11H2,1-2H3 5-[4-(2H-1,3-benzodioxol-5-yl)-2,3-dimethylcyclopentyl]-2H-1,3-benzodioxole CC1C(C(CC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 5.300 162968024;162968025;73774559 COCONUT:(CNP0239490);SUPERNATURAL:(SN0361170);PUBCHEM:(162968024 162968025 73774559) 3145730 339.160 513 8.546 731127244356819120 731117748758658610 4934 +1 1 0.222 0.222 -448.308 0.999 0.963 35.336 C31H29N3O4 [M + H]+ C31H30N3O4+ GVURQRCLHKGRCG InChI=1S/C31H29N3O4/c1-21(35)32-25-13-15-26(16-14-25)38-20-24-18-23(12-17-29(24)37-2)30-33-28-11-7-6-10-27(28)31(36)34(30)19-22-8-4-3-5-9-22/h3-18,30,33H,19-20H2,1-2H3,(H,32,35) N-[4-[[2-methoxy-5-[4-oxo-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]acetamide CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5)OC 4.900 16759579 CHEBI:(91561);PUBCHEM:(16759579);PUBMED:(null) 98 508.224 513 8.546 731127292884916733 731117748712521262 4933 +1 2 0.034 0.128 -310.668 0.026 0.083 32.588 C21H19FN6O3 [M + H]+ C21H20FN6O3+ KYZDJCNMCSVEQH InChI=1S/C21H19FN6O3/c22-14-4-5-17(23-9-14)27-12-21(13-27)16-11-26(7-8-28(16)20(30)31-21)19(29)15-10-25-6-2-1-3-18(25)24-15/h1-6,9-10,16H,7-8,11-13H2 1'-(5-Fluoropyridin-2-yl)-7-(imidazo[1,2-a]pyridine-2-carbonyl)spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-1,3'-azetidine]-3-one C1CN2C(CN1C(=O)C3=CN4C=CC=CC4=N3)C5(CN(C5)C6=NC=C(C=C6)F)OC2=O 1.900 137918722 SUPERNATURAL:(SN0199192);PUBCHEM:(137918722) 1048578 423.156 513 8.546 731127243765422246 731117748796407350 4935 +1 1 0.368 0.368 -347.110 1.000 1.000 41.239 C17H19NO5 [M + Na]+ C17H19NNaO5+ BLUFKOASZPTGNZ InChI=1S/C17H19NO5/c1-12(19)22-15-10-18(11-16(15)23-13(2)20)17(21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3 Sarmentamide B CC(=O)OC1CN(CC1OC(=O)C)C(=O)C=CC2=CC=CC=C2 1.500 129716169;162998061;162998062;162998063;73038140;11638279 COCONUT:(CNP0271596);SUPERNATURAL:(SN0029034);PUBCHEM:(129716169 162998061 162998062 162998063 73038140 11638279);LOTUS:(Q104938173 Q104938174);KNAPSACK:(BLUFKOASZPTGNZ-UHFFFAOYSA-N) 271581202 340.116 513 8.547 731127422438580055 731117748834156090 4936 +1 1 0.101 0.165 -194.648 0.986 0.923 39.989 C23H28O8 [M + K]+ C23H28KO8+ RGJPPASWKJBDTJ InChI=1S/C23H28O8/c1-10-11(2)19(25)13-8-15-21(31-9-30-15)23(29-6)17(13)16-12(18(10)24)7-14(26-3)20(27-4)22(16)28-5/h7-8,10-11,18-19,24-25H,9H2,1-6H3 Ananolignan C CC1C(C(C2=CC(=C(C(=C2C3=C(C4=C(C=C3C1O)OCO4)OC)OC)OC)OC)O)C 2.900 53355340;162943148;76020863 COCONUT:(CNP0213469);CHEBI:(67440);SUPERNATURAL:(SN0324620);MESH:(76020863);PUBCHEM:(53355340 162943148 76020863);LOTUS:(Q27135907 Q105235906);PUBMED:(null) 271581286 471.142 513 8.547 731127424451846016 731117748909653570 4938 +1 1 0.460 0.460 -91.793 1.000 0.996 37.374 C16H15NO2 [M + H]+ C16H16NO2+ KLWMCJJRUWWDSW InChI=1S/C16H15NO2/c1-11(16(17)19)13-8-5-9-14(10-13)15(18)12-6-3-2-4-7-12/h2-11H,1H3,(H2,17,19) 2-(3-benzoylphenyl)-3,3,3-trideuterio(313C)propanamide CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)N 2.794 9856382;3042314;71749695;152753377;59865151 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9856382 3042314 71749695 152753377 59865151);DSSTox:(DTXSID50974924) 137506062338 254.118 513 8.547 731127244944021697 731117748951596614 4939 +1 1 0.141 0.141 -216.301 1.000 0.988 43.726 C15H15NO3 [M + H]+ C15H16NO3+ XSZMHSIBGMOVHF InChI=1S/C15H15NO3/c1-19-13-8-5-12(6-9-13)7-10-15(18)16-11-3-2-4-14(16)17/h2,4-10H,3,11H2,1H3 1-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one COC1=CC=C(C=C1)C=CC(=O)N2CCC=CC2=O 2.100 51136587;75614591;141766123 SUPERNATURAL:(SN0439266);PUBCHEM:(51136587 75614591 141766123);PUBMED:(null) 1048642 258.113 513 8.547 731127294625552924 731117748993539658 4940 +1 1 0.210 0.210 -260.993 1.000 1.000 228.270 C18H27NO4 [M + H]+ C18H28NO4+ RKSQYDBORLFRPF InChI=1S/C18H27NO4/c1-4-10(3)16(18(22)23)19-17(21)14-9-11(5-2)8-13-12(14)6-7-15(13)20/h9-13,16H,4-8H2,1-3H3,(H,19,21)(H,22,23) Coronafacoyl-L-Isoleucine CCC1CC2C(CCC2=O)C(=C1)C(=O)NC(C(C)CC)C(=O)O 2.600 102115413;101618766;162873951;162873952;146035648;100932948 COCONUT:(CNP0138850);SUPERNATURAL:(SN0328051);PUBCHEM:(102115413 101618766 162873951 162873952 146035648 100932948);LOTUS:(Q110168842 Q105238817 Q105238809) 271581186 322.202 513 8.549 731127257296247041 731117749031288398 4941 +1 2 0.053 0.053 -890.218 0.025 0.112 178.646 C43H48N4O8 [M + H]+ C43H49N4O8+ OAWSGPFBYAPTDU InChI=1S/C43H48N4O8/c1-52-28-9-5-7-26-31(28)47-22-40(19-23-18-39-21-30(48)55-29(39)10-14-45-15-12-42(26,35(39)45)43(23,47)51)36-38(13-17-54-36)20-24(33(49)53-2)32-41(11-16-46(34(38)41)37(40)50)25-6-3-4-8-27(25)44-32/h3-9,23,29,34-37,44,50-51H,10-22H2,1-2H3 Biscarpamontamine B COC1=CC=CC2=C1N3CC4(CC5C3(C26CCN7C6C8(C5)CC(=O)OC8CC7)O)C9C1(CCO9)CC(=C2C3(C1N(C4O)CC3)C1=CC=CC=C1N2)C(=O)OC 3.100 75033191;44478414 COCONUT:(CNP0228661);SUPERNATURAL:(SN0260459);PUBCHEM:(75033191 44478414) 3145730 749.354 513 8.550 731127247527712982 731117749144534618 4944 +1 1 0.045 0.045 -192.012 1.000 1.000 146.992 C13H14O2 [M + H]+ C13H15O2+ DHEWMSAMJLJBQB InChI=1S/C13H14O2/c1-10(2)4-6-12-8-11(9-14)5-7-13(12)15-3/h5,7-8,14H,1,9H2,2-3H3 Methyleutypinol CC(=C)C#CC1=C(C=CC(=C1)CO)OC 2.800 10998071 COCONUT:(CNP0286870);MiMeDB:(MMDBc0013867);SUPERNATURAL:(SN0065670);PUBCHEM:(10998071);LOTUS:(Q77516076) 1345323010 203.107 513 8.550 731127430575529889 731117749106785878 4943 +1 1 0.749 0.877 -24.922 1.000 1.000 212.387 C23H28O8 [M + H]+ C23H29O8+ AJMQKDTUOKAQNT InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3 De-4'-Methylyangabin COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.600 154790474;75068201;53356312;91884962;129316652;44555396 COCONUT:(CNP0133241);CHEBI:(67630);SUPERNATURAL:(SN0007269);PUBCHEM:(154790474 75068201 53356312 91884962 129316652 44555396);LOTUS:(Q104913278 Q104913279 Q27136097);PUBMED:(null) 271581282 433.186 513 8.550 731127539220587330 731117749069037138 4942 +1 1 0.024 0.023 -188.688 0.903 0.917 40.161 C16H15NO2 [M + Na]+ C16H15NNaO2+ CXMSWAWAJRLYBE InChI=1S/C16H15NO2/c1-17(19)16(18)11-10-13-6-5-9-15(12-13)14-7-3-2-4-8-14/h2-12,19H,1H3 3-Biphenyl-3-yl-N-hydroxy-N-methyl-acrylamide CN(C(=O)C=CC1=CC(=CC=C1)C2=CC=CC=C2)O 2.900 13746841 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(13746841);PUBMED:(null) 16777282 276.100 513 8.550 731127235200653387 731117749186477662 4945 +1 1 0.508 0.508 -148.581 1.000 1.000 38.854 C17H17NO4 [M + Na]+ C17H17NNaO4+ UYJLJICUXJPKTB InChI=1S/C17H17NO4/c1-22-17(21)15(19)14(12-8-4-2-5-9-12)18-16(20)13-10-6-3-7-11-13/h2-11,14-15,19H,1H3,(H,18,20) Methyl (2r,3s)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoate COC(=O)C(C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O 2.000 154529281;154831922;21968356;9994898;10424822;10990203;182104;11779484;18639232 NORMAN:(NS00029398);TeroMol:(TKC089818);PUBCHEM:(154529281 154831922 21968356 9994898 10424822 10990203 182104 11779484 18639232);DSSTox:(DTXSID80186619);PUBMED:(null) 137447604290 322.106 513 8.550 731127271091313022 731117749228420706 4946 +1 1 0.694 0.862 -27.533 1.000 1.000 202.738 C23H28O8 [M - H2O + H]+ C23H27O7+ AJMQKDTUOKAQNT InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3 De-4'-Methylyangabin COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.600 154790474;75068201;53356312;91884962;129316652;44555396 COCONUT:(CNP0133241);CHEBI:(67630);SUPERNATURAL:(SN0007269);PUBCHEM:(154790474 75068201 53356312 91884962 129316652 44555396);LOTUS:(Q104913278 Q104913279 Q27136097);PUBMED:(null) 271581282 415.176 513 8.550 731127557478392834 731117749266169446 4947 +1 1 0.400 0.400 -325.417 1.000 0.997 77.885 C25H35NO8 [M + H]+ C25H36NO8+ HIRXKHIOKGQMGG InChI=1S/C25H35NO8/c1-27-20-7-16(8-21(28-2)24(20)31-5)14-33-18-11-19(13-26-12-18)34-15-17-9-22(29-3)25(32-6)23(10-17)30-4/h7-10,18-19,26H,11-15H2,1-6H3 3,5-Bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine COC1=CC(=CC(=C1OC)OC)COC2CC(CNC2)OCC3=CC(=C(C(=C3)OC)OC)OC 2.600 53879379 PUBCHEM:(53879379) 2 478.244 513 8.550 731127574981223607 731117749308112490 4948 +1 4 0.117 0.117 -172.378 0.022 0.055 18.253 C17H11N5O2 [M + H]+ C17H12N5O2+ ZQKKMNKUNMMRQV InChI=1S/C17H11N5O2/c23-16(14-3-1-2-7-18-14)13-11-20-22-15(4-8-19-17(13)22)12-5-9-21(24)10-6-12/h1-11H [7-(1-Oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyridin-2-ylmethanone C1=CC=NC(=C1)C(=O)C2=C3N=CC=C(N3N=C2)C4=CC=[N+](C=C4)[O-] 0.500 91477093 BloodExposome:(91477093);PUBCHEM:(91477093);PUBMED 4194370 318.099 513 8.550 731127237637544036 731117749576547974 4955 +1 1 0.359 0.409 -144.848 1.000 1.000 122.228 C13H14O3 [M + H]+ C13H15O3+ WYZRFRHDHZZWIH InChI=1S/C13H14O3/c1-14-11-8-12(15-2)13(16-3)10-7-5-4-6-9(10)11/h4-8H,1-3H3 1,2,4-trimethoxynaphthalene COC1=CC(=C(C2=CC=CC=C21)OC)OC 3.100 6431119 COCONUT:(CNP0330800);SUPERNATURAL:(SN0423819);PUBCHEM:(6431119);DSSTox:(DTXSID50424030);LOTUS:(Q82236436);KNAPSACK:(WYZRFRHDHZZWIH-UHFFFAOYSA-N) 137710534674 219.102 513 8.550 731127242544879759 731117749618491018 4956 +1 1 0.117 0.117 -84.718 1.000 0.936 58.490 C12H11O3 [M + H]+ C12H12O3+ ZTWSOZBGGRUULU InChI=1S/C12H11O3/c1-9(8-11(13)15-2)12(14)10-6-4-3-5-7-10/h3-7H,1-2H3 CC(=C=C([O])OC)C(=O)C1=CC=CC=C1 1.600 101135707 PUBCHEM:(101135707) 2 204.078 513 8.550 731127252015618283 731117749345861230 4949 +1 1 0.085 0.085 -134.211 1.000 0.333 85.604 C14H14O3 [M + H]+ C14H15O3+ CWBNOQSQEHMTNZ InChI=1S/C14H14O3/c1-4-7-16-12-6-5-11-9(2)8-13(15)17-14(11)10(12)3/h4-6,8H,1,7H2,2-3H3 4,8-dimethyl-7-(prop-2-en-1-yloxy)-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2C)OCC=C 2.800 96225 COCONUT:(CNP0360394);SUPERNATURAL:(SN0057147);PUBCHEM:(96225);DSSTox:(DTXSID00884024) 137442099202 231.102 513 8.550 731127296387160615 731117749383609970 4950 +1 1 0.032 0.032 -116.716 1.000 0.484 53.427 C14H16O4 [M + H]+ C14H17O4+ UXBCAWHJMZPSBQ InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18) Mycorradicin CC(=CC=CC=C(C)C=CC(=O)O)C=CC(=O)O 3.400 161217451;6444309;197689 COCONUT:(CNP0190192);HMDB:(HMDB0302033);TeroMol:(TKC023696);METACYC:(CPD-21245);CHEBI:(181403);SUPERNATURAL:(SN0382411);KEGG:(C20426);MESH:(6444309);FooDB:(FDB001772);PUBCHEM:(161217451 6444309 197689);DSSTox:(DTXSID301166030);PUBMED:(null);KNAPSACK:(UXBCAWHJMZPSBQ-UHFFFAOYSA-N) 137987361150 249.112 513 8.550 731127298954074727 731117749421358710 4951 +1 1 0.384 0.384 -170.765 1.000 0.500 68.665 C14H16O5 [M + H]+ C14H17O5+ LNQGTWMAHXXWEK InChI=1S/C14H16O5/c1-5-6-11-7-12(17-4)14(19-10(3)16)13(8-11)18-9(2)15/h5,7-8H,1,6H2,2-4H3 2-(acetyloxy)-3-methoxy-5-(prop-2-en-1-yl)phenyl acetate CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC)CC=C 2.500 91727361 COCONUT:(CNP0134747);SUPERNATURAL:(SN0210488);PUBCHEM:(91727361) 3145730 265.107 513 8.550 731127302829611661 731117749463301754 4952 +1 1 0.050 0.050 -371.804 0.538 0.958 78.841 C19H23N7O7S [M + K]+ C19H23KN7O7S+ QGOJGCAOMCBQFJ InChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23) (2R)-2-amino-N-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]-3-phenylpropanimidate C1=CC=C(C=C1)CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O)N -1.866 87535483;152771866;11225648;49771117;49771118 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(87535483 152771866 11225648 49771117 49771118);PUBMED:(null) 16777282 532.103 513 8.550 731127339907259400 731117749538799234 4954 +1 1 0.008 0.008 -221.282 1.000 0.500 142.071 C15H18O5 [M + H]+ C15H19O5+ KUBLMWHFTKNBHL InChI=1S/C15H18O5/c1-4-19-14(16)13(15(17)20-5-2)10-11-6-8-12(18-3)9-7-11/h6-10H,4-5H2,1-3H3 Diethyl 4-methoxybenzalmalonate CCOC(=O)C(=CC1=CC=C(C=C1)OC)C(=O)OCC 2.829 81238 NORMAN:(NS00036158);SUPERNATURAL:(SN0195414);PUBCHEM:(81238);DSSTox:(DTXSID4064472) 137440264194 279.123 513 8.551 731127260144179479 731117749660434062 4957 +1 1 0.765 0.915 -11.059 1.000 0.500 168.548 C23H28O8 [M + H3N + H]+ C23H32NO8+ AJMQKDTUOKAQNT InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3 De-4'-Methylyangabin COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.600 154790474;75068201;53356312;91884962;129316652;44555396 COCONUT:(CNP0133241);CHEBI:(67630);SUPERNATURAL:(SN0007269);PUBCHEM:(154790474 75068201 53356312 91884962 129316652 44555396);LOTUS:(Q104913278 Q104913279 Q27136097);PUBMED:(null) 271581282 450.213 513 8.551 731127294180956682 731117749702377106 4958 +1 1 0.450 0.450 -99.266 1.000 1.000 286.198 C15H20O4 [M - H2O + H]+ C15H19O3+ ZMNAHABFTFEFSR InChI=1S/C15H20O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h11-14,16-17H,1-7H2 C=C1CCC(C(=C)CC2C(CC1O)C(=C)C(=O)O2)O 2.070 TeroMol:(TKC208091) 8388608 247.133 513 8.551 731127261914175782 731117749782068890 4960 +1 1 0.615 0.615 -90.215 1.000 1.000 74.628 C16H17NO5 [M + H]+ C16H18NO5+ JJKQRSNEGCOSOC InChI=1S/C16H17NO5/c1-21-12-9-11(10-13(22-2)16(12)20)6-7-15(19)17-8-4-3-5-14(17)18/h3,5-7,9-10,20H,4,8H2,1-2H3 4'-Desmethylpiplartine COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCC=CC2=O 1.700 15463390;145709335;73195532 COCONUT:(CNP0223539);SUPERNATURAL:(SN0167096);PUBCHEM:(15463390 145709335 73195532);LOTUS:(Q105129704 Q105129703);PUBMED:(null);KNAPSACK:(JJKQRSNEGCOSOC-UHFFFAOYSA-N) 271581266 304.118 513 8.551 731127297397987924 731117749819817630 4961 +1 1 0.029 0.029 -354.898 0.856 0.930 34.207 C17H19NO6S2 [M + H]+ C17H20NO6S2+ XNWRFHDIFVKSNS InChI=1S/C17H19NO6S2/c1-10(19)24-14-6-4-3-5-12(14)16-18(13(9-26-16)17(22)23)15(21)7-8-25-11(2)20/h3-6,13,16H,7-9H2,1-2H3,(H,22,23) (2R,4R)-2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid CC(=O)OC1=CC=CC=C1C2N(C(CS2)C(=O)O)C(=O)CCSC(=O)C 1.500 23259877;23259878;3058352;12813282 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(23259877 23259878 3058352 12813282);DSSTox:(DTXSID30996624) 137506062338 398.072 513 8.551 731127249683585248 731117749899509414 4963 +1 1 0.039 0.039 -423.568 0.997 0.995 50.045 C23H33NO6 [M + H]+ C23H34NO6+ FERAJBGUQHEQLL InChI=1S/C23H33NO6/c1-4-5-6-7-8-13(2)11-14(3)9-10-16(25)24-15-12-23(30-22(15)27)20-18(28-20)17(26)19-21(23)29-19/h9-11,13,17-21,26-27H,4-8,12H2,1-3H3,(H,24,25) N-(5,6'-dihydroxyspiro[3H-furan-2,2'-4,8-dioxatricyclo[5.1.0.03,5]octane]-4-yl)-4,6-dimethyldodeca-2,4-dienamide CCCCCCC(C)C=C(C)C=CC(=O)NC1=C(OC2(C1)C3C(O3)C(C4C2O4)O)O 3.700 6439479;132701 SUPERNATURAL:(SN0083670);MESH:(6439479);PUBCHEM:(6439479 132701);LOTUS:(Q105104977);PUBMED:(null) 269484102 420.239 513 8.551 731127287243577800 731117749857566370 4962 +1 1 0.676 0.676 -122.948 1.000 0.997 114.256 C22H22O7 [M + H]+ C22H23O7+ YXTPTAIGIJPTGR InChI=1S/C22H22O7/c1-13(23)24-10-17-16(6-14-2-4-18-20(7-14)28-11-26-18)9-25-22(17)15-3-5-19-21(8-15)29-12-27-19/h2-5,7-8,16-17,22H,6,9-12H2,1H3 [2-(2H-1,3-benzodioxol-5-yl)-4-[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-3-yl]methyl acetate CC(=O)OCC1C(COC1C2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 3.400 15070829;72744321 COCONUT:(CNP0333150);SUPERNATURAL:(SN0463121);PUBCHEM:(15070829 72744321);LOTUS:(Q105368148) 271581186 399.145 513 8.553 731127263625451833 731117749937258154 4964 +1 1 -Infinity -Infinity -413.156 1.000 0.853 57.238 C19H19O6 [M + H]+ C19H20O6+ LSMJTYNRIJAWQE InChI=1S/C19H19O6/c1-22-16-7-5-12(9-18(16)24-3)14(20)11-15(21)13-6-8-17(23-2)19(10-13)25-4/h5-11H,1-4H3 COC1=C(C=C(C=C1)C(=O)[CH]C(=O)C2=CC(=C(C=C2)OC)OC)OC 3.000 59695574 PUBCHEM:(59695574) 2 344.126 513 8.554 731127266897009000 731117749975006894 4965 +1 1 0.048 0.053 -236.293 1.000 0.333 106.319 C23H24O6 [M + H]+ C23H25O6+ SYOGFYMIPOYTIT InChI=1S/C23H24O6/c1-23(2)9-7-14-17(29-23)6-5-15(22(14)25)21(24)13-8-10-28-18-12-20(27-4)19(26-3)11-16(13)18/h5-7,9,11-13,25H,8,10H2,1-4H3 7A-O-Methyldeguelol CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C3CCOC4=CC(=C(C=C34)OC)OC)C 4.400 162872260;44257419 COCONUT:(CNP0136984);LIPIDMAPS:(LMPK12060058);SUPERNATURAL:(SN0358797);MESH:(44257419);PUBCHEM:(162872260 44257419);LOTUS:(Q105263694);PUBMED:(null);KNAPSACK:(SYOGFYMIPOYTIT-UHFFFAOYSA-N) 2419064918 397.165 513 8.554 731127305505577651 731117750012755634 4966 +1 4 0.070 0.070 -247.345 0.011 0.006 72.489 C20H16N2O6S [M + Na]+ C20H16N2NaO6S+ ZRWLYRDALGQUID InChI=1S/C20H16N2O6S/c1-22-18(25)16(10-12-5-2-3-8-15(12)28-11-17(23)24)29-20(22)21-14-7-4-6-13(9-14)19(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27) 3-[[5-[[2-(Carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid CN1C(=O)C(=CC2=CC=CC=C2OCC(=O)O)SC1=NC3=CC=CC(=C3)C(=O)O 3.300 6974143;5766626;1206407 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(6974143 5766626 1206407);PUBMED:(null) 16777282 435.062 513 8.554 731127350208470152 731117750054698678 4967 +1 1 0.117 0.117 -226.265 0.997 0.551 20.485 C17H21NO3 [M + Na]+ C17H21NNaO3+ FZVBROJXVWSDMF InChI=1S/C17H21NO3/c1-11(2)21-16(20)15(19)9-14-13-8-6-5-7-12(13)10-17(3,4)18-14/h5-8,11H,9-10H2,1-4H3 propan-2-yl 3-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-2-oxopropanoate CC(C)OC(=O)C(=O)CC1=NC(CC2=CC=CC=C21)(C)C 2.900 7075164 COCONUT:(CNP0418903);PUBCHEM:(7075164) 2097154 310.142 513 8.554 731127342079908905 731117750092447418 4968 +1 1 0.203 0.203 -126.430 1.000 1.000 124.544 C12H10O3 [M + H]+ C12H11O3+ JRKYMPFHUAZGIS InChI=1S/C12H10O3/c1-14-10-7-11(15-12(13)8-10)9-5-3-2-4-6-9/h2-8H,1H3 4-methoxy-6-phenyl-2H-pyran-2-one COC1=CC(=O)OC(=C1)C2=CC=CC=C2 2.100 249888 COCONUT:(CNP0241820);SUPERNATURAL:(SN0173218);PUBCHEM:(249888);DSSTox:(DTXSID10290450);LOTUS:(Q82028113) 137710534658 203.071 513 8.555 731127272144083344 731117750134390462 4969 +1 1 0.518 0.860 -135.423 1.000 1.000 70.924 C17H21NO3 [M + H]+ C17H22NO3+ VQJVPZMMHGOHJI InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2,6,8-9,12H,1,3-5,7,10-11,13H2 (4E)-1-Piperidino-5-(1,3-benzodioxol-5-yl)-4-penten-1-one C1CCN(CC1)C(=O)CCC=CC2=CC3=C(C=C2)OCO3 2.900 9814446 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(9814446) 16777218 288.160 513 8.556 731127343342394421 731117750218276550 4971 +1 1 0.408 0.408 -155.856 1.000 1.000 236.108 C22H24O6 [M + H]+ C22H25O6+ NURXSAWWSQDCDU InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3 12-methyl-8-(prop-2-en-1-yl)-11-(3,4,5-trimethoxyphenyl)-3,5,10-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-triene CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 4.600 162819450;122177529 COCONUT:(CNP0078794);SUPERNATURAL:(SN0255754);PUBCHEM:(162819450 122177529);LOTUS:(Q110178624);PUBMED:(null) 271581250 385.165 513 8.558 731127375068110272 731117750297968334 4973 +1 1 0.075 0.075 -506.052 1.000 1.000 33.603 C18H26N2O4 [M + H]+ C18H27N2O4+ WZXFCLVBUXTWRS InChI=1S/C18H26N2O4/c1-17(2,3)24-16(23)19-18(15(21)22)9-11-20(12-10-18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,19,23)(H,21,22) 1-Benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-4-carboxylate CC(C)(C)OC(=O)NC1(CCN(CC1)CC2=CC=CC=C2)C(=O)O 0.100 86307004;45789690 SUPERNATURAL:(SN0424510);PUBCHEM:(86307004 45789690);DSSTox:(DTXSID10671947) 137440002050 335.197 514 8.558 731127263357016366 731117750373465814 4975 +1 1 0.065 0.065 -207.767 0.999 0.838 9.005 C16H19NO4 [M + K]+ C16H19KNO4+ MCBFYDVTVQJVCW InChI=1S/C16H19NO4/c1-8-13(10(3)18)7-17-9(2)15(11(4)19)12(16(8)17)5-6-14(20)21/h5-7H2,1-4H3,(H,20,21) 2,6-Diacetyl-1,5-dimethyl-7-(2-carboxyethyl)-3H-pyrrolizine CC1=C(CN2C1=C(C(=C2C)C(=O)C)CCC(=O)O)C(=O)C 0.300 192627 MESH:(192627);PUBCHEM:(192627);DSSTox:(DTXSID60165306);PUBMED:(null) 137438953542 328.095 514 8.558 731127275256256923 731117750335717074 4974 +1 3 0.248 0.248 -194.325 0.096 0.221 28.254 C9H11FN6O3 [M + CH2O2 + H]+ C10H14FN6O5+ ZSSPATINHRVRTN InChI=1S/C9H11FN6O3/c10-3-8(6-17)15-5-7(12-13-15)4-14-2-1-11-9(14)16(18)19/h1-2,5,8,17H,3-4,6H2 Flortanidazole C1=CN(C(=N1)[N+](=O)[O-])CC2=CN(N=N2)C(CO)CF -0.800 76970984;76970985;25183380;59511063 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(59511063);MESH:(25183380 59511063);PUBCHEM:(76970984 76970985 25183380 59511063);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 54526022 317.099 514 8.559 731127346601368663 731117750453157598 4977 +1 2 0.035 0.035 -444.220 0.034 0.489 40.898 C34H44N2O8 [M - H2O + H]+ C34H43N2O7+ RGHWWCSDBRTEDT InChI=1S/C34H44N2O8/c1-5-20(2)31(33(35)41)36-28(39)19-26(22-14-16-25(43-4)17-15-22)30-27(38)18-23-11-7-6-8-12-24(37)13-9-10-21(3)44-34(42)29(23)32(30)40/h7,11,14-18,20-21,26,31,38,40H,5-6,8-10,12-13,19H2,1-4H3,(H2,35,41)(H,36,39) 2-[3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-3-(4-methoxyphenyl)propanamido]-3-methylpentanamide CCC(C)C(C(=O)N)NC(=O)CC(C1=CC=C(C=C1)OC)C2=C(C=C3C=CCCCC(=O)CCCC(OC(=O)C3=C2O)C)O 5.200 162890759;135640478 COCONUT:(CNP0157682);SUPERNATURAL:(SN0324565);PUBCHEM:(162890759 135640478) 3145730 591.307 514 8.559 731127395137854991 731117750411214554 4976 +1 1 0.042 0.042 -177.558 0.990 0.988 88.722 C20H16ClNO4 [M + Na]+ C20H16ClNNaO4+ FGUXKINMNJWDAM InChI=1S/C20H16ClNO4/c1-13(23)14-5-7-16(8-6-14)22-20(24)19-10-9-18(26-19)12-25-17-4-2-3-15(21)11-17/h2-11H,12H2,1H3,(H,22,24) N-(4-acetylphenyl)-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)COC3=CC(=CC=C3)Cl 4.000 19446110 PUBCHEM:(19446110) 2 392.065 514 8.560 731127297372822090 731117750490906338 4978 +1 1 0.023 0.023 -191.131 0.995 0.926 35.873 C12H17BN4O4 [M + H]+ C12H18BN4O4+ PLYVHQKKCKWWRO InChI=1S/C12H17BN4O4/c1-16(2)6-9-4-14-5-10(15-9)13-20-11(18)7-17(3)8-12(19)21-13/h4-5H,6-8H2,1-3H3 2-[6-[(Dimethylamino)methyl]pyrazin-2-yl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione B1(OC(=O)CN(CC(=O)O1)C)C2=CN=CC(=N2)CN(C)C -0.291 142320660 PUBCHEM:(142320660) 2 292.145 514 8.561 731127266066536796 731117750570598122 4980 +1 1 -Infinity -Infinity -541.167 1.000 0.006 105.269 C16H18NO4 [M + H]+ C16H19NO4+ YUIGLJGZMUGEGQ InChI=1S/C16H18NO4/c1-11-10-17(14-7-5-4-6-12(11)14)9-8-13(15(18)20-2)16(19)21-3/h4-7,10H,8-9H2,1-3H3 CC1=CN(C2=CC=CC=C12)CC[C](C(=O)OC)C(=O)OC 2.600 139231132 PUBCHEM:(139231132) 2 289.132 514 8.561 731127311042059020 731117750532849382 4979 +1 1 0.072 0.072 -569.089 1.000 0.824 90.824 C34H49NO7 [M + H]+ C34H50NO7+ ZHXRKIOMRQJQIB InChI=1S/C34H49NO7/c1-42-34-18-24-11-14-32(40)28(13-10-23(7-4-16-37)29(24)20-33(34)41)31(39)8-2-5-22(6-3-15-36)26-17-25-9-12-27(38)19-30(25)35-21-26/h18,20,22-23,25-26,28,30-31,35-37,39,41H,2-9,11-12,14-17,19,21H2,1H3 3-{1,8-dihydroxy-8-[2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-6,7,8,11-tetrahydro-5H-benzo[9]annulen-8-yl]octan-4-yl}-decahydroquinolin-7-one COC1=C(C=C2C(C#CC(C(=O)CCC2=C1)C(CCCC(CCCO)C3CC4CCC(=O)CC4NC3)O)CCCO)O 3.300 162831409;162831410;162831411 COCONUT:(CNP0093806);SUPERNATURAL:(SN0470847);PUBCHEM:(162831409 162831410 162831411) 3145730 584.359 514 8.561 731127276816538022 731117750612541166 4981 +1 3 0.067 0.067 -146.002 0.092 0.135 36.967 C24H16O4 [M + K]+ C24H16KO4+ QHOWMEYTMINRGN InChI=1S/C24H16O4/c1-5-17-13-18(6-1)26-20-8-3-10-22(15-20)28-24-12-4-11-23(16-24)27-21-9-2-7-19(14-21)25-17/h1-16H Oxacalix[4]arene C1=CC2=CC(=C1)OC3=CC(=CC=C3)OC4=CC=CC(=C4)OC5=CC=CC(=C5)O2 6.100 25137906 CHEBI:(51204);PUBCHEM:(25137906);DSSTox:(DTXSID601105211);PUBMED 137438953570 407.067 514 8.562 731127303941102241 731117750650289906 4982 +1 1 0.339 0.339 -233.751 1.000 0.997 62.403 C16H19NO4 [M - H2O + H]+ C16H18NO3+ FKTPDAJNRRDLBW InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-6,8,11H,4,7,9-10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)propanoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)CCC(=O)N2CCC=CC2=O)OC 1.900 10401897 COCONUT:(CNP0193362);SUPERNATURAL:(SN0088365);PUBCHEM:(10401897);LOTUS:(Q104996780) 271581186 272.129 514 8.563 731127277328243122 731117750692232950 4983 +1 1 0.106 0.106 -232.286 1.000 1.000 22.351 C16H19NO4 [M + Na]+ C16H19NNaO4+ GVKMKQDOXARLPO InChI=1S/C16H19NO4/c1-3-20-14(18)16(11-8-12-17,15(19)21-4-2)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11H2,1-2H3 1,3-diethyl 2-(2-cyanoethyl)-2-phenylpropanedioate CCOC(=O)C(CCC#N)(C1=CC=CC=C1)C(=O)OCC 2.400 10017046 COCONUT:(CNP0066869);PUBCHEM:(10017046) 2097154 312.121 514 8.564 731127300011039351 731117750734175994 4984 +1 1 0.755 0.755 -219.539 1.000 0.999 36.040 C16H19NO4 [M + H]+ C16H20NO4+ FKTPDAJNRRDLBW InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-6,8,11H,4,7,9-10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)propanoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)CCC(=O)N2CCC=CC2=O)OC 1.900 10401897 COCONUT:(CNP0193362);SUPERNATURAL:(SN0088365);PUBCHEM:(10401897);LOTUS:(Q104996780) 271581186 290.139 514 8.564 731127300635990658 731117750776119038 4985 +1 3 0.101 0.101 -175.517 0.019 0.019 77.146 C18H13ClFN3O4 [M + H]+ C18H14ClFN3O4+ WBYNEINHHAKBDZ InChI=1S/C18H13ClFN3O4/c1-9(18(24)25)27-16-6-11-14(7-15(16)26-2)21-8-22-17(11)23-10-3-4-13(20)12(19)5-10/h3-8H,1H2,2H3,(H,24,25)(H,21,22,23) 2-[4-(3-Chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyprop-2-enoic acid COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OC(=C)C(=O)O 4.300 145561279 PUBCHEM:(145561279) 2 390.064 514 8.564 731127326753921970 731117750818062082 4986 +1 1 0.187 0.187 -285.304 0.554 0.606 46.969 C12H20N4O3 [M + Na]+ C12H20N4NaO3+ PXMMTJQTHPZPJP InChI=1S/C12H20N4O3/c1-3-5-7-15-10(13)9(14-19)11(17)16(12(15)18)8-6-4-2/h3-8,13H2,1-2H3 6-Amino-1,3-dibutyl-5-nitroso-2,4(1H,3H)-pyrimidinedione CCCCN1C(=C(C(=O)N(C1=O)CCCC)N=O)N 1.600 386004 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(386004);DSSTox:(DTXSID10327699) 137506062338 291.143 514 8.566 731127306172472017 731117750860005126 4987 +1 1 0.112 0.112 -253.636 1.000 1.000 50.900 C32H42N2O6 [M + Na]+ C32H42N2NaO6+ BELGNGXSNVSBSC InChI=1S/C32H42N2O6/c1-3-5-20-39-26-12-8-24(9-13-26)29-28(30(35)25-10-14-27(15-11-25)40-21-6-4-2)31(36)32(37)34(29)17-7-16-33-18-22-38-23-19-33/h8-15,29,35H,3-7,16-23H2,1-2H3 (4E)-5-(4-butoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CCCCOC1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCCCC)O)C(=O)C(=O)N2CCCN4CCOCC4 5.400 5839883;3484734 PUBCHEM:(5839883 3484734) 2 573.296 514 8.567 731127289051322835 731117750901948170 4988 +1 1 0.357 0.665 -150.215 1.000 1.000 137.816 C24H30O9 [M - H2O + H]+ C24H29O8+ OSSWRYDRMYTQHI InChI=1S/C24H30O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21(26)16-12-33-22(15(16)11-25)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,22,25H,11-12H2,1-6H3 [4-(3,4,5-trimethoxybenzoyl)-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol COC1=CC(=CC(=C1OC)OC)C2C(C(CO2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)CO 2.100 74078500;23649711;102083969 COCONUT:(CNP0148560);SUPERNATURAL:(SN0274303);PUBCHEM:(74078500 23649711 102083969);LOTUS:(Q105199312) 271581186 445.187 514 8.567 731127336606342097 731117750939696910 4989 +1 1 0.648 0.648 -171.929 0.550 0.423 39.896 C18H36N4O13 [M + H]+ C18H37N4O13+ SGWMHDSPZCHPSO InChI=1S/C18H36N4O13/c19-7-10(27)13(5(2-24)31-16(7)30)33-17-8(20)11(28)14(6(3-25)32-17)35-18(22)15(21)12(29)9(26)4(1-23)34-18/h4-17,23-30H,1-3,19-22H2 6-Amino-6-deoxy-chitosan C(C1C(C(C(C(O1)(N)OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)O)CO)CO)N)O)O)O -8.700 129652128 MESH:(129652128);PUBCHEM:(129652128);PUBMED 70 517.234 514 8.568 731127296831756863 731117751019388694 4991 +1 1 0.043 0.043 -259.093 1.000 0.986 33.782 C24H30O9 [M + Na]+ C24H30NaO9+ NIPYGMWLIUWCTQ InChI=1S/C24H30O9/c1-12-21(33-22(24(12,2)30)14-3-7-15(26)8-4-14)13-5-9-16(10-6-13)31-23-20(29)19(28)18(27)17(11-25)32-23/h3-10,12,17-23,25-30H,11H2,1-2H3 2-{4-[4-hydroxy-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol CC1C(OC(C1(C)O)C2=CC=C(C=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O 0.800 75111018;162894647;162894648;162894649;162894650 COCONUT:(CNP0161957);PUBCHEM:(75111018 162894647 162894648 162894649 162894650) 2097154 485.179 514 8.568 731127338359561202 731117750981639954 4990 +1 1 0.337 0.705 -140.579 1.000 1.000 155.916 C24H30O9 [M + H]+ C24H31O9+ OSSWRYDRMYTQHI InChI=1S/C24H30O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21(26)16-12-33-22(15(16)11-25)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,22,25H,11-12H2,1-6H3 [4-(3,4,5-trimethoxybenzoyl)-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol COC1=CC(=CC(=C1OC)OC)C2C(C(CO2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)CO 2.100 74078500;23649711;102083969 COCONUT:(CNP0148560);SUPERNATURAL:(SN0274303);PUBCHEM:(74078500 23649711 102083969);LOTUS:(Q105199312) 271581186 463.197 514 8.569 731127314254895926 731117751061331738 4992 +1 1 0.191 0.191 -501.787 1.000 0.975 42.217 C31H36N2O9 [M + H]+ C31H37N2O9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 581.250 514 8.572 731127369032506755 731117751141023522 4994 +1 1 0.044 0.044 -304.622 1.000 1.000 65.012 C32H42N2O6 [M + H]+ C32H43N2O6+ BELGNGXSNVSBSC InChI=1S/C32H42N2O6/c1-3-5-20-39-26-12-8-24(9-13-26)29-28(30(35)25-10-14-27(15-11-25)40-21-6-4-2)31(36)32(37)34(29)17-7-16-33-18-22-38-23-19-33/h8-15,29,35H,3-7,16-23H2,1-2H3 (4E)-5-(4-butoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CCCCOC1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCCCC)O)C(=O)C(=O)N2CCCN4CCOCC4 5.400 5839883;3484734 PUBCHEM:(5839883 3484734) 2 551.312 514 8.575 731127339567520765 731117751182966566 4995 +1 2 0.034 0.034 -386.612 0.018 0.017 39.248 C34H36N6O4 [M + Na]+ C34H36N6NaO4+ RTDCVLCTBQDLBW InChI=1S/C34H36N6O4/c1-22-10-12-24(13-11-22)40-31(19-29(39-40)34(2,3)4)38-33(42)36-27-14-15-28(26-9-7-6-8-25(26)27)44-20-23-16-17-35-30(18-23)37-32(41)21-43-5/h6-19H,20-21H2,1-5H3,(H,35,37,41)(H2,36,38,42) N-(4-(((4-((((3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)amino)carbonyl)amino)-1-naphthalenyl)oxy)methyl)-2-pyridinyl)-2-methoxyacetamide CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCC5=CC(=NC=C5)NC(=O)COC 5.900 45109868 PUBCHEMANNOTATIONBIO;PUBCHEM:(45109868);PUBCHEMANNOTATIONDRUG;PUBMED 50331714 615.270 515 8.575 731127356722224346 731117751224909610 4996 +1 1 0.997 0.997 -67.135 1.000 0.994 72.047 C16H21NO3 [M + H]+ C16H22NO3+ RDNRIBOBEOTFJG InChI=1S/C16H21NO3/c1-19-14-8-6-13(12-15(14)20-2)7-9-16(18)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3 3-(3,4-dimethoxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2)OC 2.600 5172570;2327270 COCONUT:(CNP0189501);SUPERNATURAL:(SN0322426);PUBCHEM:(5172570 2327270);PUBMED:(null) 3145794 276.160 515 8.579 731127369313525145 731117751271046958 4997 +1 1 0.124 0.124 -283.508 0.999 0.992 20.027 C16H21NO3 [M + Na]+ C16H21NNaO3+ ZECKKAHILSTZLB InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3,5,7-9,12H,4,6,10-11H2,1-2H3,(H,17,18) Piperlonguminine; (2E,4E)-Form, 2,3-Dihydro CC(C)CNC(=O)CCC=CC1=CC2=C(C=C1)OCO2 3.237 76401293;56776353 COCONUT:(CNP0347532);SUPERNATURAL:(SN0467949);PUBCHEM:(76401293 56776353);GNPS:(CCMSLIB00000846219) 3149826 298.142 515 8.581 731127298576587360 731117751308795698 4998 +1 1 0.059 0.059 -259.595 1.000 1.000 51.460 C24H35NO6 [M + H]+ C24H36NO6+ LBYWHBFOXKDKOO InChI=1S/C24H35NO6/c1-2-8-25(9-3-1)10-4-5-22-6-7-23-24(21-22)31-20-18-29-16-14-27-12-11-26-13-15-28-17-19-30-23/h6-7,21H,1-3,8-20H2 1-[3-(2,5,8,11,14,17-Hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)prop-2-ynyl]piperidine C1CCN(CC1)CC#CC2=CC3=C(C=C2)OCCOCCOCCOCCOCCO3 2.510 15466694 PUBCHEM:(15466694) 2 434.255 515 8.582 731127315299277644 731117751350738742 4999 +1 2 0.115 0.115 -401.572 0.202 0.434 24.593 C30H40ClN7O3S [M + H]+ C30H41ClN7O3S+ QQWUGDVOUVUTOY InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35) 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC 5.700 16038120;72199516;153424274 PUBCHEMANNOTATIONBIO:(null);CHEBI:(91338);MESH:(16038120);PUBCHEM:(16038120 72199516 153424274);DSSTox:(DTXSID30227001);PUBMED:(null) 137455730790 614.269 515 8.583 731127304339561128 731117751388487482 5000 +1 1 0.030 0.030 -659.887 0.992 0.963 30.667 C33H36N4O7 [M + K]+ C33H36KN4O7+ PEVSCFOOQCXDTB InChI=1S/C33H36N4O7/c1-4-44-27-10-6-5-8-26(27)37-31(40)33(30(39)34-32(37)41,16-22-12-13-24(42-2)15-28(22)43-3)20-35-17-21-14-23(19-35)25-9-7-11-29(38)36(25)18-21/h5-13,15,21,23H,4,14,16-20H2,1-3H3,(H,34,39,41) 5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-({6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}methyl)-1,3-diazinane-2,4,6-trione CCOC1=CC=CC=C1N2C(=O)C(C(=O)NC2=O)(CC3=C(C=C(C=C3)OC)OC)CN4CC5CC(C4)C6=CC=CC(=O)N6C5 3.100 95370690;95370691;163024180;163024181;16397466;99977151;99977154;3743719 COCONUT:(CNP0301408);SUPERNATURAL:(SN0283495);PUBCHEM:(95370690 95370691 163024180 163024181 16397466 99977151 99977154 3743719) 3145730 639.220 515 8.584 731127441577189315 731117751426236222 5001 +1 1 0.065 0.065 -331.950 0.626 0.744 29.948 C20H17ClN4O4 [M + K]+ C20H17ClKN4O4+ SYAJIRKWQQECEF InChI=1S/C20H17ClN4O4/c1-12(26)23-11-13-2-6-15(7-3-13)25-18(27)10-17(19(24-25)20(22)28)29-16-8-4-14(21)5-9-16/h2-10H,11H2,1H3,(H2,22,28)(H,23,26) 1-{4-[(Acetylamino)methyl]phenyl}-4-(4-Chlorophenoxy)-6-Oxo-1,6-Dihydropyridazine-3-Carboxamide CC(=O)NCC1=CC=C(C=C1)N2C(=O)C=C(C(=N2)C(=O)N)OC3=CC=C(C=C3)Cl 1.800 91757937 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(91757937) 16777218 451.056 515 8.586 731127313348926240 731117751505928006 5003 +1 1 0.074 0.074 -338.562 1.000 1.000 101.242 C18H15N3O6 [M + K]+ C18H15KN3O6+ FSLMTNMHHQYWLW InChI=1S/C18H15N3O6/c1-26-14-8-10(2-4-12(14)13-5-3-11(9-22)27-13)21-17(23)15-16(18(24)25)20-7-6-19-15/h2-8,22H,9H2,1H3,(H,21,23)(H,24,25) 3-({4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl}carbamoyl)pyrazine-2-carboxylic acid COC1=C(C=CC(=C1)NC(=O)C2=NC=CN=C2C(=O)O)C3=CC=C(O3)CO 0.700 56723796 COCONUT:(CNP0398804);SUPERNATURAL:(SN0094356);PUBCHEM:(56723796) 3145730 408.059 515 8.586 731127423432630133 731117751543676746 5004 +1 2 0.035 0.035 -477.121 0.110 0.197 41.877 C16H18F2N2O2 [M + H]+ C16H19F2N2O2+ NZIMZSNSEUDDQE InChI=1S/C16H18F2N2O2/c1-8-5-13-9(6-14(21)20-13)10(8)7-19-16(22)15-11(17)3-2-4-12(15)18/h2-4,8-10,13H,5-7H2,1H3,(H,19,22)(H,20,21) N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-4-yl]methyl]-2,6-difluorobenzamide CC1CC2C(C1CNC(=O)C3=C(C=CC=C3F)F)CC(=O)N2 1.900 145872941 SUPERNATURAL:(SN0259282);PUBCHEM:(145872941) 1048578 309.142 515 8.586 731127310647794431 731117751585619790 5005 +1 4 0.035 0.035 -124.268 0.049 0.019 3.127 C14H28O2S [M + K]+ C14H28KO2S+ HTAMRUHHHVQRON InChI=1S/C14H28O2S/c1-3-5-6-7-8-9-10-11-12-13-14-17(15,16)4-2/h4H,2-3,5-14H2,1H3 1-(Ethenesulfonyl)dodecane CCCCCCCCCCCCS(=O)(=O)C=C 5.700 23466768 PUBCHEM:(23466768) 2 299.145 515 8.587 731127311780256536 731117751703060314 5008 +1 1 0.915 0.915 -16.969 1.000 1.000 74.498 C14H17NO3 [M + H]+ C14H18NO3+ WKWYNAMJWDRHBP InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) Fagaramide CC(C)CNC(=O)C=CC1=CC2=C(C=C1)OCO2 2.621 5281772;6436772;96931 COCONUT:(CNP0404565);CHEBI:(4966);SUPERNATURAL:(SN0413050);KEGG:(C10455);MESH:(5281772);PUBCHEM:(5281772 6436772 96931);DSSTox:(DTXSID001318385);LOTUS:(Q105307774 Q104200320 Q27106593);PUBMED:(null);KNAPSACK:(WKWYNAMJWDRHBP-UHFFFAOYSA-N) 137710535030 248.128 515 8.587 731127357900823826 731117751665311574 5007 +1 3 0.019 0.019 -268.902 0.019 0.022 59.020 C32H40O16 [M + K]+ C32H40KO16+ KJJKGAYHJMZKLA InChI=1S/C32H40O16/c1-15-26(40)28(42)27(41)24(45-15)14-44-30-29(48-25(39)8-5-17-3-6-19(35)21(37)11-17)23(13-33)47-32(31(30)46-16(2)34)43-10-9-18-4-7-20(36)22(38)12-18/h3-8,11-12,15,23-24,26-33,35-38,40-42H,9-10,13-14H2,1-2H3 2'-Acetylacteoside CC1C(C(C(C(O1)COC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O 0.000 75179330;46228750 COCONUT:(CNP0388552);SUPERNATURAL:(SN0187239);PUBCHEM:(75179330 46228750);LOTUS:(Q105141861);PUBMED 271581250 719.192 515 8.588 731128464349838118 731117751740809054 5009 +1 1 0.046 0.046 -565.530 0.975 0.087 4.921 C32H38N2O10 [M + K]+ C32H38KN2O10+ FLSODWKIGKRZGD InChI=1S/C32H38N2O10/c1-17(2)20(11-18-9-10-33-13-18)14-34-16-32(41)29(38)27(37)28(30(39)40)44-31(32)43-22-7-8-23-25(12-22)42-15-24(26(23)36)19-3-5-21(35)6-4-19/h3-9,12-13,17,20,27-29,31,34-38,41H,10-11,14-16H2,1-2H3,(H,39,40) 3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid CC(C)C(CC1=CCN=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=C(CO4)C5=CC=C(C=C5)O)O)C(=O)O)O)O)O -0.300 163127421;163127422 COCONUT:(CNP0443635);PUBCHEM:(163127421 163127422) 2097154 649.216 515 8.588 731127406655413891 731117751782752098 5010 +1 1 0.267 0.267 -119.786 1.000 1.000 121.741 C12H10O5 [M + H]+ C12H11O5+ YINZUJVHTBWVFM InChI=1S/C12H10O5/c1-6-3-7-4-8(14-2)10-11(16-5-15-10)9(7)12(13)17-6/h3-4H,5H2,1-2H3 4-methoxy-7-methyl-2H,9H-[1,3]dioxolo[4,5-h]isochromen-9-one CC1=CC2=CC(=C3C(=C2C(=O)O1)OCO3)OC 2.100 10331575 COCONUT:(CNP0191069);SUPERNATURAL:(SN0451401);PUBCHEM:(10331575);DSSTox:(DTXSID601187453);LOTUS:(Q105348931) 137710534658 235.060 515 8.590 731127410140880577 731117751900192618 5012 +1 5 0.238 0.238 -280.497 0.040 0.066 33.669 C30H40ClN7O3S [M + Na]+ C30H40ClN7NaO3S+ QQWUGDVOUVUTOY InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35) 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC 5.700 16038120;72199516;153424274 PUBCHEMANNOTATIONBIO:(null);CHEBI:(91338);MESH:(16038120);PUBCHEM:(16038120 72199516 153424274);DSSTox:(DTXSID30227001);PUBMED:(null) 137455730790 636.251 516 8.592 731127340842589217 731117751975690098 5015 +1 6 0.035 0.035 -479.943 0.099 0.016 6.634 C38H33N3O12S [M + H]+ C38H34N3O12S+ QDUQTPWDAUZDAO InChI=1S/C38H33N3O12S/c1-49-29-13-7-25(8-14-29)20-51-37(44)34-27(23-54(48)36-33(35(43)40(34)36)39-32(42)19-24-5-3-2-4-6-24)22-50-30-15-9-26(10-16-30)21-52-38(45)53-31-17-11-28(12-18-31)41(46)47/h2-18,33,36H,19-23H2,1H3,(H,39,42) (4-Methoxyphenyl)methyl 3-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate COC1=CC=C(C=C1)COC(=O)C2=C(CS(=O)C3N2C(=O)C3NC(=O)CC4=CC=CC=C4)COC5=CC=C(C=C5)COC(=O)OC6=CC=C(C=C6)[N+](=O)[O-] 3.800 129236932 PUBCHEM:(129236932) 2 756.183 516 8.592 731127315739679584 731117752013438838 5016 +1 2 0.085 0.085 -246.087 0.288 0.515 32.966 C18H17N3O2 [M + H]+ C18H18N3O2+ YSZYNYHUMVICKU InChI=1S/C18H17N3O2/c1-21-12-16(14-4-2-3-5-15(14)18(21)23)17(22)20-11-8-13-6-9-19-10-7-13/h2-7,9-10,12H,8,11H2,1H3,(H,20,22) 2-methyl-1-oxo-N-[2-(pyridin-4-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide CN1C=C(C2=CC=CC=C2C1=O)C(=O)NCCC3=CC=NC=C3 1.400 71754145 COCONUT:(CNP0221052);SUPERNATURAL:(SN0459463);PUBCHEM:(71754145) 3145730 308.140 516 8.593 731127315064396609 731117752051187578 5017 +1 1 0.046 0.046 -313.458 0.967 0.695 21.870 C16H19NO5 [M + K]+ C16H19KNO5+ DEXMERMUGWNWOM InChI=1S/C16H19NO5/c1-11-8-16(19)22-14-9-12(4-5-13(11)14)21-10-15(18)17-6-3-7-20-2/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,17,18) N-(3-methoxypropyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NCCCOC 1.975 1800652 COCONUT:(CNP0375128);SUPERNATURAL:(SN0063955);PUBCHEM:(1800652) 3145730 344.090 516 8.598 731127319665548164 731117752206376842 5021 +1 2 0.042 0.042 -593.230 0.198 0.301 56.269 C26H35NO7S [M + H]+ C26H36NO7S+ CMGIINZLEYERNR InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29) 5-(Morpholin-4-Ylsulfonyl)-2-{[3-(Octyloxy)benzyl]oxy}benzoic Acid CCCCCCCCOC1=CC=CC(=C1)COC2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)C(=O)O 5.100 91970425 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(91970425) 16777218 506.224 516 8.598 731127454294319186 731117752256708494 5022 +1 1 0.727 0.727 -42.346 1.000 0.998 65.772 C13H13NO [M + H]+ C13H14NO+ BKLXMFWRPLUSIG InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-4,6-10H,5,11H2 (E)-1-(2,3-dihydropyrrol-1-yl)-3-phenylprop-2-en-1-one C1CN(C=C1)C(=O)C=CC2=CC=CC=C2 2.300 70371432 PUBCHEM:(70371432) 2 200.107 516 8.599 731128468128906042 731117752298651538 5023 +1 1 0.861 0.861 -129.538 1.000 1.000 51.743 C16H19NO5 [M + H]+ C16H20NO5+ KEZQPEQTIXBYKJ InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC 2.100 72168694;12314019 COCONUT:(CNP0299131);SUPERNATURAL:(SN0183833);PUBCHEM:(72168694 12314019);LOTUS:(Q105140271) 271581186 306.134 516 8.600 731127320839953295 731117752353177494 5024 +1 3 0.094 0.094 -172.515 0.035 0.142 40.329 C19H16N2O6S [M + Na]+ C19H16N2NaO6S+ PTXNTVMJMKPUSF InChI=1S/C19H16N2O6S/c1-26-15-7-8-16(27-2)13(9-15)10-17-18(22)20(19(23)28-17)11-12-3-5-14(6-4-12)21(24)25/h3-10H,11H2,1-2H3 (5E)-5-(2,5-dimethoxybenzylidene)-3-(4-nitrobenzyl)-1,3-thiazolidine-2,4-dione COC1=CC(=C(C=C1)OC)C=C2C(=O)N(C(=O)S2)CC3=CC=C(C=C3)[N+](=O)[O-] 3.600 4384760;1499392;1499393 PUBCHEM:(4384760 1499392 1499393) 2 423.062 516 8.600 731127357435256049 731117752395120538 5025 +1 1 0.199 0.199 -234.238 1.000 1.000 58.524 C16H19NO5 [M + Na]+ C16H19NNaO5+ KEZQPEQTIXBYKJ InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC 2.100 72168694;12314019 COCONUT:(CNP0299131);SUPERNATURAL:(SN0183833);PUBCHEM:(72168694 12314019);LOTUS:(Q105140271) 271581186 328.116 516 8.602 731127321628482458 731117752437063582 5026 +1 1 0.029 0.029 -369.671 0.756 0.705 63.770 C26H37NO10 [M + H]+ C26H38NO10+ WYLWETWVEGLTKW InChI=1S/C26H37NO10/c1-14-11-21(9-8-10-27)22(12-15(14)2)24(35-18(5)30)26(37-20(7)32)25(36-19(6)31)23(34-17(4)29)13-33-16(3)28/h21-26H,8-9,11-13H2,1-7H3 3-[3,4-Dimethyl-6beta-[(1R,2R,3R,4R)-1,2,3,4,5-pentaacetoxypentyl]-3-cyclohexene-1beta-yl]propanenitrile CC1=C(CC(C(C1)CCC#N)C(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C 1.500 102572328 PUBCHEM:(102572328) 2 524.250 516 8.606 731127417329917716 731117752474812322 5027 +1 1 0.074 0.074 -432.886 0.976 0.796 32.424 C30H36N2O5 [M + Na]+ C30H36N2NaO5+ WBBXUVJUVXQQAH InChI=1S/C30H36N2O5/c1-5-16-37-25-11-10-24(19-21(25)4)28(33)26-27(23-8-6-22(7-9-23)20(2)3)32(30(35)29(26)34)13-12-31-14-17-36-18-15-31/h5-11,19-20,27,33H,1,12-18H2,2-4H3 4-[4-(Allyloxy)-3-methylbenzoyl]-3-hydroxy-5-(4-isopropylphenyl)-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCN3CCOCC3)C4=CC=C(C=C4)C(C)C)O)OCC=C 4.700 16429125;31593361;31593367;5795152;3330289 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429125 31593361 31593367 5795152 3330289) 67108866 527.252 517 8.609 731127326053473189 731117752512561062 5028 +1 1 0.017 0.017 -544.123 0.946 0.962 27.542 C29H37N5O6 [M + H]+ C29H38N5O6+ KRKLZVASLHEONG InChI=1S/C29H37N5O6/c1-19-7-4-5-8-22(19)30-29(39)31-23-11-10-21(17-25(23)40-3)18-26(35)34-12-6-9-24(34)27(36)33-15-13-32(14-16-33)20(2)28(37)38/h4-5,7-8,10-11,17,20,24H,6,9,12-16,18H2,1-3H3,(H,37,38)(H2,30,31,39) 2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)propanoic acid CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)N3CCCC3C(=O)N4CCN(CC4)C(C)C(=O)O)OC -0.200 23647853 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23647853) 16777218 552.281 517 8.610 731128473317260172 731117752554504106 5029 +1 1 0.169 0.169 -263.443 1.000 1.000 69.759 C22H24O4 [M + H]+ C22H25O4+ ZUWNIMGEVHPARP InChI=1S/C22H24O4/c1-13-9-16-11-20(25-5)21(26-6)12-17(16)14(2)22(13)15-7-8-18(23-3)19(10-15)24-4/h7-12H,1-6H3 2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,3-dimethylnaphthalene CC1=CC2=CC(=C(C=C2C(=C1C3=CC(=C(C=C3)OC)OC)C)OC)OC 5.400 1761588 COCONUT:(CNP0312265);SUPERNATURAL:(SN0480899);PUBCHEM:(1761588) 3145730 353.175 517 8.611 731127349768068205 731117752592252846 5030 +1 2 0.037 0.037 -261.552 0.051 0.120 50.144 C21H18ClNO3 [M + K]+ C21H18ClKNO3+ LIEKKOSECRQYGL InChI=1S/C21H18ClNO3/c22-19-7-3-16(4-8-19)12-17-5-9-20(10-6-17)25-15-21(24)26-14-18-2-1-11-23-13-18/h1-11,13H,12,14-15H2 Acetic acid, 2-(4-(4-chlorobenzyl)phenoxy)-, 3-pyridinylmethyl ester C1=CC(=CN=C1)COC(=O)COC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl 4.800 42125 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(42125);DSSTox:(DTXSID30205703) 137506062338 406.059 517 8.611 731127338284063720 731117752630001586 5031 +1 1 0.056 0.056 -170.918 1.000 1.000 62.572 C18H26N2O5 [M + H]+ C18H27N2O5+ DZUUTHUOUNDTKL InChI=1S/C18H26N2O5/c1-23-14-10-13(11-15(24-2)18(14)25-3)12-16(21)19-7-6-17(22)20-8-4-5-9-20/h10-11H,4-9,12H2,1-3H3,(H,19,21) N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide COC1=CC(=CC(=C1OC)OC)CC(=O)NCCC(=O)N2CCCC2 1.000 18157046 PUBCHEM:(18157046) 2 351.192 517 8.611 731127345372437568 731117752667750326 5032 +1 5 0.028 0.041 -260.760 0.017 0.018 8.166 C19H17FO4 [M + H]+ C19H18FO4+ XIHRIUXMJXYVLJ InChI=1S/C19H17FO4/c1-3-22-19(21)18-12(2)24-17-9-8-14(10-15(17)18)23-11-13-6-4-5-7-16(13)20/h4-10H,3,11H2,1-2H3 ethyl 5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate CCOC(=O)C1=C(OC2=C1C=C(C=C2)OCC3=CC=CC=C3F)C 4.500 854513 COCONUT:(CNP0022906);PUBCHEM:(854513) 2097154 329.120 517 8.613 731127458874499223 731117752709693370 5033 +1 1 0.053 0.053 -70.764 0.999 0.997 21.853 C7H15O2P [M + K]+ C7H15KO2P+ DNRQKVJZKCHGRJ InChI=1S/C7H15O2P/c1-5-6-10(4,8)9-7(2)3/h5,7H,1,6H2,2-4H3 Isopropyl allylmethylphosphinate CC(C)OP(=O)(C)CC=C 0.900 201552 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(201552);DSSTox:(DTXSID00977824) 137506062338 201.044 517 8.615 731127351995243664 731117752751636414 5034 +1 1 0.911 0.911 -149.738 1.000 0.333 71.602 C16H17NO4 [M + H]+ C16H18NO4+ GZWWKXIXYHBDDX InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC 2.100 14707485;72737951 COCONUT:(CNP0169010);SUPERNATURAL:(SN0119798);KEGG:(C10444);PUBCHEM:(14707485 72737951);LOTUS:(Q105024693 Q105024694);PUBMED:(null) 271581506 288.124 517 8.616 731127353563913393 731117752789385154 5035 +1 1 0.801 0.980 -94.516 1.000 1.000 72.125 C17H21NO5 [M + H]+ C17H22NO5+ WAGZSQGCUXDBOA InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6,10-11H,5,7-9H2,1-3H3 "89-Dihydropiplartine COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCC=CC2=O 1.900 613753 COCONUT:(CNP0303709);CHEBI:(182635);SUPERNATURAL:(SN0404857);MESH:(613753);PUBCHEM:(613753);LOTUS:(Q104388793);GNPS:(CCMSLIB00000081549);PUBMED:(null) 271585382 320.150 517 8.616 731127353077374107 731117752831328198 5036 +1 1 0.783 0.883 -167.707 1.000 0.917 46.913 C17H21NO5 [M + Na]+ C17H21NNaO5+ WAGZSQGCUXDBOA InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6,10-11H,5,7-9H2,1-3H3 "89-Dihydropiplartine COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCC=CC2=O 1.900 613753 COCONUT:(CNP0303709);CHEBI:(182635);SUPERNATURAL:(SN0404857);MESH:(613753);PUBCHEM:(613753);LOTUS:(Q104388793);GNPS:(CCMSLIB00000081549);PUBMED:(null) 271585382 342.132 517 8.617 731127357015825636 731117752873271242 5037 +1 1 0.860 0.860 -125.618 1.000 1.000 75.476 C19H28N2O5 [M + H]+ C19H29N2O5+ PYTIEXWEZGDQLG InChI=1S/C19H28N2O5/c1-24-15-12-14(13-16(25-2)19(15)26-3)7-8-17(22)20-9-5-11-21-10-4-6-18(21)23/h12-13H,4-11H2,1-3H3,(H,20,22) N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)propanamide COC1=CC(=CC(=C1OC)OC)CCC(=O)NCCCN2CCCC2=O 1.300 30482637 PUBCHEM:(30482637) 2 365.207 517 8.617 731127411927654104 731117752911019982 5038 +1 1 0.268 0.268 -230.160 1.000 1.000 190.270 C17H23NO3 [M + H]+ C17H24NO3+ APZYKUZPJCQGPP InChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2 Tetrahydropiperine C1CCN(CC1)C(=O)CCCCC2=CC3=C(C=C2)OCO3 3.200 581676 COCONUT:(CNP0116175);NORMAN:(NS00027417);CHEBI:(184110);SUPERNATURAL:(SN0012264);PUBCHEM:(581676);DSSTox:(DTXSID00177988);LOTUS:(Q27269974);PUBMED:(null) 137710796898 290.176 517 8.618 731127374350884277 731117752952963026 5039 +1 5 0.106 0.106 -140.020 0.015 0.050 32.813 C23H15N3O3 [M + K]+ C23H15KN3O3+ BNOSAGKHYAMZGF InChI=1S/C23H15N3O3/c27-14-24-21-10-3-1-6-17(21)12-19-8-5-9-20(23(19)26-16-29)13-18-7-2-4-11-22(18)25-15-28/h1-11H,12-13H2 2,6-Bis(o-isocyanatobenzyl)phenyl isocyanate C1=CC=C(C(=C1)CC2=C(C(=CC=C2)CC3=CC=CC=C3N=C=O)N=C=O)N=C=O 8.200 88796 NORMAN:(NS00050973);PUBCHEM:(88796);DSSTox:(DTXSID10943454) 137439215618 420.075 517 8.618 731127816627661120 731117752990711766 5040 +1 1 0.014 0.014 -243.744 0.999 0.962 21.222 C17H21NO5 [M + K]+ C17H21KNO5+ DVDUDGVVEZOMLN InChI=1S/C17H21NO5/c1-3-5-11-21-16(19)18-15-10-8-7-9-14(15)13-23-17(20)22-12-6-4-2/h3-4,7-10H,1-2,5-6,11-13H2,(H,18,19) Carbonic acid (3-butenyl)[2-(3-butenyloxycarbonylamino)benzyl] ester C=CCCOC(=O)NC1=CC=CC=C1COC(=O)OCCC=C 3.800 101259538 PUBCHEM:(101259538) 2 358.106 517 8.619 731127416189067012 731117753028460506 5041 +1 1 0.077 0.077 -329.109 1.000 1.000 130.034 C17H21NO5 [M - H2O + H]+ C17H20NO4+ HXLHMIZTOIUOCA InChI=1S/C17H21NO5/c1-11(19)18-14(17(20)21)10-12-6-5-9-15(16(12)22-2)23-13-7-3-4-8-13/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21) 2-Acetamido-3-(3-cyclopentyloxy-2-methoxyphenyl)prop-2-enoic acid CC(=O)NC(=CC1=C(C(=CC=C1)OC2CCCC2)OC)C(=O)O 2.500 20849456;7328148;5704499;2747193 NORMAN:(NS00017088);PUBCHEM:(20849456 7328148 5704499 2747193);PUBMED:(null) 262210 302.139 517 8.621 731127465623134463 731117753066209246 5042 +1 1 0.027 0.027 -306.691 0.436 0.424 26.145 C13H14ClN5O2 [M + Na]+ C13H14ClN5NaO2+ LQYLQIVZSCODTL InChI=1S/C13H14ClN5O2/c1-20-9-4-3-8(5-10(9)21-2)6-18-19-13-11(15)12(14)16-7-17-13/h3-7H,15H2,1-2H3,(H,16,17,19) 4-chloro-6-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]pyrimidin-5-amine COC1=C(C=C(C=C1)C=NNC2=C(C(=NC=N2)Cl)N)OC 2.400 9685297;4894174;6225640 CHEBI:(121054);PUBCHEM:(9685297 4894174 6225640);PUBMED 98 330.074 517 8.621 731127362078350649 731117753103957986 5043 +1 1 0.152 0.152 -67.323 1.000 1.000 150.754 C15H24O [M - H2O + H]+ C15H23+ CONNBPFWSVVFMM InChI=1S/C15H24O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,14-16H,1,4,6-10H2,2-3H3 CC1=CCC(CC1)C(=C)CCC(C(=C)C)O 4.254 TeroMol:(TKC042744) 8388608 203.180 517 8.622 731127417095036687 731117753141706726 5044 +1 1 0.133 0.272 -193.817 1.000 0.983 44.100 C18H13NO4 [M + H]+ C18H14NO4+ DMUVYDGWZSUXBI InChI=1S/C18H13NO4/c1-21-13-4-2-12(3-5-13)16-11-23-17-10-14(22-9-8-19)6-7-15(17)18(16)20/h2-7,10-11H,9H2,1H3 2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetonitrile COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OCC#N 2.900 2015546 COCONUT:(CNP0407894);SUPERNATURAL:(SN0069933);PUBCHEM:(2015546) 3145730 308.092 517 8.623 731127420798607157 731117753179455466 5045 +1 1 0.488 0.488 -135.286 1.000 0.992 65.274 C13H15NO [M + H]+ C13H16NO+ JSIGICUAXLIURX InChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2 3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one C1CCN(C1)C(=O)C=CC2=CC=CC=C2 2.553 583163;765514;2056198 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0192642);HMDB:(HMDB0038835);CHEBI:(187055 157709);SUPERNATURAL:(SN0173903);FooDB:(FDB018270);PUBCHEM:(583163 765514 2056198);DSSTox:(DTXSID10940847 DTXSID701260488);LOTUS:(Q104399801 Q82917580 Q76145190);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 202.123 517 8.625 731127346911747177 731117753221398510 5046 +1 1 -Infinity -Infinity -149.702 1.000 1.000 59.704 C8H16N3O3 [M + H]+ C8H17N3O3+ IZMBTIWDQNQFRU InChI=1S/C8H16N3O3/c1-5(9-7(3)12)11(14)6(2)10-8(4)13/h5-6H,1-4H3,(H,9,12)(H,10,13) [[Bis[1-(acetylamino)ethyl]amino]oxy]radical CC(NC(=O)C)N(C(C)NC(=O)C)[O] -0.500 101565613 PUBCHEM:(101565613) 2 203.126 518 8.625 731127354159504582 731117753301090294 5048 +1 1 0.620 0.620 -132.535 1.000 1.000 186.811 C18H23NO3 [M + H]+ C18H24NO3+ UUHCCOYKUNWUQJ InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one C1CCN(C1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3 3.500 85345526;131752414;10957591 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0160924);HMDB:(HMDB0038648 HMDB0302870);CHEBI:(174172);SUPERNATURAL:(SN0380319);FooDB:(FDB006610 FDB018043);PUBCHEM:(85345526 131752414 10957591);DSSTox:(DTXSID501016732);LOTUS:(Q105279325 Q105279324);PUBCHEMANNOTATIONDRUG:(null) 138297737258 302.176 518 8.625 731127398447160883 731117753259147250 5047 +1 1 0.549 0.549 -331.320 0.973 0.978 31.905 C31H31NO6 [M + H]+ C31H32NO6+ SXFGKHMXSRVZFU InChI=1S/C31H31NO6/c1-20-26(21(2)32)18-25(19-36-29(33)22-12-6-3-7-13-22)28(38-31(35)24-16-10-5-11-17-24)27(20)37-30(34)23-14-8-4-9-15-23/h3-17,20,25-28,32H,18-19H2,1-2H3 [(1R,2R,3R,4S,5S)-2,3-dibenzoyloxy-5-ethanimidoyl-4-methylcyclohexyl]methyl benzoate CC1C(CC(C(C1OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)C(=N)C 6.000 121339047 PUBCHEM:(121339047) 2 514.223 518 8.626 731127350023920760 731117753338839034 5049 +1 5 0.157 0.157 -151.895 0.028 0.031 22.072 C21H11ClO3 [M + H]+ C21H12ClO3+ RQVCFCYCMAVXFD InChI=1S/C21H11ClO3/c22-13-7-5-12(6-8-13)18-11-24-19-10-20-16(9-17(18)19)14-3-1-2-4-15(14)21(23)25-20/h1-11H 15-(4-chlorophenyl)-9,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(17),2(7),3,5,10,12(16),14-heptaen-8-one C1=CC=C2C(=C1)C3=CC4=C(C=C3OC2=O)OC=C4C5=CC=C(C=C5)Cl 5.700 707805 COCONUT:(CNP0365892);SUPERNATURAL:(SN0332757);PUBCHEM:(707805) 3145730 347.046 518 8.628 731127361335958834 731117753540165634 5051 +1 2 0.041 0.064 -563.837 0.146 0.148 25.332 C33H35N3O5 [M + H]+ C33H36N3O5+ OCFWHVTUGAXYFE InChI=1S/C33H35N3O5/c1-5-18-41-27-17-12-21(19-28(27)40-7-3)25-20-35-32(38)36(22-13-15-23(16-14-22)39-6-2)31(37)33(35,4)30-29(25)24-10-8-9-11-26(24)34-30/h8-17,19,25,34H,5-7,18,20H2,1-4H3 8-(3-ethoxy-4-propoxyphenyl)-4-(4-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(9),10,12,14-tetraene-3,5-dione CCCOC1=C(C=C(C=C1)C2CN3C(=O)N(C(=O)C3(C4=C2C5=CC=CC=C5N4)C)C6=CC=C(C=C6)OCC)OCC 6.000 95373204;95373205;16404888;4966708 COCONUT:(CNP0389288);SUPERNATURAL:(SN0261455);PUBCHEM:(95373204 95373205 16404888 4966708) 3145730 554.266 518 8.629 731127399810309706 731117753594691590 5052 +1 1 0.053 0.053 -164.904 0.999 1.000 51.978 C11H18N2O2 [M + Na]+ C11H18N2NaO2+ UMDVIWOAFDEGOC InChI=1S/C11H18N2O2/c1-10-4-2-3-5-13(10)11(14)12-6-8-15-9-7-12/h2,4,10H,3,5-9H2,1H3 [(6S)-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone CC1C=CCCN1C(=O)N2CCOCC2 0.500 162394456 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(162394456) 16777218 233.126 518 8.629 731127364175502660 731117753636634634 5053 +1 1 0.138 0.138 -153.937 1.000 1.000 240.482 C14H16O3 [M + H]+ C14H17O3+ IYMJMWNDRCWQPW InChI=1S/C14H16O3/c1-8(2)12-6-10-5-11(9(3)15)14(16-4)7-13(10)17-12/h5,7,12H,1,6H2,2-4H3 6-Methoxytremetone CC(=C)C1CC2=CC(=C(C=C2O1)OC)C(=O)C 2.900 10585660;13164965;13164966 COCONUT:(CNP0293589);SUPERNATURAL:(SN0158730);PUBCHEM:(10585660 13164965 13164966);LOTUS:(Q105122822 Q104401895);PUBMED:(null);KNAPSACK:(IYMJMWNDRCWQPW-UHFFFAOYSA-N) 271581266 233.118 518 8.630 731127364813036879 731117753678577678 5054 +1 1 0.066 0.090 -378.397 0.611 0.307 55.744 C28H28N2O7S [M + Na]+ C28H28N2NaO7S+ NJBYWXOULUWFJQ InChI=1S/C28H28N2O7S/c1-5-6-15-37-20-13-9-18(10-14-20)23(31)21-22(17-7-11-19(35-3)12-8-17)30(26(33)24(21)32)28-29-16(2)25(38-28)27(34)36-4/h7-14,22,31H,5-6,15H2,1-4H3 methyl 2-[(2R)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CC=C(C=C4)OC)O 5.700 16429019;5939315;98128683;98128684;3848763 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(16429019 5939315 98128683 98128684 3848763) 67108866 559.153 518 8.631 731127431926095790 731117753766658070 5056 +1 1 0.925 0.925 -73.637 1.000 0.994 56.005 C15H15NO3 [M + H]+ C15H16NO3+ FQYVUMJDIVQUCW InChI=1S/C15H15NO3/c1-18-13-7-4-12(5-8-13)6-9-15(17)16-11-14-3-2-10-19-14/h2-10H,11H2,1H3,(H,16,17) N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enamide COC1=CC=C(C=C1)C=CC(=O)NCC2=CC=CO2 2.200 707181;2787200 SUPERNATURAL:(SN0093182);PUBCHEM:(707181 2787200) 1048578 258.113 518 8.631 731127365899361627 731117753812795418 5057 +1 1 0.058 0.058 -130.260 0.999 0.858 8.166 C14H15NO2 [M + Na]+ C14H15NNaO2+ OJKIUURDWZWFAM InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17) 2-[4-(2,5-Dimethylpyrrol-1-yl)phenyl]acetate CC1=CC=C(N1C2=CC=C(C=C2)CC(=O)O)C 2.600 4389138;767161 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(4389138 767161);DSSTox:(DTXSID40354236);PUBMED:(null) 137455730754 252.100 518 8.632 731127396299677217 731117753854738462 5058 +1 1 0.379 0.379 -80.662 1.000 1.000 59.603 C14H15NO2 [M + H]+ C14H16NO2+ RDZBBIIEQQFVNI InChI=1S/C14H15NO2/c1-3-5-14(16)15-11-4-6-12-7-9-13(17-2)10-8-12/h3,5,7-10H,11H2,1-2H3,(H,15,16) (E)-N-(3-(4-methoxyphenyl)prop-2-yn-1-yl)but-2-enamide CC=CC(=O)NCC#CC1=CC=C(C=C1)OC 2.200 90548906 PUBCHEM:(90548906) 2 230.118 518 8.633 731127357930183964 731117753947013158 5060 +1 1 0.053 0.065 -519.839 0.992 0.996 47.430 C28H26N2O11 [M + H]+ C28H27N2O11+ OXMAIWPKYNHSOM InChI=1S/C28H26N2O11/c1-11(2)27(37)41-28(6)25(39-13(4)32)21-19(24(38-12(3)31)26(28)40-14(5)33)18-20(30(21)10-29)23(36)17-15(22(18)35)8-7-9-16(17)34/h7-9,11,24-26,34H,1-6H3 3-O-Isobutyrylkinamycin C CC(C)C(=O)OC1(C(C(C2=C(C1OC(=O)C)N(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)C#N)OC(=O)C)OC(=O)C)C 2.700 163054233;139589272 COCONUT:(CNP0339436);SUPERNATURAL:(SN0277805);PUBCHEM:(163054233 139589272);LOTUS:(Q105202776);KNAPSACK:(OXMAIWPKYNHSOM-UHFFFAOYSA-N) 271581202 567.161 518 8.634 731127476469604742 731117753988956202 5061 +1 2 0.025 0.025 -436.882 0.396 0.144 44.401 C15H16N2O5S [M + K]+ C15H16KN2O5S+ KWOPGQHDAHERLP InChI=1S/C15H16N2O5S/c1-21-15(18)11-22-13-2-4-14(5-3-13)23(19,20)17-10-12-6-8-16-9-7-12/h2-9,17H,10-11H2,1H3 2-[4-(Pyridin-4-ylmethylsulfamoyl)phenoxy]acetic acid methyl ester COC(=O)COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=NC=C2 1.200 893921 CHEBI:(121122);PUBCHEM:(893921);PUBMED:(null) 98 375.041 518 8.634 731127373738515883 731117754030899246 5062 +1 5 0.058 0.058 -298.383 0.033 0.027 26.048 C25H23F6N3O6 [M + H]+ C25H24F6N3O6+ WRHFVERYMSVHFR InChI=1S/C25H23F6N3O6/c1-12-5-19(17-8-14-3-4-32(21(35)36)18(14)10-20(17)34(12)22(37)38)33(23(39)40-2)11-13-6-15(24(26,27)28)9-16(7-13)25(29,30)31/h6-10,12,19H,3-5,11H2,1-2H3,(H,35,36)(H,37,38) (5S,7R)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-g]quinoline-1,8-dicarboxylic acid CC1CC(C2=C(N1C(=O)O)C=C3C(=C2)CCN3C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C(=O)OC 4.400 20638097 PUBCHEM:(20638097) 2 576.156 518 8.635 731127367145069930 731117754077036594 5063 +1 1 0.150 0.150 -202.414 1.000 0.900 45.593 C17H17NO3 [M + H]+ C17H18NO3+ YCSMIPXQNWXSAJ InChI=1S/C17H17NO3/c1-20-15-8-3-13(4-9-15)5-12-17(19)18-14-6-10-16(21-2)11-7-14/h3-12H,1-2H3,(H,18,19) N,3-bis(4-methoxyphenyl)prop-2-enamide COC1=CC=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)OC 3.388 668249;668250 SUPERNATURAL:(SN0446775);PUBCHEM:(668249 668250);DSSTox:(DTXSID00349906) 137440002050 284.129 518 8.635 731127402163314272 731117754114785334 5064 +1 1 0.116 0.116 -285.983 0.995 0.983 24.281 C32H31N3O5 [M + H]+ C32H32N3O5+ FZXMNLYXCNHYFJ InChI=1S/C32H31N3O5/c1-36-27-15-9-24(10-16-27)32(25-11-17-28(37-2)18-12-25,26-13-19-29(38-3)20-14-26)35-33-22-39-40-31-21-8-23-6-4-5-7-30(23)34-31/h4-21,33,35H,22H2,1-3H3 1-(Quinolin-2-ylperoxymethyl)-2-[tris(4-methoxyphenyl)methyl]hydrazine COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)NNCOOC4=NC5=CC=CC=C5C=C4 6.600 22976758 PUBCHEM:(22976758) 2 538.234 518 8.635 731127422044315467 731117754160922682 5065 +1 1 0.037 0.037 -345.276 0.999 0.999 31.334 C16H9ClFN3O2 [M + H]+ C16H10ClFN3O2+ TVXJHWQSLDWOGS InChI=1S/C16H9ClFN3O2/c17-11-7-13-10(6-12(11)18)14(15(16(22)23)21-20-13)19-8-9-4-2-1-3-5-9/h1-8H,(H,22,23) 7-Chloro-6-fluoro-4-((phenylmethylene)amino)-3-cinnolinecarboxylic acid C1=CC=C(C=C1)C=NC2=C(N=NC3=CC(=C(C=C32)F)Cl)C(=O)O 3.100 3074582 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3074582) 67108866 330.043 518 8.636 731127381275680226 731117754202865726 5066 +1 1 0.041 0.041 -480.418 0.996 0.999 43.751 C28H25F3N4O3 [M + K]+ C28H25F3KN4O3+ STXRWJQLXALQCH InChI=1S/C28H25F3N4O3/c1-33(2)21-9-6-17(7-10-21)26(37)34-12-13-35-24(16-34)25(36)32-23-11-8-19(15-22(23)27(35)38)18-4-3-5-20(14-18)28(29,30)31/h3-11,14-15,24H,12-13,16H2,1-2H3,(H,32,36) 13-[4-(dimethylamino)benzoyl]-5-[3-(trifluoromethyl)phenyl]-1,9,13-triazatricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-triene-2,10-dione CN(C)C1=CC=C(C=C1)C(=O)N2CCN3C(C2)C(=O)NC4=C(C3=O)C=C(C=C4)C5=CC(=CC=C5)C(F)(F)F 4.000 7051636;3770140 COCONUT:(CNP0025656);SUPERNATURAL:(SN0355251);PUBCHEM:(7051636 3770140) 3145730 561.154 518 8.636 731127441409417144 731117754249003074 5067 +1 3 0.055 0.055 -583.710 0.026 0.015 13.012 C28H29NO12S [M + H]+ C28H30NO12S+ MPYSQDHQADOJMQ InChI=1S/C28H29NO12S/c1-12-23(20-11-42-13(2)29-20)24(34)19-8-7-18(9-21(19)36-12)40-28-27(39-17(6)33)26(38-16(5)32)25(37-15(4)31)22(41-28)10-35-14(3)30/h7-9,11,22,25-28H,10H2,1-6H3 [3,4,5-tris(acetyloxy)-6-{[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4=CSC(=N4)C 2.600 95369652;95369653;9511963;9511965;9511966;9511967;16396013;3625170 COCONUT:(CNP0234507);SUPERNATURAL:(SN0232229);PUBCHEM:(95369652 95369653 9511963 9511965 9511966 9511967 16396013 3625170) 3145730 604.151 518 8.636 731127369942670753 731117754290946118 5068 +1 5 0.012 0.012 -236.305 0.020 0.016 42.682 C14H16NO4P [M + K]+ C14H16KNO4P+ HMWKGHXCMUCKRY InChI=1S/C14H16NO4P/c1-2-18-20(17,14-6-4-3-5-7-14)19-13-10-8-12(15-16)9-11-13/h3-11,15-16H,2H2,1H3 CCOP(=O)(C1=CC=CC=C1)OC2=CC=C(C=C2)NO 3.021 NORMAN:(NS00103660) 262144 332.043 518 8.638 731127375361711568 731117754332889162 5069 +1 1 0.922 0.922 -85.244 1.000 1.000 70.274 C16H19NO2 [M + H]+ C16H20NO2+ QDAARMDLSCDBFU InChI=1S/C16H19NO2/c18-15-10-8-14(9-11-15)6-2-3-7-16(19)17-12-4-1-5-13-17/h2-3,6-11,18H,1,4-5,12-13H2 5-(4-hydroxyphenyl)-1-(piperidin-1-yl)penta-2,4-dien-1-one C1CCN(CC1)C(=O)C=CC=CC2=CC=C(C=C2)O 3.080 86001004;10131321;131752556 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0106771);HMDB:(HMDB0039125);CHEBI:(169029);SUPERNATURAL:(SN0302048);MESH:(10131321);FooDB:(FDB018637);PUBCHEM:(86001004 10131321 131752556);DSSTox:(DTXSID101319112);LOTUS:(Q105218687 Q27265139);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737326 258.149 518 8.641 731127379660873174 731117754374832206 5070 +1 1 0.160 0.160 -128.214 1.000 1.000 145.897 C13H22N2O2 [M + H]+ C13H23N2O2+ DPCBCXQMJINEPK InChI=1S/C13H22N2O2/c1-4-11-5-6-12(17-11)8-14-9-13(16)15-7-10(2)3/h5-6,10,14H,4,7-9H2,1-3H3,(H,15,16) 2-[(5-ethylfuran-2-yl)methylamino]-N-(2-methylpropyl)acetamide CCC1=CC=C(O1)CNCC(=O)NCC(C)C 1.900 112699465 PUBCHEM:(112699465) 2 239.176 519 8.646 731127466063536406 731117754416775250 5071 +1 1 0.185 0.185 -231.824 1.000 1.000 133.401 C13H19NO2 [M + H]+ C13H20NO2+ OYRIKLVYHTWHCZ InChI=1S/C13H19NO2/c1-9-8-12(10(2)16-9)13(15)14-11-6-4-3-5-7-11/h8,11H,3-7H2,1-2H3,(H,14,15) Cyclafuramid CC1=CC(=C(O1)C)C(=O)NC2CCCCC2 2.900 93178 NORMAN:(NS00029739);PUBCHEM:(93178);DSSTox:(DTXSID0041808);PUBMED:(null) 137439215682 222.149 519 8.648 731127423264857965 731117754458718294 5072 +1 2 0.068 0.068 -209.252 0.450 0.193 14.288 C13H22N2O2 [M + Na]+ C13H22N2NaO2+ IYJMQRLCWBFHJL InChI=1S/C13H22N2O2/c16-12-14-10-8-6-4-2-1-3-5-7-9-11-15-13-17/h1-11H2 Undecane-1,11-diyl diisocyanate C(CCCCCN=C=O)CCCCCN=C=O 5.900 12863492 NORMAN:(NS00038019);PUBCHEM:(12863492);DSSTox:(DTXSID00229476) 137439215618 261.158 519 8.648 731127368927649151 731117754500661338 5073 +1 1 0.048 0.048 -434.370 1.000 0.814 63.723 C32H36N2O10 [M + H]+ C32H37N2O10+ RNSJVYIMABJRIN InChI=1S/C32H36N2O10/c1-42-17-10-19-25(21(11-17)43-31-30(41)29(40)27(38)22(14-35)44-31)28(39)24-18(26(19)37)8-15(9-20(24)36)12-32(6-2-3-7-32)16-4-5-23(33)34-13-16/h4-5,8-11,13,22-23,27,29-31,34-36,38,40-41H,2-3,6-7,12,14,33H2,1H3 COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CC5(CCCC5)C6=CNC(C=C6)N 2.800 163162675;163162676 COCONUT:(CNP0465704);SUPERNATURAL:(SN0330371);PUBCHEM:(163162675 163162676) 3145730 609.245 519 8.649 731127668019275390 731117754546798686 5074 +1 1 0.346 0.346 -283.166 1.000 1.000 127.467 C18H19NO4 [M + H]+ C18H20NO4+ DSRNKUZOWRFQFO InChI=1S/C18H19NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,20H,2-6,10H2,1H3 4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),2,4,13,15(19)-pentaen-3-ol COC1=CC23CCCN2CCC4=CC5=C(C=C4C3=C1O)OCO5 1.900 162911788;162911789 COCONUT:(CNP0180665);SUPERNATURAL:(SN0074417);PUBCHEM:(162911788 162911789);LOTUS:(Q104987973 Q104987974) 271581186 314.139 519 8.650 731127387953012216 731117754597130338 5075 +1 1 0.241 0.241 -314.516 1.000 1.000 123.407 C30H34N2O10 [M + H]+ C30H35N2O10+ DPCSEVYFKARPBN InChI=1S/C30H34N2O10/c1-9-12(2)30(39)42-11-17-18-15(22(33)13(3)27(40-7)25(18)36)10-16-19-20(23(34)14(4)28(41-8)26(19)37)24(35)21(31(5)6)29(38)32(16)17/h9-10,17,21,33-34,36-37H,11H2,1-8H3 [(9R)-6-(dimethylamino)-1,4,10,13-tetrahydroxy-2,11-dimethoxy-3,12-dimethyl-5,7-dioxo-9H-isoquinolino[3,2-a][2]benzazepin-9-yl]methyl (Z)-2-methylbut-2-enoate CC=C(C)C(=O)OCC1C2=C(C=C3N1C(=O)C(C(=O)C4=C3C(=C(C(=C4O)C)OC)O)N(C)C)C(=C(C(=C2O)OC)C)O 3.800 70950435 PUBCHEM:(70950435) 2 583.229 519 8.651 731127821614688584 731117754639073382 5076 +1 1 0.280 0.397 -95.644 1.000 1.000 197.851 C12H14O4 [M + H]+ C12H15O4+ XKCIPTFOQRVXGG InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4-6H,7H2,1-3H3 4,7-dimethoxy-5-(prop-1-en-1-yl)-2H-1,3-benzodioxole CC=CC1=CC(=C2C(=C1OC)OCO2)OC 2.700 53397165;15559838;97106831 COCONUT:(CNP0269607);SUPERNATURAL:(SN0432373);MESH:(15559838);PUBCHEM:(53397165 15559838 97106831);DSSTox:(DTXSID401318670 DTXSID40694346);LOTUS:(Q82623424 Q105329407);PUBMED:(null) 137710534726 223.097 519 8.652 731127393426578947 731117754693599338 5077 +1 1 0.364 0.482 -78.627 1.000 0.236 77.831 C22H26O7 [M + H]+ C22H27O7+ WNEWYJBAIPHOET InChI=1S/C22H26O7/c1-24-17-7-12(5-6-16(17)23)20-14-10-29-21(15(14)11-28-20)13-8-18(25-2)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3 Praderin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC 2.600 14134108;14134109;102066407;162914913;162914914;25226993 COCONUT:(CNP0184030);SUPERNATURAL:(SN0414768);PUBCHEM:(14134108 14134109 102066407 162914913 162914914 25226993);LOTUS:(Q105309027 Q105309032 Q105309030);KNAPSACK:(WNEWYJBAIPHOET-UHFFFAOYSA-N) 271581202 403.176 519 8.653 731127689343117058 731117754739736686 5078 +1 1 0.308 0.308 -225.246 1.000 0.499 64.959 C23H28O6 [M + H3N + H]+ C23H32NO6+ IYHIDVFUEBFZJV InChI=1S/C23H28O6/c1-14(12-27-16(3)24)15(2)23(17-6-8-19(25-4)21(10-17)26-5)18-7-9-20-22(11-18)29-13-28-20/h6-11,14-15,23H,12-13H2,1-5H3 4-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl acetate CC(COC(=O)C)C(C)C(C1=CC2=C(C=C1)OCO2)C3=CC(=C(C=C3)OC)OC 4.900 14655069;102056208;162907944 COCONUT:(CNP0176530);SUPERNATURAL:(SN0158578);PUBCHEM:(14655069 102056208 162907944);LOTUS:(Q105122747) 271581186 418.223 519 8.653 731127699556247363 731117754781679730 5079 +1 1 0.042 0.042 -623.571 1.000 1.000 146.743 C33H47NO6 [M + H]+ C33H48NO6+ YLDXDJDYDUJIIP InChI=1S/C33H47NO6/c1-31-16-12-24(35)20-23(31)8-9-25-26(31)13-17-32(2)27(25)14-18-33(32,39)28(36)21-40-30(38)11-10-29(37)34-19-15-22-6-4-3-5-7-22/h6,20,25-27,39H,3-5,7-19,21H2,1-2H3,(H,34,37) 2-{1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-oxoethyl 3-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)COC(=O)CCC(=O)NCCC5=CCCCC5)O)C 5.293 124900830;124900832;16405763;124488815;124488816;162986693;162986694;99569588;73256109;133549034 COCONUT:(CNP0259290);SUPERNATURAL:(SN0453407);PUBCHEM:(124900830 124900832 16405763 124488815 124488816 162986693 162986694 99569588 73256109 133549034) 3145730 554.348 519 8.654 731127525538767557 731117754823622774 5080 +1 1 0.309 0.309 -446.904 1.000 1.000 71.385 C22H29NO7 [M + H]+ C22H30NO7+ NROYBVVPOXQXNS InChI=1S/C22H29NO7/c1-23-13-30-20-10-14(5-8-18(20)26)3-6-16(24)12-17(25)7-4-15-9-19(27)22(28)21(11-15)29-2/h5,8-11,17,23,25-28H,3-4,6-7,12-13H2,1-2H3 7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-{4-hydroxy-3-[(methylamino)methoxy]phenyl}heptan-3-one CNCOC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C(=C2)OC)O)O)O)O 2.000 162837320;162837321 COCONUT:(CNP0098615);SUPERNATURAL:(SN0253371);PUBCHEM:(162837320 162837321) 3145730 420.203 519 8.656 731127381292457452 731117754865565818 5081 +1 1 0.343 0.343 -80.305 1.000 1.000 313.352 C15H18O4 [M + H]+ C15H19O4+ PNMKDWVKEBNNFG InChI=1S/C15H18O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h9-14,16-17H,1-5H2 9Alpha-Hydroxyzaluzalin C C=C1C2CC(C(=C)C2C3C(CC1O)C(=C)C(=O)O3)O 0.200 21629858;163094294;101938089;76308775;73814574 COCONUT:(CNP0415437);TeroMol:(TKC132344 TKC132345 TKC030415);SUPERNATURAL:(SN0290236);PUBCHEM:(21629858 163094294 101938089 76308775 73814574);LOTUS:(Q105212039 Q105212036 Q105212035);PUBMED:(null);KNAPSACK:(PNMKDWVKEBNNFG-UHFFFAOYSA-N) 279969874 263.128 519 8.656 731127411952819938 731117754911703166 5082 +1 1 0.019 0.019 -160.468 1.000 1.000 255.327 C15H17O3 [M + H]+ C15H18O3+ WFUCMCYBJRLTMV InChI=1S/C15H17O3/c1-3-14(16)12(2)15(17)18-11-7-10-13-8-5-4-6-9-13/h4-10H,3,11H2,1-2H3 1-Propionyl-1-(cinnamyloxycarbonyl)ethylradical CCC(=C(C)C(=O)OCC=CC1=CC=CC=C1)[O] 3.900 101239014 PUBCHEM:(101239014) 2 246.125 519 8.657 731127414888832750 731117755037532294 5085 +1 1 0.026 0.026 -371.632 1.000 1.000 106.250 C30H36N2O8 [M + H]+ C30H37N2O8+ QHZVCUYLHZZXQD InChI=1S/C30H36N2O8/c1-9-37-27(33)23-17(5)31(18(6)24(23)28(34)38-10-2)21-13-15-22(16-14-21)32-19(7)25(29(35)39-11-3)26(20(32)8)30(36)40-12-4/h13-16H,9-12H2,1-8H3 Tetraethyl 1,1'-(1,4-phenylene)bis(2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate) CCOC(=O)C1=C(N(C(=C1C(=O)OCC)C)C2=CC=C(C=C2)N3C(=C(C(=C3C)C(=O)OCC)C(=O)OCC)C)C 5.200 3494754 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3494754);DSSTox:(DTXSID70393017) 137506062338 553.255 520 8.659 731127451417026607 731117755079475338 5086 +1 1 0.668 0.668 -150.520 0.999 0.768 77.245 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 520 8.660 731128474739129250 731117755129806990 5087 +1 1 0.230 0.230 -210.870 1.000 1.000 123.661 C18H25NO4 [M + H]+ C18H26NO4+ VQSQSUYRXMDKNE InChI=1S/C18H25NO4/c1-13(2)11-19-18(21)10-15(20)6-4-3-5-14-7-8-16-17(9-14)23-12-22-16/h4,6-9,13,15,20H,3,5,10-12H2,1-2H3,(H,19,21) (E)-7-(1,3-benzodioxol-5-yl)-3-hydroxy-N-(2-methylpropyl)hept-4-enamide CC(C)CNC(=O)CC(C=CCCC1=CC2=C(C=C1)OCO2)O 2.700 10881720 PUBCHEM:(10881720) 2 320.186 520 8.661 731127421230620480 731117755171750034 5088 +1 1 0.045 0.045 -427.037 1.000 0.695 73.715 C25H37NO7 [M + H]+ C25H38NO7+ BZPQEKVHGGGNHJ InChI=1S/C25H37NO7/c1-5-26-10-22(11-29-2)7-6-16(31-4)24-14-8-13-15(30-3)9-23(17(14)18(13)27)25(21(24)26,33-12-32-23)20(28)19(22)24/h13-19,21,27H,5-12H2,1-4H3 Ilidine CCN1CC2(CCC(C34C2C(=O)C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)OC)COC 0.000 102060375 SUPERNATURAL:(SN0039771);PUBCHEM:(102060375);LOTUS:(Q104394335) 269484034 464.265 520 8.661 731127419393515295 731117755217887382 5089 +1 2 0.025 0.025 -194.774 0.479 0.745 70.885 C17H30N4O5S [M + H]+ C17H31N4O5S+ BYPCDTFAYNTFMO InChI=1S/C17H30N4O5S/c1-17(2,21-27(7,22)23)11-20-16(18-3)19-10-12-8-13(24-4)15(26-6)14(9-12)25-5/h8-9,21H,10-11H2,1-7H3,(H2,18,19,20) 1-[2-(Methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine CC(C)(CNC(=NC)NCC1=CC(=C(C(=C1)OC)OC)OC)NS(=O)(=O)C 0.700 111786385 PUBCHEM:(111786385) 2 403.203 520 8.662 731127449613475848 731117755264024730 5090 +1 2 0.014 0.014 -326.755 0.184 0.243 40.282 C18H38O10 [M + Na]+ C18H38NaO10+ YZUUTMGDONTGTN InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol C(COCCOCCOCCOCCOCCOCCOCCOCCO)O -2.300 4867 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0284164);NORMAN:(NS00010525);PUBCHEMANNOTATIONSAFETYANDTOXIC;CHEBI:(39784);SUPERNATURAL:(SN0464673);PUBCHEM:(4867);DSSTox:(DTXSID10187492);GNPS:(CCMSLIB00003138595);MACONDA:(CON00076);PUBMED 137526252642 437.237 520 8.663 731127825045629306 731117755305967774 5091 +1 1 0.035 0.035 -417.263 0.897 0.869 20.731 C27H35N3O4 [M + H]+ C27H36N3O4+ VLTYMCONXYVNPT InChI=1S/C27H35N3O4/c1-5-33-24-9-7-8-21(25(24)31)23-17-22(20-11-10-18(3)19(4)16-20)28-27(29-23)12-14-30(15-13-27)26(32)34-6-2/h7-11,16,23,29,31H,5-6,12-15,17H2,1-4H3 ethyl (2S)-4-(3,4-dimethylphenyl)-2-(3-ethoxy-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate CCOC1=CC=CC(=C1O)C2CC(=NC3(N2)CCN(CC3)C(=O)OCC)C4=CC(=C(C=C4)C)C 3.800 95113290;95113291;53197786 SUPERNATURAL:(SN0393726);PUBCHEM:(95113290 95113291 53197786) 1048578 466.271 520 8.663 731127396442283559 731117755356299426 5092 +1 1 0.280 0.280 -187.232 0.995 0.930 10.012 C23H30O7 [M + K]+ C23H30KO7+ SYDIOWIZPDCBBT InChI=1S/C23H30O7/c1-13(10-16(22(26)29-5)11-14(2)8-9-24)6-7-17-20(25)19-18(12-30-23(19)27)15(3)21(17)28-4/h6,8,16,24-25H,7,9-12H2,1-5H3 methyl (E)-6-hydroxy-2-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-4-methylhex-4-enoate CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CC(CC(=CCO)C)C(=O)OC)O 4.300 68382781 PUBCHEM:(68382781) 2 457.163 520 8.664 731127402406583915 731117755398242470 5093 +1 1 0.446 0.738 -84.911 1.000 0.466 71.884 C23H30O7 [M + H3N + H]+ C23H34NO7+ BJMZZPKIBSAQBA InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3 Rel-(7R8S7'S8'S)-4'-Hydroxy-3453'5'-Pentamethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 102520995;14352166;14352167;162936778;76335614;24796592 COCONUT:(CNP0206961);SUPERNATURAL:(SN0027293);PUBCHEM:(102520995 14352166 14352167 162936778 76335614 24796592);LOTUS:(Q104937190 Q103816797 Q104937189 Q104937191);PUBMED:(null) 271581250 436.234 520 8.666 731127451064705044 731117755448574122 5094 +1 3 0.028 0.028 -324.168 0.026 0.258 38.728 C22H40O10 [M + H]+ C22H41O10+ OPBBSKOPKBAUHX InChI=1S/C22H40O10/c1-11-20(23)14(24-4)8-18(28-11)31-22-13(3)30-19(10-16(22)26-6)32-21-12(2)29-17(27-7)9-15(21)25-5/h11-23H,8-10H2,1-7H3 6-({6-[(4,6-dimethoxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-ol CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC)C)C)OC)O 0.800 102031975;102031976;101921400;101921401;162853725;162853726 COCONUT:(CNP0116387);SUPERNATURAL:(SN0271425);PUBCHEM:(102031975 102031976 101921400 101921401 162853725 162853726) 3145730 465.268 520 8.666 731127454449508446 731117755498905774 5095 +1 1 0.519 0.666 -80.067 0.986 0.989 41.182 C23H30O7 [M + Na]+ C23H30NaO7+ NRYABYTUBVDSHN InChI=1S/C23H30O7/c1-12-13(2)21(15-10-18(26-4)23(29-7)19(11-15)27-5)30-20(12)14-8-16(24)22(28-6)17(9-14)25-3/h8-13,20-21,24H,1-7H3 Schinlignin A CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)O)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 75311492;15735798;86576148;49871578 COCONUT:(CNP0293669);SUPERNATURAL:(SN0253652);PUBCHEM:(75311492 15735798 86576148 49871578);LOTUS:(Q105184913);PUBMED:(null) 271581250 441.189 520 8.667 731127444123131876 731117755599569078 5097 +1 1 0.397 0.639 -102.352 1.000 0.998 67.134 C23H30O7 [M - H2O + H]+ C23H29O6+ BJMZZPKIBSAQBA InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3 Rel-(7R8S7'S8'S)-4'-Hydroxy-3453'5'-Pentamethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 102520995;14352166;14352167;162936778;76335614;24796592 COCONUT:(CNP0206961);SUPERNATURAL:(SN0027293);PUBCHEM:(102520995 14352166 14352167 162936778 76335614 24796592);LOTUS:(Q104937190 Q103816797 Q104937189 Q104937191);PUBMED:(null) 271581250 401.197 520 8.667 731127400129076821 731117755654095034 5098 +1 1 0.326 0.326 -330.951 1.000 1.000 79.482 C17H23NO4 [M + H]+ C17H24NO4+ GGOVLAUMYLPYAZ InChI=1S/C17H23NO4/c1-20-14-11-13(12-15(21-2)17(14)22-3)7-8-16(19)18-9-5-4-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3 1-(piperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2 2.600 120500;1051540 COCONUT:(CNP0286424);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0105199);PUBCHEM:(120500 1051540);PUBMED:(null) 70254658 306.171 520 8.669 731127402809237110 731117755700232382 5099 +1 1 0.244 0.244 -195.444 1.000 1.000 172.942 C23H32O7 [M + H]+ C23H33O7+ SVRVYSPHALZKSA InChI=1S/C23H32O7/c1-26-19-7-6-15(10-20(19)27-2)8-17(13-24)18(14-25)9-16-11-21(28-3)23(30-5)22(12-16)29-4/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3 2-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC 3.100 14655037;14655038 COCONUT:(CNP0176977);SUPERNATURAL:(SN0356628);PUBCHEM:(14655037 14655038);LOTUS:(Q105262405) 271581186 421.223 520 8.669 731127442101477326 731117755746369730 5100 +1 1 0.242 0.242 -122.568 0.984 0.957 162.770 C11H13NO4S [M + K]+ C11H13KNO4S+ SJXNZIGVAWVGSA InChI=1S/C11H13NO4S/c1-8(13)7-17(15,16)11-5-3-10(4-6-11)12-9(2)14/h3-6H,7H2,1-2H3,(H,12,14) N-[4-(2-oxopropylsulfonyl)phenyl]acetamide CC(=O)CS(=O)(=O)C1=CC=C(C=C1)NC(=O)C 0.500 326892 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(326892);DSSTox:(DTXSID40316096) 137506062338 294.019 520 8.670 731127460401225920 731117755788312774 5101 +1 2 0.045 0.045 -209.305 0.195 0.070 9.253 C16H19NO8 [M + Na]+ C16H19NNaO8+ BQIOAYLGMWMRRP InChI=1S/C16H19NO8/c1-22-14(20)12(9-18)25-16(13(19)15(21)23-2)24-11(8-17)10-6-4-3-5-7-10/h3-7,11-13,16,18-19H,9H2,1-2H3 methyl 3-[cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoate COC(=O)C(CO)OC(C(C(=O)OC)O)OC(C#N)C1=CC=CC=C1 0.100 163005576;85189138;131751786;10570045;10665746;10713034 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0279854);HMDB:(HMDB0035502);CHEBI:(168593);SUPERNATURAL:(SN0032577);FooDB:(FDB014190);PUBCHEM:(163005576 85189138 131751786 10570045 10665746 10713034);LOTUS:(Q104944351 Q104944353 Q104944350);PUBCHEMANNOTATIONDRUG:(null) 858783786 376.099 520 8.670 731127407997591212 731117755830255818 5102 +1 1 -Infinity -Infinity -705.343 1.000 1.000 103.954 C21H30NO3 [M + K]+ C21H30KNO3+ HAKHCKGJLUTRMZ InChI=1S/C21H30NO3/c1-15(14-23-5)11-17-12-18-20(25-21(2,3)24-18)19(17)22(4)13-16-9-7-6-8-10-16/h6-11,17-20H,4,12-14H2,1-3,5H3 CC(=CC1CC2C(C1N([CH2])CC3=CC=CC=C3)OC(O2)(C)C)COC 3.300 101256348 PUBCHEM:(101256348) 2 383.186 520 8.670 731127832494713286 731117755872198862 5103 +1 2 0.016 0.016 -122.568 0.187 0.081 22.235 C10H20N6O7 [M + Na]+ C10H20N6NaO7+ UOSPNKMAERQKJY InChI=1S/C10H20N6O7/c1-17-7-23-16(22-6)10-12-8(14(18-2)19-3)11-9(13-10)15(20-4)21-5/h7H2,1-6H3 2-N,4-N,4-N,6-N,6-N-pentamethoxy-2-N-(methoxymethoxy)-1,3,5-triazine-2,4,6-triamine COCON(C1=NC(=NC(=N1)N(OC)OC)N(OC)OC)OC 1.600 89077824 PUBCHEM:(89077824) 2 359.130 520 8.672 731127409444626103 731117755914141906 5104 +1 1 0.141 0.236 -237.093 1.000 0.990 35.311 C16H17NO5 [M + H]+ C16H18NO5+ PCANYBSLNLPERI InChI=1S/C16H17NO5/c1-11(18)17-14-10-12(5-8-15(19)21-2)4-6-13(14)7-9-16(20)22-3/h4-10H,1-3H3,(H,17,18) methyl 3-[3-acetamido-4-(3-methoxy-3-oxoprop-1-en-1-yl)phenyl]prop-2-enoate CC(=O)NC1=C(C=CC(=C1)C=CC(=O)OC)C=CC(=O)OC 1.700 5704983;2749813 COCONUT:(CNP0104002);PUBCHEM:(5704983 2749813) 2097154 304.118 520 8.673 731127411483057868 731117756002222298 5106 +1 1 0.029 0.029 -181.001 0.406 0.420 10.468 C13H17F4N5O [M + K]+ C13H17F4KN5O+ GGOJCDGYVSPYLS InChI=1S/C13H17F4N5O/c14-11(15)13(16,17)12(23)21-4-1-8(2-5-21)10-20-19-9-7-18-3-6-22(9)10/h8,11,18H,1-7H2 2,2,3,3-Tetrafluoro-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one C1CN(CCC1C2=NN=C3N2CCNC3)C(=O)C(C(F)F)(F)F 0.100 120833359 PUBCHEM:(120833359) 2 374.101 520 8.673 731127836428970481 731117755956084950 5105 +1 1 0.007 0.007 -129.941 1.000 1.000 201.005 C11H11O4 [M + H]+ C11H12O4+ DGRRLTGZOFYPNO InChI=1S/C11H11O4/c1-8(12)15-7-9-3-5-10(6-4-9)11(13)14-2/h3-7H,1-2H3 CC(=O)OC=C1C=CC(=C([O])OC)C=C1 1.300 102477168 PUBCHEM:(102477168) 2 208.074 520 8.673 731127841189505599 731117756044165342 5107 +1 1 0.428 0.428 -169.301 0.999 0.500 70.049 C17H21NO6 [M + H3N + H]+ C17H25N2O6+ BBIXCNGWZKLJSE InChI=1S/C17H21NO6/c1-5-8-18-15(19)11-24-16(20)7-6-12-9-13(21-2)17(23-4)14(10-12)22-3/h1,9-10H,6-8,11H2,2-4H3,(H,18,19) [2-Oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate COC1=CC(=CC(=C1OC)OC)CCC(=O)OCC(=O)NCC#C 1.400 34191275 PUBCHEM:(34191275) 2 353.171 520 8.674 731127461621768408 731117756090302690 5108 +1 2 0.038 0.038 -143.117 0.285 0.151 63.341 C10H19O2P [M + Na]+ C10H19NaO2P+ FARNLTSMHCWTRK InChI=1S/C10H19O2P/c1-3-4-5-7-12-13(11)8-6-10(2)9-13/h6H,3-5,7-9H2,1-2H3 3-Methyl-1-(pentyloxy)-3-phospholene 1-oxide CCCCCOP1(=O)CC=C(C1)C 1.400 124303200;124303201;200904 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(124303200 124303201 200904);DSSTox:(DTXSID20951808) 137506062338 225.102 521 8.676 731127423055142756 731117756178383082 5110 +1 1 0.003 0.003 -107.153 0.997 1.000 65.001 C10H20N6O7 [M + H]+ C10H21N6O7+ FPRLQWPBBUKOJE InChI=1S/C10H20N6O7/c1-18-14(19-2)8-11-9(15(20-3)21-4)13(7-17)10(12-8)16(22-5)23-6/h7,9H,1-6H3 2,4,6-tris(dimethoxyamino)-2H-1,3,5-triazine-1-carbaldehyde CON(C1N=C(N=C(N1C=O)N(OC)OC)N(OC)OC)OC -0.400 22238536 PUBCHEM:(22238536) 2 337.148 521 8.676 731127425034854283 731117756224520430 5111 +1 1 0.153 0.331 -307.293 1.000 0.982 41.872 C17H21NO6 [M + Na]+ C17H21NNaO6+ PRCHFZRFFXGVHA InChI=1S/C17H21NO6/c1-10(19)14-15(18(7-8-22-2)17(21)16(14)20)11-5-6-12(23-3)13(9-11)24-4/h5-6,9,15,20H,7-8H2,1-4H3 4-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-2-one CC(=O)C1=C(C(=O)N(C1C2=CC(=C(C=C2)OC)OC)CCOC)O 1.100 7068150;7068151;652689 COCONUT:(CNP0371039);SUPERNATURAL:(SN0292978);PUBCHEM:(7068150 7068151 652689);PUBMED:(null) 3145794 358.126 521 8.676 731127469347676481 731117756266463474 5112 +1 5 -Infinity -Infinity -388.160 0.021 0.030 65.553 C29H40N2O19 [M + Na]+ C29H40N2NaO19+ WUZUULBFLOVXPJ InChI=1S/C29H40N2O19/c1-11(32)41-9-19-23(43-13(3)34)25(45-15(5)36)21(27(49-19)47-17(7)38)30-29(40)31-22-26(46-16(6)37)24(44-14(4)35)20(10-42-12(2)33)50-28(22)48-18(8)39/h19-28H,9-10H2,1-8H3,(H2,30,31,40) [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[[(2S,3R,4R,5R,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoylamino]oxan-2-yl]methyl acetate CC(=O)OCC1C(C(C(C(O1)OC(=O)C)NC(=O)NC2C(C(C(OC2OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C -2.274 101761175;101761177;11505865;11714646;11714647;11714648 PUBCHEM:(101761175 101761177 11505865 11714646 11714647 11714648) 2 743.210 521 8.676 731127526717366998 731117756354543866 5114 +1 1 0.072 0.072 -152.438 0.965 0.897 11.054 C11H9N3O2 [M + H]+ C11H10N3O2+ LWBPSVFSYUOCOS InChI=1S/C11H9N3O2/c1-7-9(11(15)16)6-13-10(14-7)8-3-2-4-12-5-8/h2-6H,1H3,(H,15,16) 4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxylic acid CC1=NC(=NC=C1C(=O)O)C2=CN=CC=C2 0.700 45791239 COCONUT:(CNP0397486);SUPERNATURAL:(SN0216981);PUBCHEM:(45791239) 3145730 216.076 521 8.677 731127429413707670 731117756446818562 5116 +1 2 0.015 0.024 -283.872 0.147 0.269 28.870 C36H32N10O8 [M + K]+ C36H32KN10O8+ PUNNQKXGKNOLTB InChI=1S/C36H32N10O8/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52) Butanamide, 2,2'-(1,2-ethanediylbis(oxy-2,1-phenylene-2,1-diazenediyl))bis(N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo- CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC=CC=C3OCCOC4=CC=CC=C4N=NC(C(=O)C)C(=O)NC5=CC6=C(C=C5)NC(=O)N6 4.100 99648415;99648417;99648420;166497 PUBCHEM:(99648415 99648417 99648420 166497);PUBCHEMANNOTATIONFOOD 134217730 771.207 521 8.677 731127524217561787 731117756618785042 5120 +1 1 0.003 0.003 -344.229 0.992 0.994 41.042 C20H33N3O11 [M + K]+ C20H33KN3O11+ JVJAXJHBDCLMPA InChI=1S/C20H33N3O11/c1-13(2)15(24)4-3-14(20(33)34)23(7-5-21(9-16(25)26)10-17(27)28)8-6-22(11-18(29)30)12-19(31)32/h13-14H,3-12H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34) (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-methyl-5-oxoheptanoic acid CC(C)C(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O -7.400 59029667 PUBCHEM:(59029667) 2 530.175 521 8.677 731127503237653095 731117756706865434 5122 +1 1 0.026 0.026 -448.148 0.991 0.991 60.289 C19H17N3O7 [M + K]+ C19H17KN3O7+ NMMOYDKOFASOBV InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28) 2-{3-[2-(N-hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}-2-(4-hydroxyphenyl)acetic acid C1C(C(=O)N1C(C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=NO)C3=CC=C(C=C3)O 1.800 136734343;163057663;163057664;135398673;135476788;137171786;136217270;136234044;136234045;136351788;136469243;135926551;135926617;139031475;139031710 COCONUT:(CNP0344534);PUBCHEMANNOTATIONSAFETYANDTOXIC;METACYC:(CPD-9417 NOCARDICIN-E);CHEBI:(77885 58610 33012 29091);SUPERNATURAL:(SN0249549);KEGG:(C17354 C01739);PUBCHEM:(136734343 163057663 163057664 135398673 135476788 137171786 136217270 136234044 136234045 136351788 136469243 135926551 135926617 139031475 139031710);DSSTox:(DTXSID401106813 DTXSID70979779);LOTUS:(Q27115186);PUBCHEMANNOTATIONDRUG;PUBMED 137811200354 438.070 521 8.677 731127453581287483 731117756841083174 5125 +1 3 0.094 0.094 -251.756 0.039 0.016 78.295 C23H15N3O4 [M + K]+ C23H15KN3O4+ BXSSTJJZXUWLST InChI=1S/C23H15N3O4/c27-15-11-9-14(10-12-15)26-20(24-19-8-4-3-7-18(19)23(26)30)13-25-21(28)16-5-1-2-6-17(16)22(25)29/h1-12,27H,13H2 1H-Isoindole-1,3(2H)-dione, 2-((3,4-dihydro-3-(4-hydroxyphenyl)-4-oxo-2-quinazolinyl)methyl)- C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=NC4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)O 2.800 3076469 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3076469);DSSTox:(DTXSID00157008) 137506062338 436.070 521 8.677 731127581557892303 731117756748808478 5123 +1 1 0.372 0.372 -169.656 1.000 1.000 64.607 C17H21NO6 [M - H2O + H]+ C17H20NO5+ KLLBYENZNZWDGX InChI=1S/C17H21NO6/c1-21-13-8-11(9-14(22-2)17(13)23-3)4-7-16(20)24-10-15(19)18-12-5-6-12/h4,7-9,12H,5-6,10H2,1-3H3,(H,18,19) [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC(=O)NC2CC2 2.000 5218222;2097826 PUBCHEM:(5218222 2097826);PUBMED:(null) 66 318.134 521 8.677 731127585114662138 731117756799140130 5124 +1 1 0.771 0.771 -115.755 1.000 1.000 54.466 C17H21NO6 [M + H]+ C17H22NO6+ BBIXCNGWZKLJSE InChI=1S/C17H21NO6/c1-5-8-18-15(19)11-24-16(20)7-6-12-9-13(21-2)17(23-4)14(10-12)22-3/h1,9-10H,6-8,11H2,2-4H3,(H,18,19) [2-Oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate COC1=CC(=CC(=C1OC)OC)CCC(=O)OCC(=O)NCC#C 1.400 34191275 PUBCHEM:(34191275) 2 336.145 521 8.677 731127444496424943 731117756891414826 5126 +1 1 0.545 0.545 -97.716 1.000 0.771 37.343 C22H28O8 [M + Na]+ C22H28NaO8+ MLHGSNPMCPSCLY InChI=1S/C22H28O8/c1-6-7-13-8-17(28-4)22(18(9-13)29-5)30-19(12-23)20(24)14-10-15(26-2)21(25)16(11-14)27-3/h6,8-11,19-20,23-25H,1,7,12H2,2-5H3 (7R,8S)-4,7,9-Trihydroxy-3,5,3',5'-Tetramethoxy-8-O-4'-Neolignan-8'-Ene COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC)CC=C 2.700 75215998;46834546 COCONUT:(CNP0419292);SUPERNATURAL:(SN0228673);PUBCHEM:(75215998 46834546);LOTUS:(Q105166638);PUBMED:(null) 271581250 443.169 521 8.679 731127593893340443 731117756979495218 5128 +1 1 0.074 0.074 -235.457 1.000 1.000 69.839 C22H20N2O4 [M + H]+ C22H21N2O4+ JRZCFDYNUTXOCW InChI=1S/C22H20N2O4/c1-27-19-9-5-3-7-17(19)23-21(25)15-11-13-16(14-12-15)22(26)24-18-8-4-6-10-20(18)28-2/h3-14H,1-2H3,(H,23,25)(H,24,26) N,N'-Bis(o-methoxyphenyl)terephthalamide COC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3OC 3.964 142075 SUPERNATURAL:(SN0173612);PUBCHEM:(142075);DSSTox:(DTXSID50957691) 137440002050 377.150 521 8.681 731127596326036774 731117757071769914 5130 +1 1 0.657 0.657 -153.203 1.000 1.000 67.879 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.145 521 8.681 731127478646448540 731117757113712958 5131 +1 1 0.371 0.371 -223.290 1.000 1.000 67.637 C19H28N2O6 [M + H]+ C19H29N2O6+ IPYVNIPOXIYMJD InChI=1S/C19H28N2O6/c1-5-27-19(23)21-10-8-20(9-11-21)17(22)7-6-14-12-15(24-2)18(26-4)16(13-14)25-3/h12-13H,5-11H2,1-4H3 Ethyl 4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazine-1-carboxylate CCOC(=O)N1CCN(CC1)C(=O)CCC2=CC(=C(C(=C2)OC)OC)OC 1.600 24818277 PUBCHEM:(24818277);PUBMED:(null) 66 381.203 521 8.682 731127599144609073 731117757159850306 5132 +1 1 0.070 0.070 -430.556 0.999 0.280 81.837 C33H47NO8 [M + H]+ C33H48NO8+ QXMJSVFUJOETSW InChI=1S/C33H47NO8/c1-6-34-16-31(17-38-3)14-13-21(39-4)32-20-15-19-25(42-30(37)18-11-9-8-10-12-18)22(20)33(41-7-2,29(36)26(19)40-5)23(28(32)34)24(35)27(31)32/h8-12,19-29,35-36H,6-7,13-17H2,1-5H3 [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-8-ethoxy-11-ethyl-7,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)C(C5O)OC)OCC)O)OC)COC 2.100 70688604;60155588 SUPERNATURAL:(SN0317833);PUBCHEM:(70688604 60155588);PUBMED:(null) 1048642 586.338 521 8.683 731128500706065477 731117757243736394 5134 +1 1 0.204 0.204 -334.358 1.000 1.000 96.241 C19H23NO4 [M + H]+ C19H24NO4+ WAZAVKPTHRLEBU InChI=1S/C19H23NO4/c21-19-15(10-14-4-5-17-18(11-14)24-13-23-17)2-1-3-16(19)12-20-6-8-22-9-7-20/h4-5,10-11,16H,1-3,6-9,12-13H2 2-(1,3-Benzodioxol-5-ylmethylene)-6-(4-morpholinylmethyl)cyclohexanone C1CC(C(=O)C(=CC2=CC3=C(C=C2)OCO3)C1)CN4CCOCC4 2.500 6447001;20384259;3053410 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6447001 20384259 3053410) 67108866 330.171 521 8.685 731127606795019617 731117757331816786 5136 +1 2 0.314 0.314 -317.623 0.010 0.333 140.665 C33H47NO8 [M - H2O + H]+ C33H46NO7+ UFGLSVVHNMEDJK InChI=1S/C33H47NO8/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-40-31(37)25-41-32(38)28(22-27-19-20-29(35)30(36)23-27)34-33(39)42-24-26-17-14-13-15-18-26/h13-15,17-20,23,28,35-36H,2-12,16,21-22,24-25H2,1H3,(H,34,39) (2-oxo-2-tetradecoxyethyl) (2S)-3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate CCCCCCCCCCCCCCOC(=O)COC(=O)C(CC1=CC(=C(C=C1)O)O)NC(=O)OCC2=CC=CC=C2 9.200 22752928;149434265 PUBCHEM:(22752928 149434265) 2 568.328 521 8.686 731127625371592148 731117757377954134 5137 +1 3 0.053 0.053 -166.717 0.091 0.133 35.593 C18H19N3O3 [M + K]+ C18H19KN3O3+ QZZCUOVXHPAQRQ InChI=1S/C18H19N3O3/c1-19-17(23)15-9-13(16(22)20-14-7-8-14)11-21(18(15)24)10-12-5-3-2-4-6-12/h2-6,9,11,14H,7-8,10H2,1H3,(H,19,23)(H,20,22) CNC(=O)C1=CC(=CN(C1=O)CC2=CC=CC=C2)C(=O)NC3CC3 1.500 126648559 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(126648559);PUBMED:(null) 16777282 364.105 521 8.688 731127460292174006 731117757466034526 5139 +1 2 0.426 0.426 -184.248 0.189 0.291 26.596 C22H15FO4 [M + H]+ C22H16FO4+ JWMUQOCDJIMZAL InChI=1S/C22H15FO4/c23-18-9-5-4-8-15(18)13-26-16-10-11-19-17(12-16)20(22(24)25)21(27-19)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25) C1=CC=C(C=C1)C2=C(C3=C(O2)C=CC(=C3)OCC4=CC=CC=C4F)C(=O)O 5.100 4747469;983573 COCONUT:(CNP0452398);SUPERNATURAL:(SN0177174);PUBCHEM:(4747469 983573) 3145730 363.104 521 8.688 731127482903667147 731117757419897178 5138 +1 2 0.059 0.059 -203.106 0.297 0.152 32.729 C9H10FNO2S [M + H]+ C9H11FNO2S+ QDVHYYIPQMKWNX InChI=1S/C9H10FNO2S/c10-9-3-1-7(2-4-9)8-5-11-14(12,13)6-8/h1-4,8,11H,5-6H2 4-(4-Fluorophenyl)isothiazolidine 1,1-dioxide C1C(CS(=O)(=O)N1)C2=CC=C(C=C2)F 1.000 124637740;124637741;68463636 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(124637740 124637741 68463636) 67108866 216.049 521 8.690 731127842233887307 731117757507977570 5140 +1 1 0.159 0.159 -126.196 1.000 0.930 7.345 C14H13NO3 [M + Na]+ C14H13NNaO3+ QWCVEPWBVXRRAI InChI=1S/C14H13NO3/c16-10-13-6-3-7-15(13)9-12-5-2-1-4-11(12)8-14(17)18/h1-7,10H,8-9H2,(H,17,18) 2-[2-[(2-Formylpyrrol-1-yl)methyl]phenyl]acetic acid C1=CC=C(C(=C1)CC(=O)O)CN2C=CC=C2C=O 1.500 113314699 PUBCHEM:(113314699) 2 266.079 522 8.695 731127453753253958 731117757591863658 5142 +1 1 0.048 0.048 -138.447 0.998 0.734 28.128 C7H8F2N2O3 [M + K]+ C7H8F2KN2O3+ QBXPUJPFWPHSMS InChI=1S/C7H8F2N2O3/c1-10-4(7(8)9)2-5(12)11(10)3-6(13)14/h2,7H,3H2,1H3,(H,13,14) 2-[3-(Difluoromethyl)-2-methyl-5-oxopyrazol-1-yl]acetic acid CN1C(=CC(=O)N1CC(=O)O)C(F)F 0.300 135362787 PUBCHEM:(135362787) 2 245.014 522 8.696 731127451358306340 731117757633806702 5143 +1 1 0.059 0.059 -257.282 1.000 0.986 78.221 C14H13NO3 [M + H]+ C14H14NO3+ YUBDHBCHHWPSJE InChI=1S/C14H13NO3/c1-10-5-6-13(8-15-10)18-9-11-3-2-4-12(7-11)14(16)17/h2-8H,9H2,1H3,(H,16,17) 3-{[(6-Methylpyridin-3-yl)oxy]methyl}benzoic acid CC1=NC=C(C=C1)OCC2=CC(=CC=C2)C(=O)O 2.200 54593356 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(54593356) 67108866 244.097 522 8.697 731127454856355944 731117757675749746 5144 +1 1 0.386 0.386 -294.919 1.000 1.000 50.445 C18H23NO4 [M + H]+ C18H24NO4+ AZNMXIXFMAWPME InChI=1S/C18H23NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3 5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one COC1=CC2=C(C=C1CCC=CC(=O)N3CCCCC3)OCO2 3.000 6441090;162986 COCONUT:(CNP0317241);SUPERNATURAL:(SN0019561);MESH:(6441090);PUBCHEM:(6441090 162986);LOTUS:(Q104921813 Q104921812);PUBMED:(null) 271581254 318.171 522 8.702 731127455544221811 731117757713498486 5145 +1 1 0.125 0.125 -340.416 1.000 1.000 103.524 C17H21NO4 [M + H]+ C17H22NO4+ AABLHGPVOULICI InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3 4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18)-triene-10,14,17-triol CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O 0.997 21779240;67250760;6712731;76973437;5463858;58111621;20111977;59270399;126968609;126968936;70809206;627484;71749225;71749226;71751420;44552759;98458105;62435;46781850;46782663;49849731;73951921;143536258 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0129509);NORMAN:(NS00016857);HMDB:(HMDB0061076);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6712731 21779240 627484 20111977);CHEBI:(174903);SUPERNATURAL:(SN0000052);PUBCHEM:(21779240 67250760 6712731 76973437 5463858 58111621 20111977 59270399 126968609 126968936 70809206 627484 71749225 71749226 71751420 44552759 98458105 62435 46781850 46782663 49849731 73951921 143536258);DSSTox:(DTXSID301018770 DTXSID30176242 DTXSID401317903);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996266 304.155 522 8.702 731127458501206153 731117757755441530 5146 +1 1 0.013 0.013 -472.104 1.000 1.000 37.858 C21H29NO4 [M + H]+ C21H30NO4+ OXZMQFKVNVQMLI InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3 bis[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC 4.100 5714;5715 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0349881);CHEBI:(92116);SUPERNATURAL:(SN0278198);MESH:(5714);PUBCHEM:(5714 5715);DSSTox:(DTXSID50955556 DTXSID701008983);GNPS:(CCMSLIB00000085699);PUBMED:(null) 137458880614 360.217 522 8.702 731127457066754174 731117757793190270 5147 +1 1 0.092 0.092 -294.521 1.000 1.000 65.523 C15H17NO4 [M + Na]+ C15H17NNaO4+ OCBLUPJLUUEJLO InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3 2-[(R)-alpha-Cyanobenzyl]malonic acid diethyl ester CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC 2.300 658508;1811953;1811954 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(658508 1811953 1811954);DSSTox:(DTXSID20349726);PUBMED:(null) 137506062402 298.106 523 8.708 731127462255108327 731117757830939010 5148 +1 1 0.240 0.240 -188.928 1.000 0.992 49.388 C13H13NO2 [M + H]+ C13H14NO2+ NFZJMRAKWPGACP InChI=1S/C13H13NO2/c15-12-7-4-10-14(12)13(16)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2 1-(3-phenylprop-2-enoyl)pyrrolidin-2-one C1CC(=O)N(C1)C(=O)C=CC2=CC=CC=C2 1.900 763255;763253 COCONUT:(CNP0277712);SUPERNATURAL:(SN0244487);PUBCHEM:(763255 763253);DSSTox:(DTXSID101212693);LOTUS:(Q105178777 Q105178778);PUBMED:(null) 137710534722 216.102 523 8.710 731127461344944331 731117757868687750 5149 +1 1 0.118 0.118 -217.561 1.000 1.000 144.197 C17H21NO2 [M + H]+ C17H22NO2+ QQXUACLYCIWJIU InChI=1S/C17H21NO2/c1-11-9-14(5-8-17(11)20)16(10-12(2)18)13-3-6-15(19)7-4-13/h3-9,12,16,19-20H,10,18H2,1-2H3 4-[3-Amino-1-(4-hydroxyphenyl)butyl]-2-methylphenol CC1=C(C=CC(=C1)C(CC(C)N)C2=CC=C(C=C2)O)O 3.100 26348 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(26348);PUBCHEM:(26348);DSSTox:(DTXSID90930509);PUBMED:(null) 137506062406 272.165 523 8.712 731127463572119798 731117757910630794 5150 +1 1 0.059 0.059 -236.585 0.998 0.986 5.391 C15H19NO3 [M + Na]+ C15H19NNaO3+ IQPPOXSMSDPZKU InChI=1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18) p-(3-Oxocyclohexyl)hydratropic acid oxime CC(C1=CC=C(C=C1)C2CCCC(=NO)C2)C(=O)O 2.600 6537325;5464206;124300189;124409607;92215575;92277866;68756 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00054699);HMDB:(HMDB0259932);BloodExposome:(68756 6537325);METACYC:(CPD-25065);CHEBI:(48521);MESH:(68756 5464206 6537325);PUBCHEM:(6537325 5464206 124300189 124409607 92215575 92277866 68756);DSSTox:(DTXSID40874686);PUBMED:(null) 137460189294 284.126 523 8.714 731127470098456908 731117757948379534 5151 +1 1 0.099 0.099 -251.613 1.000 1.000 153.396 C14H25NO2 [M + H]+ C14H26NO2+ WBDSQKLBFAMPBP InChI=1S/C14H25NO2/c1-4-5-6-7-12-13(17-12)8-9-14(16)15-10-11(2)3/h8-9,11-13H,4-7,10H2,1-3H3,(H,15,16) N-(2-methylpropyl)-3-(3-pentyloxiran-2-yl)prop-2-enamide CCCCCC1C(O1)C=CC(=O)NCC(C)C 3.200 21580216;73804406 COCONUT:(CNP0217404);SUPERNATURAL:(SN0405580);PUBCHEM:(21580216 73804406);LOTUS:(Q105300684 Q105300685) 271581186 240.196 523 8.715 731127462657761522 731117757986128274 5152 +1 1 0.012 0.012 -204.113 0.999 0.996 38.081 C14H22FNO3 [M + Na]+ C14H22FNNaO3+ AUEWLFJEHZVPFA InChI=1S/C14H22FNO3/c1-11(16-2)12-4-5-14(13(15)10-12)19-9-8-18-7-6-17-3/h4-5,10-11,16H,6-9H2,1-3H3 1-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-methylethanamine CC(C1=CC(=C(C=C1)OCCOCCOC)F)NC 1.500 104234471 PUBCHEM:(104234471) 2 294.147 523 8.716 731127459180683423 731117758028071318 5153 +1 1 0.382 0.382 -110.943 1.000 1.000 234.625 C20H22O5 [M + H]+ C20H23O5+ RNTCLCBMCDZPHW InChI=1S/C20H22O5/c1-5-7-13-9-15(23-3)19(21)17(11-13)25-18-12-14(8-6-2)10-16(24-4)20(18)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3 2-[2-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenoxy]-6-methoxy-4-(prop-2-en-1-yl)phenol COC1=C(C(=CC(=C1)CC=C)OC2=CC(=CC(=C2O)OC)CC=C)O 4.800 162853908 COCONUT:(CNP0116566);SUPERNATURAL:(SN0330393);PUBCHEM:(162853908) 3145730 343.154 523 8.718 731127489694245367 731117758065820058 5154 +1 1 0.814 0.903 -128.085 1.000 1.000 83.749 C15H19NO3 [M + H]+ C15H20NO3+ HBQBATFBOALHQN InChI=1S/C15H19NO3/c1-18-13-7-5-12(11-14(13)19-2)6-8-15(17)16-9-3-4-10-16/h5-8,11H,3-4,9-10H2,1-2H3 1-[3-(3,4-Dimethoxyphenyl)propenoyl]pyrrolidine COC1=C(C=C(C=C1)C=CC(=O)N2CCCC2)OC 2.200 605826;1537537 MESH:(605826);PUBCHEM:(605826 1537537);PUBMED:(null) 70 262.144 523 8.720 731127483306320341 731117758107763102 5155 +1 2 0.048 0.048 -401.717 0.342 0.719 29.494 C26H25N5O3 [M + H]+ C26H26N5O3+ KOEUOFPEZFUWRF InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28) Tolebrutinib C=CC(=O)N1CCCC(C1)N2C3=C(C(=NC=C3)N)N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5 3.200 124111565;124111567 PUBCHEMANNOTATIONBIO;PUBCHEM:(124111565 124111567);PUBCHEMANNOTATIONDRUG;PUBMED 50331714 456.202 523 8.724 731127465774129418 731117758145511842 5156 +1 1 0.098 0.098 -232.485 1.000 1.000 55.392 C15H21NO4 [M + H]+ C15H22NO4+ OERRFGMYDPWZDW InChI=1S/C15H21NO4/c1-11(2)8-16-15(18)10-20-14-6-4-13(5-7-14)19-9-12(3)17/h4-7,11H,8-10H2,1-3H3,(H,16,18) N-(2-methylpropyl)-2-[4-(2-oxopropoxy)phenoxy]acetamide CC(C)CNC(=O)COC1=CC=C(C=C1)OCC(=O)C 2.300 70965742 PUBCHEM:(70965742) 2 280.155 523 8.725 731127491128697357 731117758187454886 5157 +1 1 0.349 0.349 -300.103 0.999 0.942 10.776 C24H33NO7 [M + H]+ C24H34NO7+ KOEZVGVALFAIMS InChI=1S/C24H33NO7/c1-16(6-8-20(26)31-14-11-25-9-12-30-13-10-25)5-7-18-22(28-3)17(2)19-15-32-24(27)21(19)23(18)29-4/h5H,6-15H2,1-4H3 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(trideuteriomethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)OC 3.000 29983936;71750449;57369365 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(29983936 71750449 57369365);DSSTox:(DTXSID30157455) 137506062338 448.234 524 8.727 731127460241842346 731117758225203626 5158 +1 1 0.030 0.048 -475.937 0.715 0.428 59.556 C29H35NO10 [M + H]+ C29H36NO10+ RSCLTUNMVPAIIQ InChI=1S/C29H35NO10/c1-6-29(37)11-16(40-17-10-14(30(3)4)23(31)12(2)39-17)19-22(28(29)36)27(35)20-21(26(19)34)25(33)18-13(24(20)32)8-7-9-15(18)38-5/h7-9,12,14,16-17,23,28,31,34-37H,6,10-11H2,1-5H3 4-O-Methylbetaclamycin T CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)N(C)C)O 1.962 3081747;10347701 SUPERNATURAL:(SN0333780);MESH:(3081747);PUBCHEM:(3081747 10347701);DSSTox:(DTXSID30925934);LOTUS:(Q82900366);PUBMED:(null) 137708437574 558.234 524 8.727 731127466805928220 731117758309089714 5160 +1 1 0.337 0.337 -159.521 1.000 1.000 225.794 C21H22O5 [M + H]+ C21H23O5+ BUWQOPHMYRXMLL InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one COC1=C(C=C(C=C1)C=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC 4.000 2272969;2272970;463904;1381237 COCONUT:(CNP0192909);NORMAN:(NS00009670);SUPERNATURAL:(SN0036098);PUBCHEM:(2272969 2272970 463904 1381237);DSSTox:(DTXSID00332757);PUBMED:(null) 137442361410 355.154 524 8.727 731127468269740342 731117758267146670 5159 +1 1 0.105 0.105 -197.721 0.801 0.564 117.435 C11H20N2O3 [M + Na]+ C11H20N2NaO3+ SEOPHOKLLMIZRR InChI=1S/C11H20N2O3/c1-6-10(15)12-11(4,5)7-8(2)13-16-9(3)14/h6,8,13H,1,7H2,2-5H3,(H,12,15) [[4-Methyl-4-(prop-2-enoylamino)pentan-2-yl]amino] acetate CC(CC(C)(C)NC(=O)C=C)NOC(=O)C 1.200 20844392 NORMAN:(NS00091494);PUBCHEM:(20844392) 262146 251.137 524 8.730 731127486078755292 731117758346838454 5161 +1 1 0.481 0.481 -139.116 0.999 0.754 9.636 C14H17NO3 [M + Na]+ C14H17NNaO3+ OTVPLNPLEZXHGE InChI=1S/C14H17NO3/c16-13(10-11-4-2-1-3-5-11)15-8-6-12(7-9-15)14(17)18/h1-5,12H,6-10H2,(H,17,18) 1-(Phenylacetyl)piperidine-4-carboxylic acid C1CN(CCC1C(=O)O)C(=O)CC2=CC=CC=C2 1.300 6942315;280747 CHEBI:(107816);PUBCHEM:(6942315 280747);DSSTox:(DTXSID40299794);PUBMED:(null) 137438953570 270.111 524 8.731 731127467607040294 731117758384587194 5162 +1 1 0.073 0.073 -361.026 1.000 1.000 56.235 C18H21NO5 [M + Na]+ C18H21NNaO5+ QGDBWUXDIODTEX InChI=1S/C18H21NO5/c1-13(20)24-18(2,3)11-19-17(21)7-5-4-6-14-8-9-15-16(10-14)23-12-22-15/h4-10H,11-12H2,1-3H3,(H,19,21) Corcovadine CC(=O)OC(C)(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 2.600 163037031;44445528;44445530 COCONUT:(CNP0316954);SUPERNATURAL:(SN0304477);PUBCHEM:(163037031 44445528 44445530);LOTUS:(Q104195783 Q105219947 Q105219950 Q105219945);PUBMED:(null) 271581250 354.132 524 8.733 731127477362991505 731117758422335934 5163 +1 1 0.144 0.144 -336.702 0.837 0.735 42.364 C37H31NO7 [M + K]+ C37H31KNO7+ LNWWZBWABVZLQE InChI=1S/C37H31NO7/c1-4-35(39)42-20-18-25-10-12-27(13-11-25)38(28-9-7-8-26(22-28)19-21-43-36(40)5-2)29-14-16-31-32-17-15-30(44-37(41)6-3)24-34(32)45-33(31)23-29/h4-17,22-24H,1-3,18-21H2 2-[4-[N-(7-prop-2-enoyloxydibenzofuran-3-yl)-3-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate C=CC(=O)OCCC1=CC=C(C=C1)N(C2=CC3=C(C=C2)C4=C(O3)C=C(C=C4)OC(=O)C=C)C5=CC=CC(=C5)CCOC(=O)C=C 8.700 22089973 PUBCHEM:(22089973) 2 640.172 524 8.734 731128173118337712 731117758539776458 5166 +1 1 0.189 0.189 -296.716 1.000 1.000 66.446 C18H21NO5 [M + H]+ C18H22NO5+ QGDBWUXDIODTEX InChI=1S/C18H21NO5/c1-13(20)24-18(2,3)11-19-17(21)7-5-4-6-14-8-9-15-16(10-14)23-12-22-15/h4-10H,11-12H2,1-3H3,(H,19,21) Corcovadine CC(=O)OC(C)(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 2.600 163037031;44445528;44445530 COCONUT:(CNP0316954);SUPERNATURAL:(SN0304477);PUBCHEM:(163037031 44445528 44445530);LOTUS:(Q104195783 Q105219947 Q105219950 Q105219945);PUBMED:(null) 271581250 332.150 524 8.734 731127471042175320 731117758581719502 5167 +1 1 0.549 0.886 -98.225 0.999 0.019 102.768 C14H17NO2 [M + H]+ C14H18NO2+ LAPTWLCIZWFMJK InChI=1S/C14H17NO2/c1-17-13-6-4-5-12(11-13)7-8-14(16)15-9-2-3-10-15/h4-8,11H,2-3,9-10H2,1H3 3-(3-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one COC1=CC=CC(=C1)C=CC(=O)N2CCCC2 2.300 5373710;97305726;595057 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0238504);HMDB:(HMDB0038839);CHEBI:(157735);SUPERNATURAL:(SN0200437);FooDB:(FDB018274);PUBCHEM:(5373710 97305726 595057);DSSTox:(DTXSID30344202);LOTUS:(Q82115894 Q76305665);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 232.133 524 8.734 731127493485896239 731117759617712594 5168 +1 2 0.044 0.044 -451.919 0.011 0.004 25.875 C33H38N6O4 [M + Na]+ C33H38N6NaO4+ UNSOMQVOBLKOMO InChI=1S/C33H38N6O4/c34-30(40)26-12-18-38(19-13-26)32(42)28(22-24-8-3-1-4-9-24)36-16-7-17-37-29(23-25-10-5-2-6-11-25)33(43)39-20-14-27(15-21-39)31(35)41/h1-6,8-15,18,20,28-29,36-37H,7,16-17,19,21-23H2,(H2,34,40)(H2,35,41) 1-[2-[3-[[1-(4-carbamoyl-2H-pyridin-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]propylamino]-3-phenylpropanoyl]-2H-pyridine-4-carboxamide C1C=C(C=CN1C(=O)C(CC2=CC=CC=C2)NCCCNC(CC3=CC=CC=C3)C(=O)N4CC=C(C=C4)C(=O)N)C(=O)N 1.500 67420351 PUBCHEM:(67420351) 2 605.286 524 8.734 731127531360461547 731117759743541726 5171 +1 3 0.091 0.091 -326.536 0.177 0.271 33.492 C17H20N2O6S [M + K]+ C17H20KN2O6S+ HZBXXVJURNGJJY InChI=1S/C17H20N2O6S/c1-4-24-16(22)12-9(3)14(17(23)25-5-2)26-15(12)19-18-13-10(20)7-6-8-11(13)21/h20H,4-8H2,1-3H3 5-[2-(2,6-Dioxocyclohexylidene)hydrazinyl]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)N=NC2=C(CCCC2=O)O 3.400 135406372 CHEBI:(112441);PUBCHEM:(135406372);PUBMED:(null) 98 419.067 524 8.734 731127539853927246 731117759655461334 5169 +1 1 0.915 0.915 -17.824 1.000 1.000 75.930 C14H17NO3 [M + H]+ C14H18NO3+ WKWYNAMJWDRHBP InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) Fagaramide CC(C)CNC(=O)C=CC1=CC2=C(C=C1)OCO2 2.621 5281772;6436772;96931 COCONUT:(CNP0404565);CHEBI:(4966);SUPERNATURAL:(SN0413050);KEGG:(C10455);MESH:(5281772);PUBCHEM:(5281772 6436772 96931);DSSTox:(DTXSID001318385);LOTUS:(Q105307774 Q104200320 Q27106593);PUBMED:(null);KNAPSACK:(WKWYNAMJWDRHBP-UHFFFAOYSA-N) 137710535030 248.128 524 8.734 731127486703706600 731117759697404378 5170 +1 2 0.030 0.030 -380.918 0.137 0.181 45.889 C13H15N5O5S [M + Na]+ C13H15N5NaO5S+ ZIQFGPRCONAHFK InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17) 4-{2-[(6-Methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide COC1=NC=NC(=C1[N+](=O)[O-])NCCC2=CC=C(C=C2)S(=O)(=O)N 1.700 46916272 PUBCHEMANNOTATIONBIO;PUBCHEM:(46916272);PUBMED 16777282 376.069 524 8.738 731127544065008506 731117759785484770 5172 +1 1 0.040 0.040 -126.039 1.000 0.997 66.593 C13H23NO2S [M + Na]+ C13H23NNaO2S+ DKPHGIWJKXBKTJ InChI=1S/C13H23NO2S/c1-13(2,11-14)8-5-9-17(15,16)10-12-6-3-4-7-12/h12H,3-10H2,1-2H3 5-(Cyclopentylmethylsulfonyl)-2,2-dimethylpentanenitrile CC(C)(CCCS(=O)(=O)CC1CCCC1)C#N 2.800 65262985 PUBCHEM:(65262985) 2 280.135 524 8.738 731127471293833571 731117759869370858 5174 +1 1 0.086 0.086 -245.503 0.997 0.942 116.498 C13H23NO2S [M - H2O + H]+ C13H22NOS+ KQIAFCUANTZSBR InChI=1S/C13H23NO2S/c1-3-4-5-6-7-8-9-10-13(15)14-11-12-17(2)16/h7-10H,3-6,11-12H2,1-2H3,(H,14,15) (2E,4E)-N-[2-(Methylsulfinyl)Ethyl]-2,4-Decadienamide CCCCCC=CC=CC(=O)NCCS(=O)C 2.200 50994064;162882526;75597650 COCONUT:(CNP0148524);CHEBI:(70083);SUPERNATURAL:(SN0192546);PUBCHEM:(50994064 162882526 75597650);PUBMED:(null) 3145826 240.142 524 8.738 731127487894888942 731117759907119598 5175 +1 1 0.066 0.066 -221.025 0.999 0.980 176.456 C13H23NO2S [M + H]+ C13H24NO2S+ KQIAFCUANTZSBR InChI=1S/C13H23NO2S/c1-3-4-5-6-7-8-9-10-13(15)14-11-12-17(2)16/h7-10H,3-6,11-12H2,1-2H3,(H,14,15) (2E,4E)-N-[2-(Methylsulfinyl)Ethyl]-2,4-Decadienamide CCCCCC=CC=CC(=O)NCCS(=O)C 2.200 50994064;162882526;75597650 COCONUT:(CNP0148524);CHEBI:(70083);SUPERNATURAL:(SN0192546);PUBCHEM:(50994064 162882526 75597650);PUBMED:(null) 3145826 258.152 524 8.738 731127546971661214 731117759827427814 5173 +1 1 0.032 0.092 -212.718 0.980 0.492 35.968 C13H22N2O3 [M + Na]+ C13H22N2NaO3+ ZFAYOFSMNONQIN InChI=1S/C13H22N2O3/c1-4-7-8-9-15-11(17)13(5-2,6-3)10(16)14-12(15)18/h4-9H2,1-3H3,(H,14,16,18) Barbituric acid, 5,5-diethyl-1-pentyl- CCCCCN1C(=O)C(C(=O)NC1=O)(CC)CC 2.271 27360 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(27360);DSSTox:(DTXSID80165843) 137506062338 277.152 524 8.741 731127476356358524 731117759944868338 5176 +1 1 0.045 0.045 -459.628 0.985 0.985 27.608 C18H15NO6S [M + H]+ C18H16NO6S+ IBPQZZQVKYXRLG InChI=1S/C18H15NO6S/c20-16-9-11(7-12-5-6-25-18(12)22)8-13(17(16)21)10-26-15-3-1-14(2-4-15)19(23)24/h1-4,7-9,20-21H,5-6,10H2 (3Z)-3-[[3,4-dihydroxy-5-[(4-nitrophenyl)sulfanylmethyl]phenyl]methylidene]oxolan-2-one C1COC(=O)C1=CC2=CC(=C(C(=C2)O)O)CSC3=CC=C(C=C3)[N+](=O)[O-] 3.400 20840901;6447950 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(20840901 6447950) 67108866 374.069 524 8.741 731127482043834815 731117760020365818 5178 +1 1 0.166 0.166 -226.346 0.802 0.024 8.670 C16H21NO3 [M + Na]+ C16H21NNaO3+ BNZAMEQYBNDOMC InChI=1S/C16H21NO3/c1-16(2,20)12-17-15(19)11-7-6-10-14(18)13-8-4-3-5-9-13/h3-11,14,18,20H,12H2,1-2H3,(H,17,19) (E,E)-6-Hydroxy-N-(2-hydroxy-2-methylpropyl)-6-phenyl-2,4-hexadienamide CC(C)(CNC(=O)C=CC=CC(C1=CC=CC=C1)O)O 1.400 6449392 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6449392) 67108866 298.142 525 8.743 731127489958486531 731117760058114558 5179 +1 1 0.035 0.035 -411.003 1.000 1.000 129.928 C29H30O7 [M + H]+ C29H31O7+ PFTQIYYJGQWSMC InChI=1S/C29H30O7/c1-33-19-12-17(10-16-4-2-5-18(30)11-16)29-21(13-19)27(31)22(15-36-29)23-14-35-25-8-7-24-20(6-3-9-34-24)26(25)28(23)32/h2,4-5,7-8,11-13,22-23,27-28,30-32H,3,6,9-10,14-15H2,1H3 4-{4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl}-6,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-3-ol COC1=CC(=C2C(=C1)C(C(CO2)C3COC4=C(C3O)C5=C(C=C4)OCCC5)O)CC6=CC(=CC=C6)O 3.800 162835448;162835449;162835450 COCONUT:(CNP0097101);SUPERNATURAL:(SN0284230);PUBCHEM:(162835448 162835449 162835450) 3145730 491.207 525 8.743 731127510619628159 731117760100057602 5180 +1 1 0.317 0.317 -249.647 1.000 0.907 51.012 C16H21NO3 [M + H]+ C16H22NO3+ BNZAMEQYBNDOMC InChI=1S/C16H21NO3/c1-16(2,20)12-17-15(19)11-7-6-10-14(18)13-8-4-3-5-9-13/h3-11,14,18,20H,12H2,1-2H3,(H,17,19) (E,E)-6-Hydroxy-N-(2-hydroxy-2-methylpropyl)-6-phenyl-2,4-hexadienamide CC(C)(CNC(=O)C=CC=CC(C1=CC=CC=C1)O)O 1.400 6449392 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6449392) 67108866 276.160 525 8.743 731127511148110475 731117760137806342 5181 +1 1 0.655 0.655 -204.372 1.000 1.000 59.725 C16H19NO4 [M + H]+ C16H20NO4+ BMPNXXGYRULBIY InChI=1S/C16H19NO4/c1-20-14-5-3-12(11-15(14)21-2)4-6-16(19)17-9-7-13(18)8-10-17/h3-6,11H,7-10H2,1-2H3 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-4-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC(=O)CC2)OC 1.200 82342808 PUBCHEM:(82342808) 2 290.139 525 8.744 731127512658059922 731117760179749386 5182 +1 1 0.535 0.535 -283.121 1.000 1.000 53.561 C32H38N2O6 [M + H]+ C32H39N2O6+ JBMCIPKDRGGFDQ InChI=1S/C32H38N2O6/c35-29(33-17-13-27(14-18-33)21-25-7-3-1-4-8-25)23-39-31(37)11-12-32(38)40-24-30(36)34-19-15-28(16-20-34)22-26-9-5-2-6-10-26/h1-12,27-28H,13-24H2 bis[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-but-2-enedioate C1CN(CCC1CC2=CC=CC=C2)C(=O)COC(=O)C=CC(=O)OCC(=O)N3CCC(CC3)CC4=CC=CC=C4 4.700 5785869;3296634 PUBCHEM:(5785869 3296634) 2 547.281 525 8.744 731127480751989172 731117760255246866 5184 +1 2 0.104 0.104 -286.773 0.413 0.557 52.933 C12H20N4O3 [M + Na]+ C12H20N4NaO3+ PXMMTJQTHPZPJP InChI=1S/C12H20N4O3/c1-3-5-7-15-10(13)9(14-19)11(17)16(12(15)18)8-6-4-2/h3-8,13H2,1-2H3 6-Amino-1,3-dibutyl-5-nitroso-2,4(1H,3H)-pyrimidinedione CCCCN1C(=C(C(=O)N(C1=O)CCCC)N=O)N 1.600 386004 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(386004);DSSTox:(DTXSID10327699) 137506062338 291.143 525 8.745 731127491720094232 731117760297189910 5185 +1 4 0.145 0.145 -186.776 0.017 0.028 34.573 C18H16Cl2N4O2 [M + H]+ C18H17Cl2N4O2+ OBYZDZYWNZPQJT InChI=1S/C18H16Cl2N4O2/c1-24(10-15(25)21-17-13(19)8-5-9-14(17)20)11-16-22-23-18(26-16)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,21,25) [2-(2,6-Dichloroanilino)-2-oxoethyl]-methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]azanium CN(CC1=NN=C(O1)C2=CC=CC=C2)CC(=O)NC3=C(C=CC=C3Cl)Cl 3.400 4824913;9286913 PUBCHEM:(4824913 9286913) 2 391.072 525 8.745 731127534023844610 731117760334938650 5186 +1 1 0.409 0.688 -119.750 1.000 0.999 64.547 C14H15NO [M + H]+ C14H16NO+ HLJGMKMZIKDPPT InChI=1S/C14H15NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-5,7-11H,2,6,12H2 3-phenyl-1-(1,2,3,4-tetrahydropyridin-1-yl)prop-2-en-1-one C1CC=CN(C1)C(=O)C=CC2=CC=CC=C2 2.600 163068355 COCONUT:(CNP0360145);SUPERNATURAL:(SN0128834);PUBCHEM:(163068355);LOTUS:(Q105030172) 271581186 214.123 525 8.745 731127513132016285 731117760376881694 5187 +1 1 0.794 0.794 -125.645 1.000 0.991 46.577 C16H19NO3 [M + H]+ C16H20NO3+ IAICLFDNTMSEJC InChI=1S/C16H19NO3/c18-11-14-6-4-13(10-15(14)12-19)5-7-16(20)17-8-2-1-3-9-17/h4-7,10-12,18-19H,1-3,8-9H2 3-[3,4-Bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-piperidin-1-ylprop-2-en-1-one C1CCN(CC1)C(=O)C=CC2=CC(=CO)C(=CO)C=C2 1.200 57069968 PUBCHEM:(57069968) 2 274.144 525 8.746 731127700055369554 731117760414630434 5188 +1 1 0.062 0.062 -220.939 0.996 0.740 14.539 C16H19NO4 [M + Na]+ C16H19NNaO4+ GVKMKQDOXARLPO InChI=1S/C16H19NO4/c1-3-20-14(18)16(11-8-12-17,15(19)21-4-2)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11H2,1-2H3 1,3-diethyl 2-(2-cyanoethyl)-2-phenylpropanedioate CCOC(=O)C(CCC#N)(C1=CC=CC=C1)C(=O)OCC 2.400 10017046 COCONUT:(CNP0066869);PUBCHEM:(10017046) 2097154 312.121 525 8.746 731127538306229047 731117760452379174 5189 +1 1 0.066 0.066 -417.934 1.000 0.820 81.852 C22H22N2O5 [M + H]+ C22H23N2O5+ ZCTSOWUYUZRRBB InChI=1S/C22H22N2O5/c23-21(27)16-9-6-12-24(13-16)19(25)14-29-22(28)18-11-5-4-10-17(18)20(26)15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2,(H2,23,27) 2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl 2-benzoylbenzoate C1CC(CN(C1)C(=O)COC(=O)C2=CC=CC=C2C(=O)C3=CC=CC=C3)C(=O)N 2.000 78636853;8225303;8225311 COCONUT:(CNP0345548);SUPERNATURAL:(SN0466921);PUBCHEM:(78636853 8225303 8225311) 3145730 395.161 525 8.748 731127492470874659 731117760498516522 5190 +1 1 0.058 0.058 -144.304 1.000 0.500 147.155 C15H18O5 [M + H]+ C15H19O5+ WVTKOFVYDMUTDU InChI=1S/C15H18O5/c1-5-8-20-14(16)7-6-11-9-12(17-2)15(19-4)13(10-11)18-3/h1,9-10H,6-8H2,2-4H3 Prop-2-ynyl 3-(3,4,5-trimethoxyphenyl)propanoate COC1=CC(=CC(=C1OC)OC)CCC(=O)OCC#C 2.000 133980724 PUBCHEM:(133980724) 2 279.123 525 8.751 731127544878703492 731117760540459566 5191 +1 1 0.134 0.134 -111.637 1.000 1.000 225.810 C18H14O4 [M + H]+ C18H15O4+ YRCUGKQNIYGAON InChI=1S/C18H14O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22) C1=CC=C(C=C1)C=C(C(=CC2=CC=CC=C2)C(=O)O)C(=O)O 3.500 17972079;6994954;6271109;11231690;287391 COCONUT:(CNP0476481);SUPERNATURAL:(SN0458060);PUBCHEM:(17972079 6994954 6271109 11231690 287391);PUBMED:(null) 3145794 295.097 525 8.753 731127495494967866 731117760624345654 5193 +1 1 0.665 0.847 -23.138 1.000 1.000 195.608 C23H28O8 [M - H2O + H]+ C23H27O7+ AJMQKDTUOKAQNT InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3 De-4'-Methylyangabin COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.600 154790474;75068201;53356312;91884962;129316652;44555396 COCONUT:(CNP0133241);CHEBI:(67630);SUPERNATURAL:(SN0007269);PUBCHEM:(154790474 75068201 53356312 91884962 129316652 44555396);LOTUS:(Q104913278 Q104913279 Q27136097);PUBMED:(null) 271581282 415.176 525 8.753 731127495851483717 731117760582402610 5192 +1 6 -Infinity -Infinity -237.894 0.017 0.016 14.982 C20H19F6NO9 [M + H]+ C20H20F6NO9+ DNNGWASIZNPVTF InChI=1S/C20H19F6NO9/c1-2-11-7-13(36-20(24,25)26)8-12-9-14(16(19(21,22)23)35-15(11)12)17(28)32-10-33-18(29)31-5-3-4-6-34-27-30/h7-9,16H,2-6,10H2,1H3 4-nitrosooxybutoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate CCC1=CC(=CC2=C1OC(C(=C2)C(=O)OCOC(=O)OCCCCON=O)C(F)(F)F)OC(F)(F)F 5.900 118248654 PUBCHEM:(118248654) 2 532.103 525 8.754 731127499634745942 731117760850838090 5198 +1 1 0.122 0.198 -137.802 1.000 1.000 126.883 C13H14O3 [M + H]+ C13H15O3+ WYZRFRHDHZZWIH InChI=1S/C13H14O3/c1-14-11-8-12(15-2)13(16-3)10-7-5-4-6-9(10)11/h4-8H,1-3H3 1,2,4-trimethoxynaphthalene COC1=CC(=C(C2=CC=CC=C21)OC)OC 3.100 6431119 COCONUT:(CNP0330800);SUPERNATURAL:(SN0423819);PUBCHEM:(6431119);DSSTox:(DTXSID50424030);LOTUS:(Q82236436);KNAPSACK:(WYZRFRHDHZZWIH-UHFFFAOYSA-N) 137710534674 219.102 525 8.754 731127500691710556 731117760662094394 5194 +1 1 0.050 0.050 -127.955 1.000 1.000 124.003 C14H16O4 [M + H]+ C14H17O4+ AREMYRQMRFDTBO InChI=1S/C14H16O4/c1-5-6-7-11(15)10-8-9-12(16-2)14(18-4)13(10)17-3/h8-9H,7H2,1-4H3 1-(2,3,4-Trimethoxyphenyl)pent-3-yn-1-one CC#CCC(=O)C1=C(C(=C(C=C1)OC)OC)OC 2.609 114964867 PUBCHEM:(114964867) 2 249.112 525 8.754 731127551669281750 731117760699843134 5195 +1 1 -Infinity -Infinity -397.740 1.000 0.726 69.888 C19H19O6 [M + H]+ C19H20O6+ LSMJTYNRIJAWQE InChI=1S/C19H19O6/c1-22-16-7-5-12(9-18(16)24-3)14(20)11-15(21)13-6-8-17(23-2)19(10-13)25-4/h5-11H,1-4H3 COC1=C(C=C(C=C1)C(=O)[CH]C(=O)C2=CC(=C(C=C2)OC)OC)OC 3.000 59695574 PUBCHEM:(59695574) 2 344.126 525 8.754 731127558795404321 731117760737591874 5196 +1 2 0.327 0.435 -79.205 0.016 0.333 78.369 C23H28O8 [M - H4O2 + H]+ C23H25O6+ WMWXZVURSFZDTD InChI=1S/C23H28O8/c1-25-17-7-12(6-16(24)22(17)28-4)20-14-10-31-21(15(14)11-30-20)13-8-18(26-2)23(29-5)19(9-13)27-3/h6-9,14-15,20-21,24H,10-11H2,1-5H3 2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenol COC1=CC(=CC(=C1OC)O)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.600 102034301;162912276 COCONUT:(CNP0181235);SUPERNATURAL:(SN0414545);PUBCHEM:(102034301 162912276);LOTUS:(Q105308890) 271581186 397.165 525 8.754 731127569151140995 731117760775340614 5197 +1 1 0.062 0.062 -384.925 1.000 1.000 61.936 C13H20FNO4 [M + Na]+ C13H20FNNaO4+ NBOURJIOPAPXKD InChI=1S/C13H20FNO4/c1-13(2,3)15-6-8(16)7-19-10-5-4-9(17)12(18)11(10)14/h4-5,8,15-18H,6-7H2,1-3H3 4-[3-(Tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol CC(C)(C)NCC(COC1=C(C(=C(C=C1)O)O)F)O 1.200 559929 MESH:(559929);PUBCHEM:(559929);DSSTox:(DTXSID20927568);PUBMED:(null) 137438953542 296.126 525 8.754 731127570195522723 731117760888586830 5200 +1 1 0.379 0.379 -141.605 1.000 0.999 140.293 C36H34O8 [M + H]+ C36H35O8+ AVZUAMYUASFZNA InChI=1S/C36H34O8/c1-19(35(23-7-11-27(37)31(41)15-23)24-8-12-28(38)32(42)16-24)21-3-5-22(6-4-21)20(2)36(25-9-13-29(39)33(43)17-25)26-10-14-30(40)34(44)18-26/h3-20,35-44H,1-2H3 4-[2-[4-[1,1-Bis(3,4-dihydroxyphenyl)propan-2-yl]phenyl]-1-(3,4-dihydroxyphenyl)propyl]benzene-1,2-diol CC(C1=CC=C(C=C1)C(C)C(C2=CC(=C(C=C2)O)O)C3=CC(=C(C=C3)O)O)C(C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O 7.100 68419993 PUBCHEM:(68419993) 2 595.233 525 8.756 731127545277162387 731117760930529874 5201 +1 1 0.380 0.380 -68.761 1.000 1.000 51.681 C17H14O6 [M + H]+ C17H15O6+ RVOWLPGDGHUGHV InChI=1S/C17H14O6/c1-21-16-10(18)8-11-12(13(16)19)14(20)17(22-2)15(23-11)9-6-4-3-5-7-9/h3-8,18-19H,1-2H3 5,7-dihydroxy-3,6-dimethoxy-2-phenyl-4H-chromen-4-one COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=CC=C3)O 3.200 5481646 COCONUT:(CNP0139773);HMDB:(HMDB0301865);LIPIDMAPS:(LMPK12112804);SUPERNATURAL:(SN0336454);FooDB:(FDB001545);PUBCHEM:(5481646);DSSTox:(DTXSID20420504);LOTUS:(Q82231795);GNPS:(CCMSLIB00000848803);PUBMED:(null);KNAPSACK:(RVOWLPGDGHUGHV-UHFFFAOYSA-N) 140394893402 315.087 525 8.757 731127573194450092 731117760968278614 5202 +1 1 0.735 0.905 -10.884 1.000 0.500 172.328 C23H28O8 [M + H3N + H]+ C23H32NO8+ AJMQKDTUOKAQNT InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3 De-4'-Methylyangabin COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.600 154790474;75068201;53356312;91884962;129316652;44555396 COCONUT:(CNP0133241);CHEBI:(67630);SUPERNATURAL:(SN0007269);PUBCHEM:(154790474 75068201 53356312 91884962 129316652 44555396);LOTUS:(Q104913278 Q104913279 Q27136097);PUBMED:(null) 271581282 450.213 525 8.758 731127608841839992 731117761006027354 5203 +1 1 0.077 0.077 -351.124 1.000 0.913 31.399 C30H27N3O5 [M + H]+ C30H28N3O5+ JJEBPVPWQLCYMF InChI=1S/C30H27N3O5/c1-37-25-10-6-3-7-20(25)16-32-17-26(34)33-24(29(32)35)15-22-21-8-4-5-9-23(21)31-27(22)28(33)18-11-13-19(14-12-18)30(36)38-2/h3-14,24,28,31H,15-17H2,1-2H3 methyl 4-{6-[(2-methoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),11,13,15-tetraen-2-yl}benzoate COC1=CC=CC=C1CN2CC(=O)N3C(C2=O)CC4=C(C3C5=CC=C(C=C5)C(=O)OC)NC6=CC=CC=C46 3.800 16398545;135639318;1748655;1748656;3535086 COCONUT:(CNP0374192);SUPERNATURAL:(SN0166899);PUBCHEM:(16398545 135639318 1748655 1748656 3535086) 3145730 510.203 525 8.758 731127606878905708 731117761043776094 5204 +1 1 0.073 0.073 -200.040 0.964 0.323 49.885 C17H21NO4 [M + Na]+ C17H21NNaO4+ HWNJWWCYHWSGSN InChI=1S/C17H21NO4/c19-16(18-10-8-13(9-11-18)17(20)21)12-4-6-15(7-5-12)22-14-2-1-3-14/h4-7,13-14H,1-3,8-11H2,(H,20,21) 1-(4-Cyclobutyloxybenzoyl)piperidine-4-carboxylic acid C1CC(C1)OC2=CC=C(C=C2)C(=O)N3CCC(CC3)C(=O)O 2.300 119349423 PUBCHEM:(119349423) 2 326.137 526 8.759 731127613241664928 731117761085719138 5205 +1 1 0.167 0.267 -226.835 1.000 1.000 108.037 C18H15NO5 [M + H]+ C18H16NO5+ GHYWNOWXFZMSSL InChI=1S/C18H15NO5/c1-22-15-12-10-7-9(20)5-4-8(10)6-11-13(12)14(18(21)19-11)16(23-2)17(15)24-3/h4-7,20H,1-3H3,(H,19,21) Stigmalactam COC1=C(C(=C2C3=C(C=C4C=CC(=CC4=C31)O)NC2=O)OC)OC 2.900 10314215 COCONUT:(CNP0325896);SUPERNATURAL:(SN0106248);MESH:(10314215);PUBCHEM:(10314215);LOTUS:(Q105008814);PUBMED:(null);KNAPSACK:(GHYWNOWXFZMSSL-UHFFFAOYSA-N) 271581270 326.103 526 8.761 731127504818905714 731117761127662182 5206 +1 1 0.024 0.030 -567.740 1.000 1.000 128.569 C32H38N2O9 [M + H]+ C32H39N2O9+ DNXIKVLOVZVMQF InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 3.838 12314696;12314697 COCONUT:(CNP0179047);SUPERNATURAL:(SN0070734);PUBCHEM:(12314696 12314697) 3145730 595.266 526 8.762 731128037050920959 731117761169605226 5207 +1 1 0.732 0.891 -16.064 1.000 1.000 202.860 C23H28O8 [M + H]+ C23H29O8+ AJMQKDTUOKAQNT InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3 De-4'-Methylyangabin COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.600 154790474;75068201;53356312;91884962;129316652;44555396 COCONUT:(CNP0133241);CHEBI:(67630);SUPERNATURAL:(SN0007269);PUBCHEM:(154790474 75068201 53356312 91884962 129316652 44555396);LOTUS:(Q104913278 Q104913279 Q27136097);PUBMED:(null) 271581282 433.186 526 8.765 731127531490484979 731117761211548270 5208 +1 1 0.047 0.047 -136.593 1.000 1.000 24.656 C9H7Br4N3O [M + Na]+ C9H7Br4N3NaO+ VXLNELSTYPRMEW InChI=1S/C9H7Br4N3O/c10-4-5(11)7(13)9-8(6(4)12)14-15-16(9)2-1-3-17/h17H,1-3H2 3-(4,5,6,7-Tetrabromo-1h-Benzotriazol-1-Yl)propan-1-Ol C(CN1C2=C(C(=C(C(=C2Br)Br)Br)Br)N=N1)CO 3.500 44123807 PUBCHEMANNOTATIONBIO;PUBCHEM:(44123807);PUBMED 16777282 511.719 526 8.766 731127505120895613 731117761249297010 5209 +1 1 0.077 0.077 -330.394 1.000 1.000 192.958 C19H21NO5 [M + H]+ C19H22NO5+ UMCIVOMDWVLUHY InChI=1S/C19H21NO5/c1-13(9-17-14(2)22-11-24-17)7-8-20-19(21)6-4-15-3-5-16-18(10-15)25-12-23-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,21) (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-3-methyl-4-(5-methyl-1,3-dioxol-4-yl)but-3-enyl]prop-2-enamide CC1=C(OCO1)C=C(C)CCNC(=O)C=CC2=CC3=C(C=C2)OCO3 3.400 164004832 PUBCHEM:(164004832) 2 344.150 526 8.767 731127530169279197 731117761291240054 5210 +1 1 0.018 0.018 -541.132 1.000 1.000 139.281 C31H38N2O6 [M + H]+ C31H39N2O6+ UHEAZWDJZCXBCC InChI=1S/C31H38N2O6/c1-31(2,3)39-29(36)32-15-8-9-21(14-16-32)33(22-17-20(18-22)28(34)35)30(37)38-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h4-7,10-13,20-22,27H,8-9,14-19H2,1-3H3,(H,34,35) 3-[9H-Fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]cyclobutane-1-carboxylic acid CC(C)(C)OC(=O)N1CCCC(CC1)N(C2CC(C2)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35 5.100 132344289 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(132344289) 67108866 535.281 526 8.768 731127539950396248 731117761333183098 5211 +1 1 0.069 0.069 -462.412 1.000 0.536 54.350 C29H32N2O8 [M + H]+ C29H33N2O8+ HGVBUDYXQXTHQL InChI=1S/C29H32N2O8/c1-36-22-10-8-21(9-11-22)31-14-12-30(13-15-31)18-23-16-25(32)27(34)28(39-23)24(17-26(33)37-2)19-4-6-20(7-5-19)29(35)38-3/h4-11,16,24,34H,12-15,17-18H2,1-3H3 methyl 4-[1-(3-hydroxy-6-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-2-yl)-3-methoxy-3-oxopropyl]benzoate COC1=CC=C(C=C1)N2CCN(CC2)CC3=CC(=O)C(=C(O3)C(CC(=O)OC)C4=CC=C(C=C4)C(=O)OC)O 2.800 124876870;124876871;110207532 COCONUT:(CNP0160926);SUPERNATURAL:(SN0125203);PUBCHEM:(124876870 124876871 110207532) 3145730 537.224 526 8.771 731127612667045268 731117761370931838 5212 +1 1 0.920 0.920 -61.149 1.000 1.000 189.786 C17H19NO4 [M + H]+ C17H20NO4+ VOXQNTWMJFAWIA InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2 1-{3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]oxirane-2-carbonyl}piperidine C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4 2.200 163089459;163089457;163089458;163089460;163089461;94203017;94203018;94203019;94203020;85308959;10902686 COCONUT:(CNP0406641);NORMAN:(NS00097128);SUPERNATURAL:(SN0396166);PUBCHEM:(163089459 163089457 163089458 163089460 163089461 94203017 94203018 94203019 94203020 85308959 10902686);GNPS:(CCMSLIB00000852178);PUBMED:(null) 3412034 302.139 526 8.771 731127549274334143 731117761412874882 5213 +1 1 0.042 0.054 -413.339 1.000 0.631 37.963 C30H25N3O6 [M + H]+ C30H26N3O6+ LBRFSGVNANFBTH InChI=1S/C30H25N3O6/c1-36-23-7-5-4-6-17(23)15-32-25(34)16-39-18-8-10-22-21(14-18)19-12-13-31-27-20-9-11-24(37-2)29(38-3)26(20)30(35)33(22)28(19)27/h4-14H,15-16H2,1-3H3,(H,32,34) 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹³,¹⁸]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-5-yl}oxy)-N-[(2-methoxyphenyl)methyl]ethanimidic acid COC1=C(C2=C(C=C1)C3=NC=CC4=C3N(C2=O)C5=C4C=C(C=C5)OCC(=O)NCC6=CC=CC=C6OC)OC 4.300 16407020 COCONUT:(CNP0118738);SUPERNATURAL:(SN0201180);PUBCHEM:(16407020) 3145730 524.182 526 8.772 731127548334810036 731117761450623622 5214 +1 1 0.045 0.045 -391.797 1.000 0.942 57.256 C31H34N2O8 [M + H]+ C31H35N2O8+ VMPLYMUPAYZMTF InChI=1S/C31H34N2O8/c1-33-23(19-35)29(39)27(31(33)41)25(37)17-9-5-3-7-13-21-15-11-10-14-20(21)12-6-2-4-8-16-24(36)26-28(38)22(18-34)32-30(26)40/h2-9,11-13,15-17,20-23,34-37H,10,14,18-19H2,1H3,(H,32,40) 3-[1-hydroxy-7-(6-{7-hydroxy-7-[5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trien-1-yl}cyclohex-2-en-1-yl)hepta-2,4,6-trien-1-ylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione CN1C(C(=O)C(=C(C=CC=CC=CC2C=CCCC2C=CC=CC=CC(=C3C(=O)C(NC3=O)CO)O)O)C1=O)CO 4.700 163029753;163188743 COCONUT:(CNP0308048);SUPERNATURAL:(SN0394344);PUBCHEM:(163029753 163188743);LOTUS:(Q104667618) 271581186 563.240 526 8.773 731127557692302348 731117761488372362 5215 +1 1 -Infinity -Infinity -358.756 0.998 0.348 69.904 C13H25N2O2S [M + H]+ C13H26N2O2S+ VYTZAGSDFSLOPA InChI=1S/C13H25N2O2S/c1-3-4-8-15-13(17)6-5-12(11(2)16)10-18-9-7-14/h6,12H,3-5,7-10,14H2,1-2H3,(H,15,17) CCCCNC(=O)[CH]CC(CSCCN)C(=O)C 0.500 59411921 PUBCHEM:(59411921) 2 274.171 526 8.774 731127563899872339 731117761526121102 5216 +1 1 0.035 0.035 -492.289 1.000 0.722 111.012 C29H32O7 [M + H]+ C29H33O7+ LHIIKDABWSKOCA InChI=1S/C29H32O7/c1-4-17-6-5-16(10-25(17)30)9-18-11-20(34-3)13-22-28(32)24(15-36-29(18)22)23-14-35-26-8-7-19(33-2)12-21(26)27(23)31/h5-8,10-13,23-24,27-28,30-32H,4,9,14-15H2,1-3H3 8-[(4-ethyl-3-hydroxyphenyl)methyl]-3-(4-hydroxy-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-ol CCC1=C(C=C(C=C1)CC2=C3C(=CC(=C2)OC)C(C(CO3)C4COC5=C(C4O)C=C(C=C5)OC)O)O 4.200 163101407;163101408;163101409 COCONUT:(CNP0422005);SUPERNATURAL:(SN0205487);PUBCHEM:(163101407 163101408 163101409) 3145730 493.222 527 8.776 731127577493611714 731117761563869842 5217 +1 1 0.377 0.377 -146.177 1.000 0.997 135.209 C27H24O6 [M + H]+ C27H25O6+ GMNCRIGEFKRPAE InChI=1S/C27H24O6/c28-22-4-1-16(13-25(22)31)7-19-10-20(8-17-2-5-23(29)26(32)14-17)12-21(11-19)9-18-3-6-24(30)27(33)15-18/h1-6,10-15,28-33H,7-9H2 4,4',4''-(1,3,5-Benzenetriyltrismethylene)tricatechol C1=CC(=C(C=C1CC2=CC(=CC(=C2)CC3=CC(=C(C=C3)O)O)CC4=CC(=C(C=C4)O)O)O)O 5.600 90161019 PUBCHEM:(90161019) 2 445.165 527 8.776 731127738064152635 731117761605812886 5218 +1 1 0.093 0.093 -486.806 1.000 0.910 45.701 C32H36N2O9 [M + H]+ C32H37N2O9+ NNFNBOIIPVQUQN InChI=1S/C32H36N2O9/c1-37-18-5-6-19-20-7-8-34-14-17-11-26(43-31(35)16-9-24(38-2)29-25(10-16)41-15-42-29)30(39-3)27(32(36)40-4)21(17)13-23(34)28(20)33-22(19)12-18/h5-6,9-10,12,17,21,23,26-27,30,33H,7-8,11,13-15H2,1-4H3 methyl 6,18-dimethoxy-17-(7-methoxy-2H-1,3-benzodioxole-5-carbonyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC7=C(C(=C6)OC)OCO7 3.900 101297737;101428356;162912479 COCONUT:(CNP0181444);SUPERNATURAL:(SN0250109);PUBCHEM:(101297737 101428356 162912479) 3145730 593.250 527 8.777 731127636318725647 731117761681310366 5220 +1 1 0.211 0.211 -295.401 1.000 1.000 61.228 C30H34N2O8 [M + H]+ C30H35N2O8+ PBNLNUDRWRYLFB InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3 1-[2,4-bis(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2 3.000 163023285 COCONUT:(CNP0300277);SUPERNATURAL:(SN0280923);PUBCHEM:(163023285) 3145730 551.240 527 8.777 731127792099371232 731117761643561626 5219 +1 1 0.494 0.494 -201.909 1.000 1.000 65.675 C19H25NO7 [M + H]+ C19H26NO7+ PDRZAXVLOCFWKG InChI=1S/C19H25NO7/c1-6-26-16(21)10-19(12-20,11-17(22)27-7-2)13-8-14(23-3)18(25-5)15(9-13)24-4/h8-9H,6-7,10-11H2,1-5H3 Diethyl 3-cyano-3-(3,4,5-trimethoxyphenyl)pentanedioate CCOC(=O)CC(CC(=O)OCC)(C#N)C1=CC(=C(C(=C1)OC)OC)OC 1.700 140043878 PUBCHEM:(140043878) 2 380.171 527 8.778 731127535730926358 731117761761002150 5222 +1 1 0.761 0.978 -99.251 1.000 1.000 73.836 C17H21NO5 [M + H]+ C17H22NO5+ WAGZSQGCUXDBOA InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6,10-11H,5,7-9H2,1-3H3 "89-Dihydropiplartine COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCC=CC2=O 1.900 613753 COCONUT:(CNP0303709);CHEBI:(182635);SUPERNATURAL:(SN0404857);MESH:(613753);PUBCHEM:(613753);LOTUS:(Q104388793);GNPS:(CCMSLIB00000081549);PUBMED:(null) 271585382 320.150 527 8.778 731127537005994785 731117761798750890 5223 +1 1 0.080 0.080 -431.487 1.000 0.978 37.912 C19H25NO7 [M + Na]+ C19H25NNaO7+ HBKBZHSYRLAIKO InChI=1S/C19H25NO7/c1-5-24-18(21)14(19(22)25-6-2)15-13-11(7-8-20(15)3)9-12-16(17(13)23-4)27-10-26-12/h9,14-15H,5-8,10H2,1-4H3 1,3-diethyl 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propanedioate CCOC(=O)C(C1C2=C(C3=C(C=C2CCN1C)OCO3)OC)C(=O)OCC 2.300 16405652;7097106;7097107;7097109;7097110 COCONUT:(CNP0390526);SUPERNATURAL:(SN0120992);PUBCHEM:(16405652 7097106 7097107 7097109 7097110) 3145730 402.153 527 8.779 731127540994777955 731117761840693934 5224 +1 1 0.592 0.592 -26.959 1.000 1.000 78.415 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 527 8.779 731127552034186209 731117761878442674 5225 +1 1 0.216 0.216 -275.430 1.000 1.000 132.287 C23H31NO3 [M + H]+ C23H32NO3+ QTWGFCPXTHDILL InChI=1S/C23H31NO3/c1-17-23(26-2)22(25)21-19(15-10-16-20(21)24(17)27-3)14-9-5-8-13-18-11-6-4-7-12-18/h4,6-7,11-12,19H,5,8-10,13-16H2,1-3H3 1,3-dimethoxy-2-methyl-5-(5-phenylpentyl)-1,4,5,6,7,8-hexahydroquinolin-4-one CC1=C(C(=O)C2=C(N1OC)CCCC2CCCCCC3=CC=CC=C3)OC 6.000 101888841;162819593 COCONUT:(CNP0078972);SUPERNATURAL:(SN0315057);PUBCHEM:(101888841 162819593);LOTUS:(Q110090875);PUBMED:(null) 271581250 370.238 527 8.779 731127617066870205 731117761924580022 5226 +1 1 0.036 0.036 -387.922 0.999 0.546 56.701 C21H32N2O7 [M + H]+ C21H33N2O7+ NSPDHBNMNDQNNY InChI=1S/C21H32N2O7/c1-4-28-13-14-30-23(15-19(24)25)20(26)16(3)22-18(21(27)29-5-2)12-11-17-9-7-6-8-10-17/h6-10,16,18,22H,4-5,11-15H2,1-3H3,(H,24,25) 2-[2-Ethoxyethoxy-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid CCOCCON(CC(=O)O)C(=O)C(C)NC(CCC1=CC=CC=C1)C(=O)OCC -0.100 20833024;5487898;11293181 MESH:(5487898);PUBCHEM:(20833024 5487898 11293181);DSSTox:(DTXSID60918910);PUBMED:(null) 137438953542 425.229 527 8.780 731127542307595118 731117761966523066 5227 +1 1 0.651 0.690 -105.119 1.000 0.998 93.455 C17H13NO4 [M + H]+ C17H14NO4+ PHKYZFGDNGACRM InChI=1S/C17H13NO4/c1-21-15-13-12-10(18-17(13)20)7-8-5-3-4-6-9(8)11(12)14(19)16(15)22-2/h3-7,19H,1-2H3,(H,18,20) Piperolactam D COC1=C2C3=C(C4=CC=CC=C4C=C3NC2=O)C(=C1OC)O 2.900 14039008 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0275907);HMDB:(HMDB0038583);CHEBI:(174802);SUPERNATURAL:(SN0285496);FooDB:(FDB017973);PUBCHEM:(14039008);DSSTox:(DTXSID901229282);LOTUS:(Q105209039);GNPS:(CCMSLIB00000848817);PUBCHEMANNOTATIONDRUG:(null) 138297741354 296.092 527 8.781 731127537995850540 731117762008466110 5228 +1 1 0.050 0.050 -498.548 1.000 1.000 89.870 C31H36N2O10 [M + H]+ C31H37N2O10+ KQZPCMCHSNXHQH InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38) 3-{4-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]phenyl}-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 5.000 16397684;3300517 COCONUT:(CNP0370811);SUPERNATURAL:(SN0193071);PUBCHEM:(16397684 3300517) 3145730 597.245 527 8.784 731127730728314883 731117762050409154 5229 +1 1 0.329 0.329 -163.937 1.000 1.000 37.906 C17H21NO4 [M + H]+ C17H22NO4+ ZLQFRDQYRCXCIF InChI=1S/C17H21NO4/c1-2-21-15-8-5-14(6-9-15)7-10-17(20)22-13-16(19)18-11-3-4-12-18/h5-10H,2-4,11-13H2,1H3 (2-Oxo-2-pyrrolidin-1-ylethyl) 3-(4-ethoxyphenyl)prop-2-enoate CCOC1=CC=C(C=C1)C=CC(=O)OCC(=O)N2CCCC2 2.600 78763936 PUBCHEM:(78763936) 2 304.155 527 8.785 731127723971291095 731117762092352198 5230 +1 1 0.514 0.514 -127.111 1.000 1.000 100.031 C14H16O5 [M + H]+ C14H17O5+ LNQGTWMAHXXWEK InChI=1S/C14H16O5/c1-5-6-11-7-12(17-4)14(19-10(3)16)13(8-11)18-9(2)15/h5,7-8H,1,6H2,2-4H3 2-(acetyloxy)-3-methoxy-5-(prop-2-en-1-yl)phenyl acetate CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC)CC=C 2.500 91727361 COCONUT:(CNP0134747);SUPERNATURAL:(SN0210488);PUBCHEM:(91727361) 3145730 265.107 527 8.786 731127730627651576 731117762130100938 5231 +1 1 0.158 0.158 -332.783 0.996 0.815 40.425 C36H34N2O8 [M + H]+ C36H35N2O8+ RAZMIZLVAOURFQ InChI=1S/C36H34N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44) N,N'-Bis[2-(4-hydroxyphenyl)ethyl]-1-(4-hydroxy-3-methoxyphenyl)-7-hydroxy-6-methoxy-2,3-naphthalenedicarboxamide COC1=CC2=CC(=C(C(=C2C=C1O)C3=CC(=C(C=C3)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O 5.800 102199108 PUBCHEM:(102199108) 2 623.240 527 8.788 731127676697290424 731117762205598418 5233 +1 1 0.040 0.061 -210.253 1.000 1.000 109.877 C14H25NO2S [M + H]+ C14H26NO2S+ HYDKTIAWESXLEF InChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16) 2-Decenoyl N-acetyl cysteamine CCCCCCCC=CC(=O)SCCNC(=O)C 3.900 5288022;6168549;3082094 PUBCHEMANNOTATIONBIO;NORMAN:(NS00071277);MESH:(6168549);PUBCHEM:(5288022 6168549 3082094);PUBMED 17039430 272.168 527 8.788 731127734813567023 731117762167849678 5232 +1 1 0.008 0.009 -272.837 1.000 0.505 147.705 C22H24NO2 [M + Na]+ C22H24NNaO2+ FHQADVMGAVYPEY InChI=1S/C22H24NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16-17H,1-4H3 CC(C)[C]=CC(C)(C)C(=NOC(=O)C1=CC=CC=C1)C2=CC=CC=C2 6.300 101003643 PUBCHEM:(101003643) 2 357.170 527 8.789 731127628420851180 731117762243347158 5234 +1 1 0.345 0.345 -217.098 1.000 1.000 56.805 C21H23NO5 [M + H]+ C21H24NO5+ GOBAHDSZQSGFJC InChI=1S/C21H23NO5/c1-22(11-10-16-4-7-17(24-2)19(12-16)25-3)21(23)9-6-15-5-8-18-20(13-15)27-14-26-18/h4-9,12-13H,10-11,14H2,1-3H3 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)C=CC2=CC3=C(C=C2)OCO3 3.500 6443386;189604 COCONUT:(CNP0304789);SUPERNATURAL:(SN0110855);PUBCHEM:(6443386 189604);LOTUS:(Q105013614 Q105013611) 271581186 370.166 528 8.792 731127794943109355 731117762281095898 5235 +1 1 0.318 0.318 -289.500 1.000 0.317 81.667 C25H35NO8 [M + H]+ C25H36NO8+ HIRXKHIOKGQMGG InChI=1S/C25H35NO8/c1-27-20-7-16(8-21(28-2)24(20)31-5)14-33-18-11-19(13-26-12-18)34-15-17-9-22(29-3)25(32-6)23(10-17)30-4/h7-10,18-19,26H,11-15H2,1-6H3 3,5-Bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine COC1=CC(=CC(=C1OC)OC)COC2CC(CNC2)OCC3=CC(=C(C(=C3)OC)OC)OC 2.600 53879379 PUBCHEM:(53879379) 2 478.244 528 8.795 731127549437912011 731117762323038942 5236 +1 1 0.022 0.044 -363.672 1.000 1.000 166.381 C27H37NO6 [M + H]+ C27H38NO6+ BIQICBSXLAWWPY InChI=1S/C27H37NO6/c1-18(10-6-12-20(3)16-23-25(31)21(4)27(33)34-23)8-5-9-19(2)11-7-13-22-14-15-28(26(22)32)17-24(29)30/h8,11,14,16,20,31H,5-7,9-10,12-13,15,17H2,1-4H3,(H,29,30) 2-{3-[13-(3-hydroxy-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid CC1=C(C(=CC(C)CCCC(=CCCC(=CCCC2=CCN(C2=O)CC(=O)O)C)C)OC1=O)O 5.300 162924555;76211595;54726844 COCONUT:(CNP0194204);TeroMol:(TKC174033 TKC174034);SUPERNATURAL:(SN0026604);PUBCHEM:(162924555 76211595 54726844);LOTUS:(Q104936707 Q104936706);PUBMED:(null) 279969858 472.270 528 8.795 731127888656444408 731117762360787682 5237 +1 1 0.079 0.079 -438.083 0.999 0.988 69.822 C23H29NO2 [M + H]+ C23H30NO2+ GNSJLHJUKJLCHK InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25) 4-(cis-4-Menthan-8-yloxy)benzanilide CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3 6.000 134935 TeroMol:(TKC084321);BloodExposome:(134935);MESH:(134935);PUBCHEM:(134935);PUBMED:(null) 12582982 352.228 528 8.796 731127552642360300 731117762402730726 5238 +1 1 0.022 0.022 -154.715 1.000 1.000 155.829 C14H24N2O2 [M + H]+ C14H25N2O2+ GFNDFCFPJQPVQL InChI=1S/C14H24N2O2/c17-13-15-11-9-7-5-3-1-2-4-6-8-10-12-16-14-18/h1-12H2 1,12-Diisocyanatododecane C(CCCCCCN=C=O)CCCCCN=C=O 6.400 2733322 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(2733322);PUBCHEM:(2733322);DSSTox:(DTXSID20369848);PUBMED:(null) 137506062406 253.191 528 8.799 731127677297075907 731117762440479466 5239 +1 1 0.097 0.097 -201.402 0.990 0.998 76.092 C17H21NO2 [M + Na]+ C17H21NNaO2+ HQXUKCGZLSWJJH InChI=1S/C17H21NO2/c1-13-10-15(6-9-17(13)20-3)12-18-11-14-4-7-16(19-2)8-5-14/h4-10,18H,11-12H2,1-3H3 (4-Methoxy-3-methylphenyl)methyl-[(4-methoxyphenyl)methyl]azanium CC1=C(C=CC(=C1)CNCC2=CC=C(C=C2)OC)OC 3.100 3491560;737220 SUPERNATURAL:(SN0133021);PUBCHEM:(3491560 737220) 1048578 294.147 528 8.800 731127559323886636 731117762515976946 5241 +1 1 0.029 0.128 -233.086 1.000 1.000 77.957 C15H25NO2 [M + H]+ C15H26NO2+ OAPDZCLJAVKNSW InChI=1S/C15H25NO2/c1-5-7-12(17)14-11(16-8-6-2)9-15(3,4)10-13(14)18/h17H,5-10H2,1-4H3 2-Butyryl-5,5-dimethyl-3-(propylamino)cyclohex-2-en-1-one CCCC(=C1C(=NCCC)CC(CC1=O)(C)C)O 3.500 135423493;135498650;135977762 COCONUT:(CNP0269111);SUPERNATURAL:(SN0255026);PUBCHEM:(135423493 135498650 135977762);PUBMED:(null) 3145794 252.196 528 8.801 731127629674948087 731117762553725686 5242 +1 1 0.043 0.043 -222.574 0.999 0.999 80.709 C19H28N2O5 [M + H]+ C19H29N2O5+ GYWCLCPGMGOOIC InChI=1S/C19H28N2O5/c1-5-24-15-6-8-16(9-7-15)25-14-17(22)20-10-12-21(13-11-20)18(23)26-19(2,3)4/h6-9H,5,10-14H2,1-4H3 Tert-butyl 4-[2-(4-ethoxyphenoxy)acetyl]piperazine-1-carboxylate CCOC1=CC=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)OC(C)(C)C 2.400 84369796 PUBCHEM:(84369796) 2 365.208 528 8.802 731127582690354403 731117762629223166 5244 +1 1 0.095 0.095 -245.720 1.000 1.000 200.418 C17H21NO2 [M + H]+ C17H22NO2+ QQXUACLYCIWJIU InChI=1S/C17H21NO2/c1-11-9-14(5-8-17(11)20)16(10-12(2)18)13-3-6-15(19)7-4-13/h3-9,12,16,19-20H,10,18H2,1-2H3 4-[3-Amino-1-(4-hydroxyphenyl)butyl]-2-methylphenol CC1=C(C=CC(=C1)C(CC(C)N)C2=CC=C(C=C2)O)O 3.100 26348 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(26348);PUBCHEM:(26348);DSSTox:(DTXSID90930509);PUBMED:(null) 137506062406 272.165 528 8.802 731127558090761240 731117762666971906 5245 +1 1 0.045 0.045 -236.615 0.675 0.517 33.810 C12H13BN4O2 [M + H]+ C12H14BN4O2+ QDJDRRPPPKIRLE InChI=1S/C12H13BN4O2/c1-16-10-9(11(18)17(2)12(16)19)14-13(15-10)8-6-4-3-5-7-8/h3-7,14-15H,1-2H3 1H-1,3,2-Diazaborolo(4,5-d)pyrimidine-5,7(4H,6H)-dione, 2,3-dihydro-4,6-dimethyl-2-phenyl- B1(NC2=C(N1)N(C(=O)N(C2=O)C)C)C3=CC=CC=C3 0.794 203403 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(203403);DSSTox:(DTXSID10162345) 137506062338 256.124 528 8.803 731127560477320251 731117762708914950 5246 +1 3 0.018 0.018 -420.172 0.160 0.019 27.858 C18H17F2NO6S [M + Na]+ C18H17F2NNaO6S+ OMZZBZOUUVPTCR InChI=1S/C18H17F2NO6S/c1-3-26-16(22)13-9(2)21-11-8-27-17(23)15(11)14(13)10-6-4-5-7-12(10)28(24,25)18(19)20/h4-7,14,18,21H,3,8H2,1-2H3 Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-((difluoromethyl)sulfonyl)phenyl)-2-methyl-5-oxo-, ethyl ester CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3S(=O)(=O)C(F)F)C(=O)OC2)C 2.300 3075228 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3075228);DSSTox:(DTXSID00938258) 137506062338 436.065 528 8.803 731127693436757807 731117762746663690 5247 +1 1 0.654 0.914 -117.451 1.000 1.000 71.017 C17H21NO3 [M + H]+ C17H22NO3+ VQJVPZMMHGOHJI InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2,6,8-9,12H,1,3-5,7,10-11,13H2 (4E)-1-Piperidino-5-(1,3-benzodioxol-5-yl)-4-penten-1-one C1CCN(CC1)C(=O)CCC=CC2=CC3=C(C=C2)OCO3 2.900 9814446 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(9814446) 16777218 288.160 528 8.804 731127561827886151 731117762784412430 5248 +1 1 0.156 0.178 -78.642 1.000 0.000 187.515 C15H14O [M + H]+ C15H15O+ LLOUPYJHSJUFQI InChI=1S/C15H14O/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1-12H,13H2 1-deuterio-2-[(E)-3-phenylprop-2-enoxy]benzene C1=CC=C(C=C1)C=CCOC2=CC=CC=C2 4.000 5814240;70583847;139244402;258010 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5814240 70583847 139244402 258010) 16777218 211.112 528 8.804 731127566005412958 731117762826355474 5249 +1 1 0.047 0.047 -504.753 1.000 0.985 43.656 C29H32N2O7 [M + H]+ C29H33N2O7+ NOHDIBNMFNLOAX InChI=1S/C29H32N2O7/c1-4-6-17-36-24-12-14-25(15-13-24)37-20-28(32)31-30-19-21-7-16-26(27(18-21)35-5-2)38-29(33)22-8-10-23(34-3)11-9-22/h7-16,18-19H,4-6,17,20H2,1-3H3,(H,31,32) [4-[[[2-(4-Butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate CCCCOC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OC)OCC 5.800 9639820;5943827;3874514 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9639820 5943827 3874514) 67108866 521.229 528 8.807 731127633500153347 731117762939601694 5252 +1 3 0.222 0.222 -180.273 0.086 0.261 40.601 C16H18ClN3O5S [M + Na]+ C16H18ClN3NaO5S+ OXIRVIOBHWHGBZ InChI=1S/C16H18ClN3O5S/c1-9-4-14(20-25-9)19-16(22)8-26-7-15(21)18-11-6-12(23-2)10(17)5-13(11)24-3/h4-6H,7-8H2,1-3H3,(H,18,21)(H,19,20,22) N-(4-chloro-2,5-dimethoxyphenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide CC1=CC(=NO1)NC(=O)CSCC(=O)NC2=CC(=C(C=C2OC)Cl)OC 2.400 9439011 PUBCHEM:(9439011) 2 422.055 528 8.807 731127582468056281 731117762981544738 5253 +1 4 0.020 0.020 -334.895 0.036 0.019 20.630 C30H53N3O19 [M + H]+ C30H54N3O19+ QHKFLJWXHHHUFK InChI=1S/C30H53N3O19/c1-9-19(40)24(13(6-35)47-27(9)50-25-14(7-36)48-29(45-4)17(22(25)43)32-10(2)38)52-30-18(33-11(3)39)23(44)26(15(8-37)49-30)51-28-16(31)21(42)20(41)12(5-34)46-28/h9,12-30,34-37,40-44H,5-8,31H2,1-4H3,(H,32,38)(H,33,39) N-[(2S,3R,5R)-5-[(3S,4R)-5-[(2R,3R,5R)-3-acetamido-5-[(3S,4R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide CC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC)CO)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)N)O)NC(=O)C)O -7.300 58036115;117638682 PUBCHEM:(58036115 117638682) 2 760.334 528 8.807 731127855500470956 731117763019293478 5254 +1 1 0.449 0.449 -89.008 1.000 1.000 39.554 C16H15NO2 [M + H]+ C16H16NO2+ KLWMCJJRUWWDSW InChI=1S/C16H15NO2/c1-11(16(17)19)13-8-5-9-14(10-13)15(18)12-6-3-2-4-7-12/h2-11H,1H3,(H2,17,19) 2-(3-benzoylphenyl)-3,3,3-trideuterio(313C)propanamide CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)N 2.794 9856382;3042314;71749695;152753377;59865151 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9856382 3042314 71749695 152753377 59865151);DSSTox:(DTXSID50974924) 137506062338 254.118 529 8.809 731127568157090933 731117763057042218 5255 +1 1 0.090 0.090 -242.083 0.494 0.990 33.733 C17H17F2N5O4S [M + K]+ C17H17F2KN5O4S+ PFHJLTOLXWXCJH InChI=1S/C17H17F2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)16(25)21-9-7-10-15(20-8-9)22-23-17(10)28-2/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23) 2,6-difluoro-N-(3-(111C)methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)NC2=CC3=C(NN=C3OC)N=C2)F 2.000 71552689;44223206 PUBCHEMANNOTATIONBIO;PUBCHEM:(71552689 44223206);PUBMED 16777282 464.060 529 8.809 731127606329451862 731117763136734002 5257 +1 1 0.156 0.156 -326.239 0.990 0.924 66.150 C17H20BrN3O5 [M + H]+ C17H21BrN3O5+ DPSCZPZNOKYJJS InChI=1S/C17H20BrN3O5/c1-21-9-11(18)8-12(21)17(23)20-19-15(22)7-10-5-13(24-2)16(26-4)14(6-10)25-3/h5-6,8-9H,7H2,1-4H3,(H,19,22)(H,20,23) 4-bromo-1-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide CN1C=C(C=C1C(=O)NNC(=O)CC2=CC(=C(C(=C2)OC)OC)OC)Br 2.000 42572999 PUBCHEM:(42572999) 2 426.067 529 8.811 731127587866125573 731117763174482742 5258 +1 1 0.439 0.439 -228.756 1.000 1.000 92.060 C20H21NO4 [M + H]+ C20H22NO4+ WPQYOFRBHAFNOR InChI=1S/C20H21NO4/c1-21(12-11-15-3-7-17(23-2)8-4-15)20(22)10-6-16-5-9-18-19(13-16)25-14-24-18/h3-10,13H,11-12,14H2,1-2H3 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide CN(CCC1=CC=C(C=C1)OC)C(=O)C=CC2=CC3=C(C=C2)OCO3 3.814 5320643;129522 COCONUT:(CNP0187889);SUPERNATURAL:(SN0416662);MESH:(5320643);PUBCHEM:(5320643 129522);LOTUS:(Q105310154 Q105310155);PUBMED:(null) 271581254 340.155 529 8.812 731127796474030326 731117763212231482 5259 +1 1 0.024 0.024 -469.505 1.000 1.000 76.369 C32H34N2O8 [M + H]+ C32H35N2O8+ SAFJSNDJNDGTDB InChI=1S/C32H34N2O8/c1-19-13-23(35)22(17-34-11-9-33(10-12-34)16-20-5-7-24-26(14-20)41-18-40-24)31-28(19)29(36)27(42-31)15-21-6-8-25(37-2)32(39-4)30(21)38-3/h5-8,13-15,35H,9-12,16-18H2,1-4H3 CC1=CC(=C(C2=C1C(=O)C(=CC3=C(C(=C(C=C3)OC)OC)OC)O2)CN4CCN(CC4)CC5=CC6=C(C=C5)OCO6)O 4.500 76394817;56686479 COCONUT:(CNP0466548);SUPERNATURAL:(SN0339992);PUBCHEM:(76394817 56686479) 3145730 575.240 529 8.813 731127640747910693 731117763249980222 5260 +1 1 0.708 0.708 -118.888 1.000 0.946 53.527 C16H18O7 [M + Na]+ C16H18NaO7+ QJQOJJLLKFDWNE InChI=1S/C16H18O7/c1-5-21-15(19)7-6-12-8-13(20-4)16(23-11(3)18)14(9-12)22-10(2)17/h6-9H,5H2,1-4H3 Ethyl 3-(3,4-diacetyloxy-5-methoxyphenyl)prop-2-enoate CCOC(=O)C=CC1=CC(=C(C(=C1)OC(=O)C)OC(=O)C)OC 2.000 90921909 PUBCHEM:(90921909);PUBMED:(null) 66 345.094 529 8.813 731127593071256848 731117763291923266 5261 +1 1 0.056 0.056 -219.414 0.925 0.932 37.233 C26H16O6 [M + K]+ C26H16KO6+ NPOSMYDPUKBGQL InChI=1S/C26H16O6/c27-15-5-8-17(9-6-15)30-18-10-12-22-24(14-18)31-23-13-16(28)7-11-21(23)26(22)20-4-2-1-3-19(20)25(29)32-26/h1-14,27-28H (3R)-3'-hydroxy-6'-(4-hydroxyphenoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)OC6=CC=C(C=C6)O 5.000 94004300;94004301;16760638 CHEBI:(190100);MESH:(16760638);PUBCHEM:(94004300 94004301 16760638);DSSTox:(DTXSID50587912);PUBMED 137438953574 463.056 529 8.814 731127600792970556 731117763329672006 5262 +1 1 0.018 0.018 -518.005 1.000 1.000 51.962 C17H20N2O7S [M + K]+ C17H20KN2O7S+ GODAQUILWGQLQK InChI=1S/C17H20N2O7S/c1-17(2)11(16(25)26)19-13(27-17)10(15(23)24)18-12(20)9(14(21)22)8-6-4-3-5-7-8/h3-7,9-11,13,19H,1-2H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26) (2R,4S)-2-[(R)-carboxy-[[(2S)-2-carboxy-2-phenylacetyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid CC1(C(NC(S1)C(C(=O)O)NC(=O)C(C2=CC=CC=C2)C(=O)O)C(=O)O)C -1.300 46942372;71463569 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(46942372 71463569) 16777218 435.062 529 8.815 731127894562024546 731117763371615050 5263 +1 1 0.068 0.068 -276.089 0.988 0.987 48.844 C17H15NO7 [M + H]+ C17H16NO7+ KKBXSMCXCADMDL InChI=1S/C17H15NO7/c1-24-15-9-10(8-14(18(22)23)16(15)25-2)7-13(17(20)21)11-3-5-12(19)6-4-11/h3-9,19H,1-2H3,(H,20,21) (Z)-3-(3,4-dimethoxy-5-nitrophenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid COC1=CC(=CC(=C1OC)[N+](=O)[O-])C=C(C2=CC=C(C=C2)O)C(=O)O 2.900 112720320 PUBCHEM:(112720320) 2 346.094 529 8.816 731127604903388487 731117763409363790 5264 +1 1 0.091 0.116 -314.640 0.996 0.991 73.138 C21H21ClO7 [M + K]+ C21H21ClKO7+ KRLUFPHVSFXHOK InChI=1S/C21H21ClO7/c1-3-4-5-6-11(23)16-12(24)7-9-14(20(16)27)19(26)15-10(18(9)25)8-13(29-2)17(22)21(15)28/h7-8,11,23-24,27-28H,3-6H2,1-2H3 (1'S)-6-O-Methyl-7-Chloroaverantin CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3C2=O)OC)Cl)O)O)O 5.000 60199737;72680652 COCONUT:(CNP0131042);SUPERNATURAL:(SN0193437);PUBCHEM:(60199737 72680652);LOTUS:(Q105145110);PUBMED 271581250 459.062 529 8.819 731128025730494396 731117763447112530 5265 +1 1 0.220 0.501 -122.245 1.000 1.000 113.615 C13H14O3 [M + H]+ C13H15O3+ WYZRFRHDHZZWIH InChI=1S/C13H14O3/c1-14-11-8-12(15-2)13(16-3)10-7-5-4-6-9(10)11/h4-8H,1-3H3 1,2,4-trimethoxynaphthalene COC1=CC(=C(C2=CC=CC=C21)OC)OC 3.100 6431119 COCONUT:(CNP0330800);SUPERNATURAL:(SN0423819);PUBCHEM:(6431119);DSSTox:(DTXSID50424030);LOTUS:(Q82236436);KNAPSACK:(WYZRFRHDHZZWIH-UHFFFAOYSA-N) 137710534674 219.102 529 8.820 731127609898804617 731117763484861270 5266 +1 2 0.209 0.209 -109.483 0.360 0.738 14.498 C15H22N5O11P [M + Na]+ C15H22N5NaO11P+ OTKILVSIHNCMGB InChI=1S/C15H22N5O11P/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(23)5(1-21)29-14)31-15-10(24)8(22)6(30-15)2-28-32(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,17,18)(H2,25,26,27) 2'-O-ribosyladenosine (phosphate) C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OC4C(C(C(O4)COP(=O)(O)O)O)O)N -3.820 14803780;66973679;3082280 MESH:(3082280);PUBCHEM:(14803780 66973679 3082280);PUBMED 70 502.093 529 8.820 731127643809752624 731117763522610010 5267 +1 1 0.059 0.059 -177.821 0.999 0.999 81.160 C19H15N3O6 [M + K]+ C19H15KN3O6+ RIBAIZHBFDMALB InChI=1S/C19H15N3O6/c1-27-18(23)15-16(12-7-6-10-14(11-12)22(25)26)20-21(17(15)19(24)28-2)13-8-4-3-5-9-13/h3-11H,1-2H3 Dimethyl 5-(3-nitrophenyl)-2-phenylpyrazole-3,4-dicarboxylate COC(=O)C1=C(N(N=C1C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3)C(=O)OC 3.400 71812471 PUBCHEM:(71812471) 2 420.059 529 8.820 731127700806149978 731117763564553054 5268 +1 1 0.196 0.196 -169.618 1.000 0.333 247.012 C22H24O6 [M + H]+ C22H25O6+ NURXSAWWSQDCDU InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3 12-methyl-8-(prop-2-en-1-yl)-11-(3,4,5-trimethoxyphenyl)-3,5,10-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-triene CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 4.600 162819450;122177529 COCONUT:(CNP0078794);SUPERNATURAL:(SN0255754);PUBCHEM:(162819450 122177529);LOTUS:(Q110178624);PUBMED:(null) 271581250 385.165 529 8.821 731127656719820371 731117763644244838 5270 +1 3 0.034 0.034 -307.250 0.040 0.060 31.687 C29H24N2O5 [M + Na]+ C29H24N2NaO5+ ZKBWOYYSLOVNAC InChI=1S/C29H24N2O5/c32-28(21-35-26-17-15-25(16-18-26)34-20-23-7-3-1-4-8-23)31-30-19-22-11-13-27(14-12-22)36-29(33)24-9-5-2-6-10-24/h1-19H,20-21H2,(H,31,32) [4-[[[2-(4-Phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate C1=CC=C(C=C1)COC2=CC=C(C=C2)OCC(=O)NN=CC3=CC=C(C=C3)OC(=O)C4=CC=CC=C4 5.700 9626525;5865863;3578216 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9626525 5865863 3578216) 67108866 503.159 529 8.821 731127666098284148 731117763681993578 5271 +1 3 0.021 0.021 -348.701 0.017 0.057 14.725 C23H33N5O3 [M + Na]+ C23H33N5NaO3+ ZOXQOEHEWQPMOY InChI=1S/C23H33N5O3/c1-18(29)25-9-7-20(8-10-25)27-16-23(17-27)15-26(13-21-14-31-12-11-28(21)23)22(30)24-19-5-3-2-4-6-19/h2-6,20-21H,7-17H2,1H3,(H,24,30) 1-(1-acetylpiperidin-4-yl)-N-phenyl-hexahydro-1'H-spiro[azetidine-3,6'-pyrazino[2,1-c][1,4]oxazine]-8'-carboxamide CC(=O)N1CCC(CC1)N2CC3(C2)CN(CC4N3CCOC4)C(=O)NC5=CC=CC=C5 0.400 129602571;162906998 COCONUT:(CNP0175462);SUPERNATURAL:(SN0476316);PUBCHEM:(129602571 162906998) 3145730 450.249 529 8.822 731127705277278078 731117763757491058 5273 +1 1 0.058 0.066 -213.301 1.000 0.333 91.271 C22H22O5 [M + H]+ C22H23O5+ DKIIIHOCLANERD InChI=1S/C22H22O5/c1-13(2)12-26-16-6-8-17-14(3)21(22(23)27-20(17)11-16)18-10-15(24-4)7-9-19(18)25-5/h6-11H,1,12H2,2-5H3 3-(2,5-dimethoxyphenyl)-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=C)C)C3=C(C=CC(=C3)OC)OC 4.600 4967337 COCONUT:(CNP0410109);SUPERNATURAL:(SN0068095);PUBCHEM:(4967337) 3145730 367.154 529 8.822 731127614042777002 731117763837182842 5275 +1 1 0.505 0.859 -29.716 1.000 0.500 208.969 C22H26O7 [M + H]+ C22H27O7+ HOCAAINDJYNCFZ InChI=1S/C22H26O7/c1-24-16-6-5-12(7-17(16)25-2)21-14-10-29-22(15(14)11-28-21)13-8-18(26-3)20(23)19(9-13)27-4/h5-9,14-15,21-23H,10-11H2,1-4H3 4-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC)OC 2.600 162997269;162997270 COCONUT:(CNP0270766);SUPERNATURAL:(SN0130874);PUBCHEM:(162997269 162997270);LOTUS:(Q105031173) 271581186 403.175 529 8.822 731128060639686905 731117763950429054 5276 +1 1 0.054 0.054 -357.480 0.999 0.832 79.082 C19H19Cl2NO4 [M + Na]+ C19H19Cl2NNaO4+ KDDHIANPFLSMEU InChI=1S/C19H19Cl2NO4/c20-15-8-9-17(16(21)11-15)25-10-4-7-19(24)26-13-18(23)22-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,22,23) 4-(2,4-Dichlorophenoxy)butanoic acid [2-oxo-2-[(phenylmethyl)amino]ethyl] ester C1=CC=C(C=C1)CNC(=O)COC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl 4.379 2098526 CHEBI:(105265);PUBCHEM:(2098526);PUBMED:(null) 98 418.059 529 8.823 731127728547276781 731117763988177794 5279 +1 1 0.147 0.147 -229.764 1.000 1.000 67.112 C35H38O15 [M + K]+ C35H38KO15+ FMKSNGNXTPMPQE InChI=1S/C35H38O15/c1-43-24-13-19(5-9-22(24)37)7-11-29(39)47-18-28-34(49-30(40)12-8-20-6-10-23(38)25(14-20)44-2)31(41)32(42)35(48-28)50-33-26(45-3)15-21(17-36)16-27(33)46-4/h5-16,28,31-32,34-38,41-42H,17-18H2,1-4H3 (4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate COC1=CC(=CC(=C1OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)OC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)OC)CO 2.800 163190973;162899562;162899563 COCONUT:(CNP0167418);SUPERNATURAL:(SN0089607);PUBCHEM:(163190973 162899562 162899563);LOTUS:(Q104997896) 271581186 737.186 529 8.823 731128183155307279 731117764025926534 5280 +1 1 0.028 0.028 -429.399 1.000 1.000 124.752 C31H36N2O11 [M + H]+ C31H37N2O11+ SPSWHMIYJDDMEN InChI=1S/C31H36N2O11/c1-42-17-10-19-25(21(11-17)43-31-30(41)29(40)27(38)22(13-35)44-31)28(39)24-18(26(19)37)8-14(9-20(24)36)7-15(3-2-6-34)16-4-5-23(32)33-12-16/h4-5,8-12,15,22-23,27,29-31,33-36,38,40-41H,2-3,6-7,13,32H2,1H3 COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CC(CCCO)C5=CNC(C=C5)N 0.900 163165659;163165660 COCONUT:(CNP0467581);SUPERNATURAL:(SN0352049);PUBCHEM:(163165659 163165660) 3145730 613.240 529 8.824 731128358460438574 731117764072063882 5281 +1 1 0.200 0.200 -291.010 0.999 1.000 73.809 C17H19NO5 [M - H2O + H]+ C17H18NO4+ RQRWFVHCUGQCCX InChI=1S/C17H19NO5/c1-20-12-6-7-13(15(10-12)22-3)18-17(19)11-5-8-14(21-2)16(9-11)23-4/h5-10H,1-4H3,(H,18,19) N-(2,4-dimethoxyphenyl)-3,4-dimethoxybenzamide COC1=CC(=C(C=C1)NC(=O)C2=CC(=C(C=C2)OC)OC)OC 2.600 902865 SUPERNATURAL:(SN0332651);PUBCHEM:(902865);DSSTox:(DTXSID501247448) 137440002050 300.123 529 8.825 731127617876370888 731117764109812622 5282 +1 1 -Infinity -Infinity -714.845 1.000 0.120 127.753 C17H18NO5 [M + H]+ C17H19NO5+ PABSGXIKWYOWPD InChI=1S/C17H18NO5/c1-11-10-18(14-7-5-4-6-12(11)14)15(19)9-8-13(16(20)22-2)17(21)23-3/h4-7,10H,8-9H2,1-3H3 CC1=CN(C2=CC=CC=C12)C(=O)CC[C](C(=O)OC)C(=O)OC 2.500 135033669 PUBCHEM:(135033669) 2 317.127 529 8.825 731127636645881371 731117764151755666 5283 +1 1 -Infinity -Infinity -161.021 1.000 1.000 208.656 C11H9O4 [M + H]+ C11H10O4+ RTDXPLNNZMRHIU InChI=1S/C11H9O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2,4-6H,7H2,1H3 COC(=O)C=C=C1C=C[C]2C(=C1)OCO2 0.400 102085508 PUBCHEM:(102085508) 2 206.058 530 8.825 731127662717675112 731117764189504406 5284 +1 1 0.080 0.080 -497.495 0.999 0.999 29.661 C39H36O12 [M + K]+ C39H36KO12+ PSNNVYMUJMAFMB InChI=1S/C39H36O12/c1-45-33-17-23(5-11-29(33)41)7-15-37(44)51-32-13-9-25(19-35(32)47-3)39-27-21-48-38(26(27)20-49-39)24-8-12-31(34(18-24)46-2)50-36(43)14-6-22-4-10-28(40)30(42)16-22/h4-19,26-27,38-42H,20-21H2,1-3H3 4-[4-(4-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate COC1=C(C=CC(=C1)C=CC(=O)OC2=C(C=C(C=C2)C3C4COC(C4CO3)C5=CC(=C(C=C5)OC(=O)C=CC6=CC(=C(C=C6)O)O)OC)OC)O 5.600 162974833;162974834;162974835 COCONUT:(CNP0246585);SUPERNATURAL:(SN0294051);PUBCHEM:(162974833 162974834 162974835) 3145730 735.185 530 8.825 731127685329168105 731117764311139234 5287 +1 1 0.063 0.063 -522.388 0.684 0.691 94.488 C22H39N5O6S [M + K]+ C22H39KN5O6S+ QSMMKHGHUJETEI InChI=1S/C22H39N5O6S/c1-12(2)10-16(25-15(5)28)21(32)24-13(3)19(30)23-14(4)20(31)26-17(22(33)11-34-22)8-9-18(29)27(6)7/h12-14,16-17,33H,8-11H2,1-7H3,(H,23,30)(H,24,32)(H,25,28)(H,26,31) (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(1S)-4-(dimethylamino)-1-[(2R)-2-hydroxythiiran-1-ium-2-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide CC(C)CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N(C)C)C1(CS1)O)NC(=O)C -0.300 9547963;9547964 PUBCHEMANNOTATIONBIO;PUBCHEM:(9547963 9547964) 16777218 540.223 530 8.825 731128172745044645 731117764231447450 5285 +1 3 0.066 0.066 -483.461 0.025 0.032 23.169 C28H37N5O10S2 [M + Na]+ C28H37N5NaO10S2+ MBCFXVZYMMCNLY InChI=1S/C28H37N5O10S2/c1-8-9-15(16-12-45-25(30-16)32-26(39)43-28(5,6)7)19(34)31-17-20(35)33-18(14(10-40-24(29)38)11-44-21(17)33)22(36)41-13-42-23(37)27(2,3)4/h9,12,17,21H,8,10-11,13H2,1-7H3,(H2,29,38)(H,31,34)(H,30,32,39) 2,2-dimethylpropanoyloxymethyl (6S,7R)-3-(carbamoyloxymethyl)-7-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CCC=C(C1=CSC(=N1)NC(=O)OC(C)(C)C)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C 3.350 9961378;145534144;10372273;54063079;88650595 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9961378 145534144 10372273 54063079 88650595) 67108866 690.187 530 8.825 731128927958845823 731117764269196190 5286 +1 2 0.064 0.094 -371.249 0.486 0.482 36.414 C27H39N9O10S2 [M + K]+ C27H39KN9O10S2+ DNQMLRJISDQKNR InChI=1S/C27H39N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h1-2,10-12,16-19,30H,3-9,13-15,28-29H2,(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46) (2S)-2-amino-5-[[(4R,15E,23R)-23-[[(4S)-4-amino-4-carboxybutanoyl]amino]-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentazacyclotetracosa-9,15,17,20-tetraen-4-yl]amino]-5-oxopentanoic acid C1CNCC=CC=NC(=O)C=NC(=O)C(CSSCC(C(=O)NCC(=O)N=C1)NC(=O)CCC(C(=O)O)N)NC(=O)CCC(C(=O)O)N -9.500 42626532 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(42626532) 16777218 752.187 530 8.825 731127850245007980 731117764348887974 5288 +1 1 0.014 0.014 -282.728 0.929 1.000 71.514 C14H20FN3O3 [M + Na]+ C14H20FN3NaO3+ CIBFWZYLIOAVCC InChI=1S/C14H20FN3O3/c1-5-21-13-12(15)8(2)9(7-16-13)11-6-10(14(19)20-4)17-18(11)3/h6,10,16-17H,5,7H2,1-4H3 Methyl 3-(6-ethoxy-5-fluoro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazole-5-carboxylate CCOC1=C(C(=C(CN1)C2=CC(NN2C)C(=O)OC)C)F 1.100 144864535 PUBCHEM:(144864535) 2 320.140 530 8.826 731127669109794452 731117764386636714 5289 +1 2 0.131 0.131 -171.592 0.188 0.229 49.781 C13H17F3N4O2 [M + K]+ C13H17F3KN4O2+ LTKXXZHGKZCCBL InChI=1S/C13H17F3N4O2/c1-10(21)18-4-2-5-19(8-7-18)12(22)9-20-6-3-11(17-20)13(14,15)16/h3,6H,2,4-5,7-9H2,1H3 1-(4-Acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone CC(=O)N1CCCN(CC1)C(=O)CN2C=CC(=N2)C(F)(F)F 0.400 51075302 PUBCHEM:(51075302) 2 357.093 530 8.826 731127646175340092 731117764462134194 5291 +1 3 0.022 0.022 -418.669 0.012 0.003 28.523 C12H18ClNO4 [M + H]+ C12H19ClNO4+ ISOLNHGTJDCQNQ InChI=1S/C12H18ClNO4/c1-6(2)8(15)12-10(17)18-11(12,3)7(4-5-13)9(16)14-12/h6-8,15H,4-5H2,1-3H3,(H,14,16) Antiprotealide CC(C)C(C12C(=O)OC1(C(C(=O)N2)CCCl)C)O 1.300 154592264;156566398;156566401;25024600;11173422;11254378;11565337;72771140 COCONUT:(CNP0283862);SUPERNATURAL:(SN0154235);MESH:(11173422);PUBCHEM:(154592264 156566398 156566401 25024600 11173422 11254378 11565337 72771140);LOTUS:(Q77373602);PUBMED;KNAPSACK:(ISOLNHGTJDCQNQ-UHFFFAOYSA-N) 271581270 276.100 530 8.826 731128177476219613 731117764424385454 5290 +1 2 0.040 0.040 -539.381 0.168 0.175 38.709 C40H35BrN6O4 [M + H]+ C40H36BrN6O4+ CARUWAKAMWYLJD InChI=1S/C40H35BrN6O4/c41-24-15-16-28-26(19-24)40(21-32-34(49)43-30(18-23-11-5-2-6-12-23)36(51)47(32)38(40)45-28)39-20-31-33(48)42-29(17-22-9-3-1-4-10-22)35(50)46(31)37(39)44-27-14-8-7-13-25(27)39/h1-16,19,29-32,37-38,44-45H,17-18,20-21H2,(H,42,48)(H,43,49) 4-benzyl-9-{4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-12-bromo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione C1C2C(=O)NC(C(=O)N2C3C1(C4=CC=CC=C4N3)C56CC7C(=O)NC(C(=O)N7C5NC8=C6C=C(C=C8)Br)CC9=CC=CC=C9)CC1=CC=CC=C1 5.900 101660748;85143733;10440010 COCONUT:(CNP0281655);SUPERNATURAL:(SN0040618);PUBCHEM:(101660748 85143733 10440010) 3145730 743.193 530 8.826 731128529768398098 731117764537631674 5293 +1 3 0.740 0.740 -207.559 0.058 0.089 52.996 C18H21ClO5 [M + H]+ C18H22ClO5+ YMXFXCLZQAQAGG InChI=1S/C18H21ClO5/c1-12(14(11-21-2)18(20)24-5)16(22-3)9-7-13-6-8-15(19)17(10-13)23-4/h6-11H,1-5H3 9-Methoxystrobilurin B CC(=C(C=CC1=CC(=C(C=C1)Cl)OC)OC)C(=COC)C(=O)OC 4.200 75149421;101516515;46210467 COCONUT:(CNP0167958);SUPERNATURAL:(SN0454765);PUBCHEM:(75149421 101516515 46210467);LOTUS:(Q77310221 Q105350795 Q105350796 Q104201860);PUBMED:(null) 271581250 353.116 530 8.826 731128422541015595 731117764579574718 5294 +1 2 0.015 0.015 -271.602 0.037 0.035 48.182 C15H31NO7 [M + H]+ C15H32NO7+ PBWLVPPLXJCLBC InChI=1S/C15H31NO7/c1-15(2,3)23-14(18)16-4-6-19-8-10-21-12-13-22-11-9-20-7-5-17/h17H,4-13H2,1-3H3,(H,16,18) N-Boc-PEG5-alcohol CC(C)(C)OC(=O)NCCOCCOCCOCCOCCO -0.300 77078283 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(77078283) 67108866 338.216 530 8.826 731127855391419032 731117764617323458 5295 +1 1 0.070 0.070 -323.659 0.857 0.947 35.807 C32H41NO11 [M + K]+ C32H41KNO11+ DGRGGRMNHAAVMN InChI=1S/C32H41NO11/c1-15(34)44-32-20-17(12-30(38,27(42-5)25(32)36)26(20)43-28(37)16-9-7-6-8-10-16)31-19(40-3)11-18(35)29(14-39-2)13-33-24(31)21(32)22(41-4)23(29)31/h6-10,13,17-27,35-36,38H,11-12,14H2,1-5H3 8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl benzoate CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N=C7)OC)COC)O)OC -1.100 101945916;20056150;73657282 COCONUT:(CNP0167309);SUPERNATURAL:(SN0065268);PUBCHEM:(101945916 20056150 73657282);LOTUS:(Q104979176) 271581186 654.234 530 8.827 731127826886928772 731117764738958286 5298 +1 1 0.110 0.110 -286.912 1.000 1.000 46.392 C17H19NO5 [M + K]+ C17H19KNO5+ LUPVYLXDMAVPDR InChI=1S/C17H19NO5/c1-11(2)16(17(20)21)18-15(19)6-4-3-5-12-7-8-13-14(9-12)23-10-22-13/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21) Piperoyl-L-Valine CC(C)C(C(=O)O)NC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.000 49863304;44149074;24847652 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(49863304 44149074 24847652);PUBMED:(null) 67108930 356.090 530 8.827 731127673572533932 731117764818650070 5300 +1 1 0.717 0.717 -62.979 1.000 1.000 165.237 C22H28O7 [M + H]+ C22H29O7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 405.192 530 8.827 731128446394022599 731117764780901330 5299 +1 1 0.061 0.061 -173.122 1.000 1.000 131.265 C9H13FN2O2 [M + Na]+ C9H13FN2NaO2+ FXYCZYJOFNUHOI InChI=1S/C9H13FN2O2/c1-12(14-3)8-5-9(13-2)6(10)4-7(8)11/h4-5H,11H2,1-3H3 4-fluoro-1-N,5-dimethoxy-1-N-methylbenzene-1,2-diamine CN(C1=CC(=C(C=C1N)F)OC)OC 1.500 63599240 PUBCHEM:(63599240) 2 223.086 530 8.827 731127830569527728 731117764860593114 5301 +1 1 0.122 0.122 -225.957 1.000 0.997 36.816 C18H28N2O4 [M + H]+ C18H29N2O4+ WZYWQNAHTWJGQZ InChI=1S/C18H28N2O4/c1-17(2,3)19-15(21)11-23-13-7-9-14(10-8-13)24-12-16(22)20-18(4,5)6/h7-10H,11-12H2,1-6H3,(H,19,21)(H,20,22) Acetamide, 2,2'-(1,4-phenylenebis(oxy))bis(N-(1,1-dimethylethyl)- CC(C)(C)NC(=O)COC1=CC=C(C=C1)OCC(=O)NC(C)(C)C 2.500 218936 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(218936);DSSTox:(DTXSID10194282) 137506062338 337.213 530 8.828 731127670267422368 731117764982227942 5304 +1 1 0.915 0.915 -178.262 0.999 0.998 117.022 C25H33N7O5 [M + H]+ C25H34N7O5+ LSEKRDLJWWFSSS InChI=1S/C25H33N7O5/c1-16(33)29-22(15-18-9-11-19(34)12-10-18)25(37)30-20(8-5-13-28-32-27)24(36)31-21(23(26)35)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-22,34H,5,8,13-15H2,1H3,(H2,26,35)(H2,27,28)(H,29,33)(H,30,37)(H,31,36) Ac-DL-Tyr-D-Orn(Unk)-DL-Phe-NH2 CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=NN)C(=O)NC(CC2=CC=CC=C2)C(=O)N 1.654 129215767 PUBCHEM:(129215767) 2 512.264 530 8.828 731127869941459782 731117764902536158 5302 +1 1 0.845 0.965 -104.947 0.999 0.965 43.182 C17H19NO5 [M + Na]+ C17H19NNaO5+ VABYUUZNAVQNPG InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 Piplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O 2.100 637858;643764;442653 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030341);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637858);SUPERNATURAL:(SN0384788);MESH:(637858);PUBCHEM:(637858 643764 442653);GNPS:(CCMSLIB00000085410);COCONUT:(CNP0375642);CHEBI:(8241 92424);KEGG:(C10166);DSSTox:(DTXSID801029762);LOTUS:(Q7197361 Q27164161 Q105282615);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VABYUUZNAVQNPG-UHFFFAOYSA-N) 137832173950 340.116 530 8.828 731127872529345375 731117764944479202 5303 +1 1 0.262 0.262 -146.242 1.000 1.000 294.137 C12H12O4 [M + H]+ C12H13O4+ KVRKWGMQOATVAE InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3 7,8-dimethoxy-4-methyl-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2OC)OC 1.800 390797 COCONUT:(CNP0345179);PUBCHEM:(390797);PUBMED:(null) 2097218 221.081 530 8.828 731127677615843016 731117765150000118 5308 +1 1 0.052 0.052 -252.392 1.000 1.000 88.978 C14H19F3N2O3 [M + H]+ C14H20F3N2O3+ LEAFPCHQLYMKSH InChI=1S/C14H19F3N2O3/c1-3-21-10-5-6-12(22-4-2)11(7-10)18-8-13(20)19-9-14(15,16)17/h5-7,18H,3-4,8-9H2,1-2H3,(H,19,20) 2-(2,5-diethoxyanilino)-N-(2,2,2-trifluoroethyl)acetamide CCOC1=CC(=C(C=C1)OCC)NCC(=O)NCC(F)(F)F 3.000 45799019 PUBCHEM:(45799019) 2 321.142 530 8.829 731127892775251006 731117765191943162 5309 +1 1 0.082 0.092 -317.609 1.000 1.000 145.968 C27H26O6 [M + H]+ C27H27O6+ KSASGEDCUMBJKG InChI=1S/C27H26O6/c1-16-6-7-17(2)19(10-16)15-32-20-8-9-21-22(14-20)33-23(26(21)28)11-18-12-24(29-3)27(31-5)25(13-18)30-4/h6-14H,15H2,1-5H3 6-[(2,5-dimethylphenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one CC1=CC(=C(C=C1)C)COC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 5.700 1805947;3704117 COCONUT:(CNP0379342);SUPERNATURAL:(SN0193864);PUBCHEM:(1805947 3704117) 3145730 447.181 530 8.829 731127922298957032 731117765271634946 5311 +1 1 0.040 0.040 -333.623 1.000 1.000 42.970 C16H21NO4 [M + H]+ C16H22NO4+ NJRONXOELMBCSE InChI=1S/C16H21NO4/c1-2-20-15(18)14-9-6-10-17(11-14)16(19)21-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3 1-Benzyl 3-ethyl piperidine-1,3-dicarboxylate CCOC(=O)C1CCCN(C1)C(=O)OCC2=CC=CC=C2 2.300 17999271;16091193;40634406 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17999271 16091193 40634406);DSSTox:(DTXSID20654529 DTXSID30592327 DTXSID50582129) 137506062338 292.155 530 8.829 731127678312097491 731117765313577990 5312 +1 1 0.017 0.017 -374.811 1.000 1.000 69.683 C16H21NO4 [M + K]+ C16H21KNO4+ STOSCTZEMODUNK InChI=1S/C16H21NO4/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12/h5-10,13H,1,11H2,2-4H3,(H,17,19) (S)-2-(tert-Butoxycarbonylamino)-3-butenoic acid benzyl ester CC(C)(C)OC(=O)NC(C=C)C(=O)OCC1=CC=CC=C1 3.200 129320225;11300784;72790463 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(129320225 11300784 72790463) 67108866 330.111 530 8.829 731127679729772254 731117765351326730 5313 +1 1 0.005 0.005 -335.870 0.040 0.136 8.001 C26H40N2O18 [M + K]+ C26H40KN2O18+ GNJXVFXIDHCCKR InChI=1S/C26H40N2O18/c1-19(29)39-15-43-23(33)11-27(12-24(34)44-16-40-20(2)30)5-7-37-9-10-38-8-6-28(13-25(35)45-17-41-21(3)31)14-26(36)46-18-42-22(4)32/h5-18H2,1-4H3 EGTA acetoxymethyl ester CC(=O)OCOC(=O)CN(CCOCCOCCN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C -0.400 121907 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(121907);MESH:(121907);PUBCHEM:(121907);DSSTox:(DTXSID00244144);PUBMED:(null) 137459925062 707.189 530 8.830 731128536202460536 731117765389075470 5314 +1 1 0.052 0.148 -89.399 1.000 0.998 118.245 C8H13N3O3 [M + Na]+ C8H13N3NaO3+ WEDLXAWZDSHENB InChI=1S/C8H13N3O3/c1-3-14-5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3 Imidazole, 1-(ethoxyethyl)-2-methyl-5-nitro- CCOCCN1C(=NC=C1[N+](=O)[O-])C 1.491 209345 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(209345);DSSTox:(DTXSID30173438) 137506062338 222.085 530 8.830 731127687153690356 731117765431018514 5315 +1 1 0.161 0.161 -280.347 1.000 1.000 72.382 C16H21NO4 [M + Na]+ C16H21NNaO4+ FRGQLOUOISJEOS InChI=1S/C16H21NO4/c1-10(2)8-17-16(18)6-12-4-3-11-5-14-15(20-9-19-14)7-13(11)21-12/h5,7,10,12H,3-4,6,8-9H2,1-2H3,(H,17,18) N-(2-methylpropyl)-2-{4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,7-trien-11-yl}acetamide CC(C)CNC(=O)CC1CCC2=CC3=C(C=C2O1)OCO3 2.700 162419984;10827428;132601051 COCONUT:(CNP0312440);SUPERNATURAL:(SN0093428);MESH:(10827428);PUBCHEM:(162419984 10827428 132601051);LOTUS:(Q111267538);PUBMED:(null) 271581254 314.137 530 8.830 731127689510889227 731117765506515994 5317 +1 1 0.477 0.477 -129.553 0.998 0.992 37.029 C18H19NO4 [M + Na]+ C18H19NNaO4+ OQAQLARGRIIKCB InChI=1S/C18H19NO4/c1-2-23-18(22)16(20)15(13-9-5-3-6-10-13)19-17(21)14-11-7-4-8-12-14/h3-12,15-16,20H,2H2,1H3,(H,19,21) ethyl (3R)-3-benzamido-2-hydroxy-3-phenylpropanoate CCOC(=O)C(C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O 2.400 21968355;9861590;9883276;101953621;15198452;15198453;54163478;59918721;11609332 PUBCHEM:(21968355 9861590 9883276 101953621 15198452 15198453 54163478 59918721 11609332);PUBMED:(null) 66 336.121 530 8.830 731127690119063318 731117765544264734 5318 +1 1 0.665 0.665 -102.584 1.000 1.000 48.529 C22H28O6 [M + Na]+ C22H28NaO6+ INGQOQQCQKLKSZ InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3 4-{2-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]propyl}-2,6-dimethoxyphenol CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC 4.800 101173826;163188160;163195114;162900785;162900786 COCONUT:(CNP0168813);SUPERNATURAL:(SN0150136);PUBCHEM:(101173826 163188160 163195114 162900785 162900786);LOTUS:(Q105116191 Q105116193) 271581186 411.179 530 8.831 731127692778252064 731117765619762214 5320 +1 1 0.190 0.190 -184.251 0.999 0.978 12.968 C18H19NO4 [M + K]+ C18H19KNO4+ OQAQLARGRIIKCB InChI=1S/C18H19NO4/c1-2-23-18(22)16(20)15(13-9-5-3-6-10-13)19-17(21)14-11-7-4-8-12-14/h3-12,15-16,20H,2H2,1H3,(H,19,21) ethyl (3R)-3-benzamido-2-hydroxy-3-phenylpropanoate CCOC(=O)C(C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O 2.400 21968355;9861590;9883276;101953621;15198452;15198453;54163478;59918721;11609332 PUBCHEM:(21968355 9861590 9883276 101953621 15198452 15198453 54163478 59918721 11609332);PUBMED:(null) 66 352.095 530 8.831 731127858327431878 731117765582013474 5319 +1 1 0.126 0.126 -106.805 1.000 1.000 193.493 C22H28O6 [M + H]+ C22H29O6+ INGQOQQCQKLKSZ InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3 4-{2-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]propyl}-2,6-dimethoxyphenol CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC 4.800 101173826;163188160;163195114;162900785;162900786 COCONUT:(CNP0168813);SUPERNATURAL:(SN0150136);PUBCHEM:(101173826 163188160 163195114 162900785 162900786);LOTUS:(Q105116191 Q105116193) 271581186 389.197 530 8.832 731127706535569287 731117765657510954 5321 +1 3 0.253 0.253 -344.901 0.011 0.013 25.060 C33H32N6O2 [M + Na]+ C33H32N6NaO2+ PJSLVCLEGMNPFJ InChI=1S/C33H32N6O2/c40-33(41)28-18-26(20-38(22-29-9-1-5-13-34-29)23-30-10-2-6-14-35-30)17-27(19-28)21-39(24-31-11-3-7-15-36-31)25-32-12-4-8-16-37-32/h1-19H,20-25H2,(H,40,41) 3,5-Bis[bis(2-pyridinylmethyl)aminomethyl]benzoic acid C1=CC=NC(=C1)CN(CC2=CC=CC=N2)CC3=CC(=CC(=C3)C(=O)O)CN(CC4=CC=CC=N4)CC5=CC=CC=N5 0.700 66690508 MESH:(66690508);PUBCHEM:(66690508);PUBMED 70 567.249 530 8.832 731127694116235064 731117765699453998 5322 +1 1 0.031 0.031 -410.587 1.000 1.000 163.287 C24H35NO6 [M + H]+ C24H36NO6+ VOXUPDHYBHIXPH InChI=1S/C24H35NO6/c1-11(26)31-19-17-21-24(15(29-4)6-7-22(2,10-25-21)20(19)24)13-8-12-14(28-3)9-23(17,30-5)16(13)18(12)27/h10,12-21,27H,6-9H2,1-5H3 Peregrinine CC(=O)OC1C2C3C4(C1C(CCC4OC)(C=N3)C)C5CC6C(CC2(C5C6O)OC)OC 0.400 163106323;163106324;101929537 COCONUT:(CNP0426291);SUPERNATURAL:(SN0396175);PUBCHEM:(163106323 163106324 101929537);LOTUS:(Q105290517);KNAPSACK:(VOXUPDHYBHIXPH-UHFFFAOYSA-N) 271581202 434.255 530 8.832 731127703129794405 731117765787534390 5324 +1 1 0.518 0.518 -147.878 1.000 0.999 74.011 C20H19NO4 [M + H]+ C20H20NO4+ NCIFLTPONKQCHY InChI=1S/C20H19NO4/c1-2-11-23-17-7-3-15(4-8-17)6-10-20(22)21-13-16-5-9-18-19(12-16)25-14-24-18/h2-10,12H,1,11,13-14H2,(H,21,22) (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide C=CCOC1=CC=C(C=C1)C=CC(=O)NCC2=CC3=C(C=C2)OCO3 3.500 9314582 PUBCHEM:(9314582) 2 338.139 530 8.833 731128538064731535 731117765825283130 5325 +1 1 0.967 0.993 -9.266 1.000 1.000 105.239 C17H19NO5 [M + H]+ C17H20NO5+ VABYUUZNAVQNPG InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 Piplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O 2.100 637858;643764;442653 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030341);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637858);SUPERNATURAL:(SN0384788);MESH:(637858);PUBCHEM:(637858 643764 442653);GNPS:(CCMSLIB00000085410);COCONUT:(CNP0375642);CHEBI:(8241 92424);KEGG:(C10166);DSSTox:(DTXSID801029762);LOTUS:(Q7197361 Q27164161 Q105282615);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VABYUUZNAVQNPG-UHFFFAOYSA-N) 137832173950 318.134 530 8.835 731127704752990065 731117765871420478 5326 +1 1 0.459 0.459 -160.497 1.000 1.000 72.634 C18H19NO5 [M + H]+ C18H20NO5+ RATGTSFPRZAPTD InChI=1S/C18H19NO5/c20-17(21)11-14(18(22)19-8-2-1-3-9-19)6-4-13-5-7-15-16(10-13)24-12-23-15/h4-7,10-11H,1-3,8-9,12H2,(H,20,21) (2Z)-5-(1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)penta-2,4-dienoic acid C1CCN(CC1)C(=O)C(=CC(=O)O)C=CC2=CC3=C(C=C2)OCO3 2.400 88779138 PUBCHEM:(88779138) 2 330.134 530 8.835 731127707839997853 731117765913363522 5327 +1 2 0.087 0.087 -167.350 0.093 0.171 12.585 C22H28O6 [M + K]+ C22H28KO6+ YPPQLGPCXICENU InChI=1S/C22H28O6/c1-9-15(25-7)18(23)20-13(5)11(3)17-12(4)14(6)21(28-22(17)27-20)19(24)16(10-2)26-8/h9-10,20-21H,1-8H3 Biscopyran CC=C(C(=O)C1C(=C(C2=C(O1)OC(C(=C2C)C)C(=O)C(=CC)OC)C)C)OC 2.800 139585310;11463380;72971302 COCONUT:(CNP0103189);SUPERNATURAL:(SN0456875);MESH:(11463380);PUBCHEM:(139585310 11463380 72971302);LOTUS:(Q77420014);PUBMED:(null);KNAPSACK:(YPPQLGPCXICENU-UHFFFAOYSA-N) 271581270 427.153 530 8.837 731127707290544020 731117765955306566 5328 +1 1 0.283 0.283 -310.044 1.000 1.000 180.471 C15H19NO4 [M + Na]+ C15H19NNaO4+ GROWANOZUCHFOI InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17) 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2 2.700 85158775;10492770 COCONUT:(CNP0288099);SUPERNATURAL:(SN0113511);PUBCHEM:(85158775 10492770) 3145730 300.122 530 8.838 731127714190174132 731117765993055306 5329 +1 1 0.348 0.348 -123.293 1.000 1.000 184.140 C18H23NO3 [M + H]+ C18H24NO3+ MRUXVACSRPRMSN InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20) 7-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide CC(C)CNC(=O)C=CCCC=CC1=CC2=C(C=C1)OCO2 4.020 15596445;73198836 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0401321);HMDB:(HMDB0032654);CHEBI:(141546);SUPERNATURAL:(SN0233708);FooDB:(FDB010604);PUBCHEM:(15596445 73198836);DSSTox:(DTXSID901318594);LOTUS:(Q76506752);PUBCHEMANNOTATIONDRUG:(null) 138297737258 302.176 530 8.838 731127727100241890 731117766034998350 5330 +1 1 0.009 0.009 -456.417 1.000 1.000 40.194 C20H26N2O4 [M + H]+ C20H27N2O4+ NIRVHZNUHZZNLT InChI=1S/C20H26N2O4/c1-19(2,21-17(23)15-6-4-12-25-15)14-8-10-20(3,11-9-14)22-18(24)16-7-5-13-26-16/h4-7,12-14H,8-11H2,1-3H3,(H,21,23)(H,22,24) 1,8-Bis(2-furancarboxamido)-p-menthane CC1(CCC(CC1)C(C)(C)NC(=O)C2=CC=CO2)NC(=O)C3=CC=CO3 3.300 129865315 TeroMol:(TKC084751);PUBCHEM:(129865315) 8388610 359.197 530 8.838 731128447148997330 731117766076941394 5331 +1 1 0.041 0.041 -403.531 1.000 1.000 60.243 C25H36N2O2 [M + H]+ C25H37N2O2+ FHDAHQFLZOYWQM InChI=1S/C25H36N2O2/c1-17(15-27-12-11-26-16-27)21-8-9-22-20(5-4-10-25(21,22)3)7-6-19-13-23(28)18(2)24(29)14-19/h6-7,11-12,16-17,21-24,28-29H,2,4-5,8-10,13-15H2,1,3H3 (1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-1-imidazol-1-ylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol CC(CN1C=CN=C1)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C 3.300 101563630;70702116;57330165 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(101563630 70702116 57330165);PUBMED:(null) 16777282 397.286 530 8.840 731127711581317032 731117766114690134 5332 +1 1 0.208 0.208 -114.472 1.000 1.000 211.205 C11H14O4 [M + H]+ C11H15O4+ JFWTZKQUFCDLNG InChI=1S/C11H14O4/c1-7(12)4-8-5-9(14-2)11(13)10(6-8)15-3/h5-6,13H,4H2,1-3H3 1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one CC(=O)CC1=CC(=C(C(=C1)OC)O)OC 1.100 177043 COCONUT:(CNP0272972);SUPERNATURAL:(SN0164387);PUBCHEM:(177043);DSSTox:(DTXSID5075076);PUBMED:(null) 137442099266 211.097 530 8.841 731127717637892031 731117766152438874 5333 +1 1 0.127 0.337 -260.090 1.000 0.769 144.660 C15H17NO3 [M + Na]+ C15H17NNaO3+ FIYPWHVEWHNSQJ InChI=1S/C15H17NO3/c1-8(17)12-10(7-9-13(12)15(9,2)3)16-14(18)11-5-4-6-19-11/h4-6,9,13H,7H2,1-3H3,(H,16,18) N-{2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl}furan-2-carboxamide CC(=O)C1=C(CC2C1C2(C)C)NC(=O)C3=CC=CO3 2.300 124547396;904873;3812884 COCONUT:(CNP0368914);SUPERNATURAL:(SN0087027);PUBCHEM:(124547396 904873 3812884) 3145730 282.111 530 8.842 731128448210156253 731117766190187614 5334 +1 1 0.041 0.041 -221.319 1.000 1.000 54.558 C12H19F3N2O2 [M + H]+ C12H20F3N2O2+ UHBOSVRRVRIRSX InChI=1S/C12H19F3N2O2/c1-8(11(2,3)4)7-9(18)16-5-6-17-10(19)12(13,14)15/h7H,5-6H2,1-4H3,(H,16,18)(H,17,19) (E)-3,4,4-trimethyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-2-enamide CC(=CC(=O)NCCNC(=O)C(F)(F)F)C(C)(C)C 2.700 108932641 PUBCHEM:(108932641) 2 281.147 531 8.844 731127722985629642 731117766265685094 5336 +1 1 0.830 0.830 -80.931 0.999 0.883 57.681 C14H15NO3 [M + H]+ C14H16NO3+ SXFYVDPKNPGHKJ InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2 (E)-3-(1,3-Benzodioxol-5-Yl)-1-Pyrrolidin-1-Ylprop-2-En-1-One C1CCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.377 694733;694735 COCONUT:(CNP0322667);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0357767);PUBCHEM:(694733 694735);LOTUS:(Q105263096 Q105263095);PUBMED:(null) 338690114 246.113 531 8.844 731127730845755406 731117766227936354 5335 +1 1 0.031 0.031 -230.619 1.000 0.999 48.208 C15H19NO4 [M + K]+ C15H19KNO4+ RVLLWYWWNPTYNP InChI=1S/C15H19NO4/c1-2-18-9-15(17)16-6-5-12(8-16)11-3-4-13-14(7-11)20-10-19-13/h3-4,7,12H,2,5-6,8-10H2,1H3 1-(3-(Benzo[d][1,3]dioxol-5-yl)pyrrolidin-1-yl)-2-ethoxyethanone CCOCC(=O)N1CCC(C1)C2=CC3=C(C=C2)OCO3 1.700 92124035 PUBCHEM:(92124035) 2 316.095 531 8.844 731127734247335972 731117766307628138 5337 +1 1 0.785 0.785 -69.823 1.000 1.000 218.462 C22H28O6 [M - H2O + H]+ C22H27O5+ AGYZMBXYRZJNNA InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3 4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C 4.000 163044947;163044948;76317427;131751451 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0326872);HMDB:(HMDB0033540);CHEBI:(175947);SUPERNATURAL:(SN0005371);FooDB:(FDB011600);PUBCHEM:(163044947 163044948 76317427 131751451);LOTUS:(Q104912107 Q110198717);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783850 371.186 531 8.845 731127745123166289 731117766383125618 5339 +1 1 0.376 0.376 -89.605 1.000 1.000 97.569 C11H8O4 [M + H]+ C11H9O4+ ILFXSWVYDSZVBC InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 6-methoxy-4-oxo-4H-chromene-3-carbaldehyde COC1=CC2=C(C=C1)OC=C(C2=O)C=O 1.200 688879 COCONUT:(CNP0193117);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0148595);PUBCHEM:(688879);DSSTox:(DTXSID30350989);PUBMED:(null) 137509208130 205.050 531 8.845 731128285617960387 731117766425068662 5340 +1 1 0.308 0.308 -189.331 1.000 1.000 75.808 C15H19NO4 [M + H]+ C15H20NO4+ GROWANOZUCHFOI InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17) 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2 2.700 85158775;10492770 COCONUT:(CNP0288099);SUPERNATURAL:(SN0113511);PUBCHEM:(85158775 10492770) 3145730 278.139 531 8.846 731128286238717390 731117766462817402 5341 +1 1 -Infinity -Infinity -283.986 1.000 0.995 55.246 C11H23N2O4S [M + H]+ C11H24N2O4S+ LKBXTQLGHGKWIL InChI=1S/C11H23N2O4S/c1-13(2)4-6-18-5-3-10(17)12-11(7-14,8-15)9-16/h3,14-16H,4-9H2,1-2H3,(H,12,17) CN(C)CCSC[CH]C(=O)NC(CO)(CO)CO -2.000 59866888 PUBCHEM:(59866888) 2 280.145 531 8.847 731128290516907502 731117766500566142 5342 +1 1 0.038 0.038 -510.791 1.000 0.997 45.145 C32H36N2O10 [M + H]+ C32H37N2O10+ RNSJVYIMABJRIN InChI=1S/C32H36N2O10/c1-42-17-10-19-25(21(11-17)43-31-30(41)29(40)27(38)22(14-35)44-31)28(39)24-18(26(19)37)8-15(9-20(24)36)12-32(6-2-3-7-32)16-4-5-23(33)34-13-16/h4-5,8-11,13,22-23,27,29-31,34-36,38,40-41H,2-3,6-7,12,14,33H2,1H3 COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CC5(CCCC5)C6=CNC(C=C6)N 2.800 163162675;163162676 COCONUT:(CNP0465704);SUPERNATURAL:(SN0330371);PUBCHEM:(163162675 163162676) 3145730 609.245 531 8.847 731127769328494756 731117766542509186 5343 +1 1 0.155 0.487 -93.601 1.000 0.500 180.480 C22H28O6 [M + H3N + H]+ C22H32NO6+ AGYZMBXYRZJNNA InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3 4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C 4.000 163044947;163044948;76317427;131751451 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0326872);HMDB:(HMDB0033540);CHEBI:(175947);SUPERNATURAL:(SN0005371);FooDB:(FDB011600);PUBCHEM:(163044947 163044948 76317427 131751451);LOTUS:(Q104912107 Q110198717);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783850 406.223 531 8.847 731128458020633317 731117766622200970 5345 +1 1 0.044 0.044 -667.405 1.000 0.995 56.016 C31H38N2O9 [M + H]+ C31H39N2O9+ BNCMOHQYULCICF InChI=1S/C31H38N2O9/c1-36-20-41-28-18-24(38-3)10-12-26(28)30(34)32-15-5-17-40-23-8-6-22(7-9-23)14-16-33-31(35)27-13-11-25(39-4)19-29(27)42-21-37-2/h6-13,18-19H,5,14-17,20-21H2,1-4H3,(H,32,34)(H,33,35) Benzamide, 4-methoxy-2-(methoxymethoxy)-N-(3-(4-(2-((4-methoxy-2-(methoxymethoxy)benzoyl)amino)ethyl)phenoxy)propyl)- COCOC1=C(C=CC(=C1)OC)C(=O)NCCCOC2=CC=C(C=C2)CCNC(=O)C3=C(C=C(C=C3)OC)OCOC 4.200 17747558 MESH:(17747558);PUBCHEM:(17747558);PUBMED 70 583.266 531 8.848 731127740824004678 731117766659949710 5346 +1 1 0.024 0.024 -388.045 0.997 0.997 45.863 C15H18N2O6S [M + K]+ C15H18KN2O6S+ PUJCFQUNEIBKJP InChI=1S/C15H18N2O6S/c1-11(2)23-15-8-7-14(18)16(15)24(21,22)10-9-12-3-5-13(6-4-12)17(19)20/h3-6,9-11,15H,7-8H2,1-2H3 1-(4-Nitrostyrenesulphonyl)-2-oxo-5-isopropoxypyrrolidine CC(C)OC1CCC(=O)N1S(=O)(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-] 2.000 6450622;3087425 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6450622 3087425) 67108866 393.051 531 8.848 731127769005533337 731117766802556050 5347 +1 1 0.030 0.030 -332.037 0.993 0.930 48.390 C16H13NO6S [M + H]+ C16H14NO6S+ KOODOTIAJCOLNB InChI=1S/C16H13NO6S/c1-17(2)24(21,22)10-4-6-14-12(8-10)15(18)11-7-9(16(19)20)3-5-13(11)23-14/h3-8H,1-2H3,(H,19,20) 7-Dimethylsulfamoylxanthone-2-carboxylic acid CN(C)S(=O)(=O)C1=CC2=C(C=C1)OC3=C(C2=O)C=C(C=C3)C(=O)O 1.888 20291895 MESH:(20291895);PUBCHEM:(20291895);DSSTox:(DTXSID20225718);PUBMED 137438953542 348.053 531 8.849 731127746184325212 731117766848693398 5348 +1 1 0.025 0.025 -609.229 1.000 1.000 55.723 C36H41N3O10 [M + K]+ C36H41KN3O10+ STCOVPMBMCTYKV InChI=1S/C36H41N3O10/c1-44-27-21-25(11-13-33(42)38-17-7-5-9-31(38)40)22-28(45-2)35(27)48-19-15-37-16-20-49-36-29(46-3)23-26(24-30(36)47-4)12-14-34(43)39-18-8-6-10-32(39)41/h5-6,9-14,21-24,37H,7-8,15-20H2,1-4H3 1-[(E)-3-[4-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethylamino]ethoxy]-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one COC1=CC(=CC(=C1OCCNCCOC2=C(C=C(C=C2OC)C=CC(=O)N3CCC=CC3=O)OC)OC)C=CC(=O)N4CCC=CC4=O 3.500 145983155 PUBCHEM:(145983155);PUBMED:(null) 66 714.243 531 8.849 731127809648339226 731117766886442138 5349 +1 1 0.996 0.998 -13.120 1.000 1.000 52.194 C15H17NO3 [M + H]+ C15H18NO3+ BLPUOQGPBJPXRL InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2 Ilepcimide C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.826 21580212;641115;54930 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0127219);HMDB:(HMDB0248485);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(54930 641115);CHEBI:(177671);SUPERNATURAL:(SN0028911);MESH:(54930 641115);PUBCHEM:(21580212 641115 54930);DSSTox:(DTXSID60865096);LOTUS:(Q104938087 Q23823893 Q5997605);PUBMED:(null) 137798615150 260.128 531 8.849 731127810214570288 731117766928385182 5350 +1 1 0.145 0.145 -248.009 1.000 0.997 36.159 C14H17NO3 [M + H]+ C14H18NO3+ FEWBZKVFSILBEN InChI=1S/C14H17NO3/c1-9(2)18-12-5-3-10(4-6-12)7-11-8-13(16)15-14(11)17/h3-6,9,11H,7-8H2,1-2H3,(H,15,16,17) 3-{[4-(propan-2-yloxy)phenyl]methyl}pyrrolidine-2,5-dione CC(C)OC1=CC=C(C=C1)CC2CC(=O)NC2=O 1.700 40470316;92211645;646428 COCONUT:(CNP0412074);SUPERNATURAL:(SN0083829);PUBCHEM:(40470316 92211645 646428);PUBMED:(null) 3145794 248.128 531 8.849 731127746368874599 731117766966133922 5351 +1 1 0.074 0.074 -207.012 0.996 0.980 61.125 C16H19ClO5 [M + K]+ C16H19ClKO5+ NPGGARRBXMKXRK InChI=1S/C16H19ClO5/c1-9(2)21-14-8-12(17)15(22-10(3)4)7-11(14)13(18)5-6-16(19)20/h5-10H,1-4H3,(H,19,20) (E)-4-[4-chloro-2,5-di(propan-2-yloxy)phenyl]-4-oxobut-2-enoic acid CC(C)OC1=CC(=C(C=C1C(=O)C=CC(=O)O)OC(C)C)Cl 3.500 82267982 PUBCHEM:(82267982) 2 365.056 531 8.850 731127834394733009 731117767008076966 5352 +1 1 0.320 0.320 -371.299 1.000 1.000 69.447 C30H34N2O6 [M + H]+ C30H35N2O6+ INAINLMJFHZGIO InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33) 4-(2-((4-Butylphenoxy)acetyl)carbohydrazonoyl)-2-ethoxyphenyl 4-ethoxybenzoate CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC 6.800 75088220;92217373;45055303 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(75088220 92217373 45055303) 67108866 519.250 531 8.853 731127751402039404 731117767045825706 5353 +1 1 0.091 0.091 -498.995 1.000 1.000 71.940 C28H30N2O6 [M + H]+ C28H31N2O6+ OJUQJRMKIBVBKV InChI=1S/C28H30N2O6/c1-5-34-26-16-20(6-15-25(26)36-28(32)22-9-11-23(33-4)12-10-22)17-29-30-27(31)18-35-24-13-7-21(8-14-24)19(2)3/h6-17,19H,5,18H2,1-4H3,(H,30,31) [2-Ethoxy-4-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate CCOC1=C(C=CC(=C1)C=NNC(=O)COC2=CC=C(C=C2)C(C)C)OC(=O)C3=CC=C(C=C3)OC 5.700 9637935;5934169;3828542 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9637935 5934169 3828542) 67108866 491.218 532 8.858 731127763733293187 731117767159071926 5356 +1 1 0.059 0.059 -505.486 1.000 0.998 50.933 C30H38N2O8 [M + H]+ C30H39N2O8+ BKKIEMHLCKCEHX InChI=1S/C30H38N2O8/c33-27(11-13-29(35)39-23-25-7-3-1-4-8-25)31-15-19-37-21-17-32(18-22-38-20-16-31)28(34)12-14-30(36)40-24-26-9-5-2-6-10-26/h1-10H,11-24H2 Dibenzyl 4,4'-(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(4-oxobutanoate) C1COCCN(CCOCCN1C(=O)CCC(=O)OCC2=CC=CC=C2)C(=O)CCC(=O)OCC3=CC=CC=C3 1.200 3952774 SUPERNATURAL:(SN0028007);PUBCHEM:(3952774) 1048578 555.271 532 8.861 731127766224709774 731117767201014970 5357 +1 1 0.863 0.990 -21.768 1.000 1.000 103.738 C19H23NO3 [M + H]+ C19H24NO3+ HFKLKVAMFMBFCX InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,6-dien-1-one C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 4.226 85101233;10041277 COCONUT:(CNP0326642);SUPERNATURAL:(SN0124145);MESH:(10041277);PUBCHEM:(85101233 10041277);LOTUS:(Q105027373 Q105027372);PUBMED:(null) 271581254 314.176 532 8.862 731127779487099085 731117767238763710 5358 +1 1 0.111 0.111 -236.093 0.978 0.907 53.236 C22H18N2O4 [M + Na]+ C22H18N2NaO4+ URROCBSFNUKVTR InChI=1S/C22H18N2O4/c25-21(24-27)15-14-16-8-4-6-12-19(16)23-22(26)18-11-5-7-13-20(18)28-17-9-2-1-3-10-17/h1-15,27H,(H,23,26)(H,24,25) N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide C1=CC=C(C=C1)OC2=CC=CC=C2C(=O)NC3=CC=CC=C3C=CC(=O)NO 3.500 122514056 PUBCHEMANNOTATIONBIO;PUBCHEM:(122514056) 16777218 397.117 532 8.863 731127772616829103 731117767280706754 5359 +1 1 0.106 0.106 -114.554 1.000 0.977 56.254 C14H13NO [M + H]+ C14H14NO+ GVOKLKZQHPLSAN InChI=1S/C14H13NO/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,16H N-phenyl-N-(2-phenylethenyl)hydroxylamine C1=CC=C(C=C1)C=CN(C2=CC=CC=C2)O 3.500 5705205;2750879 COCONUT:(CNP0045437);PUBCHEM:(5705205 2750879) 2097154 212.107 532 8.863 731127773103368378 731117767318455494 5360 +1 1 0.070 0.070 -200.649 1.000 0.993 110.642 C22H18N2O4 [M + H]+ C22H19N2O4+ SCYQIQINYUMLPD InChI=1S/C22H18N2O4/c25-19-15-7-5-13(23-21(27)11-1-2-11)9-17(15)20(26)18-10-14(6-8-16(18)19)24-22(28)12-3-4-12/h5-12H,1-4H2,(H,23,27)(H,24,28) 2,7-Bis(cyclopropanecarbonamido)anthraquinone C1CC1C(=O)NC2=CC3=C(C=C2)C(=O)C4=C(C3=O)C=C(C=C4)NC(=O)C5CC5 2.100 44243459 PUBCHEMANNOTATIONBIO;PUBCHEM:(44243459);PUBMED 16777282 375.135 532 8.865 731127822076062035 731117767360398538 5361 +1 2 0.079 0.079 -304.760 0.273 0.021 23.831 C18H19N5O2 [M + Na]+ C18H19N5NaO2+ HPDQBZCPEASACQ InChI=1S/C18H19N5O2/c1-10-6-11(2)21-13(7-10)9-20-17(24)15-8-14(22-18(19)23-15)16-5-4-12(3)25-16/h4-8H,9H2,1-3H3,(H,20,24)(H2,19,22,23) CC1=CC=C(O1)C2=CC(=NC(=N2)N)C(=O)NCC3=CC(=CC(=N3)C)C 1.900 44520978 PUBCHEMANNOTATIONBIO;PUBCHEM:(44520978);PUBMED 16777282 360.144 532 8.866 731127779126388933 731117767398147278 5362 +1 2 0.019 0.019 -414.921 0.453 0.855 142.562 C26H29N5O5 [M + H]+ C26H30N5O5+ JINYPRJLGGSEDA InChI=1S/C26H29N5O5/c1-34-22-13-19(14-23(35-2)24(22)36-3)28-25(32)17-8-7-11-21(12-17)31-16-20(15-27-31)30-26(33)29-18-9-5-4-6-10-18/h4-14,20,27H,15-16H2,1-3H3,(H,28,32)(H2,29,30,33) 3-[(4R)-4-(phenylcarbamoylamino)pyrazolidin-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide COC1=CC(=CC(=C1OC)OC)NC(=O)C2=CC(=CC=C2)N3CC(CN3)NC(=O)NC4=CC=CC=C4 3.100 25174102 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(25174102) 16777218 492.223 532 8.866 731127873179462515 731117767440090322 5363 +1 1 0.086 0.132 -250.718 1.000 1.000 249.650 C18H33NO3 [M + H]+ C18H34NO3+ XPLOWAHHERZGRC InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22) CCCCCCCCCCCCCC=CC(=O)NCC(=O)O 6.300 139936748;139292150 COCONUT:(CNP0474658);CHEBI:(181215);SUPERNATURAL:(SN0436488);PUBCHEM:(139936748 139292150) 3145762 312.254 532 8.869 731127780871219416 731117767477839062 5364 +1 1 0.073 0.073 -298.937 1.000 0.965 44.554 C22H18N2O3 [M + H]+ C22H19N2O3+ SSEFAIMFYUFFKX InChI=1S/C22H18N2O3/c1-14-5-3-4-6-18(14)21(25)23-16-9-12-20-19(13-16)24-22(27-20)15-7-10-17(26-2)11-8-15/h3-13H,1-2H3,(H,23,25) N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-methylbenzamide CC1=CC=CC=C1C(=O)NC2=CC3=C(C=C2)OC(=N3)C4=CC=C(C=C4)OC 4.600 1344203 SUPERNATURAL:(SN0353884);PUBCHEM:(1344203) 1048578 359.139 532 8.871 731130895544617629 731117767561725150 5366 +1 1 0.011 0.011 -377.546 0.998 0.914 23.683 C33H42N2O8 [M + Na]+ C33H42N2NaO8+ ANZDDOSYVXUYGY InChI=1S/C33H42N2O8/c1-23(2)21-26-9-13-28(14-10-26)34-32(38)42-19-17-40-30(36)8-6-7-25(5)22-27-11-15-29(16-12-27)35-33(39)43-20-18-41-31(37)24(3)4/h6,8-16,23,25H,3,7,17-22H2,1-2,4-5H3,(H,34,38)(H,35,39) 2-[[4-(2-methylpropyl)phenyl]carbamoyloxy]ethyl (E)-5-methyl-6-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]phenyl]hex-2-enoate CC(C)CC1=CC=C(C=C1)NC(=O)OCCOC(=O)C=CCC(C)CC2=CC=C(C=C2)NC(=O)OCCOC(=O)C(=C)C 6.900 156436518 PUBCHEM:(156436518) 2 617.284 532 8.871 731127829000858010 731117767599473890 5367 +1 1 0.238 0.238 -326.263 1.000 1.000 126.860 C18H23NO4 [M + H]+ C18H24NO4+ MXPFJCXEMHWAMM InChI=1S/C18H23NO4/c1-12(20)19-9-8-18(21)7-3-2-4-14(18)17(19)13-5-6-15-16(10-13)23-11-22-15/h5-6,10,14,17,21H,2-4,7-9,11H2,1H3 1-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]ethan-1-one CC(=O)N1CCC2(CCCCC2C1C3=CC4=C(C=C3)OCO4)O 2.000 127254120;6954019;5186739;124308904;124308908;907956;11875220 COCONUT:(CNP0049852);SUPERNATURAL:(SN0238121);PUBCHEM:(127254120 6954019 5186739 124308904 124308908 907956 11875220);PUBMED:(null) 3145794 318.170 532 8.873 731127836319918567 731117767645611238 5368 +1 2 0.056 0.056 -116.666 0.133 0.203 7.065 C18H13F3O2 [M + H]+ C18H14F3O2+ TXTRTORRJAKRGJ InChI=1S/C18H13F3O2/c19-15-10-14(11-16(20)18(15)21)13-8-6-12(7-9-13)4-2-1-3-5-17(22)23/h1-3,5-11H,4H2,(H,22,23) 6-[4-(3,4,5-Trifluorophenyl)phenyl]hexa-2,4-dienoic acid C1=CC(=CC=C1CC=CC=CC(=O)O)C2=CC(=C(C(=C2)F)F)F 4.700 88265553;54339281 PUBCHEM:(88265553 54339281) 2 319.095 533 8.877 731127834969352669 731117767687554282 5369 +1 1 0.062 0.062 -230.838 1.000 1.000 195.510 C16H23NO3 [M + H]+ C16H24NO3+ BKDPODVOOWQEGE InChI=1S/C16H23NO3/c1-2-5-14-6-3-4-7-16(14)20-13-15(18)12-17-8-10-19-11-9-17/h2-4,6-7,15,18H,1,5,8-13H2 1-(2-Allylphenoxy)-3-morpholinopropan-2-ol C=CCC1=CC=CC=C1OCC(CN2CCOCC2)O 1.916 6948651;6948652;5124166;833529;833530;2769774 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(6948651 6948652 5124166 833529 833530 2769774);PUBMED:(null) 16777282 278.176 533 8.878 731127840182872606 731117767725303022 5370 +1 1 0.058 0.058 -216.922 0.988 0.163 53.930 C22H20N2O3 [M + Na]+ C22H20N2NaO3+ QFWQNQGPBZRKJU InChI=1S/C22H20N2O3/c1-26-20-11-7-17(8-12-20)15-23-24-22(25)16-27-21-13-9-19(10-14-21)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,24,25) 2-(biphenyl-4-yloxy)-N'-[(E)-(4-methoxyphenyl)methylidene]acetohydrazide COC1=CC=C(C=C1)C=NNC(=O)COC2=CC=C(C=C2)C3=CC=CC=C3 4.500 9663738;5788988;3308030 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9663738 5788988 3308030) 67108866 383.137 533 8.880 731127854556752525 731117767767246066 5371 +1 1 0.383 0.383 -264.850 1.000 1.000 51.932 C18H23NO4 [M + Na]+ C18H23NNaO4+ AZNMXIXFMAWPME InChI=1S/C18H23NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3 5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one COC1=CC2=C(C=C1CCC=CC(=O)N3CCCCC3)OCO2 3.000 6441090;162986 COCONUT:(CNP0317241);SUPERNATURAL:(SN0019561);MESH:(6441090);PUBCHEM:(6441090 162986);LOTUS:(Q104921813 Q104921812);PUBMED:(null) 271581254 340.153 533 8.881 731127857773783738 731117767804994806 5372 +1 2 0.110 0.110 -347.493 0.020 0.494 47.879 C22H24N2O6 [M - H2O + H]+ C22H23N2O5+ FHOWGJFZCKFFKU InChI=1S/C22H24N2O6/c1-3-29-21(27)18(22(28)30-4-2)17(19(25)23-15-11-7-5-8-12-15)20(26)24-16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3,(H,23,25)(H,24,26) 1,3-diethyl 2-[bis(phenylcarbamoyl)methyl]propanedioate CCOC(=O)C(C(C(=O)NC1=CC=CC=C1)C(=O)NC2=CC=CC=C2)C(=O)OCC 3.900 162788381 COCONUT:(CNP0000207);SUPERNATURAL:(SN0085940);PUBCHEM:(162788381) 3145730 395.161 533 8.881 731127822856202591 731117767846937850 5373 +1 1 0.211 0.211 -295.762 1.000 1.000 60.837 C18H25NO5 [M + H]+ C18H26NO5+ BAZBPLVEWJXYSU InChI=1S/C18H25NO5/c1-5-14-12-19(8-9-24-14)17(20)7-6-13-10-15(21-2)18(23-4)16(11-13)22-3/h6-7,10-11,14H,5,8-9,12H2,1-4H3 Morpholine, 3-ethyl-4-(3,4,5-trimethoxycinnamoyl)- CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC 2.300 21116693;40572037;40572455;91174 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(21116693 40572037 40572455 91174);DSSTox:(DTXSID50947214) 137506062338 336.181 533 8.881 731127829390928293 731117767888880894 5374 +1 2 0.018 0.018 -210.219 0.041 0.039 22.479 C20H27O4P [M + K]+ C20H27KO4P+ ACWXEUJRGTXVOB InChI=1S/C20H27O4P/c1-4-5-14-25(19-12-8-6-10-17(19)23-15-21-2)20-13-9-7-11-18(20)24-16-22-3/h6-13H,4-5,14-16H2,1-3H3 Butyl-bis[2-(methoxymethoxy)phenyl]phosphane CCCCP(C1=CC=CC=C1OCOC)C2=CC=CC=C2OCOC 4.100 140023666 PUBCHEM:(140023666) 2 401.127 533 8.882 731127823682480495 731117767926629634 5375 +1 2 0.357 0.357 -275.735 0.166 0.025 13.357 C40H40N10O5 [M - H2O + Na]+ C40H38N10NaO4+ PGDQGJCBRKVCDS InChI=1S/C40H40N10O5/c1-25-30(11-6-16-41-25)36(51)42-17-7-19-44-39(54)35-23-33(48-50-35)28-14-12-26(13-15-28)29-21-31(40(55-2)46-24-29)37(52)43-18-8-20-45-38(53)34-22-32(47-49-34)27-9-4-3-5-10-27/h3-6,9-16,21-24H,7-8,17-20H2,1-2H3,(H,42,51)(H,43,52)(H,44,54)(H,45,53)(H,47,49)(H,48,50) 2-methoxy-5-[4-[5-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-3-carboxamide CC1=C(C=CC=N1)C(=O)NCCCNC(=O)C2=CC(=NN2)C3=CC=C(C=C3)C4=CC(=C(N=C4)OC)C(=O)NCCCNC(=O)C5=CC(=NN5)C6=CC=CC=C6 3.900 131991774 PUBCHEM:(131991774) 2 745.301 533 8.882 731128288432338400 731117767964378374 5376 +1 1 0.063 0.063 -337.409 1.000 0.986 48.815 C22H22N2O4 [M - H2O + H]+ C22H21N2O3+ JAWHCRQIVXIBNR InChI=1S/C22H22N2O4/c1-27-21(25)17-13-20(24-16-11-7-4-8-12-16)18(22(26)28-2)14-19(17)23-15-9-5-3-6-10-15/h3-12,23-24H,13-14H2,1-2H3 Dimethyl 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylate COC(=O)C1=C(CC(=C(C1)NC2=CC=CC=C2)C(=O)OC)NC3=CC=CC=C3 4.900 78610 NORMAN:(NS00031841);PUBCHEM:(78610);DSSTox:(DTXSID6063640) 137439215618 361.155 533 8.882 731127831836207547 731117768010515722 5377 +1 1 0.074 0.074 -319.685 0.939 0.760 42.894 C27H29N3O3 [M + H]+ C27H30N3O3+ RYQUZIKEQLQGCR InChI=1S/C27H29N3O3/c1-3-4-5-10-25(31)28-22-15-11-20(12-16-22)26(32)29-23-17-13-21(14-18-23)27(33)30-24-9-7-6-8-19(24)2/h6-9,11-18H,3-5,10H2,1-2H3,(H,28,31)(H,29,32)(H,30,33) 4-(hexanoylamino)-N-{4-[(2-methylphenyl)carbamoyl]phenyl}benzamide CCCCCC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3C 5.000 3517417 SUPERNATURAL:(SN0338840);PUBCHEM:(3517417) 1048578 444.229 533 8.883 731128295021590063 731117768052458766 5378 +1 1 0.050 0.050 -246.045 1.000 0.333 94.458 C22H20N2O4 [M + H]+ C22H21N2O4+ JRZCFDYNUTXOCW InChI=1S/C22H20N2O4/c1-27-19-9-5-3-7-17(19)23-21(25)15-11-13-16(14-12-15)22(26)24-18-8-4-6-10-20(18)28-2/h3-14H,1-2H3,(H,23,25)(H,24,26) N,N'-Bis(o-methoxyphenyl)terephthalamide COC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3OC 3.964 142075 SUPERNATURAL:(SN0173612);PUBCHEM:(142075);DSSTox:(DTXSID50957691) 137440002050 377.150 533 8.884 731127837418826237 731117768098596114 5379 +1 1 0.180 0.180 -266.349 0.975 0.973 44.480 C22H22N2O3 [M + Na]+ C22H22N2NaO3+ MZSZWGWXRBCJKJ InChI=1S/C22H22N2O3/c1-26-14-11-12-20(27-2)19(13-14)24-22(25)21-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)21/h3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H,24,25) N-(2,5-dimethoxyphenyl)-1,2,3,4-tetrahydro-9-acridinecarboxamide COC1=CC(=C(C=C1)OC)NC(=O)C2=C3CCCCC3=NC4=CC=CC=C42 4.200 24208958 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(24208958) 67108866 385.153 533 8.884 731127874102209406 731117768291534118 5384 +1 1 0.032 0.036 -341.566 0.716 0.721 78.342 C20H17F3N4O4 [M + Na]+ C20H17F3N4NaO4+ YIRAQEAGUHKGLT InChI=1S/C20H17F3N4O4/c1-31-14-10-11(6-8-24-14)7-9-25-18(29)15-16(28)19(30)27-17(26-15)12-2-4-13(5-3-12)20(21,22)23/h2-6,8,10,28H,7,9H2,1H3,(H,25,29)(H,26,27,30) 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide COC1=NC=CC(=C1)CCNC(=O)C2=C(C(=O)NC(=N2)C3=CC=C(C=C3)C(F)(F)F)O 2.900 164889291 PUBCHEMANNOTATIONBIO;PUBCHEM:(164889291) 16777218 457.109 533 8.885 731127915634207943 731117768333477162 5385 +1 1 0.171 0.171 -161.295 1.000 0.500 68.736 C14H17NO2 [M + H]+ C14H18NO2+ WVZSZJNNQOOXKG InChI=1S/C14H17NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h2-7,12H,1,8-11H2 1-[(E)-3-cyclohexa-2,5-dien-1-ylprop-2-enoyl]piperidin-4-one C1CN(CCC1=O)C(=O)C=CC2C=CCC=C2 1.300 145823012 PUBCHEM:(145823012) 2 232.134 533 8.885 731127872885861226 731117768371225902 5386 +1 1 0.065 0.065 -601.135 1.000 0.999 50.542 C33H38FN3O5 [M + H]+ C33H39FN3O5+ UZOOGOCMUARFDV InChI=1S/C33H38FN3O5/c1-33(17-24-18-35-28-5-3-2-4-27(24)28,31(40)36-26(16-29(38)39)15-19-6-8-25(34)9-7-19)37-32(41)42-30-22-11-20-10-21(13-22)14-23(30)12-20/h2-9,18,20-23,26,30,35H,10-17H2,1H3,(H,36,40)(H,37,41)(H,38,39) 3-[(2S)-2-{[(adamantan-2-yloxy)carbonyl]amino}-2-(1H-indol-3-ylmethyl)propanamido]-4-(4-fluorophenyl)butanoic acid CC(CC1=CNC2=CC=CC=C21)(C(=O)NC(CC3=CC=C(C=C3)F)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6 5.600 9916170;9916171;44457632 PUBCHEMANNOTATIONBIO:(null);MESH:(9916170 9916171 44457632);PUBCHEM:(9916170 9916171 44457632);PUBMED:(null) 16777286 576.287 533 8.885 731127876316801929 731117768413168946 5387 +1 1 -Infinity -Infinity -449.247 0.998 0.968 35.116 C33H44N10O10 [M + Na]+ C33H44N10NaO10+ SSRHTCVJARJLDY InChI=1S/C33H44N10O10/c1-16(38-19(4)45)28(47)40-25(10-21-12-34-14-36-21)31(50)41-24(9-20-5-7-23(46)8-6-20)30(49)39-17(2)29(48)43-27(18(3)44)32(51)42-26(33(52)53)11-22-13-35-15-37-22/h5-8,12-18,24-27,44,46H,9-11H2,1-4H3,(H,34,36)(H,35,37)(H,38,45)(H,39,49)(H,40,47)(H,41,50)(H,42,51)(H,43,48)(H,52,53) Ac-Ala-His-Tyr-Ala-Thr-His-OH CC(C(C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(C)NC(=O)C)O -1.600 45484471 PUBCHEM:(45484471);PUBMED:(null) 66 763.310 533 8.885 731127883304512460 731117768450917686 5388 +1 1 0.031 0.031 -323.656 1.000 0.979 47.252 C22H22N2O3 [M + H]+ C22H23N2O3+ OIECWUVIVYHSMW InChI=1S/C22H22N2O3/c1-22(2,3)16-8-6-15(7-9-16)20(25)23-17-10-12-18(13-11-17)24-21(26)19-5-4-14-27-19/h4-14H,1-3H3,(H,23,25)(H,24,26) N-[4-[[(4-tert-butylphenyl)-oxomethyl]amino]phenyl]-2-furancarboxamide CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CC=CO3 4.700 4018255 CHEBI:(109301);PUBCHEM:(4018255);PUBMED:(null) 98 363.171 533 8.886 731127838748420627 731117768492860730 5389 +1 1 -Infinity -Infinity -538.397 1.000 1.000 53.004 C33H44N10O10 [M + H]+ C33H45N10O10+ SSRHTCVJARJLDY InChI=1S/C33H44N10O10/c1-16(38-19(4)45)28(47)40-25(10-21-12-34-14-36-21)31(50)41-24(9-20-5-7-23(46)8-6-20)30(49)39-17(2)29(48)43-27(18(3)44)32(51)42-26(33(52)53)11-22-13-35-15-37-22/h5-8,12-18,24-27,44,46H,9-11H2,1-4H3,(H,34,36)(H,35,37)(H,38,45)(H,39,49)(H,40,47)(H,41,50)(H,42,51)(H,43,48)(H,52,53) Ac-Ala-His-Tyr-Ala-Thr-His-OH CC(C(C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(C)NC(=O)C)O -1.600 45484471 PUBCHEM:(45484471);PUBMED:(null) 66 741.329 533 8.886 731127840656828969 731117768530609470 5390 +1 1 0.074 0.074 -139.657 0.998 0.909 112.641 C13H12N2O2 [M + H]+ C13H13N2O2+ JYRUUASDOKNKIA InChI=1S/C13H12N2O2/c1-10(14-17)11-6-2-3-7-12(11)15-9-5-4-8-13(15)16/h2-9,17H,1H3 1-[2-(1-Hydroxyiminoethyl)phenyl]-1H-pyridin-2-one CC(=NO)C1=CC=CC=C1N2C=CC=CC2=O 1.900 9603594 PUBCHEM:(9603594) 2 229.098 533 8.887 731127862353963740 731117768568358210 5391 +1 1 0.022 0.022 -575.812 0.459 0.494 45.197 C42H42N4O6 [M + Na]+ C42H42N4NaO6+ FDHZPULGDBRSTK InChI=1S/C42H42N4O6/c1-21(2)31-27-15-23(5)33(39(49)35(27)29(37(47)41(31)51)19-45-17-25-7-11-43-12-8-25)34-24(6)16-28-32(22(3)4)42(52)38(48)30(36(28)40(34)50)20-46-18-26-9-13-44-14-10-26/h7-16,19-22,47-52H,17-18H2,1-6H3 3,3'-dimethyl-5,5'-bis(propan-2-yl)-8,8'-bis({[(pyridin-4-yl)methyl]imino}methyl)-[2,2'-binaphthalene]-1,1',6,6',7,7'-hexol CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NCC3=CC=NC=C3)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NCC6=CC=NC=C6)O)O)C(C)C)O)O 7.200 3793833 COCONUT:(CNP0365780);SUPERNATURAL:(SN0082667);PUBCHEM:(3793833) 3145730 721.303 533 8.887 731127955475901820 731117768606106950 5392 +1 1 0.180 0.180 -149.925 1.000 0.921 39.747 C13H11NO2 [M + H]+ C13H12NO2+ XFJZPGWVRLQCHP InChI=1S/C13H11NO2/c1-9-11(13(15)16)7-8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16) 2-Methyl-6-phenylpyridine-3-carboxylate CC1=C(C=CC(=N1)C2=CC=CC=C2)C(=O)O 2.400 6947223;822960 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6947223 822960);DSSTox:(DTXSID80356390);PUBMED:(null) 137506062402 214.087 533 8.887 731127877692533664 731117768685798734 5394 +1 1 0.081 0.081 -266.626 1.000 0.301 59.003 C14H17NO2 [M - H2O + H]+ C14H16NO+ HRTCUJBTNCFSIO InChI=1S/C14H17NO2/c16-14(17)10-3-1-2-9(6-10)11-7-12-4-5-13(8-11)15-12/h1-3,6,11-13,15H,4-5,7-8H2,(H,16,17) Nortropacocaine C1CC2CC(CC1N2)C3=CC(=CC=C3)C(=O)O -0.100 192953 SUPERNATURAL:(SN0133665);MESH:(192953);PUBCHEM:(192953);DSSTox:(DTXSID50939876);LOTUS:(Q82916435);PUBMED:(null) 137708437574 214.123 533 8.887 731127841143368245 731117768727741778 5395 +1 1 0.056 0.056 -313.459 0.922 0.216 39.637 C22H22N2O4 [M + Na]+ C22H22N2NaO4+ FOXBPXMGJZAEFL InChI=1S/C22H22N2O4/c1-14(2)12-24-13-18(16-5-3-4-6-17(16)22(24)26)21(25)23-15-7-8-19-20(11-15)28-10-9-27-19/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,23,25) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide CC(C)CN1C=C(C2=CC=CC=C2C1=O)C(=O)NC3=CC4=C(C=C3)OCCO4 3.100 56763515 COCONUT:(CNP0398017);SUPERNATURAL:(SN0091533);PUBCHEM:(56763515) 3145730 401.148 533 8.888 731127957241703832 731117768765490518 5396 +1 4 0.024 0.024 -248.994 0.064 0.284 27.168 C14H24ClN5O4 [M + H]+ C14H25ClN5O4+ BRNVRBKZMZIKEB InChI=1S/C14H24ClN5O4/c1-2-3-7-18-10-11-19(13(22)12(18)21)8-4-6-16-14(23)20(17-24)9-5-15/h2-11H2,1H3,(H,16,23) Urea, N'-(3-(4-butyl-2,3-dioxo-1-piperazinyl)propyl)-N-(2-chloroethyl)-N-nitroso- CCCCN1CCN(C(=O)C1=O)CCCNC(=O)N(CCCl)N=O 1.200 3052561 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3052561);DSSTox:(DTXSID60219055) 137506062338 362.161 533 8.889 731127846302362198 731117768811627866 5397 +1 2 0.053 0.053 -341.586 0.496 0.939 39.216 C15H21N7O5 [M + H]+ C15H22N7O5+ BZKDJRSZWLPJNI InChI=1S/C15H21N7O5/c16-10(1-8-3-17-6-19-8)13(24)21-11(2-9-4-18-7-20-9)14(25)22-12(5-23)15(26)27/h3-4,6-7,10-12,23H,1-2,5,16H2,(H,17,19)(H,18,20)(H,21,24)(H,22,25)(H,26,27) H-DL-His-DL-His-DL-Ser-OH C1=C(NC=N1)CC(C(=O)NC(CC2=CN=CN2)C(=O)NC(CO)C(=O)O)N -5.000 145455864;18221386 CHEBI:(164539);PUBCHEM:(145455864 18221386) 34 380.169 533 8.889 731127848550509152 731117768849376606 5398 +1 1 0.102 0.102 -345.224 1.000 0.961 38.575 C22H22N2O4 [M + H]+ C22H23N2O4+ YIKAXGNRNDTHQI InChI=1S/C22H22N2O4/c25-21-18-9-5-4-8-17(18)19(16-6-2-1-3-7-16)20(22(26)27)24(21)11-10-23-12-14-28-15-13-23/h1-9H,10-15H2,(H,26,27) 3-Isoquinolinecarboxylic acid, 1,2-dihydro-2-(2-morpholinoethyl)-1-oxo-4-phenyl- C1COCCN1CCN2C(=C(C3=CC=CC=C3C2=O)C4=CC=CC=C4)C(=O)O -0.200 3086848 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3086848);DSSTox:(DTXSID80150017) 137506062338 379.166 533 8.890 731127862941166313 731117768891319650 5399 +1 1 0.067 0.067 -377.773 1.000 1.000 36.662 C17H23NO5 [M + Na]+ C17H23NNaO5+ CFWSXPAGLLKPMX InChI=1S/C17H23NO5/c1-21-14-5-4-12(10-15(14)22-2)11-16(19)18-8-6-13(7-9-18)17(20)23-3/h4-5,10,13H,6-9,11H2,1-3H3 1-[2-(3,4-Dimethoxyphenyl)-1-oxoethyl]-4-piperidinecarboxylic acid methyl ester COC1=C(C=C(C=C1)CC(=O)N2CCC(CC2)C(=O)OC)OC 1.600 884355 CHEBI:(121036);PUBCHEM:(884355);PUBMED:(null) 98 344.147 533 8.890 731127850370837110 731117768933262694 5400 +1 1 0.301 0.436 -179.532 1.000 0.988 95.134 C13H12N2O3 [M + H]+ C13H13N2O3+ DUIFVCFSAWHIOD InChI=1S/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18) 2-[3-(1H-indol-3-yl)prop-2-enamido]acetic acid C1=CC=C2C(=C1)C(=CN2)C=CC(=O)NCC(=O)O 1.300 124519208;5370648;188972 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0311461);HMDB:(HMDB0006005);BloodExposome:(5370648);CHEBI:(145761);SUPERNATURAL:(SN0075686);MESH:(5370648);FooDB:(FDB023799);PUBCHEM:(124519208 5370648 188972);DSSTox:(DTXSID601045609);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138033496174 245.092 533 8.890 731127961528282564 731117768971011434 5401 +1 1 0.634 0.634 -138.246 1.000 1.000 58.694 C17H23NO5 [M + H]+ C17H24NO5+ OTBKATNIYSZVJP InChI=1S/C17H23NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h10-11H,4-9H2,1-3H3 Tetrahydropiplartine COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCCCC2=O 1.700 53440296 COCONUT:(CNP0386980);SUPERNATURAL:(SN0274547);PUBCHEM:(53440296);DSSTox:(DTXSID90702465);LOTUS:(Q63398461);PUBMED:(null) 137710534722 322.166 533 8.890 731127851289389697 731117769008760174 5402 +1 1 0.490 0.490 -169.801 1.000 1.000 59.521 C19H30N2O5 [M + H]+ C19H31N2O5+ CLAHWJGNQWGETH InChI=1S/C19H30N2O5/c1-23-16-13-15(14-17(24-2)19(16)25-3)5-6-18(22)20-7-4-8-21-9-11-26-12-10-21/h13-14H,4-12H2,1-3H3,(H,20,22) N-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)propanamide COC1=CC(=CC(=C1OC)OC)CCC(=O)NCCCN2CCOCC2 1.400 8884203;8884204 PUBCHEM:(8884203 8884204) 2 367.223 533 8.891 731127963096952283 731117769050703218 5403 +1 1 0.083 0.083 -295.979 0.942 0.914 48.990 C24H29N3O3 [M + H]+ C24H30N3O3+ FLGSUSWMWSZVMP InChI=1S/C24H29N3O3/c28-23(17-19-7-2-1-3-8-19)25-20-11-15-26(16-12-20)13-6-14-27-21-9-4-5-10-22(21)30-18-24(27)29/h1-5,7-10,20H,6,11-18H2,(H,25,28) N-{1-[3-(3-Oxo-2,3-dihydrobenzo[1,4]oxazin-4-yl)propyl]-piperidin-4-yl}-2-phenylacetamide C1CN(CCC1NC(=O)CC2=CC=CC=C2)CCCN3C(=O)COC4=CC=CC=C43 2.900 44207909 MESH:(44207909);PUBCHEM:(44207909);PUBMED 70 408.229 533 8.892 731127859355036369 731117769130395002 5405 +1 1 0.533 0.659 -43.430 1.000 1.000 74.243 C12H27NO [M + H]+ C12H28NO+ ZRKZFNZPJKEWPC InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 CCCCCCCCCC[N+](C)(C)[O-] 4.200 62452 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0478268);NORMAN:(NS00000395);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(41899);SUPERNATURAL:(SN0478311);PUBCHEM:(62452);DSSTox:(DTXSID7042190);PUBMED:(null) 137526247522 202.217 534 8.893 731127870130203472 731117769168143742 5406 +1 1 0.049 0.049 -153.605 0.755 0.826 9.525 C16H17NO2 [M + Na]+ C16H17NNaO2+ ICJTVRXTYOYEOT InChI=1S/C16H17NO2/c1-11-6-5-7-12(2)16(11)17-14-9-4-3-8-13(14)10-15(18)19/h3-9,17H,10H2,1-2H3,(H,18,19) 2-(2,6-Dimethylanilino)benzeneacetic acid CC1=C(C(=CC=C1)C)NC2=CC=CC=C2CC(=O)O 3.921 14762941 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(14762941);PUBMED:(null) 16777282 278.116 534 8.895 731127871027784532 731117769205892482 5407 +1 1 0.032 0.032 -244.070 0.859 0.002 28.059 C22H20N2O4 [M + Na]+ C22H20N2NaO4+ JRZCFDYNUTXOCW InChI=1S/C22H20N2O4/c1-27-19-9-5-3-7-17(19)23-21(25)15-11-13-16(14-12-15)22(26)24-18-8-4-6-10-20(18)28-2/h3-14H,1-2H3,(H,23,25)(H,24,26) N,N'-Bis(o-methoxyphenyl)terephthalamide COC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3OC 3.964 142075 SUPERNATURAL:(SN0173612);PUBCHEM:(142075);DSSTox:(DTXSID50957691) 137440002050 399.132 534 8.896 731127878250376109 731117769243641222 5408 +1 1 0.383 0.383 -105.970 1.000 1.000 100.889 C8H15NO3S [M + Na]+ C8H15NNaO3S+ DQSWMMDCLPVZJS InChI=1S/C8H15NO3S/c1-2-3-4-5-13(12)6-7(9)8(10)11/h2-3,7H,4-6,9H2,1H3,(H,10,11) (Ssrc)-S-(3-Pentenyl)-L-Cysteine Sulfoxide CC=CCCS(=O)CC(C(=O)O)N -3.000 74397081;163002151;91820499;91820500;25147607;25180320;44588221;130454339 COCONUT:(CNP0276030);METACYC:(CPD-17441);SUPERNATURAL:(SN0072912);PUBCHEM:(74397081 163002151 91820499 91820500 25147607 25180320 44588221 130454339);LOTUS:(Q104987124);PUBMED 271583298 228.066 534 8.897 731127864656636671 731117769323333006 5410 +1 1 0.135 0.135 -210.417 1.000 1.000 66.820 C19H22N2O4 [M + H]+ C19H23N2O4+ MAMXPRYNUMVHBF InChI=1S/C19H22N2O4/c22-18(6-2-13-1-5-16-17(11-13)25-12-24-16)20-15-7-9-21(10-8-15)19(23)14-3-4-14/h1-2,5-6,11,14-15H,3-4,7-10,12H2,(H,20,22) 3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]prop-2-enamide C1CC1C(=O)N2CCC(CC2)NC(=O)C=CC3=CC4=C(C=C3)OCO4 2.391 97647266;46483764;72055148 PUBCHEM:(97647266 46483764 72055148) 2 343.166 534 8.898 731127865705212683 731117769361081746 5411 +1 1 0.133 0.133 -131.066 1.000 0.986 55.424 C19H22N2O4 [M + Na]+ C19H22N2NaO4+ GQLHHLBGKVCSBJ InChI=1S/C19H22N2O4/c1-14(22)20-16-4-8-18(9-5-16)24-12-3-13-25-19-10-6-17(7-11-19)21-15(2)23/h4-11H,3,12-13H2,1-2H3,(H,20,22)(H,21,23) 4',4'''-(Trimethylenedioxy)diacetanilide CC(=O)NC1=CC=C(C=C1)OCCCOC2=CC=C(C=C2)NC(=O)C 2.300 3987994 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3987994) 67108866 365.148 534 8.899 731128541847993776 731117769398830486 5412 +1 1 0.596 0.756 -189.977 1.000 1.000 67.021 C16H19NO4 [M + H]+ C16H20NO4+ JJAUBODXTTWHQD InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3 2.400 11426270;72957035;71461441 COCONUT:(CNP0177996);SUPERNATURAL:(SN0166800);PUBCHEM:(11426270 72957035 71461441);LOTUS:(Q105129502 Q105129500);PUBMED:(null) 271581250 290.139 534 8.900 731127868108548886 731117769436579226 5413 +1 1 0.020 0.020 -545.820 0.996 0.996 61.635 C20H23BrN4O4 [M + H]+ C20H24BrN4O4+ DKVGYPBONVHACP InChI=1S/C20H23BrN4O4/c1-6-24-18-17(19(26)25(7-2)20(24)27)23(3)16(22-18)9-8-12-10-14(28-4)15(29-5)11-13(12)21/h8-11H,6-7H2,1-5H3 (E)-8-(2-Bromo-4,5-dimethoxystyryl)-1,3-diethyl-7-methylxanthine CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)C=CC3=CC(=C(C=C3Br)OC)OC)C 3.200 6448899;3074132 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(6448899 3074132) 67108866 463.096 534 8.900 731127940598705438 731117769482716574 5414 +1 2 0.062 0.062 -201.831 0.014 0.235 8.283 C18H19N5 [M + Na]+ C18H19N5Na+ RNVBUDDBEAXNJS InChI=1S/C18H19N5/c1-12-9-13(2)11-15(10-12)21-18-20-6-5-16(22-18)23-8-7-19-17(23)14-3-4-14/h5-11,14H,3-4H2,1-2H3,(H,20,21,22) 2,4-Disubstituted Pyrimidine 5f CC1=CC(=CC(=C1)NC2=NC=CC(=N2)N3C=CN=C3C4CC4)C 3.500 5329441 PUBCHEMANNOTATIONBIO;PUBCHEM:(5329441);PUBMED 16777282 328.153 534 8.901 731127879483501495 731117769520465314 5415 +1 1 0.976 0.976 -31.503 1.000 1.000 71.718 C17H23NO4 [M + H]+ C17H24NO4+ GGOVLAUMYLPYAZ InChI=1S/C17H23NO4/c1-20-14-11-13(12-15(21-2)17(14)22-3)7-8-16(19)18-9-5-4-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3 1-(piperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2 2.600 120500;1051540 COCONUT:(CNP0286424);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0105199);PUBCHEM:(120500 1051540);PUBMED:(null) 70254658 306.171 534 8.902 731127869018712876 731117769570796966 5416 +1 1 0.135 0.135 -78.369 1.000 1.000 161.110 C15H24O [M - H2O + H]+ C15H23+ DGKLUHYAEJEIKG InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h5-6,12-14,16H,7-9H2,1-4H3 CC1=CCC(CC2C1CC=C2C)C(C)(C)O 3.672 TeroMol:(TKC035338) 8388608 203.180 534 8.904 731127869761104695 731117769612740010 5417 +1 1 0.093 0.093 -161.264 1.000 1.000 256.262 C14H16O3 [M + H]+ C14H17O3+ JNSXRUWGNZDKRT InChI=1S/C14H16O3/c1-8(2)13-7-11-6-10(14(16)9(3)15)4-5-12(11)17-13/h4-6,9,13,15H,1,7H2,2-3H3 Phenostereum A CC(C(=O)C1=CC2=C(C=C1)OC(C2)C(=C)C)O 2.700 162874288;162874289;162874290 COCONUT:(CNP0139195);SUPERNATURAL:(SN0170377);PUBCHEM:(162874288 162874289 162874290) 3145730 233.118 535 8.912 731127943471803689 731117769654683054 5418 +1 1 0.025 0.031 -631.147 1.000 0.532 34.729 C30H34N2O9 [M + H]+ C30H35N2O9+ BGHIUZDGPHSOIT InChI=1S/C30H34N2O9/c1-8-12(2)30(38)41-11-19-20-15(23(33)13(3)27(39-6)25(20)35)9-17-22-21-16(10-18(31(22)5)29(37)32(17)19)24(34)14(4)28(40-7)26(21)36/h8,17-19,22,29,37H,9-11H2,1-7H3 {12-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4CC5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)O)C(=O)C(=C(C2=O)OC)C 1.300 9915961;5352101;20056261;6326666;5049;54608526 COCONUT:(CNP0233546);SUPERNATURAL:(SN0024734);PUBCHEM:(9915961 5352101 20056261 6326666 5049 54608526);LOTUS:(Q105100665 Q104935547) 271581186 567.235 535 8.915 731127950266576203 731117769692431794 5419 +1 1 0.038 0.038 -65.520 1.000 1.000 177.436 C15H24O [M + H]+ C15H25O+ UIMSQVVHHIUQOZ InChI=1S/C15H24O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,8-9,11-12,16H,1,7,10H2,2-5H3 Brickelliol CC(=CCCC(=CC=CC(C)(C=C)O)C)C 4.600 154734787;53441801;162945410;10176834;88426543;11806225 COCONUT:(CNP0215884);NORMAN:(NS00024028);TeroMol:(TKC034526 TKC133594);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0371376);PUBCHEM:(154734787 53441801 162945410 10176834 88426543 11806225);DSSTox:(DTXSID40897436 DTXSID601019610);LOTUS:(Q105273489 Q105273486);KNAPSACK:(UIMSQVVHHIUQOZ-UHFFFAOYSA-N) 137786294290 221.190 535 8.915 731127950824418657 731117769734374838 5420 +1 1 0.188 0.188 -354.017 1.000 0.988 48.157 C18H21NO6 [M + H]+ C18H22NO6+ AMUWCJDGKWLTSA InChI=1S/C18H21NO6/c1-12-18(14(20)7-9-24-12)25-11-17(21)19-8-6-13-4-5-15(22-2)16(10-13)23-3/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,19,21) N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide CC1=C(C(=O)C=CO1)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC 1.900 100004524 COCONUT:(CNP0203146);SUPERNATURAL:(SN0009789);PUBCHEM:(100004524) 3145730 348.145 535 8.915 731127953479413105 731117769776317882 5421 +1 1 0.098 0.098 -327.135 1.000 1.000 184.611 C19H21NO5 [M + H]+ C19H22NO5+ UMCIVOMDWVLUHY InChI=1S/C19H21NO5/c1-13(9-17-14(2)22-11-24-17)7-8-20-19(21)6-4-15-3-5-16-18(10-15)25-12-23-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,21) (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-3-methyl-4-(5-methyl-1,3-dioxol-4-yl)but-3-enyl]prop-2-enamide CC1=C(OCO1)C=C(C)CCNC(=O)C=CC2=CC3=C(C=C2)OCO3 3.400 164004832 PUBCHEM:(164004832) 2 344.150 535 8.915 731127894004182103 731117769814066622 5422 +1 1 0.201 0.201 -128.087 1.000 1.000 202.053 C18H16O4 [M + H]+ C18H17O4+ PIOGFYUYFNCWSN InChI=1S/C18H16O4/c19-15-9-7-13(11-17(15)21)5-3-1-2-4-6-14-8-10-16(20)18(22)12-14/h1-12,19-22H 4-[(1E,3E,5E)-6-(3,4-dihydroxyphenyl)hexa-1,3,5-trienyl]benzene-1,2-diol C1=CC(=C(C=C1C=CC=CC=CC2=CC(=C(C=C2)O)O)O)O 4.100 71680173 PUBCHEM:(71680173) 2 297.113 535 8.916 731127899733601446 731117769856009666 5423 +1 1 0.019 0.019 -473.787 1.000 1.000 72.601 C32H34N2O4 [M + H]+ C32H35N2O4+ OXRDUMBQGCRVSK InChI=1S/C32H34N2O4/c1-7-31(3,4)33-17-21(19-13-9-11-15-23(19)33)25-27(35)29(37)26(30(38)28(25)36)22-18-34(32(5,6)8-2)24-16-12-10-14-20(22)24/h9-18,35,38H,7-8H2,1-6H3 Tetrahydroasterriquinone CCC(C)(C)N1C=C(C2=CC=CC=C21)C3=C(C(=O)C(=C(C3=O)O)C4=CN(C5=CC=CC=C54)C(C)(C)CC)O 6.000 25164050 CHEBI:(51884);PUBCHEM:(25164050);DSSTox:(DTXSID201124249) 137438953506 511.260 535 8.917 731127902854163633 731117769897952710 5424 +1 1 0.589 0.589 -98.374 1.000 1.000 132.839 C17H21NO4 [M + H]+ C17H22NO4+ QMXNVNHQOSFQEA InChI=1S/C17H21NO4/c1-20-14-11-13(12-15-17(14)22-10-9-21-15)5-6-16(19)18-7-3-2-4-8-18/h5-6,11-12H,2-4,7-10H2,1H3 (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-1-ylprop-2-en-1-one COC1=CC(=CC2=C1OCCO2)C=CC(=O)N3CCCCC3 2.300 32441900 PUBCHEM:(32441900) 2 304.155 535 8.918 731127970000776689 731117769939895754 5425 +1 1 0.230 0.230 -118.643 1.000 0.333 239.673 C20H22O5 [M - H2O + H]+ C20H21O4+ SCJINMBKEKPVHB InChI=1S/C20H22O5/c1-4-5-12-8-14-15(11-21)19(25-20(14)18(9-12)24-3)13-6-7-16(22)17(10-13)23-2/h4,6-10,15,19,21-22H,1,5,11H2,2-3H3 4-[3-(hydroxymethyl)-7-methoxy-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC=C 3.200 14258444;14258445 COCONUT:(CNP0199433);SUPERNATURAL:(SN0341670);PUBCHEM:(14258444 14258445);LOTUS:(Q105250179);PUBMED:(null) 271581250 325.144 535 8.918 731127922701610228 731117769977644494 5426 +1 2 0.109 0.109 -250.684 0.322 0.017 100.135 C19H16FNO5 [M + K]+ C19H16FKNO5+ FTHSSYYRINKKBO InChI=1S/C19H16FNO5/c1-3-25-19(24)16-17(22)15-13(21(2)18(16)23)5-4-6-14(15)26-12-9-7-11(20)8-10-12/h4-10,22H,3H2,1-2H3 3-Quinolinecarboxylic acid,5-(4-fluorophenoxy)-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-,ethyl ester CCOC(=O)C1=C(C2=C(C=CC=C2OC3=CC=C(C=C3)F)N(C1=O)C)O 3.500 76852689 PUBCHEM:(76852689) 2 396.066 535 8.918 731128014816915270 731117770019587538 5427 +1 1 0.235 0.235 -128.817 1.000 0.500 212.668 C20H22O5 [M + H]+ C20H23O5+ JPDORDSJPIKURD InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3 Odoratisol D CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C 3.900 53360432;58271395;102260957;102260958;102260959;10088741;25128543;10450045;13844298;13844299;13844300;13844301;11078392;11256357;11537446;11573701;122389430;158982296 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0150015);HMDB:(HMDB0030859);CHEBI:(175347);SUPERNATURAL:(SN0171481);MESH:(11078392 11573701 13844298 13844299 53360432);FooDB:(FDB018400);PUBCHEM:(53360432 58271395 102260957 102260958 102260959 10088741 25128543 10450045 13844298 13844299 13844300 13844301 11078392 11256357 11537446 11573701 122389430 158982296);DSSTox:(DTXSID001120689 DTXSID801316321);LOTUS:(Q105132675 Q104399456 Q105132673 Q105132674 Q104399509 Q105132672 Q105132669 Q105132676 Q105132670);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JPDORDSJPIKURD-UHFFFAOYSA-N) 138297737342 343.154 535 8.919 731127889377864708 731117770057336278 5428 +1 1 0.343 0.623 -89.716 1.000 1.000 94.408 C19H15NO5 [M + H]+ C19H16NO5+ WTJKZXQHSLOUAC InChI=1S/C19H15NO5/c1-23-11-5-4-10-14(18(11)22)15-13-9(6-7-20-16(13)17(10)21)8-12(24-2)19(15)25-3/h4-8,22H,1-3H3 3-hydroxy-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one COC1=C(C2=C(C=C1)C(=O)C3=NC=CC4=CC(=C(C2=C43)OC)OC)O 3.100 135795277 COCONUT:(CNP0260461);SUPERNATURAL:(SN0419518);PUBCHEM:(135795277);LOTUS:(Q104394352) 271581186 338.103 535 8.920 731127890178976789 731117770099279322 5429 +1 1 0.814 0.814 -138.223 1.000 1.000 58.182 C15H15NO3 [M + H]+ C15H16NO3+ IKQQXQLLOSZQOS InChI=1S/C15H15NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h2,4-8,10H,1,3,9,11H2 3-(2H-1,3-benzodioxol-5-yl)-1-(1,2,3,4-tetrahydropyridin-1-yl)prop-2-en-1-one C1CC=CN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.837 163031409 COCONUT:(CNP0310097);SUPERNATURAL:(SN0148160);PUBCHEM:(163031409);LOTUS:(Q105114882) 271581186 258.113 535 8.920 731127885359721431 731117770137028062 5430 +1 1 0.207 0.207 -388.103 0.999 0.995 141.146 C24H34N4O9 [M + H]+ C24H35N4O9+ DVPCFQIJVINDJX InChI=1S/C24H34N4O9/c1-14(29)26-18(13-37-24(2,3)4)23(36)28-17(11-19(30)31)22(35)27-16(21(34)25-12-20(32)33)10-15-8-6-5-7-9-15/h5-9,16-18H,10-13H2,1-4H3,(H,25,34)(H,26,29)(H,27,35)(H,28,36)(H,30,31)(H,32,33) N-Acetyl-O-tert-butyl-L-Ser-L-Asp-L-Phe-Gly-OH CC(=O)NC(COC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)O -0.422 102089111 PUBCHEM:(102089111) 2 523.241 535 8.922 731127980335541855 731117770174776802 5431 +1 1 0.805 0.833 -91.249 1.000 1.000 86.840 C16H17NO2 [M + H]+ C16H18NO2+ RAOWOXJDGFFKKD InChI=1S/C16H17NO2/c1-19-15-9-7-13(8-10-15)11-12-17-16(18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18) N-[2-(4-Methoxyphenyl)Ethyl]Benzamide COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2 3.100 3083797 COCONUT:(CNP0289964);BloodExposome:(3083797);CHEBI:(157736);SUPERNATURAL:(SN0320227);PUBCHEM:(3083797);DSSTox:(DTXSID10186445);LOTUS:(Q83057735);PUBMED:(null) 137714729058 256.133 535 8.923 731127886446046189 731117770216719846 5432 +1 1 0.029 0.029 -469.375 1.000 1.000 56.591 C20H28N2O6 [M + H]+ C20H29N2O6+ ZMNCGYXGRVVZPG InChI=1S/C20H28N2O6/c1-4-27-19(26)15-5-9-22(10-6-15)17(24)16-13(2)18(25)28-20(16)7-11-21(12-8-20)14(3)23/h15H,4-12H2,1-3H3 Ethyl 1-[(8-acetyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl)carbonyl]piperidine-4-carboxylate CCOC(=O)C1CCN(CC1)C(=O)C2=C(C(=O)OC23CCN(CC3)C(=O)C)C 0.300 50757812 SUPERNATURAL:(SN0474433);PUBCHEM:(50757812) 1048578 393.203 535 8.923 731127892334849064 731117770254468586 5433 +1 1 0.223 0.223 -122.780 0.999 0.954 78.837 C22H26O6 [M + Na]+ C22H26NaO6+ KMIKEENHZISTPD InChI=1S/C22H26O6/c1-6-7-15-9-18(24-4)22(19(10-15)25-5)28-14(2)8-16-11-17(23-3)21-20(12-16)26-13-27-21/h6,9-12,14H,1,7-8,13H2,2-5H3 6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2H-1,3-benzodioxole CC(CC1=CC2=C(C(=C1)OC)OCO2)OC3=C(C=C(C=C3OC)CC=C)OC 5.100 163097980;14464323;164612670 COCONUT:(CNP0419087);SUPERNATURAL:(SN0189477);PUBCHEM:(163097980 14464323 164612670);LOTUS:(Q105142977);PUBMED:(null) 271581250 409.163 535 8.925 731127882989939649 731117770292217326 5434 +1 1 0.215 0.215 -170.284 1.000 1.000 75.083 C16H17NO5 [M + H]+ C16H18NO5+ FTAXWOOHARAQBW InChI=1S/C16H17NO5/c18-15(17-7-1-2-8-17)10-20-16(19)6-4-12-3-5-13-14(9-12)22-11-21-13/h3-6,9H,1-2,7-8,10-11H2 (2-Oxo-2-pyrrolidin-1-ylethyl) 3-(1,3-benzodioxol-5-yl)prop-2-enoate C1CCN(C1)C(=O)COC(=O)C=CC2=CC3=C(C=C2)OCO3 2.196 71953859;2556787 PUBCHEM:(71953859 2556787) 2 304.119 536 8.926 731127974102806047 731117770329966066 5435 +1 1 0.251 0.251 -401.136 1.000 1.000 56.541 C22H31NO4 [M + H]+ C22H32NO4+ LBINNMJXZZEDOO InChI=1S/C22H31NO4/c1-3-23(26,4-2)17-11-12-18-27-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 Oxybutynin N-oxide CC[N+](CC)(CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O)[O-] 3.600 92285665;92285666;168892 MESH:(168892);PUBCHEM:(92285665 92285666 168892);DSSTox:(DTXSID401001669);PUBMED:(null) 137438953542 374.233 536 8.927 731127885498133474 731117770367714806 5436 +1 2 0.212 0.212 -406.388 0.348 0.034 37.940 C27H39NO8 [M + H]+ C27H40NO8+ DKAJJLPTJBSTIK InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32) 17-Hydroxy-Isomigrastatin CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C)OC)O 1.700 101765558;162901717;162901718;10118106;73000108;11540678 COCONUT:(CNP0169871);SUPERNATURAL:(SN0067810);PUBCHEM:(101765558 162901717 162901718 10118106 73000108 11540678);LOTUS:(Q104982960 Q75067880) 271581186 506.275 536 8.928 731127892498426933 731117770405463546 5437 +1 1 0.154 0.154 -174.883 0.921 0.174 45.297 C19H15NO5 [M + Na]+ C19H15NNaO5+ HDCHDCVIUNXQJS InChI=1S/C19H15NO5/c1-23-18-14(21)3-2-11-6-13-12-8-16-15(24-9-25-16)7-10(12)4-5-20(13)19(22)17(11)18/h2-3,6-8,21H,4-5,9H2,1H3 17-hydroxy-16-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(21),2(10),3,8,15,17,19-heptaen-14-one COC1=C(C=CC2=C1C(=O)N3CCC4=CC5=C(C=C4C3=C2)OCO5)O 2.600 101923624 COCONUT:(CNP0375219);SUPERNATURAL:(SN0122346);PUBCHEM:(101923624);LOTUS:(Q105026259) 271581186 360.085 536 8.929 731127891340799006 731117770443212286 5438 +1 2 0.070 0.070 -198.256 0.142 0.267 13.332 C17H17NO3 [M + Na]+ C17H17NNaO3+ SPTWXRJNCFIDRQ InChI=1S/C17H17NO3/c1-3-15-8-9-16(21-15)10-11-17(20)18-14-6-4-13(5-7-14)12(2)19/h4-11H,3H2,1-2H3,(H,18,20) N-(4-acetylphenyl)-3-(5-ethylfuran-2-yl)prop-2-enamide CCC1=CC=C(O1)C=CC(=O)NC2=CC=C(C=C2)C(=O)C 2.800 7464118;72168298 PUBCHEMANNOTATIONBIO:(null);MESH:(7464118);PUBCHEM:(7464118 72168298);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 50331718 306.111 536 8.931 731127983162502774 731117770480961026 5439 +1 1 0.067 0.067 -318.568 0.911 0.914 53.245 C27H23N5O5 [M + K]+ C27H23KN5O5+ MJOHOGSCUVWOFH InChI=1S/C27H23N5O5/c1-16-22(26(34)30(28-16)18-10-5-3-6-11-18)24(20-14-9-15-21(25(20)33)32(36)37)23-17(2)29-31(27(23)35)19-12-7-4-8-13-19/h3-15,24,28-29,33H,1-2H3 4-[(2-hydroxy-3-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(C3=C(C(=CC=C3)[N+](=O)[O-])O)C4=C(NN(C4=O)C5=CC=CC=C5)C 5.200 9542480;3838798 CHEBI:(114547);PUBCHEM:(9542480 3838798);PUBMED 98 536.134 536 8.931 731128225614246855 731117770522904070 5440 +1 1 0.185 0.185 -289.319 1.000 1.000 19.310 C15H19NO4 [M + Na]+ C15H19NNaO4+ GROWANOZUCHFOI InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17) 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2 2.700 85158775;10492770 COCONUT:(CNP0288099);SUPERNATURAL:(SN0113511);PUBCHEM:(85158775 10492770) 3145730 300.121 536 8.931 731127893416979530 731117770598401550 5442 +1 1 0.114 0.114 -156.546 1.000 1.000 126.928 C11H8O4 [M + H]+ C11H9O4+ AOXODSXRUFTUGB InChI=1S/C11H8O4/c1-14-9-4-2-7-3-5-10(13)15-11(7)8(9)6-12/h2-6H,1H3 Paniculal COC1=C(C2=C(C=C1)C=CC(=O)O2)C=O 1.300 11275724 COCONUT:(CNP0322171);SUPERNATURAL:(SN0011407);PUBCHEM:(11275724);LOTUS:(Q104394145);KNAPSACK:(AOXODSXRUFTUGB-UHFFFAOYSA-N) 271581202 205.050 536 8.931 731127898500476036 731117770560652810 5441 +1 1 0.625 0.625 -81.348 1.000 0.999 58.579 C13H17NO [M + H]+ C13H18NO+ LNXFPTPVIMNAOD InChI=1S/C13H17NO/c1-11(2)10-14-13(15)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,14,15) (Z)-N-(2-methylpropyl)-3-phenylprop-2-enamide CC(C)CNC(=O)C=CC1=CC=CC=C1 3.000 873783;1551117;247993 SUPERNATURAL:(SN0210685);PUBCHEM:(873783 1551117 247993);LOTUS:(Q105154561) 269484034 204.139 536 8.932 731127983334469248 731117770757785118 5446 +1 1 0.044 0.044 -317.592 1.000 1.000 115.334 C24H35NO7 [M + H]+ C24H36NO7+ TZTFAKAGLZBRJS InChI=1S/C24H35NO7/c1-14(10-9-11-15(2)24(28)25-17(4)32-18(5)26)12-13-19-16(3)21(29-6)23(31-8)22(30-7)20(19)27/h11-12,17,27H,9-10,13H2,1-8H3,(H,25,28) 1-[[(2E,6E)-8-(2-hydroxy-3,4,5-trimethoxy-6-methylphenyl)-2,6-dimethylocta-2,6-dienoyl]amino]ethyl acetate CC1=C(C(=C(C(=C1OC)OC)OC)O)CC=C(C)CCC=C(C)C(=O)NC(C)OC(=O)C 4.500 139627336 PUBCHEM:(139627336) 2 450.249 536 8.933 731128002368220931 731117770795533858 5447 +1 1 0.030 0.030 -487.143 1.000 0.966 49.232 C29H29NO7 [M + H]+ C29H30NO7+ UDJDMGGEOXYBJP InChI=1S/C29H29NO7/c1-34-24-14-10-22(11-15-24)29(21-7-4-3-5-8-21,23-12-16-25(35-2)17-13-23)36-20-6-9-28(33)37-30-26(31)18-19-27(30)32/h3-5,7-8,10-17H,6,9,18-20H2,1-2H3 N-Succinimidyl-4-O-(4,4'-dimethoxytrityl)butyrate COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCCCC(=O)ON4C(=O)CCC4=O 4.000 130017 MESH:(130017);PUBCHEM:(130017);DSSTox:(DTXSID20154059);PUBMED:(null) 137438953542 504.202 536 8.933 731127925247552776 731117770833282598 5448 +1 1 0.342 0.342 -389.276 1.000 0.999 30.322 C21H28N2O5 [M + H]+ C21H29N2O5+ FEZBIKUBAYAZIU InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24) N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzene-1-carboximidic acid CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC 2.642 92044365;25273237;5577 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014800);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5577 68385);SUPERNATURAL:(SN0083924);HSDB:(138-56-7);MESH:(5577);PUBCHEM:(92044365 25273237 5577);GNPS:(CCMSLIB00000086005);COCONUT:(CNP0122584);NORMAN:(NS00010374 NS00080136);CHEBI:(27796);KEGG:(C07178);DSSTox:(DTXSID7047774 DTXSID8023711);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137564001134 389.208 536 8.933 731127899414834331 731117770875225642 5449 +1 1 0.083 0.083 -355.769 0.892 0.811 11.485 C27H30N6O3 [M + H]+ C27H31N6O3+ SDINGFXVXNJCRR InChI=1S/C27H30N6O3/c1-19-6-5-11-33-24(19)30-25-22(27(33)35)18-21(26(34)29-10-13-31-14-16-36-17-15-31)23(28)32(25)12-9-20-7-3-2-4-8-20/h2-8,11,18,28H,9-10,12-17H2,1H3,(H,29,34) 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NCCN5CCOCC5 1.500 1311835 PUBCHEMANNOTATIONBIO;PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(1311835);PUBMED 83886146 487.244 536 8.933 731127894662687853 731117770912974382 5450 +1 1 0.368 0.368 -173.724 1.000 1.000 215.495 C22H24O6 [M + H]+ C22H25O6+ NURXSAWWSQDCDU InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3 12-methyl-8-(prop-2-en-1-yl)-11-(3,4,5-trimethoxyphenyl)-3,5,10-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-triene CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 4.600 162819450;122177529 COCONUT:(CNP0078794);SUPERNATURAL:(SN0255754);PUBCHEM:(162819450 122177529);LOTUS:(Q110178624);PUBMED:(null) 271581250 385.165 536 8.933 731128194282795835 731117770954917426 5451 +1 1 0.029 0.029 -348.036 1.000 0.971 162.798 C25H37NO7 [M + H]+ C25H38NO7+ OHKQPFRKBBIWTC InChI=1S/C25H37NO7/c1-7-25(2,3)22(27)23(28)26-13-9-8-12-18(26)24(29)33-14-10-11-17-15-19(30-4)21(32-6)20(16-17)31-5/h15-16,18H,7-14H2,1-6H3 (2S)-1-(2-Oxo-3,3-dimethylvaleryl)-2alpha-piperidinecarboxylic acid 3-(3,4,5-trimethoxyphenyl)propyl ester CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCC2=CC(=C(C(=C2)OC)OC)OC 4.400 9825654;9934108;101699994 PUBCHEM:(9825654 9934108 101699994);PUBMED:(null) 66 464.265 536 8.934 731127947141819700 731117770996860470 5452 +1 1 0.580 0.580 -179.282 1.000 1.000 96.775 C15H19NO4 [M + H]+ C15H20NO4+ LEWMQCAPBAEVIL InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17) N-allyl-3-(3,4,5-trimethoxy-phenyl)-acrylamide COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C 2.200 6444575;202381 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6444575 202381) 83886082 278.139 536 8.934 731127948177812800 731117771038803514 5453 +1 1 0.411 0.411 -218.983 1.000 0.958 30.842 C17H17NO3 [M + H]+ C17H18NO3+ YCSMIPXQNWXSAJ InChI=1S/C17H17NO3/c1-20-15-8-3-13(4-9-15)5-12-17(19)18-14-6-10-16(21-2)11-7-14/h3-12H,1-2H3,(H,18,19) N,3-bis(4-methoxyphenyl)prop-2-enamide COC1=CC=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)OC 3.388 668249;668250 SUPERNATURAL:(SN0446775);PUBCHEM:(668249 668250);DSSTox:(DTXSID00349906) 137440002050 284.129 536 8.934 731127897250573433 731117771076552254 5454 +1 1 0.313 0.313 -206.481 1.000 1.000 59.885 C19H21NO5 [M + Na]+ C19H21NNaO5+ UMCIVOMDWVLUHY InChI=1S/C19H21NO5/c1-13(9-17-14(2)22-11-24-17)7-8-20-19(21)6-4-15-3-5-16-18(10-15)25-12-23-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,21) (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-3-methyl-4-(5-methyl-1,3-dioxol-4-yl)but-3-enyl]prop-2-enamide CC1=C(OCO1)C=C(C)CCNC(=O)C=CC2=CC3=C(C=C2)OCO3 3.400 164004832 PUBCHEM:(164004832) 2 366.132 536 8.934 731127898529836174 731117771114300994 5455 +1 1 0.117 0.424 -358.893 1.000 1.000 148.226 C29H35NO8 [M + H]+ C29H36NO8+ QIUASFSNWYMDFS InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3 [(6E,9S,10R)-6-[[bis(prop-2-enyl)amino]methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-10-yl] acetate CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C(=CN(CC=C)CC=C)C4=C(C3=O)O)COC)C)C 1.700 58678818;9849735;9914803;20633258;134694645;163899756;163899757;163899758;59072931;126511429;73015407;60072535;138522793;131801265;68338576;11598920;138402874;24768365 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00071885);HMDB:(HMDB0258378);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(134694645 9914803 131801265 73015407 9849735);CHEBI:(65345);MESH:(9849735);PUBCHEM:(58678818 9849735 9914803 20633258 134694645 163899756 163899757 163899758 59072931 126511429 73015407 60072535 138522793 131801265 68338576 11598920 138402874 24768365);DSSTox:(DTXSID80198257);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137560850542 526.244 536 8.934 731127979064667721 731117771193992778 5457 +1 1 0.281 0.348 -156.859 1.000 0.996 66.892 C14H19NO2 [M + H]+ C14H20NO2+ CNLSXQXZRHSVPD InChI=1S/C14H19NO2/c1-11(2)10-14(16)15-9-8-12-4-6-13(17-3)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,15,16) N-[2-(4-methoxyphenyl)ethyl]-3-methylbut-2-enamide CC(=CC(=O)NCCC1=CC=C(C=C1)OC)C 2.900 26176666 COCONUT:(CNP0318504);SUPERNATURAL:(SN0050587);PUBCHEM:(26176666);DSSTox:(DTXSID90649826);PUBMED:(null) 137442099266 234.149 536 8.934 731128015899045712 731117771156244038 5456 +1 1 0.142 0.317 -370.238 1.000 1.000 146.739 C29H35NO8 [M - H2O + H]+ C29H34NO7+ QIUASFSNWYMDFS InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3 [(6E,9S,10R)-6-[[bis(prop-2-enyl)amino]methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-10-yl] acetate CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C(=CN(CC=C)CC=C)C4=C(C3=O)O)COC)C)C 1.700 58678818;9849735;9914803;20633258;134694645;163899756;163899757;163899758;59072931;126511429;73015407;60072535;138522793;131801265;68338576;11598920;138402874;24768365 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00071885);HMDB:(HMDB0258378);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(134694645 9914803 131801265 73015407 9849735);CHEBI:(65345);MESH:(9849735);PUBCHEM:(58678818 9849735 9914803 20633258 134694645 163899756 163899757 163899758 59072931 126511429 73015407 60072535 138522793 131801265 68338576 11598920 138402874 24768365);DSSTox:(DTXSID80198257);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137560850542 508.234 536 8.934 731128657535287395 731117771231741518 5458 +1 1 0.020 0.020 -493.570 0.998 0.940 32.573 C29H29NO7 [M + Na]+ C29H29NNaO7+ UDJDMGGEOXYBJP InChI=1S/C29H29NO7/c1-34-24-14-10-22(11-15-24)29(21-7-4-3-5-8-21,23-12-16-25(35-2)17-13-23)36-20-6-9-28(33)37-30-26(31)18-19-27(30)32/h3-5,7-8,10-17H,6,9,18-20H2,1-2H3 N-Succinimidyl-4-O-(4,4'-dimethoxytrityl)butyrate COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCCCC(=O)ON4C(=O)CCC4=O 4.000 130017 MESH:(130017);PUBCHEM:(130017);DSSTox:(DTXSID20154059);PUBMED:(null) 137438953542 526.184 536 8.935 731127984466931332 731117771269490258 5459 +1 1 0.036 0.036 -495.556 0.998 0.964 50.548 C29H35NO8 [M + Na]+ C29H35NNaO8+ QIUASFSNWYMDFS InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3 [(6E,9S,10R)-6-[[bis(prop-2-enyl)amino]methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-10-yl] acetate CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C(=CN(CC=C)CC=C)C4=C(C3=O)O)COC)C)C 1.700 58678818;9849735;9914803;20633258;134694645;163899756;163899757;163899758;59072931;126511429;73015407;60072535;138522793;131801265;68338576;11598920;138402874;24768365 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00071885);HMDB:(HMDB0258378);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(134694645 9914803 131801265 73015407 9849735);CHEBI:(65345);MESH:(9849735);PUBCHEM:(58678818 9849735 9914803 20633258 134694645 163899756 163899757 163899758 59072931 126511429 73015407 60072535 138522793 131801265 68338576 11598920 138402874 24768365);DSSTox:(DTXSID80198257);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137560850542 548.227 536 8.937 731127988468297375 731117771307238998 5460 +1 1 -Infinity -Infinity -269.330 1.000 1.000 108.269 C18H17O5 [M + H]+ C18H18O5+ YZKPZWIKGMGPQN InChI=1S/C18H17O5/c1-21-14-9-13(17(19)22-2)10-16(18(20)23-3)15(11-14)12-7-5-4-6-8-12/h4-11H,1-3H3 COC1=CC(=CC(=C([CH]1)C2=CC=CC=C2)C(=O)OC)C(=O)OC 2.700 134982264 PUBCHEM:(134982264) 2 314.116 536 8.937 731127909900594364 731117771344987738 5461 +1 1 0.513 0.513 -91.558 1.000 1.000 209.693 C12H16O4 [M + H]+ C12H17O4+ TXWGYXAWALNJBI InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3 Acoramol COC1=CC(=C(C=C1C=CCO)OC)OC 1.851 70682800;54339416;70478787 COCONUT:(CNP0172195);SUPERNATURAL:(SN0362998);PUBCHEM:(70682800 54339416 70478787);LOTUS:(Q105267055 Q105267054);PUBMED:(null) 271581250 225.113 536 8.937 731127916435320018 731117771424679522 5463 +1 1 0.012 0.061 -394.449 1.000 0.998 48.179 C19H28N2O6 [M + H]+ C19H29N2O6+ DYSBKEOCHROEGX InChI=1S/C19H28N2O6/c1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23) (S)-2-(((Benzyloxy)carbonyl)amino)-6-((tert-butoxycarbonyl)amino)hexanoic acid CC(C)(C)OC(=O)NCCCCC(C(=O)O)NC(=O)OCC1=CC=CC=C1 2.800 155640832;155640836;155640849;155640862;7269336;7269419;7269420;98765;294900;78467221 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00027505);PUBCHEM:(155640832 155640836 155640849 155640862 7269336 7269419 7269420 98765 294900 78467221);DSSTox:(DTXSID30178589 DTXSID40428486);PUBMED:(null) 137455992898 381.203 536 8.938 731127920768036061 731117771462428262 5464 +1 1 0.586 0.586 -129.536 1.000 1.000 168.013 C21H22O5 [M + H]+ C21H23O5+ UIWUAELYQAENKN InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3 4-methoxy-6-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C(=C3)OC)OCO4 4.500 52326143;52326144;52326145;52326146;53438828;51136584;162929135;162929136;162929137;162929138;131751072 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0198932);HMDB:(HMDB0030716);CHEBI:(175555);SUPERNATURAL:(SN0371684);PUBCHEM:(52326143 52326144 52326145 52326146 53438828 51136584 162929135 162929136 162929137 162929138 131751072);DSSTox:(DTXSID20701542);GNPS:(CCMSLIB00000846663);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137492435050 355.155 536 8.938 731128023201329073 731117771504371306 5465 +1 1 0.484 0.484 -291.765 1.000 1.000 116.863 C18H25NO3 [M + H]+ C18H26NO3+ PWLZXPUSJOUTMB InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20) Pipercallosidine CC(C)CNC(=O)C=CCCCCC1=CC2=C(C=C1)OCO2 4.418 5372065;584591 COCONUT:(CNP0274583);CHEBI:(69688);SUPERNATURAL:(SN0296991);PUBCHEM:(5372065 584591);LOTUS:(Q105215894 Q27138030);GNPS:(CCMSLIB00000855537);PUBMED:(null);KNAPSACK:(PWLZXPUSJOUTMB-UHFFFAOYSA-N) 271585394 304.191 536 8.941 731128027819257799 731117771542120046 5466 +1 2 0.112 0.112 -361.735 0.046 0.999 216.455 C19H25NO5 [M + K]+ C19H25KNO5+ AVTZKJSNUOLKAC InChI=1S/C19H25NO5/c1-23-17-11-14(12-18(24-2)19(17)25-3)7-9-20-8-6-13-4-5-15(21)16(22)10-13/h4-5,10-12,20-22H,6-9H2,1-3H3 4-(2-((2-(3,4,5-Trimethoxyphenyl)ethyl)amino)ethyl)-1,2-benzenediol COC1=CC(=CC(=C1OC)OC)CCNCCC2=CC(=C(C=C2)O)O 2.900 191375 MESH:(191375);PUBCHEM:(191375);DSSTox:(DTXSID00204102);PUBMED:(null) 137438953542 386.137 536 8.942 731127953206783334 731117771584063090 5467 +1 1 0.058 0.058 -539.529 0.924 0.917 52.844 C37H40N2O9 [M + Na]+ C37H40N2NaO9+ QUUGPBUQRSHHLR InChI=1S/C37H40N2O9/c1-44-27-10-7-23(8-11-27)13-14-47-32-12-9-25(16-33(32)45-2)29(18-35(42)46-3)37-36(43)31(40)17-28(48-37)22-38-19-24-15-26(21-38)30-5-4-6-34(41)39(30)20-24/h4-12,16-17,24,26,29,43H,13-15,18-22H2,1-3H3 methyl 3-[3-hydroxy-4-oxo-6-({6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}methyl)-4H-pyran-2-yl]-3-{3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl}propanoate COC1=CC=C(C=C1)CCOC2=C(C=C(C=C2)C(CC(=O)OC)C3=C(C(=O)C=C(O3)CN4CC5CC(C4)C6=CC=CC(=O)N6C5)O)OC 3.600 102564725;100000700;100000705;162858023;100623872;100623890 COCONUT:(CNP0120955);SUPERNATURAL:(SN0315801);PUBCHEM:(102564725 100000700 100000705 162858023 100623872 100623890) 3145730 679.263 537 8.942 731127926887525651 731117771621811830 5468 +1 1 0.437 0.674 -114.079 1.000 1.000 221.675 C21H20O6 [M + H]+ C21H21O6+ LODNQAFUIQQIPG InChI=1S/C21H20O6/c1-11-4-13(6-18-19(11)27-10-26-18)21-15-8-22-20(14(15)7-23-21)12-2-3-16-17(5-12)25-9-24-16/h2-6,14-15,20-21H,7-10H2,1H3 6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methyl-2H-1,3-benzodioxole CC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C=C5)OCO6 3.000 162861597;162861598 COCONUT:(CNP0124710);SUPERNATURAL:(SN0210881);PUBCHEM:(162861597 162861598) 3145730 369.134 537 8.944 731127950715366743 731117771659560570 5469 +1 1 0.071 0.096 -326.366 1.000 0.999 137.203 C27H26O6 [M + H]+ C27H27O6+ KSASGEDCUMBJKG InChI=1S/C27H26O6/c1-16-6-7-17(2)19(10-16)15-32-20-8-9-21-22(14-20)33-23(26(21)28)11-18-12-24(29-3)27(31-5)25(13-18)30-4/h6-14H,15H2,1-5H3 6-[(2,5-dimethylphenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one CC1=CC(=C(C=C1)C)COC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 5.700 1805947;3704117 COCONUT:(CNP0379342);SUPERNATURAL:(SN0193864);PUBCHEM:(1805947 3704117) 3145730 447.181 537 8.944 731128005904019236 731117771701503614 5470 +1 1 0.049 0.049 -674.760 1.000 0.949 65.339 C31H36N2O10 [M + H]+ C31H37N2O10+ KQZPCMCHSNXHQH InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38) 3-{4-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]phenyl}-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 5.000 16397684;3300517 COCONUT:(CNP0370811);SUPERNATURAL:(SN0193071);PUBCHEM:(16397684 3300517) 3145730 597.245 537 8.947 731127957396893090 731117771739252354 5471 +1 1 0.470 0.470 -227.676 0.995 0.993 50.351 C15H17NO3S [M + H]+ C15H18NO3S+ AKERMQMZMBQQPR InChI=1S/C15H17NO3S/c17-15(16-6-1-8-20-9-7-16)5-3-12-2-4-13-14(10-12)19-11-18-13/h2-5,10H,1,6-9,11H2 3-(1,3-Benzodioxol-5-yl)-1-(1,4-thiazepan-4-yl)prop-2-en-1-one C1CN(CCSC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.454 103597926 PUBCHEM:(103597926) 2 292.101 537 8.947 731127959745703353 731117771814749834 5473 +1 1 0.169 0.797 -104.698 1.000 1.000 88.767 C15H17NO3 [M + H]+ C15H18NO3+ BLPUOQGPBJPXRL InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2 Ilepcimide C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.826 21580212;641115;54930 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0127219);HMDB:(HMDB0248485);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(54930 641115);CHEBI:(177671);SUPERNATURAL:(SN0028911);MESH:(54930 641115);PUBCHEM:(21580212 641115 54930);DSSTox:(DTXSID60865096);LOTUS:(Q104938087 Q23823893 Q5997605);PUBMED:(null) 137798615150 260.128 537 8.947 731128033368322036 731117771777001094 5472 +1 1 0.616 0.616 -27.657 1.000 1.000 86.768 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 537 8.948 731127956079881612 731117771856692878 5474 +1 1 0.042 0.042 -134.605 0.810 0.059 3.456 C8H17NO3 [M + K]+ C8H17KNO3+ LPXDRBWCBNPDTJ InChI=1S/C8H17NO3/c1-6(2)7(8(11)12)9-4-3-5-10/h6-7,9-10H,3-5H2,1-2H3,(H,11,12) N-(3-Hydroxypropyl)-L-valine CC(C)C(C(=O)O)NCCCO -1.900 43468391;54046434;141046850 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0255001);BloodExposome:(54046434);MESH:(43468391 54046434);PUBCHEM:(43468391 54046434 141046850);PUBMED 20971598 214.084 537 8.949 731127962023210451 731117771932190358 5476 +1 1 0.248 0.248 -140.513 0.872 0.325 40.075 C18H19NO4 [M + Na]+ C18H19NNaO4+ SSKKNVDGEGQKNN InChI=1S/C18H19NO4/c20-17(15-7-3-1-4-8-15)22-13-11-19-12-14-23-18(21)16-9-5-2-6-10-16/h1-10,19H,11-14H2 Ethanol, 2,2'-iminobis-, dibenzoate (ester) C1=CC=C(C=C1)C(=O)OCCNCCOC(=O)C2=CC=CC=C2 2.900 3084898 PUBCHEM:(3084898);DSSTox:(DTXSID6068488) 137438953474 336.121 537 8.952 731127992251559640 731117771969939098 5477 +1 1 0.034 0.034 -340.954 0.444 0.016 9.529 C25H28N2O4 [M + Na]+ C25H28N2NaO4+ YAJRKBWQTXINPW InChI=1S/C25H28N2O4/c1-18-8-10-19(11-9-18)22-21(23(28)20-6-3-2-4-7-20)24(29)25(30)27(22)13-5-12-26-14-16-31-17-15-26/h2-4,6-11,22,28H,5,12-17H2,1H3 (5S)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CC1=CC=C(C=C1)C2C(=C(C3=CC=CC=C3)O)C(=O)C(=O)N2CCCN4CCOCC4 3.300 7367820;7367821;5502683;5502684;5772833;5966166;5966167;3250953;1283844;1283845;3946871 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(7367820 7367821 5502683 5502684 5772833 5966166 5966167 3250953 1283844 1283845 3946871) 67108866 443.195 537 8.953 731127968952200681 731117772007687838 5478 +1 1 0.042 0.042 -378.388 0.675 0.672 9.649 C16H30N6O5S [M + K]+ C16H30KN6O5S+ KYBUFPDZAVKFRI InChI=1S/C16H30N6O5S/c17-16(18)22-6-1-3-11(8-22)7-12(10-23)19-14(24)9-21-5-2-4-13(15(21)25)20-28(26)27/h11-13,20,23H,1-10H2,(H3,17,18)(H,19,24)(H,26,27) (3S)-1-[2-[[(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-oxo-3-(sulfinoamino)piperidine C1CC(CN(C1)C(=N)N)CC(CO)NC(=O)CN2CCCC(C2=O)NS(=O)O -1.200 23586115;23586116;449266 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23586115 23586116 449266);PUBMED:(null) 16777282 457.163 537 8.953 731127995531505378 731117772053825186 5479 +1 1 0.588 0.588 -94.628 1.000 1.000 143.924 C13H12O3 [M + H]+ C13H13O3+ IDYPDRFMVHXYEC InChI=1S/C13H12O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h2-8H,9H2,1H3 3,4-Methylenedioxycinnamylideneacetone CC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 2.487 74012103;22947870;131751248 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0138868);HMDB:(HMDB0032035);CHEBI:(174092);SUPERNATURAL:(SN0143058);PUBCHEM:(74012103 22947870 131751248);DSSTox:(DTXSID901260860);LOTUS:(Q105111613 Q105111611);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(IDYPDRFMVHXYEC-UHFFFAOYSA-N) 137760866362 217.086 537 8.954 731127958160256430 731117772095768230 5480 +1 1 0.635 0.635 -56.062 1.000 1.000 184.435 C23H30O7 [M + H]+ C23H31O7+ KKEKLEUWEJUCRA InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3 Rhaphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 4.100 14018327;10477119;10669698;25751148;25751149 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0320712);HMDB:(HMDB0030828);CHEBI:(175340);SUPERNATURAL:(SN0187837);PUBCHEM:(14018327 10477119 10669698 25751148 25751149);DSSTox:(DTXSID701129656);LOTUS:(Q105142161);GNPS:(CCMSLIB00000846707);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KKEKLEUWEJUCRA-UHFFFAOYSA-N) 137760870522 419.207 537 8.954 731127973213613588 731117772141905578 5481 +1 1 0.012 0.012 -406.897 1.000 1.000 68.169 C19H23NO4S [M + H]+ C19H24NO4S+ PCAMDPIZYVLVEN InChI=1S/C19H23NO4S/c1-15-3-5-16(6-4-15)11-13-20-19(21)12-14-25(22,23)18-9-7-17(24-2)8-10-18/h3-10H,11-14H2,1-2H3,(H,20,21) 3-[(4-methoxyphenyl)sulfonyl]-N-[2-(4-methylphenyl)ethyl]propanamide CC1=CC=C(C=C1)CCNC(=O)CCS(=O)(=O)C2=CC=C(C=C2)OC 2.700 4290528 SUPERNATURAL:(SN0281302);PUBCHEM:(4290528);PUBMED:(null) 1048642 362.143 537 8.955 731128661901557905 731117772179654318 5482 +1 1 0.443 0.443 -341.449 0.787 0.146 40.409 C30H34N2O8 [M + Na]+ C30H34N2NaO8+ PBNLNUDRWRYLFB InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3 1-[2,4-bis(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2 3.000 163023285 COCONUT:(CNP0300277);SUPERNATURAL:(SN0280923);PUBCHEM:(163023285) 3145730 573.222 537 8.957 731128009997659952 731117772221597362 5483 +1 1 0.724 0.724 -140.538 1.000 1.000 57.222 C15H19NO3S [M + H]+ C15H20NO3S+ ULSHCRDABKIVFW InChI=1S/C15H19NO3S/c17-15(9-20-12-3-1-2-4-12)16-8-11-5-6-13-14(7-11)19-10-18-13/h5-7,12H,1-4,8-10H2,(H,16,17) N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylsulfanylacetamide C1CCC(C1)SCC(=O)NCC2=CC3=C(C=C2)OCO3 3.047 2517410 PUBCHEM:(2517410);PUBMED 66 294.117 537 8.957 731127977609244221 731117772259346102 5484 +1 1 0.048 0.048 -413.528 1.000 0.997 85.244 C31H38N2O5 [M + H]+ C31H39N2O5+ SYHYUYXIFUNFHB InChI=1S/C31H38N2O5/c1-4-31(37)16-13-26-24-10-9-22-17-23(11-14-29(22,2)25(24)12-15-30(26,31)3)33-38-19-27(34)32-18-20-5-7-21(8-6-20)28(35)36/h1,5-8,17,24-26,37H,9-16,18-19H2,2-3H3,(H,32,34)(H,35,36) 4-({2-[({1-ethynyl-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ylidene}amino)oxy]acetamido}methyl)benzoic acid CC12CCC(=NOCC(=O)NCC3=CC=C(C=C3)C(=O)O)C=C1CCC4C2CCC5(C4CCC5(C#C)O)C 4.791 154804167;95371646;163079752;16401936;135639209;71753191;3814439 COCONUT:(CNP0385146);SUPERNATURAL:(SN0358621);PUBCHEM:(154804167 95371646 163079752 16401936 135639209 71753191 3814439) 3145730 519.286 537 8.958 731127979228245588 731117772297094842 5485 +1 1 0.061 0.061 -502.837 1.000 0.988 49.698 C29H32N2O7 [M + H]+ C29H33N2O7+ NOHDIBNMFNLOAX InChI=1S/C29H32N2O7/c1-4-6-17-36-24-12-14-25(15-13-24)37-20-28(32)31-30-19-21-7-16-26(27(18-21)35-5-2)38-29(33)22-8-10-23(34-3)11-9-22/h7-16,18-19H,4-6,17,20H2,1-3H3,(H,31,32) [4-[[[2-(4-Butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate CCCCOC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OC)OCC 5.800 9639820;5943827;3874514 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9639820 5943827 3874514) 67108866 521.229 538 8.958 731127981279260266 731117772339037886 5486 +1 1 0.178 0.178 -359.443 1.000 1.000 54.244 C20H26N2O4 [M + H]+ C20H27N2O4+ QQQIECGTIMUVDS InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23) CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC 2.655 25273209;71749646;3792 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0253722);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(3792 129791);SUPERNATURAL:(SN0312568);MESH:(3792);PUBCHEM:(25273209 71749646 3792);GNPS:(CCMSLIB00000085004);COCONUT:(CNP0464102);NORMAN:(NS00017269);CHEBI:(94809);DSSTox:(DTXSID5046693 DTXSID7048320);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137564000366 359.197 538 8.959 731127970122411515 731117772414535362 5487 +1 3 0.094 0.094 -170.617 0.041 0.033 32.151 C17H17F2N5O2 [M + Na]+ C17H17F2N5NaO2+ WKHKTKCWPRKYMV InChI=1S/C17H17F2N5O2/c1-9(2)14-7-16(26)24-17(20-10(3)22-24)23(14)8-15(25)21-13-5-11(18)4-12(19)6-13/h4-7,9H,8H2,1-3H3,(H,21,25) N-(3,5-difluorophenyl)-2-(2-methyl-7-oxo-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide CC1=NN2C(=O)C=C(N(C2=N1)CC(=O)NC3=CC(=CC(=C3)F)F)C(C)C 2.900 100760566 PUBCHEM:(100760566) 2 384.125 538 8.960 731127991265898168 731117772452284102 5489 +1 1 0.010 0.010 -294.306 0.994 0.999 14.749 C15H20FNO5 [M + K]+ C15H20FKNO5+ SZHPPMLKEQYTMY InChI=1S/C15H20FNO5/c1-15(2,3)22-14(20)17-12(13(18)19)9-21-8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19) 3-[(3-Fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid CC(C)(C)OC(=O)NC(COCC1=CC(=CC=C1)F)C(=O)O 2.000 17973766;69272734 PUBCHEM:(17973766 69272734) 2 352.095 538 8.960 731127972194397704 731117772531975886 5491 +1 1 0.015 0.015 -671.674 0.939 0.927 80.861 C34H41NO12 [M + H]+ C34H42NO12+ WTXCYTUVAPRTCX InChI=1S/C34H41NO12/c1-14(36)9-23-44-15(2)13-35-20-10-24(45-16(3)33(20)47-23)46-22-12-34(42,17(4)37)11-19-26(22)32(41)28-27(30(19)39)29(38)18-7-6-8-21(43-5)25(18)31(28)40/h6-8,14-16,20,22-24,33,35-36,39,41-42H,9-13H2,1-5H3 8-acetyl-6,8,11-trihydroxy-10-{[2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy}-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione CC1CNC2CC(OC(C2OC(O1)CC(C)O)C)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)C)O 2.522 163052020;10100824 COCONUT:(CNP0336088);SUPERNATURAL:(SN0419893);PUBCHEM:(163052020 10100824) 3145730 656.267 538 8.960 731128061877006602 731117772494227146 5490 +1 1 0.349 0.349 -92.933 1.000 0.998 53.695 C23H30O7 [M + Na]+ C23H30NaO7+ VGUAMWQXVLMWPW InChI=1S/C23H30O7/c1-15(10-17-13-18(25-2)22(29-6)19(14-17)26-3)30-23-20(27-4)11-16(8-7-9-24)12-21(23)28-5/h7-8,11-15,24H,9-10H2,1-6H3 3-(3,5-dimethoxy-4-{[1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxy}phenyl)prop-2-en-1-ol CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)C=CCO)OC 3.900 101833728;101833729;162919007;11339088;72807464 COCONUT:(CNP0188399);SUPERNATURAL:(SN0389896);PUBCHEM:(101833728 101833729 162919007 11339088 72807464);LOTUS:(Q105286058) 271581186 441.189 538 8.960 731128065190506794 731117772657805018 5494 +1 1 0.058 0.058 -332.824 1.000 1.000 140.684 C17H29NO2 [M + H]+ C17H30NO2+ YBLUWQKZNIXACU InChI=1S/C17H29NO2/c1-12(2)15-8-7-13(3)10-16(15)20-17(19)14-6-5-9-18(4)11-14/h6,12-13,15-16H,5,7-11H2,1-4H3 1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid (1R,3R,4S)-p-menthane-3-yl ester CC1CCC(C(C1)OC(=O)C2=CCCN(C2)C)C(C)C 4.000 101250508 TeroMol:(TKC086290);PUBCHEM:(101250508) 8388610 280.228 538 8.962 731127974400601642 731117772699748062 5495 +1 1 0.866 0.936 -58.131 1.000 1.000 305.788 C12H16O3 [M + H]+ C12H17O3+ RKFAZBXYICVSKP InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 A-Asarone CC=CC1=CC(=C(C=C1OC)OC)OC 2.792 5281758;636822;17903 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0031469 HMDB0246912);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(636822 5281758 17903);SUPERNATURAL:(SN0327662);HSDB:(2883-98-9);MESH:(17903 636822 5281758);FooDB:(FDB008006);PUBCHEM:(5281758 636822 17903);COCONUT:(CNP0204500);NORMAN:(NS00018012 NS00076210);CHEBI:(10353 68146 78308 78309);KEGG:(C10430 C17846);DSSTox:(DTXSID00871878 DTXSID20197784 DTXSID601020057);LOTUS:(Q105238396 Q27089385 Q419658);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(RKFAZBXYICVSKP-UHFFFAOYSA-N) 138503521150 209.118 538 8.962 731127977005264434 731117772745885410 5496 +1 1 0.609 0.609 -115.174 1.000 0.500 157.603 C22H26O6 [M + H]+ C22H27O6+ VEQBQKQQMKJDES InChI=1S/C22H26O6/c1-11-7-13-8-15(23-3)19(24-4)21(25-5)17(13)18-14(12(11)2)9-16-20(22(18)26-6)28-10-27-16/h8-9,11-12H,7,10H2,1-6H3 3,4,5,18-tetramethoxy-9,10-dimethyl-14,16-dioxatetracyclo[9.7.0.0²,⁷.0¹³,¹⁷]octadeca-1(18),2(7),3,5,11,13(17)-hexaene CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C1C)OCO4)OC)OC)OC)OC 4.700 162807487;162807488;162807489;162807490;71676124 COCONUT:(CNP0046358);PUBCHEM:(162807487 162807488 162807489 162807490 71676124) 2097154 387.181 538 8.962 731127986966736527 731117772792022758 5497 +1 1 0.265 0.398 -112.062 1.000 1.000 181.638 C11H14O4 [M + H]+ C11H15O4+ JFWTZKQUFCDLNG InChI=1S/C11H14O4/c1-7(12)4-8-5-9(14-2)11(13)10(6-8)15-3/h5-6,13H,4H2,1-3H3 1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one CC(=O)CC1=CC(=C(C(=C1)OC)O)OC 1.100 177043 COCONUT:(CNP0272972);SUPERNATURAL:(SN0164387);PUBCHEM:(177043);DSSTox:(DTXSID5075076);PUBMED:(null) 137442099266 211.097 538 8.963 731127989072277162 731117772833965802 5498 +1 1 0.300 0.342 -182.787 1.000 1.000 193.922 C18H23NO3 [M + H]+ C18H24NO3+ AXDKDWWPOMVARR InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h4,8-10,13H,1-3,5-7,11-12,14H2 1-[(2E)-7-(3,4-Methylenedioxyphenyl)-2-Heptenoyl]Pyrrolidine C1CCN(C1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3 3.800 85214940;10638035 COCONUT:(CNP0146100);CHEBI:(70094);SUPERNATURAL:(SN0017731);PUBCHEM:(85214940 10638035);PUBMED:(null) 3145826 302.176 538 8.963 731128002020093688 731117772913657582 5499 +1 1 0.019 0.019 -487.331 1.000 1.000 133.282 C33H45NO6 [M + H]+ C33H46NO6+ NDUAAJIQFBCKLT InChI=1S/C33H45NO6/c1-20(2)10-8-13-27(36)25-17-23(16-22-11-6-5-7-12-22)18-26-29-21(3)30(39-28(29)14-9-15-34(25)26)32-31(38-4)24(19-35)33(37)40-32/h5-7,11-12,14,20-21,23,25-27,29,35-36H,8-10,13,15-19H2,1-4H3 5-[13-benzyl-11-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.0²,⁶]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxy-2,5-dihydrofuran-2-one CC1C2C3CC(CC(N3CCC=C2OC1=C4C(=C(C(=O)O4)CO)OC)C(CCCC(C)C)O)CC5=CC=CC=C5 5.600 162812319;162812320;162812321 COCONUT:(CNP0064781);SUPERNATURAL:(SN0242711);PUBCHEM:(162812319 162812320 162812321) 3145730 552.333 538 8.963 731128004419235609 731117772993349366 5502 +1 1 0.405 0.405 -77.414 1.000 1.000 268.180 C15H18O3 [M + H]+ C15H19O3+ HOIDSLSDZLEMRW InChI=1S/C15H18O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h7-8,11,13H,3-6H2,1-2H3 5,8-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-azuleno[6,5-b]furan-2,7-dione CC1CC2C(CC3=C1C(=O)CC3C)C(=C)C(=O)O2 1.800 75011987;44398257;44398292 COCONUT:(CNP0186198);TeroMol:(TKC102719 TKC040101);SUPERNATURAL:(SN0131071);PUBCHEM:(75011987 44398257 44398292);LOTUS:(Q105031290);PUBMED:(null) 279969858 247.133 538 8.963 731128070974452084 731117773035292410 5503 +1 1 0.230 0.230 -136.246 1.000 1.000 120.997 C13H14O3 [M + H]+ C13H15O3+ WYZRFRHDHZZWIH InChI=1S/C13H14O3/c1-14-11-8-12(15-2)13(16-3)10-7-5-4-6-9(10)11/h4-8H,1-3H3 1,2,4-trimethoxynaphthalene COC1=CC(=C(C2=CC=CC=C21)OC)OC 3.100 6431119 COCONUT:(CNP0330800);SUPERNATURAL:(SN0423819);PUBCHEM:(6431119);DSSTox:(DTXSID50424030);LOTUS:(Q82236436);KNAPSACK:(WYZRFRHDHZZWIH-UHFFFAOYSA-N) 137710534674 219.102 538 8.964 731128075579797931 731117773073041150 5504 +1 1 -Infinity -Infinity -437.616 1.000 1.000 144.556 C19H19O5 [M + H]+ C19H20O5+ TVJVGAPBSARYNB InChI=1S/C19H19O5/c1-12-5-6-13(9-18(12)23-3)15(20)11-16(21)14-7-8-17(22-2)19(10-14)24-4/h5-11H,1-4H3 CC1=C(C=C(C=C1)C(=O)[CH]C(=O)C2=CC(=C(C=C2)OC)OC)OC 3.400 60109748 PUBCHEM:(60109748) 2 328.131 538 8.964 731127997544771309 731117773152732934 5506 +1 1 0.067 0.067 -172.052 0.518 0.491 23.728 C13H12N2O [M + H]+ C13H13N2O+ IPNZONAZPKLNST InChI=1S/C13H12N2O/c1-10-4-2-3-5-12(10)13(16)15-11-6-8-14-9-7-11/h2-9H,1H3,(H,14,15,16) 2-methyl-N-(pyridin-4-yl)benzamide CC1=CC=CC=C1C(=O)NC2=CC=NC=C2 2.467 4250390 PUBCHEMANNOTATIONBIO;PUBCHEM:(4250390);PUBMED 16777282 213.102 538 8.964 731128002871537422 731117773110789890 5505 +1 1 0.066 0.066 -425.511 1.000 0.980 135.353 C25H35NO7 [M + H]+ C25H36NO7+ JITVBCJLUPSDDU InChI=1S/C25H35NO7/c1-26-25(12-13-27)33-22-11-7-18(15-24(22)32-3)5-9-20(29)16-19(28)8-4-17-6-10-21(30)23(14-17)31-2/h6-7,10-11,14-15,20,25-27,29-30H,4-5,8-9,12-13,16H2,1-3H3 5-hydroxy-7-{4-[3-hydroxy-1-(methylamino)propoxy]-3-methoxyphenyl}-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one CNC(CCO)OC1=C(C=C(C=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)OC 2.400 162831928;162831929 COCONUT:(CNP0094240);SUPERNATURAL:(SN0166622);PUBCHEM:(162831928 162831929) 3145730 462.249 538 8.964 731128052557262998 731117773278562066 5509 +1 1 0.023 0.023 -336.976 0.996 0.994 109.532 C24H28N2O4 [M + K]+ C24H28KN2O4+ FWFANWRHTNIGSD InChI=1S/C24H28N2O4/c1-17-7-8-22-21(13-17)25-23(27)14-18-9-11-26(15-19(18)10-12-29-22)24(28)16-30-20-5-3-2-4-6-20/h2-8,13,18-19H,9-12,14-16H2,1H3,(H,25,27) (5R,10S)-16-methyl-7-(2-phenoxyacetyl)-2-oxa-7,13-diazatricyclo[12.4.0.05,10]octadeca-1(14),15,17-trien-12-one CC1=CC2=C(C=C1)OCCC3CN(CCC3CC(=O)N2)C(=O)COC4=CC=CC=C4 3.300 137954459 SUPERNATURAL:(SN0097183);PUBCHEM:(137954459) 1048578 447.167 538 8.964 731128073230987647 731117773358253846 5510 +1 1 -Infinity -Infinity -332.955 1.000 1.000 221.431 C21H30NO3 [M + K]+ C21H30KNO3+ BKBMEQAPVXIWKW InChI=1S/C21H30NO3/c1-3-22-10-19(2)6-5-15(23)21-12-8-11-4-7-20(25,16(12)17(11)24)13(18(21)22)9-14(19)21/h11,13,15,17-18,23-25H,3-10H2,1-2H3 CCN1CC2(CCC(C34C1C(C[C]23)C5(CCC6CC4=C5C6O)O)O)C 0.300 146166846 PUBCHEM:(146166846) 2 383.186 538 8.964 731128089177731591 731117773236619022 5508 +1 1 -Infinity -Infinity -273.706 1.000 1.000 84.025 C19H28O15 [M + Na]+ C19H28NaO15+ GPMNDXUVKAVRCN InChI=1S/C19H28O15/c1-6(20)30-13-14(31-7(2)21)16(32-8(3)22)19(34-15(13)18(27)28-4)29-5-9-10(23)11(24)12(25)17(26)33-9/h9-17,19,23-26H,5H2,1-4H3 methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate CC(=O)OC1C(C(OC(C1OC(=O)C)OCC2C(C(C(C(O2)O)O)O)O)C(=O)OC)OC(=O)C -3.000 11799426 PUBCHEM:(11799426) 2 519.130 538 8.964 731128181070738169 731117773400196890 5512 +1 1 0.182 0.312 -133.889 1.000 1.000 299.964 C13H16O2 [M + H]+ C13H17O2+ ICIIMFRGWJJFIH InChI=1S/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3 1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-ol CC(C1=CC2=C(C=C1)OC(C=C2)(C)C)O 2.773 156221 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0234741);HMDB:(HMDB0031553);CHEBI:(180839);SUPERNATURAL:(SN0141809);PUBCHEM:(156221);DSSTox:(DTXSID60992518);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137492430954 205.123 538 8.965 731128176339563206 731117773526026018 5514 +1 1 0.497 0.497 -61.085 1.000 0.500 177.623 C23H30O7 [M + H3N + H]+ C23H34NO7+ KKEKLEUWEJUCRA InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3 Rhaphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 4.100 14018327;10477119;10669698;25751148;25751149 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0320712);HMDB:(HMDB0030828);CHEBI:(175340);SUPERNATURAL:(SN0187837);PUBCHEM:(14018327 10477119 10669698 25751148 25751149);DSSTox:(DTXSID701129656);LOTUS:(Q105142161);GNPS:(CCMSLIB00000846707);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KKEKLEUWEJUCRA-UHFFFAOYSA-N) 137760870522 436.233 538 8.966 731128058043412701 731117773614106410 5517 +1 1 0.160 0.246 -80.177 1.000 1.000 235.989 C23H30O7 [M - H2O + H]+ C23H29O6+ BJMZZPKIBSAQBA InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3 Rel-(7R8S7'S8'S)-4'-Hydroxy-3453'5'-Pentamethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 102520995;14352166;14352167;162936778;76335614;24796592 COCONUT:(CNP0206961);SUPERNATURAL:(SN0027293);PUBCHEM:(102520995 14352166 14352167 162936778 76335614 24796592);LOTUS:(Q104937190 Q103816797 Q104937189 Q104937191);PUBMED:(null) 271581250 401.196 538 8.966 731128010282872634 731117773756712758 5520 +1 1 0.285 0.285 -206.442 1.000 1.000 253.537 C22H24O5 [M + H]+ C22H25O5+ XNUMJZSIIZPBPX InChI=1S/C22H24O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-12H,1-6H3 2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylfuran CC1=C(OC(=C1C)C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC 4.900 11760366 COCONUT:(CNP0138032);SUPERNATURAL:(SN0435256);PUBCHEM:(11760366);PUBMED:(null) 3145794 369.170 538 8.966 731128018142998398 731117773710575410 5519 +1 1 0.061 0.061 -133.072 1.000 0.500 40.483 C13H18O3 [M + H]+ C13H19O3+ APEODKDQAWQDLW InChI=1S/C13H18O3/c1-9(2)8-10-4-6-11(7-5-10)13(3,16)12(14)15/h4-7,9,16H,8H2,1-3H3,(H,14,15) 2-(4-Isobutylphenyl)-2-hydroxypropionic acid, (R)- CC(C)CC1=CC=C(C=C1)C(C)(C(=O)O)O 2.684 5228577;71587961;71587962 BloodExposome:(5228577);PUBCHEM:(5228577 71587961 71587962);DSSTox:(DTXSID20874462) 137443147778 223.133 538 8.969 731128019388706697 731117773794461498 5521 +1 1 0.079 0.079 -375.065 0.997 0.996 81.887 C17H34N4O9 [M + H]+ C17H35N4O9+ CSXUCFJGRDYYMI InChI=1S/C17H34N4O9/c18-3-5-1-8(23)10(21)16(27-5)29-14-7(20)2-6(19)11(24)15(14)30-17-13(26)12(25)9(4-22)28-17/h5-17,22-26H,1-4,18-21H2 4-O-(2,6-Diamino-2,4,6-trideoxy-alpha-D-glucopyranosyl)-5-O-(beta-D-xylofuranosyl)-2-deoxy-D-streptamine C1C(OC(C(C1O)N)OC2C(CC(C(C2OC3C(C(C(O3)CO)O)O)O)N)N)CN -5.900 101713755;3041560 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(101713755 3041560);DSSTox:(DTXSID90969415) 137506062338 439.242 538 8.969 731128039458451466 731117773836404542 5522 +1 1 0.198 0.198 -295.509 1.000 1.000 77.215 C30H34N2O8 [M + H]+ C30H35N2O8+ PBNLNUDRWRYLFB InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3 1-[2,4-bis(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2 3.000 163023285 COCONUT:(CNP0300277);SUPERNATURAL:(SN0280923);PUBCHEM:(163023285) 3145730 551.240 538 8.969 731128281889224091 731117773878347586 5523 +1 1 0.133 0.133 -414.385 1.000 1.000 102.210 C28H29NO7 [M + H]+ C28H30NO7+ ICUAPJINGJGHPQ InChI=1S/C28H29NO7/c1-34-24-15-19(6-9-23(24)32)27-22(16-30)21-13-18(14-25(35-2)28(21)36-27)5-10-26(33)29-12-11-17-3-7-20(31)8-4-17/h3-10,13-15,22,27,30-32H,11-12,16H2,1-2H3,(H,29,33) Grossamide K COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC(=O)NCCC4=CC=C(C=C4)O 3.500 101204054;75251062;102004651;162948409;46910181;133562014 COCONUT:(CNP0219018);SUPERNATURAL:(SN0142140);PUBCHEM:(101204054 75251062 102004651 162948409 46910181 133562014);LOTUS:(Q105111169 Q105111170);KNAPSACK:(ICUAPJINGJGHPQ-UHFFFAOYSA-N) 271581202 492.203 538 8.969 731128096408711698 731117773916096326 5524 +1 1 0.435 0.435 -58.511 1.000 0.333 264.476 C15H18O3 [M - H2O + H]+ C15H17O2+ PLMAJOXIMBOLBY InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10-11,13-14,16H,3-5H2,1-2H3 CC1=C2C(C=C(C2C3C(CC1)C(=C)C(=O)O3)C)O 2.255 TeroMol:(TKC037517) 8388608 229.123 538 8.969 731128016872124252 731117773958039370 5525 +1 2 0.037 0.037 -370.515 0.011 0.030 55.616 C26H22N6O4 [M + K]+ C26H22KN6O4+ UDKDYQGTCXKZSE InChI=1S/C26H22N6O4/c1-31-24(33)20(25(34)32(26(31)35)12-7-13-36-2)22-16-9-4-3-8-15(16)21(30-22)17(14-27)23-28-18-10-5-6-11-19(18)29-23/h3-6,8-11,30,33H,7,12-13H2,1-2H3 CN1C(=C(C(=O)N(C1=O)CCCOC)C2=C3C=CC=CC3=C(N2)C(=C4N=C5C=CC=CC5=N4)C#N)O 1.100 135764806 NORMAN:(NS00056031);PUBCHEM:(135764806);DSSTox:(DTXSID001100344) 137439215618 521.132 538 8.970 731128225144484797 731117773995788110 5526 +1 1 0.274 0.274 -289.018 1.000 0.989 75.817 C21H21NO5 [M + H]+ C21H22NO5+ DXLWUAPNQCBMHL InChI=1S/C21H21NO5/c1-14-11-21(24)27-19-12-17(7-8-18(14)19)26-13-20(23)22-10-9-15-3-5-16(25-2)6-4-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23) N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NCCC3=CC=C(C=C3)OC 3.660 1800219 COCONUT:(CNP0342624);SUPERNATURAL:(SN0078105);PUBCHEM:(1800219);DSSTox:(DTXSID701325688);PUBMED:(null) 137442099266 368.150 538 8.971 731128020785409946 731117774033536850 5527 +1 1 0.415 0.415 -148.757 1.000 1.000 124.961 C17H27NO [M + H]+ C17H28NO+ BQSJNUCEQQSAKU InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19) Dodeca-2E,4E,8Z,10E-Tetraenoic Acid 2-Methylbutylamide CCC(C)CNC(=O)C=CC=CCCC=CC=CC 4.600 5367637;162885251;557378;54576105;54576323 COCONUT:(CNP0151615);SUPERNATURAL:(SN0032874);PUBCHEM:(5367637 162885251 557378 54576105 54576323);LOTUS:(Q104944545 Q104944548) 271581186 262.217 538 8.971 731128021565550501 731117774071285590 5528 +1 1 0.540 0.602 -92.622 1.000 1.000 92.644 C21H22O7 [M + H]+ C21H23O7+ DZBHCHXEAGTVGF InChI=1S/C21H22O7/c1-24-18-8-13(9-19(25-2)20(18)22)6-15-14(10-26-21(15)23)5-12-3-4-16-17(7-12)28-11-27-16/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3 4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4 3.400 101353301;14213274;10045680;11176633;10894475 COCONUT:(CNP0151000);SUPERNATURAL:(SN0079373);PUBCHEM:(101353301 14213274 10045680 11176633 10894475);LOTUS:(Q104991702 Q104991700);PUBMED:(null) 271581250 387.145 538 8.971 731128040343449621 731117774109034330 5529 +1 1 0.695 0.695 -70.186 1.000 0.500 124.032 C21H22O7 [M + H3N + H]+ C21H26NO7+ DZBHCHXEAGTVGF InChI=1S/C21H22O7/c1-24-18-8-13(9-19(25-2)20(18)22)6-15-14(10-26-21(15)23)5-12-3-4-16-17(7-12)28-11-27-16/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3 4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4 3.400 101353301;14213274;10045680;11176633;10894475 COCONUT:(CNP0151000);SUPERNATURAL:(SN0079373);PUBCHEM:(101353301 14213274 10045680 11176633 10894475);LOTUS:(Q104991702 Q104991700);PUBMED:(null) 271581250 404.171 538 8.972 731128056978059448 731117774150977374 5530 +1 6 0.124 0.124 -191.339 0.015 0.069 5.564 C24H25N5O3 [M + H]+ C24H26N5O3+ HBOXKBBLHRQTMS InChI=1S/C24H25N5O3/c30-22(19-10-4-1-5-11-19)25-16-28-29(17-26-23(31)20-12-6-2-7-13-20)18-27-24(32)21-14-8-3-9-15-21/h1-15,28H,16-18H2,(H,25,30)(H,26,31)(H,27,32) N-({1,2-bis[(phenylformamido)methyl]hydrazin-1-yl}methyl)benzamide C1=CC=C(C=C1)C(=O)NCNN(CNC(=O)C2=CC=CC=C2)CNC(=O)C3=CC=CC=C3 3.200 71676937 COCONUT:(CNP0058223);PUBCHEM:(71676937) 2097154 432.203 538 8.974 731128045116567622 731117774226474854 5532 +1 1 0.051 0.073 -157.426 1.000 1.000 15.903 C14H15NO3 [M + Na]+ C14H15NNaO3+ MBIXFPRWTFYWGK InChI=1S/C14H15NO3/c1-4-18-14(17)13(16)12(8-15)11-7-5-6-9(2)10(11)3/h5-7,16H,4H2,1-3H3 Ethyl beta-cyano-2,3-dimethyl-alpha-hydroxycinnamate CCOC(=O)C(=C(C#N)C1=CC=CC(=C1C)C)O 2.700 5882141;3637330 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5882141 3637330) 67108866 268.095 539 8.977 731128022823841708 731117774301972334 5534 +1 1 0.939 0.939 -62.022 1.000 1.000 49.747 C17H19NO4 [M + H]+ C17H20NO4+ VOXQNTWMJFAWIA InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2 1-{3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]oxirane-2-carbonyl}piperidine C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4 2.200 163089459;163089457;163089458;163089460;163089461;94203017;94203018;94203019;94203020;85308959;10902686 COCONUT:(CNP0406641);NORMAN:(NS00097128);SUPERNATURAL:(SN0396166);PUBCHEM:(163089459 163089457 163089458 163089460 163089461 94203017 94203018 94203019 94203020 85308959 10902686);GNPS:(CCMSLIB00000852178);PUBMED:(null) 3412034 302.139 539 8.977 731128098275176989 731117774268417898 5533 +1 1 0.193 0.193 -281.026 1.000 0.999 70.467 C21H30N2O7 [M + H]+ C21H31N2O7+ OKNCEFVDCITLPB InChI=1S/C21H30N2O7/c1-27-16-11-14(12-17(28-2)20(16)29-3)9-10-19(25)30-13-18(24)23-21(26)22-15-7-5-4-6-8-15/h11-12,15H,4-10,13H2,1-3H3,(H2,22,23,24,26) [2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate COC1=CC(=CC(=C1OC)OC)CCC(=O)OCC(=O)NC(=O)NC2CCCCC2 3.200 8019201 PUBCHEM:(8019201) 2 423.213 539 8.978 731128044508393527 731117774343915378 5535 +1 1 0.030 0.030 -461.114 0.992 0.998 36.972 C19H23NO7 [M + Na]+ C19H23NNaO7+ FSSDKCFLIWOWPM InChI=1S/C19H23NO7/c1-5-27-16(22)9-12(17-13(21)6-10(2)20-19(17)24)11-7-14(25-3)18(23)15(8-11)26-4/h6-8,12,23H,5,9H2,1-4H3,(H2,20,21,24) ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)propanoate CCOC(=O)CC(C1=CC(=C(C(=C1)OC)O)OC)C2=C(C=C(NC2=O)C)O 1.400 95792832;95792834;71692099 COCONUT:(CNP0404148);SUPERNATURAL:(SN0094550);PUBCHEM:(95792832 95792834 71692099) 3145730 400.138 539 8.979 731128046626517077 731117774381664118 5536 +1 1 0.242 0.403 -90.787 1.000 1.000 215.807 C12H14O4 [M + H]+ C12H15O4+ XKCIPTFOQRVXGG InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4-6H,7H2,1-3H3 4,7-dimethoxy-5-(prop-1-en-1-yl)-2H-1,3-benzodioxole CC=CC1=CC(=C2C(=C1OC)OCO2)OC 2.700 53397165;15559838;97106831 COCONUT:(CNP0269607);SUPERNATURAL:(SN0432373);MESH:(15559838);PUBCHEM:(53397165 15559838 97106831);DSSTox:(DTXSID401318670 DTXSID40694346);LOTUS:(Q82623424 Q105329407);PUBMED:(null) 137710534726 223.097 539 8.979 731128030583304146 731117774427801466 5537 +1 1 0.749 0.749 -137.705 1.000 1.000 56.821 C19H23NO7 [M + H]+ C19H24NO7+ IEZAXCQGTXSTRQ InChI=1S/C19H23NO7/c1-23-15-9-13(10-16(24-2)19(15)25-3)6-7-18(22)27-12-17(21)20-11-14-5-4-8-26-14/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,20,21) [2-(Furan-2-ylmethylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate COC1=CC(=CC(=C1OC)OC)CCC(=O)OCC(=O)NCC2=CC=CO2 1.900 8019337 PUBCHEM:(8019337) 2 378.155 539 8.981 731128032437186525 731117774465550206 5538 +1 1 0.012 0.012 -354.157 1.000 1.000 243.147 C22H31NO2 [M + H]+ C22H32NO2+ RYRYZEHIFNUTJM InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)15-19(6)24-21-13-9-10-14-22(21)25-20-12-8-7-11-18(20)5/h7-14,16-17,19H,15H2,1-6H3 o-(2-Diisopropylamino-1-methylethoxy)phenyl o-tolyl ether CC1=CC=CC=C1OC2=CC=CC=C2OC(C)CN(C(C)C)C(C)C 5.900 213388 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(213388);DSSTox:(DTXSID70949179) 137506062338 342.243 539 8.981 731128041530437664 731117774507493250 5539 +1 1 0.970 0.970 -51.913 1.000 0.998 99.451 C16H19NO2 [M + H]+ C16H20NO2+ QDAARMDLSCDBFU InChI=1S/C16H19NO2/c18-15-10-8-14(9-11-15)6-2-3-7-16(19)17-12-4-1-5-13-17/h2-3,6-11,18H,1,4-5,12-13H2 5-(4-hydroxyphenyl)-1-(piperidin-1-yl)penta-2,4-dien-1-one C1CCN(CC1)C(=O)C=CC=CC2=CC=C(C=C2)O 3.080 86001004;10131321;131752556 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0106771);HMDB:(HMDB0039125);CHEBI:(169029);SUPERNATURAL:(SN0302048);MESH:(10131321);FooDB:(FDB018637);PUBCHEM:(86001004 10131321 131752556);DSSTox:(DTXSID101319112);LOTUS:(Q105218687 Q27265139);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737326 258.149 539 8.981 731128044076380203 731117774549436294 5540 +1 1 0.204 0.204 -247.843 1.000 1.000 171.028 C27H24O6 [M + H]+ C27H25O6+ KNBZCYSSOZHKRK InChI=1S/C27H24O6/c28-20-6-3-16(4-7-20)1-2-17-9-21(29)15-25(18-5-8-26(32)27(33)13-18)24(10-17)19-11-22(30)14-23(31)12-19/h1-9,11-14,24-25,28,30-33H,10,15H2 Longusone A C1C(C(CC(=O)C=C1C=CC2=CC=C(C=C2)O)C3=CC(=C(C=C3)O)O)C4=CC(=CC(=C4)O)O 4.100 163048002;85129150;10388738 COCONUT:(CNP0330672);SUPERNATURAL:(SN0190061);PUBCHEM:(163048002 85129150 10388738);LOTUS:(Q105143316) 271581186 445.165 539 8.982 731128693237203346 731117774587185034 5541 +1 1 0.651 0.651 -152.679 1.000 0.999 70.252 C14H15NO3 [M + H]+ C14H16NO3+ ZOZBLVYNAYBARF InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3 1-[3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidin-2-one COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O 1.600 15165557;139699815 COCONUT:(CNP0267632);SUPERNATURAL:(SN0476353);PUBCHEM:(15165557 139699815);LOTUS:(Q105380789 Q105380790 Q105380791);PUBMED:(null) 271581250 246.113 539 8.985 731128045452111951 731117774629128078 5542 +1 1 0.059 0.059 -565.265 0.527 0.224 40.501 C30H37N5O7 [M + H]+ C30H38N5O7+ PKKIDZFGRQACGB InChI=1S/C30H37N5O7/c31-22(16-20-10-12-21(36)13-11-20)29(41)34-14-5-9-25(34)28(40)33-23(17-19-6-2-1-3-7-19)30(42)35-15-4-8-24(35)27(39)32-18-26(37)38/h1-3,6-7,10-13,22-25,36H,4-5,8-9,14-18,31H2,(H,32,39)(H,33,40)(H,37,38) Tyrosyl-prolyl-phenylalanyl-prolylglycine C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)NCC(=O)O 1.249 102565419;124930566;124930567;124930568;10370988;99939424;12770778;12770779;12770783;122318;3582574 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0249107);BloodExposome:(10370988 3582574 122318);MESH:(122318 3582574 10370988 12770779);PUBCHEM:(102565419 124930566 124930567 124930568 10370988 99939424 12770778 12770779 12770783 122318 3582574);DSSTox:(DTXSID20509444 DTXSID70992847);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493479502 580.276 539 8.988 731128058009858258 731117774666876818 5543 +1 1 0.287 0.287 -163.825 0.687 0.694 6.726 C22H26N2O4 [M + Na]+ C22H26N2NaO4+ GKGPNFRYMHAAEY InChI=1S/C22H26N2O4/c1-17-5-3-7-19(13-17)27-15-21(25)23-9-11-24(12-10-23)22(26)16-28-20-8-4-6-18(2)14-20/h3-8,13-14H,9-12,15-16H2,1-2H3 1,4-Bis((m-tolyloxy)acetyl)piperazine CC1=CC(=CC=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=CC=CC(=C3)C 3.100 1010722 BloodExposome:(1010722);PUBCHEM:(1010722) 4194306 405.179 540 8.992 731128046945284191 731117774704625558 5544 +1 1 0.055 0.055 -466.572 0.617 0.641 44.215 C29H37N5O6 [M + H]+ C29H38N5O6+ KRKLZVASLHEONG InChI=1S/C29H37N5O6/c1-19-7-4-5-8-22(19)30-29(39)31-23-11-10-21(17-25(23)40-3)18-26(35)34-12-6-9-24(34)27(36)33-15-13-32(14-16-33)20(2)28(37)38/h4-5,7-8,10-11,17,20,24H,6,9,12-16,18H2,1-3H3,(H,37,38)(H2,30,31,39) 2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)propanoic acid CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)N3CCCC3C(=O)N4CCN(CC4)C(C)C(=O)O)OC -0.200 23647853 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23647853) 16777218 552.281 540 8.993 731128228176966623 731117774742374298 5545 +1 1 0.185 0.185 -251.279 1.000 1.000 124.995 C18H21NO5 [M + H]+ C18H22NO5+ QGDBWUXDIODTEX InChI=1S/C18H21NO5/c1-13(20)24-18(2,3)11-19-17(21)7-5-4-6-14-8-9-15-16(10-14)23-12-22-15/h4-10H,11-12H2,1-3H3,(H,19,21) Corcovadine CC(=O)OC(C)(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 2.600 163037031;44445528;44445530 COCONUT:(CNP0316954);SUPERNATURAL:(SN0304477);PUBCHEM:(163037031 44445528 44445530);LOTUS:(Q104195783 Q105219947 Q105219950 Q105219945);PUBMED:(null) 271581250 332.150 540 8.993 731128051751956608 731117774780123038 5546 +1 1 0.868 0.868 -86.745 1.000 0.999 49.104 C16H19NO3 [M + H]+ C16H20NO3+ IAICLFDNTMSEJC InChI=1S/C16H19NO3/c18-11-14-6-4-13(10-15(14)12-19)5-7-16(20)17-8-2-1-3-9-17/h4-7,10-12,18-19H,1-3,8-9H2 3-[3,4-Bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-piperidin-1-ylprop-2-en-1-one C1CCN(CC1)C(=O)C=CC2=CC(=CO)C(=CO)C=C2 1.200 57069968 PUBCHEM:(57069968) 2 274.144 540 8.993 731128229481395179 731117774817871778 5547 +1 1 0.075 0.075 -337.961 1.000 0.983 29.109 C22H22N2O3 [M + H]+ C22H23N2O3+ DRCGCJBXZNCPEW InChI=1S/C22H22N2O3/c25-21(19-16-18-8-4-5-9-20(18)27-22(19)26)24-14-12-23(13-15-24)11-10-17-6-2-1-3-7-17/h1-9,16H,10-15H2 3-[Oxo-[4-(2-phenylethyl)-1-piperazinyl]methyl]-1-benzopyran-2-one C1CN(CCN1CCC2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4OC3=O 3.300 1245644 CHEBI:(109796);PUBCHEM:(1245644);PUBMED:(null) 98 363.171 540 8.995 731128047645732970 731117774855620518 5548 +1 1 0.063 0.063 -201.364 1.000 0.989 68.700 C22H26N2O4 [M + H]+ C22H27N2O4+ GKGPNFRYMHAAEY InChI=1S/C22H26N2O4/c1-17-5-3-7-19(13-17)27-15-21(25)23-9-11-24(12-10-23)22(26)16-28-20-8-4-6-18(2)14-20/h3-8,13-14H,9-12,15-16H2,1-2H3 1,4-Bis((m-tolyloxy)acetyl)piperazine CC1=CC(=CC=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=CC=CC(=C3)C 3.100 1010722 BloodExposome:(1010722);PUBCHEM:(1010722) 4194306 383.197 540 8.997 731128048610422901 731117774897563562 5549 +1 1 0.240 0.592 -110.756 1.000 1.000 224.165 C21H24O6 [M + H]+ C21H25O6+ DJHDOMQWAUJNKX InChI=1S/C21H24O6/c1-23-17-6-4-12(8-16(17)22)20-14-10-27-21(15(14)11-26-20)13-5-7-18(24-2)19(9-13)25-3/h4-9,14-15,20-22H,10-11H2,1-3H3 5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)O 2.600 163028450;163028451;124113001 COCONUT:(CNP0306528);SUPERNATURAL:(SN0067242);PUBCHEM:(163028450 163028451 124113001) 3145730 373.165 540 8.997 731128081816728037 731117774968866734 5550 +1 2 0.053 0.053 -375.077 0.335 0.978 36.831 C15H25N7O5 [M + H]+ C15H26N7O5+ ZOLZMJNERKHVOE InChI=1S/C15H25N7O5/c1-21(4-2-3-5-26-17)6-8-10(23)11(24)14(27-8)22-13-9(20-15(22)25)12(16)18-7-19-13/h7-8,10-11,14,23-24H,2-6,17H2,1H3,(H,20,25)(H2,16,18,19) 6-amino-9-[(2R,5R)-5-[[4-aminooxybutyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one CN(CCCCON)CC1C(C(C(O1)N2C3=NC=NC(=C3NC2=O)N)O)O -2.500 66854729;25231490 PUBCHEMANNOTATIONBIO;PUBCHEM:(66854729 25231490) 16777218 384.201 540 8.998 731128065110815007 731117775006615474 5552 +1 1 0.082 0.082 -295.241 1.000 1.000 67.144 C16H21NO5 [M + H]+ C16H22NO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 308.150 540 8.998 731128056550240428 731117775044364214 5553 +1 1 0.031 0.043 -363.298 1.000 1.000 44.111 C17H19NO6 [M + Na]+ C17H19NNaO6+ SDVHSXZSEQRFSU InChI=1S/C17H19NO6/c1-22-12-9-11(10-13(23-2)17(12)24-3)7-8-16(21)18-14(19)5-4-6-15(18)20/h4-5,7-10,15,20H,6H2,1-3H3 COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)O 2.100 134766237;133052529 COCONUT:(CNP0466781);SUPERNATURAL:(SN0342768);PUBCHEM:(134766237 133052529) 3145730 356.111 540 9.001 731128052162998411 731117775161804738 5556 +1 1 0.030 0.030 -411.568 0.999 0.998 37.625 C19H26N2O6 [M + H]+ C19H27N2O6+ BGRHKAAVXJAPGP InChI=1S/C19H26N2O6/c1-18(2,3)27-16(24)20-19(15(22)23)9-11-21(12-10-19)17(25)26-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,24)(H,22,23) 4-n-Boc-amino-1-cbz-isonipecotic acid CC(C)(C)OC(=O)NC1(CCN(CC1)C(=O)OCC2=CC=CC=C2)C(=O)O 2.300 23102716;25417631 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(23102716 25417631);DSSTox:(DTXSID30630576) 137506062338 379.187 540 9.001 731128053924606113 731117775199553478 5557 +1 1 0.057 0.057 -351.101 1.000 0.954 44.144 C17H19NO6 [M + H]+ C17H20NO6+ SGFADPVAFNZBOF InChI=1S/C17H19NO6/c19-10-12-23-17(21)18-9-11-22-14-5-7-16(8-6-14)24-15-3-1-13(20)2-4-15/h1-8,19-20H,9-12H2,(H,18,21) 2-hydroxyethyl N-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]carbamate C1=CC(=CC=C1O)OC2=CC=C(C=C2)OCCNC(=O)OCCO 2.141 139597061 NORMAN:(NS00067365);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(139597061);DSSTox:(DTXSID301028690);PUBCHEMANNOTATIONDRUG:(null) 137539878914 334.129 540 9.001 731128057380712646 731117775082112954 5554 +1 2 0.098 0.098 -313.586 0.225 0.499 43.232 C17H19NO6 [M + H3N + H]+ C17H23N2O6+ SGFADPVAFNZBOF InChI=1S/C17H19NO6/c19-10-12-23-17(21)18-9-11-22-14-5-7-16(8-6-14)24-15-3-1-13(20)2-4-15/h1-8,19-20H,9-12H2,(H,18,21) 2-hydroxyethyl N-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]carbamate C1=CC(=CC=C1O)OC2=CC=C(C=C2)OCCNC(=O)OCCO 2.141 139597061 NORMAN:(NS00067365);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(139597061);DSSTox:(DTXSID301028690);PUBCHEMANNOTATIONDRUG:(null) 137539878914 351.156 540 9.001 731128067568677208 731117775119861694 5555 +1 1 0.143 0.143 -182.147 1.000 0.999 56.280 C22H20N2O4 [M + H]+ C22H21N2O4+ HOIDJUKRHMANGA InChI=1S/C22H20N2O4/c25-19-5-1-3-15-23(19)21(27)13-11-17-7-9-18(10-8-17)12-14-22(28)24-16-4-2-6-20(24)26/h1-2,5-14H,3-4,15-16H2 1-[(E)-3-[4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one C1CN(C(=O)C=C1)C(=O)C=CC2=CC=C(C=C2)C=CC(=O)N3CCC=CC3=O 2.400 72205587;123593063 PUBCHEM:(72205587 123593063) 2 377.150 540 9.002 731128074443141525 731117775237302218 5558 +1 1 0.051 0.051 -290.551 0.999 0.103 13.508 C17H19NO5 [M + Na]+ C17H19NNaO5+ ZRDDDACGJBIKQG InChI=1S/C17H19NO5/c1-2-21-17(20)18-11-12-22-14-7-9-16(10-8-14)23-15-5-3-13(19)4-6-15/h3-10,19H,2,11-12H2,1H3,(H,18,20) Ethyl-[2-[p-(p-hydroxyphenoxy)phenoxy]ethyl]-carbamate CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=C(C=C2)O 3.083 129829018 NORMAN:(NS00067369);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(129829018);DSSTox:(DTXSID701028692);PUBCHEMANNOTATIONDRUG:(null) 137539878914 340.116 540 9.007 731128058370568431 731117775275050958 5559 +1 1 0.396 0.396 -194.326 0.985 0.822 56.454 C20H24N2O4 [M + H]+ C20H25N2O4+ UGVDHVRBEBLLHO InChI=1S/C20H24N2O4/c23-19(6-4-15-3-5-17-18(13-15)26-14-25-17)21-11-7-16(8-12-21)20(24)22-9-1-2-10-22/h3-6,13,16H,1-2,7-12,14H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one C1CCN(C1)C(=O)C2CCN(CC2)C(=O)C=CC3=CC4=C(C=C3)OCO4 2.639 134026627 PUBCHEM:(134026627) 2 357.181 540 9.007 731128067027611968 731117775312799698 5560 +1 1 0.030 0.030 -175.215 1.000 0.011 153.506 C17H19NO2 [M + H]+ C17H20NO2+ GOXZANSEPUQUGM InChI=1S/C17H19NO2/c1-12-10-13(2)15(14(3)11-12)7-8-17(20)18-9-5-4-6-16(18)19/h4,6-8,10-11H,5,9H2,1-3H3 5,6-Dihydro-1-[(E)-1-oxo-3-(2,4,6-trimethylphenyl)-2-propenyl]pyridine-2(1H)-one CC1=CC(=C(C(=C1)C)C=CC(=O)N2CCC=CC2=O)C 3.200 71534928 PUBCHEM:(71534928) 2 270.149 540 9.008 731128067291853132 731117775350548438 5561 +1 1 0.007 0.007 -406.787 0.878 0.685 92.896 C24H37NO6 [M + H]+ C24H38NO6+ MYFUTIANCJXPLS InChI=1S/C24H37NO6/c1-5-25-10-12-6-7-16(28-3)23-14-8-13-15(27-2)9-22(18(14)19(13)29-4)24(21(23)25,31-11-30-22)20(26)17(12)23/h12-21,26H,5-11H2,1-4H3 Anthriscifolcine B CCN1CC2CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)O)OC 0.700 163105131;23412636;102079759;16743278;73318687 COCONUT:(CNP0425291);SUPERNATURAL:(SN0238588);PUBCHEM:(163105131 23412636 102079759 16743278 73318687);LOTUS:(Q105174870);KNAPSACK:(MYFUTIANCJXPLS-UHFFFAOYSA-N) 271581202 436.270 541 9.010 731128065366667573 731117775442823134 5563 +1 1 0.088 0.088 -274.842 1.000 1.000 148.093 C23H33NO2 [M + H]+ C23H34NO2+ YBLIQJGXRLZBCZ InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3 N-[2-[4-(111C)methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine CCCN(CCC)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2 5.900 9841596;451109;451114 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00116431);HMDB:(HMDB0255494);BloodExposome:(9841596 9952420 134160331);CHEBI:(140905);MESH:(9841596);PUBCHEM:(9841596 451109 451114);DSSTox:(DTXSID701030382);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741678 356.259 541 9.010 731128078708748738 731117775392491482 5562 +1 1 0.041 0.041 -605.482 0.993 0.979 30.836 C31H36N2O7 [M + H]+ C31H37N2O7+ WGUBGLKEDHADPC InChI=1S/C31H36N2O7/c34-24-17-18-25(35)30(24)33-29(39)16-10-3-4-11-19-31(40)21-23(26(36)20-27(31)37)32-28(38)15-9-2-1-6-12-22-13-7-5-8-14-22/h1-4,6,9-12,15-16,19,21-22,27,34,37,40H,5,7-8,13-14,17-18,20H2,(H,32,38)(H,33,39) Asukamycin A-Ii C1CCC(CC1)C=CC=CC=CC(=O)NC2=CC(C(CC2=O)O)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O 3.100 163023371;101716423;85192613;10578564;10745234 COCONUT:(CNP0300368);SUPERNATURAL:(SN0409888);PUBCHEM:(163023371 101716423 85192613 10578564 10745234);KNAPSACK:(WGUBGLKEDHADPC-UHFFFAOYSA-N) 3145746 549.261 541 9.016 731128099059511848 731117775480571874 5564 +1 1 0.470 0.676 -94.304 1.000 1.000 105.141 C18H13NO4 [M + H]+ C18H14NO4+ OKHMENMURUMAFK InChI=1S/C18H13NO4/c1-22-13-7-9-5-6-19-16-14(9)15(18(13)23-2)11-4-3-10(20)8-12(11)17(16)21/h3-8,20H,1-2H3 Peruvianine COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=C2C=CC(=C4)O)OC 3.200 157207 COCONUT:(CNP0113133);SUPERNATURAL:(SN0267793);PUBCHEM:(157207);DSSTox:(DTXSID10999754);LOTUS:(Q105193542);KNAPSACK:(OKHMENMURUMAFK-UHFFFAOYSA-N) 137710534674 308.092 541 9.017 731128069279953257 731117775522514918 5565 +1 1 0.751 0.751 -62.982 1.000 0.994 129.859 C20H25NO3 [M + H]+ C20H26NO3+ BYKNKNBUHGFXQF InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2 1-[(2E,8E)-9-(3,4-Methylenedioxyphenyl)-2,8-Nonadienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3 4.400 14162526;131752411;72727697 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0319062);HMDB:(HMDB0038645 HMDB0302866);CHEBI:(70096 169098);SUPERNATURAL:(SN0038881);FooDB:(FDB006604 FDB018040);PUBCHEM:(14162526 131752411 72727697);DSSTox:(DTXSID101317685);LOTUS:(Q27138435 Q104949452 Q104949451);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 328.191 541 9.017 731128086073946620 731117775560263658 5566 +1 1 0.263 0.263 -370.551 1.000 1.000 157.310 C19H25NO4 [M + H]+ C19H26NO4+ WZUKZWWUKUZCLB InChI=1S/C19H25NO4/c21-19-15(10-14-4-5-17-18(11-14)24-13-23-17)2-1-3-16(19)12-20-6-8-22-9-7-20/h4-5,10-11,16,19,21H,1-3,6-9,12-13H2 2-(1,3-Benzodioxol-5-ylmethylene)-6-(4-morpholinylmethyl)cyclohexanol C1CC(C(C(=CC2=CC3=C(C=C2)OCO3)C1)O)CN4CCOCC4 2.000 6447002;20384260;3053411 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6447002 20384260 3053411) 67108866 332.186 541 9.017 731128073960796554 731117775602206702 5567 +1 1 0.163 0.163 -326.922 1.000 1.000 230.623 C25H29NO4 [M + H]+ C25H30NO4+ UIEADUQPTARFGA InChI=1S/C25H29NO4/c1-3-5-7-17-29-22-14-10-20(11-15-22)24-23(25(27)30-26-24)18-19-8-12-21(13-9-19)28-16-6-4-2/h8-15,18H,3-7,16-17H2,1-2H3 4-[(4-butoxyphenyl)methylidene]-3-[4-(pentyloxy)phenyl]-4,5-dihydro-1,2-oxazol-5-one CCCCCOC1=CC=C(C=C1)C2=NOC(=O)C2=CC3=CC=C(C=C3)OCCCC 6.900 5826775;3440028 COCONUT:(CNP0271246);SUPERNATURAL:(SN0371129);PUBCHEM:(5826775 3440028) 3145730 408.218 541 9.020 731128181859267332 731117775639955442 5568 +1 1 0.213 0.213 -151.838 1.000 0.930 64.949 C17H19NO3 [M + H]+ C17H20NO3+ JUFJLZLBSLQYQT InChI=1S/C17H19NO3/c1-20-15-7-9-16(10-8-15)21-13-17(19)18-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,18,19) 2-(4-methoxyphenoxy)-N-(2-phenylethyl)acetamide COC1=CC=C(C=C1)OCC(=O)NCCC2=CC=CC=C2 3.200 210238 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0175389);PUBCHEM:(210238);DSSTox:(DTXSID40943528);PUBMED:(null) 137507110978 286.144 541 9.021 731128075302973856 731117775677704182 5569 +1 1 0.143 0.143 -190.082 0.999 0.975 13.680 C18H13NO4 [M + Na]+ C18H13NNaO4+ LLMXWLQPZZHFKK InChI=1S/C18H13NO4/c1-2-15-16(21-9-20-15)6-11(1)5-14-13-8-18-17(22-10-23-18)7-12(13)3-4-19-14/h1-4,6-8H,5,9-10H2 5-[(2H-1,3-benzodioxol-5-yl)methyl]-2H-[1,3]dioxolo[4,5-g]isoquinoline C1OC2=C(O1)C=C(C=C2)CC3=NC=CC4=CC5=C(C=C43)OCO5 3.700 177772 COCONUT:(CNP0117319);SUPERNATURAL:(SN0208797);PUBCHEM:(177772);DSSTox:(DTXSID70937218);LOTUS:(Q82913425);PUBMED:(null) 137710534722 330.074 541 9.022 731128076032782774 731117775782561786 5570 +1 1 0.678 0.810 -50.442 0.996 0.859 66.477 C15H15NO [M + H]+ C15H16NO+ FALTVGCCGMDSNZ InChI=1S/C15H15NO/c1-12(13-8-4-2-5-9-13)16-15(17)14-10-6-3-7-11-14/h2-12H,1H3,(H,16,17) N-(1-phenylethyl)benzamide CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2 3.100 675621;675622;264840 COCONUT:(CNP0027324);PUBCHEM:(675621 675622 264840);DSSTox:(DTXSID20295198 DTXSID30350207 DTXSID70350206);PUBMED 137441050690 226.123 541 9.023 731128230337033206 731117775820310526 5572 +1 1 0.456 0.456 -208.733 1.000 1.000 123.044 C20H25NO4 [M + H]+ C20H26NO4+ VOJUNHZKVRGCRM InChI=1S/C20H25NO4/c22-20(21-14-17-8-6-12-23-17)9-5-3-1-2-4-7-16-10-11-18-19(13-16)25-15-24-18/h1,3,5,9-11,13,17H,2,4,6-8,12,14-15H2,(H,21,22) (2E,4E)-8-(1,3-benzodioxol-5-yl)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide C1CC(OC1)CNC(=O)C=CC=CCCCC2=CC3=C(C=C2)OCO3 3.600 89484373;123396168 PUBCHEM:(89484373 123396168) 2 344.186 541 9.024 731128111319462477 731117775862253570 5573 +1 1 0.134 0.134 -261.666 1.000 1.000 124.982 C15H19NO4 [M + Na]+ C15H19NNaO4+ GROWANOZUCHFOI InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17) 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2 2.700 85158775;10492770 COCONUT:(CNP0288099);SUPERNATURAL:(SN0113511);PUBCHEM:(85158775 10492770) 3145730 300.121 541 9.024 731128696236130776 731117775900002310 5574 +1 1 0.629 0.629 -62.568 1.000 1.000 267.827 C20H22O5 [M + H]+ C20H23O5+ JPDORDSJPIKURD InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3 Odoratisol D CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C 3.900 53360432;58271395;102260957;102260958;102260959;10088741;25128543;10450045;13844298;13844299;13844300;13844301;11078392;11256357;11537446;11573701;122389430;158982296 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0150015);HMDB:(HMDB0030859);CHEBI:(175347);SUPERNATURAL:(SN0171481);MESH:(11078392 11573701 13844298 13844299 53360432);FooDB:(FDB018400);PUBCHEM:(53360432 58271395 102260957 102260958 102260959 10088741 25128543 10450045 13844298 13844299 13844300 13844301 11078392 11256357 11537446 11573701 122389430 158982296);DSSTox:(DTXSID001120689 DTXSID801316321);LOTUS:(Q105132675 Q104399456 Q105132673 Q105132674 Q104399509 Q105132672 Q105132669 Q105132676 Q105132670);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JPDORDSJPIKURD-UHFFFAOYSA-N) 138297737342 343.155 542 9.026 731128120450462318 731117775941945354 5575 +1 1 0.279 0.279 -89.923 1.000 1.000 61.288 C11H8O4 [M + H]+ C11H9O4+ ILFXSWVYDSZVBC InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 6-methoxy-4-oxo-4H-chromene-3-carbaldehyde COC1=CC2=C(C=C1)OC=C(C2=O)C=O 1.200 688879 COCONUT:(CNP0193117);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0148595);PUBCHEM:(688879);DSSTox:(DTXSID30350989);PUBMED:(null) 137509208130 205.050 542 9.026 731128122115601017 731117776059385878 5578 +1 2 0.034 0.034 -512.680 0.032 0.032 32.120 C27H39NO11 [M + H]+ C27H40NO11+ FRADFXNBETVUHN InChI=1S/C27H39NO11/c1-3-35-20(31)5-4-16-14-17-8-12-36-21(17)23(37-13-10-28-2)22(16)39-25-27(34)18(7-11-29)6-9-26(33,24(27)32)19(15-30)38-25/h8,12,14,18-19,24-25,28-30,32-34H,3-7,9-11,13,15H2,1-2H3 ethyl 3-{7-[2-(methylamino)ethoxy]-6-{[1,5,9-trihydroxy-8-(2-hydroxyethyl)-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-2-yl]oxy}-1-benzofuran-5-yl}propanoate CCOC(=O)CCC1=C(C(=C2C(=C1)C=CO2)OCCNC)OC3C4(C(CCC(C4O)(C(O3)CO)O)CCO)O 0.200 163054799;163054800;163054801 COCONUT:(CNP0340207);SUPERNATURAL:(SN0093218);PUBCHEM:(163054799 163054800 163054801) 3145730 554.262 542 9.026 731128156416619142 731117776017442834 5577 +1 6 0.095 0.095 -166.091 0.016 0.007 71.769 C14H16Cl2O5 [M + H]+ C14H17Cl2O5+ GQRWVZSEXYRICB InChI=1S/C14H16Cl2O5/c1-2-3-6-19-13(17)9-21-14(18)8-20-12-5-4-10(15)7-11(12)16/h4-5,7H,2-3,6,8-9H2,1H3 Fenagon CCCCOC(=O)COC(=O)COC1=C(C=C(C=C1)Cl)Cl 4.028 162125 PUBCHEMANNOTATIONSAFETYANDTOXIC;MESH:(162125);PUBCHEM:(162125);DSSTox:(DTXSID10967110);PUBMED 137506062406 335.046 542 9.026 731128102008107580 731117776097134618 5579 +1 1 0.036 0.036 -228.301 1.000 1.000 60.017 C12H19F3N2O2 [M + H]+ C12H20F3N2O2+ UHBOSVRRVRIRSX InChI=1S/C12H19F3N2O2/c1-8(11(2,3)4)7-9(18)16-5-6-17-10(19)12(13,14)15/h7H,5-6H2,1-4H3,(H,16,18)(H,17,19) (E)-3,4,4-trimethyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-2-enamide CC(=CC(=O)NCCNC(=O)C(F)(F)F)C(C)(C)C 2.700 108932641 PUBCHEM:(108932641) 2 281.147 542 9.027 731128080692654553 731117776134883358 5580 +1 1 -Infinity -Infinity -245.855 1.000 1.000 61.327 C11H23N2O4S [M + H]+ C11H24N2O4S+ LKBXTQLGHGKWIL InChI=1S/C11H23N2O4S/c1-13(2)4-6-18-5-3-10(17)12-11(7-14,8-15)9-16/h3,14-16H,4-9H2,1-2H3,(H,12,17) CN(C)CCSC[CH]C(=O)NC(CO)(CO)CO -2.000 59866888 PUBCHEM:(59866888) 2 280.145 542 9.027 731128083028881904 731117776172632098 5581 +1 1 0.021 0.021 -445.613 0.897 0.502 88.043 C30H36N2O8 [M + H]+ C30H37N2O8+ QHZVCUYLHZZXQD InChI=1S/C30H36N2O8/c1-9-37-27(33)23-17(5)31(18(6)24(23)28(34)38-10-2)21-13-15-22(16-14-21)32-19(7)25(29(35)39-11-3)26(20(32)8)30(36)40-12-4/h13-16H,9-12H2,1-8H3 Tetraethyl 1,1'-(1,4-phenylene)bis(2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate) CCOC(=O)C1=C(N(C(=C1C(=O)OCC)C)C2=CC=C(C=C2)N3C(=C(C(=C3C)C(=O)OCC)C(=O)OCC)C)C 5.200 3494754 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3494754);DSSTox:(DTXSID70393017) 137506062338 553.255 542 9.027 731128118974067299 731117776214575142 5582 +1 1 0.179 0.179 -224.262 1.000 0.991 37.348 C13H15NO2 [M + H]+ C13H16NO2+ JDUBKUFIMVRPFG InChI=1S/C13H15NO2/c15-12-6-8-14(9-7-12)13(16)10-11-4-2-1-3-5-11/h1-5H,6-10H2 1-(Phenylacetyl)piperidine-4-one C1CN(CCC1=O)C(=O)CC2=CC=CC=C2 0.800 20427844 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(20427844) 67108866 218.118 542 9.028 731128099193729587 731117776294266926 5584 +1 1 0.018 0.030 -481.653 1.000 1.000 121.427 C32H38N2O9 [M + H]+ C32H39N2O9+ DNXIKVLOVZVMQF InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 3.838 12314696;12314697 COCONUT:(CNP0179047);SUPERNATURAL:(SN0070734);PUBCHEM:(12314696 12314697) 3145730 595.266 542 9.028 731128177228755665 731117776332015666 5585 +1 1 0.018 0.018 -250.744 1.000 1.000 113.281 C21H18FN3O5 [M + K]+ C21H18FKN3O5+ LRZJWFJWHVSIIV InChI=1S/C21H18FN3O5/c1-3-30-21(28)13-4-8-15(9-5-13)23-20(27)19-17(29-2)12-18(26)25(24-19)16-10-6-14(22)7-11-16/h4-12H,3H2,1-2H3,(H,23,27) Ethyl 4-({[1-(4-fluorophenyl)-4-methoxy-6-oxo-1,6-dihydropyridazin-3-yl]carbonyl}amino)benzoate CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=NN(C(=O)C=C2OC)C3=CC=C(C=C3)F 2.800 26842183 PUBCHEM:(26842183) 2 450.088 542 9.028 731128264566748329 731117776453650494 5588 +1 1 0.222 0.222 -186.291 0.998 0.966 118.060 C14H18N4O5S2 [M + Na]+ C14H18N4NaO5S2+ QTYPDUXBXNXVIB InChI=1S/C14H18N4O5S2/c1-4-23-13-15-18(14(20)17(13)10-5-6-10)12(19)16-25(21,22)11-8(2)7-24-9(11)3/h7,10H,4-6H2,1-3H3,(H,16,19) 4-cyclopropyl-N-(2,4-dimethylthiophen-3-yl)sulfonyl-3-ethoxy-5-oxo-1,2,4-triazole-1-carboxamide CCOC1=NN(C(=O)N1C2CC2)C(=O)NS(=O)(=O)C3=C(SC=C3C)C 2.600 18737980 PUBCHEM:(18737980) 2 409.061 542 9.028 731128324721456905 731117776411707450 5587 +1 2 0.210 0.210 -219.235 0.347 0.307 53.512 C17H13NO4 [M + Na]+ C17H13NNaO4+ LRCZCFNUNZQGGK InChI=1S/C17H13NO4/c1-21-15-10-11(7-8-14(15)19)9-13-16(18-22-17(13)20)12-5-3-2-4-6-12/h2-10,19H,1H3 4-(4-Hydroxy-3-methoxybenzylidene)-3-phenylisoxazol-5(4h)-one COC1=C(C=CC(=C1)C=C2C(=NOC2=O)C3=CC=CC=C3)O 3.500 707312;707314;2875540 SUPERNATURAL:(SN0213111);PUBCHEM:(707312 707314 2875540);PUBMED:(null) 1048642 318.074 542 9.028 731128873072183283 731117776491399234 5589 +1 1 0.455 0.502 -131.908 1.000 1.000 80.290 C17H13NO4 [M + H]+ C17H14NO4+ KUZNZVMKXPBYIB InChI=1S/C17H13NO4/c1-21-13-7-10-14-11(18-17(10)20)6-9-8(4-3-5-12(9)19)15(14)16(13)22-2/h3-7,19H,1-2H3,(H,18,20) Velutinam COC1=C(C2=C3C=CC=C(C3=CC4=C2C(=C1)C(=O)N4)O)OC 2.900 9994639 COCONUT:(CNP0308941);SUPERNATURAL:(SN0196145);PUBCHEM:(9994639);LOTUS:(Q105146421);PUBMED:(null);KNAPSACK:(KUZNZVMKXPBYIB-UHFFFAOYSA-N) 271581266 296.092 542 9.029 731128874355640317 731117776533342278 5590 +1 1 -Infinity -Infinity -106.841 0.966 0.968 13.623 C10H18ClN2O [M + Na]+ C10H18ClN2NaO+ NACFZHDBBKRVIW InChI=1S/C10H18ClN2O/c1-8(2,11)7-9(3,4)13(14)10(5,6)12-7/h1-6H3 [[4-(1-Chloro-1-methylethyl)-2,5-dihydro-2,2,5,5-tetramethyl-1H-imidazol]-1-yloxy]radical CC1(C(=NC(N1[O])(C)C)C(C)(C)Cl)C 1.800 101662152 PUBCHEM:(101662152) 2 240.100 542 9.029 731128178512212722 731117776579479626 5591 +1 1 0.041 0.041 -375.777 1.000 1.000 39.746 C16H21NO4 [M + H]+ C16H22NO4+ LKQCSDCDNVVBGO InChI=1S/C16H21NO4/c1-4-20-15(18)14(10-12(2)3)17-16(19)21-11-13-8-6-5-7-9-13/h4-9,12,14H,1,10-11H2,2-3H3,(H,17,19) Leucine, N-carboxy-, N-benzyl 1-vinyl ester CC(C)CC(C(=O)OC=C)NC(=O)OCC1=CC=CC=C1 3.600 3048969 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3048969);DSSTox:(DTXSID00214387);PUBMED:(null) 137506062402 292.155 542 9.029 731128195100685126 731117776617228366 5592 +1 1 0.365 0.365 -177.318 1.000 1.000 79.053 C15H19NO4 [M + H]+ C15H20NO4+ GROWANOZUCHFOI InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17) 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2 2.700 85158775;10492770 COCONUT:(CNP0288099);SUPERNATURAL:(SN0113511);PUBCHEM:(85158775 10492770) 3145730 278.139 542 9.030 731128875131586568 731117776663365714 5593 +1 1 0.185 0.185 -259.953 1.000 0.500 151.546 C18H21NO4 [M + H]+ C18H22NO4+ GUOPOINZHOBRSW InChI=1S/C18H21NO4/c1-19-8-17-18(4-3-12(20-2)6-16(18)19)13-7-15-14(22-10-23-15)5-11(13)9-21-17/h3-5,7,12,16-17H,6,8-10H2,1-2H3 18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2(10),3,8,19-tetraene CN1CC2C3(C1CC(C=C3)OC)C4=CC5=C(C=C4CO2)OCO5 1.800 21589042;23259454;551144 COCONUT:(CNP0121818);SUPERNATURAL:(SN0115709);PUBCHEM:(21589042 23259454 551144);LOTUS:(Q105020327) 271581186 316.155 542 9.031 731128201937400668 731117776738863194 5595 +1 1 0.626 0.626 -120.119 1.000 1.000 132.500 C14H12O3 [M + H]+ C14H13O3+ SBTGELISUZXRHG InChI=1S/C14H12O3/c1-9-2-4-11(14(9)15)6-10-3-5-12-13(7-10)17-8-16-12/h3,5-7H,1-2,4,8H2 (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-methylidenecyclopentan-1-one C=C1CCC(=CC2=CC3=C(C=C2)OCO3)C1=O 2.800 67064605;67064606 PUBCHEM:(67064605 67064606) 2 229.086 542 9.031 731128171088294554 731117776776611934 5596 +1 1 0.337 0.337 -234.597 1.000 0.996 86.551 C19H19NO5 [M + H]+ C19H20NO5+ XQFJOCLABBRARJ InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21) methyl 4-[3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoate COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)C(=O)OC)OC 3.271 681089;681090 COCONUT:(CNP0009471);SUPERNATURAL:(SN0437072);PUBCHEM:(681089 681090) 3145730 342.134 542 9.031 731128274318505273 731117776818554978 5597 +1 1 0.330 0.330 -132.929 1.000 1.000 138.208 C22H30O6 [M + H]+ C22H31O6+ MWBVBHDNVBXHGQ InChI=1S/C22H30O6/c1-13(2)20(14-9-16(23-3)21(27-7)17(10-14)24-4)15-11-18(25-5)22(28-8)19(12-15)26-6/h9-13,20H,1-8H3 1,1-Bis(3,4,5-trimethoxyphenyl)-2-methylpropane CC(C)C(C1=CC(=C(C(=C1)OC)OC)OC)C2=CC(=C(C(=C2)OC)OC)OC 4.800 102169379 PUBCHEM:(102169379) 2 391.212 542 9.032 731128109461385794 731117776852109414 5598 +1 1 0.321 0.534 -68.318 1.000 1.000 233.196 C15H16O3 [M + H]+ C15H17O3+ SKNVIAFTENCNGB InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3 Dehydroleucodin CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)C 1.500 15558826;15558827;15558828;10263855;24039361;92541659;73440;301781;378136 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0408686);TeroMol:(TKC106459 TKC037522);BloodExposome:(73440);SUPERNATURAL:(SN0348073);MESH:(73440 301781);PUBCHEM:(15558826 15558827 15558828 10263855 24039361 92541659 73440 301781 378136);DSSTox:(DTXSID20957567);LOTUS:(Q104396814 Q82937976 Q105254943 Q105254941);PUBMED:(null);KNAPSACK:(SKNVIAFTENCNGB-UHFFFAOYSA-N) 137739894870 245.118 542 9.033 731128116184855128 731117776906635370 5599 +1 1 0.017 0.017 -430.718 0.781 0.720 79.784 C30H34N2O10 [M + H]+ C30H35N2O10+ GFGZFJDQSDGXBY InChI=1S/C30H34N2O10/c1-8-11(2)30(39)42-10-16-17-14(22(33)12(3)27(40-6)25(17)36)9-15-20-18-19(23(34)13(4)28(41-7)26(18)37)24(35)21(31(20)5)29(38)32(15)16/h8,15-16,20-21,24,29,35,38H,9-10H2,1-7H3 bisquinone CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4C(C5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)O)O)C(=O)C(=C(C2=O)OC)C 0.200 21581819;101751562;11039161;73805217 COCONUT:(CNP0446013);SUPERNATURAL:(SN0104148);PUBCHEM:(21581819 101751562 11039161 73805217) 3145730 583.231 542 9.033 731128313627522767 731117776982132846 5600 +1 1 0.350 0.350 -120.785 0.997 0.971 30.551 C22H30O6 [M + Na]+ C22H30NaO6+ IBXZKLJADNJZFN InChI=1S/C22H30O6/c1-13(7-15-9-17(25-3)21(23)18(10-15)26-4)14(2)8-16-11-19(27-5)22(24)20(12-16)28-6/h9-14,23-24H,7-8H2,1-6H3 4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenol CC(CC1=CC(=C(C(=C1)OC)O)OC)C(C)CC2=CC(=C(C(=C2)OC)O)OC 4.900 163034686;163034687;5320703 COCONUT:(CNP0314108);SUPERNATURAL:(SN0141494);PUBCHEM:(163034686 163034687 5320703);LOTUS:(Q110197883) 271581186 413.194 542 9.033 731128206165259116 731117777019881586 5602 +1 1 0.961 0.961 -64.972 1.000 0.328 85.998 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.144 542 9.034 731128321428928232 731117777057630326 5603 +1 1 0.635 0.740 -174.898 1.000 1.000 116.597 C17H19NO5 [M + H]+ C17H20NO5+ VABYUUZNAVQNPG InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 Piplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O 2.100 637858;643764;442653 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030341);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637858);SUPERNATURAL:(SN0384788);MESH:(637858);PUBCHEM:(637858 643764 442653);GNPS:(CCMSLIB00000085410);COCONUT:(CNP0375642);CHEBI:(8241 92424);KEGG:(C10166);DSSTox:(DTXSID801029762);LOTUS:(Q7197361 Q27164161 Q105282615);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VABYUUZNAVQNPG-UHFFFAOYSA-N) 137832173950 318.134 543 9.046 731128332397033269 731117777099573370 5604 +1 1 0.088 0.151 -215.604 1.000 1.000 130.636 C15H25NO2 [M + H]+ C15H26NO2+ OAPDZCLJAVKNSW InChI=1S/C15H25NO2/c1-5-7-12(17)14-11(16-8-6-2)9-15(3,4)10-13(14)18/h17H,5-10H2,1-4H3 2-Butyryl-5,5-dimethyl-3-(propylamino)cyclohex-2-en-1-one CCCC(=C1C(=NCCC)CC(CC1=O)(C)C)O 3.500 135423493;135498650;135977762 COCONUT:(CNP0269111);SUPERNATURAL:(SN0255026);PUBCHEM:(135423493 135498650 135977762);PUBMED:(null) 3145794 252.196 543 9.046 731128275715208551 731117777137322110 5605 +1 1 0.036 0.036 -160.492 0.999 0.992 100.345 C10H8FNO4 [M + K]+ C10H8FKNO4+ UXCPORGJYXTQBZ InChI=1S/C10H8FNO4/c1-12-8-6(9(13)15-2)3-5(11)4-7(8)16-10(12)14/h3-4H,1-2H3 Methyl 6-fluoro-3-methyl-2-oxo-2,3-dihydrobenzo[d]oxazole-4-carboxylate CN1C2=C(C=C(C=C2OC1=O)F)C(=O)OC 1.300 155893432 PUBCHEM:(155893432) 2 264.008 543 9.047 731128341800662962 731117777175070850 5606 +1 1 0.157 0.157 -235.005 1.000 1.000 124.112 C17H23NO2 [M + H]+ C17H24NO2+ QZWLEUSMSXRRMW InChI=1S/C17H23NO2/c1-4-5-6-8-11-16(19)12-9-7-10-13-17(20)18-14-15(2)3/h1,8,10-11,13,15-16,19H,7,9,12,14H2,2-3H3,(H,18,20) Trideca-2E,8E-Diene-7-Hydroxy-10,12-Diynoic Acid Isobutylamide CC(C)CNC(=O)C=CCCCC(C=CC#CC#C)O 2.800 162788473 COCONUT:(CNP0000302);SUPERNATURAL:(SN0319707);PUBCHEM:(162788473);LOTUS:(Q105232421) 271581186 274.181 543 9.047 731128210275677071 731117777217013894 5607 +1 1 0.357 0.357 -113.108 0.999 0.992 45.172 C23H24O8 [M + H]+ C23H25O8+ NXCYGTFQPAUJIS InChI=1S/C23H24O8/c1-12-15(10-29-23(12)24)20(13-6-16(25-2)21(28-5)17(7-13)26-3)14-8-18(27-4)22-19(9-14)30-11-31-22/h6-9,15,20H,1,10-11H2,2-5H3 4-[(7-Methoxy-1,3-Benzodioxol-5-Yl)-(3,4,5-Trimethoxyphenyl)Methyl]-3-Methylideneoxolan-2-One COC1=CC(=CC2=C1OCO2)C(C3COC(=O)C3=C)C4=CC(=C(C(=C4)OC)OC)OC 3.700 9867239;162945311;45267541;11848197 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0215788);SUPERNATURAL:(SN0257627);MESH:(45267541);PUBCHEM:(9867239 162945311 45267541 11848197);LOTUS:(Q105186956 Q105186955);PUBMED:(null) 288358470 429.155 543 9.048 731128304232281727 731117777254762634 5608 +1 1 0.025 0.025 -346.999 1.000 1.000 155.148 C29H30O7 [M + H]+ C29H31O7+ MIDUEUUPZGMNSE InChI=1S/C29H30O7/c1-16(2)7-12-21-26-22(13-14-29(5,6)36-26)28-25(27(21)34-18(4)31)23(32)15-24(35-28)19-8-10-20(11-9-19)33-17(3)30/h7-11,13-14,24H,12,15H2,1-6H3 4-[5-(acetyloxy)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4-oxo-2H,3H,4H,8H-pyrano[2,3-f]chromen-2-yl]phenyl acetate CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC(CC2=O)C4=CC=C(C=C4)OC(=O)C)OC(=O)C)C 5.300 162989481;162989482 COCONUT:(CNP0262378);SUPERNATURAL:(SN0226323);PUBCHEM:(162989481 162989482) 3145730 491.207 543 9.051 731128355759306778 731117777300899982 5609 +1 1 0.685 0.685 -122.459 1.000 1.000 227.234 C21H22O5 [M + H]+ C21H23O5+ BUWQOPHMYRXMLL InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one COC1=C(C=C(C=C1)C=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC 4.000 2272969;2272970;463904;1381237 COCONUT:(CNP0192909);NORMAN:(NS00009670);SUPERNATURAL:(SN0036098);PUBCHEM:(2272969 2272970 463904 1381237);DSSTox:(DTXSID00332757);PUBMED:(null) 137442361410 355.155 543 9.051 731128384767113426 731117777338648722 5610 +1 1 0.941 0.941 -48.146 1.000 0.982 44.866 C19H21NO3 [M + H]+ C19H22NO3+ YMZWKEYJSYDVKL InChI=1S/C19H21NO3/c1-22-17-10-8-16(14-18(17)23-2)12-13-20-19(21)11-9-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21) N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylprop-2-enamide COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC=CC=C2)OC 3.707 2288415;272499;1376042 COCONUT:(CNP0219296);SUPERNATURAL:(SN0454846);MESH:(272499 1376042);PUBCHEM:(2288415 272499 1376042);DSSTox:(DTXSID00904155);LOTUS:(Q115950415);PUBMED:(null) 137710534726 312.160 543 9.054 731128173873312443 731117777376397462 5611 +1 1 0.443 0.443 -153.831 1.000 1.000 118.089 C17H21NO4 [M + H]+ C17H22NO4+ BEGANMLTDSKSPA InChI=1S/C17H21NO4/c1-13(19)22-15-8-6-14(12-16(15)21-2)7-9-17(20)18-10-4-3-5-11-18/h6-9,12H,3-5,10-11H2,1-2H3 1-(4-Acetoxy-3-methoxycinnamoyl)piperidine CC(=O)OC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2)OC 2.400 53677525;19004630 PUBCHEM:(53677525 19004630) 2 304.155 543 9.055 731128186603025178 731117777414146202 5612 +1 3 0.103 0.103 -386.190 0.124 0.093 58.763 C23H30FN5O4 [M + Na]+ C23H30FN5NaO4+ CTRQACJVRNOHLW InChI=1S/C23H30FN5O4/c1-23(2,3)22-26-17(18(30)21(33)28(22)5)19(31)25-13-14-6-7-15(24)12-16(14)20(32)29-10-8-27(4)9-11-29/h6-7,12,30H,8-11,13H2,1-5H3,(H,25,31) 2-tert-butyl-N-[[4-fluoro-2-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide CC(C)(C)C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=C(C=C(C=C2)F)C(=O)N3CCN(CC3)C 1.600 54735101 BloodExposome:(54735101);PUBCHEM:(54735101);PUBMED:(null) 4194370 482.218 543 9.055 731128199173354323 731117777456089246 5613 +1 1 0.157 0.157 -287.132 1.000 1.000 44.020 C20H25NO6 [M + H]+ C20H26NO6+ XOHRDYUXXXTNQL InChI=1S/C20H25NO6/c1-22-15-7-13(8-16(23-2)19(15)26-5)11-21-12-14-9-17(24-3)20(27-6)18(10-14)25-4/h7-11H,12H2,1-6H3 1-(3,4,5-trimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanimine COC1=CC(=CC(=C1OC)OC)CN=CC2=CC(=C(C(=C2)OC)OC)OC 3.000 58394 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(58394) 67108866 376.176 544 9.059 731128698568163865 731117777493837986 5614 +1 1 0.037 0.037 -136.938 1.000 1.000 212.607 C18H14O4 [M + H]+ C18H15O4+ YRCUGKQNIYGAON InChI=1S/C18H14O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22) C1=CC=C(C=C1)C=C(C(=CC2=CC=CC=C2)C(=O)O)C(=O)O 3.500 17972079;6994954;6271109;11231690;287391 COCONUT:(CNP0476481);SUPERNATURAL:(SN0458060);PUBCHEM:(17972079 6994954 6271109 11231690 287391);PUBMED:(null) 3145794 295.097 544 9.061 731128188574348069 731117777535781030 5615 +1 1 0.146 0.146 -195.171 1.000 1.000 125.648 C20H23NO5 [M + H]+ C20H24NO5+ UQFCHFYQAJMKEF InChI=1S/C20H23NO5/c1-14-4-3-5-17(10-14)24-13-19(22)21-8-6-16(7-9-21)26-18-11-15(2)25-20(23)12-18/h3-5,10-12,16H,6-9,13H2,1-2H3 6-methyl-4-((1-(2-(m-tolyloxy)acetyl)piperidin-4-yl)oxy)-2H-pyran-2-one CC1=CC(=CC=C1)OCC(=O)N2CCC(CC2)OC3=CC(=O)OC(=C3)C 3.000 90628970 PUBCHEM:(90628970) 2 358.165 544 9.067 731128207025091447 731117777573529770 5616 +1 1 0.023 0.023 -474.465 1.000 1.000 34.148 C19H26N2O5 [M + H]+ C19H27N2O5+ ZECVWCDAGZGKGC InChI=1S/C19H26N2O5/c1-12-4-6-13(7-5-12)19(25)20-11-15-18(24)17(23)14(26-15)10-16(22)21-8-2-3-9-21/h4-7,14-15,17-18,23-24H,2-3,8-11H2,1H3,(H,20,25) N-({3,4-dihydroxy-5-[2-oxo-2-(pyrrolidin-1-yl)ethyl]oxolan-2-yl}methyl)-4-methylbenzamide CC1=CC=C(C=C1)C(=O)NCC2C(C(C(O2)CC(=O)N3CCCC3)O)O 0.600 74737057;162803793;40781527 COCONUT:(CNP0031626);SUPERNATURAL:(SN0467963);PUBCHEM:(74737057 162803793 40781527);PUBMED:(null) 3145794 363.192 544 9.068 731128193976611632 731117777615472814 5617 +1 1 0.914 0.970 -106.077 1.000 1.000 100.468 C17H21NO5 [M + H]+ C17H22NO5+ HPXUNEGPCPQBQY InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3 Dihydropiplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2=O 1.900 6604623;689050;158026 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0225560);CHEBI:(182908);PUBCHEM:(6604623 689050 158026);DSSTox:(DTXSID001167865);GNPS:(CCMSLIB00000081546);PUBMED:(null);KNAPSACK:(HPXUNEGPCPQBQY-UHFFFAOYSA-N) 137457832050 320.150 544 9.069 731128699486716452 731117777695164598 5619 +1 1 0.137 0.137 -348.195 1.000 1.000 172.296 C17H21NO5 [M + Na]+ C17H21NNaO5+ HXLHMIZTOIUOCA InChI=1S/C17H21NO5/c1-11(19)18-14(17(20)21)10-12-6-5-9-15(16(12)22-2)23-13-7-3-4-8-13/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21) 2-Acetamido-3-(3-cyclopentyloxy-2-methoxyphenyl)prop-2-enoic acid CC(=O)NC(=CC1=C(C(=CC=C1)OC2CCCC2)OC)C(=O)O 2.500 20849456;7328148;5704499;2747193 NORMAN:(NS00017088);PUBCHEM:(20849456 7328148 5704499 2747193);PUBMED:(null) 262210 342.132 544 9.069 731128213106832283 731117777737107642 5620 +1 1 0.039 0.039 -765.021 0.999 0.381 32.607 C31H36N2O10 [M + H]+ C31H37N2O10+ KQZPCMCHSNXHQH InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38) 3-{4-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]phenyl}-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 5.000 16397684;3300517 COCONUT:(CNP0370811);SUPERNATURAL:(SN0193071);PUBCHEM:(16397684 3300517) 3145730 597.245 544 9.070 731128225698132947 731117777774856382 5621 +1 1 0.861 0.861 -140.735 1.000 1.000 147.641 C21H20O5 [M + H]+ C21H21O5+ IBRLTXWCVZGFHN InChI=1S/C21H20O5/c1-2-14-7-22-8-15(14)5-12(1)20-16-9-24-21(17(16)10-23-20)13-3-4-18-19(6-13)26-11-25-18/h1-6,16-17,20-21H,7-11H2 5-[4-(1,3-dihydro-2-benzofuran-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(COC6)C=C5 2.100 163066928;163066929 COCONUT:(CNP0358423);SUPERNATURAL:(SN0141312);PUBCHEM:(163066928 163066929) 3145730 353.139 544 9.071 731128216973980582 731117777854548166 5623 +1 2 0.060 0.060 -253.386 0.181 0.198 143.527 C17H23N3O5 [M + Na]+ C17H23N3NaO5+ WTARTFBOCHVLJE InChI=1S/C17H23N3O5/c1-2-23-17(22)20-7-5-13(6-8-20)19-16(21)18-10-12-3-4-14-15(9-12)25-11-24-14/h3-4,9,13H,2,5-8,10-11H2,1H3,(H2,18,19,21) Ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)piperidine-1-carboxylate CCOC(=O)N1CCC(CC1)NC(=O)NCC2=CC3=C(C=C2)OCO3 1.500 38160691 PUBCHEM:(38160691) 2 372.153 544 9.071 731128234267096078 731117777812605122 5622 +1 1 0.015 0.020 -488.154 1.000 0.619 51.570 C30H34N2O9 [M + H]+ C30H35N2O9+ BGHIUZDGPHSOIT InChI=1S/C30H34N2O9/c1-8-12(2)30(38)41-11-19-20-15(23(33)13(3)27(39-6)25(20)35)9-17-22-21-16(10-18(31(22)5)29(37)32(17)19)24(34)14(4)28(40-7)26(21)36/h8,17-19,22,29,37H,9-11H2,1-7H3 {12-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4CC5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)O)C(=O)C(=C(C2=O)OC)C 1.300 9915961;5352101;20056261;6326666;5049;54608526 COCONUT:(CNP0233546);SUPERNATURAL:(SN0024734);PUBCHEM:(9915961 5352101 20056261 6326666 5049 54608526);LOTUS:(Q105100665 Q104935547) 271581186 567.235 544 9.071 731128469961816917 731117777892296906 5624 +1 1 0.332 0.332 -326.804 1.000 1.000 84.491 C23H30O5 [M + H3N + H]+ C23H34NO5+ NBJAKILVLBEXSS InChI=1S/C23H30O5/c1-7-17-14(2)22(15-8-10-18(24-3)20(12-15)26-5)28-23(17)16-9-11-19(25-4)21(13-16)27-6/h8-14,17,22-23H,7H2,1-6H3 2,5-bis(3,4-dimethoxyphenyl)-3-ethyl-4-methyloxolane CCC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 4.700 162826741;162826742;162826743 COCONUT:(CNP0090041);SUPERNATURAL:(SN0240881);PUBCHEM:(162826741 162826742 162826743) 3145730 404.244 544 9.072 731128225945596893 731117777934239950 5625 +1 1 0.447 0.774 -98.942 1.000 1.000 163.049 C14H20O5 [M + H]+ C14H21O5+ AYBWQZGGKFGQLB InChI=1S/C14H20O5/c1-5-19-13(15)7-6-10-8-11(16-2)14(18-4)12(9-10)17-3/h8-9H,5-7H2,1-4H3 Ethyl 3-(3,4,5-trimethoxyphenyl)propionate CCOC(=O)CCC1=CC(=C(C(=C1)OC)OC)OC 2.300 622665 NORMAN:(NS00037043);PUBCHEM:(622665);DSSTox:(DTXSID20220586);PUBMED:(null) 137439215682 269.139 544 9.073 731128232731980801 731117778013931734 5627 +1 1 0.198 0.198 -184.611 1.000 1.000 213.224 C20H18O5 [M + H]+ C20H19O5+ QJSBINYNDXOXHY InChI=1S/C20H18O5/c1-10-11(2)20(21)14-7-18-17(24-9-25-18)6-13(14)19(10)12-3-4-15-16(5-12)23-8-22-15/h3-7,10-11,19H,8-9H2,1-2H3 (-)-Cagayanone B CC1C(C(=O)C2=CC3=C(C=C2C1C4=CC5=C(C=C4)OCO5)OCO3)C 4.100 23259659;14462034;14462035;102180986;162913691;162913692;10903863 COCONUT:(CNP0182735);SUPERNATURAL:(SN0307327);PUBCHEM:(23259659 14462034 14462035 102180986 162913691 162913692 10903863);LOTUS:(Q105222843 Q105222845);KNAPSACK:(QJSBINYNDXOXHY-UHFFFAOYSA-N) 271581202 339.123 544 9.074 731128263576892562 731117778051680474 5628 +1 1 0.231 0.231 -151.807 1.000 1.000 283.524 C12H12O4 [M + H]+ C12H13O4+ KVRKWGMQOATVAE InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3 7,8-dimethoxy-4-methyl-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2OC)OC 1.800 390797 COCONUT:(CNP0345179);PUBCHEM:(390797);PUBMED:(null) 2097218 221.081 544 9.074 731128267704087755 731117778093623518 5629 +1 1 0.619 0.619 -91.974 1.000 1.000 232.064 C21H26O5 [M + H3N + H]+ C21H30NO5+ YPQNDHHCUQGPFN InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3 Nectandrin D CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C 4.100 21602043;21602044;9548904;5320040;102266230;162949665;76335615;98755098;10066965;93061877;13939326;156516;26213322;26213323 COCONUT:(CNP0220354);CHEBI:(65936 182462);SUPERNATURAL:(SN0456894);PUBCHEM:(21602043 21602044 9548904 5320040 102266230 162949665 76335615 98755098 10066965 93061877 13939326 156516 26213322 26213323);DSSTox:(DTXSID40225659);LOTUS:(Q105351783 Q83104726 Q105351788 Q105351787 Q105351782 Q105351785 Q27134435 Q105351781 Q104402701 Q105351784 Q104400216 Q105351786);GNPS:(CCMSLIB00000854332 CCMSLIB00000854329);PUBMED:(null);KNAPSACK:(YPQNDHHCUQGPFN-UHFFFAOYSA-N) 137710538866 376.213 544 9.075 731128208958665613 731117778177509606 5631 +1 1 0.554 0.554 -90.566 1.000 1.000 268.577 C21H26O5 [M + H]+ C21H27O5+ YPQNDHHCUQGPFN InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3 Nectandrin D CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C 4.100 21602043;21602044;9548904;5320040;102266230;162949665;76335615;98755098;10066965;93061877;13939326;156516;26213322;26213323 COCONUT:(CNP0220354);CHEBI:(65936 182462);SUPERNATURAL:(SN0456894);PUBCHEM:(21602043 21602044 9548904 5320040 102266230 162949665 76335615 98755098 10066965 93061877 13939326 156516 26213322 26213323);DSSTox:(DTXSID40225659);LOTUS:(Q105351783 Q83104726 Q105351788 Q105351787 Q105351782 Q105351785 Q27134435 Q105351781 Q104402701 Q105351784 Q104400216 Q105351786);GNPS:(CCMSLIB00000854332 CCMSLIB00000854329);PUBMED:(null);KNAPSACK:(YPQNDHHCUQGPFN-UHFFFAOYSA-N) 137710538866 359.186 544 9.075 731128246950671384 731117778139760866 5630 +1 1 0.051 0.051 -519.602 1.000 1.000 145.255 C32H38N2O7 [M + H]+ C32H39N2O7+ DYJKQZQMDWXEOR InChI=1S/C32H38N2O7/c1-7-18-19-14-22-28-32(20-10-8-9-11-21(20)33(28)3)15-23(26(19)29(32)40-16(2)35)34(22)30(18)41-31(36)17-12-24(37-4)27(39-6)25(13-17)38-5/h8-13,18-19,22-23,26,28-30H,7,14-15H2,1-6H3 CCC1C2CC3C4C5(CC(C2C5OC(=O)C)N3C1OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)C7=CC=CC=C7N4C 4.418 163127747;163127748;163127749;163127750 COCONUT:(CNP0443823);PUBCHEM:(163127747 163127748 163127749 163127750) 2097154 563.276 544 9.075 731128269612496125 731117778219452650 5632 +1 1 0.475 0.895 -119.241 1.000 1.000 77.617 C17H21NO3 [M + H]+ C17H22NO3+ VQJVPZMMHGOHJI InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2,6,8-9,12H,1,3-5,7,10-11,13H2 (4E)-1-Piperidino-5-(1,3-benzodioxol-5-yl)-4-penten-1-one C1CCN(CC1)C(=O)CCC=CC2=CC3=C(C=C2)OCO3 2.900 9814446 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(9814446) 16777218 288.160 545 9.075 731128251702817849 731117778261395694 5633 +1 1 0.058 0.058 -522.143 1.000 1.000 32.527 C32H38N2O7 [M + Na]+ C32H38N2NaO7+ DYJKQZQMDWXEOR InChI=1S/C32H38N2O7/c1-7-18-19-14-22-28-32(20-10-8-9-11-21(20)33(28)3)15-23(26(19)29(32)40-16(2)35)34(22)30(18)41-31(36)17-12-24(37-4)27(39-6)25(13-17)38-5/h8-13,18-19,22-23,26,28-30H,7,14-15H2,1-6H3 CCC1C2CC3C4C5(CC(C2C5OC(=O)C)N3C1OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)C7=CC=CC=C7N4C 4.418 163127747;163127748;163127749;163127750 COCONUT:(CNP0443823);PUBCHEM:(163127747 163127748 163127749 163127750) 2097154 585.258 545 9.077 731128220182623153 731117778299144434 5634 +1 1 0.955 0.955 -97.122 1.000 1.000 48.097 C15H19NO3 [M + H]+ C15H20NO3+ XCBIVSYMPNVWRX InChI=1S/C15H19NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4,6,10H,1-3,5,7-9,11H2 3-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)propan-1-one C1CCN(CC1)C(=O)CCC2=CC3=C(C=C2)OCO3 2.942 9965088 COCONUT:(CNP0365715);SUPERNATURAL:(SN0426101);PUBCHEM:(9965088);LOTUS:(Q105324867);PUBMED:(null) 271581250 262.144 545 9.077 731128252113859663 731117778374641914 5636 +1 1 0.248 0.248 -107.716 1.000 1.000 215.440 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 545 9.077 731128262536705148 731117778336893174 5635 +1 1 0.027 0.027 -467.519 1.000 0.991 54.207 C31H34N2O8 [M + H]+ C31H35N2O8+ VMPLYMUPAYZMTF InChI=1S/C31H34N2O8/c1-33-23(19-35)29(39)27(31(33)41)25(37)17-9-5-3-7-13-21-15-11-10-14-20(21)12-6-2-4-8-16-24(36)26-28(38)22(18-34)32-30(26)40/h2-9,11-13,15-17,20-23,34-37H,10,14,18-19H2,1H3,(H,32,40) 3-[1-hydroxy-7-(6-{7-hydroxy-7-[5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trien-1-yl}cyclohex-2-en-1-yl)hepta-2,4,6-trien-1-ylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione CN1C(C(=O)C(=C(C=CC=CC=CC2C=CCCC2C=CC=CC=CC(=C3C(=O)C(NC3=O)CO)O)O)C1=O)CO 4.700 163029753;163188743 COCONUT:(CNP0308048);SUPERNATURAL:(SN0394344);PUBCHEM:(163029753 163188743);LOTUS:(Q104667618) 271581186 563.240 545 9.081 731128281654343056 731117778601134342 5639 +1 1 0.047 0.047 -389.047 0.999 0.441 41.219 C31H36N2O7 [M + Na]+ C31H36N2NaO7+ WGUBGLKEDHADPC InChI=1S/C31H36N2O7/c34-24-17-18-25(35)30(24)33-29(39)16-10-3-4-11-19-31(40)21-23(26(36)20-27(31)37)32-28(38)15-9-2-1-6-12-22-13-7-5-8-14-22/h1-4,6,9-12,15-16,19,21-22,27,34,37,40H,5,7-8,13-14,17-18,20H2,(H,32,38)(H,33,39) Asukamycin A-Ii C1CCC(CC1)C=CC=CC=CC(=O)NC2=CC(C(CC2=O)O)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O 3.100 163023371;101716423;85192613;10578564;10745234 COCONUT:(CNP0300368);SUPERNATURAL:(SN0409888);PUBCHEM:(163023371 101716423 85192613 10578564 10745234);KNAPSACK:(WGUBGLKEDHADPC-UHFFFAOYSA-N) 3145746 571.242 545 9.081 731128271470572839 731117778647271690 5640 +1 2 0.192 0.192 -159.480 0.016 0.103 83.068 C28H28O5 [M + Na]+ C28H28NaO5+ QJKLHRAJEMJJNA InChI=1S/C28H28O5/c1-30-24-16-14-23(15-17-24)25(29)7-5-6-20-8-10-21(11-9-20)12-13-22-18-26(31-2)28(33-4)27(19-22)32-3/h5,7-19H,6H2,1-4H3 (Z)-1-(4-methoxyphenyl)-4-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one COC1=CC=C(C=C1)C(=O)C=CCC2=CC=C(C=C2)C=CC3=CC(=C(C(=C3)OC)OC)OC 6.100 160854532 PUBCHEM:(160854532) 2 467.182 545 9.081 731128271067919625 731117778685020430 5641 +1 1 0.297 0.297 -88.933 1.000 1.000 178.267 C21H22O6 [M + H]+ C21H23O6+ AWOGQCSIVCQXBT InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3 Kobusin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC 2.800 101066121;124932703;124932704;144314604;53393585;5317318;5320622;137705003;162875204;156599162;92417132;12697524;11210905;11440121;92966415;92966437;10926754;129290;182278;138107453;24728720 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038236);BloodExposome:(10926754);SUPERNATURAL:(SN0017305);MESH:(129290 182278 5320622 10926754 24728720 92417132);FooDB:(FDB017481);PUBCHEM:(101066121 124932703 124932704 144314604 53393585 5317318 5320622 137705003 162875204 156599162 92417132 12697524 11210905 11440121 92966415 92966437 10926754 129290 182278 138107453 24728720);COCONUT:(CNP0140264);CHEBI:(80822 133905 175764);KEGG:(C16957 C17844);DSSTox:(DTXSID00189723 DTXSID50987817 DTXSID901317922);LOTUS:(Q104398830 Q104392565 Q104920171 Q104920166 Q27149865 Q104920162 Q103815905 Q104920159 Q83061925);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(AWOGQCSIVCQXBT-UHFFFAOYSA-N) 138301931902 371.149 545 9.082 731128247592399907 731117778731157778 5642 +1 2 0.035 0.035 -432.886 0.051 0.004 126.495 C23H25FN2O6 [M + K]+ C23H25FKN2O6+ DNUVWNCDCIVCLB InChI=1S/C23H25FN2O6/c24-17-4-2-1-3-16(17)23(29)26-18-7-6-15(32-21(18)12-27)9-10-25-22(28)14-5-8-19-20(11-14)31-13-30-19/h1-5,8,11,15,18,21,27H,6-7,9-10,12-13H2,(H,25,28)(H,26,29) N-[2-[(2S,5R,6S)-5-[[(2-fluorophenyl)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide C1CC(C(OC1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NC(=O)C4=CC=CC=C4F 2.800 54641043;54641044;54641045;54641046;54641047;54641048;54641049;54641050 CHEBI:(118862 119064 119000 119025 119031 118877 118984 119059);PUBCHEM:(54641043 54641044 54641045 54641046 54641047 54641048 54641049 54641050) 34 483.135 545 9.084 731128268786218215 731117778773100822 5643 +1 1 0.355 0.355 -85.690 1.000 1.000 49.725 C22H26O6 [M + Na]+ C22H26NaO6+ KMIKEENHZISTPD InChI=1S/C22H26O6/c1-6-7-15-9-18(24-4)22(19(10-15)25-5)28-14(2)8-16-11-17(23-3)21-20(12-16)26-13-27-21/h6,9-12,14H,1,7-8,13H2,2-5H3 6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2H-1,3-benzodioxole CC(CC1=CC2=C(C(=C1)OC)OCO2)OC3=C(C=C(C=C3OC)CC=C)OC 5.100 163097980;14464323;164612670 COCONUT:(CNP0419087);SUPERNATURAL:(SN0189477);PUBCHEM:(163097980 14464323 164612670);LOTUS:(Q105142977);PUBMED:(null) 271581250 409.163 545 9.085 731128278252762490 731117778815043866 5644 +1 1 0.169 0.169 -117.846 1.000 1.000 180.701 C18H16O4 [M + H]+ C18H17O4+ PIOGFYUYFNCWSN InChI=1S/C18H16O4/c19-15-9-7-13(11-17(15)21)5-3-1-2-4-6-14-8-10-16(20)18(22)12-14/h1-12,19-22H 4-[(1E,3E,5E)-6-(3,4-dihydroxyphenyl)hexa-1,3,5-trienyl]benzene-1,2-diol C1=CC(=C(C=C1C=CC=CC=CC2=CC(=C(C=C2)O)O)O)O 4.100 71680173 PUBCHEM:(71680173) 2 297.113 545 9.086 731128250784265262 731117778856986910 5645 +1 1 0.281 0.281 -148.726 1.000 1.000 245.516 C22H26O6 [M + H]+ C22H27O6+ PEUUVVGQIVMSAW InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3 Eudesmin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC 2.900 6992053;6993828;16464946;137795855;7000209;7068868;7299790;101876449;6326690;16760079;1549047;1715374;24011677;73117;234823;325601;325602;467005;12309534;11870582 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(137795855 73117 234823 325601);SUPERNATURAL:(SN0283466);MESH:(73117 234823 325601);PUBCHEM:(6992053 6993828 16464946 137795855 7000209 7068868 7299790 101876449 6326690 16760079 1549047 1715374 24011677 73117 234823 325601 325602 467005 12309534 11870582);GNPS:(CCMSLIB00000849000);COCONUT:(CNP0163646);CHEBI:(23);KEGG:(C10561);DSSTox:(DTXSID50951699 DTXSID701318017);LOTUS:(Q105207376 Q105207402 Q104251415 Q104398763 Q105207390 Q27105196 Q104397385 Q27284845);PUBMED:(null);KNAPSACK:(PEUUVVGQIVMSAW-UHFFFAOYSA-N) 137798619510 387.181 545 9.087 731128258396927089 731117778903124258 5646 +1 1 0.471 0.471 -170.048 1.000 1.000 102.634 C18H13NO5 [M + H]+ C18H14NO5+ VQQFBJIXIQOSBS InChI=1S/C18H13NO5/c1-21-12-4-3-8-9(16(12)22-2)5-11-14-10(18(20)19-11)6-13-17(15(8)14)24-7-23-13/h3-6H,7H2,1-2H3,(H,19,20) 14,15-dimethoxy-3,5-dioxa-10-azapentacyclo[9.7.1.0²,⁶.0⁸,¹⁹.0¹³,¹⁸]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one COC1=C(C2=CC3=C4C(=CC5=C(C4=C2C=C1)OCO5)C(=O)N3)OC 3.100 14887322 COCONUT:(CNP0123482);SUPERNATURAL:(SN0397455);PUBCHEM:(14887322);LOTUS:(Q105291418);PUBMED:(null) 271581250 324.087 545 9.088 731128284036707768 731117778945067302 5647 +1 1 0.737 0.909 -83.363 1.000 0.999 113.774 C23H26O9 [M + H]+ C23H27O9+ XQWLRAUXZRVNAY InChI=1S/C23H26O9/c1-26-16-5-12(6-17(27-2)21(16)29-4)20(15-10-30-23(25)14(15)9-24)13-7-18(28-3)22-19(8-13)31-11-32-22/h5-8,14-15,20,24H,9-11H2,1-4H3 3-(hydroxymethyl)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one COC1=CC(=CC2=C1OCO2)C(C3COC(=O)C3CO)C4=CC(=C(C(=C4)OC)OC)OC 3.100 163028964;73043687;11655244 COCONUT:(CNP0307120);SUPERNATURAL:(SN0437596);PUBCHEM:(163028964 73043687 11655244);LOTUS:(Q105340144);PUBMED:(null) 271581250 447.166 545 9.088 731128307969406615 731117778987010346 5648 +1 1 -Infinity -Infinity -266.657 1.000 1.000 204.508 C19H21O6 [M + H]+ C19H22O6+ OIPLJUUDZGRRNZ InChI=1S/C19H21O6/c1-20-10-7-11(21-2)17-14(24-5)9-15(25-6)18-13(23-4)8-12(22-3)16(10)19(17)18/h7-9H,1-6H3 1,3,4,6,7,9-Hexamethoxy-9bH-phenalene-9b-ylradical COC1=CC(=C2C(=C[C](C3=C(C=C(C1=C23)OC)OC)OC)OC)OC 3.000 102519329 PUBCHEM:(102519329) 2 346.142 545 9.089 731128323706435326 731117779024759086 5649 +1 1 0.515 0.664 -36.447 1.000 1.000 64.558 C17H14O7 [M + H]+ C17H15O7+ LUJAXSNNYBCFEE InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 3,7-O-Dimethylquercetin COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O 2.800 86289338;5280417 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029263);MiMeDB:(MMDBc0031945);BloodExposome:(5280417);LIPIDMAPS:(LMPK12112731);SUPERNATURAL:(SN0215658);MESH:(5280417);FooDB:(FDB000176);PUBCHEM:(86289338 5280417);GNPS:(CCMSLIB00000081738);COCONUT:(CNP0386358);NORMAN:(NS00045988);METACYC:(345-TRIHYDROXY-37-DIMETHOXYFLAVONE);PLANTCYC:(345-TRIHYDROXY-37-DIMETHOXYFLAVONE);CHEBI:(18010 77710);KEGG:(C01265);DSSTox:(DTXSID40174734);LOTUS:(Q27102757);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LUJAXSNNYBCFEE-UHFFFAOYSA-N) 141523556734 331.082 545 9.089 731128256056505446 731117779062507826 5650 +1 1 0.196 0.196 -407.301 0.999 0.954 51.974 C25H29NO6 [M + H]+ C25H30NO6+ XJETUKXZMGLIOC InChI=1S/C25H29NO6/c1-15(2)32-20-11-8-18(14-16(20)3)23(28)21-22(17-6-9-19(27)10-7-17)26(12-5-13-31-4)25(30)24(21)29/h6-11,14-15,22,27-28H,5,12-13H2,1-4H3 (5S)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCOC)C3=CC=C(C=C3)O)O)OC(C)C 3.900 16429014;5768420;3148763;25768310;25768311 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429014 5768420 3148763 25768310 25768311) 67108866 440.208 545 9.089 731128263170045063 731117779104450870 5651 +1 1 0.473 0.595 -93.255 1.000 1.000 241.575 C11H12O4 [M + H]+ C11H13O4+ CDICDSOGTRCHMG InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 Sinapaldehyde COC1=CC(=CC(=C1O)OC)C=CC=O 1.400 16109953;5280802;5352903;153710440;10987510;119216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258301);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280802);SUPERNATURAL:(SN0042630 SN0042631);MESH:(5280802);FooDB:(FDB001515);PUBCHEM:(16109953 5280802 5352903 153710440 10987510 119216);COCONUT:(CNP0165715);METACYC:(SINAPALDEHYDE);PLANTCYC:(SINAPALDEHYDE);CHEBI:(27949);KEGG:(C05610);DSSTox:(DTXSID10863340 DTXSID201016569 DTXSID901233504);LOTUS:(Q63392287 Q2288772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CDICDSOGTRCHMG-UHFFFAOYSA-N) 138503391614 209.081 545 9.091 731128302332261970 731117779142199610 5652 +1 1 0.044 0.044 -282.968 1.000 1.000 41.951 C19H26N2O6 [M + H]+ C19H27N2O6+ PNYVBSYRDNCHAN InChI=1S/C19H26N2O6/c1-19(2,3)27-17(23)20-11-15(16(22)26-14-9-10-14)21-18(24)25-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,23)(H,21,24) cyclopropyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate CC(C)(C)OC(=O)NCC(C(=O)OC1CC1)NC(=O)OCC2=CC=CC=C2 2.700 155570659 PUBCHEM:(155570659) 2 379.187 545 9.091 731128310758618809 731117779217697086 5653 +1 1 0.059 0.059 -97.720 1.000 1.000 98.745 C14H16O4 [M + H]+ C14H17O4+ UXBCAWHJMZPSBQ InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18) Mycorradicin CC(=CC=CC=C(C)C=CC(=O)O)C=CC(=O)O 3.400 161217451;6444309;197689 COCONUT:(CNP0190192);HMDB:(HMDB0302033);TeroMol:(TKC023696);METACYC:(CPD-21245);CHEBI:(181403);SUPERNATURAL:(SN0382411);KEGG:(C20426);MESH:(6444309);FooDB:(FDB001772);PUBCHEM:(161217451 6444309 197689);DSSTox:(DTXSID301166030);PUBMED:(null);KNAPSACK:(UXBCAWHJMZPSBQ-UHFFFAOYSA-N) 137987361150 249.112 546 9.092 731128271420241171 731117779255445826 5655 +1 1 0.038 0.133 -295.570 1.000 0.998 34.259 C17H19NO6 [M + Na]+ C17H19NNaO6+ SDVHSXZSEQRFSU InChI=1S/C17H19NO6/c1-22-12-9-11(10-13(23-2)17(12)24-3)7-8-16(21)18-14(19)5-4-6-15(18)20/h4-5,7-10,15,20H,6H2,1-3H3 COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)O 2.100 134766237;133052529 COCONUT:(CNP0466781);SUPERNATURAL:(SN0342768);PUBCHEM:(134766237 133052529) 3145730 356.111 546 9.093 731128266659706048 731117779297388870 5656 +1 1 0.045 0.045 -218.794 0.948 0.500 71.174 C17H19NO6 [M + H3N + H]+ C17H23N2O6+ GGOVMPGTHNDELL InChI=1S/C17H19NO6/c1-2-21-13-5-7-14(8-6-13)23-12-17(20)24-11-16(19)18-10-15-4-3-9-22-15/h3-9H,2,10-12H2,1H3,(H,18,19) [2-(Furan-2-ylmethylamino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate CCOC1=CC=C(C=C1)OCC(=O)OCC(=O)NCC2=CC=CO2 2.100 7273960 PUBCHEM:(7273960) 2 351.156 546 9.094 731128267821528278 731117779335137610 5657 +1 1 0.032 0.032 -323.236 1.000 0.991 74.938 C17H19NO6 [M + H]+ C17H20NO6+ CRDGJRIPIASRRY InChI=1S/C17H19NO6/c1-3-22-16(20)7-6-13-10(2)12-5-4-11(23-9-15(18)19)8-14(12)24-17(13)21/h4-5,8H,3,6-7,9H2,1-2H3,(H2,18,19) ethyl 3-[7-(carbamoylmethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]propanoate CCOC(=O)CCC1=C(C2=C(C=C(C=C2)OCC(=O)N)OC1=O)C 1.200 907563 COCONUT:(CNP0376397);SUPERNATURAL:(SN0053388);PUBCHEM:(907563) 3145730 334.129 546 9.094 731128269109179634 731117779377080654 5658 +1 1 0.166 0.166 -268.270 1.000 0.656 22.614 C17H19NO6 [M + K]+ C17H19KNO6+ SDVHSXZSEQRFSU InChI=1S/C17H19NO6/c1-22-12-9-11(10-13(23-2)17(12)24-3)7-8-16(21)18-14(19)5-4-6-15(18)20/h4-5,7-10,15,20H,6H2,1-3H3 COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)O 2.100 134766237;133052529 COCONUT:(CNP0466781);SUPERNATURAL:(SN0342768);PUBCHEM:(134766237 133052529) 3145730 372.085 546 9.095 731128274398197060 731117779414829394 5659 +1 1 0.051 0.051 -316.465 1.000 0.962 54.346 C15H17NO5 [M + H]+ C15H18NO5+ DKOKZMUXKPIHKX InChI=1S/C15H17NO5/c1-8(17)12-13(16(2)15(19)14(12)18)10-6-5-9(20-3)7-11(10)21-4/h5-7,13,18H,1-4H3 4-acetyl-5-(2,4-dimethoxyphenyl)-3-hydroxy-1-methyl-2,5-dihydro-1H-pyrrol-2-one CC(=O)C1=C(C(=O)N(C1C2=C(C=C(C=C2)OC)OC)C)O 1.300 869987;869988;2868052 COCONUT:(CNP0153407);SUPERNATURAL:(SN0068268);PUBCHEM:(869987 869988 2868052);PUBMED:(null) 3145794 292.119 546 9.097 731128271457989917 731117779452578134 5660 +1 1 0.947 0.947 -104.592 1.000 0.999 57.555 C15H19NO2 [M + H]+ C15H20NO2+ ICMXQLGIFUXUMR InChI=1S/C15H19NO2/c1-18-14-8-5-13(6-9-14)7-10-15(17)16-11-3-2-4-12-16/h5-10H,2-4,11-12H2,1H3 (Z)-3-(4-methoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one COC1=CC=C(C=C1)C=CC(=O)N2CCCCC2 2.989 762398;780754;1678131 SUPERNATURAL:(SN0141949);PUBCHEM:(762398 780754 1678131);DSSTox:(DTXSID90354029);PUBMED:(null) 137440002114 246.149 546 9.098 731128312855770820 731117779490326874 5661 +1 1 0.962 0.962 -11.752 1.000 0.998 54.711 C14H17NO [M + H]+ C14H18NO+ KNOXUMZPTHELAO InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2 3-phenyl-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2=CC=CC=C2 3.002 764160;1551291;223147 COCONUT:(CNP0145231);CHEBI:(157738);SUPERNATURAL:(SN0190437);PUBCHEM:(764160 1551291 223147);LOTUS:(Q105143500 Q63409310);PUBMED:(null) 271581282 216.139 546 9.099 731128271655122228 731117779532269918 5662 +1 1 0.144 0.162 -193.508 1.000 1.000 182.399 C21H20O6 [M + H]+ C21H21O6+ ZIUSSTSXXLLKKK InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3 Curcumin COC1=C(C=CC(=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O)O 4.000 149510777;134117534;101205613;6971205;87557423;87401458;87401562;16053905;5281767;154041876;154041877;101582407;88034079;10595440;10666836;442783 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242310);BloodExposome:(101205613);SUPERNATURAL:(SN0471519);PUBCHEM:(149510777 134117534 101205613 6971205 87557423 87401458 87401562 16053905 5281767 154041876 154041877 101582407 88034079 10595440 10666836 442783);GNPS:(CCMSLIB00000078313 CCMSLIB00000078714 CCMSLIB00000848521);COCONUT:(CNP0270212);METACYC:(CPD-6602);PLANTCYC:(CPD-6602);KEGG:(C10443);DSSTox:(DTXSID20331949);LOTUS:(Q105377517 Q82096682 Q76285983);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ZIUSSTSXXLLKKK-UHFFFAOYSA-N) 137765198170 369.134 546 9.100 731128378240776379 731117779570018658 5663 +1 1 0.246 0.313 -137.311 1.000 0.597 57.353 C19H15NO4 [M + H]+ C19H16NO4+ KTFPZTCBZNFIPH InChI=1S/C19H15NO4/c1-22-13-8-12-14(23-2)9-20-17-15(12)16(19(13)24-3)10-6-4-5-7-11(10)18(17)21/h4-9H,1-3H3 Splendidine COC1=C(C2=C3C(=C1)C(=CN=C3C(=O)C4=CC=CC=C42)OC)OC 3.500 196452 COCONUT:(CNP0314825);SUPERNATURAL:(SN0194787);MESH:(196452);PUBCHEM:(196452);DSSTox:(DTXSID70218493);LOTUS:(Q83095370);PUBMED:(null);KNAPSACK:(KTFPZTCBZNFIPH-UHFFFAOYSA-N) 137710534742 322.108 546 9.102 731128275547436379 731117779607767398 5664 +1 1 0.131 0.131 -185.629 0.902 0.877 83.830 C34H30N4O7 [M + K]+ C34H30KN4O7+ ZHOZEBCEPVYWQJ InChI=1S/C34H30N4O7/c39-23-35-29-9-1-25(2-10-29)21-27-5-13-31(14-6-27)37-33(41)44-19-17-43-18-20-45-34(42)38-32-15-7-28(8-16-32)22-26-3-11-30(12-4-26)36-24-40/h1-16H,17-22H2,(H,37,41)(H,38,42) Carbamic acid, [4-[(4-isocyanatophenyl)methyl]phenyl]-, oxydi-2,1-ethanediyl ester C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)NC(=O)OCCOCCOC(=O)NC3=CC=C(C=C3)CC4=CC=C(C=C4)N=C=O 8.100 172909 NORMAN:(NS00037292);PUBCHEM:(172909);DSSTox:(DTXSID0072437) 137439215618 645.175 546 9.103 731128632746950420 731117779645516138 5665 +1 1 0.115 0.115 -348.353 1.000 0.239 24.798 C32H36N2O6 [M + H]+ C32H37N2O6+ ZQTGNEFTUYHAAU InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2 Nigramide P C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.300 163023494;11432734;72959348;132602695 COCONUT:(CNP0300526);SUPERNATURAL:(SN0477772);PUBCHEM:(163023494 11432734 72959348 132602695);LOTUS:(Q105381741 Q105381742) 271581186 545.264 546 9.103 731128386906208533 731117779687459182 5666 +1 1 0.019 0.019 -503.762 1.000 1.000 49.423 C31H36N2O7 [M + H]+ C31H37N2O7+ WGUBGLKEDHADPC InChI=1S/C31H36N2O7/c34-24-17-18-25(35)30(24)33-29(39)16-10-3-4-11-19-31(40)21-23(26(36)20-27(31)37)32-28(38)15-9-2-1-6-12-22-13-7-5-8-14-22/h1-4,6,9-12,15-16,19,21-22,27,34,37,40H,5,7-8,13-14,17-18,20H2,(H,32,38)(H,33,39) Asukamycin A-Ii C1CCC(CC1)C=CC=CC=CC(=O)NC2=CC(C(CC2=O)O)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O 3.100 163023371;101716423;85192613;10578564;10745234 COCONUT:(CNP0300368);SUPERNATURAL:(SN0409888);PUBCHEM:(163023371 101716423 85192613 10578564 10745234);KNAPSACK:(WGUBGLKEDHADPC-UHFFFAOYSA-N) 3145746 549.260 546 9.104 731128275476133199 731117779762956662 5668 +1 1 -Infinity -Infinity -353.312 1.000 1.000 50.311 C7H9N2O5 [M + H]+ C7H10N2O5+ OPTIARYLRWUVJQ InChI=1S/C7H9N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,(H,9,10)(H,11,12)(H,13,14) [C]C(C(=O)O)NC(=O)CC(C(=O)O)N -4.100 101068264 PUBCHEM:(101068264) 2 202.058 546 9.105 731128276818310511 731117779800705402 5669 +1 1 0.748 0.748 -188.798 0.948 0.050 13.136 C26H40O12 [M + Na]+ C26H40NaO12+ DXVSUVFXXPRFDG InChI=1S/C26H40O12/c1-14(9-11-27)18(29)7-5-16(3)24(34)36-12-10-15(2)19(30)8-6-17(4)25(35)38-26-23(33)22(32)21(31)20(13-28)37-26/h5-6,9-10,18-23,26-33H,7-8,11-13H2,1-4H3 (2E,6E)-5-Hydroxy-8-[[(2E,6E)-5,8-dihydroxy-2,6-dimethyl-1-oxo-2,6-octadienyl]oxy]-2,6-dimethyl-2,6-octadienoic acid beta-D-glucopyranosyl ester CC(=CCC(C(=CCO)C)O)C(=O)OCC=C(C)C(CC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)O -0.100 101612267 TeroMol:(TKC021850);PUBCHEM:(101612267) 8388610 567.240 546 9.106 731128289782904295 731117779913951618 5672 +1 3 0.029 0.027 -408.172 0.152 0.316 98.199 C13H14ClN5O4S [M + H]+ C13H15ClN5O4S+ WCTDCNDFJVKKHF InChI=1S/C13H14ClN5O4S/c1-6(12(20)21)19-24(22,23)7-2-3-8-9(4-7)11(18-13(15)16)17-5-10(8)14/h2-6,19H,1H3,(H,20,21)(H4,15,16,17,18) CC(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C(=CN=C2N=C(N)N)Cl 0.500 16658409;16658805 PUBCHEMANNOTATIONBIO;PUBCHEM:(16658409 16658805);PUBMED 16777282 372.053 546 9.106 731128290772760059 731117779955894662 5673 +1 2 0.067 0.067 -361.899 0.086 0.028 21.545 C18H13N3O4 [M + K]+ C18H13KN3O4+ VRUGDXJWCHBSPO InChI=1S/C18H13N3O4/c1-10-3-6-16-12(7-10)17(22)13-9-19-14-8-11(21(23)24)4-5-15(14)20(2)18(13)25-16/h3-9H,1-2H3 (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2,6-dimethyl-9-nitro- CC1=CC2=C(C=C1)OC3=C(C2=O)C=NC4=C(N3C)C=CC(=C4)[N+](=O)[O-] 3.000 3087619 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3087619);DSSTox:(DTXSID10151057) 137506062338 374.054 546 9.107 731128292991546898 731117780018809226 5674 +1 2 0.038 0.038 -160.926 0.389 0.083 32.925 C12H17BN4O3 [M + H]+ C12H18BN4O3+ AUGAQGWMAUNJTC InChI=1S/C12H17BN4O3/c1-9(2)6-17-12(15-8-16-17)7-20-11-3-10(13(18)19)4-14-5-11/h3-5,8-9,18-19H,6-7H2,1-2H3 [5-[[2-(2-Methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridin-3-yl]boronic acid B(C1=CC(=CN=C1)OCC2=NC=NN2CC(C)C)(O)O 1.084 65612414 PUBCHEM:(65612414) 2 276.150 546 9.107 731128641215250308 731117780056557966 5675 +1 1 0.095 0.095 -241.655 1.000 0.992 64.704 C13H20N2O3 [M + Na]+ C13H20N2NaO3+ GGUGOVVMUZSYEC InChI=1S/C13H20N2O3/c1-8(2)15-10-5-14(13(17)9-3-4-9)6-11(10)18-7-12(15)16/h8-11H,3-7H2,1-2H3 6-cyclopropanecarbonyl-4-(propan-2-yl)-octahydropyrrolo[3,4-b][1,4]oxazin-3-one CC(C)N1C2CN(CC2OCC1=O)C(=O)C3CC3 0.000 76400881;56775291 COCONUT:(CNP0004077);SUPERNATURAL:(SN0105355);PUBCHEM:(76400881 56775291) 3145730 275.137 546 9.107 731128281088112005 731117780098501010 5676 +1 2 0.034 0.034 -404.465 0.014 0.024 25.702 C30H38N2O6 [M + Na]+ C30H38N2NaO6+ AKKSYQOXWNGAJZ InChI=1S/C30H38N2O6/c1-19(2)25-29(35)37-24(18-22-15-11-8-12-16-22)28(34)32(6)26(20(3)4)30(36)38-23(27(33)31(25)5)17-21-13-9-7-10-14-21/h7-16,19-20,23-26H,17-18H2,1-6H3 6,12-dibenzyl-4,10-dimethyl-3,9-bis(propan-2-yl)-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)CC2=CC=CC=C2)C(C)C)C)CC3=CC=CC=C3 5.600 51694078;51694079;51694080;51694081;45782780 COCONUT:(CNP0045022);SUPERNATURAL:(SN0007964);PUBCHEM:(51694078 51694079 51694080 51694081 45782780) 3145730 545.261 547 9.109 731128303733159529 731117780140444054 5677 +1 2 0.049 0.049 -605.234 0.318 0.300 27.523 C31H32F3N3O4 [M + H]+ C31H33F3N3O4+ HAQSRQBHUMPZSN InChI=1S/C31H32F3N3O4/c1-19-15-37(20(2)18-38)30(39)25-12-23(27-13-22-8-4-5-10-26(22)40-27)14-35-29(25)41-28(19)17-36(3)16-21-7-6-9-24(11-21)31(32,33)34/h4-14,19-20,28,38H,15-18H2,1-3H3 (2R,3S)-8-(2-benzofuranyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one CC1CN(C(=O)C2=C(N=CC(=C2)C3=CC4=CC=CC=C4O3)OC1CN(C)CC5=CC(=CC=C5)C(F)(F)F)C(C)CO 5.500 44505298 CHEBI:(130768);PUBCHEM:(44505298) 34 568.242 547 9.109 731128337623136100 731117780178192794 5678 +1 1 0.083 0.083 -179.866 1.000 0.730 11.639 C16H17NO3 [M + Na]+ C16H17NNaO3+ NEMOSCRCJWXSPN InChI=1S/C16H17NO3/c1-12-8-9-14(15(10-12)19-2)20-11-16(18)17-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,17,18) 2-(2-methoxy-4-methylphenoxy)-N-phenylacetamide CC1=CC(=C(C=C1)OCC(=O)NC2=CC=CC=C2)OC 3.100 2627719 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(2627719) 67108866 294.111 547 9.110 731128295575238204 731117780362742186 5682 +1 1 0.990 0.990 -25.573 1.000 0.933 57.607 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.129 547 9.110 731128304953702027 731117780417268142 5683 +1 1 0.033 0.033 -261.346 0.749 0.709 69.912 C16H18N2O5S [M + K]+ C16H18KN2O5S+ TYZQXUXJOMQTEB InChI=1S/C16H18N2O5S/c1-11(19)17-12-4-7-14(8-5-12)24(20,21)18-13-6-9-15(22-2)16(10-13)23-3/h4-10,18H,1-3H3,(H,17,19) N-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]acetamide CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)OC)OC 1.600 1095103 CHEBI:(107699);PUBCHEM:(1095103);PUBMED:(null) 98 389.056 547 9.110 731128327577777940 731117780463405490 5684 +1 1 0.039 0.039 -575.885 0.999 0.005 38.028 C28H37N5O5 [M + Na]+ C28H37N5NaO5+ HTMGNWWTKIFEMM InChI=1S/C28H37N5O5/c1-19-16-33(20(2)18-34)27(35)24-14-21(8-7-13-31(3)4)15-29-26(24)38-25(19)17-32(5)28(36)30-22-9-11-23(37-6)12-10-22/h9-12,14-15,19-20,25,34H,13,16-18H2,1-6H3,(H,30,36) 1-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea CC1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)OC1CN(C)C(=O)NC3=CC=C(C=C3)OC)C(C)CO 2.100 54619307;54619359;54619361;54619386;54619530;54619532;54619587;44484547 CHEBI:(114091 114035 114085 114170 113880 113911 113984 114071);PUBCHEM:(54619307 54619359 54619361 54619386 54619530 54619532 54619587 44484547) 34 546.267 547 9.110 731128414269848063 731117780505348534 5685 +1 1 0.348 0.348 -489.273 1.000 1.000 37.638 C26H31NO7 [M + H]+ C26H32NO7+ GRGBRUWUFWKXFY InChI=1S/C26H31NO7/c1-6-33-21-14-17(7-9-19(21)28)23-22(25(30)26(31)27(23)11-12-32-5)24(29)18-8-10-20(16(4)13-18)34-15(2)3/h7-10,13-15,23,28-29H,6,11-12H2,1-5H3 (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCOC)O 3.900 4463484;16429254;6116642;40928094;40928095;98346037;98346039 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4463484 16429254 6116642 40928094 40928095 98346037 98346039) 67108866 470.218 547 9.111 731128283072017830 731117780589234622 5687 +1 1 0.617 0.617 -29.196 1.000 1.000 85.371 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 547 9.111 731128293352257052 731117780631177666 5688 +1 1 0.601 0.601 -91.665 1.000 1.000 85.090 C16H19NO3 [M + H]+ C16H20NO3+ WHAAPCGHVWVUEX InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) Piperlonguminine CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.122 5320621;24180653;88780278;276752;24763329;24763330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030187);BloodExposome:(5320621);SUPERNATURAL:(SN0410048);MESH:(5320621);FooDB:(FDB002005);PUBCHEM:(5320621 24180653 88780278 276752 24763329 24763330);GNPS:(CCMSLIB00000080181);COCONUT:(CNP0230795);CHEBI:(173942);DSSTox:(DTXSID401021742);LOTUS:(Q15425267 Q105305172 Q104200215 Q105305175);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHAAPCGHVWVUEX-UHFFFAOYSA-N) 138301935742 274.144 547 9.111 731128283957015985 731117780673120710 5689 +1 1 0.039 0.039 -363.305 1.000 1.000 31.137 C13H20FNO4 [M + Na]+ C13H20FNNaO4+ NBOURJIOPAPXKD InChI=1S/C13H20FNO4/c1-13(2,3)15-6-8(16)7-19-10-5-4-9(17)12(18)11(10)14/h4-5,8,15-18H,6-7H2,1-3H3 4-[3-(Tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol CC(C)(C)NCC(COC1=C(C(=C(C=C1)O)O)F)O 1.200 559929 MESH:(559929);PUBCHEM:(559929);DSSTox:(DTXSID20927568);PUBMED:(null) 137438953542 296.126 547 9.111 731128294539245095 731117780748618186 5690 +1 1 0.151 0.151 -450.069 1.000 0.997 35.296 C26H31NO7 [M + Na]+ C26H31NNaO7+ GRGBRUWUFWKXFY InChI=1S/C26H31NO7/c1-6-33-21-14-17(7-9-19(21)28)23-22(25(30)26(31)27(23)11-12-32-5)24(29)18-8-10-20(16(4)13-18)34-15(2)3/h7-10,13-15,23,28-29H,6,11-12H2,1-5H3 (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCOC)O 3.900 4463484;16429254;6116642;40928094;40928095;98346037;98346039 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4463484 16429254 6116642 40928094 40928095 98346037 98346039) 67108866 492.200 547 9.115 731128339682539397 731117780824115662 5692 +1 1 0.101 0.101 -317.010 1.000 1.000 92.663 C32H36N2O7 [M + H]+ C32H37N2O7+ GSSDBANKMIOXTM InChI=1S/C32H36N2O7/c1-4-20-7-6-8-21(5-2)30(20)33-28(35)17-34-16-25(23-11-14-26-27(15-23)41-19-40-26)29(32(36)37)31(34)22-9-12-24(13-10-22)39-18-38-3/h6-15,25,29,31H,4-5,16-19H2,1-3H3,(H,33,35)(H,36,37) (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(methoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid CCC1=C(C(=CC=C1)CC)NC(=O)CN2CC(C(C2C3=CC=C(C=C3)OCOC)C(=O)O)C4=CC5=C(C=C4)OCO5 2.800 53855331 PUBCHEM:(53855331) 2 561.260 547 9.123 731128339770619792 731117780861864402 5694 +1 1 0.472 0.472 -227.754 1.000 1.000 32.183 C16H17NO4 [M + Na]+ C16H17NNaO4+ GZWWKXIXYHBDDX InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC 2.100 14707485;72737951 COCONUT:(CNP0169010);SUPERNATURAL:(SN0119798);KEGG:(C10444);PUBCHEM:(14707485 72737951);LOTUS:(Q105024693 Q105024694);PUBMED:(null) 271581506 310.106 547 9.124 731128341699999655 731117780903807446 5695 +1 1 0.113 0.113 -415.765 1.000 1.000 45.688 C16H17NO4 [M + H]+ C16H18NO4+ VFMQMACUYWGDOJ InChI=1S/C16H17NO4/c1-11(18)17-14(8-12-6-4-3-5-7-12)15-9-13(20-2)10-16(19)21-15/h3-7,9-10,14H,8H2,1-2H3,(H,17,18) Pyrophen CC(=O)NC(CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC 1.600 131349;370342 COCONUT:(CNP0290779);NORMAN:(NS00094955);MiMeDB:(MMDBc0007043);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0388891);MESH:(131349);PUBCHEM:(131349 370342);DSSTox:(DTXSID50156940);LOTUS:(Q104199319 Q63395399);GNPS:(CCMSLIB00000080046);PUBMED:(null);KNAPSACK:(VFMQMACUYWGDOJ-UHFFFAOYSA-N) 138851651670 288.124 547 9.125 731128291066361350 731117780983499230 5697 +1 1 0.129 0.129 -308.143 1.000 1.000 26.112 C18H24N2O4 [M + H]+ C18H25N2O4+ PRRXUXHKGRMPDN InChI=1S/C18H24N2O4/c19-15-5-1-3-7-17(15)23-13-11-21-9-10-22-12-14-24-18-8-4-2-6-16(18)20/h1-8H,9-14,19-20H2 2-(2-{2-[2-(2-aminophenoxy)ethoxy]ethoxy}ethoxy)aniline C1=CC=C(C(=C1)N)OCCOCCOCCOC2=CC=CC=C2N 1.930 666143 COCONUT:(CNP0065209);PUBCHEM:(666143);PUBMED:(null) 2097218 333.182 548 9.126 731128303204677213 731117781021247970 5698 +1 1 0.104 0.104 -274.475 1.000 1.000 93.919 C18H23NO2 [M + H]+ C18H24NO2+ LOUOCBKBIWBTTR InChI=1S/C18H23NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h8-14,21H,2-7H2,1H3 (E)-1-Hydroxy-2-(Non-1-En-1-Yl)Quinolin-4-One CCCCCCCC=CC1=CC(=O)C2=CC=CC=C2N1O 5.400 85960509;129626647 COCONUT:(CNP0081756);CHEBI:(137441);SUPERNATURAL:(SN0211369);PUBCHEM:(85960509 129626647) 3145762 286.181 548 9.127 731128328315975465 731117781058996710 5699 +1 2 0.314 0.314 -419.510 0.231 0.142 55.261 C32H36N2O7 [M + Na]+ C32H36N2NaO7+ VWRLMMCGDWPJPY InChI=1S/C32H36N2O7/c1-21-28(30(39)24(19-35)33-21)26(37)17-9-5-3-7-13-22-15-11-12-16-23(22)14-8-4-6-10-18-27(38)29-31(40)25(20-36)34(2)32(29)41/h3-10,12-14,16-18,22-25,33,35-38H,1,11,15,19-20H2,2H3 Polycephalin B CN1C(C(=O)C(=C(C=CC=CC=CC2C=CCCC2C=CC=CC=CC(=C3C(=C)NC(C3=O)CO)O)O)C1=O)CO 5.200 162816442;100954376 COCONUT:(CNP0073795);SUPERNATURAL:(SN0402149);PUBCHEM:(162816442 100954376);LOTUS:(Q104667063) 271581186 583.242 548 9.129 731128298670634568 731117781100939754 5700 +1 3 0.406 0.576 -89.773 0.095 0.211 2.435 C17H15N5 [M + K]+ C17H15KN5+ UTOJJUJERHHGQC InChI=1S/C17H15N5/c1-2-18-15-13-10-6-7-11-14(13)17-20-19-16(22(17)21-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,18,21) 1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N-ethyl-3-phenyl- CCNC1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC=CC=C4 3.300 3071190 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3071190);DSSTox:(DTXSID80236385);PUBMED 137506062402 328.095 548 9.129 731128303829628532 731117781138688494 5701 +1 1 0.322 0.322 -176.763 1.000 0.489 177.419 C22H30O9 [M + C2H3N + H]+ C24H34NO9+ WBWZGCUIENLWPY InChI=1S/C22H30O9/c1-12(2)6-17(24)30-16-7-15-14(9-27-13(3)23)10-28-20(19(15)22(16)11-29-22)31-18(25)8-21(4,5)26/h7,10,12,16,19-20,26H,6,8-9,11H2,1-5H3 [4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-hydroxy-3-methylbutanoate CC(C)CC(=O)OC1C=C2C(C13CO3)C(OC=C2COC(=O)C)OC(=O)CC(C)(C)O 0.400 21720132 PUBCHEM:(21720132) 2 480.224 548 9.130 731128394359486808 731117781176437234 5702 +1 1 0.424 0.424 -121.160 1.000 0.500 191.076 C22H28O6 [M + H3N + H]+ C22H32NO6+ IQBXVNSNERBTIG InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3 2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 4.100 21636108;102586101;44566598;44566599;71437670 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0106299);HMDB:(HMDB0030825);CHEBI:(175945);SUPERNATURAL:(SN0152247);PUBCHEM:(21636108 102586101 44566598 44566599 71437670);DSSTox:(DTXSID501133639);LOTUS:(Q105117676);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760866410 406.223 548 9.131 731128321043052251 731117781218380278 5703 +1 1 0.006 0.022 -528.103 1.000 1.000 68.800 C25H37NO8 [M + H]+ C25H38NO8+ MXTRNUZJGMQISX InChI=1S/C25H37NO8/c1-5-26-10-13-6-7-16(30-3)24-17(13)20(34-12(2)27)25(21(24)26)23(32-11-33-25)9-15(28)14-8-22(24,29)19(23)18(14)31-4/h13-21,28-29H,5-11H2,1-4H3 14-ethyl-2,6-dihydroxy-4,19-dimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-21-yl acetate CCN1CC2CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)O)OCO5)OC(=O)C)OC -0.400 74429962;102032667;25209783 COCONUT:(CNP0203257);TeroMol:(TKC175469);SUPERNATURAL:(SN0238240);PUBCHEM:(74429962 102032667 25209783);LOTUS:(Q105174613) 279969794 480.260 548 9.131 731128334552905548 731117781260323322 5704 +1 2 0.123 0.123 -186.024 0.051 0.052 25.936 C20H16N2O6S [M + Na]+ C20H16N2NaO6S+ ZRWLYRDALGQUID InChI=1S/C20H16N2O6S/c1-22-18(25)16(10-12-5-2-3-8-15(12)28-11-17(23)24)29-20(22)21-14-7-4-6-13(9-14)19(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27) 3-[[5-[[2-(Carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid CN1C(=O)C(=CC2=CC=CC=C2OCC(=O)O)SC1=NC3=CC=CC(=C3)C(=O)O 3.300 6974143;5766626;1206407 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(6974143 5766626 1206407);PUBMED:(null) 16777282 435.061 548 9.131 731128348729653215 731117781302266366 5705 +1 1 0.042 0.042 -420.714 1.000 1.000 143.349 C24H35NO6 [M + H]+ C24H36NO6+ VOXUPDHYBHIXPH InChI=1S/C24H35NO6/c1-11(26)31-19-17-21-24(15(29-4)6-7-22(2,10-25-21)20(19)24)13-8-12-14(28-3)9-23(17,30-5)16(13)18(12)27/h10,12-21,27H,6-9H2,1-5H3 Peregrinine CC(=O)OC1C2C3C4(C1C(CCC4OC)(C=N3)C)C5CC6C(CC2(C5C6O)OC)OC 0.400 163106323;163106324;101929537 COCONUT:(CNP0426291);SUPERNATURAL:(SN0396175);PUBCHEM:(163106323 163106324 101929537);LOTUS:(Q105290517);KNAPSACK:(VOXUPDHYBHIXPH-UHFFFAOYSA-N) 271581202 434.255 548 9.132 731128308166538914 731117781340015106 5706 +1 1 0.372 0.372 -89.672 1.000 1.000 82.884 C11H8O4 [M + H]+ C11H9O4+ ILFXSWVYDSZVBC InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 6-methoxy-4-oxo-4H-chromene-3-carbaldehyde COC1=CC2=C(C=C1)OC=C(C2=O)C=O 1.200 688879 COCONUT:(CNP0193117);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0148595);PUBCHEM:(688879);DSSTox:(DTXSID30350989);PUBMED:(null) 137509208130 205.050 548 9.133 731128310557292205 731117781386152454 5707 +1 1 0.072 0.072 -156.657 1.000 1.000 267.657 C22H26O7 [M + H]+ C22H27O7+ WFZOUCNSEQSJLO InChI=1S/C22H26O7/c1-24-17-6-5-12(8-18(17)25-2)20-14-10-29-21(15(14)11-28-20)13-7-16(23)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3 5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,3-dimethoxyphenol COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)O)OC 2.600 162901383;162901384 COCONUT:(CNP0169510);SUPERNATURAL:(SN0409277);PUBCHEM:(162901383 162901384);LOTUS:(Q105304266) 271581186 403.176 548 9.133 731128403037501867 731117781465844238 5709 +1 1 0.544 0.544 -94.971 1.000 1.000 222.037 C22H28O6 [M + H]+ C22H29O6+ INGQOQQCQKLKSZ InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3 4-{2-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]propyl}-2,6-dimethoxyphenol CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC 4.800 101173826;163188160;163195114;162900785;162900786 COCONUT:(CNP0168813);SUPERNATURAL:(SN0150136);PUBCHEM:(101173826 163188160 163195114 162900785 162900786);LOTUS:(Q105116191 Q105116193) 271581186 389.197 548 9.133 731128328261449503 731117781503592978 5710 +1 1 0.058 0.058 -271.148 0.827 0.498 94.828 C18H15N3O5 [M + K]+ C18H15KN3O5+ AYKQKPBFFIQBFJ InChI=1S/C18H15N3O5/c1-24-14-9-7-13(8-10-14)17(23)25-11-15(22)19-18-21-20-16(26-18)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,21,22) 4-Methoxybenzoic acid [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] ester COC1=CC=C(C=C1)C(=O)OCC(=O)NC2=NN=C(O2)C3=CC=CC=C3 2.500 7861876 CHEBI:(107949);PUBCHEM:(7861876);PUBMED:(null) 98 392.064 548 9.133 731128371064322192 731117781541341718 5711 +1 1 -Infinity -Infinity -522.441 1.000 0.262 33.003 C12H23N2O4S [M + H]+ C12H24N2O4S+ HORDDWHWHVRCRZ InChI=1S/C12H23N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h7,9,15H,3-6,8,13H2,1-2H3,(H,14,18)(H,16,17) CCCC(C)(CCO)SCC(C(=O)N[CH]C(=O)O)N -2.200 59475297 PUBCHEM:(59475297) 2 292.145 548 9.133 731128373979363494 731117781583284762 5712 +1 1 0.145 0.145 -185.137 0.965 0.790 29.839 C23H30O8 [M + Na]+ C23H30NaO8+ QHYPOKHWZKVCEW InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3 Myristicanol A CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)C=CCO)OC 2.800 163194549;154497063;14018328;162926503;162926504;131753104;72726274 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0196275);HMDB:(HMDB0041311);CHEBI:(176118);SUPERNATURAL:(SN0305908);FooDB:(FDB021230);PUBCHEM:(163194549 154497063 14018328 162926503 162926504 131753104 72726274);DSSTox:(DTXSID501107771);LOTUS:(Q105221215 Q105221214);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(QHYPOKHWZKVCEW-UHFFFAOYSA-N) 138297737274 457.184 548 9.134 731128336356456280 731117781621033502 5713 +1 1 0.067 0.063 -207.872 0.997 0.987 39.409 C13H19F3N2O2 [M + H]+ C13H20F3N2O2+ ZGGAXVMETNYARN InChI=1S/C13H19F3N2O2/c14-13(15,16)12(20)18-8-4-10(5-9-18)11(19)17-6-2-1-3-7-17/h10H,1-9H2 2,2,2-Trifluoro-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone C1CCN(CC1)C(=O)C2CCN(CC2)C(=O)C(F)(F)F 1.600 110344020 PUBCHEM:(110344020) 2 293.147 548 9.134 731128333814708032 731117781662976546 5714 +1 1 0.115 0.115 -247.583 1.000 1.000 31.902 C16H19NO4 [M + Na]+ C16H19NNaO4+ JFQIRPPMTWPZLI InChI=1S/C16H19NO4/c1-11-8-17(9-12(2)21-11)16(18)6-4-13-3-5-14-15(7-13)20-10-19-14/h3-7,11-12H,8-10H2,1-2H3 (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one CC1CN(CC(O1)C)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.283 7111679;5731099;742798;92915311;92915312;1344569;2904383 SUPERNATURAL:(SN0164172);PUBCHEM:(7111679 5731099 742798 92915311 92915312 1344569 2904383);PUBMED:(null) 1048642 312.121 548 9.135 731128338214532975 731117781746862634 5716 +1 1 0.350 0.547 -272.687 1.000 1.000 53.769 C16H19NO4 [M + H]+ C16H20NO4+ JJAUBODXTTWHQD InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3 2.400 11426270;72957035;71461441 COCONUT:(CNP0177996);SUPERNATURAL:(SN0166800);PUBCHEM:(11426270 72957035 71461441);LOTUS:(Q105129502 Q105129500);PUBMED:(null) 271581250 290.139 548 9.135 731128339036616570 731117781830748722 5718 +1 1 0.044 0.044 -401.308 1.000 0.982 44.337 C31H34N2O6 [M + Na]+ C31H34N2NaO6+ RUBKTXQILUKTNG InChI=1S/C31H34N2O6/c34-25-19-21-31(39,20-11-4-3-10-16-29(38)33-30-26(35)17-18-27(30)36)22-24(25)32-28(37)15-9-2-1-6-12-23-13-7-5-8-14-23/h1-4,6,9-12,15-16,19-23,35,39H,5,7-8,13-14,17-18H2,(H,32,37)(H,33,38) 4-Hydroxyprotoasukamycin C1CCC(CC1)C=CC=CC=CC(=O)NC2=CC(C=CC2=O)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O 4.200 118796885 METACYC:(CPD-18766);CHEBI:(90902);KEGG:(C21146);PUBCHEM:(118796885);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 33556834 553.232 548 9.136 731128385211709661 731117781868497462 5719 +1 1 0.062 0.062 -409.190 1.000 0.949 41.798 C31H34N2O6 [M + H]+ C31H35N2O6+ MEFDZUTUOWGCEJ InChI=1S/C31H34N2O6/c1-5-38-26-18-22(11-14-25(26)34)28-27(30(36)31(37)33(28)16-15-32(3)4)29(35)24-13-12-23(17-20(24)2)39-19-21-9-7-6-8-10-21/h6-14,17-18,28,34-35H,5,15-16,19H2,1-4H3 (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione CCOC1=C(C=CC(=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCN(C)C)O 4.800 28630353;28630357;4446127;6112493;5808887;3378808;98386588;98386589 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(28630353 28630357 4446127 6112493 5808887 3378808 98386588 98386589) 67108866 531.250 548 9.136 731128385698248947 731117781943994938 5720 +1 1 0.321 0.321 -149.318 1.000 0.999 189.849 C23H30O8 [M + H]+ C23H31O8+ XYZHIKQPDFXBSJ InChI=1S/C23H30O8/c1-26-18-8-13(7-17(25)22(18)29-4)6-15-12-31-21(16(15)11-24)14-9-19(27-2)23(30-5)20(10-14)28-3/h7-10,15-16,21,24-25H,6,11-12H2,1-5H3 5-{[4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl}-2,3-dimethoxyphenol COC1=CC(=CC(=C1OC)O)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC 2.700 14655035;14655036;162858780 COCONUT:(CNP0121704);SUPERNATURAL:(SN0443837);PUBCHEM:(14655035 14655036 162858780);LOTUS:(Q105344758) 271581186 435.202 548 9.137 731128463414508301 731117781985937982 5722 +1 2 0.059 0.059 -201.955 0.105 0.005 31.072 C17H13N3O4 [M + K]+ C17H13KN3O4+ CSNVHINRSBGWKF InChI=1S/C17H13N3O4/c18-15(22)10-6-2-4-8-12(10)20-17(24)13-14(21)9-5-1-3-7-11(9)19-16(13)23/h1-8H,(H2,18,22)(H,20,24)(H2,19,21,23) N-(2-carbamoylphenyl)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)NC3=CC=CC=C3C(=O)N)O 1.700 54676442 COCONUT:(CNP0362078);SUPERNATURAL:(SN0054407);PUBCHEM:(54676442) 3145730 362.054 548 9.137 731128397131921793 731117782061435462 5724 +1 1 0.286 0.286 -121.188 1.000 0.966 168.027 C20H22O5 [M + H]+ C20H23O5+ YSFQCTIEWTYEKD InChI=1S/C20H22O5/c1-13(9-15-5-7-17(21)19(11-15)23-3)25-14(2)10-16-6-8-18(22)20(12-16)24-4/h5-12,21-22H,1-4H3 4-(2-{[1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]oxy}prop-1-en-1-yl)-2-methoxyphenol CC(=CC1=CC(=C(C=C1)O)OC)OC(=CC2=CC(=C(C=C2)O)OC)C 4.300 162956058 COCONUT:(CNP0226974);SUPERNATURAL:(SN0458889);PUBCHEM:(162956058);LOTUS:(Q105359585 Q105359586) 271581186 343.154 548 9.138 731128399979854228 731117782136932938 5725 +1 2 0.131 0.131 -309.385 0.241 0.322 28.113 C21H38N2O14 [M + H]+ C21H39N2O14+ BFUBDEDKOUTQSH InChI=1S/C21H38N2O14/c1-3-4-21(2,9-36-19(34)22-11(5-24)15(30)17(32)13(28)7-26)10-37-20(35)23-12(6-25)16(31)18(33)14(29)8-27/h5-6,11-18,26-33H,3-4,7-10H2,1-2H3,(H,22,34)(H,23,35) 2-(Carboxyamino)-2-deoxy-D-glucose 2-methyl-2-propyltrimethylene ester CCCC(C)(COC(=O)NC(C=O)C(C(C(CO)O)O)O)COC(=O)NC(C=O)C(C(C(CO)O)O)O -4.200 53463988;213188 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(53463988 213188) 67108866 543.238 548 9.139 731128345948829641 731117782174681678 5727 +1 1 0.036 0.036 -413.933 0.996 0.951 38.189 C33H34O7 [M - H2O + Na]+ C33H32NaO6+ OURGGWDFRRNAPH InChI=1S/C33H34O7/c1-19-16-24-26(31(24,2)3)23-17-22(18-39-29(36)20-10-6-4-7-11-20)27(34)33(38)25(14-15-32(19,33)28(23)35)40-30(37)21-12-8-5-9-13-21/h4-15,17,19,23-27,34,38H,16,18H2,1-3H3 [4-(benzoyloxy)-5,6-dihydroxy-11,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl]methyl benzoate CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=CC4OC(=O)C5=CC=CC=C5)O)O)COC(=O)C6=CC=CC=C6 4.200 163100922;163100923 COCONUT:(CNP0421590);SUPERNATURAL:(SN0275713);PUBCHEM:(163100922 163100923) 3145730 547.210 548 9.139 731128424369732160 731117782212430418 5728 +1 1 0.041 0.041 -728.755 0.574 0.750 72.220 C32H37Cl2N3O4 [M + K]+ C32H37Cl2KN3O4+ TXTZVBYBCZQDSV InChI=1S/C32H37Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-15-30(38)35-22-31(39)37-36-21-27-25-14-12-11-13-23(25)16-19-29(27)41-32(40)26-18-17-24(33)20-28(26)34/h11-14,16-21H,2-10,15,22H2,1H3,(H,35,38)(H,37,39) [1-[[[2-(Dodecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate CCCCCCCCCCCC(=O)NCC(=O)NN=CC1=C(C=CC2=CC=CC=C21)OC(=O)C3=C(C=C(C=C3)Cl)Cl 9.600 9626017;5862521;3565748 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(9626017 5862521 3565748) 67108866 636.177 548 9.139 731128841665234608 731117782250179158 5729 +1 1 0.134 0.134 -155.914 1.000 0.999 42.571 C20H22O5 [M + Na]+ C20H22NaO5+ LYGZOGDWCOYSGJ InChI=1S/C20H22O5/c1-19(2,23)17(21)13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)18(22)20(3,4)24/h5-12,23-24H,1-4H3 1-Propanone, 1,1'-(oxydi-4,1-phenylene)bis(2-hydroxy-2-methyl- CC(C)(C(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C(C)(C)O)O 2.700 20262752 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(20262752);DSSTox:(DTXSID30893725) 137506062338 365.136 548 9.140 731128346548615123 731117782325676638 5731 +1 1 0.024 0.024 -476.743 0.999 1.000 47.135 C29H35N3O6 [M + H]+ C29H36N3O6+ QMYAURCWORVLRX InChI=1S/C29H35N3O6/c1-28(2,3)38-27(36)31-18-29(19-31,16-25(33)34)32-14-12-30(13-15-32)26(35)37-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,24H,12-19H2,1-3H3,(H,33,34) 2-{1-[(tert-butoxy)carbonyl]-3-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazin-1-yl}azetidin-3-yl}acetic acid CC(C)(C)OC(=O)N1CC(C1)(CC(=O)O)N2CCN(CC2)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35 0.800 86812201 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(86812201) 67108866 522.258 548 9.141 731128367851485306 731117782367619682 5732 +1 1 0.270 0.270 -349.476 0.998 0.998 56.972 C22H29NO5 [M + H]+ C22H30NO5+ UGBCLZKPTMPXNS InChI=1S/C22H29NO5/c1-6-28-19-10-8-17(13-21(19)27-5)14-22(24)23-15(2)11-16-7-9-18(25-3)20(12-16)26-4/h7-10,12-13,15H,6,11,14H2,1-5H3,(H,23,24) N-[2-(3,4-Dimethoxyphenyl)-1-methylethyl]-4-ethoxy-3-methoxyphenylacetamide CCOC1=C(C=C(C=C1)CC(=O)NC(C)CC2=CC(=C(C=C2)OC)OC)OC 3.800 101558 NORMAN:(NS00041121);PUBCHEM:(101558);DSSTox:(DTXSID80918795) 137439215618 388.212 549 9.143 731128844567693022 731117782489254510 5735 +1 1 0.038 0.033 -178.485 1.000 0.990 83.477 C12H20N2O3 [M + Na]+ C12H20N2NaO3+ NCODCYVTBFCISE InChI=1S/C12H20N2O3/c15-11(13-7-3-1-4-8-13)17-12(16)14-9-5-2-6-10-14/h1-10H2 Piperidine-1-carbonyl piperidine-1-carboxylate C1CCN(CC1)C(=O)OC(=O)N2CCCCC2 1.600 91154735 PUBCHEM:(91154735) 2 263.137 549 9.144 731128427788089932 731117782527003250 5736 +1 1 0.995 0.998 -13.080 1.000 1.000 90.126 C15H17NO3 [M + H]+ C15H18NO3+ BLPUOQGPBJPXRL InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2 Ilepcimide C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.826 21580212;641115;54930 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0127219);HMDB:(HMDB0248485);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(54930 641115);CHEBI:(177671);SUPERNATURAL:(SN0028911);MESH:(54930 641115);PUBCHEM:(21580212 641115 54930);DSSTox:(DTXSID60865096);LOTUS:(Q104938087 Q23823893 Q5997605);PUBMED:(null) 137798615150 260.128 549 9.144 731128368610654341 731117782573140598 5737 +1 4 0.078 0.078 -335.651 0.021 0.016 62.640 C18H14N2O4S [M + Na]+ C18H14N2NaO4S+ LNGHOWOFDNAHRS InChI=1S/C18H14N2O4S/c1-23-15-9-5-3-7-13(15)19-18(25)20-16(21)12-10-11-6-2-4-8-14(11)24-17(12)22/h2-10H,1H3,(H2,19,20,21,25) 1-(2-Oxo-2h-chromene-3-carbonyl)-3-(2-methoxyphenyl)thiourea COC1=CC=CC=C1NC(=S)NC(=O)C2=CC3=CC=CC=C3OC2=O 4.200 118855515 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(118855515) 16777218 377.056 549 9.144 731128363686541395 731117782610889338 5738 +1 1 0.318 0.318 -147.489 1.000 0.986 52.776 C15H15NO3 [M + H]+ C15H16NO3+ FQYVUMJDIVQUCW InChI=1S/C15H15NO3/c1-18-13-7-4-12(5-8-13)6-9-15(17)16-11-14-3-2-10-19-14/h2-10H,11H2,1H3,(H,16,17) N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enamide COC1=CC=C(C=C1)C=CC(=O)NCC2=CC=CO2 2.200 707181;2787200 SUPERNATURAL:(SN0093182);PUBCHEM:(707181 2787200) 1048578 258.113 549 9.145 731128350466095086 731117782648638078 5739 +1 1 0.039 0.039 -149.262 1.000 1.000 58.236 C13H11NO2 [M + H]+ C13H12NO2+ SSRJKFYKGRVMJB InChI=1S/C13H11NO2/c15-13-5-3-11(4-6-13)1-2-12-7-9-14(16)10-8-12/h1-10,16H 4-[(E)-2-(1-oxidopyridin-4-yl)vinyl]phenol C1=CC(=O)C=CC1=CC=C2C=CN(C=C2)O 1.600 143219979;3620590 SUPERNATURAL:(SN0278265);PUBCHEM:(143219979 3620590) 1048578 214.087 549 9.146 731128366144403547 731117782690581122 5740 +1 1 0.061 0.061 -242.270 1.000 0.885 13.689 C15H17NO3 [M + Na]+ C15H17NNaO3+ CZQKPPFDMMHBHV InChI=1S/C15H17NO3/c1-2-3-10-19-14(18)16-12-7-5-4-6-11(12)13(17)15(16)8-9-15/h4-7H,2-3,8-10H2,1H3 Spiro(cyclopropane-1,2'(2H)-indole)-1'(3'H)-carboxylic acid, 3'-oxo-, butyl ester CCCCOC(=O)N1C2=CC=CC=C2C(=O)C13CC3 2.900 3061598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3061598);DSSTox:(DTXSID50229704) 137506062338 282.111 549 9.146 731128367369140338 731117782728329862 5741 +1 1 0.127 0.127 -144.715 1.000 1.000 209.997 C12H14O3 [M + H]+ C12H15O3+ VXJZAUFOSKBXLD InChI=1S/C12H14O3/c1-3-15-11-7-6-10(5-4-8-13)9-12(11)14-2/h4-9H,3H2,1-2H3 CCOC1=C(C=C(C=C1)C=CC=O)OC 2.100 21549783;124632428;54415932 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(21549783 124632428 54415932) 67108866 207.102 549 9.148 731128352642938883 731117782770272906 5742 +1 1 0.128 0.128 -222.060 1.000 1.000 158.925 C17H23NO2 [M + H]+ C17H24NO2+ QZWLEUSMSXRRMW InChI=1S/C17H23NO2/c1-4-5-6-8-11-16(19)12-9-7-10-13-17(20)18-14-15(2)3/h1,8,10-11,13,15-16,19H,7,9,12,14H2,2-3H3,(H,18,20) Trideca-2E,8E-Diene-7-Hydroxy-10,12-Diynoic Acid Isobutylamide CC(C)CNC(=O)C=CCCCC(C=CC#CC#C)O 2.800 162788473 COCONUT:(CNP0000302);SUPERNATURAL:(SN0319707);PUBCHEM:(162788473);LOTUS:(Q105232421) 271581186 274.180 549 9.149 731128355662837774 731117782808021646 5743 +1 1 0.260 0.294 -73.349 1.000 1.000 148.550 C15H24O [M - H2O + H]+ C15H23+ DGKLUHYAEJEIKG InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h5-6,12-14,16H,7-9H2,1-4H3 CC1=CCC(CC2C1CC=C2C)C(C)(C)O 3.672 TeroMol:(TKC035338) 8388608 203.180 549 9.149 731128349354604521 731117782845770386 5744 +1 1 0.350 0.510 -113.052 1.000 0.916 55.649 C14H15NO [M + H]+ C14H16NO+ HLJGMKMZIKDPPT InChI=1S/C14H15NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-5,7-11H,2,6,12H2 3-phenyl-1-(1,2,3,4-tetrahydropyridin-1-yl)prop-2-en-1-one C1CC=CN(C1)C(=O)C=CC2=CC=CC=C2 2.600 163068355 COCONUT:(CNP0360145);SUPERNATURAL:(SN0128834);PUBCHEM:(163068355);LOTUS:(Q105030172) 271581186 214.123 549 9.153 731128350663227385 731117782887713430 5745 +1 1 0.580 0.580 -85.871 1.000 1.000 114.129 C21H22O7 [M + H]+ C21H23O7+ DZBHCHXEAGTVGF InChI=1S/C21H22O7/c1-24-18-8-13(9-19(25-2)20(18)22)6-15-14(10-26-21(15)23)5-12-3-4-16-17(7-12)28-11-27-16/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3 4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4 3.400 101353301;14213274;10045680;11176633;10894475 COCONUT:(CNP0151000);SUPERNATURAL:(SN0079373);PUBCHEM:(101353301 14213274 10045680 11176633 10894475);LOTUS:(Q104991702 Q104991700);PUBMED:(null) 271581250 387.145 549 9.157 731128391041792310 731117782925462170 5746 +1 1 0.349 0.349 -270.516 1.000 1.000 126.602 C18H25NO4 [M + H]+ C18H26NO4+ GEEPNTZOILYESY InChI=1S/C18H25NO4/c1-21-15-6-5-14(13-16(15)22-2)18(7-11-23-12-8-18)17(20)19-9-3-4-10-19/h5-6,13H,3-4,7-12H2,1-2H3 1-[4-(3,4-dimethoxyphenyl)oxane-4-carbonyl]pyrrolidine COC1=C(C=C(C=C1)C2(CCOCC2)C(=O)N3CCCC3)OC 1.900 802312 COCONUT:(CNP0394184);SUPERNATURAL:(SN0103332);PUBCHEM:(802312);PUBMED:(null) 3145794 320.186 550 9.163 731128854537553774 731117782975793822 5747 +1 1 0.021 0.036 -518.181 1.000 0.230 25.646 C33H40N2O9 [M + Na]+ C33H40N2NaO9+ QEVHRUUCFGRFIF InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 Apoplon COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.000 17750878;124541348;124576370;58985489;6603982;6604180;5326170;135243231;154497347;23616051;137705835;7568349;124080920;162945063;162945064;162945065;6419447;5701996;16757727;16758125;89901888;3001491;3084266;99722154;129010370;71751998;131708723;11039341;11498122;70023484;70324495;92852040;5052;5770;191498;12313223;12313224;12313228;122173193;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;49827059;18528817;143770515 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014351 HMDB0249385);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5770 5052);SUPERNATURAL:(SN0303503);HSDB:(50-55-5);MESH:(5052 5770);PUBCHEM:(17750878 124541348 124576370 58985489 6603982 6604180 5326170 135243231 154497347 23616051 137705835 7568349 124080920 162945063 162945064 162945065 6419447 5701996 16757727 16758125 89901888 3001491 3084266 99722154 129010370 71751998 131708723 11039341 11498122 70023484 70324495 92852040 5052 5770 191498 12313223 12313224 12313228 122173193 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 49827059 18528817 143770515);GNPS:(CCMSLIB00004680049);COCONUT:(CNP0215502);NORMAN:(NS00000355 NS00087114);METACYC:(CPD-21281);CHEBI:(28487 92652 91839 94619);KEGG:(C06539);DSSTox:(DTXSID30925499 DTXSID50858952 DTXSID7021237 DTXSID70937718 DTXSID80858364);LOTUS:(Q27164362 Q407841);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QEVHRUUCFGRFIF-UHFFFAOYSA-N) 137832438654 631.263 550 9.167 731128393772284236 731117783013542562 5748 +1 1 0.488 0.488 -178.657 1.000 1.000 297.296 C27H34O3 [M + H]+ C27H35O3+ ZHKFZFYUBBVZGB InChI=1S/C27H34O3/c1-20(11-7-8-12-21(2)15-10-18-28)13-9-14-22(3)16-17-24-23(4)26(30)25(29)19-27(24,5)6/h7-18,25,29H,19H2,1-6H3 15-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=O)C)C 6.800 102387790;101873878;162868566 COCONUT:(CNP0132487);TeroMol:(TKC164821);SUPERNATURAL:(SN0470446);PUBCHEM:(102387790 101873878 162868566) 11534338 407.259 550 9.167 731128385916352766 731117783068068518 5749 +1 1 0.048 0.048 -515.072 1.000 0.582 59.077 C33H40N2O9 [M + H]+ C33H41N2O9+ QEVHRUUCFGRFIF InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 Apoplon COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.000 17750878;124541348;124576370;58985489;6603982;6604180;5326170;135243231;154497347;23616051;137705835;7568349;124080920;162945063;162945064;162945065;6419447;5701996;16757727;16758125;89901888;3001491;3084266;99722154;129010370;71751998;131708723;11039341;11498122;70023484;70324495;92852040;5052;5770;191498;12313223;12313224;12313228;122173193;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;49827059;18528817;143770515 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014351 HMDB0249385);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5770 5052);SUPERNATURAL:(SN0303503);HSDB:(50-55-5);MESH:(5052 5770);PUBCHEM:(17750878 124541348 124576370 58985489 6603982 6604180 5326170 135243231 154497347 23616051 137705835 7568349 124080920 162945063 162945064 162945065 6419447 5701996 16757727 16758125 89901888 3001491 3084266 99722154 129010370 71751998 131708723 11039341 11498122 70023484 70324495 92852040 5052 5770 191498 12313223 12313224 12313228 122173193 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 49827059 18528817 143770515);GNPS:(CCMSLIB00004680049);COCONUT:(CNP0215502);NORMAN:(NS00000355 NS00087114);METACYC:(CPD-21281);CHEBI:(28487 92652 91839 94619);KEGG:(C06539);DSSTox:(DTXSID30925499 DTXSID50858952 DTXSID7021237 DTXSID70937718 DTXSID80858364);LOTUS:(Q27164362 Q407841);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QEVHRUUCFGRFIF-UHFFFAOYSA-N) 137832438654 609.281 550 9.170 731128388864948511 731117783105817258 5750 +1 1 0.078 0.078 -293.272 1.000 1.000 102.805 C18H23NO4 [M + H]+ C18H24NO4+ VRPYGAXNQLBNLG InChI=1S/C18H23NO4/c1-19-6-5-18(4-3-13(21-2)8-17(18)19)14-9-16-15(22-11-23-16)7-12(14)10-20/h3-4,7,9,13,17,20H,5-6,8,10-11H2,1-2H3 Sarniensinol CN1CCC2(C1CC(C=C2)OC)C3=CC4=C(C=C3CO)OCO4 1.800 132573532;132573534 MESH:(132573534);PUBCHEM:(132573532 132573534);PUBMED:(null) 70 318.171 551 9.177 731128359156693050 731117783143565998 5751 +1 1 0.054 0.054 -250.904 0.998 0.993 13.564 C19H25FN2O3 [M + Na]+ C19H25FN2NaO3+ SJZKQROSBPKLRW InChI=1S/C19H25FN2O3/c20-17-4-1-3-16(11-17)12-18(23)21-7-2-8-22(10-9-21)19(24)14-25-13-15-5-6-15/h1,3-4,11,15H,2,5-10,12-14H2 1-[4-[2-(Cyclopropylmethoxy)acetyl]-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone C1CN(CCN(C1)C(=O)COCC2CC2)C(=O)CC3=CC(=CC=C3)F 1.700 71924767 PUBCHEM:(71924767) 2 371.174 551 9.177 731128356900157477 731117783181314738 5752 +1 1 0.071 0.071 -671.934 0.990 0.986 42.453 C42H47NO10 [M + H]+ C42H48NO10+ SYXBNZAZZBNSGP InChI=1S/C42H47NO10/c1-3-50-41(48)40-30(19-45)35-25-10-11-33(47)28(15-25)27-14-24-12-13-43-32(24)16-23(27)9-8-22(18-44)21-51-38-29-17-34(42(2,49)26-6-4-5-7-26)52-37(29)31(20-46)39(53-40)36(35)38/h12,14,16,19,22,26,28,34,44,46,49H,3-11,13,15,17-18,20-21H2,1-2H3 CCOC(=O)C1=C(C2=C3CCC(=O)C(C3)C4=CC5=CCN=C5C=C4CCC(COC6=C2C(=C(C7=C6CC(O7)C(C)(C8CCCC8)O)CO)O1)CO)C=O 2.100 163166601;163166602 COCONUT:(CNP0468178);SUPERNATURAL:(SN0359040);PUBCHEM:(163166601 163166602) 3145730 726.327 551 9.177 731128409949714919 731117783219063478 5753 +1 1 0.200 0.200 -160.820 1.000 1.000 204.236 C18H26O3 [M + H]+ C18H27O3+ OSQWPUQNCKZCOA InChI=1S/C18H26O3/c1-5-6-7-8-13(2)9-10-15-14(3)16(19)11-12-18(15,4)17(20)21/h8-10H,5-7,11-12H2,1-4H3,(H,20,21) 1,3-dimethyl-2-(3-methylocta-1,3-dien-1-yl)-4-oxocyclohex-2-ene-1-carboxylic acid CCCCC=C(C)C=CC1=C(C(=O)CCC1(C)C(=O)O)C 4.200 162844211;6450220;3084080;90471808;71361456 COCONUT:(CNP0105026);TeroMol:(TKC161140 TKC027083);SUPERNATURAL:(SN0274244);MESH:(6450220);PUBCHEM:(162844211 6450220 3084080 90471808 71361456);DSSTox:(DTXSID801336842);LOTUS:(Q105199244);PUBMED 137718923334 291.196 551 9.179 731128416174062100 731117783294560958 5755 +1 1 0.091 0.091 -315.405 1.000 0.999 47.573 C22H27NO5 [M + H]+ C22H28NO5+ DRJAASQJXDFHGW InChI=1S/C22H27NO5/c1-23(13-12-17-7-10-19(26-3)21(15-17)28-5)22(24)11-8-16-6-9-18(25-2)20(14-16)27-4/h6-11,14-15H,12-13H2,1-5H3 Rubemamide CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)C=CC2=CC(=C(C=C2)OC)OC 3.600 14237547;69226318 COCONUT:(CNP0245091);SUPERNATURAL:(SN0073395);PUBCHEM:(14237547 69226318);LOTUS:(Q104987437 Q104987435);KNAPSACK:(DRJAASQJXDFHGW-UHFFFAOYSA-N) 271581202 386.197 551 9.179 731128423040137781 731117783336504002 5756 +1 1 0.074 0.074 -577.552 0.999 0.989 27.981 C21H30N2O7 [M + H]+ C21H31N2O7+ BAHIFQSMIVWGMK InChI=1S/C21H30N2O7/c1-11(2)7-14(23-19(28)9-16(26)17(27)10-22-12(3)24)18-8-13-5-4-6-15(25)20(13)21(29)30-18/h4-6,11,14,16-18,25-27H,7-10H2,1-3H3,(H,22,24)(H,23,28) CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)CC(C(CNC(=O)C)O)O 1.200 163107342;163107343 COCONUT:(CNP0427337);SUPERNATURAL:(SN0020145);PUBCHEM:(163107342 163107343) 3145730 423.214 551 9.180 731128366261844071 731117783374252742 5757 +1 1 0.938 0.938 -59.836 1.000 0.883 47.013 C22H24N2O2 [M + H]+ C22H25N2O2+ NXPDEWPVRYWKQX InChI=1S/C22H24N2O2/c25-21(15-13-19-9-3-1-4-10-19)23-17-7-8-18-24-22(26)16-14-20-11-5-2-6-12-20/h1-6,9-16H,7-8,17-18H2,(H,23,25)(H,24,26) Aglaiduline C1=CC=C(C=C1)C=CC(=O)NCCCCNC(=O)C=CC2=CC=CC=C2 3.700 1551202;1551203;1551204;267665 COCONUT:(CNP0288800);SUPERNATURAL:(SN0257956);PUBCHEM:(1551202 1551203 1551204 267665);LOTUS:(Q105187275 Q110201453);KNAPSACK:(NXPDEWPVRYWKQX-UHFFFAOYSA-N) 271581202 349.192 551 9.182 731128359559346245 731117783449750222 5759 +1 1 0.148 0.148 -159.280 0.999 0.996 60.073 C18H16O7 [M + H]+ C18H17O7+ CFPLLTGKDKZLIH InChI=1S/C18H16O7/c1-6-5-10(19)7(2)14-11(6)18(23)25-16-9(4)13(20)12(17(21)22)8(3)15(16)24-14/h5,19-20H,1-4H3,(H,21,22) Hypoprotocetraric Acid CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)C)O 3.800 627044 COCONUT:(CNP0304294);METACYC:(CPD-25218);CHEBI:(144163);SUPERNATURAL:(SN0044420);PUBCHEM:(627044);DSSTox:(DTXSID80347869);LOTUS:(Q77516565);GNPS:(CCMSLIB00000086206);PUBMED:(null) 137710540898 345.097 551 9.182 731128371823491226 731117783412001482 5758 +1 1 0.396 0.538 -80.377 1.000 1.000 267.596 C15H16O2 [M + H]+ C15H17O2+ GTSCJRHAZCEOEN InChI=1S/C15H16O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,12,14H,3-4,7H2,1-2H3 6,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,9bH-azuleno[4,5-b]furan-2-one CC1=C2C=CC(=C2C3C(CC1)C(=C)C(=O)O3)C 1.800 21668647;162928780;10911317;73819175 COCONUT:(CNP0198570);TeroMol:(TKC035423);SUPERNATURAL:(SN0115090);PUBCHEM:(21668647 162928780 10911317 73819175);LOTUS:(Q105019394) 279969794 229.123 551 9.184 731128378177861809 731117783525247702 5761 +1 2 0.124 0.124 -164.231 0.063 0.234 20.843 C21H22O7 [M + Na]+ C21H22NaO7+ DDGVRFAFSCAHHH InChI=1S/C21H22O7/c1-25-16-9-13(10-17(26-2)20(16)23)5-7-15(22)8-6-14-11-18(27-3)21(24)19(12-14)28-4/h5-12,23-24H,1-4H3 1,5-Bis(3,5-dimethoxy-4-hydroxyphenyl)-1,4-pentadien-3-one COC1=CC(=CC(=C1O)OC)C=CC(=O)C=CC2=CC(=C(C(=C2)OC)O)OC 3.300 67519359;10691533 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(67519359 10691533);PUBMED:(null) 16777282 409.127 551 9.184 731128382523160776 731117783567190746 5762 +1 1 0.093 0.093 -217.026 1.000 0.500 159.675 C22H24O5 [M + H]+ C22H25O5+ KCINTAABQWLKML InChI=1S/C22H24O5/c1-22(2)10-9-16-17(27-22)7-5-13-11-14(12-26-20(13)16)15-6-8-18(24-3)19(23)21(15)25-4/h5-10,14,23H,11-12H2,1-4H3 Glyasperin H CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)OC)O)OC)C 4.200 21599438;163022861;44592902 COCONUT:(CNP0299749);SUPERNATURAL:(SN0181757);PUBCHEM:(21599438 163022861 44592902);LOTUS:(Q105138758);PUBMED:(null);KNAPSACK:(KCINTAABQWLKML-UHFFFAOYSA-N) 271581266 369.170 551 9.184 731128405168208320 731117783604939486 5763 +1 1 0.051 0.051 -225.005 1.000 1.000 162.593 C8H13FN2O2 [M + Na]+ C8H13FN2NaO2+ RTHHLPGAQIXUMH InChI=1S/C8H13FN2O2/c1-8(2,9)7(13)11-10-6(12)5-3-4-5/h5H,3-4H2,1-2H3,(H,10,12)(H,11,13) N'-(2-fluoro-2-methylpropanoyl)cyclopropanecarbohydrazide CC(C)(C(=O)NNC(=O)C1CC1)F 0.500 130635372 PUBCHEM:(130635372) 2 211.086 551 9.186 731128385429813480 731117783680436966 5765 +1 1 0.002 0.002 -174.797 1.000 1.000 114.732 C12H15O3 [M + H]+ C12H16O3+ MYWPPWSBEZRAQI InChI=1S/C12H15O3/c1-6-9-7(2)8(3)11(14-4)12(15-5)10(9)13/h1,6,8H,2-5H3 CC1C(=C(C(=O)C(=C1OC)OC)C=[CH])C 2.000 59805269 PUBCHEM:(59805269) 2 208.110 551 9.186 731128395923962217 731117783642688226 5764 +1 1 0.154 0.154 -126.905 1.000 1.000 39.316 C13H14O4 [M + H]+ C13H15O4+ JAFORXKRQBIDEE InChI=1S/C13H14O4/c1-10(14)16-9-3-4-12-5-7-13(8-6-12)17-11(2)15/h3-8H,9H2,1-2H3 Trans-P-Coumaryl Diacetate CC(=O)OCC=CC1=CC=C(C=C1)OC(=O)C 2.000 102095321;85416330;11149005 COCONUT:(CNP0298263);CHEBI:(86565);SUPERNATURAL:(SN0160011);PUBCHEM:(102095321 85416330 11149005);LOTUS:(Q105123737 Q27159250);PUBMED:(null);KNAPSACK:(JAFORXKRQBIDEE-UHFFFAOYSA-N) 271581298 235.097 551 9.186 731128397056424307 731117783718185706 5766 +1 1 0.028 0.028 -172.778 1.000 1.000 43.384 C15H18O3 [M + H]+ C15H19O3+ RBVBEULSUHQTPE InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3 2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C=O 2.100 101725255;101725257;10444599;11357032;72815083 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0395213);HMDB:(HMDB0038547);TeroMol:(TKC037923);SUPERNATURAL:(SN0321146);MESH:(11357032);FooDB:(FDB017933);PUBCHEM:(101725255 101725257 10444599 11357032 72815083);LOTUS:(Q105233365);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 867172430 247.133 551 9.186 731128405164014006 731117783755934446 5767 +1 1 0.261 0.308 -116.116 1.000 1.000 227.729 C14H16O4 [M + H]+ C14H17O4+ LJJCHKIUOGODJO InChI=1S/C14H16O4/c1-8(15)10-7-9-5-6-14(2,3)18-12(9)13(17-4)11(10)16/h5-7,16H,1-4H3 1-(7-hydroxy-8-methoxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one CC(=O)C1=C(C(=C2C(=C1)C=CC(O2)(C)C)OC)O 2.700 12314885 COCONUT:(CNP0355597);SUPERNATURAL:(SN0207081);PUBCHEM:(12314885);LOTUS:(Q105152614) 271581186 249.112 551 9.186 731128410247510514 731117783793683186 5768 +1 1 0.590 0.590 -114.954 1.000 1.000 244.563 C22H24O6 [M + H]+ C22H25O6+ NURXSAWWSQDCDU InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3 12-methyl-8-(prop-2-en-1-yl)-11-(3,4,5-trimethoxyphenyl)-3,5,10-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-triene CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 4.600 162819450;122177529 COCONUT:(CNP0078794);SUPERNATURAL:(SN0255754);PUBCHEM:(162819450 122177529);LOTUS:(Q110178624);PUBMED:(null) 271581250 385.165 551 9.186 731128478614666168 731117783835626230 5769 +1 1 0.012 0.014 -482.448 1.000 1.000 134.694 C33H45NO6 [M + H]+ C33H46NO6+ VKLPRNPIIVTDSV InChI=1S/C33H45NO6/c1-19-28-25-11-6-12-27-33(37,22-10-5-9-21(17-22)20-7-3-4-8-20)16-15-23(34(25)27)13-14-26(28)39-29(19)31-30(38-2)24(18-35)32(36)40-31/h5,10,14,19-23,25,27-28,35,37H,3-4,6-9,11-13,15-18H2,1-2H3 5-[12-(5-cyclopentylcyclohex-2-en-1-yl)-12-hydroxy-3-methyl-5-oxa-17-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxy-2,5-dihydrofuran-2-one CC1C2C3CCCC4N3C(CCC4(C5CC(CC=C5)C6CCCC6)O)CC=C2OC1=C7C(=C(C(=O)O7)CO)OC 5.300 162845355;162845356 COCONUT:(CNP0106416);SUPERNATURAL:(SN0392729);PUBCHEM:(162845355 162845356) 3145730 552.333 551 9.186 731128435656604259 731117783953066750 5771 +1 1 0.021 0.021 -197.382 1.000 0.962 34.563 C22H28O7 [M + Na]+ C22H28NaO7+ GHYQAZLCOXMXSD InChI=1S/C22H28O7/c1-12-8-17(24)9-13(2)11-19-20(15(4)22(26)29-19)18(10-12)28-21(25)14(3)6-7-27-16(5)23/h6,8,11,17-20,24H,4,7,9-10H2,1-3,5H3 Eupachinilide I CC1=CC2C(C(CC(=CC(C1)O)C)OC(=O)C(=CCOC(=O)C)C)C(=C)C(=O)O2 1.800 21578016;162846624;162846625;162846626;10250640;73803361 COCONUT:(CNP0107923);TeroMol:(TKC161480 TKC029866 TKC161482 TKC161481 TKC161483 TKC102300);SUPERNATURAL:(SN0106242);PUBCHEM:(21578016 162846624 162846625 162846626 10250640 73803361);LOTUS:(Q105008811 Q105008812 Q105008813 Q105008810);PUBMED:(null);KNAPSACK:(GHYQAZLCOXMXSD-UHFFFAOYSA-N) 279969874 427.174 551 9.186 731128480078478275 731117783990815490 5773 +1 1 0.925 0.925 -169.294 1.000 1.000 70.303 C17H21NO5 [M + H]+ C17H22NO5+ GFAFRFYCGGHOIB InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2 5-(2H-1,3-benzodioxol-5-yl)-2,3-dihydroxy-1-(piperidin-1-yl)pent-4-en-1-one C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O 1.300 124875154;124875155;124875157;124875158;156602865;128964454 COCONUT:(CNP0404073);SUPERNATURAL:(SN0103953);PUBCHEM:(124875154 124875155 124875157 124875158 156602865 128964454) 3145730 320.150 551 9.187 731128386277062920 731117784032758534 5774 +1 1 0.461 0.461 -214.613 1.000 1.000 153.889 C20H25NO4 [M + H]+ C20H26NO4+ VOJUNHZKVRGCRM InChI=1S/C20H25NO4/c22-20(21-14-17-8-6-12-23-17)9-5-3-1-2-4-7-16-10-11-18-19(13-16)25-15-24-18/h1,3,5,9-11,13,17H,2,4,6-8,12,14-15H2,(H,21,22) (2E,4E)-8-(1,3-benzodioxol-5-yl)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide C1CC(OC1)CNC(=O)C=CC=CCCCC2=CC3=C(C=C2)OCO3 3.600 89484373;123396168 PUBCHEM:(89484373 123396168) 2 344.186 551 9.187 731128438806526596 731117784070507274 5775 +1 1 0.261 0.261 -384.571 1.000 0.999 49.077 C25H29NO6 [M + H]+ C25H30NO6+ XJETUKXZMGLIOC InChI=1S/C25H29NO6/c1-15(2)32-20-11-8-18(14-16(20)3)23(28)21-22(17-6-9-19(27)10-7-17)26(12-5-13-31-4)25(30)24(21)29/h6-11,14-15,22,27-28H,5,12-13H2,1-4H3 (5S)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCOC)C3=CC=C(C=C3)O)O)OC(C)C 3.900 16429014;5768420;3148763;25768310;25768311 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429014 5768420 3148763 25768310 25768311) 67108866 440.207 551 9.188 731128389976439082 731117784108256014 5776 +1 1 0.136 0.136 -170.958 1.000 0.994 17.436 C20H20O5 [M + Na]+ C20H20NaO5+ SZNSHIQLQZDXHP InChI=1S/C20H20O5/c1-10(2)3-4-11-7-13-14-9-24-20-12(5-6-15(21)18(20)23)19(14)25-17(13)8-16(11)22/h3,5-8,14,19,21-23H,4,9H2,1-2H3 13-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11,13,15-hexaene-5,6,14-triol CC(=CCC1=CC2=C(C=C1O)OC3C2COC4=C3C=CC(=C4O)O)C 3.900 74096954;23958191 COCONUT:(CNP0246188);SUPERNATURAL:(SN0359519);PUBCHEM:(74096954 23958191);LOTUS:(Q114780282);PUBMED:(null) 271581250 363.121 551 9.188 731128437569206894 731117784150199058 5777 +1 1 0.027 0.027 -504.222 0.992 0.964 50.854 C27H33NO8 [M + H]+ C27H34NO8+ XUFHONRNCGYDSD InChI=1S/C27H33NO8/c1-8-36-27(31)28-11-9-10-20(18-12-16(2)23(32-4)21(14-18)25(29)34-6)19-13-17(3)24(33-5)22(15-19)26(30)35-7/h10,12-15H,8-9,11H2,1-7H3,(H,28,31) Methyl 3-methyl-5-{1-[3-methyl-4-methoxy-5-(methoxycarbonyl)phenyl]-4-(ethoxycarbonylamino)but-1-enyl}-2-methoxybenzoate CCOC(=O)NCCC=C(C1=CC(=C(C(=C1)C)OC)C(=O)OC)C2=CC(=C(C(=C2)C)OC)C(=O)OC 5.200 503145 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(503145);PUBMED:(null) 16777282 500.228 551 9.188 731128401858902430 731117784192142102 5778 +1 1 0.639 0.727 -85.082 1.000 1.000 264.639 C11H12O4 [M + H]+ C11H13O4+ CDICDSOGTRCHMG InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 Sinapaldehyde COC1=CC(=CC(=C1O)OC)C=CC=O 1.400 16109953;5280802;5352903;153710440;10987510;119216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258301);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280802);SUPERNATURAL:(SN0042630 SN0042631);MESH:(5280802);FooDB:(FDB001515);PUBCHEM:(16109953 5280802 5352903 153710440 10987510 119216);COCONUT:(CNP0165715);METACYC:(SINAPALDEHYDE);PLANTCYC:(SINAPALDEHYDE);CHEBI:(27949);KEGG:(C05610);DSSTox:(DTXSID10863340 DTXSID201016569 DTXSID901233504);LOTUS:(Q63392287 Q2288772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CDICDSOGTRCHMG-UHFFFAOYSA-N) 138503391614 209.081 551 9.188 731128399841442185 731117784234085146 5779 +1 1 0.213 0.460 -117.988 1.000 0.980 72.319 C23H28O7 [M + Na]+ C23H28NaO7+ YBZZAVZIVCBPDJ InChI=1S/C23H28O7/c1-12-7-13-8-15(25-3)19(26-4)21(27-5)17(13)18-14(10-23(12,2)24)9-16-20(22(18)28-6)30-11-29-16/h8-9,12,24H,7,10-11H2,1-6H3 3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-10-ol CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3CC1(C)O)OCO4)OC)OC)OC)OC 3.900 59203477;72530274 COCONUT:(CNP0329434);SUPERNATURAL:(SN0446219);PUBCHEM:(59203477 72530274);LOTUS:(Q105346138) 271581186 439.174 551 9.188 731128481340963799 731117784276028190 5780 +1 1 0.136 0.136 -313.307 1.000 1.000 47.090 C17H21NO5 [M + Na]+ C17H21NNaO5+ QQVYIGKECIIXSB InChI=1S/C17H21NO5/c1-12-11-18(8-9-22-12)17(20)7-5-14-4-6-15(23-13(2)19)16(10-14)21-3/h4-7,10,12H,8-9,11H2,1-3H3 [2-Methoxy-4-[3-(2-methylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl] acetate CC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC 1.600 6445049;209432 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445049 209432) 67108866 342.132 551 9.188 731128442308770458 731117784351525670 5782 +1 1 0.227 0.453 -90.486 1.000 1.000 225.985 C11H14O4 [M + H]+ C11H15O4+ DUTVTRPNMVUOIS InChI=1S/C11H14O4/c1-6-9(14-3)5-8(13)10(7(2)12)11(6)15-4/h5,13H,1-4H3 1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethan-1-one CC1=C(C=C(C(=C1OC)C(=O)C)O)OC 2.100 11287272 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0106120);HMDB:(HMDB0041406);CHEBI:(174056);SUPERNATURAL:(SN0076038);FooDB:(FDB021347);PUBCHEM:(11287272);DSSTox:(DTXSID701317702);PUBCHEMANNOTATIONDRUG:(null) 138029301802 211.097 551 9.189 731128409094076892 731117784431217454 5784 +1 1 0.055 0.055 -107.579 1.000 1.000 121.695 C13H12O3 [M + H]+ C13H13O3+ VMUDIOWDGBTFNS InChI=1S/C13H12O3/c14-9-3-4-11-16-13-8-2-1-6-12(13)7-5-10-15/h1-10H,11H2 2-(4-Oxo-2-butenyloxy)cinnamaldehyde C1=CC=C(C(=C1)C=CC=O)OCC=CC=O 1.500 102104985 PUBCHEM:(102104985) 2 217.086 551 9.189 731128419730831903 731117784468966194 5785 +1 1 0.513 0.513 -72.241 1.000 1.000 241.356 C23H28O7 [M + H]+ C23H29O7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 417.192 551 9.189 731128431655238232 731117784670292798 5790 +1 1 0.249 0.249 -269.666 1.000 1.000 88.809 C15H21NO6 [M + H]+ C15H22NO6+ DVQDNEXWFJBUAV InChI=1S/C15H21NO6/c1-15(2,3)22-14(20)16-10(13(18)19)7-9-5-6-11(17)12(8-9)21-4/h5-6,8,10,17H,7H2,1-4H3,(H,16,20)(H,18,19) 2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1)O)OC)C(=O)O 2.100 17963862;141601271;152762043;46737392;46737393 COCONUT:(CNP0192460);PUBCHEM:(17963862 141601271 152762043 46737392 46737393);DSSTox:(DTXSID30673988) 137441050626 312.145 551 9.191 731128445081205413 731117784749984582 5792 +1 1 0.033 0.033 -369.435 0.993 0.724 7.840 C17H21NO5 [M + K]+ C17H21KNO5+ HXLHMIZTOIUOCA InChI=1S/C17H21NO5/c1-11(19)18-14(17(20)21)10-12-6-5-9-15(16(12)22-2)23-13-7-3-4-8-13/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21) 2-Acetamido-3-(3-cyclopentyloxy-2-methoxyphenyl)prop-2-enoic acid CC(=O)NC(=CC1=C(C(=CC=C1)OC2CCCC2)OC)C(=O)O 2.500 20849456;7328148;5704499;2747193 NORMAN:(NS00017088);PUBCHEM:(20849456 7328148 5704499 2747193);PUBMED:(null) 262210 358.105 551 9.191 731128440383584911 731117784783539018 5793 +1 1 0.076 0.122 -255.676 1.000 1.000 42.964 C17H25NO6 [M + H]+ C17H26NO6+ ZFCRMARQYOXJRV InChI=1S/C17H25NO6/c1-18(2,3)13-14(12-16(21)22)24-17(23)11-9-7-5-4-6-8-10-15(19)20/h4-9,14H,10-13H2,1-3H3,(H-,19,20,21,22)/p+1 Deca-3,5,7-trienedioylcarnitine C[N+](C)(C)CC(CC(=O)O)OC(=O)CC=CC=CC=CCC(=O)O 1.100 156961595;156961596 HMDB:(HMDB0241129);PUBCHEM:(156961595 156961596) 10 340.176 551 9.192 731128445605493425 731117784825482062 5794 +1 3 0.080 0.080 -556.377 0.011 0.203 44.233 C38H33N5O10 [M + H]+ C38H34N5O10+ OQMAUQYEZJPVPJ InChI=1S/C38H33N5O10/c39-37-41-34-25(35(50)42-37)40-16-43(34)23-10-4-3-7-18(23)17-11-14-51-38(12-5-6-13-38)33-30(48)29(47)31(49)36(53-33)52-32-21(17)15-22-24(28(32)46)27(45)20-9-2-1-8-19(20)26(22)44/h1-4,7-11,14-15,17,29-31,33,36,46-49H,5-6,12-13,16H2,(H2,39,42,50) C1CCC2(C1)C3C(C(C(C(O3)OC4=C(C5=C(C=C4C(C=CO2)C6=CC=CC=C6N7CN=C8C7=NC(=NC8=O)N)C(=O)C9=CC=CC=C9C5=O)O)O)O)O 2.400 163154660;163154661;163154662;163154663 COCONUT:(CNP0460654);PUBCHEM:(163154660 163154661 163154662 163154663) 2097154 720.229 551 9.192 731128476874029998 731117784863230802 5795 +1 1 0.190 0.190 -125.675 1.000 1.000 118.667 C12H10O5 [M + H]+ C12H11O5+ YINZUJVHTBWVFM InChI=1S/C12H10O5/c1-6-3-7-4-8(14-2)10-11(16-5-15-10)9(7)12(13)17-6/h3-4H,5H2,1-2H3 4-methoxy-7-methyl-2H,9H-[1,3]dioxolo[4,5-h]isochromen-9-one CC1=CC2=CC(=C3C(=C2C(=O)O1)OCO3)OC 2.100 10331575 COCONUT:(CNP0191069);SUPERNATURAL:(SN0451401);PUBCHEM:(10331575);DSSTox:(DTXSID601187453);LOTUS:(Q105348931) 137710534658 235.060 552 9.192 731128468971961151 731117784900979542 5796 +1 1 0.042 0.042 -366.772 0.624 0.517 52.392 C18H23Cl2N3O6 [M + K]+ C18H23Cl2KN3O6+ FQRIZIBJPZHAIS InChI=1S/C18H23Cl2N3O6/c19-17(20)18(26)21-14(11-29-15(24)10-22-8-2-1-3-9-22)16(25)12-4-6-13(7-5-12)23(27)28/h4-7,14,16-17,25H,1-3,8-11H2,(H,21,26) 1-Piperidineacetic acid, ester with chloramphenicol C1CCN(CC1)CC(=O)OCC(C(C2=CC=C(C=C2)[N+](=O)[O-])O)NC(=O)C(Cl)Cl 2.658 165346880;84013 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(165346880 84013);DSSTox:(DTXSID10905239 DTXSID601226110) 137506062338 486.061 552 9.192 731128705258078833 731117784938728282 5797 +1 1 0.014 0.014 -287.129 1.000 1.000 234.480 C22H31NO2 [M + H]+ C22H32NO2+ IAWYRTFTWHDMDC InChI=1S/C22H31NO2/c1-19(2)18-23-22(24)13-11-9-7-5-4-6-8-10-12-20-14-16-21(25-3)17-15-20/h7,9-17,19H,4-6,8,18H2,1-3H3,(H,23,24) 11-(4-methoxyphenyl)-N-(2-methylpropyl)undeca-2,4,10-trienamide CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC=C(C=C1)OC 5.900 17754953;73408878 COCONUT:(CNP0257645);SUPERNATURAL:(SN0140743);PUBCHEM:(17754953 73408878);LOTUS:(Q105036325 Q105036326) 271581186 342.243 552 9.192 731128481672313826 731117785014225762 5799 +1 1 0.036 0.036 -232.558 0.965 0.949 93.052 C15H17N7O3 [M + H]+ C15H18N7O3+ IVDRGTJSKUSWEE InChI=1S/C15H17N7O3/c1-8-5-9(2)18-14(17-8)19-10(23)6-22-7-16-12-11(22)13(24)21(4)15(25)20(12)3/h5,7H,6H2,1-4H3,(H,17,18,19,23) 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide CC1=CC(=NC(=N1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C)C 0.786 787318 COCONUT:(CNP0370968);SUPERNATURAL:(SN0156109);PUBCHEM:(787318);PUBMED 3145794 344.147 552 9.192 731128496708893740 731117785056168806 5800 +1 1 0.201 0.201 -477.619 0.635 0.097 23.016 C33H42N2O10 [M + Na]+ C33H42N2NaO10+ JMZFVLXZEWLVKA InChI=1S/C33H42N2O10/c1-17-14-21-28(37)26(25(22-12-9-13-44-22)29(38)31(21)43-7)35-32(39)18(2)10-8-11-23(41-5)30(45-33(34)40)20(4)16-19(3)27(36)24(15-17)42-6/h8-13,16-17,19,23-24,27,30,36H,14-15H2,1-7H3,(H2,34,40)(H,35,39) [(4E,6Z,8S,9R,10E,12R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)C3=CC=CO3)C)OC)OC(=O)N)C)C)O)OC 2.700 137348421;89582818;70701279 PUBCHEMANNOTATIONBIO;PUBCHEM:(137348421 89582818 70701279);PUBMED 16777282 649.274 552 9.192 731128499787512889 731117785093917546 5801 +1 1 0.156 0.156 -290.234 0.749 0.098 54.117 C17H19NO5 [M + Na]+ C17H19NNaO5+ VABYUUZNAVQNPG InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 Piplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O 2.100 637858;643764;442653 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030341);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637858);SUPERNATURAL:(SN0384788);MESH:(637858);PUBCHEM:(637858 643764 442653);GNPS:(CCMSLIB00000085410);COCONUT:(CNP0375642);CHEBI:(8241 92424);KEGG:(C10166);DSSTox:(DTXSID801029762);LOTUS:(Q7197361 Q27164161 Q105282615);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VABYUUZNAVQNPG-UHFFFAOYSA-N) 137832173950 340.116 552 9.193 731128438366124666 731117785169415026 5803 +1 1 0.051 0.080 -144.951 1.000 0.996 48.619 C17H14O5 [M + H]+ C17H15O5+ SSRCYGATNWFTBJ InChI=1S/C17H14O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-9,18H,1-2H3 2'-Methoxyformonetin COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)OC 2.800 101621881;5781145 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0151289);CHEBI:(182092);SUPERNATURAL:(SN0354255);PUBCHEM:(101621881 5781145);DSSTox:(DTXSID401174995);LOTUS:(Q104401192);PUBMED:(null);KNAPSACK:(SSRCYGATNWFTBJ-UHFFFAOYSA-N) 137727311986 299.092 552 9.195 731128445664213692 731117785362353030 5808 +1 1 0.018 0.018 -444.915 1.000 1.000 86.497 C24H35NO7 [M + H]+ C24H36NO7+ BFMKQHHAHFUOFC InChI=1S/C24H35NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h6-7,12-16,18-20,26,28-29H,5,8-11H2,1-4H3 11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-one CCN1CC2(C=CC(C34C2C(C(C31)(C5(CC(C6CC4C5C6=O)OC)O)O)OC)O)COC -1.400 14168284;162958037;20056339 COCONUT:(CNP0228979);TeroMol:(TKC179400);SUPERNATURAL:(SN0024098);PUBCHEM:(14168284 162958037 20056339);LOTUS:(Q104934518) 279969794 450.249 552 9.196 731128462370126593 731117785404296074 5809 +1 1 0.018 0.018 -767.161 0.995 0.998 53.807 C23H28N6O7 [M + K]+ C23H28KN6O7+ IYTHSRCUNXRYMB InChI=1S/C23H28N6O7/c1-13(27-22(33)18(24)11-15-4-8-17(30)9-5-15)21(32)26-12-20(31)28-23(34)19(25)10-14-2-6-16(7-3-14)29(35)36/h2-9,13,18-19,30H,10-12,24-25H2,1H3,(H,26,32)(H,27,33)(H,28,31,34) Tyrosyl-alanyl-glycyl-nitrophenylalanylamide CC(C(=O)NCC(=O)NC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])N)NC(=O)C(CC2=CC=C(C=C2)O)N 0.000 5487594 MESH:(5487594);PUBCHEM:(5487594);DSSTox:(DTXSID001002172);PUBMED:(null) 137438953542 539.164 552 9.196 731128505806339192 731117785446239118 5810 +1 1 0.921 0.921 -18.655 1.000 1.000 212.988 C22H28O7 [M + H]+ C22H29O7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 405.192 552 9.196 731128471236885355 731117785488182162 5811 +1 2 0.039 0.039 -480.223 0.445 0.451 89.276 C20H21NO7S [M + K]+ C20H21KNO7S+ YMVYEFVBAYOYFR InChI=1S/C20H21NO7S/c22-11-18-20-16(9-13(27-18)10-19(23)24)15-8-12(6-7-17(15)28-20)21-29(25,26)14-4-2-1-3-5-14/h1-8,13,16,18,20-22H,9-11H2,(H,23,24) 2-[(1R,3R,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid C1C(OC(C2C1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4)CO)CC(=O)O 1.200 60191749;60192001;60192024;60192281;54647860;54647861;54647862;54647863 CHEBI:(110241 110347 110244 110330);PUBCHEM:(60191749 60192001 60192024 60192281 54647860 54647861 54647862 54647863) 34 458.066 552 9.197 731128620491194055 731117785567873946 5813 +1 1 0.019 0.019 -413.655 0.992 0.996 43.747 C30H27N3O6 [M + H]+ C30H28N3O6+ JIUUKYYDMFLPQZ InChI=1S/C30H27N3O6/c1-37-28(34)17-5-4-16(25(31)11-17)10-22(23-14-32-26-12-18(29(35)38-2)6-8-20(23)26)24-15-33-27-13-19(30(36)39-3)7-9-21(24)27/h4-9,11-15,22,32-33H,10,31H2,1-3H3 methyl 3-{2-[2-amino-4-(methoxycarbonyl)phenyl]-1-[6-(methoxycarbonyl)-1H-indol-3-yl]ethyl}-1H-indole-6-carboxylate COC(=O)C1=CC(=C(C=C1)CC(C2=CNC3=C2C=CC(=C3)C(=O)OC)C4=CNC5=C4C=CC(=C5)C(=O)OC)N 4.700 17571992 COCONUT:(CNP0116236);SUPERNATURAL:(SN0166643);PUBCHEM:(17571992) 3145730 526.198 552 9.198 731128652518899736 731117785651760034 5815 +1 1 0.061 0.061 -382.083 1.000 0.994 47.864 C30H27N3O5 [M + H]+ C30H28N3O5+ JJEBPVPWQLCYMF InChI=1S/C30H27N3O5/c1-37-25-10-6-3-7-20(25)16-32-17-26(34)33-24(29(32)35)15-22-21-8-4-5-9-23(21)31-27(22)28(33)18-11-13-19(14-12-18)30(36)38-2/h3-14,24,28,31H,15-17H2,1-2H3 methyl 4-{6-[(2-methoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),11,13,15-tetraen-2-yl}benzoate COC1=CC=CC=C1CN2CC(=O)N3C(C2=O)CC4=C(C3C5=CC=C(C=C5)C(=O)OC)NC6=CC=CC=C46 3.800 16398545;135639318;1748655;1748656;3535086 COCONUT:(CNP0374192);SUPERNATURAL:(SN0166899);PUBCHEM:(16398545 135639318 1748655 1748656 3535086) 3145730 510.203 552 9.198 731137271687859143 731117785605622686 5814 +1 1 0.543 0.543 -164.435 1.000 1.000 153.525 C21H22O5 [M + H]+ C21H23O5+ QPBYXPLUADJZPQ InChI=1S/C21H22O5/c1-12-13(2)21(15-4-6-17-20(9-15)25-11-23-17)26-18(12)7-14-3-5-16-19(8-14)24-10-22-16/h3-6,8-9,12-13,18,21H,7,10-11H2,1-2H3 5-{5-[(2H-1,3-benzodioxol-5-yl)methyl]-3,4-dimethyloxolan-2-yl}-2H-1,3-benzodioxole CC1C(C(OC1CC2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.600 163065241;163065242 COCONUT:(CNP0356343);SUPERNATURAL:(SN0311404);PUBCHEM:(163065241 163065242) 3145730 355.154 552 9.198 731128460059065078 731117785731451818 5817 +1 1 -Infinity -Infinity -519.157 1.000 0.021 146.718 C20H21O6 [M + H]+ C20H22O6+ NDRLMNYWFMSQPJ InChI=1S/C20H21O6/c1-21-14-6-4-13(5-7-14)18-12-20(24-8-9-25-20)19-16(23-3)10-15(22-2)11-17(19)26-18/h4-7,10,18H,8-9,12H2,1-3H3 COC1=CC=C(C=C1)C2CC3(C4=C(C=C([C]=C4O2)OC)OC)OCCO3 2.700 101672181 PUBCHEM:(101672181) 2 358.141 552 9.198 731128519106477244 731117785769200558 5818 +1 1 0.033 0.069 -151.264 0.261 0.135 4.629 C22H16N2O6 [M + K]+ C22H16KN2O6+ NCFBSNJESIUISJ InChI=1S/C22H16N2O6/c25-19(15-8-1-3-10-17(15)21(27)28)23-13-6-5-7-14(12-13)24-20(26)16-9-2-4-11-18(16)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30) 2-({3-[(2-Carboxybenzoyl)amino]anilino}carbonyl)benzoic acid C1=CC=C(C(=C1)C(=O)NC2=CC(=CC=C2)NC(=O)C3=CC=CC=C3C(=O)O)C(=O)O 2.600 45051188 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(45051188) 67108866 443.064 552 9.199 731128469437528907 731117785811143602 5819 +1 1 0.178 0.178 -261.449 1.000 1.000 62.558 C16H21NO5 [M + H]+ C16H22NO5+ FACQYSYWUYJQCQ InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3 1-Morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2 1.300 6438283;97557296;121527 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6438283 97557296 121527);PUBMED:(null) 67108930 308.150 552 9.201 731128470326721376 731117785886641082 5821 +1 1 0.357 0.357 -109.475 1.000 1.000 101.642 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 552 9.202 731128929791756704 731117786176048086 5828 +1 1 0.084 0.084 -105.958 1.000 1.000 122.146 C13H12O2 [M + H]+ C13H13O2+ DMYZBECNVZSNRN InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3 Dehydrotremetone CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C 3.400 324281 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0150206);HMDB:(HMDB0250959);BloodExposome:(324281);CHEBI:(4371);SUPERNATURAL:(SN0070051);KEGG:(C08741);MESH:(324281);PUBCHEM:(324281);DSSTox:(DTXSID80314839);LOTUS:(Q27106357);PUBMED:(null);KNAPSACK:(DMYZBECNVZSNRN-UHFFFAOYSA-N) 137731506558 201.091 552 9.203 731128935298877910 731117786222185434 5829 +1 1 0.031 0.031 -598.389 1.000 1.000 134.276 C32H38N2O7 [M + H]+ C32H39N2O7+ DYJKQZQMDWXEOR InChI=1S/C32H38N2O7/c1-7-18-19-14-22-28-32(20-10-8-9-11-21(20)33(28)3)15-23(26(19)29(32)40-16(2)35)34(22)30(18)41-31(36)17-12-24(37-4)27(39-6)25(13-17)38-5/h8-13,18-19,22-23,26,28-30H,7,14-15H2,1-6H3 CCC1C2CC3C4C5(CC(C2C5OC(=O)C)N3C1OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)C7=CC=CC=C7N4C 4.418 163127747;163127748;163127749;163127750 COCONUT:(CNP0443823);PUBCHEM:(163127747 163127748 163127749 163127750) 2097154 563.276 552 9.203 731129011106729366 731117786268322782 5830 +1 1 0.329 0.329 -71.326 1.000 1.000 161.373 C12H12O3 [M + H]+ C12H13O3+ ZHMOOYHRICOGKD InChI=1S/C12H12O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-6,8,13H,7,9H2 (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-ol C1OC2=C(O1)C=C(C=C2)C=CC=CCO 2.216 12112462 PUBCHEM:(12112462) 2 205.086 552 9.204 731128531655834908 731117786310265826 5831 +1 2 0.669 0.818 -62.134 0.017 0.333 161.905 C20H20O5 [M - H2O + H]+ C20H19O4+ VJRFPARLIPMNRA InChI=1S/C20H20O5/c1-3-17-19(24-11-22-17)7-13(1)5-15-9-21-10-16(15)6-14-2-4-18-20(8-14)25-12-23-18/h1-4,7-8,15-16H,5-6,9-12H2 Dehydroxycubebin C1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 3.900 102531251;14183775;14183776;101904706;11244709 COCONUT:(CNP0263456);SUPERNATURAL:(SN0392111);PUBCHEM:(102531251 14183775 14183776 101904706 11244709);LOTUS:(Q105287471 Q104398840);PUBMED:(null);KNAPSACK:(VJRFPARLIPMNRA-UHFFFAOYSA-N) 271581266 323.128 552 9.205 731128482876079086 731117786356403174 5832 +1 1 0.105 0.105 -328.165 1.000 1.000 64.463 C32H36N2O9 [M + H]+ C32H37N2O9+ LTBCUMZIMLBGDP InChI=1S/C32H36N2O9/c1-31(2,3)18-11-15(13-6-7-19-20(10-13)43-12-42-19)16-8-14-9-17-24(34(4)5)27(37)23(30(33)40)29(39)32(17,41)28(38)21(14)26(36)22(16)25(18)35/h6-7,10-11,14,17,21,23-24,27,35,37,41H,8-9,12H2,1-5H3,(H2,33,40) (4R,4aR,5aS,12aR)-7-(1,3-benzodioxol-5-yl)-9-tert-butyl-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide CC(C)(C)C1=C(C2=C(CC3CC4C(C(C(C(=O)C4(C(=O)C3C2=O)O)C(=O)N)O)N(C)C)C(=C1)C5=CC6=C(C=C5)OCO6)O 4.300 91395854 PUBCHEM:(91395854) 2 593.250 552 9.205 731128484981619710 731117786398346218 5833 +1 1 0.208 0.208 -268.963 0.982 0.958 111.164 C40H44O12 [M + H]+ C40H45O12+ CSPMMLVGGKNXDD InChI=1S/C40H44O12/c1-46-32-10-20(5-7-30(32)44)9-24-19-50-36(27(24)16-41)22-11-25-29(18-43)38(52-40(25)34(14-22)48-3)23-12-26-28(17-42)37(51-39(26)35(15-23)49-4)21-6-8-31(45)33(13-21)47-2/h5-8,10-15,24,27-29,36-38,41-45H,9,16-19H2,1-4H3 4-[5-(5-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol COC1=CC(=CC2=C1OC(C2CO)C3=CC4=C(C(=C3)OC)OC(C4CO)C5=CC(=C(C=C5)O)OC)C6C(C(CO6)CC7=CC(=C(C=C7)O)OC)CO 3.600 21722973;163084867;73830471 COCONUT:(CNP0395728);SUPERNATURAL:(SN0054465);PUBCHEM:(21722973 163084867 73830471) 3145730 717.291 552 9.206 731128711213990558 731117786511592438 5836 +1 1 0.146 0.146 -277.650 1.000 0.997 76.961 C22H21NO5 [M + H]+ C22H22NO5+ OWEIRXJAOJVYMR InChI=1S/C22H21NO5/c1-13-19(27-12-20(24)23-14-5-3-6-15(11-14)26-2)10-9-17-16-7-4-8-18(16)22(25)28-21(13)17/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,24) N-(3-methoxyphenyl)-2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamide CC1=C(C=CC2=C1OC(=O)C3=C2CCC3)OCC(=O)NC4=CC(=CC=C4)OC 3.500 1079178 COCONUT:(CNP0006826);SUPERNATURAL:(SN0276810);PUBCHEM:(1079178) 3145730 380.150 552 9.207 731128511955188901 731117786553535482 5837 +1 1 0.744 0.744 -64.404 1.000 0.962 107.546 C18H21NO3 [M + H]+ C18H22NO3+ RUXALYXWBMBHLF InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,6-dien-1-one C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 3.777 129858384;85321823;131752413;10935441 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217724);HMDB:(HMDB0038647);SUPERNATURAL:(SN0335920);FooDB:(FDB018042);PUBCHEM:(129858384 85321823 131752413 10935441);DSSTox:(DTXSID901152754);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138029301834 300.160 552 9.207 731128524210945253 731117786591284222 5838 +1 1 0.118 0.118 -158.864 1.000 0.462 177.899 C19H16O3 [M + H]+ C19H17O3+ XEDXCCIPPOQHAP InChI=1S/C19H16O3/c1-21-16-10-11-18-17(12-16)19(20)15(13-22-18)9-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3 (3E)-6-methoxy-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one COC1=CC2=C(C=C1)OCC(=CC=CC3=CC=CC=C3)C2=O 3.900 6510183;6449268 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6510183 6449268) 67108866 293.118 552 9.207 731128716284904194 731117786633227266 5839 +1 1 0.144 0.144 -385.033 0.990 0.991 86.016 C41H44O11 [M + H]+ C41H45O11+ HRBDJUCPORKITN InChI=1S/C41H44O11/c1-47-35-13-21(11-28-29(35)17-26(31(28)18-42)23-5-7-33(44)36(15-23)48-2)9-25-20-51-41(46)27(25)10-22-12-30-32(19-43)39(52-40(30)38(14-22)50-4)24-6-8-34(45)37(16-24)49-3/h5-8,11-16,25-27,31-32,39,42-45H,9-10,17-20H2,1-4H3 3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-4-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]methyl}oxolan-2-one COC1=CC(=CC2=C1CC(C2CO)C3=CC(=C(C=C3)O)OC)CC4COC(=O)C4CC5=CC6=C(C(=C5)OC)OC(C6CO)C7=CC(=C(C=C7)O)OC 5.000 162970643;162970644;162970645 COCONUT:(CNP0242205);SUPERNATURAL:(SN0133099);PUBCHEM:(162970643 162970644 162970645) 3145730 713.296 553 9.209 731128502710942817 731117786670976006 5840 +1 1 0.041 0.041 -334.474 1.000 1.000 71.296 C21H19FN2O6 [M + K]+ C21H19FKN2O6+ YSQDRKORMAXQRO InChI=1S/C21H19FN2O6/c1-12-3-4-14(11-16(12)22)19(25)17-18(13-5-7-15(8-6-13)24(28)29)23(9-10-30-2)21(27)20(17)26/h3-8,11,18,25H,9-10H2,1-2H3 4-[(3-Fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione CC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CCOC)C3=CC=C(C=C3)[N+](=O)[O-])O)F 3.100 16429412;5940841;40604211;40604217;3856785 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(16429412 5940841 40604211 40604217 3856785) 67108866 453.087 553 9.209 731128602963197540 731117786754862094 5842 +1 1 0.036 0.036 -179.385 1.000 1.000 248.794 C14H16O3 [M + H]+ C14H17O3+ SUOOCRQXZJNHSU InChI=1S/C14H16O3/c1-11(10-16)4-6-13-9-12(3-2-8-15)5-7-14(13)17/h2-7,9,15-17H,1,8,10H2 2-(4-hydroxy-3-methylidenebut-1-en-1-yl)-4-(3-hydroxyprop-1-en-1-yl)phenol C=C(CO)C=CC1=C(C=CC(=C1)C=CCO)O 2.100 163050109 COCONUT:(CNP0333395);SUPERNATURAL:(SN0355742);PUBCHEM:(163050109) 3145730 233.118 553 9.209 731129017524014558 731117786712919050 5841 +1 3 0.068 0.068 -154.870 0.043 0.026 16.032 C23H22O6 [M + H]+ C23H23O6+ ORDAZKGHSNRHTD InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3 Deguelin CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)C 3.666 15558798;15558799;145695362;92211494;92211495;606171;107935;184223 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0250941 HMDB0302647);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(107935);LIPIDMAPS:(LMPK12060019);SUPERNATURAL:(SN0273056);MESH:(107935);FooDB:(FDB005595);PUBCHEM:(15558798 15558799 145695362 92211494 92211495 606171 107935 184223);GNPS:(CCMSLIB00003135228);COCONUT:(CNP0319845);NORMAN:(NS00018010);METACYC:(CPD-12163);PLANTCYC:(CPD-12163);CHEBI:(4357);KEGG:(C10417);DSSTox:(DTXSID10200231 DTXSID90911717);LOTUS:(Q5251862 Q105197385 Q82881893);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ORDAZKGHSNRHTD-UHFFFAOYSA-N) 140516923774 395.147 553 9.209 731128534721871201 731117786792610834 5843 +1 1 0.067 0.067 -138.613 1.000 0.500 191.935 C13H14O3 [M + H]+ C13H15O3+ NKUGIFTZCJFJTF InChI=1S/C13H14O3/c1-9(5-4-6-11(3)14)12-8-7-10(2)13(15)16-12/h4-8H,1-3H3 CC1=CC=C(OC1=O)C(=CC=CC(=O)C)C 2.500 163111564 COCONUT:(CNP0431948);TeroMol:(TKC056690);SUPERNATURAL:(SN0248281);PUBCHEM:(163111564) 11534338 219.102 553 9.210 731129022829809187 731117786834553878 5844 +1 1 0.110 0.110 -226.020 1.000 1.000 167.833 C14H25NO2 [M + H]+ C14H26NO2+ FQISRHWNQFKXMA InChI=1S/C14H25NO2/c1-4-5-8-13(16)9-6-7-10-14(17)15-11-12(2)3/h6-7,9-10,12-13,16H,4-5,8,11H2,1-3H3,(H,15,17) 6-Hydroxy-Pellitorine CCCCC(C=CC=CC(=O)NCC(C)C)O 2.900 162921855;162921856 COCONUT:(CNP0191380);SUPERNATURAL:(SN0092662);PUBCHEM:(162921855 162921856) 3145730 240.196 553 9.212 731128535367794024 731117786910051354 5845 +1 1 0.101 0.101 -307.401 1.000 1.000 91.909 C20H21NO4 [M + H]+ C20H22NO4+ KNGKJOJXPBGGOV InChI=1S/C20H21NO4/c1-21-7-6-15-9-19-18(23-11-24-19)8-14(15)3-2-13-4-5-17-20(16(13)10-21)25-12-22-17/h4-5,8-9H,2-3,6-7,10-12H2,1H3 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.0⁴,¹².0⁶,¹⁰.0¹⁸,²²]tetracosa-1(24),4(12),5,10,17,22-hexaene CN1CCC2=CC3=C(C=C2CCC4=C(C1)C5=C(C=C4)OCO5)OCO3 3.600 15765609;140504938 COCONUT:(CNP0277820);SUPERNATURAL:(SN0190208);PUBCHEM:(15765609 140504938);LOTUS:(Q105143408) 271581186 340.155 553 9.218 731128528086482171 731117786947800094 5847 +1 1 0.030 0.030 -304.728 0.256 0.502 9.967 C13H20N6O4S [M + Na]+ C13H20N6NaO4S+ VJHFTTWXKUEKQP InChI=1S/C13H21N6O4S/c1-24(3-2-18-22)4-7-9(20)10(21)13(23-7)19-6-17-8-11(14)15-5-16-12(8)19/h5-7,9-10,13,18,20-22H,2-4H2,1H3,(H2,14,15,16)/q+1 S-(5'-deoxy-5'-adenosyl)-methylthioethyl-hydroxylamine C[S+](CCNO)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O -1.428 10428412 PUBCHEMANNOTATIONBIO;PUBCHEM:(10428412) 16777218 379.116 553 9.220 731128609317568134 731117786985548834 5848 +1 1 0.442 0.641 -59.007 1.000 0.999 33.793 C16H10O6 [M + H]+ C16H11O6+ BNFXYMBRFDJYCH InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2 3-(2H-1,3-benzodioxol-5-yl)-5,7-dihydroxy-4H-chromen-4-one C1OC2=C(O1)C=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)O 2.800 50909808;15301053 COCONUT:(CNP0161036);METACYC:(CPD-13105);CHEBI:(61312 61339);LIPIDMAPS:(LMPK12050252);SUPERNATURAL:(SN0030161);KEGG:(C19727);PUBCHEM:(50909808 15301053);DSSTox:(DTXSID701311673);LOTUS:(Q27131013);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BNFXYMBRFDJYCH-UHFFFAOYSA-N) 139891575154 299.055 553 9.225 731128532972846399 731117787027491878 5849 +1 1 0.113 0.113 -165.841 1.000 1.000 166.303 C14H18O4 [M + H]+ C14H19O4+ OZQYZUMHJKYJEK InChI=1S/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3 Methylripariochromene A CC1(C=CC2=CC(=C(C(=C2O1)OC)OC)OC)C 2.800 441969 COCONUT:(CNP0192084);CHEBI:(6891);SUPERNATURAL:(SN0279477);PUBCHEM:(441969);LOTUS:(Q27107352);KNAPSACK:(OZQYZUMHJKYJEK-UHFFFAOYSA-N) 271581234 251.128 553 9.225 731128509035953295 731117787065240618 5850 +1 1 0.153 0.153 -380.588 1.000 1.000 45.887 C30H34N2O8 [M + H]+ C30H35N2O8+ PBNLNUDRWRYLFB InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3 1-[2,4-bis(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2 3.000 163023285 COCONUT:(CNP0300277);SUPERNATURAL:(SN0280923);PUBCHEM:(163023285) 3145730 551.240 554 9.226 731128495740009494 731117787111377966 5851 +1 1 0.270 0.270 -170.397 1.000 1.000 45.031 C15H21NO3 [M + H]+ C15H22NO3+ ITPAWPVEQAFJPS InChI=1S/C15H21NO3/c1-10(2)8-16-14(17)15(3,4)11-5-6-12-13(7-11)19-9-18-12/h5-7,10H,8-9H2,1-4H3,(H,16,17) 2-(1,3-benzodioxol-5-yl)-2-methyl-N-(2-methylpropyl)propanamide CC(C)CNC(=O)C(C)(C)C1=CC2=C(C=C1)OCO2 3.098 113197683 PUBCHEM:(113197683) 2 264.160 554 9.226 731128496260103201 731117787157515314 5852 +1 1 0.319 0.319 -159.404 1.000 1.000 198.752 C18H25NO4 [M + H]+ C18H26NO4+ UXOFODDNCRGRCY InChI=1S/C18H25NO4/c1-18(2,3)23-17(20)19-11-7-5-4-6-8-14-9-10-15-16(12-14)22-13-21-15/h6,8-10,12H,4-5,7,11,13H2,1-3H3,(H,19,20) [6-(1,3-Benzodioxole-5-yl)-5-hexenyl]carbamic acid tert-butyl ester CC(C)(C)OC(=O)NCCCCC=CC1=CC2=C(C=C1)OCO2 4.100 102014039 PUBCHEM:(102014039) 2 320.186 554 9.227 731129025753239126 731117787199458358 5853 +1 1 0.007 0.008 -288.672 1.000 0.391 228.692 C22H24NO2 [M + Na]+ C22H24NNaO2+ FHQADVMGAVYPEY InChI=1S/C22H24NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16-17H,1-4H3 CC(C)[C]=CC(C)(C)C(=NOC(=O)C1=CC=CC=C1)C2=CC=CC=C2 6.300 101003643 PUBCHEM:(101003643) 2 357.170 554 9.228 731128508150955141 731117787241401402 5854 +1 3 0.085 0.085 -393.452 0.021 0.498 43.437 C38H48O11 [M + K]+ C38H48KO11+ BTBAMGHCMIUGHZ InChI=1S/C38H48O11/c1-12-22(6)33(43)32-36(47-26(10)41)28(18-17-21(5)16-14-15-20(3)4)35(46-25(9)40)29(37(32)48-27(11)42)19-30-34(45-24(8)39)23(7)31(13-2)49-38(30)44/h15,17,22H,12-14,16,18-19H2,1-11H3 3,5-bis(acetyloxy)-4-{[4-(acetyloxy)-6-ethyl-5-methyl-2-oxo-2H-pyran-3-yl]methyl}-2-(3,7-dimethylocta-2,6-dien-1-yl)-6-(2-methylbutanoyl)phenyl acetate CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C(=C2OC(=O)C)CC=C(C)CCC=C(C)C)OC(=O)C)C(=O)C(C)CC)OC(=O)C)OC(=O)C)C 7.000 163073824;163073825;163194797 COCONUT:(CNP0371497);TeroMol:(TKC199956);SUPERNATURAL:(SN0034658);PUBCHEM:(163073824 163073825 163194797);LOTUS:(Q104945500) 279969794 719.283 554 9.229 731128513939094704 731117787283344446 5855 +1 1 0.345 0.345 -197.399 1.000 0.500 140.197 C19H21NO4 [M + H]+ C19H22NO4+ PEWYYIYWDVMLBT InChI=1S/C19H21NO4/c1-2-10-22-13-16-4-3-9-20(12-16)19(21)8-6-15-5-7-17-18(11-15)24-14-23-17/h1,5-8,11,16H,3-4,9-10,12-14H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]prop-2-en-1-one C#CCOCC1CCCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.300 90505400 PUBCHEM:(90505400) 2 328.155 554 9.229 731128649100541909 731117787321093186 5856 +1 1 0.459 0.806 -63.098 1.000 0.500 109.213 C20H20O6 [M + H]+ C20H21O6+ OCTZTNYFALPGHW InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3 Pluviatolide COC1=C(C=CC(=C1)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4)O 3.500 101259022;14682325;102408108;10970406;168759 PUBCHEMANNOTATIONBIO:(null);SUPERNATURAL:(SN0261899);MESH:(168759);PUBCHEM:(101259022 14682325 102408108 10970406 168759);COCONUT:(CNP0118279);METACYC:(CPD-17597);PLANTCYC:(CPD-17597);CHEBI:(90896);KEGG:(C21191);DSSTox:(DTXSID00950854);LOTUS:(Q27162877);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(OCTZTNYFALPGHW-UHFFFAOYSA-N) 137760999798 357.134 554 9.230 731128533652323659 731117787363036230 5857 +1 1 0.452 0.907 -56.789 0.527 0.019 121.426 C20H20O6 [M - H2O + H]+ C20H19O5+ OCTZTNYFALPGHW InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3 Pluviatolide COC1=C(C=CC(=C1)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4)O 3.500 101259022;14682325;102408108;10970406;168759 PUBCHEMANNOTATIONBIO:(null);SUPERNATURAL:(SN0261899);MESH:(168759);PUBCHEM:(101259022 14682325 102408108 10970406 168759);COCONUT:(CNP0118279);METACYC:(CPD-17597);PLANTCYC:(CPD-17597);CHEBI:(90896);KEGG:(C21191);DSSTox:(DTXSID00950854);LOTUS:(Q27162877);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(OCTZTNYFALPGHW-UHFFFAOYSA-N) 137760999798 339.123 554 9.230 731128559522790902 731117787400784970 5858 +1 2 0.107 0.107 -390.127 0.087 0.113 31.628 C17H20N2O6S [M + K]+ C17H20KN2O6S+ HZBXXVJURNGJJY InChI=1S/C17H20N2O6S/c1-4-24-16(22)12-9(3)14(17(23)25-5-2)26-15(12)19-18-13-10(20)7-6-8-11(13)21/h20H,4-8H2,1-3H3 5-[2-(2,6-Dioxocyclohexylidene)hydrazinyl]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)N=NC2=C(CCCC2=O)O 3.400 135406372 CHEBI:(112441);PUBCHEM:(135406372);PUBMED:(null) 98 419.067 554 9.232 731128554716118493 731117787438533710 5859 +1 1 0.023 0.023 -510.644 0.752 0.925 49.987 C16H14N4O6S [M + H]+ C16H15N4O6S+ SILGJRHTYIAZTP InChI=1S/C16H14N4O6S/c1-6-5-27-14-11(13(22)20(14)10(6)15(23)24)19-3-7-9(17-18-12(7)21)8(4-19)16(25)26-2/h3-4,11,14H,5H2,1-2H3,(H,18,21)(H,23,24) 7-[7-(methoxycarbonyl)-3-oxo-2H,3H,5H-pyrazolo[4,3-c]pyridin-5-yl]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CC1=C(N2C(C(C2=O)N3C=C4C(=NNC4=O)C(=C3)C(=O)OC)SC1)C(=O)O -0.300 125430612;132286200 COCONUT:(CNP0202305);SUPERNATURAL:(SN0346356);PUBCHEM:(125430612 132286200) 3145730 391.072 554 9.233 731128575704415764 731117787476282450 5860 +1 1 0.018 0.025 -525.189 1.000 1.000 93.481 C32H38N2O9 [M + H]+ C32H39N2O9+ DNXIKVLOVZVMQF InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 3.838 12314696;12314697 COCONUT:(CNP0179047);SUPERNATURAL:(SN0070734);PUBCHEM:(12314696 12314697) 3145730 595.266 554 9.233 731128789345486195 731117787518225494 5861 +1 1 0.048 0.048 -315.325 1.000 1.000 59.275 C23H35NO3 [M + H]+ C23H36NO3+ SJFXXCHPVOUCOT InChI=1S/C23H35NO3/c1-7-18(3)22(26)20(5)15-17(2)13-11-9-8-10-12-14-19(4)23(27)24-21(6)16-25/h7-15,20-22,25-26H,16H2,1-6H3,(H,24,27) Myxalamide D CC=C(C)C(C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O 4.800 163053216;6439799;10044889;135815;11954002 COCONUT:(CNP0337885);TeroMol:(TKC194738 TKC194737 TKC194739);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(31875);SUPERNATURAL:(SN0347006);KEGG:(C12161);MESH:(6439799 11954002);PUBCHEM:(163053216 6439799 10044889 135815 11954002);DSSTox:(DTXSID301102656);LOTUS:(Q105254275 Q27114703);PUBMED:(null) 137786032486 374.270 554 9.234 731128510764006554 731117787555974234 5862 +1 1 0.319 0.319 -214.992 1.000 1.000 101.478 C18H25NO4 [M + Na]+ C18H25NNaO4+ VZUIZLHOSPZYBX InChI=1S/C18H25NO4/c1-18(2,3)23-17(20)19-8-6-13(7-9-19)10-14-4-5-15-16(11-14)22-12-21-15/h4-5,11,13H,6-10,12H2,1-3H3 Tert-butyl 4-(benzo[d][1,3]dioxol-5-ylmethyl)piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(CC1)CC2=CC3=C(C=C2)OCO3 3.600 117604415 PUBCHEM:(117604415) 2 342.168 554 9.234 731128529437048070 731117787593722974 5863 +1 7 0.035 0.035 -153.735 0.043 0.047 2.609 C13H20N2O [M + K]+ C13H20KN2O+ UOBZVJHWHJAJCT InChI=1S/C13H20N2O/c1-14-10-12-2-4-13(5-3-12)11-15-6-8-16-9-7-15/h2-5,14H,6-11H2,1H3 N-Methyl-N-[4-(morpholin-4-ylmethyl)benzyl]amine CNCC1=CC=C(C=C1)CN2CCOCC2 1.080 46784135 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(46784135) 67108866 259.121 554 9.235 731128536013716851 731117787673414758 5865 +1 3 0.091 0.091 -235.169 0.025 0.033 64.182 C18H15N3O4 [M + K]+ C18H15KN3O4+ SQGFIEJZIAMDTB InChI=1S/C18H15N3O4/c22-17(20-12-5-6-15-16(9-12)25-8-7-24-15)10-21-11-19-14-4-2-1-3-13(14)18(21)23/h1-6,9,11H,7-8,10H2,(H,20,22) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-3-quinazolinyl)acetamide C1COC2=C(O1)C=CC(=C2)NC(=O)CN3C=NC4=CC=CC=C4C3=O 1.500 714396 CHEBI:(107226);PUBCHEM:(714396);PUBMED 98 376.069 554 9.236 731128672102105319 731117787715357802 5866 +1 2 0.214 0.214 -146.764 0.018 0.436 32.593 C15H18FN3O [M + H]+ C15H19FN3O+ AQYRXWJSFMFKJN InChI=1S/C15H18FN3O/c16-12-7-10(9-1-2-9)8-13-14(12)18-15(20)19(13)11-3-5-17-6-4-11/h7-9,11,17H,1-6H2,(H,18,20) 5-cyclopropyl-7-fluoro-3-piperidin-4-yl-1H-benzimidazol-2-one C1CC1C2=CC3=C(C(=C2)F)NC(=O)N3C4CCNCC4 1.900 59683282 PUBCHEM:(59683282) 2 276.150 554 9.236 731128532226260275 731117787757300846 5867 +1 1 0.085 0.085 -295.580 1.000 0.999 49.975 C16H19NO3 [M + H]+ C16H20NO3+ WHAAPCGHVWVUEX InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) Piperlonguminine CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.122 5320621;24180653;88780278;276752;24763329;24763330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030187);BloodExposome:(5320621);SUPERNATURAL:(SN0410048);MESH:(5320621);FooDB:(FDB002005);PUBCHEM:(5320621 24180653 88780278 276752 24763329 24763330);GNPS:(CCMSLIB00000080181);COCONUT:(CNP0230795);CHEBI:(173942);DSSTox:(DTXSID401021742);LOTUS:(Q15425267 Q105305172 Q104200215 Q105305175);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHAAPCGHVWVUEX-UHFFFAOYSA-N) 138301935742 274.144 554 9.238 731128521509813447 731117787799243890 5868 +1 1 0.036 0.036 -369.008 1.000 0.454 7.857 C13H20FNO4 [M + Na]+ C13H20FNNaO4+ NBOURJIOPAPXKD InChI=1S/C13H20FNO4/c1-13(2,3)15-6-8(16)7-19-10-5-4-9(17)12(18)11(10)14/h4-5,8,15-18H,6-7H2,1-3H3 4-[3-(Tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol CC(C)(C)NCC(COC1=C(C(=C(C=C1)O)O)F)O 1.200 559929 MESH:(559929);PUBCHEM:(559929);DSSTox:(DTXSID20927568);PUBMED:(null) 137438953542 296.126 554 9.238 731128790628943242 731117787841186934 5869 +1 1 0.633 0.657 -114.162 1.000 1.000 252.029 C20H20O4 [M + H]+ C20H21O4+ FMRNCDXSOOJISX InChI=1S/C20H20O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-11,21H,1-4H3 2-methoxy-4-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]phenol CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC(=C(C=C3)O)OC 4.900 10314175;71437692 COCONUT:(CNP0172594);SUPERNATURAL:(SN0089819);PUBCHEM:(10314175 71437692);LOTUS:(Q104997997 Q104997998);PUBMED:(null) 271581250 325.144 554 9.239 731128543974505915 731117787996376194 5873 +1 4 0.131 0.131 -106.150 0.013 0.034 8.014 C19H8F5N3 [M + H]+ C19H9F5N3+ CFSWTMDFFXYGNN InChI=1S/C19H8F5N3/c20-10-6-11(21)14(12(22)7-10)15-16(23)17-19(27-18(15)24)25-8-13(26-17)9-4-2-1-3-5-9/h1-8H 6,8-Difluoro-2-phenyl-7-(2,4,6-trifluorophenyl)pyrido[2,3-b]pyrazine C1=CC=C(C=C1)C2=CN=C3C(=N2)C(=C(C(=N3)F)C4=C(C=C(C=C4F)F)F)F 4.600 57428018 PUBCHEM:(57428018) 2 374.069 555 9.242 731128541743136168 731117788034124934 5874 +1 1 0.062 0.062 -305.545 1.000 1.000 153.639 C20H23NO5 [M + H]+ C20H24NO5+ MFEONICBEYWTEG InChI=1S/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3 2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile COC1=C(C=C(C=C1)C(CC2=CC(=C(C(=C2)OC)OC)OC)C#N)OC 3.400 1778763;1778765;3712390 COCONUT:(CNP0358657);SUPERNATURAL:(SN0223959);PUBCHEM:(1778763 1778765 3712390) 3145730 358.165 555 9.244 731128805476779485 731117788071873674 5875 +1 1 0.094 0.094 -220.610 1.000 0.636 33.694 C21H24O5 [M + Na]+ C21H24NaO5+ RCZMWVKBVFOCEE InChI=1S/C21H24O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7,9-10,13,22-24H,6,8,11H2,1-3H3 Glyasperin C CC(=CCC1=C(C2=C(C=C1O)OCC(C2)C3=C(C=C(C=C3)O)O)OC)C 4.500 45783134;26236655;480859 COCONUT:(CNP0230057);CHEBI:(69089);SUPERNATURAL:(SN0322026);PUBCHEM:(45783134 26236655 480859);DSSTox:(DTXSID40162055);LOTUS:(Q27137430 Q105234084);PUBMED:(null);KNAPSACK:(RCZMWVKBVFOCEE-UHFFFAOYSA-N) 137710534770 379.152 555 9.246 731128522193485007 731117788109622414 5876 +1 1 0.066 0.066 -238.743 1.000 0.976 10.782 C21H26O5 [M + Na]+ C21H26NaO5+ XZNSTIQKLTYQRE InChI=1S/C21H26O5/c1-16-17(19(24)21(26-3)20(25-2)18(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3 2,5-Cyclohexadiene-1,4-dione, 2-(12-hydroxy-5,10-dodecadiynyl)-5,6-dimethoxy-3-methyl- CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCC#CCCCC#CCO 3.500 133543 MESH:(133543);PUBCHEM:(133543);DSSTox:(DTXSID00230643);PUBMED:(null) 137438953542 381.168 555 9.246 731128524018007258 731117788147371154 5877 +1 1 0.082 0.082 -477.750 0.998 0.257 39.545 C31H36N2O9 [M + Na]+ C31H36N2NaO9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 603.232 555 9.248 731128531718749480 731117789435022486 5878 +1 1 0.201 0.201 -467.965 1.000 1.000 162.098 C23H33NO5 [M + H]+ C23H34NO5+ BUINUCNDQWMMGI InChI=1S/C23H33NO5/c1-5-24(6-2)15-16-29-23-21(28-4)14-13-20(27-3)22(23)19(26)12-9-17-7-10-18(25)11-8-17/h7-8,10-11,13-14,19,25-26H,5-6,9,12,15-16H2,1-4H3 alpha-(2-(2-(Diethylamino)ethoxy)-3,6-dimethoxyphenyl)-4-hydroxybenzenepropanol CCN(CC)CCOC1=C(C=CC(=C1C(CCC2=CC=C(C=C2)O)O)OC)OC 3.700 13248273 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13248273);DSSTox:(DTXSID901008391) 137506062338 404.244 555 9.248 731128536697388420 731117789493742746 5879 +1 1 0.924 0.924 -35.213 1.000 1.000 203.102 C21H26O5 [M - H2O + H]+ C21H25O4+ YPQNDHHCUQGPFN InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3 Nectandrin D CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C 4.100 21602043;21602044;9548904;5320040;102266230;162949665;76335615;98755098;10066965;93061877;13939326;156516;26213322;26213323 COCONUT:(CNP0220354);CHEBI:(65936 182462);SUPERNATURAL:(SN0456894);PUBCHEM:(21602043 21602044 9548904 5320040 102266230 162949665 76335615 98755098 10066965 93061877 13939326 156516 26213322 26213323);DSSTox:(DTXSID40225659);LOTUS:(Q105351783 Q83104726 Q105351788 Q105351787 Q105351782 Q105351785 Q27134435 Q105351781 Q104402701 Q105351784 Q104400216 Q105351786);GNPS:(CCMSLIB00000854332 CCMSLIB00000854329);PUBMED:(null);KNAPSACK:(YPQNDHHCUQGPFN-UHFFFAOYSA-N) 137710538866 341.175 555 9.249 731128548378525137 731117789531491486 5880 +1 1 0.203 0.203 -198.605 1.000 1.000 184.846 C21H20O4 [M + H]+ C21H21O4+ SQHGDMJYNROBOW InChI=1S/C21H20O4/c1-5-6-15-7-9-18-17(11-15)13(2)21(25-18)16-8-10-19(24-14(3)22)20(12-16)23-4/h5-12H,1-4H3 2-methoxy-4-[3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]phenyl acetate CC=CC1=CC2=C(C=C1)OC(=C2C)C3=CC(=C(C=C3)OC(=O)C)OC 5.100 162882812 COCONUT:(CNP0148797);SUPERNATURAL:(SN0352491);PUBCHEM:(162882812) 3145730 337.144 555 9.249 731128555911495143 731117789581823138 5881 +1 1 0.933 0.933 -27.010 1.000 1.000 241.479 C21H26O5 [M + H]+ C21H27O5+ YPQNDHHCUQGPFN InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3 Nectandrin D CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C 4.100 21602043;21602044;9548904;5320040;102266230;162949665;76335615;98755098;10066965;93061877;13939326;156516;26213322;26213323 COCONUT:(CNP0220354);CHEBI:(65936 182462);SUPERNATURAL:(SN0456894);PUBCHEM:(21602043 21602044 9548904 5320040 102266230 162949665 76335615 98755098 10066965 93061877 13939326 156516 26213322 26213323);DSSTox:(DTXSID40225659);LOTUS:(Q105351783 Q83104726 Q105351788 Q105351787 Q105351782 Q105351785 Q27134435 Q105351781 Q104402701 Q105351784 Q104400216 Q105351786);GNPS:(CCMSLIB00000854332 CCMSLIB00000854329);PUBMED:(null);KNAPSACK:(YPQNDHHCUQGPFN-UHFFFAOYSA-N) 137710538866 359.186 555 9.249 731128579496066591 731117789627960486 5882 +1 1 0.053 0.053 -487.799 1.000 0.988 113.333 C29H33NO7 [M + H]+ C29H34NO7+ AETGZLRAROPCEJ InChI=1S/C29H33NO7/c1-30-8-7-16-10-26(35-5)29(36-6)28-19-13-23(33-3)25(11-17(19)9-20(30)27(16)28)37-21-14-24(34-4)22(32-2)12-18(21)15-31/h10-14,20,31H,7-9,15H2,1-6H3 Hernandalinol CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CO)OC)OC)OC)OC 4.000 6454477 MESH:(6454477);PUBCHEM:(6454477);DSSTox:(DTXSID00212045);PUBMED:(null) 137438953542 508.234 555 9.251 731128638455398231 731117789665709226 5883 +1 1 0.035 0.068 -207.166 0.599 0.238 16.641 C22H26O7 [M + Na]+ C22H26NaO7+ WFZOUCNSEQSJLO InChI=1S/C22H26O7/c1-24-17-6-5-12(8-18(17)25-2)20-14-10-29-21(15(14)11-28-20)13-7-16(23)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3 5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,3-dimethoxyphenol COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)O)OC 2.600 162901383;162901384 COCONUT:(CNP0169510);SUPERNATURAL:(SN0409277);PUBCHEM:(162901383 162901384);LOTUS:(Q105304266) 271581186 425.158 555 9.252 731128547690659271 731117789703457966 5884 +1 1 0.047 0.047 -510.941 1.000 0.771 57.994 C31H36N2O10 [M + H]+ C31H37N2O10+ KQZPCMCHSNXHQH InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38) 3-{4-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]phenyl}-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 5.000 16397684;3300517 COCONUT:(CNP0370811);SUPERNATURAL:(SN0193071);PUBCHEM:(16397684 3300517) 3145730 597.245 555 9.254 731128729492767568 731117789745401010 5885 +1 2 0.098 0.098 -385.828 0.014 0.051 65.410 C32H32N6O4 [M + H]+ C32H33N6O4+ LRGGNDQPLXPLIU InChI=1S/C32H32N6O4/c39-29(25-13-5-1-6-14-25)33-21-37(22-34-30(40)26-15-7-2-8-16-26)38(23-35-31(41)27-17-9-3-10-18-27)24-36-32(42)28-19-11-4-12-20-28/h1-20H,21-24H2,(H,33,39)(H,34,40)(H,35,41)(H,36,42) N-({1,2,2-tris[(phenylformamido)methyl]hydrazin-1-yl}methyl)benzamide C1=CC=C(C=C1)C(=O)NCN(CNC(=O)C2=CC=CC=C2)N(CNC(=O)C3=CC=CC=C3)CNC(=O)C4=CC=CC=C4 4.800 71676950 COCONUT:(CNP0254347);PUBCHEM:(71676950) 2097154 565.256 555 9.255 731128609112047228 731117789783149750 5886 +1 1 0.163 0.163 -405.940 0.999 0.997 110.009 C31H36N2O9 [M + H]+ C31H37N2O9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 581.251 556 9.259 731128632784699167 731117789825092794 5887 +1 1 0.267 0.267 -168.398 1.000 1.000 88.830 C22H22O5 [M + H]+ C22H23O5+ KGGGBRNFYZKAQY InChI=1S/C22H22O5/c1-23-19-11-9-17(15-21(19)25-3)7-5-13-27-14-6-8-18-10-12-20(24-2)22(16-18)26-4/h9-12,15-16H,13-14H2,1-4H3 4-[3-[3-(3,4-Dimethoxyphenyl)prop-2-ynoxy]prop-1-ynyl]-1,2-dimethoxybenzene COC1=C(C=C(C=C1)C#CCOCC#CC2=CC(=C(C=C2)OC)OC)OC 3.700 125508906 PUBCHEM:(125508906) 2 367.154 556 9.269 731128570658668041 731117789867035838 5888 +1 1 0.074 0.074 -245.127 1.000 1.000 236.687 C24H38O10 [M + H]+ C24H39O10+ ADHYELKFHQTSOR InChI=1S/C24H38O10/c1-12(2)18-9-8-13(3)10-19(18)33-24-23(32-17(7)28)22(31-16(6)27)21(30-15(5)26)20(34-24)11-29-14(4)25/h12-13,18-24H,8-11H2,1-7H3 [(1R)-2alpha-Isopropyl-5beta-methylcyclohexane-1beta-yl]2-O,3-O,4-O,6-O-tetraacetyl-D-glucopyranoside CC1CCC(C(C1)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(C)C 3.200 21577765;21577766;21771539;21771541;9805433;53636937;14106606;14106607;102429686;132563959 TeroMol:(TKC086875 TKC085697);PUBCHEM:(21577765 21577766 21771539 21771541 9805433 53636937 14106606 14106607 102429686 132563959) 8388610 487.255 556 9.270 731128581345754685 731117789904784578 5889 +1 2 0.062 0.062 -281.280 0.039 0.500 208.240 C24H38O10 [M + H3N + H]+ C24H42NO10+ ADHYELKFHQTSOR InChI=1S/C24H38O10/c1-12(2)18-9-8-13(3)10-19(18)33-24-23(32-17(7)28)22(31-16(6)27)21(30-15(5)26)20(34-24)11-29-14(4)25/h12-13,18-24H,8-11H2,1-7H3 [(1R)-2alpha-Isopropyl-5beta-methylcyclohexane-1beta-yl]2-O,3-O,4-O,6-O-tetraacetyl-D-glucopyranoside CC1CCC(C(C1)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(C)C 3.200 21577765;21577766;21771539;21771541;9805433;53636937;14106606;14106607;102429686;132563959 TeroMol:(TKC086875 TKC085697);PUBCHEM:(21577765 21577766 21771539 21771541 9805433 53636937 14106606 14106607 102429686 132563959) 8388610 504.281 556 9.273 731128580246847019 731117789942533318 5890 +1 1 0.034 0.034 -334.243 0.874 0.465 73.165 C33H42O11 [M + H3N + H]+ C33H46NO11+ VETCXRGMQJYOHM InChI=1S/C33H42O11/c1-16-22(37)14-24(41-18(3)34)32(8)26(16)28(42-19(4)35)33(31(6,7)40)15-23(38)17(2)25(33)27(29(32)43-20(5)36)44-30(39)21-12-10-9-11-13-21/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3 Taxchinin A CC1=C2C(C(C3(C(CC(C(=C)C3C(C2(CC1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 1.300 4418968;5319881;101712458;162908235;162908236;162908237;25071578;90662415;380229 COCONUT:(CNP0176887);NORMAN:(NS00093875);TeroMol:(TKC006705 TKC107206);SUPERNATURAL:(SN0388328);MESH:(5319881);PUBCHEM:(4418968 5319881 101712458 162908235 162908236 162908237 25071578 90662415 380229);LOTUS:(Q104402358);PUBMED:(null);KNAPSACK:(VETCXRGMQJYOHM-UHFFFAOYSA-N) 280232022 632.308 556 9.274 731128598966025801 731117789984476362 5891 +1 1 0.592 0.592 -102.123 1.000 1.000 175.431 C14H12O3 [M + H]+ C14H13O3+ SBTGELISUZXRHG InChI=1S/C14H12O3/c1-9-2-4-11(14(9)15)6-10-3-5-12-13(7-10)17-8-16-12/h3,5-7H,1-2,4,8H2 (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-methylidenecyclopentan-1-one C=C1CCC(=CC2=CC3=C(C=C2)OCO3)C1=O 2.800 67064605;67064606 PUBCHEM:(67064605 67064606) 2 229.086 557 9.276 731128615126679204 731117790064168146 5893 +1 1 0.085 0.085 -256.578 0.593 1.000 208.261 C19H27NO4 [M + K]+ C19H27KNO4+ ZSQRHMMBHWHHPY InChI=1S/C19H27NO4/c1-22-18-12-14(6-7-17(18)24-16-4-2-3-5-16)13-20-19(21)15-8-10-23-11-9-15/h6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,20,21) N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]oxane-4-carboxamide COC1=C(C=CC(=C1)CNC(=O)C2CCOCC2)OC3CCCC3 2.600 51082229 PUBCHEM:(51082229) 2 372.157 557 9.277 731128628678475496 731117790110305494 5894 +1 1 0.582 0.582 -81.597 1.000 1.000 221.278 C22H26O6 [M + H]+ C22H27O6+ WHNJCTMEGTVMBR InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(23-3)22(25-5)19(10-15)24-4)28-20(12)14-6-7-16-17(8-14)27-11-26-16/h6-10,12-13,20-21H,11H2,1-5H3 5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 154809472;77106968;102445801;162900930;138108114 COCONUT:(CNP0168971);SUPERNATURAL:(SN0410471);PUBCHEM:(154809472 77106968 102445801 162900930 138108114);LOTUS:(Q105305444) 271581186 387.181 557 9.277 731128616221392559 731117790152248538 5895 +1 1 0.185 0.185 -280.118 1.000 1.000 143.539 C18H21NO4 [M + H]+ C18H22NO4+ SVZNFSDZGADOFA InChI=1S/C18H21NO4/c1-21-16-8-18-3-2-4-19(18)9-12-7-15-14(22-10-23-15)6-11(12)5-13(18)17(16)20/h6-8,13,17,20H,2-5,9-10H2,1H3 COC1=CC23CCCN2CC4=CC5=C(C=C4CC3C1O)OCO5 1.500 71676103;78146453 COCONUT:(CNP0468008);SUPERNATURAL:(SN0356844);PUBCHEM:(71676103 78146453) 3145730 316.155 557 9.278 731128740909663145 731117790194191582 5896 +1 1 0.040 0.040 -312.501 1.000 1.000 140.262 C18H21NO4 [M - H2O + H]+ C18H20NO3+ NCSVIEQJHMEYFR InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3 5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCCC3)OCO2 3.100 6440426;6441085;155328 COCONUT:(CNP0260915);SUPERNATURAL:(SN0241963);MESH:(6441085);PUBCHEM:(6440426 6441085 155328);LOTUS:(Q105177359 Q97118880 Q104250005);PUBMED:(null) 271581254 298.144 557 9.279 731128750606894110 731117790231940322 5897 +1 1 0.040 0.040 -485.048 0.995 0.985 40.418 C31H34N2O7 [M + H]+ C31H35N2O7+ SSHVAUUEPNULMP InChI=1S/C31H34N2O7/c34-23-17-18-24(35)27(23)33-26(37)16-10-3-4-11-19-31(39)20-22(28(38)29-30(31)40-29)32-25(36)15-9-2-1-6-12-21-13-7-5-8-14-21/h1-4,6,9-12,15-16,19-21,29-30,34,39H,5,7-8,13-14,17-18H2,(H,32,36)(H,33,37) Asukamycin C1CCC(CC1)C=CC=CC=CC(=O)NC2=CC(C3C(C2=O)O3)(C=CC=CC=CC(=O)NC4=C(CCC4=O)O)O 3.500 14010092;162905245;6441014;6444305;10007701;10030354;10460115;10768962;197671;133562625;11800746 COCONUT:(CNP0173598);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);METACYC:(CPD-18764);CHEBI:(73481);LIPIDMAPS:(LMFA08020166);SUPERNATURAL:(SN0353972);KEGG:(C12099);MESH:(197671 6441014 6444305 10030354);PUBCHEM:(14010092 162905245 6441014 6444305 10007701 10030354 10460115 10768962 197671 133562625 11800746);DSSTox:(DTXSID401318456);LOTUS:(Q25419435 Q105259679 Q104197599);PUBMED:(null);KNAPSACK:(SSHVAUUEPNULMP-UHFFFAOYSA-N) 139925129590 547.244 557 9.280 731128634881851179 731117790273883366 5898 +1 2 0.041 0.041 -347.772 0.245 0.005 41.833 C33H42O11 [M + Na]+ C33H42NaO11+ JEFMWYNONRTQFO InChI=1S/C33H42O11/c1-8-9-11-19(2)43-31-24(39-4)14-20(15-25(31)40-5)29(22-12-10-13-23(38-3)30(22)35)28(18-34)44-32-26(41-6)16-21(33(36)37)17-27(32)42-7/h10,12-17,19,28-29,34-35H,8-9,11,18H2,1-7H3,(H,36,37) 4-[1-[4-[(2R)-hexan-2-yl]oxy-3,5-dimethoxyphenyl]-3-hydroxy-1-(2-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxybenzoic acid CCCCC(C)OC1=C(C=C(C=C1OC)C(C2=C(C(=CC=C2)OC)O)C(CO)OC3=C(C=C(C=C3OC)C(=O)O)OC)OC 5.900 89805757 PUBCHEM:(89805757) 2 637.263 557 9.281 731128769502233789 731117790311632106 5899 +1 1 0.032 0.032 -921.190 0.999 0.999 61.257 C33H43N3O9 [M + H]+ C33H44N3O9+ LGJGZAYJXOXHFV InChI=1S/C33H43N3O9/c1-19(37)33(41)14-11-25-23-7-6-21-17-22(9-12-31(21,2)24(23)10-13-32(25,33)3)35-45-18-29(39)34-26(30(40)44-4)15-20-5-8-28(38)27(16-20)36(42)43/h5,8,16-17,23-26,38,41H,6-7,9-15,18H2,1-4H3,(H,34,39) methyl 2-[[2-[(E)-[(10R,13S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)NC(CC5=CC(=C(C=C5)O)[N+](=O)[O-])C(=O)OC)CCC34C)C)O 4.510 16397530;4516373;124488468;124488469;124488470;124488471;99569211;99569212;132639967 SUPERNATURAL:(SN0204745);PUBCHEM:(16397530 4516373 124488468 124488469 124488470 124488471 99569211 99569212 132639967) 1048578 626.308 557 9.281 731128600811519577 731117790349380846 5900 +1 1 0.227 0.227 -127.092 1.000 1.000 90.603 C11H8O4 [M + H]+ C11H9O4+ CKEDZWWMONCZLW InChI=1S/C11H8O4/c1-14-9-4-2-3-8-10(13)7(5-12)6-15-11(8)9/h2-6H,1H3 8-methoxy-4-oxo-4H-chromene-3-carbaldehyde COC1=CC=CC2=C1OC=C(C2=O)C=O 1.200 15113138 COCONUT:(CNP0236660);PUBCHEM:(15113138);DSSTox:(DTXSID30568421) 137441050626 205.050 557 9.282 731128621560741585 731117790387129586 5901 +1 1 0.179 0.179 -154.198 1.000 0.730 99.549 C18H21NO2 [M + H]+ C18H22NO2+ PHHWUQSZVZYCJL InChI=1S/C18H21NO2/c1-15(19-11-5-2-6-12-19)7-3-4-8-16-9-10-17-18(13-16)21-14-20-17/h3-4,7-10,13H,1-2,5-6,11-12,14H2 1-[(3E,5E)-6-(1,3-benzodioxol-5-yl)hexa-1,3,5-trien-2-yl]piperidine C=C(C=CC=CC1=CC2=C(C=C1)OCO2)N3CCCCC3 4.600 50930812 PUBCHEM:(50930812) 2 284.165 557 9.283 731128608277380719 731117790424878326 5902 +1 1 0.139 0.139 -404.131 1.000 1.000 65.054 C28H30N2O4 [M + H]+ C28H31N2O4+ SSVAOMPZKNNUBS InChI=1S/C28H30N2O4/c1-33-25-14-12-20(13-15-25)28(32)30-16-6-10-24(19-30)21-8-5-9-22(17-21)27(31)29-18-23-7-3-4-11-26(23)34-2/h3-5,7-9,11-15,17,24H,6,10,16,18-19H2,1-2H3,(H,29,31) 3-[(3S)-1-(4-methoxybenzoyl)piperidin-3-yl]-N-[(2-methoxyphenyl)methyl]benzamide COC1=CC=C(C=C1)C(=O)N2CCCC(C2)C3=CC(=CC=C3)C(=O)NCC4=CC=CC=C4OC 4.300 46333951;92872341;92872342 SUPERNATURAL:(SN0354361);PUBCHEM:(46333951 92872341 92872342) 1048578 459.229 557 9.284 731128771297395945 731117790466821370 5903 +1 1 0.052 0.052 -534.525 0.995 0.242 35.959 C38H38O13 [M + Na]+ C38H38NaO13+ LGLUNKKVFSUDLD InChI=1S/C38H38O13/c1-18-24(49-27(39)10-8-6-5-7-9-25-19(2)50-38(4,51-25)36(45)46)15-16-26(48-18)21-13-14-23-30(31(21)40)33(42)22-12-11-20-17-37(3,47)35(44)34(43)28(20)29(22)32(23)41/h5-14,18-19,24-26,35,40,44,47H,15-17H2,1-4H3,(H,45,46) Mk844-Mf10 CC1C(CCC(O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC5=C4C(=O)C(C(C5)(C)O)O)O)OC(=O)C=CC=CC=CC6C(OC(O6)(C)C(=O)O)C 3.800 53467840;163021886;76036348;145987558;72197554 COCONUT:(CNP0298589);SUPERNATURAL:(SN0204822);MESH:(72197554);PUBCHEM:(53467840 163021886 76036348 145987558 72197554);LOTUS:(Q77520827 Q105151456);PUBMED 271581254 725.221 557 9.289 731128658709692527 731117790504570110 5904 +1 1 0.164 0.164 -360.666 1.000 1.000 54.573 C34H32N4O3 [M + H]+ C34H33N4O3+ LMJGMRBAYRQRCS InChI=1S/C34H32N4O3/c39-32(35-20-19-22-11-3-1-4-12-22)25-16-8-10-18-28(25)38-33(40)29-21-26-24-15-7-9-17-27(24)36-30(26)31(37(29)34(38)41)23-13-5-2-6-14-23/h2,5-11,13-18,29,31,36H,1,3-4,12,19-21H2,(H,35,39) N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(9),2,4,6-tetraen-13-yl}benzamide C1CCC(=CC1)CCNC(=O)C2=CC=CC=C2N3C(=O)C4CC5=C(C(N4C3=O)C6=CC=CC=C6)NC7=CC=CC=C57 5.600 95373830;95373831;16405680;73256053 COCONUT:(CNP0405910);SUPERNATURAL:(SN0209509);PUBCHEM:(95373830 95373831 16405680 73256053) 3145730 545.256 557 9.291 731128611758653073 731117790542318850 5905 +1 1 0.063 0.063 -356.785 1.000 1.000 130.296 C20H27NO4 [M + H]+ C20H28NO4+ LFYOCZKXTODFDI InChI=1S/C20H27NO4/c1-24-17-8-6-15(13-18(17)25-2)7-9-19(22)21-12-11-20(23)10-4-3-5-16(20)14-21/h6-9,13,16,23H,3-5,10-12,14H2,1-2H3 1-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC 2.700 4366562;6570823;7001833;7965991;162937941;6081403;71964070;1764961 COCONUT:(CNP0208162);SUPERNATURAL:(SN0204420);PUBCHEM:(4366562 6570823 7001833 7965991 162937941 6081403 71964070 1764961) 3145730 346.202 558 9.292 731128824422450808 731117790580067590 5906 +1 1 0.304 0.304 -117.001 1.000 0.681 22.254 C18H17N3O [M + H]+ C18H18N3O+ YPMQLNGCILXOOO InChI=1S/C18H17N3O/c19-15-7-3-1-6-14(15)18(22)21-10-9-13-12-5-2-4-8-16(12)20-17(13)11-21/h1-8,20H,9-11,19H2 (2-Aminophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone C1CN(CC2=C1C3=CC=CC=C3N2)C(=O)C4=CC=CC=C4N 2.900 146161968 PUBCHEM:(146161968) 2 292.145 558 9.293 731128622538014428 731117790622010634 5907 +1 1 0.067 0.067 -597.752 1.000 0.996 23.652 C32H38N2O8 [M + Na]+ C32H38N2NaO8+ CVBMAZKKCSYWQR InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3 Harmonyl COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.261 53486464;154496466;134689651;92209257;92209258;92209259;92209260;518697;123132536;8550;12310903;11757905 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015221);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0056392);MESH:(8550);PUBCHEM:(53486464 154496466 134689651 92209257 92209258 92209259 92209260 518697 123132536 8550 12310903 11757905);COCONUT:(CNP0200666);NORMAN:(NS00008754);CHEBI:(27478);KEGG:(C06541);DSSTox:(DTXSID00859257 DTXSID8020383);LOTUS:(Q5263885);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CVBMAZKKCSYWQR-UHFFFAOYSA-N) 137828237694 601.253 558 9.296 731128612278746781 731117790659759374 5908 +1 1 0.051 0.051 -583.341 1.000 0.940 61.763 C32H38N2O8 [M + H]+ C32H39N2O8+ CVBMAZKKCSYWQR InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3 Harmonyl COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.261 53486464;154496466;134689651;92209257;92209258;92209259;92209260;518697;123132536;8550;12310903;11757905 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015221);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0056392);MESH:(8550);PUBCHEM:(53486464 154496466 134689651 92209257 92209258 92209259 92209260 518697 123132536 8550 12310903 11757905);COCONUT:(CNP0200666);NORMAN:(NS00008754);CHEBI:(27478);KEGG:(C06541);DSSTox:(DTXSID00859257 DTXSID8020383);LOTUS:(Q5263885);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CVBMAZKKCSYWQR-UHFFFAOYSA-N) 137828237694 579.271 558 9.296 731128630486220542 731117790697508114 5909 +1 1 0.078 0.078 -213.858 1.000 1.000 159.705 C22H22O7 [M + H]+ C22H23O7+ ZGLXUQQMLLIKAN InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3 Anthricin COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O 3.611 9978176;6713106;5272811;146029743;71712295;68014649;68307338;2203;72434;101256;332808;332809;345501;456052;117655841;12306683;133565267;11711021;71045228;44368847 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242210);BloodExposome:(332809 2203 345501 71045228 5272811 133565267 72434 101256);SUPERNATURAL:(SN0469726);MESH:(2203 72434 332809 345501);PUBCHEM:(9978176 6713106 5272811 146029743 71712295 68014649 68307338 2203 72434 101256 332808 332809 345501 456052 117655841 12306683 133565267 11711021 71045228 44368847);COCONUT:(CNP0230636);NORMAN:(NS00094526);METACYC:(CPD-8958);PLANTCYC:(CPD-8958);CHEBI:(4429);KEGG:(C10556);DSSTox:(DTXSID30318504 DTXSID701019944 DTXSID70318503 DTXSID90939734);LOTUS:(Q82074230 Q105375309 Q27106380 Q82074227 Q105375297 Q105375308 Q104251924);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ZGLXUQQMLLIKAN-UHFFFAOYSA-N) 137765456254 399.145 558 9.298 731128647590592435 731117790735256854 5910 +1 1 0.129 0.129 -248.327 1.000 1.000 45.926 C16H19NO4 [M + Na]+ C16H19NNaO4+ GVKMKQDOXARLPO InChI=1S/C16H19NO4/c1-3-20-14(18)16(11-8-12-17,15(19)21-4-2)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11H2,1-2H3 1,3-diethyl 2-(2-cyanoethyl)-2-phenylpropanedioate CCOC(=O)C(CCC#N)(C1=CC=CC=C1)C(=O)OCC 2.400 10017046 COCONUT:(CNP0066869);PUBCHEM:(10017046) 2097154 312.121 558 9.298 731128650212032497 731117790777199898 5911 +1 1 0.972 0.972 -95.102 1.000 0.999 136.506 C18H25NO3 [M + H]+ C18H26NO3+ PWLZXPUSJOUTMB InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20) Pipercallosidine CC(C)CNC(=O)C=CCCCCC1=CC2=C(C=C1)OCO2 4.418 5372065;584591 COCONUT:(CNP0274583);CHEBI:(69688);SUPERNATURAL:(SN0296991);PUBCHEM:(5372065 584591);LOTUS:(Q105215894 Q27138030);GNPS:(CCMSLIB00000855537);PUBMED:(null);KNAPSACK:(PWLZXPUSJOUTMB-UHFFFAOYSA-N) 271585394 304.191 558 9.298 731128630872096521 731117790819142942 5912 +1 1 0.512 0.512 -118.959 1.000 1.000 93.505 C22H24O6 [M + H]+ C22H25O6+ DPOGOONVHHNDDP InChI=1S/C22H24O6/c1-2-23-22-17(8-15-4-6-19-21(10-15)28-13-26-19)16(11-24-22)7-14-3-5-18-20(9-14)27-12-25-18/h3-6,9-10,16-17,22H,2,7-8,11-13H2,1H3 5-({4-[(2H-1,3-benzodioxol-5-yl)methyl]-2-ethoxyoxolan-3-yl}methyl)-2H-1,3-benzodioxole CCOC1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 4.300 162953578;162953579;162953580;13939336 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0224395);HMDB:(HMDB0040834);CHEBI:(175908);SUPERNATURAL:(SN0072039);FooDB:(FDB020656);PUBCHEM:(162953578 162953579 162953580 13939336);DSSTox:(DTXSID601140558);LOTUS:(Q104986619 Q104402210 Q104986620 Q104986621);PUBCHEMANNOTATIONDRUG:(null) 138297737258 385.165 558 9.298 731128618960273082 731117790861085986 5913 +1 1 0.084 0.084 -465.303 1.000 0.989 41.344 C32H36N2O9 [M + H]+ C32H37N2O9+ NNFNBOIIPVQUQN InChI=1S/C32H36N2O9/c1-37-18-5-6-19-20-7-8-34-14-17-11-26(43-31(35)16-9-24(38-2)29-25(10-16)41-15-42-29)30(39-3)27(32(36)40-4)21(17)13-23(34)28(20)33-22(19)12-18/h5-6,9-10,12,17,21,23,26-27,30,33H,7-8,11,13-15H2,1-4H3 methyl 6,18-dimethoxy-17-(7-methoxy-2H-1,3-benzodioxole-5-carbonyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC7=C(C(=C6)OC)OCO7 3.900 101297737;101428356;162912479 COCONUT:(CNP0181444);SUPERNATURAL:(SN0250109);PUBCHEM:(101297737 101428356 162912479) 3145730 593.250 558 9.298 731128629332786931 731117790936583466 5915 +1 1 0.080 0.080 -297.794 1.000 0.993 72.085 C29H30N2O7 [M + H]+ C29H31N2O7+ LITRGHQROFIVMH InChI=1S/C29H30N2O7/c1-30(2)18-8-10-19(11-9-18)31-26(17-7-14-22(36-4)24(15-17)38-6)25(28(33)29(31)34)27(32)21-13-12-20(35-3)16-23(21)37-5/h7-16,26,32H,1-6H3 (4E)-5-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione CN(C)C1=CC=C(C=C1)N2C(C(=C(C3=C(C=C(C=C3)OC)OC)O)C(=O)C2=O)C4=CC(=C(C=C4)OC)OC 4.500 108700594 PUBCHEM:(108700594) 2 519.213 558 9.298 731128640024067938 731117790898834726 5914 +1 1 0.220 0.220 -162.250 0.936 0.973 39.067 C18H25N3O5 [M + Na]+ C18H25N3NaO5+ LFUYUYMMQLRWLC InChI=1S/C18H25N3O5/c1-18(2,3)26-17(23)21-8-6-20(7-9-21)16(22)19-11-13-4-5-14-15(10-13)25-12-24-14/h4-5,10H,6-9,11-12H2,1-3H3,(H,19,22) Tert-butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperazine-1-carboxylate CC(C)(C)OC(=O)N1CCN(CC1)C(=O)NCC2=CC3=C(C=C2)OCO3 1.500 41181870 PUBCHEM:(41181870) 2 386.169 558 9.301 731128636060450625 731117791016275250 5917 +1 1 0.370 0.370 -124.997 1.000 0.998 97.994 C16H19NO3 [M + H]+ C16H20NO3+ WHAAPCGHVWVUEX InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) Piperlonguminine CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.122 5320621;24180653;88780278;276752;24763329;24763330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030187);BloodExposome:(5320621);SUPERNATURAL:(SN0410048);MESH:(5320621);FooDB:(FDB002005);PUBCHEM:(5320621 24180653 88780278 276752 24763329 24763330);GNPS:(CCMSLIB00000080181);COCONUT:(CNP0230795);CHEBI:(173942);DSSTox:(DTXSID401021742);LOTUS:(Q15425267 Q105305172 Q104200215 Q105305175);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHAAPCGHVWVUEX-UHFFFAOYSA-N) 138301935742 274.144 558 9.304 731128653085130787 731117791054023990 5918 +1 1 0.099 0.099 -143.401 1.000 1.000 123.245 C14H16O3 [M + H]+ C14H17O3+ OMNGEVNATYFZGG InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3 6-[2-(cyclohexa-1,5-dien-1-yl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one COC1=CC(=O)OC(C1)C=CC2=CCCC=C2 2.300 5281052;441299;57417017 COCONUT:(CNP0050133);NORMAN:(NS00069808);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5281052 441299 57417017);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 103022658 233.118 558 9.306 731128638254071628 731117791142104382 5920 +1 1 0.034 0.034 -396.605 1.000 1.000 117.051 C29H30O7 [M + H]+ C29H31O7+ PFTQIYYJGQWSMC InChI=1S/C29H30O7/c1-33-19-12-17(10-16-4-2-5-18(30)11-16)29-21(13-19)27(31)22(15-36-29)23-14-35-25-8-7-24-20(6-3-9-34-24)26(25)28(23)32/h2,4-5,7-8,11-13,22-23,27-28,30-32H,3,6,9-10,14-15H2,1H3 4-{4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl}-6,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-3-ol COC1=CC(=C2C(=C1)C(C(CO2)C3COC4=C(C3O)C5=C(C=C4)OCCC5)O)CC6=CC(=CC=C6)O 3.800 162835448;162835449;162835450 COCONUT:(CNP0097101);SUPERNATURAL:(SN0284230);PUBCHEM:(162835448 162835449 162835450) 3145730 491.207 558 9.306 731128837273798298 731117791095967034 5919 +1 1 0.936 0.936 -9.327 1.000 0.997 157.348 C22H28O7 [M + H]+ C22H29O7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 405.192 558 9.306 731128648865660863 731117791179853122 5921 +1 1 0.723 0.849 -59.470 1.000 0.997 60.030 C18H11NO4 [M + H]+ C18H12NO4+ MDFFNDBAEOHIDY InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3 Atherospermidine COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2 3.400 77514 COCONUT:(CNP0326598);NORMAN:(NS00113966);CHEBI:(28780);SUPERNATURAL:(SN0222455);KEGG:(C09347);MESH:(77514);PUBCHEM:(77514);DSSTox:(DTXSID40192372);LOTUS:(Q27103894);PUBMED:(null);KNAPSACK:(MDFFNDBAEOHIDY-UHFFFAOYSA-N) 137710797174 306.077 558 9.307 731128640040845164 731117791225990470 5922 +1 4 0.033 0.033 -246.689 0.011 0.002 1.496 C10H15N3O6S [M + K]+ C10H15KN3O6S+ WSHMURRXCVEEAA InChI=1S/C10H15N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h1,6,20H,2-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) Dehydroglutathione C(C=C(C(=O)O)N)C(=O)NC(CS)C(=O)NCC(=O)O -1.700 129716924 MESH:(129716924);PUBCHEM:(129716924);PUBMED:(null) 70 344.033 558 9.308 731128652112052244 731117791309876558 5924 +1 2 0.174 0.174 -178.631 0.345 0.050 148.830 C18H11NO4 [M + Na]+ C18H11NNaO4+ VHZDBQAQWIEXCK InChI=1S/C18H11NO4/c19-9-10-22-18(21)13-7-5-12(6-8-13)17-11-15(20)14-3-1-2-4-16(14)23-17/h1-8,11H,10H2 cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)C(=O)OCC#N 3.101 2817491 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(2817491);PUBMED:(null) 16777282 328.059 558 9.308 731128664866930874 731117791272127818 5923 +1 1 0.112 0.112 -321.325 1.000 0.959 37.877 C20H18N2O4 [M + H]+ C20H19N2O4+ ISEQDRWCZQRMAJ InChI=1S/C20H18N2O4/c1-21(2)14-5-3-13(4-6-14)18-11-19(24)17(20(25)26)12-22(18)15-7-9-16(23)10-8-15/h3-12,23H,1-2H3,(H,25,26) 4-[5-Carboxy-2-[4-(dimethylamino)phenyl]-4-oxopyridin-1-yl]phenolate CN(C)C1=CC=C(C=C1)C2=CC(=O)C(=CN2C3=CC=C(C=C3)O)C(=O)O 3.500 3021983;153797964 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3021983 153797964);DSSTox:(DTXSID20238989) 137506062338 351.134 559 9.309 731128641068449656 731117791385374038 5926 +1 2 0.008 0.008 -253.247 0.261 0.201 17.289 C39H25N7O4 [M + H]+ C39H26N7O4+ SZOZBGPACQPIOI InChI=1S/C39H25N7O4/c40-22-32-31(25-9-6-10-28(19-25)46(49)50)21-34(43-37(32)41)23-13-16-27(17-14-23)42-39(48)30-12-5-4-11-29(30)38-44-33-18-15-26(20-35(33)45-38)36(47)24-7-2-1-3-8-24/h1-21H,(H2,41,43)(H,42,48)(H,44,45) N-[4-[6-amino-5-cyano-4-(3-nitrophenyl)pyridin-2-yl]phenyl]-2-(6-benzoyl-1H-benzimidazol-2-yl)benzamide C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)C4=CC=CC=C4C(=O)NC5=CC=C(C=C5)C6=NC(=C(C(=C6)C7=CC(=CC=C7)[N+](=O)[O-])C#N)N 7.300 135451859;10556265 PUBCHEM:(135451859 10556265) 2 656.204 559 9.309 731128641747926930 731117791423122778 5927 +1 1 0.015 0.015 -164.576 1.000 1.000 73.211 C12H12N2O9 [M + H]+ C12H13N2O9+ ZYIRJQHIDRZHAA InChI=1S/C12H12N2O9/c15-6(12(21)23-14-9(18)3-4-10(14)19)5-11(20)22-13-7(16)1-2-8(13)17/h6,15H,1-5H2 L-Malic acid bis(succinimide-N-yl) ester C1CC(=O)N(C1=O)OC(=O)CC(C(=O)ON2C(=O)CCC2=O)O -2.500 101367937;102300960;89730308 PUBCHEM:(101367937 102300960 89730308) 2 329.062 559 9.310 731128673511391472 731117791590894942 5928 +1 3 -Infinity -Infinity -208.152 0.069 0.041 18.685 C41H25NO6 [M + H]+ C41H26NO6+ VUSYIKPGRPPVEJ InChI=1S/C41H25NO6/c43-37-33-22-20-31(24-35(33)39(45)47-37)42(32-21-23-34-36(25-32)40(46)48-38(34)44)30-18-16-29(17-19-30)41(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-25H 5,5'-(4-Tritylphenylimino)bis(isobenzofuran-1,3-dione) C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=C(C=C4)N(C5=CC6=C(C=C5)C(=O)OC6=O)C7=CC8=C(C=C7)C(=O)OC8=O 8.900 102142177 PUBCHEM:(102142177) 2 628.173 559 9.311 731128655782068297 731117791632837986 5929 +1 1 0.026 0.026 -474.251 1.000 1.000 129.441 C33H42N2O6 [M + H]+ C33H43N2O6+ FYTSDGDSBAQTAV InChI=1S/C33H42N2O6/c1-22(2)40-26-14-10-24(11-15-26)28-20-30(36)34(32(28)38)18-8-6-5-7-9-19-35-31(37)21-29(33(35)39)25-12-16-27(17-13-25)41-23(3)4/h10-17,22-23,28-29H,5-9,18-21H2,1-4H3 1,1'-(1,7-Heptanediyl)bis(3-(4-(1-methylethoxy)phenyl)-2,5-pyrrolidinedione) CC(C)OC1=CC=C(C=C1)C2CC(=O)N(C2=O)CCCCCCCN3C(=O)CC(C3=O)C4=CC=C(C=C4)OC(C)C 5.000 3087710 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3087710);DSSTox:(DTXSID60921848) 137506062338 563.313 559 9.311 731128687251931454 731117791674781030 5930 +1 1 0.531 0.675 -205.263 1.000 1.000 79.451 C16H19NO4 [M + H]+ C16H20NO4+ JJAUBODXTTWHQD InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3 2.400 11426270;72957035;71461441 COCONUT:(CNP0177996);SUPERNATURAL:(SN0166800);PUBCHEM:(11426270 72957035 71461441);LOTUS:(Q105129502 Q105129500);PUBMED:(null) 271581250 290.139 559 9.313 731128856433379193 731117791716724074 5931 +1 2 0.020 0.020 -269.250 0.381 0.377 10.040 C19H14N4O4 [M + K]+ C19H14KN4O4+ JSSSSIRXRJUGAL InChI=1S/C19H14N4O4/c24-22(25)16-11-12-17(18(13-16)23(26)27)20-21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,20H Benzophenone (2,4-dinitrophenyl)hydrazone C1=CC=C(C=C1)C(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C3=CC=CC=C3 5.086 221492 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(221492);DSSTox:(DTXSID70278113);PUBMED:(null) 137506062402 401.064 559 9.316 731128644876877737 731117791871913338 5935 +1 5 0.024 0.024 -283.586 0.014 0.015 60.562 C17H18N4O5 [M + Na]+ C17H18N4NaO5+ PJTRUXHYQYQMTG InChI=1S/C17H18N4O5/c1-3-18(13-5-9-15(10-6-13)20(23)24)17(22)19(4-2)14-7-11-16(12-8-14)21(25)26/h5-12H,3-4H2,1-2H3 1,3-Diethyl-1,3-bis(4-nitrophenyl)urea CCN(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)N(CC)C2=CC=C(C=C2)[N+](=O)[O-] 3.200 77453 NORMAN:(NS00030396);PUBCHEM:(77453);DSSTox:(DTXSID90191779) 137439215618 381.119 559 9.316 731128664497832110 731117791834164598 5934 +1 1 0.207 0.207 -143.972 0.514 0.500 101.127 C16H14O6 [M + H]+ C16H15O6+ FDXIVRQIMPXJGE InChI=1S/C16H14O6/c17-13-7-3-1-5-11(13)15(19)21-9-10-22-16(20)12-6-2-4-8-14(12)18/h1-8,17-18H,9-10H2 Ethylene disalicylate C1=CC=C(C(=C1)C(=O)OCCOC(=O)C2=CC=CC=C2O)O 2.313 88413 NORMAN:(NS00026551);PUBCHEM:(88413);DSSTox:(DTXSID30174061) 137439215618 303.087 559 9.316 731128663289872540 731117791909662078 5936 +1 3 0.002 0.002 -239.698 0.025 0.101 59.228 C13H23N3O5S2 [M + H]+ C13H24N3O5S2+ LQURFEHDMNZZEV InChI=1S/C13H23N3O5S2/c1-4-5-10-22(17,18)15-6-8-16(9-7-15)23(19,20)13-11(2)14-21-12(13)3/h4-10H2,1-3H3 4-(4-Butylsulfonylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1,2-oxazole CCCCS(=O)(=O)N1CCN(CC1)S(=O)(=O)C2=C(ON=C2C)C 0.600 110328640 PUBCHEM:(110328640) 2 366.116 559 9.317 731128649792602088 731117791993548166 5938 +1 1 0.275 0.275 -218.750 1.000 0.988 95.700 C18H18O8 [M + H]+ C18H19O8+ ASAWUXMEXFAFMU InChI=1S/C18H18O8/c1-9(19)23-13-12-14(25-12)16-18(26-16,15(13)24-10(2)20)8-22-17(21)11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3 Crotepoxide CC(=O)OC1C2C(O2)C3C(C1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4 0.800 163083588;163083589;163083590;163083591;5317437;98511695;98511696;98511697;98511698;3036937;10428704;11111226;11439855;161314;494082;133550420 COCONUT:(CNP0392535);SUPERNATURAL:(SN0013843);MESH:(161314);PUBCHEM:(163083588 163083589 163083590 163083591 5317437 98511695 98511696 98511697 98511698 3036937 10428704 11111226 11439855 161314 494082 133550420);DSSTox:(DTXSID201318179);LOTUS:(Q110077513 Q104394295);PUBMED:(null);KNAPSACK:(ASAWUXMEXFAFMU-UHFFFAOYSA-N) 137710534742 363.108 559 9.317 731128643090104221 731117792035491210 5939 +1 1 0.014 0.014 -294.605 1.000 1.000 89.329 C14H18N4O7S [M - H2O + Na]+ C14H16N4NaO6S+ BBJNKITZVYIPHJ InChI=1S/C14H18N4O7S/c1-8(2)7-15-11(19)14(22)18-26(24,25)10-5-3-9(4-6-10)16-12(20)13(21)17-23/h3-6,8,23H,7H2,1-2H3,(H,15,19)(H,16,20)(H,17,21)(H,18,22) N-((4-(((Hydroxyamino)oxoacetyl)amino)phenyl)sulfonyl)-N'-(2-methylpropyl)ethanediamide CC(C)CNC(=O)C(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C(=O)NO 0.700 3067507 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3067507);DSSTox:(DTXSID901002143) 137506062338 391.068 559 9.318 731128677214961949 731117792073239950 5940 +1 1 0.897 0.954 -19.261 0.999 0.997 39.007 C14H10O4 [M + H]+ C14H11O4+ OUANAAHOQVMJCH InChI=1S/C14H10O4/c15-13(16)10-6-8-12(9-7-10)18-14(17)11-4-2-1-3-5-11/h1-9H,(H,15,16) C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)O 2.836 5072678;119979 COCONUT:(CNP0460894);SUPERNATURAL:(SN0275243);PUBCHEM:(5072678 119979);DSSTox:(DTXSID5067396);PUBMED 137442099266 243.065 559 9.318 731128659653410938 731117792110988690 5941 +1 1 0.104 0.104 -334.434 0.993 0.951 44.920 C20H25NO8 [M + H]+ C20H26NO8+ LRXKGKMIXXSWGY InChI=1S/C20H25NO8/c1-11(23)21-15-16(25)13(9-5-8-12-6-3-2-4-7-12)18(20(27)28)29-19(15)17(26)14(24)10-22/h2-8,14-17,19,22,24-26H,9-10H2,1H3,(H,21,23)(H,27,28) 5-(Acetylamino)-2,6-Anhydro-3,5-Dideoxy-3-[(2e)-3-Phenylprop-2-En-1-Yl]-D-Glycero-L-Altro-Non-2-Enonic Acid CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CC=CC2=CC=CC=C2)O -0.400 50912832;137347872;139033308 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(50912832 137347872 139033308) 16777218 408.166 559 9.318 731128654980956206 731117792152931734 5942 +1 1 0.499 0.499 -201.526 1.000 1.000 84.227 C18H18O8 [M + Na]+ C18H18NaO8+ ASAWUXMEXFAFMU InChI=1S/C18H18O8/c1-9(19)23-13-12-14(25-12)16-18(26-16,15(13)24-10(2)20)8-22-17(21)11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3 Crotepoxide CC(=O)OC1C2C(O2)C3C(C1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4 0.800 163083588;163083589;163083590;163083591;5317437;98511695;98511696;98511697;98511698;3036937;10428704;11111226;11439855;161314;494082;133550420 COCONUT:(CNP0392535);SUPERNATURAL:(SN0013843);MESH:(161314);PUBCHEM:(163083588 163083589 163083590 163083591 5317437 98511695 98511696 98511697 98511698 3036937 10428704 11111226 11439855 161314 494082 133550420);DSSTox:(DTXSID201318179);LOTUS:(Q110077513 Q104394295);PUBMED:(null);KNAPSACK:(ASAWUXMEXFAFMU-UHFFFAOYSA-N) 137710534742 385.090 559 9.319 731128648928575433 731117792190680474 5943 +1 1 0.111 0.111 -239.048 1.000 0.323 99.093 C18H18O8 [M + H3N + H]+ C18H22NO8+ ASAWUXMEXFAFMU InChI=1S/C18H18O8/c1-9(19)23-13-12-14(25-12)16-18(26-16,15(13)24-10(2)20)8-22-17(21)11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3 Crotepoxide CC(=O)OC1C2C(O2)C3C(C1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4 0.800 163083588;163083589;163083590;163083591;5317437;98511695;98511696;98511697;98511698;3036937;10428704;11111226;11439855;161314;494082;133550420 COCONUT:(CNP0392535);SUPERNATURAL:(SN0013843);MESH:(161314);PUBCHEM:(163083588 163083589 163083590 163083591 5317437 98511695 98511696 98511697 98511698 3036937 10428704 11111226 11439855 161314 494082 133550420);DSSTox:(DTXSID201318179);LOTUS:(Q110077513 Q104394295);PUBMED:(null);KNAPSACK:(ASAWUXMEXFAFMU-UHFFFAOYSA-N) 137710534742 380.135 559 9.319 731128651050893309 731117792232623518 5944 +1 4 0.029 0.029 -606.810 0.013 0.993 109.070 C20H13F3N2O3 [M + H]+ C20H14F3N2O3+ NIKFSQLFXPULQA InChI=1S/C20H13F3N2O3/c1-27-14-7-8-15-16(9-14)28-19(20(21,22)23)17(18(15)26)12-10-24-25(11-12)13-5-3-2-4-6-13/h2-11H,1H3 7-methoxy-3-(1-phenyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)-4H-chromen-4-one COC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)C3=CN(N=C3)C4=CC=CC=C4 4.000 1315236 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(1315236) 67108866 387.096 559 9.320 731128670541824207 731117792270372258 5945 +1 1 0.137 0.137 -170.409 1.000 0.983 60.996 C21H26O6 [M + Na]+ C21H26NaO6+ QSAZVJIMALTOBR InChI=1S/C21H26O6/c1-22-16-7-12(8-17(23-2)20(16)26-5)14-11-15(14)13-9-18(24-3)21(27-6)19(10-13)25-4/h7-10,14-15H,11H2,1-6H3 1alpha,2beta-Bis(3,4,5-trimethoxyphenyl)cyclopropane COC1=CC(=CC(=C1OC)OC)C2CC2C3=CC(=C(C(=C3)OC)OC)OC 3.900 101484695 PUBCHEM:(101484695) 2 397.163 559 9.321 731128674568356092 731117792308120998 5946 +1 1 0.170 0.170 -223.998 1.000 1.000 44.654 C19H26N2O5 [M + H]+ C19H27N2O5+ VPVQIUJYCHJNHO InChI=1S/C19H26N2O5/c1-24-19-15-3-2-4-16(19)14-18(23)21-7-11-25-9-5-20(17(22)13-15)6-10-26-12-8-21/h2-4H,5-14H2,1H3 22-Methoxy-14,19-dioxa-1,11-diazatricyclo[9.5.5.14,8]docosa-4(22),5,7-triene-2,10-dione COC1=C2CC(=O)N3CCOCCN(CCOCC3)C(=O)CC1=CC=C2 -0.100 10428725 PUBCHEM:(10428725) 2 363.192 559 9.323 731128656755146839 731117792345869738 5947 +1 1 0.619 0.619 -172.792 1.000 1.000 138.194 C17H19NO4 [M + H]+ C17H20NO4+ JKSXODVEENISMT InChI=1S/C17H19NO4/c1-20-14-11-16-15(21-12-22-16)10-13(14)6-2-3-7-17(19)18-8-4-5-9-18/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3 5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCC3)OCO2 2.700 162901172 COCONUT:(CNP0169251);SUPERNATURAL:(SN0168068);PUBCHEM:(162901172);LOTUS:(Q104254359) 271581186 302.139 559 9.325 731128694977839554 731117792387812782 5948 +1 1 0.085 0.085 -197.959 0.989 0.873 41.953 C22H18N2O3 [M + H]+ C22H19N2O3+ JKIXCSUXAIFXDE InChI=1S/C22H18N2O3/c25-20-14-8-7-13-18(20)23-22(27)19(15-16-9-3-1-4-10-16)24-21(26)17-11-5-2-6-12-17/h1-15,25H,(H,23,27)(H,24,26) N-[(Z)-3-(2-hydroxyanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide C1=CC=C(C=C1)C=C(C(=O)NC2=CC=CC=C2O)NC(=O)C3=CC=CC=C3 3.945 1935718;1311535;2930307 PUBCHEM:(1935718 1311535 2930307);DSSTox:(DTXSID401333472);PUBMED 137438953538 359.139 560 9.330 731128694482911671 731117792425561522 5949 +1 2 0.066 0.066 -247.367 0.110 0.201 17.715 C22H28O6 [M + K]+ C22H28KO6+ YPPQLGPCXICENU InChI=1S/C22H28O6/c1-9-15(25-7)18(23)20-13(5)11(3)17-12(4)14(6)21(28-22(17)27-20)19(24)16(10-2)26-8/h9-10,20-21H,1-8H3 Biscopyran CC=C(C(=O)C1C(=C(C2=C(O1)OC(C(=C2C)C)C(=O)C(=CC)OC)C)C)OC 2.800 139585310;11463380;72971302 COCONUT:(CNP0103189);SUPERNATURAL:(SN0456875);MESH:(11463380);PUBCHEM:(139585310 11463380 72971302);LOTUS:(Q77420014);PUBMED:(null);KNAPSACK:(YPPQLGPCXICENU-UHFFFAOYSA-N) 271581270 427.153 560 9.330 731128660714569862 731117792467504566 5950 +1 1 0.454 0.636 -96.608 1.000 0.500 212.949 C22H28O6 [M + H3N + H]+ C22H32NO6+ XEDYWOVSWKYCOS InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3 4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-methoxyphenol CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 154497799;154497855;14015414;14015416;14015417;102446654;162941216;162941217;162941218 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0211591);HMDB:(HMDB0033539);CHEBI:(175946);SUPERNATURAL:(SN0427728);FooDB:(FDB011601);PUBCHEM:(154497799 154497855 14015414 14015416 14015417 102446654 162941216 162941217 162941218);DSSTox:(DTXSID101112499 DTXSID901317584);LOTUS:(Q105326292 Q105326291 Q105326295 Q110198716 Q105326293);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(XEDYWOVSWKYCOS-UHFFFAOYSA-N) 138297737274 406.223 560 9.330 731128689017733450 731117792547196350 5952 +1 1 0.185 0.200 -166.802 1.000 0.991 34.311 C22H28O6 [M + Na]+ C22H28NaO6+ AYWPHVUFQNWITL InChI=1S/C22H28O6/c1-24-18-7-5-14(10-20(18)26-3)9-16-13-28-22(17(16)12-23)15-6-8-19(25-2)21(11-15)27-4/h5-8,10-11,16-17,22-23H,9,12-13H2,1-4H3 Lariciresinol Dimethylether COC1=C(C=C(C=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC)OC)OC 3.100 101187857;14237703;144982087;181325 COCONUT:(CNP0303070);SUPERNATURAL:(SN0019075);PUBCHEM:(101187857 14237703 144982087 181325);DSSTox:(DTXSID40217892);LOTUS:(Q103816562 Q72487214);PUBMED:(null);KNAPSACK:(AYWPHVUFQNWITL-UHFFFAOYSA-N) 137710534738 411.179 560 9.331 731128696894636525 731117792589139394 5953 +1 1 0.136 0.136 -404.311 1.000 1.000 187.065 C24H35NO6 [M + H]+ C24H36NO6+ VOXUPDHYBHIXPH InChI=1S/C24H35NO6/c1-11(26)31-19-17-21-24(15(29-4)6-7-22(2,10-25-21)20(19)24)13-8-12-14(28-3)9-23(17,30-5)16(13)18(12)27/h10,12-21,27H,6-9H2,1-5H3 Peregrinine CC(=O)OC1C2C3C4(C1C(CCC4OC)(C=N3)C)C5CC6C(CC2(C5C6O)OC)OC 0.400 163106323;163106324;101929537 COCONUT:(CNP0426291);SUPERNATURAL:(SN0396175);PUBCHEM:(163106323 163106324 101929537);LOTUS:(Q105290517);KNAPSACK:(VOXUPDHYBHIXPH-UHFFFAOYSA-N) 271581202 434.255 560 9.331 731128666968277188 731117792673025482 5955 +1 1 0.045 0.045 -319.306 1.000 1.000 220.816 C23H33NO2 [M + H]+ C23H34NO2+ BADPUGUHZNXNLE InChI=1S/C23H33NO2/c1-2-3-4-5-6-8-12-20(13-9-7-10-16-23(25)26)17-21-14-11-15-22(18-21)19-24/h10-11,14-16,18,20H,2-9,12-13,17H2,1H3,(H,25,26) 7-[(3-cyanophenyl)methyl]pentadec-2-enoic acid CCCCCCCCC(CCCC=CC(=O)O)CC1=CC(=CC=C1)C#N 7.900 162856935;162856936;162856937 COCONUT:(CNP0119814);SUPERNATURAL:(SN0020045);PUBCHEM:(162856935 162856936 162856937) 3145730 356.259 560 9.331 731128675843424530 731117792635276742 5954 +1 1 0.483 0.483 -95.385 1.000 0.999 245.137 C22H28O6 [M + H]+ C22H29O6+ INGQOQQCQKLKSZ InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3 4-{2-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]propyl}-2,6-dimethoxyphenol CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC 4.800 101173826;163188160;163195114;162900785;162900786 COCONUT:(CNP0168813);SUPERNATURAL:(SN0150136);PUBCHEM:(101173826 163188160 163195114 162900785 162900786);LOTUS:(Q105116191 Q105116193) 271581186 389.197 560 9.332 731128700505932335 731117792719162830 5956 +1 1 0.157 0.157 -220.698 1.000 0.999 103.178 C15H13NO4 [M + H]+ C15H14NO4+ QAGZWYKACUOXOW InChI=1S/C15H13NO4/c16-14(17)12-6-1-2-7-13(12)20-9-10-4-3-5-11(8-10)15(18)19/h1-8H,9H2,(H2,16,17)(H,18,19) 3-(2-Carbamoylphenoxymethyl)benzoic acid C1=CC=C(C(=C1)C(=O)N)OCC2=CC(=CC=C2)C(=O)O 1.800 24691110 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(24691110) 67108866 272.092 560 9.333 731128704033342054 731117792756911570 5957 +1 1 0.741 0.863 -60.653 1.000 1.000 214.079 C22H28O6 [M - H2O + H]+ C22H27O5+ AGYZMBXYRZJNNA InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3 4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C 4.000 163044947;163044948;76317427;131751451 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0326872);HMDB:(HMDB0033540);CHEBI:(175947);SUPERNATURAL:(SN0005371);FooDB:(FDB011600);PUBCHEM:(163044947 163044948 76317427 131751451);LOTUS:(Q104912107 Q110198717);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783850 371.186 560 9.333 731128682092937512 731117792798854614 5958 +1 1 0.577 0.827 -77.535 1.000 1.000 272.407 C12H16O3 [M + H]+ C12H17O3+ RKFAZBXYICVSKP InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 A-Asarone CC=CC1=CC(=C(C=C1OC)OC)OC 2.792 5281758;636822;17903 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0031469 HMDB0246912);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(636822 5281758 17903);SUPERNATURAL:(SN0327662);HSDB:(2883-98-9);MESH:(17903 636822 5281758);FooDB:(FDB008006);PUBCHEM:(5281758 636822 17903);COCONUT:(CNP0204500);NORMAN:(NS00018012 NS00076210);CHEBI:(10353 68146 78308 78309);KEGG:(C10430 C17846);DSSTox:(DTXSID00871878 DTXSID20197784 DTXSID601020057);LOTUS:(Q105238396 Q27089385 Q419658);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(RKFAZBXYICVSKP-UHFFFAOYSA-N) 138503521150 209.118 560 9.335 731128671531679962 731117792836603354 5959 +1 1 0.022 0.022 -461.738 1.000 1.000 163.141 C29H31NO9 [M + H]+ C29H32NO9+ ZRHSUECVJCDPQJ InChI=1S/C29H31NO9/c1-34-24-10-17-6-7-30(15-19(17)12-25(24)35-2)16-20-13-22(31)28(33)29(39-20)21(14-27(32)36-3)18-4-5-23-26(11-18)38-9-8-37-23/h4-5,10-13,21,33H,6-9,14-16H2,1-3H3 methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-3-hydroxy-4-oxo-4H-pyran-2-yl}propanoate COC1=C(C=C2CN(CCC2=C1)CC3=CC(=O)C(=C(O3)C(CC(=O)OC)C4=CC5=C(C=C4)OCCO5)O)OC 2.600 125123380;125123381;121542015 COCONUT:(CNP0410839);SUPERNATURAL:(SN0478207);PUBCHEM:(125123380 125123381 121542015) 3145730 538.208 560 9.335 731128847050721012 731117792878546398 5960 +1 1 0.044 0.044 -676.925 0.998 0.967 48.472 C36H45N3O10 [M + H]+ C36H46N3O10+ PJPXQGSKZGSJNW InChI=1S/C36H45N3O10/c1-3-38-27(34-25(7-8-26(34)36(44)45)21-10-11-39-33(37)15-21)18-47-32-14-22(13-31(46-2)35(32)43)29-17-23(41)16-24(49-29)6-4-20-5-9-28(42)30(12-20)48-19-40/h5,7-15,23-27,29,34,38,40-43H,3-4,6,16-19H2,1-2H3,(H2,37,39)(H,44,45) 4-(2-aminopyridin-4-yl)-5-[1-(ethylazaniumyl)-2-[2-hydroxy-5-(4-hydroxy-6-{2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl}oxan-2-yl)-3-methoxyphenoxy]ethyl]cyclopent-2-ene-1-carboxylate CCNC(COC1=CC(=CC(=C1O)OC)C2CC(CC(O2)CCC3=CC(=C(C=C3)O)OCO)O)C4C(C=CC4C(=O)O)C5=CC(=NC=C5)N 0.900 162887444;162887445;162887446 COCONUT:(CNP0154062);SUPERNATURAL:(SN0287186);PUBCHEM:(162887444 162887445 162887446) 3145730 680.318 560 9.335 731128711587283625 731117792920489442 5961 +1 2 0.032 0.032 -460.997 0.037 0.492 50.205 C34H38N2O10 [M + H3N + H]+ C34H42N3O10+ ACSFIAACPMCYMR InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3 1-[3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O 2.900 14782642 COCONUT:(CNP0189294);SUPERNATURAL:(SN0002058);PUBCHEM:(14782642);LOTUS:(Q111255248 Q104085080 Q104909265);PUBMED:(null) 271581250 652.287 560 9.335 731128848187377419 731117792962432486 5962 +1 1 0.137 0.137 -340.800 0.866 0.005 9.630 C29H39N5O9S2 [M + Na]+ C29H39N5NaO9S2+ FUIQPFOXKWIACS InChI=1S/C29H39N5O9S2/c1-20(36)30-19-44-17-25(31-26(37)24(16-35)32-28(39)43-29(2,3)4)27(38)42-14-15-45(40,41)18-21-10-12-23(13-11-21)34-33-22-8-6-5-7-9-22/h5-13,24-25,35H,14-19H2,1-4H3,(H,30,36)(H,31,37)(H,32,39) Boc-DL-Ser-DL-Cys(Acm)-Unk CC(=O)NCSCC(C(=O)OCCS(=O)(=O)CC1=CC=C(C=C1)N=NC2=CC=CC=C2)NC(=O)C(CO)NC(=O)OC(C)(C)C 2.300 12932210;12932212 NORMAN:(NS00058706);PUBCHEM:(12932210 12932212);DSSTox:(DTXSID801101758) 137439215618 688.206 560 9.336 731128686522122555 731117793000181226 5963 +1 1 0.133 0.133 -389.003 1.000 1.000 95.653 C34H38N2O10 [M + H]+ C34H39N2O10+ ACSFIAACPMCYMR InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3 1-[3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O 2.900 14782642 COCONUT:(CNP0189294);SUPERNATURAL:(SN0002058);PUBCHEM:(14782642);LOTUS:(Q111255248 Q104085080 Q104909265);PUBMED:(null) 271581250 635.261 560 9.336 731128691676922215 731117793042124270 5964 +1 1 0.239 0.371 -199.344 1.000 0.999 112.693 C24H24O8 [M + H]+ C24H25O8+ VQXYWNMNFIVUBJ InChI=1S/C24H24O8/c1-13(2)8-9-29-18-11-17(26-3)19-20(25)24(28-5)21(32-23(19)22(18)27-4)14-6-7-15-16(10-14)31-12-30-15/h6-8,10-11H,9,12H2,1-5H3 3,5,8-Trimethoxy-3',4'-Methylenedioxy-7-Prenyloxyflavone CC(=CCOC1=C(C2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)OC)OC)C 4.600 13942547 COCONUT:(CNP0283696);LIPIDMAPS:(LMPK12113228);SUPERNATURAL:(SN0397730);PUBCHEM:(13942547);LOTUS:(Q105291598);KNAPSACK:(VQXYWNMNFIVUBJ-UHFFFAOYSA-N) 2419064850 441.155 560 9.336 731128696122884557 731117793079873010 5965 +1 1 0.251 0.251 -294.644 1.000 1.000 42.194 C34H38N2O10 [M + Na]+ C34H38N2NaO10+ ACSFIAACPMCYMR InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3 1-[3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O 2.900 14782642 COCONUT:(CNP0189294);SUPERNATURAL:(SN0002058);PUBCHEM:(14782642);LOTUS:(Q111255248 Q104085080 Q104909265);PUBMED:(null) 271581250 657.242 560 9.337 731128692805190002 731117793117621750 5966 +1 1 0.206 0.206 -198.917 0.892 0.003 9.348 C36H30N10O2 [M + K]+ C36H30KN10O2+ XFQBHZQLHGRVMI InChI=1S/C36H30N10O2/c37-33-41-31(42-34(38)45-33)27-15-11-25(12-16-27)29(47)19-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)20-30(48)26-13-17-28(18-14-26)32-43-35(39)46-36(40)44-32/h1-18H,19-20H2,(H4,37,38,41,42,45)(H4,39,40,43,44,46) 1-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[(E)-2-[4-[2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]ethenyl]phenyl]ethanone C1=CC(=CC=C1CC(=O)C2=CC=C(C=C2)C3=NC(=NC(=N3)N)N)C=CC4=CC=C(C=C4)CC(=O)C5=CC=C(C=C5)C6=NC(=NC(=N6)N)N 4.800 165008639 PUBCHEM:(165008639) 2 673.216 560 9.337 731128692989739397 731117793155370490 5967 +1 1 0.775 0.775 -57.382 1.000 0.999 67.156 C14H14N2O4 [M + H]+ C14H15N2O4+ KPVXYUHTUQEQNN InChI=1S/C14H14N2O4/c17-13(6-5-11-3-1-7-19-11)16-10-14(18)15-9-12-4-2-8-20-12/h1-8H,9-10H2,(H,15,18)(H,16,17) (E)-3-(furan-2-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide C1=COC(=C1)CNC(=O)CNC(=O)C=CC2=CC=CO2 0.700 9079077 PUBCHEM:(9079077) 2 275.103 560 9.338 731128697074991608 731117793193119230 5968 +1 1 0.066 0.066 -204.884 1.000 1.000 77.572 C22H20N2O4 [M + H]+ C22H21N2O4+ JRZCFDYNUTXOCW InChI=1S/C22H20N2O4/c1-27-19-9-5-3-7-17(19)23-21(25)15-11-13-16(14-12-15)22(26)24-18-8-4-6-10-20(18)28-2/h3-14H,1-2H3,(H,23,25)(H,24,26) N,N'-Bis(o-methoxyphenyl)terephthalamide COC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3OC 3.964 142075 SUPERNATURAL:(SN0173612);PUBCHEM:(142075);DSSTox:(DTXSID50957691) 137440002050 377.150 560 9.340 731128779409179926 731117793230867970 5969 +1 1 0.120 0.120 -301.415 1.000 0.999 12.798 C17H19NO5 [M + Na]+ C17H19NNaO5+ ZRDDDACGJBIKQG InChI=1S/C17H19NO5/c1-2-21-17(20)18-11-12-22-14-7-9-16(10-8-14)23-15-5-3-13(19)4-6-15/h3-10,19H,2,11-12H2,1H3,(H,18,20) Ethyl-[2-[p-(p-hydroxyphenoxy)phenoxy]ethyl]-carbamate CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=C(C=C2)O 3.083 129829018 NORMAN:(NS00067369);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(129829018);DSSTox:(DTXSID701028692);PUBCHEMANNOTATIONDRUG:(null) 137539878914 340.116 560 9.341 731128714426827466 731117793268616710 5970 +1 1 0.104 0.104 -158.233 1.000 0.497 65.913 C14H17NO2 [M + H]+ C14H18NO2+ WVZSZJNNQOOXKG InChI=1S/C14H17NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h2-7,12H,1,8-11H2 1-[(E)-3-cyclohexa-2,5-dien-1-ylprop-2-enoyl]piperidin-4-one C1CN(CCC1=O)C(=O)C=CC2C=CCC=C2 1.300 145823012 PUBCHEM:(145823012) 2 232.134 561 9.342 731128696508760547 731117793310559754 5971 +1 1 0.627 0.627 -113.276 0.933 0.847 36.989 C15H13NO [M + H]+ C15H14NO+ CFFNONNRYUKBAC InChI=1S/C15H13NO/c17-15(11-6-2-1-3-7-11)16-14-10-12-8-4-5-9-13(12)14/h1-9,14H,10H2,(H,16,17) N-{bicyclo[4.2.0]octa-1,3,5-trien-7-yl}benzamide C1C(C2=CC=CC=C21)NC(=O)C3=CC=CC=C3 2.300 7055855;7055856;2753033 COCONUT:(CNP0026084);PUBCHEM:(7055855 7055856 2753033) 2097154 224.107 561 9.342 731128779933467937 731117793348308494 5972 +1 1 0.231 0.231 -256.783 1.000 1.000 128.699 C17H19NO5 [M + H]+ C17H20NO5+ VABYUUZNAVQNPG InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 Piplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O 2.100 637858;643764;442653 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030341);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637858);SUPERNATURAL:(SN0384788);MESH:(637858);PUBCHEM:(637858 643764 442653);GNPS:(CCMSLIB00000085410);COCONUT:(CNP0375642);CHEBI:(8241 92424);KEGG:(C10166);DSSTox:(DTXSID801029762);LOTUS:(Q7197361 Q27164161 Q105282615);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VABYUUZNAVQNPG-UHFFFAOYSA-N) 137832173950 318.134 561 9.342 731128693035876744 731117793386057234 5973 +1 1 0.039 0.039 -283.128 1.000 0.977 52.996 C22H22N2O4 [M - H2O + H]+ C22H21N2O3+ QGHYCDSDHJNMOE InChI=1S/C22H22N2O4/c1-3-16-7-4-6-15(2)22(16)23-21(25)13-11-19-10-12-20(28-19)17-8-5-9-18(14-17)24(26)27/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,25) N-(2-Ethyl-6-methylphenyl)-3-(5-(3-nitrophenyl)furan-2-yl)propanamide CCC1=CC=CC(=C1NC(=O)CCC2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-])C 4.700 24208990 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(24208990) 67108866 361.155 561 9.342 731128705916584573 731117793428000278 5974 +1 1 0.146 0.146 -170.148 0.991 0.534 66.589 C13H11NO2 [M + H]+ C13H12NO2+ FYKNTVQRXPNYDG InChI=1S/C13H11NO2/c15-10-12-7-4-8-14(12)9-13(16)11-5-2-1-3-6-11/h1-8,10H,9H2 1-(2-Oxo-2-phenylethyl)-1H-pyrrole-2-carbaldehyde C1=CC=C(C=C1)C(=O)CN2C=CC=C2C=O 2.000 124203213 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(124203213) 67108866 214.087 561 9.343 731128848912992032 731117793465749018 5975 +1 1 0.539 0.539 -123.685 1.000 1.000 198.289 C12H12O4 [M + H]+ C12H13O4+ KVRKWGMQOATVAE InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3 7,8-dimethoxy-4-methyl-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2OC)OC 1.800 390797 COCONUT:(CNP0345179);PUBCHEM:(390797);PUBMED:(null) 2097218 221.081 561 9.344 731128713470526143 731117793545440802 5977 +1 1 0.339 0.339 -201.677 0.998 0.617 34.608 C22H22N2O4 [M - H2O + Na]+ C22H20N2NaO3+ WKZCLVUWGOTILL InChI=1S/C22H22N2O4/c1-3-5-19(25)23-13-7-9-15-17(11-13)22(28)18-12-14(24-20(26)6-4-2)8-10-16(18)21(15)27/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26) 2,7-Bis(butyramido)anthraquinone CCCC(=O)NC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)CCC 2.900 44243462 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44243462);PUBMED:(null) 16777282 383.137 561 9.344 731128697108546051 731117793583189542 5978 +1 3 0.289 0.475 -148.766 0.101 0.004 64.084 C24H22N2O4 [M + Na]+ C24H22N2NaO4+ ZKAVXQOZZXRJGL InChI=1S/C24H22N2O4/c1-16-6-5-7-19(14-16)25-24(29)21-8-3-4-9-22(21)26-23(28)15-30-20-12-10-18(11-13-20)17(2)27/h3-14H,15H2,1-2H3,(H,25,29)(H,26,28) 2-[2-(4-acetylphenoxy)acetamido]-N-(3-methylphenyl)benzamide CC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2NC(=O)COC3=CC=C(C=C3)C(=O)C 4.200 8225170 COCONUT:(CNP0296004);SUPERNATURAL:(SN0472498);PUBCHEM:(8225170) 3145730 425.148 561 9.344 731128700673704510 731117793662881326 5980 +1 1 0.098 0.098 -327.934 0.996 0.981 38.225 C17H21NO4 [M + Na]+ C17H21NNaO4+ LBSHOIJBDGHOHR InChI=1S/C17H21NO4/c1-7-8-18-17(19)12(3)11(2)13-9-14(20-4)16(22-6)15(10-13)21-5/h1,9-10H,8H2,2-6H3,(H,18,19) 2-methyl-N-prop-2-ynyl-3-(3,4,5-trimethoxyphenyl)but-2-enamide CC(=C(C)C(=O)NCC#C)C1=CC(=C(C(=C1)OC)OC)OC 2.700 101991742;3033184;43309 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(101991742 3033184 43309);PUBMED:(null) 67108930 326.137 561 9.344 731128851819644727 731117793620938282 5979 +1 1 0.302 0.324 -203.905 1.000 1.000 142.238 C13H23NO2 [M + H]+ C13H24NO2+ UFLXKQBCEYNCDU InChI=1S/C13H23NO2/c1-9(2)11(15)16-10-7-12(3,4)14-13(5,6)8-10/h10,14H,1,7-8H2,2-6H3 (2,2,6,6-Tetramethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate CC(=C)C(=O)OC1CC(NC(C1)(C)C)(C)C 2.400 154612058;9815965 NORMAN:(NS00029137);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(154612058 9815965);DSSTox:(DTXSID70185474) 137506324482 226.181 561 9.345 731128693384003998 731117793700630066 5981 +1 1 0.348 0.348 -312.691 1.000 1.000 70.166 C17H21NO4 [M + H]+ C17H22NO4+ SXMGPVCNUOXFBE InChI=1S/C17H21NO4/c1-20-14-11-16-15(21-12-22-16)10-13(14)6-2-3-7-17(19)18-8-4-5-9-18/h3,7,10-11H,2,4-6,8-9,12H2,1H3 5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)pent-2-en-1-one COC1=CC2=C(C=C1CCC=CC(=O)N3CCCC3)OCO2 2.700 21635767;73817305 COCONUT:(CNP0214236);SUPERNATURAL:(SN0357933);PUBCHEM:(21635767 73817305);LOTUS:(Q105263195 Q105263193) 271581186 304.155 561 9.346 731128693937652129 731117793742573110 5982 +1 1 0.183 0.183 -283.011 1.000 0.879 37.285 C22H22N2O4 [M + H]+ C22H23N2O4+ JAWHCRQIVXIBNR InChI=1S/C22H22N2O4/c1-27-21(25)17-13-20(24-16-11-7-4-8-12-16)18(22(26)28-2)14-19(17)23-15-9-5-3-6-10-15/h3-12,23-24H,13-14H2,1-2H3 Dimethyl 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylate COC(=O)C1=C(CC(=C(C1)NC2=CC=CC=C2)C(=O)OC)NC3=CC=CC=C3 4.900 78610 NORMAN:(NS00031841);PUBCHEM:(78610);DSSTox:(DTXSID6063640) 137439215618 379.166 561 9.346 731128701445456475 731117793780321850 5983 +1 1 0.013 0.013 -333.306 0.790 0.231 30.047 C22H22N2O4 [M + Na]+ C22H22N2NaO4+ JAWHCRQIVXIBNR InChI=1S/C22H22N2O4/c1-27-21(25)17-13-20(24-16-11-7-4-8-12-16)18(22(26)28-2)14-19(17)23-15-9-5-3-6-10-15/h3-12,23-24H,13-14H2,1-2H3 Dimethyl 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylate COC(=O)C1=C(CC(=C(C1)NC2=CC=CC=C2)C(=O)OC)NC3=CC=CC=C3 4.900 78610 NORMAN:(NS00031841);PUBCHEM:(78610);DSSTox:(DTXSID6063640) 137439215618 401.148 561 9.346 731128715148247788 731117793855819330 5985 +1 2 0.056 0.056 -546.101 0.184 0.144 25.715 C37H42F2N8O4 [M + Na]+ C37H42F2N8NaO4+ RAGOYPUPXAKGKH InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3 4-{4-[4-(4-{[5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-(2-hydroxypentan-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F 5.385 118703725;118797183;118797848;21910730;124600647;58649001;124671302;58756608;144360897;155640322;76973310;76973916;134814112;22875877;22875880;22875881;137628651;69944315;21309251;59047101;94865927;94865928;94865929;146270092;89744654;70795732;25207798;25235234;25241203;25241298;25241315;25241317;25241330;25241331;25241332;129010329;129011664;129011665;129011666;129011667;129011668;129132263;138572818;131708778;10532764;123334345;147912;468595;12010394;11520437;11542142;90338708;57417226;143880161;24859194 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0015392);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(57417226 468595);SUPERNATURAL:(SN0319983);HSDB:(171228-49-2);MESH:(468595);PUBCHEM:(118703725 118797183 118797848 21910730 124600647 58649001 124671302 58756608 144360897 155640322 76973310 76973916 134814112 22875877 22875880 22875881 137628651 69944315 21309251 59047101 94865927 94865928 94865929 146270092 89744654 70795732 25207798 25235234 25241203 25241298 25241315 25241317 25241330 25241331 25241332 129010329 129011664 129011665 129011666 129011667 129011668 129132263 138572818 131708778 10532764 123334345 147912 468595 12010394 11520437 11542142 90338708 57417226 143880161 24859194);GNPS:(CCMSLIB00000004733);COCONUT:(CNP0252676);NORMAN:(NS00002082);CHEBI:(64355);DSSTox:(DTXSID10861442 DTXSID6049066);PUBCHEMANNOTATIONDRUG;PUBMED 137564000878 723.319 561 9.346 731128722916098850 731117793893568070 5986 +1 1 0.167 0.167 -202.199 1.000 0.995 81.941 C13H12N2O2 [M + H]+ C13H13N2O2+ UPPNJZSFIIFBPQ InChI=1S/C13H12N2O2/c16-13(17)11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-8,15H,9H2,(H,16,17) 2-(Pyridin-4-ylmethylamino)benzoic acid C1=CC=C(C(=C1)C(=O)O)NCC2=CC=NC=C2 1.823 3239010;3280709 CHEBI:(107914);PUBCHEM:(3239010 3280709);PUBMED:(null) 98 229.098 561 9.346 731128852935329613 731117793818070590 5984 +1 1 0.105 0.105 -261.675 1.000 0.273 62.586 C14H17NO2 [M - H2O + H]+ C14H16NO+ RSXZHIIMNHPJJM InChI=1S/C14H17NO2/c16-14(8-9-15-10-11-15)17-12-4-7-13-5-2-1-3-6-13/h1-7H,8-12H2 3-Phenylprop-2-enyl 3-(aziridin-1-yl)propanoate C1CN1CCC(=O)OCC=CC2=CC=CC=C2 2.000 5874162;57562 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5874162 57562) 67108866 214.123 561 9.347 731128694289973677 731117793931316810 5987 +1 1 0.109 0.109 -150.785 1.000 1.000 257.952 C12H14O3 [M + H]+ C12H15O3+ KCKUAOCDLPUJHW InChI=1S/C12H14O3/c1-8(9(2)13)6-10-4-5-11(14)12(7-10)15-3/h4-7,14H,1-3H3 4-(3-Methoxy-4-Hydroxy)Phenyl-3-Methyl-3-Buten-2-One CC(=CC1=CC(=C(C=C1)O)OC)C(=O)C 2.079 77443046;84437494;68254945 COCONUT:(CNP0126027);SUPERNATURAL:(SN0181832);PUBCHEM:(77443046 84437494 68254945);LOTUS:(Q110199333 Q105138806);KNAPSACK:(KCKUAOCDLPUJHW-UHFFFAOYSA-N) 271581202 207.102 561 9.351 731128783905473857 731117794011008594 5989 +1 1 0.094 0.094 -398.414 1.000 1.000 64.077 C31H36N2O7 [M + H]+ C31H37N2O7+ SJPPZXVPXXMGCK InChI=1S/C31H36N2O7/c1-31(2,3)23-12-13-24-27(18-23)37-17-15-33-29(35)21-39-26-11-7-10-25(38-20-28(34)32-14-16-36-24)30(26)40-19-22-8-5-4-6-9-22/h4-13,18H,14-17,19-21H2,1-3H3,(H,32,34)(H,33,35) N,N'-[(4-tert-Butyl-1,2-phenylene)bisoxybisethylene][[[2-(benzyloxy)-1,3-phenylene]bisoxy]bisacetamide] CC(C)(C)C1=CC2=C(C=C1)OCCNC(=O)COC3=C(C(=CC=C3)OCC(=O)NCCO2)OCC4=CC=CC=C4 5.100 102386007 PUBCHEM:(102386007) 2 549.260 561 9.352 731128712673608372 731117794048757334 5990 +1 1 0.025 0.025 -544.141 0.842 0.736 30.253 C39H41N3O7 [M + Na]+ C39H41N3NaO7+ PCLDOOSKYNZPOO InChI=1S/C39H41N3O7/c1-28(43)32-18-20-34(21-19-32)42-22-33(40-41-42)26-45-27-35-36(46-23-29-12-6-3-7-13-29)37(47-24-30-14-8-4-9-15-30)38(39(44-2)49-35)48-25-31-16-10-5-11-17-31/h3-22,35-39H,23-27H2,1-2H3 Methyl 2,3,4-tri-O-benzyl-6-O-[1-(4-acetylphenyl)-1H-1,2,3-triazol-4-ylmethyl] a-D-glucopyranoside (10) CC(=O)C1=CC=C(C=C1)N2C=C(N=N2)COCC3C(C(C(C(O3)OC)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6 4.700 51350853 PUBCHEMANNOTATIONBIO;PUBCHEM:(51350853) 16777218 686.286 561 9.353 731128697137906190 731117794086506074 5991 +1 1 0.042 0.042 -691.365 1.000 0.991 42.481 C32H38N2O7 [M + H]+ C32H39N2O7+ RWDYGPPLOFBEFT InChI=1S/C32H38N2O7/c1-40-29-13-21(3-5-26(29)36)11-25(12-23-7-9-33-18-23)28(38)15-31(39)32(20-35,17-24-8-10-34-19-24)16-22-4-6-27(37)30(14-22)41-2/h3-10,13-14,18-19,25,28,33-38H,11-12,15-17,20H2,1-2H3 1,5-dihydroxy-7-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2,6-bis[(1H-pyrrol-3-yl)methyl]heptan-3-one COC1=C(C=CC(=C1)CC(CC2=CNC=C2)C(CC(=O)C(CC3=CC(=C(C=C3)O)OC)(CC4=CNC=C4)CO)O)O 3.300 162826564;162826565 COCONUT:(CNP0089918);SUPERNATURAL:(SN0336880);PUBCHEM:(162826564 162826565) 3145730 563.276 561 9.355 731128722974819117 731117794124254814 5992 +1 1 0.217 0.217 -406.122 0.993 0.987 56.218 C25H29NO6 [M + H]+ C25H30NO6+ XJETUKXZMGLIOC InChI=1S/C25H29NO6/c1-15(2)32-20-11-8-18(14-16(20)3)23(28)21-22(17-6-9-19(27)10-7-17)26(12-5-13-31-4)25(30)24(21)29/h6-11,14-15,22,27-28H,5,12-13H2,1-4H3 (5S)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCOC)C3=CC=C(C=C3)O)O)OC(C)C 3.900 16429014;5768420;3148763;25768310;25768311 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429014 5768420 3148763 25768310 25768311) 67108866 440.207 562 9.359 731128700749201989 731117794166197858 5993 +1 1 0.112 0.112 -204.368 1.000 1.000 116.217 C20H23NO5 [M + H]+ C20H24NO5+ UQFCHFYQAJMKEF InChI=1S/C20H23NO5/c1-14-4-3-5-17(10-14)24-13-19(22)21-8-6-16(7-9-21)26-18-11-15(2)25-20(23)12-18/h3-5,10-12,16H,6-9,13H2,1-2H3 6-methyl-4-((1-(2-(m-tolyloxy)acetyl)piperidin-4-yl)oxy)-2H-pyran-2-one CC1=CC(=CC=C1)OCC(=O)N2CCC(CC2)OC3=CC(=O)OC(=C3)C 3.000 90628970 PUBCHEM:(90628970) 2 358.165 562 9.360 731128714665902805 731117794208140902 5994 +1 1 0.159 0.198 -299.485 1.000 1.000 37.905 C16H19NO5 [M + H]+ C16H20NO5+ XAIPMDHFAGPZDH InChI=1S/C16H19NO5/c1-10(18)13-14(11-4-6-12(22-3)7-5-11)17(8-9-21-2)16(20)15(13)19/h4-7,14,19H,8-9H2,1-3H3 4-acetyl-3-hydroxy-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one CC(=O)C1=C(C(=O)N(C1C2=CC=C(C=C2)OC)CCOC)O 1.200 7068156;7068157;3146713 COCONUT:(CNP0371189);SUPERNATURAL:(SN0424822);PUBCHEM:(7068156 7068157 3146713) 3145730 306.134 562 9.361 731128727873766213 731117794245889642 5995 +1 1 0.969 0.969 -102.388 1.000 1.000 61.296 C15H19NO2 [M + H]+ C15H20NO2+ ICMXQLGIFUXUMR InChI=1S/C15H19NO2/c1-18-14-8-5-13(6-9-14)7-10-15(17)16-11-3-2-4-12-16/h5-10H,2-4,11-12H2,1H3 (Z)-3-(4-methoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one COC1=CC=C(C=C1)C=CC(=O)N2CCCCC2 2.989 762398;780754;1678131 SUPERNATURAL:(SN0141949);PUBCHEM:(762398 780754 1678131);DSSTox:(DTXSID90354029);PUBMED:(null) 137440002114 246.149 562 9.361 731128715689313014 731117794287832686 5996 +1 1 0.039 0.039 -381.827 1.000 0.868 52.887 C30H27N3O5 [M + H]+ C30H28N3O5+ CVGHEUMHGZYEMX InChI=1S/C30H27N3O5/c1-2-3-19-37-24-17-13-23(14-18-24)30(36)38-25-15-11-21(12-16-25)20-31-33-29(35)28(34)32-27-10-6-8-22-7-4-5-9-26(22)27/h4-18,20H,2-3,19H2,1H3,(H,32,34)(H,33,35) [4-[[[2-(Naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate CCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C=NNC(=O)C(=O)NC3=CC=CC4=CC=CC=C43 6.300 9639509;5942307;3865245 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9639509 5942307 3865245) 67108866 510.203 562 9.364 731128807162889704 731117794325581426 5997 +1 1 0.072 0.072 -327.150 0.977 0.957 94.108 C23H28N2O [M + H]+ C23H29N2O+ KUGKOIMYNZUUIP InChI=1S/C23H28N2O/c1-17-11-12-20-21(18(17)2)15-25(23(26)24-13-7-4-8-14-24)16-22(20)19-9-5-3-6-10-19/h3,5-6,9-12,22H,4,7-8,13-16H2,1-2H3 7,8-Dimethyl-4-phenyl-2-(piperidin-1-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline CC1=C(C2=C(C=C1)C(CN(C2)C(=O)N3CCCCC3)C4=CC=CC=C4)C 4.300 24901538 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(24901538);PUBMED:(null) 16777282 349.228 562 9.365 731128706721890952 731117794367524470 5998 +1 1 0.068 0.068 -503.337 1.000 1.000 84.104 C33H36N2O9 [M + H]+ C33H37N2O9+ OGVNWAQNEUEIRJ InChI=1S/C33H36N2O9/c1-4-18(15-36)32(41)43-25-14-23-29(40)28-24(39)13-21(16-37)42-31(28)27(30(23)44-33(25,2)3)22(19-8-9-35-26(34)12-19)11-17-6-5-7-20(38)10-17/h4-8,10,12-13,22,25,35-38,40H,9,11,14-16,34H2,1-3H3 CC=C(CO)C(=O)OC1CC2=C(C3=C(C(=C2OC1(C)C)C(CC4=CC(=CC=C4)O)C5=CCNC(=C5)N)OC(=CC3=O)CO)O 3.000 163153623;163153624 COCONUT:(CNP0460016);SUPERNATURAL:(SN0265058);PUBCHEM:(163153623 163153624) 3145730 605.250 562 9.369 731128730952385371 731117794443021950 6000 +1 1 0.122 0.122 -336.118 1.000 1.000 50.108 C33H36N2O9 [M + Na]+ C33H36N2NaO9+ KHAASIRFWZWIJX InChI=1S/C33H36N2O9/c1-40-21-13-12-19(16-22(21)41-2)27-28(20-17-23(42-3)31(44-5)24(18-20)43-4)30(33(39)35-15-9-7-11-26(35)37)29(27)32(38)34-14-8-6-10-25(34)36/h6-7,10-13,16-18,27-30H,8-9,14-15H2,1-5H3 Piperarborenine D COC1=C(C=C(C=C1)C2C(C(C2C(=O)N3CCC=CC3=O)C(=O)N4CCC=CC4=O)C5=CC(=C(C(=C5)OC)OC)OC)OC 3.000 56925691 MESH:(56925691);PUBCHEM:(56925691);PUBMED:(null) 70 627.232 562 9.370 731128737503888253 731117794522713734 6002 +1 1 0.012 0.012 -589.793 1.000 1.000 112.066 C28H29NO8 [M + H]+ C28H30NO8+ DAJQAGPFCQEWFJ InChI=1S/C28H29NO8/c1-29-26(32)22-23(15-8-6-5-7-9-15)28(16-10-11-19(35-3)18(30)12-16)27(33,25(22)31)24-20(36-4)13-17(34-2)14-21(24)37-28/h5-14,22-23,25,30-31,33H,1-4H3,(H,29,32) 2,3-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-N-methyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide CNC(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5 2.300 9914200;163004244;163004245;163188932;85066103;10625427 COCONUT:(CNP0278383);SUPERNATURAL:(SN0060479);PUBCHEM:(9914200 163004244 163004245 163188932 85066103 10625427);LOTUS:(Q104973642 Q104973643 Q104973644) 271581186 508.197 562 9.370 731128766209705115 731117794484964994 6001 +1 1 0.941 0.941 -66.693 1.000 1.000 55.108 C15H15NO3 [M + H]+ C15H16NO3+ FQYVUMJDIVQUCW InChI=1S/C15H15NO3/c1-18-13-7-4-12(5-8-13)6-9-15(17)16-11-14-3-2-10-19-14/h2-10H,11H2,1H3,(H,16,17) N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enamide COC1=CC=C(C=C1)C=CC(=O)NCC2=CC=CO2 2.200 707181;2787200 SUPERNATURAL:(SN0093182);PUBCHEM:(707181 2787200) 1048578 258.113 562 9.374 731128808085636596 731117794648542866 6005 +1 1 0.017 0.017 -722.608 0.994 0.963 41.869 C35H43N3O9 [M + H]+ C35H44N3O9+ ZLOYBMJMCDBSES InChI=1S/C35H43N3O9/c1-20-10-9-13-25(39)12-8-6-7-11-22-14-27(40)32(33(42)31(22)35(43)47-20)26(17-30(41)36-18-24-19-37-38-21(24)2)23-15-28(44-3)34(46-5)29(16-23)45-4/h7,11,14-16,19-20,26,40,42H,6,8-10,12-13,17-18H2,1-5H3,(H,36,41)(H,37,38) 3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCC3=C(NN=C3)C)C4=CC(=C(C(=C4)OC)OC)OC)O 4.700 162981481;135639996 COCONUT:(CNP0253657);SUPERNATURAL:(SN0473686);PUBCHEM:(162981481 135639996) 3145730 650.308 562 9.374 731128734035198833 731117794686291606 6006 +1 1 0.046 0.046 -197.020 0.997 0.707 8.915 C15H19NO2 [M + Na]+ C15H19NNaO2+ BPNYZCJYLTULPB InChI=1S/C15H19NO2/c1-13(11-14-5-3-2-4-6-14)12-15(17)16-7-9-18-10-8-16/h2-6,11H,7-10,12H2,1H3 (Z)-3-methyl-1-morpholin-4-yl-4-phenylbut-3-en-1-one CC(=CC1=CC=CC=C1)CC(=O)N2CCOCC2 2.200 20840293;6446032;3041750 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(20840293 6446032 3041750);DSSTox:(DTXSID701031942) 137506062338 268.131 563 9.375 731128743149421514 731117794765983390 6008 +1 3 0.060 0.060 -284.335 0.050 0.042 39.696 C15H11ClFN3O3 [M + Na]+ C15H11ClFN3NaO3+ FFOVHTBAXFHJMK InChI=1S/C15H11ClFN3O3/c1-23-14-5-10-7(2-13(14)22)15(19-6-18-10)20-11-3-8(16)9(17)4-12(11)21/h2-6,21-22H,1H3,(H,18,19,20) 4-(5-Chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3O)F)Cl)O 3.400 165430655 PUBCHEMANNOTATIONBIO;PUBCHEM:(165430655) 16777218 358.038 563 9.375 731128714955309794 731117794803732130 6009 +1 1 0.043 0.043 -205.664 0.993 0.949 31.092 C16H16N2O6S [M + K]+ C16H16KN2O6S+ VHRWUZGKLNKWGR InChI=1S/C16H16N2O6S/c1-11-2-5-13(24-11)6-9-16(20)23-10-15(19)18-12-3-7-14(8-4-12)25(17,21)22/h2-9H,10H2,1H3,(H,18,19)(H2,17,21,22) [2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-(5-methylfuran-2-yl)prop-2-enoate CC1=CC=C(O1)C=CC(=O)OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N 1.200 71953339;2526183 PUBCHEM:(71953339 2526183) 2 403.036 563 9.376 731128742591579060 731117794883423914 6011 +1 2 0.086 0.086 -274.989 0.132 0.784 31.681 C17H17ClO5 [M + K]+ C17H17ClKO5+ MHGHFPYONBUSLO InChI=1S/C17H17ClO5/c1-8-5-10(19)6-9(2)17(8)16(20)13-11(21-3)7-12(22-4)14(18)15(13)23-17/h5,7,9H,6H2,1-4H3 7-Chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)C 2.919 14565585;195522 MESH:(195522);PUBCHEM:(14565585 195522);DSSTox:(DTXSID40925864);PUBMED 137438953542 375.041 563 9.376 731128789802665342 731117794841480870 6010 +1 1 0.305 0.305 -143.586 1.000 0.912 19.138 C15H15NO3 [M + Na]+ C15H15NNaO3+ XSZMHSIBGMOVHF InChI=1S/C15H15NO3/c1-19-13-8-5-12(6-9-13)7-10-15(18)16-11-3-2-4-14(16)17/h2,4-10H,3,11H2,1H3 1-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one COC1=CC=C(C=C1)C=CC(=O)N2CCC=CC2=O 2.100 51136587;75614591;141766123 SUPERNATURAL:(SN0439266);PUBCHEM:(51136587 75614591 141766123);PUBMED:(null) 1048642 280.095 563 9.376 731128717530612492 731117794921172654 6012 +1 1 0.038 0.047 -354.570 0.989 0.989 53.427 C16H10ClN3O5 [M + H]+ C16H11ClN3O5+ PQCXVIPXISBFPN InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23) 3-(3-chloro-4-hydroxyphenylamino)-4-(4-nitrophenyl)-1H-pyrrole-2,5-dione C1=CC=C(C(=C1)C2=C(C(=O)NC2=O)NC3=CC(=C(C=C3)O)Cl)[N+](=O)[O-] 2.800 4210951 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0257518);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(4210951);CHEBI:(91107);SUPERNATURAL:(SN0292215);MESH:(4210951);PUBCHEM:(4210951);DSSTox:(DTXSID30181018);LOTUS:(Q27088727);PUBMED 137796517998 360.038 563 9.378 731128733007594342 731117795000864438 6014 +1 1 -Infinity -Infinity -282.066 1.000 1.000 87.795 C12H21N2O3S [M + H]+ C12H22N2O3S+ LXDHQIYRTRLZKI InChI=1S/C12H21N2O3S/c1-8(2)14-11(15)3-4-18-7-9-5-13-6-10(9)12(16)17/h3,8-10,13H,4-7H2,1-2H3,(H,14,15)(H,16,17) CC(C)NC(=O)[CH]CSCC1CNCC1C(=O)O -2.200 59411867 PUBCHEM:(59411867) 2 274.135 563 9.378 731128751546418223 731117795059584698 6015 +1 1 0.396 0.416 -163.509 1.000 1.000 104.961 C18H13NO5 [M + H]+ C18H14NO5+ JBWYXHCUKXERPB InChI=1S/C18H13NO5/c1-22-11-6-4-10-15(20)14-13-9(7-8-19-14)3-5-12(23-2)18(13)24-17(10)16(11)21/h3-8,21H,1-2H3 Oxosarcocapnidine COC1=C(C2=C(C=C1)C(=O)C3=NC=CC4=C3C(=C(C=C4)OC)O2)O 3.100 14194054 COCONUT:(CNP0308827);SUPERNATURAL:(SN0161331);PUBCHEM:(14194054);LOTUS:(Q104251723);KNAPSACK:(JBWYXHCUKXERPB-UHFFFAOYSA-N) 271581202 324.087 563 9.379 731128738065925000 731117795097333438 6016 +1 1 0.991 0.991 -22.877 1.000 1.000 74.862 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.129 563 9.379 731128718763737878 731117795156053698 6017 +1 1 0.085 0.085 -118.902 1.000 0.860 18.293 C16H17NO3 [M + Na]+ C16H17NNaO3+ SYKITZDTGNLGLR InChI=1S/C16H17NO3/c1-11-7-8-15(12(2)9-11)20-10-16(19)17-13-5-3-4-6-14(13)18/h3-9,18H,10H2,1-2H3,(H,17,19) 2-(2,4-dimethylphenoxy)-N-(2-hydroxyphenyl)acetamide CC1=CC(=C(C=C1)OCC(=O)NC2=CC=CC=C2O)C 3.200 835953 PUBCHEM:(835953) 2 294.111 563 9.380 731128791300031889 731117795239939786 6019 +1 1 0.030 0.030 -373.482 1.000 1.000 49.571 C30H34N2O4 [M + H]+ C30H35N2O4+ LKWBMXGQWBQVQD InChI=1S/C30H34N2O4/c33-25(21-35-29-13-5-9-23-7-1-3-11-27(23)29)19-31-15-17-32(18-16-31)20-26(34)22-36-30-14-6-10-24-8-2-4-12-28(24)30/h1-14,25-26,33-34H,15-22H2 (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol C1CN(CCN1CC(COC2=CC=CC3=CC=CC=C32)O)CC(COC4=CC=CC5=CC=CC=C54)O 4.700 6962823;6962824;6962825;3141994;1070176;1070177;1070178 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6962823 6962824 6962825 3141994 1070176 1070177 1070178) 67108866 487.260 563 9.384 731128752762766394 731117795281882830 6020 +1 1 0.576 0.576 -27.436 1.000 1.000 77.438 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 563 9.386 731128743027786687 731117795319631570 6021 +1 1 0.266 0.318 -105.024 1.000 1.000 186.262 C12H14O4 [M + H]+ C12H15O4+ QQRSPHJOOXUALR InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3 Apiol COC1=C2C(=C(C(=C1)CC=C)OC)OCO2 2.700 10659 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033776);TeroMol:(TKC098952);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0312616);MESH:(10659);FooDB:(FDB011929);PUBCHEM:(10659);COCONUT:(CNP0170992);NORMAN:(NS00032497);CHEBI:(70353);KEGG:(C10429);DSSTox:(DTXSID4041236);LOTUS:(Q21071561);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(QQRSPHJOOXUALR-UHFFFAOYSA-N) 138507714942 223.097 563 9.387 731128748547490813 731117795361574614 6022 +1 1 0.265 0.265 -162.868 1.000 0.998 57.089 C22H28O8 [M + Na]+ C22H28NaO8+ PWUOTFPSOJBWCO InChI=1S/C22H28O8/c1-23-15-9-12-8-13(11-30-17(12)21(28-6)19(15)26-4)14-10-16(24-2)20(27-5)22(29-7)18(14)25-3/h9-10,13H,8,11H2,1-7H3 2H-1-Benzopyran, 3,4-dihydro-6,7,8-trimethoxy-3-(2,3,4,5-tetramethoxyphenyl)-, (S)- COC1=C(C(=C2C(=C1)CC(CO2)C3=CC(=C(C(=C3OC)OC)OC)OC)OC)OC 3.500 22296837;634531 PUBCHEM:(22296837 634531) 2 443.168 563 9.387 731128750489453576 731117795399323354 6023 +1 1 0.051 0.051 -390.301 1.000 0.998 22.906 C30H34N2O4 [M + Na]+ C30H34N2NaO4+ LKWBMXGQWBQVQD InChI=1S/C30H34N2O4/c33-25(21-35-29-13-5-9-23-7-1-3-11-27(23)29)19-31-15-17-32(18-16-31)20-26(34)22-36-30-14-6-10-24-8-2-4-12-28(24)30/h1-14,25-26,33-34H,15-22H2 (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol C1CN(CCN1CC(COC2=CC=CC3=CC=CC=C32)O)CC(COC4=CC=CC5=CC=CC=C54)O 4.700 6962823;6962824;6962825;3141994;1070176;1070177;1070178 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6962823 6962824 6962825 3141994 1070176 1070177 1070178) 67108866 509.242 563 9.390 731128753794565189 731117795437072094 6024 +1 1 0.660 0.895 -89.649 1.000 1.000 59.205 C14H20O5 [M + H]+ C14H21O5+ AYBWQZGGKFGQLB InChI=1S/C14H20O5/c1-5-19-13(15)7-6-10-8-11(16-2)14(18-4)12(9-10)17-3/h8-9H,5-7H2,1-4H3 Ethyl 3-(3,4,5-trimethoxyphenyl)propionate CCOC(=O)CCC1=CC(=C(C(=C1)OC)OC)OC 2.300 622665 NORMAN:(NS00037043);PUBCHEM:(622665);DSSTox:(DTXSID20220586);PUBMED:(null) 137439215682 269.139 563 9.391 731128754952193124 731117795479015138 6025 +1 2 0.134 0.134 -273.591 0.013 0.001 33.204 C25H20F2N6O3 [M + Na]+ C25H20F2N6NaO3+ BCTNUFBSYWOHHJ InChI=1S/C25H20F2N6O3/c1-25(2,12-28)14-6-4-5-13(9-14)22(34)31-18-8-7-17(26)19(20(18)27)23(35)30-15-10-16-21(29-11-15)32-33-24(16)36-3/h4-11H,1-3H3,(H,30,35)(H,31,34)(H,29,32,33) 3-{[3-(2-Cyanopropan-2-Yl)benzoyl]amino}-2,6-Difluoro-N-(3-Methoxy-2h-Pyrazolo[3,4-B]pyridin-5-Yl)benzamide CC(C)(C#N)C1=CC=CC(=C1)C(=O)NC2=C(C(=C(C=C2)F)C(=O)NC3=CC4=C(NN=C4OC)N=C3)F 3.600 66563698 PUBCHEMANNOTATIONBIO;PUBCHEM:(66563698);PUBMED 16777282 513.145 563 9.392 731128727450141498 731117795516763878 6026 +1 1 -Infinity -Infinity -473.674 0.990 0.999 153.943 C18H18N3O5 [M + H]+ C18H19N3O5+ UWUUFVZXMCZTKR InChI=1S/C18H18N3O5/c1-25-13-6-4-12(5-7-13)20-14-8-3-11(18(19)23)9-15(14)21(24)16(20)10-17(22)26-2/h3-9,24H,10H2,1-2H3,(H2,19,23) 1-(4-Methoxyphenyl)-2-(2-oxo-2-methoxyethyl)-5-carbamoyl-1H-benzimidazole 3-oxide COC1=CC=C(C=C1)N2C3=C(C=C(C=C3)C(=O)N)N([C]2CC(=O)OC)O 1.800 101233062 PUBCHEM:(101233062) 2 357.134 564 9.392 731128740821582750 731117795558706922 6027 +1 1 0.836 0.891 -50.094 1.000 1.000 174.580 C16H19NO3 [M + H]+ C16H20NO3+ WHAAPCGHVWVUEX InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) Piperlonguminine CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.122 5320621;24180653;88780278;276752;24763329;24763330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030187);BloodExposome:(5320621);SUPERNATURAL:(SN0410048);MESH:(5320621);FooDB:(FDB002005);PUBCHEM:(5320621 24180653 88780278 276752 24763329 24763330);GNPS:(CCMSLIB00000080181);COCONUT:(CNP0230795);CHEBI:(173942);DSSTox:(DTXSID401021742);LOTUS:(Q15425267 Q105305172 Q104200215 Q105305175);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHAAPCGHVWVUEX-UHFFFAOYSA-N) 138301935742 274.144 564 9.393 731128762397082752 731117795596455662 6028 +1 1 0.183 0.183 -126.335 1.000 0.333 122.535 C14H16O3 [M + H]+ C14H17O3+ OMNGEVNATYFZGG InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3 6-[2-(cyclohexa-1,5-dien-1-yl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one COC1=CC(=O)OC(C1)C=CC2=CCCC=C2 2.300 5281052;441299;57417017 COCONUT:(CNP0050133);NORMAN:(NS00069808);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5281052 441299 57417017);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 103022658 233.118 564 9.394 731128753899422796 731117795634204402 6029 +1 1 0.235 0.292 -139.005 1.000 0.500 217.519 C14H18O4 [M + H]+ C14H19O4+ OZQYZUMHJKYJEK InChI=1S/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3 Methylripariochromene A CC1(C=CC2=CC(=C(C(=C2O1)OC)OC)OC)C 2.800 441969 COCONUT:(CNP0192084);CHEBI:(6891);SUPERNATURAL:(SN0279477);PUBCHEM:(441969);LOTUS:(Q27107352);KNAPSACK:(OZQYZUMHJKYJEK-UHFFFAOYSA-N) 271581234 251.128 564 9.396 731128763651179659 731117795671953142 6030 +1 1 0.939 0.939 -10.283 1.000 0.999 170.297 C22H28O7 [M + H]+ C22H29O7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 405.192 564 9.397 731128777920201983 731117795709701882 6031 +1 1 0.054 0.054 -347.969 1.000 1.000 75.051 C16H21NO4 [M + H]+ C16H22NO4+ NJRONXOELMBCSE InChI=1S/C16H21NO4/c1-2-20-15(18)14-9-6-10-17(11-14)16(19)21-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3 1-Benzyl 3-ethyl piperidine-1,3-dicarboxylate CCOC(=O)C1CCCN(C1)C(=O)OCC2=CC=CC=C2 2.300 17999271;16091193;40634406 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17999271 16091193 40634406);DSSTox:(DTXSID20654529 DTXSID30592327 DTXSID50582129) 137506062338 292.155 564 9.399 731128744416101333 731117795785199362 6033 +1 1 0.412 0.509 -110.127 1.000 1.000 224.012 C22H26O7 [M + H]+ C22H27O7+ JRKSCKPVDJGMNY InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3 Rel-(7R8S7'S8'S)-4-Hydroxy-4'5'-Methylenedioxy-353'-Trimethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C 3.900 74317697;134950805;162911923;162911924;24796591 COCONUT:(CNP0180831);SUPERNATURAL:(SN0173213);PUBCHEM:(74317697 134950805 162911923 162911924 24796591);LOTUS:(Q105133962 Q105133963) 271581186 403.176 564 9.399 731128844416698066 731117795827142406 6034 +1 1 0.159 0.159 -166.340 1.000 1.000 73.790 C16H15NO3 [M + H]+ C16H16NO3+ PTZXGWFTLNFABM InChI=1S/C16H15NO3/c18-16(17-13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)20-11-19-14/h2,4-10H,1,3,11H2,(H,17,18) (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexa-1,5-dien-1-ylprop-2-enamide C1CC=C(C=C1)NC(=O)C=CC2=CC3=C(C=C2)OCO3 3.170 143780583 PUBCHEM:(143780583) 2 270.113 564 9.399 731128756525057135 731117795906834190 6036 +1 1 0.012 0.012 -202.841 0.962 0.968 47.166 C16H15NO3 [M + Na]+ C16H15NNaO3+ RTTPRNXQDFCDIY InChI=1S/C16H15NO3/c18-15(16(19)20)17(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20) C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=O)C(=O)O 2.700 16112032 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16112032) 16777218 292.095 564 9.401 731128766478140582 731117796032663322 6039 +1 1 0.963 0.963 -11.636 1.000 0.999 50.003 C14H17NO [M + H]+ C14H18NO+ KNOXUMZPTHELAO InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2 3-phenyl-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2=CC=CC=C2 3.002 764160;1551291;223147 COCONUT:(CNP0145231);CHEBI:(157738);SUPERNATURAL:(SN0190437);PUBCHEM:(764160 1551291 223147);LOTUS:(Q105143500 Q63409310);PUBMED:(null) 271581282 216.139 564 9.401 731128745057829861 731117796074606366 6040 +1 1 0.020 0.020 -189.602 1.000 1.000 158.529 C11H18FNO2 [M + Na]+ C11H18FNNaO2+ SUOWGPIXQXMMHR InChI=1S/C11H18FNO2/c1-9(2,3)15-8(14)13-7-10-4-11(12,5-10)6-10/h4-7H2,1-3H3,(H,13,14) tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate CC(C)(C)OC(=O)NCC12CC(C1)(C2)F 1.900 163239241 PUBCHEM:(163239241) 2 238.121 564 9.404 731128757917566074 731117796192046890 6043 +1 2 0.002 0.002 -131.896 0.499 0.833 11.182 C7H16N6O2 [M + Na]+ C7H16N6NaO2+ MFWMAKDHBOFIJS InChI=1S/C7H16N6O2/c1-4(14)9-7-3-6(8)11-13(12-7)10-5(2)15/h3-5,9-10,12,14-15H,1-2H3,(H2,8,11) 1-[[4-amino-2-(1-hydroxyethylamino)-1H-triazin-6-yl]amino]ethanol CC(NC1=CC(=NN(N1)NC(C)O)N)O 1.300 135829574 PUBCHEM:(135829574) 2 239.124 564 9.404 731128745225602026 731117796233989934 6044 +1 1 0.459 0.459 -118.685 0.810 0.407 58.280 C16H9NO3 [M + H]+ C16H10NO3+ DONUVZIVKLIMJU InChI=1S/C16H9NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-7H,8H2 Pratorine C1OC2=C(O1)C=C3C(=C2)C4=CC=CC5=C4N(C3=O)C=C5 3.100 100605 COCONUT:(CNP0222788);SUPERNATURAL:(SN0071228);MESH:(100605);PUBCHEM:(100605);DSSTox:(DTXSID40200926);LOTUS:(Q83074110);PUBMED:(null);KNAPSACK:(DONUVZIVKLIMJU-UHFFFAOYSA-N) 137710534742 264.066 564 9.404 731128770932491487 731117796271738674 6045 +1 1 0.210 0.210 -111.690 1.000 1.000 323.412 C15H24O3 [M - H2O + H]+ C15H23O2+ XGEAWBKQLNUYLM InChI=1S/C15H24O3/c1-10-6-13(17)7-12(9-16)15(10)5-4-11(8-15)14(2,3)18/h7,10-11,16,18H,4-6,8-9H2,1-3H3 (5S)-2alpha-(1-Hydroxy-1-methylethyl)-6-(hydroxymethyl)-10alpha-methylspiro[4.5]deca-6-ene-8-one CC1CC(=O)C=C(C12CCC(C2)C(C)(C)O)CO 1.000 101888265 TeroMol:(TKC031288);PUBCHEM:(101888265) 8388610 235.170 565 9.412 731128746110600173 731117796309487414 6046 +1 1 0.154 0.154 -262.830 1.000 0.998 80.878 C15H21NO2 [M + H]+ C15H22NO2+ NWXWQKFUSIRDFR InChI=1S/C15H21NO2/c1-2-13-6-8-14(9-7-13)18-12-15(17)16-10-4-3-5-11-16/h6-9H,2-5,10-12H2,1H3 2-(4-Ethylphenoxy)-1-(piperidin-1-yl)ethan-1-one CCC1=CC=C(C=C1)OCC(=O)N2CCCCC2 3.362 905454 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(905454);PUBMED:(null) 16777282 248.165 565 9.412 731128746899129330 731117796347236154 6047 +1 3 0.013 0.013 -338.979 0.012 0.002 4.049 C11H22N2O6S [M + Na]+ C11H22N2NaO6S+ SZAGVDILPFHNPM InChI=1S/C11H22N2O6S/c1-5(15)13-8-10(18)9(17)7(3-14)19-11(8)20-4-6(16)2-12/h6-11,14,16-18H,2-4,12H2,1H3,(H,13,15) N-{2-[(3-amino-2-hydroxypropyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide CC(=O)NC1C(C(C(OC1SCC(CN)O)CO)O)O -2.800 16396658;1597631;1597632;1597633;1597634;3570195;3570196;11873383;11873384;11873385;11873386 COCONUT:(CNP0198930);SUPERNATURAL:(SN0359124);PUBCHEM:(16396658 1597631 1597632 1597633 1597634 3570195 3570196 11873383 11873384 11873385 11873386) 3145730 333.110 565 9.412 731128750564951063 731117796384984894 6048 +1 1 0.187 0.187 -118.792 1.000 1.000 212.446 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 565 9.415 731128834430060175 731117796422733634 6049 +1 1 0.448 0.448 -99.068 1.000 0.500 212.845 C22H26O7 [M + H3N + H]+ C22H30NO7+ JRKSCKPVDJGMNY InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3 Rel-(7R8S7'S8'S)-4-Hydroxy-4'5'-Methylenedioxy-353'-Trimethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C 3.900 74317697;134950805;162911923;162911924;24796591 COCONUT:(CNP0180831);SUPERNATURAL:(SN0173213);PUBCHEM:(74317697 134950805 162911923 162911924 24796591);LOTUS:(Q105133962 Q105133963) 271581186 420.203 565 9.416 731128877446842399 731117796460482374 6050 +1 1 0.102 0.102 -194.849 0.991 0.387 17.689 C22H26O7 [M + Na]+ C22H26NaO7+ WFZOUCNSEQSJLO InChI=1S/C22H26O7/c1-24-17-6-5-12(8-18(17)25-2)20-14-10-29-21(15(14)11-28-20)13-7-16(23)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3 5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,3-dimethoxyphenol COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)O)OC 2.600 162901383;162901384 COCONUT:(CNP0169510);SUPERNATURAL:(SN0409277);PUBCHEM:(162901383 162901384);LOTUS:(Q105304266) 271581186 425.158 565 9.416 731128882182211650 731117796498231114 6051 +1 1 0.034 0.034 -356.198 1.000 1.000 117.821 C23H35NO7 [M + H]+ C23H36NO7+ IFOJBJYZVQYKHB InChI=1S/C23H35NO7/c1-6-15(3)21(26)31-18-9-11-24-10-8-17(20(18)24)14-30-22(27)16(7-2)13-29-19(25)12-23(4,5)28/h6-7,17-18,20,28H,8-14H2,1-5H3 Racemodine CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)COC(=O)CC(C)(C)O 2.300 85141581;10433214 COCONUT:(CNP0362506);SUPERNATURAL:(SN0144342);PUBCHEM:(85141581 10433214);KNAPSACK:(IFOJBJYZVQYKHB-UHFFFAOYSA-N) 3145746 438.249 565 9.417 731128767686100145 731117796573728594 6053 +1 1 0.326 0.326 -188.816 0.999 0.979 60.664 C23H32O7 [M + H]+ C23H33O7+ COIXIEQGIMPIKG InChI=1S/C23H32O7/c1-14(8-15-9-17(26-3)21(24)18(10-15)27-4)23(2,25)13-16-11-19(28-5)22(30-7)20(12-16)29-6/h9-12,14,24-25H,8,13H2,1-7H3 4-[(2S,3R)-3-hydroxy-2,3-dimethyl-4-(3,4,5-trimethoxyphenyl)butyl]-2,6-dimethoxyphenol CC(CC1=CC(=C(C(=C1)OC)O)OC)C(C)(CC2=CC(=C(C(=C2)OC)OC)OC)O 4.000 10550061;10622024 PUBCHEM:(10550061 10622024) 2 421.223 565 9.417 731128775621723380 731117796535979854 6052 +1 1 0.165 0.165 -347.779 0.922 0.075 14.072 C17H19NO4 [M + Na]+ C17H19NNaO4+ HJUFTIJOISQSKQ InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2 3.506 76974454;139025620;51605;138396172 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0252212);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(51605);SUPERNATURAL:(SN0127591);HSDB:(72490-01-8);MESH:(51605);PUBCHEM:(76974454 139025620 51605 138396172);GNPS:(CCMSLIB00001058275 CCMSLIB00001058483 CCMSLIB00001058974);COCONUT:(CNP0059353);NORMAN:(NS00000439);CHEBI:(5009);KEGG:(C11078);DSSTox:(DTXSID40892840 DTXSID7032393);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137564001134 324.121 565 9.417 731128847465957122 731117796611477334 6054 +1 1 0.039 0.051 -375.003 1.000 0.999 79.213 C25H39NO7 [M + H]+ C25H40NO7+ MSIFWQXGXCPJTR InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)28)25(21(24)26,33-12-32-23)20(31-4)19(22)24/h13-21,27-28H,5-12H2,1-4H3 Delbrunine CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)OC)O)COC -0.200 163100115;163100116;163100117;5316481;101986490;20055900;73657140 COCONUT:(CNP0420928);TeroMol:(TKC204855 TKC204854 TKC204852 TKC204853);SUPERNATURAL:(SN0234086);PUBCHEM:(163100115 163100116 163100117 5316481 101986490 20055900 73657140);LOTUS:(Q105171185 Q105171184);KNAPSACK:(MSIFWQXGXCPJTR-UHFFFAOYSA-N) 279969810 466.281 565 9.418 731128889375443031 731117796657614682 6055 +1 1 0.012 0.012 -809.060 1.000 1.000 82.395 C17H33N7O5S [M + H]+ C17H34N7O5S+ UMESXELTINFUGT InChI=1S/C17H33N7O5S/c1-9(2)6-12(24-14(26)10(18)8-30)15(27)22-7-13(25)23-11(16(28)29)4-3-5-21-17(19)20/h9-12,30H,3-8,18H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)(H4,19,20,21) H-DL-Cys-DL-Leu-Gly-DL-Arg-OH CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CS)N -4.100 18258615;444814;444815 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(18258615 444814 444815) 16777218 448.234 565 9.419 731128787411912023 731117796695363422 6056 +1 1 0.038 0.038 -319.116 1.000 1.000 225.748 C23H33NO2 [M + H]+ C23H34NO2+ YNBBIPPQHYZTQF InChI=1S/C23H33NO2/c1-22(2,3)19-13-17(14-20(21(19)25)23(4,5)6)10-8-12-26-16-18-9-7-11-24-15-18/h7,9,11,13-15,25H,8,10,12,16H2,1-6H3 Nicanartine CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCCOCC2=CN=CC=C2 5.800 66001 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0255578);BloodExposome:(66001);MESH:(66001);PUBCHEM:(66001);DSSTox:(DTXSID20164552);PUBMED:(null) 137459925070 356.259 565 9.421 731128793388795291 731117796733112162 6057 +1 1 0.227 0.227 -421.694 1.000 1.000 123.745 C26H33NO4 [M + H]+ C26H34NO4+ OPBPMQDCVHZDSP InChI=1S/C26H33NO4/c1-4-5-6-25-21(17-28)15-23(31-25)9-7-19-8-10-24(29)26(13-19)30-12-11-22-14-20(16-27-22)18(2)3/h8,10,13-16,18,28H,4-7,9,11-12,17H2,1-3H3/p+1 CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCCC3=C[C+](C=N3)C(C)C)CO 0.000 SUPERNATURAL:(SN0271439) 1048576 424.249 565 9.421 731128769695171783 731117796775055206 6058 +1 1 0.253 0.253 -132.291 1.000 1.000 246.719 C19H18O4 [M + H]+ C19H19O4+ ZEACHMAUZGHOTQ InChI=1S/C19H18O4/c1-3-4-12-7-14-11(2)19(23-17(14)9-15(12)20)13-5-6-16-18(8-13)22-10-21-16/h3,5-9,11,19-20H,1,4,10H2,2H3 2-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-6-ol CC1C(OC2=C1C=C(C(=C2)O)CC=C)C3=CC4=C(C=C3)OCO4 4.300 75116720;138970330;45487097 COCONUT:(CNP0303167);SUPERNATURAL:(SN0467886);PUBCHEM:(75116720 138970330 45487097);LOTUS:(Q105372965 Q105372966);PUBMED:(null) 271581250 311.128 565 9.421 731128781858653483 731117796812803946 6059 +1 1 0.030 0.030 -401.058 1.000 1.000 160.229 C27H27NO7 [M + H]+ C27H28NO7+ SUSRJKSSWXDFKP InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32) (E)-3-{(2,3-Trans)-2-(4-Hydroxy-3-Methoxyphenyl)-3-Hydroxymethyl-2,3-Dihydrobenzo[B][1,4]Dioxin-6-Yl}-N-(4-Hydroxyphenethyl)Acrylamide COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C=CC(=O)NCCC4=CC=C(C=C4)O)CO)O 3.500 162875313;162875314;71524305;71524306;78097858 COCONUT:(CNP0140401);SUPERNATURAL:(SN0355881);PUBCHEM:(162875313 162875314 71524305 71524306 78097858);LOTUS:(Q105261409 Q115968947 Q105261405 Q105261408);PUBMED:(null) 271581250 478.187 565 9.422 731128906953771201 731117796850552686 6060 +1 1 0.052 0.047 -205.981 1.000 1.000 159.789 C19H21NO4 [M + H]+ C19H22NO4+ PEWYYIYWDVMLBT InChI=1S/C19H21NO4/c1-2-10-22-13-16-4-3-9-20(12-16)19(21)8-6-15-5-7-17-18(11-15)24-14-23-17/h1,5-8,11,16H,3-4,9-10,12-14H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]prop-2-en-1-one C#CCOCC1CCCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.300 90505400 PUBCHEM:(90505400) 2 328.155 566 9.426 731128793657230758 731117796888301426 6061 +1 1 0.582 0.582 -82.743 1.000 0.999 59.863 C22H28O6 [M + Na]+ C22H28NaO6+ INGQOQQCQKLKSZ InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3 4-{2-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]propyl}-2,6-dimethoxyphenol CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC 4.800 101173826;163188160;163195114;162900785;162900786 COCONUT:(CNP0168813);SUPERNATURAL:(SN0150136);PUBCHEM:(101173826 163188160 163195114 162900785 162900786);LOTUS:(Q105116191 Q105116193) 271581186 411.179 566 9.426 731128784547202380 731117796930244470 6062 +1 1 0.053 0.053 -521.684 1.000 1.000 57.319 C31H36N2O10 [M + H]+ C31H37N2O10+ KQZPCMCHSNXHQH InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38) 3-{4-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]phenyl}-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 5.000 16397684;3300517 COCONUT:(CNP0370811);SUPERNATURAL:(SN0193071);PUBCHEM:(16397684 3300517) 3145730 597.245 566 9.429 731128803442542023 731117796967993210 6063 +1 1 0.406 0.406 -180.339 1.000 1.000 195.836 C17H23NO2 [M + H]+ C17H24NO2+ QZWLEUSMSXRRMW InChI=1S/C17H23NO2/c1-4-5-6-8-11-16(19)12-9-7-10-13-17(20)18-14-15(2)3/h1,8,10-11,13,15-16,19H,7,9,12,14H2,2-3H3,(H,18,20) Trideca-2E,8E-Diene-7-Hydroxy-10,12-Diynoic Acid Isobutylamide CC(C)CNC(=O)C=CCCCC(C=CC#CC#C)O 2.800 162788473 COCONUT:(CNP0000302);SUPERNATURAL:(SN0319707);PUBCHEM:(162788473);LOTUS:(Q105232421) 271581186 274.180 566 9.430 731128808547010044 731117797005741950 6064 +1 1 0.051 0.051 -361.606 1.000 1.000 51.362 C20H25NO4 [M + H]+ C20H26NO4+ UDOUOMVHHCIAKG InChI=1S/C20H25NO4/c1-14-5-7-17(15(2)11-14)25-13-20(22)21-10-9-16-6-8-18(23-3)19(12-16)24-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22) N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,4-dimethylphenoxy)acetamide CC1=CC(=C(C=C1)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC)C 3.900 876431 SUPERNATURAL:(SN0367583);PUBCHEM:(876431) 1048578 344.186 566 9.435 731128778952000780 731117797043490690 6065 +1 1 0.052 0.052 -205.968 1.000 1.000 207.029 C21H20O6 [M + H]+ C21H21O6+ ZIUSSTSXXLLKKK InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3 Curcumin COC1=C(C=CC(=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O)O 4.000 149510777;134117534;101205613;6971205;87557423;87401458;87401562;16053905;5281767;154041876;154041877;101582407;88034079;10595440;10666836;442783 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242310);BloodExposome:(101205613);SUPERNATURAL:(SN0471519);PUBCHEM:(149510777 134117534 101205613 6971205 87557423 87401458 87401562 16053905 5281767 154041876 154041877 101582407 88034079 10595440 10666836 442783);GNPS:(CCMSLIB00000078313 CCMSLIB00000078714 CCMSLIB00000848521);COCONUT:(CNP0270212);METACYC:(CPD-6602);PLANTCYC:(CPD-6602);KEGG:(C10443);DSSTox:(DTXSID20331949);LOTUS:(Q105377517 Q82096682 Q76285983);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ZIUSSTSXXLLKKK-UHFFFAOYSA-N) 137765198170 369.134 566 9.437 731128808710587911 731117797123182474 6067 +1 1 0.020 0.020 -598.555 1.000 0.343 69.467 C29H35NO7 [M + H]+ C29H36NO7+ KZDOGGYMASNQGM InChI=1S/C29H35NO7/c1-26-8-5-22-23(29(26,35)11-7-21(26)19-13-24(32)36-16-19)6-10-28(34)14-20(4-9-27(22,28)17-31)37-25(33)18-3-2-12-30-15-18/h2-3,12-13,15,17,20-23,34-35H,4-11,14,16H2,1H3 9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl pyridine-3-carboxylate CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)OC(=O)C6=CN=CC=C6)C=O)O 3.310 163056086;135639056;15403334;30672;3785763 COCONUT:(CNP0342118);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0199305);PUBCHEM:(163056086 135639056 15403334 30672 3785763);DSSTox:(DTXSID90944126);PUBMED:(null) 137509208130 510.249 567 9.443 731128840239171238 731117797160931214 6068 +1 1 0.817 0.976 -68.498 1.000 1.000 105.865 C19H23NO3 [M + H]+ C19H24NO3+ HFKLKVAMFMBFCX InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,6-dien-1-one C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 4.226 85101233;10041277 COCONUT:(CNP0326642);SUPERNATURAL:(SN0124145);MESH:(10041277);PUBCHEM:(85101233 10041277);LOTUS:(Q105027373 Q105027372);PUBMED:(null) 271581254 314.176 567 9.446 731128799990629820 731117797198679954 6069 +1 1 0.101 0.101 -226.622 1.000 1.000 149.610 C28H43NO6 [M + H]+ C28H44NO6+ ZVJWHVDRZWZPSD InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h6,8,11,17-20,22-25,27,30,32H,5,7,9-10,12-15H2,1-4H3,(H,33,34) (1R,2R)-2-[(2S,3E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-3,6-dien-2-yl]cyclopentane-1-carboxylic acid CC1CC(CC(C(C(=CCC=CC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C 5.400 90684355 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(90684355) 16777218 490.317 567 9.446 731128820991510113 731117797240622998 6070 +1 1 0.202 0.215 -173.653 1.000 1.000 138.582 C15H25NO2 [M + H]+ C15H26NO2+ OAPDZCLJAVKNSW InChI=1S/C15H25NO2/c1-5-7-12(17)14-11(16-8-6-2)9-15(3,4)10-13(14)18/h17H,5-10H2,1-4H3 2-Butyryl-5,5-dimethyl-3-(propylamino)cyclohex-2-en-1-one CCCC(=C1C(=NCCC)CC(CC1=O)(C)C)O 3.500 135423493;135498650;135977762 COCONUT:(CNP0269111);SUPERNATURAL:(SN0255026);PUBCHEM:(135423493 135498650 135977762);PUBMED:(null) 3145794 252.196 567 9.446 731128848824911641 731117797316120478 6072 +1 1 0.105 0.105 -279.639 1.000 1.000 121.922 C20H21NO5 [M + H]+ C20H22NO5+ KNSUGJPUWURPHN InChI=1S/C20H21NO5/c1-23-17-7-5-13(10-19(17)25-3)15(12-21)9-16(22)14-6-8-18(24-2)20(11-14)26-4/h5-8,10-11,15H,9H2,1-4H3 2,4-bis(3,4-dimethoxyphenyl)-4-oxobutanenitrile COC1=C(C=C(C=C1)C(CC(=O)C2=CC(=C(C=C2)OC)OC)C#N)OC 2.800 1550037;1779072;293621 COCONUT:(CNP0363792);SUPERNATURAL:(SN0190547);PUBCHEM:(1550037 1779072 293621) 3145730 356.150 567 9.446 731128852977272664 731117797353869218 6073 +1 1 0.061 0.061 -363.819 1.000 1.000 89.464 C31H34N2O7 [M + H]+ C31H35N2O7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 547.245 567 9.448 731128889086036044 731117797391617958 6074 +1 1 0.023 0.023 -238.619 0.998 0.128 57.235 C14H11FN2O5 [M + K]+ C14H11FKN2O5+ QMVJKDLVCIYNBB InChI=1S/C14H11FN2O5/c15-10-2-4-11(5-3-10)16-12(18)8-22-17-7-9(14(20)21)1-6-13(17)19/h1-7H,8H2,(H,16,18)(H,20,21) 1-[2-(4-Fluoroanilino)-2-oxoethoxy]-6-oxopyridine-3-carboxylic acid C1=CC(=CC=C1NC(=O)CON2C=C(C=CC2=O)C(=O)O)F 0.700 82108209 PUBCHEM:(82108209) 2 345.030 567 9.451 731128875634903060 731117797433561002 6075 +1 1 0.428 0.485 -161.814 1.000 0.036 69.780 C16H21NO3 [M + H]+ C16H22NO3+ ZECKKAHILSTZLB InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3,5,7-9,12H,4,6,10-11H2,1-2H3,(H,17,18) Piperlonguminine; (2E,4E)-Form, 2,3-Dihydro CC(C)CNC(=O)CCC=CC1=CC2=C(C=C1)OCO2 3.237 76401293;56776353 COCONUT:(CNP0347532);SUPERNATURAL:(SN0467949);PUBCHEM:(76401293 56776353);GNPS:(CCMSLIB00000846219) 3149826 276.160 567 9.451 731128782059980087 731117797471309742 6076 +1 1 0.842 0.842 -105.579 1.000 1.000 101.475 C17H19NO4 [M + H]+ C17H20NO4+ VOXQNTWMJFAWIA InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2 1-{3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]oxirane-2-carbonyl}piperidine C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4 2.200 163089459;163089457;163089458;163089460;163089461;94203017;94203018;94203019;94203020;85308959;10902686 COCONUT:(CNP0406641);NORMAN:(NS00097128);SUPERNATURAL:(SN0396166);PUBCHEM:(163089459 163089457 163089458 163089460 163089461 94203017 94203018 94203019 94203020 85308959 10902686);GNPS:(CCMSLIB00000852178);PUBMED:(null) 3412034 302.139 567 9.452 731128788254967138 731117797513252786 6077 +1 1 0.757 0.757 -67.700 0.999 0.647 45.631 C14H13NO2 [M + H]+ C14H14NO2+ MKJOZHINIJXWJJ InChI=1S/C14H13NO2/c16-14(15-11-13-7-4-10-17-13)9-8-12-5-2-1-3-6-12/h1-10H,11H2,(H,15,16) (Z)-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide C1=CC=C(C=C1)C=CC(=O)NCC2=CC=CO2 2.200 732131;1555751;2787605 PUBCHEM:(732131 1555751 2787605);PUBMED:(null) 66 228.102 567 9.453 731128788540179821 731117797551001526 6078 +1 1 0.791 0.791 -65.994 1.000 0.999 16.434 C14H13NO2 [M + Na]+ C14H13NNaO2+ MKJOZHINIJXWJJ InChI=1S/C14H13NO2/c16-14(15-11-13-7-4-10-17-13)9-8-12-5-2-1-3-6-12/h1-10H,11H2,(H,15,16) (Z)-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide C1=CC=C(C=C1)C=CC(=O)NCC2=CC=CO2 2.200 732131;1555751;2787605 PUBCHEM:(732131 1555751 2787605);PUBMED:(null) 66 250.084 567 9.455 731128891225131117 731117797592944570 6079 +1 1 0.066 0.066 -209.476 1.000 1.000 230.955 C20H22O5 [M + H]+ C20H23O5+ YSFQCTIEWTYEKD InChI=1S/C20H22O5/c1-13(9-15-5-7-17(21)19(11-15)23-3)25-14(2)10-16-6-8-18(22)20(12-16)24-4/h5-12,21-22H,1-4H3 4-(2-{[1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]oxy}prop-1-en-1-yl)-2-methoxyphenol CC(=CC1=CC(=C(C=C1)O)OC)OC(=CC2=CC(=C(C=C2)O)OC)C 4.300 162956058 COCONUT:(CNP0226974);SUPERNATURAL:(SN0458889);PUBCHEM:(162956058);LOTUS:(Q105359585 Q105359586) 271581186 343.155 567 9.457 731128815278868031 731117797630693310 6080 +1 1 0.050 0.050 -554.715 1.000 0.998 49.175 C29H32N2O5 [M + H]+ C29H33N2O5+ MZYXQJOYFITOPV InChI=1S/C29H32N2O5/c1-18(2)36-22-11-9-20(10-12-22)24(16-27(33)35-4)28-26(32)15-19(3)31(29(28)34)14-13-21-17-30-25-8-6-5-7-23(21)25/h5-12,15,17-18,24,30,32H,13-14,16H2,1-4H3 methyl 3-{4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-[4-(propan-2-yloxy)phenyl]propanoate CC1=CC(=C(C(=O)N1CCC2=CNC3=CC=CC=C32)C(CC(=O)OC)C4=CC=C(C=C4)OC(C)C)O 4.500 124878777;124878778;110206953 COCONUT:(CNP0147244);SUPERNATURAL:(SN0239854);PUBCHEM:(124878777 124878778 110206953) 3145730 489.239 567 9.458 731128896820332686 731117797672636354 6081 +1 1 0.907 0.907 -81.216 1.000 1.000 201.892 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 568 9.460 731128852578813762 731117797710385094 6082 +1 1 0.129 0.124 -224.906 1.000 1.000 142.822 C16H19NO4 [M + K]+ C16H19KNO4+ GSXSXXLLZHMJDP InChI=1S/C16H19NO4/c1-19-13-10-15-14(20-11-21-15)9-12(13)5-6-16(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=CC2=C(C=C1C=CC(=O)N3CCCCC3)OCO2 2.400 21763823;21763824;73832293 COCONUT:(CNP0286201);SUPERNATURAL:(SN0114490);PUBCHEM:(21763823 21763824 73832293);LOTUS:(Q105018191 Q105018184) 271581186 328.095 568 9.463 731128902012881060 731117797785882570 6083 +1 3 0.214 0.214 -159.534 0.087 0.208 18.517 C7H9N3O3 [M + Na]+ C7H9N3NaO3+ LGXGZORRPBTMAO InChI=1S/C7H9N3O3/c1-9-5(8)4(3-11)6(12)10(2)7(9)13/h3H,8H2,1-2H3 6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde CN1C(=C(C(=O)N(C1=O)C)C=O)N -1.551 294688 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(294688);DSSTox:(DTXSID40303926);PUBMED 137506062402 206.053 568 9.464 731128817183082059 731117797827825614 6085 +1 1 0.102 0.102 -195.854 0.999 0.930 36.752 C13H19F3N2O2 [M + H]+ C13H20F3N2O2+ ZGGAXVMETNYARN InChI=1S/C13H19F3N2O2/c14-13(15,16)12(20)18-8-4-10(5-9-18)11(19)17-6-2-1-3-7-17/h10H,1-9H2 2,2,2-Trifluoro-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone C1CCN(CC1)C(=O)C2CCN(CC2)C(=O)C(F)(F)F 1.600 110344020 PUBCHEM:(110344020) 2 293.147 568 9.465 731128858358564740 731117797865574354 6086 +1 1 0.096 0.096 -276.309 1.000 0.550 128.095 C18H23NO2 [M + H]+ C18H24NO2+ OAXQKMWMVBGUJZ InChI=1S/C18H23NO2/c1-19-12-4-5-13-21-18-7-3-2-6-16(18)14-15-8-10-17(20)11-9-15/h2-3,6-11,19-20H,4-5,12-14H2,1H3 4-(2-(4-Hydroxybenzyl)-phenoxy)-N-methylbutylamine CNCCCCOC1=CC=CC=C1CC2=CC=C(C=C2)O 3.700 127964 MESH:(127964);PUBCHEM:(127964);DSSTox:(DTXSID20144117);PUBMED:(null) 137438953542 286.181 568 9.465 731128804684056018 731117797907517398 6087 +1 1 0.375 0.375 -89.176 1.000 1.000 82.758 C11H8O4 [M + H]+ C11H9O4+ ILFXSWVYDSZVBC InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 6-methoxy-4-oxo-4H-chromene-3-carbaldehyde COC1=CC2=C(C=C1)OC=C(C2=O)C=O 1.200 688879 COCONUT:(CNP0193117);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0148595);PUBCHEM:(688879);DSSTox:(DTXSID30350989);PUBMED:(null) 137509208130 205.050 568 9.466 731128819708053077 731117797949460442 6088 +1 1 0.123 0.123 -254.912 1.000 1.000 24.275 C16H19NO4 [M + Na]+ C16H19NNaO4+ JFQIRPPMTWPZLI InChI=1S/C16H19NO4/c1-11-8-17(9-12(2)21-11)16(18)6-4-13-3-5-14-15(7-13)20-10-19-14/h3-7,11-12H,8-10H2,1-2H3 (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one CC1CN(CC(O1)C)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.283 7111679;5731099;742798;92915311;92915312;1344569;2904383 SUPERNATURAL:(SN0164172);PUBCHEM:(7111679 5731099 742798 92915311 92915312 1344569 2904383);PUBMED:(null) 1048642 312.121 568 9.467 731128826569934467 731117798100455394 6090 +1 1 0.176 0.176 -385.969 1.000 1.000 79.346 C31H36N2O9 [M + H]+ C31H37N2O9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 581.250 568 9.468 731128952621353626 731117798142398438 6093 +1 1 -Infinity -Infinity -503.417 1.000 0.458 35.226 C12H23N2O4S [M + H]+ C12H24N2O4S+ HORDDWHWHVRCRZ InChI=1S/C12H23N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h7,9,15H,3-6,8,13H2,1-2H3,(H,14,18)(H,16,17) CCCC(C)(CCO)SCC(C(=O)N[CH]C(=O)O)N -2.200 59475297 PUBCHEM:(59475297) 2 292.145 568 9.468 731128808983217683 731117798259838962 6096 +1 2 0.032 0.032 -475.887 0.263 0.085 51.777 C29H41N3O8 [M + Na]+ C29H41N3NaO8+ QFFPSSALYFJIEL InChI=1S/C29H41N3O8/c1-29(2,3)24-25(33)32-17-20(15-22(32)26(34)37-4)40-28(36)31-16-19-11-10-12-23(21(19)18-31)38-13-8-6-5-7-9-14-39-27(35)30-24/h10-12,20,22,24H,5-9,13-18H2,1-4H3,(H,30,35) methyl (1R,23S)-23-tert-butyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylate CC(C)(C)C1C(=O)N2CC(CC2C(=O)OC)OC(=O)N3CC4=C(C3)C(=CC=C4)OCCCCCCCOC(=O)N1 4.100 90295703;71499027 PUBCHEM:(90295703 71499027) 2 582.280 568 9.468 731128955070827224 731117798222090222 6095 +1 1 0.681 0.974 -97.713 1.000 1.000 63.872 C19H25NO3 [M + H]+ C19H26NO3+ MIWPBXQTBYPJEF InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2 Piperolein A C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3 3.800 85413392;89728367;11141599 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0196041);HMDB:(HMDB0030185);CHEBI:(174296);SUPERNATURAL:(SN0226910);FooDB:(FDB002001);PUBCHEM:(85413392 89728367 11141599);DSSTox:(DTXSID201317595);LOTUS:(Q105165263 Q2096457);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 316.191 568 9.468 731128877992101931 731117798305976310 6097 +1 1 0.347 0.347 -195.444 0.844 0.116 10.576 C15H15NO3 [M + H]+ C15H16NO3+ MSNTXSKOUDIFMS InChI=1S/C15H15NO3/c1-15(2)7-6-11-13(19-15)10-5-4-9(18-3)8-12(10)16-14(11)17/h4-8H,1-3H3,(H,16,17) 8-methoxy-2,2-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one CC1(C=CC2=C(O1)C3=C(C=C(C=C3)OC)NC2=O)C 2.000 101995295 COCONUT:(CNP0146732);SUPERNATURAL:(SN0234232);PUBCHEM:(101995295);LOTUS:(Q105171289) 271581186 258.113 568 9.468 731128880944891959 731117798343725050 6098 +1 1 0.400 0.615 -245.817 1.000 1.000 78.609 C16H19NO4 [M + H]+ C16H20NO4+ GSXSXXLLZHMJDP InChI=1S/C16H19NO4/c1-19-13-10-15-14(20-11-21-15)9-12(13)5-6-16(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=CC2=C(C=C1C=CC(=O)N3CCCCC3)OCO2 2.400 21763823;21763824;73832293 COCONUT:(CNP0286201);SUPERNATURAL:(SN0114490);PUBCHEM:(21763823 21763824 73832293);LOTUS:(Q105018191 Q105018184) 271581186 290.139 568 9.469 731128809872410142 731117798423416830 6099 +1 1 0.050 0.050 -633.648 1.000 0.953 44.502 C32H38N2O10 [M + Na]+ C32H38N2NaO10+ XTFBNCKGTOPPMF InChI=1S/C32H39N2O10/c1-17-10-23(36)21-11-19-12-26(44-41-16-25(38)29(40)28(39)24(37)15-35)32(2,20-6-4-3-5-7-20)43-30(19)27(31(21)42-17)34-13-18-8-9-33-22(18)14-34/h8-11,13-14,20,24-26,28-29,35,37-40H,3-7,12,15-16H2,1-2H3/q+1 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C4CCCCC4)OOCC(C(C(C(CO)O)O)O)O)[N+]5=CC6=NC=CC6=C5 2.950 SUPERNATURAL:(SN0439462) 1048576 633.242 568 9.469 731128844261508807 731117798461165570 6101 +1 1 0.066 0.066 -186.032 1.000 0.998 66.054 C18H15N3O5 [M + K]+ C18H15KN3O5+ JJETYWYLPDDYKQ InChI=1S/C18H15N3O5/c1-12(5-6-13-7-8-16-17(9-13)26-11-25-16)19-20-18(22)14-3-2-4-15(10-14)21(23)24/h2-10H,11H2,1H3,(H,20,22) N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide CC(=NNC(=O)C1=CC(=CC=C1)[N+](=O)[O-])C=CC2=CC3=C(C=C2)OCO3 3.100 5339694;5508074;1351487;2847938 PUBCHEM:(5339694 5508074 1351487 2847938);PUBMED:(null) 66 392.064 568 9.473 731128862380902310 731117798540857354 6103 +1 1 0.051 0.051 -534.149 1.000 1.000 73.286 C32H38N2O10 [M + H]+ C32H39N2O10+ FLSODWKIGKRZGD InChI=1S/C32H38N2O10/c1-17(2)20(11-18-9-10-33-13-18)14-34-16-32(41)29(38)27(37)28(30(39)40)44-31(32)43-22-7-8-23-25(12-22)42-15-24(26(23)36)19-3-5-21(35)6-4-19/h3-9,12-13,17,20,27-29,31,34-38,41H,10-11,14-16H2,1-2H3,(H,39,40) 3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid CC(C)C(CC1=CCN=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=C(CO4)C5=CC=C(C=C5)O)O)C(=O)O)O)O)O -0.300 163127421;163127422 COCONUT:(CNP0443635);PUBCHEM:(163127421 163127422) 2097154 611.261 568 9.473 731128943494547985 731117798582800398 6104 +1 1 0.187 0.187 -445.237 1.000 0.994 31.767 C30H34N2O8 [M + H]+ C30H35N2O8+ PBNLNUDRWRYLFB InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3 1-[2,4-bis(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2 3.000 163023285 COCONUT:(CNP0300277);SUPERNATURAL:(SN0280923);PUBCHEM:(163023285) 3145730 551.240 568 9.475 731128945944021569 731117798624743442 6105 +1 1 0.054 0.054 -504.337 1.000 0.683 38.913 C30H34N2O8 [M + Na]+ C30H34N2NaO8+ XSDGBIOZLFLVET InChI=1S/C30H34N2O8/c1-35-25-9-19-5-7-31(14-21(19)11-27(25)37-3)16-23-13-24(33)29(17-39-23)40-18-30(34)32-8-6-20-10-26(36-2)28(38-4)12-22(20)15-32/h9-13,17H,5-8,14-16,18H2,1-4H3 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one COC1=C(C=C2CN(CCC2=C1)CC3=CC(=O)C(=CO3)OCC(=O)N4CCC5=CC(=C(C=C5C4)OC)OC)OC 2.600 51052333 COCONUT:(CNP0362167);SUPERNATURAL:(SN0438623);PUBCHEM:(51052333) 3145730 573.222 569 9.477 731128947764349539 731117798662492182 6106 +1 3 0.030 0.030 -522.180 0.180 0.019 32.585 C29H35N3O8 [M + H]+ C29H36N3O8+ HBXMSJLNXYLVTA InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3 CC1=C(C(C(=C(N1)C)C(=O)OCCCCNCC(COC2=CC=CC=C2)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC 4.455 9850612;9915614;10053364;10099148;10257068 PUBCHEMANNOTATIONBIO:(null);MESH:(9915614);PUBCHEM:(9850612 9915614 10053364 10099148 10257068);DSSTox:(DTXSID00934694);PUBMED:(null) 137455730758 554.248 569 9.478 731129007835172198 731117798704435226 6107 +1 1 0.031 0.031 -370.073 1.000 0.815 28.835 C27H37NO11 [M + Na]+ C27H37NNaO11+ ZWAUMWXMVMVEIZ InChI=1S/C27H37NO11/c1-2-23-3-5-24(6-4-23)38-22-21-37-20-19-36-18-17-35-16-15-34-14-13-33-12-11-32-10-9-27(31)39-28-25(29)7-8-26(28)30/h1,3-6H,7-22H2 2,5-Dioxopyrrolidin-1-yl 1-(4-ethynylphenoxy)-3,6,9,12,15,18-hexaoxahenicosan-21-oate C#CC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O 0.200 156026917 PUBCHEM:(156026917) 2 574.225 569 9.479 731128853606418275 731117798742183966 6108 +1 1 0.461 0.461 -336.557 1.000 0.999 48.152 C30H32N2O6 [M + H]+ C30H33N2O6+ DUDIWAZOEHKYGC InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3 (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4 5.100 16429349;5942305;27301823;27301825;3865241 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429349 5942305 27301823 27301825 3865241) 67108866 517.234 569 9.481 731128858807355280 731117798779932706 6109 +1 2 0.080 0.080 -323.586 0.134 0.069 47.166 C35H43NO11 [M + Na]+ C35H43NNaO11+ NCODPHFFVLKXKM InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45) Rifamycin W-Hemiacetal CC1C=CC=C(C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)C(=CC4C(C(C(C(C(C(C1O)C)O)C)OC4O)C)O)C)C 3.000 102115535;162880047;162880048;162880049;162880050;139589330;25203787;11125171;11136060;24892778 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0145661);METACYC:(CPD-10240);CHEBI:(34949);SUPERNATURAL:(SN0241842);KEGG:(C14722);PUBCHEM:(102115535 162880047 162880048 162880049 162880050 139589330 25203787 11125171 11136060 24892778);LOTUS:(Q105177296);PUBCHEMANNOTATIONDRUG;PUBMED 321915234 676.270 569 9.481 731128967586630510 731117798821875750 6110 +1 1 0.913 0.913 -126.356 1.000 0.995 42.500 C17H17NO3 [M + H]+ C17H18NO3+ BRQQPHKRRCUYLA InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19) methyl 3-phenyl-2-(phenylformamido)propanoate COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2 3.084 119078057;119078059;569674;684238;684239;11483126 COCONUT:(CNP0352811);NORMAN:(NS00097319);CHEBI:(181041);SUPERNATURAL:(SN0033592);PUBCHEM:(119078057 119078059 569674 684238 684239 11483126);LOTUS:(Q110169806);GNPS:(CCMSLIB00000851077);PUBMED:(null) 271847522 284.129 569 9.484 731128862745806780 731117798859624490 6111 +1 2 0.849 0.917 -15.838 0.189 0.016 48.485 C15H10O4 [M + H]+ C15H11O4+ RTIXKCRFFJGDFG InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H Chrysin C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 2.658 21814519;5281607;25200543 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0036619);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5281607);LIPIDMAPS:(LMPK12110189);SUPERNATURAL:(SN0334758);MESH:(5281607);FooDB:(FDB015535);PUBCHEM:(21814519 5281607 25200543);GNPS:(CCMSLIB00000077227 CCMSLIB00000080328);COCONUT:(CNP0280624);NORMAN:(NS00008874);METACYC:(CPD-8184);PLANTCYC:(CPD-8184);CHEBI:(75095);KEGG:(C10028);DSSTox:(DTXSID1022396);LOTUS:(Q973741);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RTIXKCRFFJGDFG-UHFFFAOYSA-N) 140516923774 255.066 569 9.485 731128973907446689 731117798897373230 6112 +1 1 0.905 0.951 -25.834 1.000 1.000 52.360 C16H12O5 [M + H]+ C16H13O5+ DANYIYRPLHHOCZ InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 Acacetin COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 2.645 5280442;25202697 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280442);LIPIDMAPS:(LMPK12110468);SUPERNATURAL:(SN0060595);MESH:(5280442);FooDB:(FDB002766 FDB016713);PUBCHEM:(5280442 25202697);GNPS:(CCMSLIB00003137577 CCMSLIB00000077212);COCONUT:(CNP0248340);NORMAN:(NS00031752);METACYC:(CPD-1095);PLANTCYC:(CPD-1095);CHEBI:(15335 57284);KEGG:(C01470);DSSTox:(DTXSID00197383);LOTUS:(Q2822213);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(DANYIYRPLHHOCZ-UHFFFAOYSA-N) 140516923766 285.076 569 9.486 731128822803449452 731117798939316274 6113 +1 1 0.018 0.018 -304.300 0.873 0.838 38.620 C34H48N2O6Si2 [M + K]+ C34H48KN2O6Si2+ CTBWKHSORQWLAQ InChI=1S/C34H48N2O6Si2/c1-22-27(36-29(39-22)23-16-14-13-15-17-23)20-25(30(38)40-32(2,3)4)28(37)24-18-19-26(35-21-24)31(41-43(11)33(5,6)7)42-44(12)34(8,9)10/h13-19,21,25,31H,20H2,1-12H3 CC1=C(N=C(O1)C2=CC=CC=C2)CC(C(=O)C3=CN=C(C=C3)C(O[Si](C)C(C)(C)C)O[Si](C)C(C)(C)C)C(=O)OC(C)(C)C 8.729 57073907 PUBCHEM:(57073907) 2 675.267 569 9.488 731128843632363196 731117799019008058 6115 +1 1 0.067 0.067 -132.304 1.000 1.000 88.960 C13H16O5 [M + H]+ C13H17O5+ ZENJQNWOHJRSIM InChI=1S/C13H16O5/c1-16-11(5-4-8-14)6-7-12(17-2)9-13(10-15)18-3/h4-10H,1-3H3 2,4,7-trimethoxydeca-2,4,6,8-tetraenedial COC(=CC=C(C=C(C=O)OC)OC)C=CC=O 1.100 163046643 COCONUT:(CNP0328935);SUPERNATURAL:(SN0468276);PUBCHEM:(163046643) 3145730 253.107 569 9.490 731128846031505129 731117799136448574 6116 +1 1 0.173 0.173 -345.687 1.000 1.000 102.867 C19H23NO4 [M + H]+ C19H24NO4+ WAZAVKPTHRLEBU InChI=1S/C19H23NO4/c21-19-15(10-14-4-5-17-18(11-14)24-13-23-17)2-1-3-16(19)12-20-6-8-22-9-7-20/h4-5,10-11,16H,1-3,6-9,12-13H2 2-(1,3-Benzodioxol-5-ylmethylene)-6-(4-morpholinylmethyl)cyclohexanone C1CC(C(=O)C(=CC2=CC3=C(C=C2)OCO3)C1)CN4CCOCC4 2.500 6447001;20384259;3053410 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6447001 20384259 3053410) 67108866 330.171 569 9.491 731129013384236465 731117799178391618 6119 +1 1 0.586 0.586 -92.260 1.000 1.000 72.424 C24H30O8 [M + Na]+ C24H30NaO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 469.184 569 9.492 731128894337304696 731117799304220750 6122 +1 1 0.662 0.662 -109.347 1.000 0.333 186.965 C24H30O8 [M + H3N + H]+ C24H34NO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 464.229 569 9.492 731128922917292379 731117799220334662 6120 +1 1 0.766 0.766 -82.558 1.000 1.000 200.502 C24H30O8 [M + H]+ C24H31O8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 447.202 569 9.492 731128952071899790 731117799266472010 6121 +1 1 0.104 0.104 -123.805 1.000 0.500 277.127 C22H26O6 [M + H]+ C22H27O6+ KMIKEENHZISTPD InChI=1S/C22H26O6/c1-6-7-15-9-18(24-4)22(19(10-15)25-5)28-14(2)8-16-11-17(23-3)21-20(12-16)26-13-27-21/h6,9-12,14H,1,7-8,13H2,2-5H3 6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2H-1,3-benzodioxole CC(CC1=CC2=C(C(=C1)OC)OCO2)OC3=C(C=C(C=C3OC)CC=C)OC 5.100 163097980;14464323;164612670 COCONUT:(CNP0419087);SUPERNATURAL:(SN0189477);PUBCHEM:(163097980 14464323 164612670);LOTUS:(Q105142977);PUBMED:(null) 271581250 387.181 570 9.492 731128957176367864 731117799350358098 6123 +1 1 0.058 0.110 -224.958 1.000 0.999 13.871 C19H23NO4 [M + Na]+ C19H23NNaO4+ XPVHCZSUBBGYBV InChI=1S/C19H23NO4/c1-14-6-4-5-7-16(14)24-13-19(21)20-11-10-15-8-9-17(22-2)18(12-15)23-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21) N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylphenoxy)acetamide CC1=CC=CC=C1OCC(=O)NCCC2=CC(=C(C=C2)OC)OC 3.500 724104 SUPERNATURAL:(SN0436777);PUBCHEM:(724104);PUBMED:(null) 1048642 352.152 570 9.493 731128910456015063 731117799388106838 6124 +1 1 0.696 0.696 -124.705 1.000 1.000 233.476 C21H22O5 [M + H]+ C21H23O5+ UIWUAELYQAENKN InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3 4-methoxy-6-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C(=C3)OC)OCO4 4.500 52326143;52326144;52326145;52326146;53438828;51136584;162929135;162929136;162929137;162929138;131751072 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0198932);HMDB:(HMDB0030716);CHEBI:(175555);SUPERNATURAL:(SN0371684);PUBCHEM:(52326143 52326144 52326145 52326146 53438828 51136584 162929135 162929136 162929137 162929138 131751072);DSSTox:(DTXSID20701542);GNPS:(CCMSLIB00000846663);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137492435050 355.154 570 9.493 731128976868625346 731117799430049882 6125 +1 1 0.068 0.068 -457.361 0.548 0.539 46.294 C30H37N5O7 [M + H]+ C30H38N5O7+ PRTORGAXMSTSIY InChI=1S/C30H37N5O7/c1-3-8-23(34-27(38)22(31)16-20-12-14-21(36)15-13-20)28(39)32-18-26(37)33-25(17-19-10-6-5-7-11-19)29(40)35-24(9-4-2)30(41)42/h3-7,10-15,22-25,36H,1-2,8-9,16-18,31H2,(H,32,39)(H,33,37)(H,34,38)(H,35,40)(H,41,42) (2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]pent-4-enamido]acetamido}-3-phenylpropanamido]pent-4-enoic acid C=CCC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC=C)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)N 1.548 16733491 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16733491);PUBMED:(null) 16777282 580.276 570 9.494 731128862657726385 731117799547490406 6128 +1 1 0.168 0.168 -153.049 1.000 1.000 161.728 C18H16O5 [M + H]+ C18H17O5+ CUQPYVKUCVOYHG InChI=1S/C18H16O5/c1-19-14-8-10-4-5-12-11(6-7-13-16(12)23-9-22-13)15(10)18(21-3)17(14)20-2/h4-8H,9H2,1-3H3 7,8,9-trimethoxy-2H-phenanthro[1,2-d][1,3]dioxole COC1=C(C(=C2C(=C1)C=CC3=C2C=CC4=C3OCO4)OC)OC 4.100 90741235 COCONUT:(CNP0272468);SUPERNATURAL:(SN0056063);PUBCHEM:(90741235);LOTUS:(Q104970427);PUBMED:(null) 271581250 313.108 570 9.494 731128865870563280 731117799467798622 6126 +1 1 0.029 0.029 -278.646 0.980 0.984 186.126 C17H23N3O4 [M + Na]+ C17H23N3NaO4+ OWYLKQJCVBXMAC InChI=1S/C17H23N3O4/c1-17(2,3)24-16(22)20-14(15(21)19-10-9-18)12-23-11-13-7-5-4-6-8-13/h4-8,14H,10-12H2,1-3H3,(H,19,21)(H,20,22) tert-butyl N-[(1S)-2-(benzyloxy)-1-[(cyanomethyl)carbamoyl]ethyl]carbamate CC(C)(C)OC(=O)NC(COCC1=CC=CC=C1)C(=O)NCC#N 1.400 11631355 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11631355);PUBMED:(null) 16777282 356.158 570 9.494 731128908862179532 731117799509741666 6127 +1 1 0.053 0.053 -383.111 1.000 1.000 181.899 C25H37NO7 [M + H]+ C25H38NO7+ BZPQEKVHGGGNHJ InChI=1S/C25H37NO7/c1-5-26-10-22(11-29-2)7-6-16(31-4)24-14-8-13-15(30-3)9-23(17(14)18(13)27)25(21(24)26,33-12-32-23)20(28)19(22)24/h13-19,21,27H,5-12H2,1-4H3 Ilidine CCN1CC2(CCC(C34C2C(=O)C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)OC)COC 0.000 102060375 SUPERNATURAL:(SN0039771);PUBCHEM:(102060375);LOTUS:(Q104394335) 269484034 464.265 570 9.494 731128914549655829 731117799589433450 6129 +1 1 0.133 0.133 -183.698 0.765 0.190 10.885 C23H30O7 [M + Na]+ C23H30NaO7+ NLJJSPKWNBUDNS InChI=1S/C23H30O7/c1-12-8-13-9-15(26-3)20(28-5)19(24)17(13)18-14(11-23(12,2)25)10-16(27-4)21(29-6)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3 4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,10-diol CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)O)OC)OC 3.700 5317803;102004650;162966582;11742759;138112783 COCONUT:(CNP0237936);BloodExposome:(5317803);CHEBI:(188660);SUPERNATURAL:(SN0248703);KEGG:(C17820);PUBCHEM:(5317803 102004650 162966582 11742759 138112783);DSSTox:(DTXSID901318687);LOTUS:(Q105181371);PUBMED:(null) 137714729314 441.189 570 9.495 731128861412018076 731117799664930930 6131 +1 1 0.083 0.083 -198.757 0.987 0.500 62.459 C21H22O5 [M + C2H3N + H]+ C23H26NO5+ RETRVWFVEFCGOK InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3 Licochalcone D CC(=CCC1=C(C=CC(=C1)C(=O)C=CC2=C(C(=C(C=C2)O)O)OC)O)C 4.500 85152852;10473311 COCONUT:(CNP0168518);LIPIDMAPS:(LMPK12120425);SUPERNATURAL:(SN0323400);MESH:(10473311);PUBCHEM:(85152852 10473311);DSSTox:(DTXSID00162738);LOTUS:(Q105235096 Q27257833);PUBMED:(null);KNAPSACK:(RETRVWFVEFCGOK-UHFFFAOYSA-N) 139858018390 396.181 570 9.496 731128917787658547 731117799786565758 6134 +1 1 0.636 0.896 -50.623 1.000 1.000 195.512 C23H30O7 [M - H2O + H]+ C23H29O6+ BJMZZPKIBSAQBA InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3 Rel-(7R8S7'S8'S)-4'-Hydroxy-3453'5'-Pentamethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 102520995;14352166;14352167;162936778;76335614;24796592 COCONUT:(CNP0206961);SUPERNATURAL:(SN0027293);PUBCHEM:(102520995 14352166 14352167 162936778 76335614 24796592);LOTUS:(Q104937190 Q103816797 Q104937189 Q104937191);PUBMED:(null) 271581250 401.197 570 9.496 731128955259570914 731117799706873974 6132 +1 1 0.377 0.377 -232.517 1.000 0.750 56.772 C15H17NO [M + H]+ C15H18NO+ YRXPWVCSCXEVLJ InChI=1S/C15H17NO/c17-15-8-7-12-5-1-2-6-13(12)14(15)11-16-9-3-4-10-16/h1-2,5-8,17H,3-4,9-11H2 1-(Pyrrolidinium-1-ylmethyl)naphthalen-2-olate C1CCN(C1)CC2=C(C=CC3=CC=CC=C32)O 3.100 4186336;44667290;194653 MESH:(194653);PUBCHEM:(4186336 44667290 194653);DSSTox:(DTXSID80226069);PUBMED:(null) 137438953542 228.139 570 9.496 731128958044588819 731117799748817018 6133 +1 1 0.465 0.465 -56.249 1.000 0.993 224.368 C23H30O7 [M + H]+ C23H31O7+ KKEKLEUWEJUCRA InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3 Rhaphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 4.100 14018327;10477119;10669698;25751148;25751149 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0320712);HMDB:(HMDB0030828);CHEBI:(175340);SUPERNATURAL:(SN0187837);PUBCHEM:(14018327 10477119 10669698 25751148 25751149);DSSTox:(DTXSID701129656);LOTUS:(Q105142161);GNPS:(CCMSLIB00000846707);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KKEKLEUWEJUCRA-UHFFFAOYSA-N) 137760870522 419.207 570 9.497 731128967980895096 731117799828508802 6135 +1 1 0.026 0.069 -353.844 1.000 1.000 144.644 C26H37NO8 [M + H]+ C26H38NO8+ NGUVUOSKVYKWFD InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(32-5)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(31-4)14-9-23(25,30)18(24)17(14)29/h7-8,14-21,29-30H,6,9-12H2,1-5H3 Siwanine F CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC(=O)C)OC)C -0.100 101713178 SUPERNATURAL:(SN0245153);PUBCHEM:(101713178);LOTUS:(Q105179207) 269484034 492.260 570 9.497 731128942118816262 731117799870451846 6136 +1 1 0.085 0.085 -385.253 0.913 0.857 59.188 C30H43N7O5 [M + K]+ C30H43KN7O5+ ZEIYPKQQLSUPOT InChI=1S/C30H43N7O5/c1-19(2)16-24(36-26(38)22(31)17-20-10-5-3-6-11-20)28(40)35-23(14-9-15-34-30(32)33)27(39)37-25(29(41)42)18-21-12-7-4-8-13-21/h3-8,10-13,19,22-25H,9,14-18,31H2,1-2H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)(H4,32,33,34) Phenylalanyl-leucyl-arginyl-phenylalanine CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)N 1.940 9894571;129588 MESH:(129588);PUBCHEM:(9894571 129588);DSSTox:(DTXSID20924072);PUBMED 137438953542 620.298 570 9.502 731128915157829927 731117799908200586 6137 +1 1 0.101 0.024 -494.777 0.989 0.521 32.877 C30H34N2O9 [M + H]+ C30H35N2O9+ QBIROGRCIAFLGI InChI=1S/C30H34N2O9/c1-37-24-9-18(10-25(38-2)30(24)40-4)21(12-27(35)39-3)29-28(36)23(33)11-20(41-29)16-31-13-17-8-19(15-31)22-6-5-7-26(34)32(22)14-17/h5-7,9-11,17,19,21,36H,8,12-16H2,1-4H3 methyl 3-[3-hydroxy-4-oxo-6-({6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}methyl)-4H-pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate COC1=CC(=CC(=C1OC)OC)C(CC(=O)OC)C2=C(C(=O)C=C(O2)CN3CC4CC(C3)C5=CC=CC(=O)N5C4)O 1.700 102564957;163071134;100002896;100002899;100626581;100626595 COCONUT:(CNP0365965);SUPERNATURAL:(SN0300761);PUBCHEM:(102564957 163071134 100002896 100002899 100626581 100626595) 3145730 567.234 570 9.502 731128983344630847 731117799945949326 6138 +1 1 0.037 0.037 -473.931 1.000 0.998 82.152 C32H34N2O8 [M + H]+ C32H35N2O8+ XLBWPRYBCXIRIT InChI=1S/C32H34N2O8/c1-39-21-13-11-19(17-23(21)41-3)27-29(31(37)33-15-7-5-9-25(33)35)28(20-12-14-22(40-2)24(18-20)42-4)30(27)32(38)34-16-8-6-10-26(34)36/h5-6,9-14,17-18,27-30H,7-8,15-16H2,1-4H3 1-[2,4-bis(3,4-dimethoxyphenyl)-3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C=C4)OC)OC)C(=O)N5CCC=CC5=O)OC 3.000 101725586 COCONUT:(CNP0199212);SUPERNATURAL:(SN0433126);PUBCHEM:(101725586);LOTUS:(Q105329866 Q105329867) 271581186 575.240 570 9.503 731129019449200106 731117799987892370 6139 +1 1 0.025 0.025 -353.038 0.998 0.990 72.004 C32H32N2O5 [M + H]+ C32H33N2O5+ HAZPFJVNCCGKRX InChI=1S/C32H32N2O5/c35-31(33(27-13-5-1-6-14-27)28-15-7-2-8-16-28)25-38-23-21-37-22-24-39-26-32(36)34(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20H,21-26H2 2-(2-{2-[(diphenylcarbamoyl)methoxy]ethoxy}ethoxy)-N,N-diphenylacetamide C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)COCCOCCOCC(=O)N(C3=CC=CC=C3)C4=CC=CC=C4 5.100 620272 COCONUT:(CNP0144049);PUBCHEM:(620272) 2097154 525.239 570 9.507 731128944660564523 731117800025641110 6140 +1 1 0.046 0.046 -312.445 0.841 0.345 103.302 C15H29N7O5 [M + H]+ C15H30N7O5+ UUYCNAXCCDNULB InChI=1S/C15H29N7O5/c1-7(2)11(17)13(25)21-8(4-3-5-20-15(18)19)12(24)22-9(14(26)27)6-10(16)23/h7-9,11H,3-6,17H2,1-2H3,(H2,16,23)(H,21,25)(H,22,24)(H,26,27)(H4,18,19,20) H-DL-Val-DL-Arg-DL-Asn-OH CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)O)N -5.300 100934321;18232232 CHEBI:(166076);PUBCHEM:(100934321 18232232) 34 388.231 571 9.509 731128921856133443 731117800063389850 6141 +1 1 0.037 0.037 -475.845 1.000 1.000 67.672 C31H36N2O4 [M + H]+ C31H37N2O4+ CAXREKSUYJCGOI InChI=1S/C31H36N2O4/c1-2-3-5-10-26(34)18-27(35)15-12-24-13-16-30(36)31(17-24)37-22-33-20-28-25(19-32-29(28)21-33)14-11-23-8-6-4-7-9-23/h4,6-9,13,16-17,19-21,26,34H,2-3,5,10-12,14-15,18,22H2,1H3/p+1 CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC[N+]2=CC3=NC=C(C3=C2)CCC4=CC=CC=C4)O 6.135 SUPERNATURAL:(SN0040802) 1048576 501.276 571 9.511 731128938364914145 731117800101138590 6142 +1 1 0.089 0.089 -117.348 1.000 0.500 144.178 C22H28O6 [M + H3N + H]+ C22H32NO6+ INGQOQQCQKLKSZ InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3 4-{2-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]propyl}-2,6-dimethoxyphenol CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC 4.800 101173826;163188160;163195114;162900785;162900786 COCONUT:(CNP0168813);SUPERNATURAL:(SN0150136);PUBCHEM:(101173826 163188160 163195114 162900785 162900786);LOTUS:(Q105116191 Q105116193) 271581186 406.223 571 9.512 731128944115304989 731117800180830370 6143 +1 1 0.081 0.081 -88.260 1.000 1.000 214.478 C18H14O4 [M + H]+ C18H15O4+ WIRDZQGUPVOKAY InChI=1S/C18H14O4/c1-11(19)15-9-13(5-7-17(15)21)3-4-14-6-8-18(22)16(10-14)12(2)20/h5-10,21-22H,1-2H3 5',5'''-(1,2-Ethynediyl)bis(2'-hydroxyacetophenone) CC(=O)C1=C(C=CC(=C1)C#CC2=CC(=C(C=C2)O)C(=O)C)O 3.700 102201348 PUBCHEM:(102201348) 2 295.097 571 9.513 731128953552489136 731117800218579110 6145 +1 1 0.134 0.134 -201.219 1.000 0.860 77.058 C19H23NO2 [M + H]+ C19H24NO2+ GIOWPCPTVQDXGM InChI=1S/C19H23NO2/c1-16(15-20-13-7-8-14-20)21-18-11-5-6-12-19(18)22-17-9-3-2-4-10-17/h2-6,9-12,16H,7-8,13-15H2,1H3 1-[2-(2-Phenoxyphenoxy)propyl]pyrrolidine CC(CN1CCCC1)OC2=CC=CC=C2OC3=CC=CC=C3 4.400 212580 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(212580);DSSTox:(DTXSID80947464) 137506062338 298.181 571 9.514 731128946317314636 731117800260522154 6146 +1 1 0.454 0.454 -283.616 1.000 0.993 69.156 C18H25NO5 [M + H]+ C18H26NO5+ BAZBPLVEWJXYSU InChI=1S/C18H25NO5/c1-5-14-12-19(8-9-24-14)17(20)7-6-13-10-15(21-2)18(23-4)16(11-13)22-3/h6-7,10-11,14H,5,8-9,12H2,1-4H3 Morpholine, 3-ethyl-4-(3,4,5-trimethoxycinnamoyl)- CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC 2.300 21116693;40572037;40572455;91174 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(21116693 40572037 40572455 91174);DSSTox:(DTXSID50947214) 137506062338 336.181 571 9.514 731128922409781583 731117800298270894 6147 +1 1 0.550 0.550 -120.338 1.000 0.986 49.200 C22H28O6 [M + Na]+ C22H28NaO6+ INGQOQQCQKLKSZ InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3 4-{2-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]propyl}-2,6-dimethoxyphenol CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC 4.800 101173826;163188160;163195114;162900785;162900786 COCONUT:(CNP0168813);SUPERNATURAL:(SN0150136);PUBCHEM:(101173826 163188160 163195114 162900785 162900786);LOTUS:(Q105116191 Q105116193) 271581186 411.179 571 9.515 731128865035896773 731117800336019634 6148 +1 1 0.351 0.351 -280.119 1.000 1.000 226.576 C18H27NO4 [M + H]+ C18H28NO4+ WMWLURSWELRQLQ InChI=1S/C18H27NO4/c1-12(2)8-6-4-5-7-9-15(20)19-11-13-10-14(22-3)16(21)18-17(13)23-18/h6,8,10,12,17-18,21H,4-5,7,9,11H2,1-3H3,(H,19,20) N-({5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl}methyl)-8-methylnon-6-enamide CC(C)C=CCCCCC(=O)NCC1=CC(=C(C2C1O2)O)OC 1.600 162817845 COCONUT:(CNP0075754);SUPERNATURAL:(SN0414532);PUBCHEM:(162817845) 3145730 322.202 571 9.516 731128928927730069 731117800377962678 6149 +1 1 0.098 0.098 -195.415 1.000 0.943 73.802 C22H20N2O3 [M + H]+ C22H21N2O3+ COPARCJPIHOZSB InChI=1S/C22H20N2O3/c25-20(14-16-8-3-1-4-9-16)23-19-13-7-12-18(15-19)21(22(26)24-27)17-10-5-2-6-11-17/h1-13,15,21,27H,14H2,(H,23,25)(H,24,26) N-hydroxy-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]acetamide C1=CC=C(C=C1)CC(=O)NC2=CC=CC(=C2)C(C3=CC=CC=C3)C(=O)NO 3.100 135320538 PUBCHEM:(135320538) 2 361.155 571 9.518 731129022100000268 731117800419905722 6150 +1 1 0.008 0.008 -444.079 1.000 0.998 70.984 C25H35NO7 [M + H]+ C25H36NO7+ LZERGKNRPCCRIG InChI=1S/C25H35NO7/c1-14-6-9-19(28)10-8-15(2)12-22(26-24(30)18(5)27)33-23-16(3)21(13-20(29)11-7-14)32-25(31)17(23)4/h6-8,10-12,16,18-22,27-29H,9,13H2,1-5H3,(H,26,30) 2,18-Seco-Lankacidinol A CC1C2CC(C=CC(=CCC(C=CC(=CC(OC1=C(C(=O)O2)C)NC(=O)C(C)O)C)O)C)O 1.900 163059142;163059143;139589503 COCONUT:(CNP0347262);SUPERNATURAL:(SN0219404);MESH:(139589503);PUBCHEM:(163059142 163059143 139589503);LOTUS:(Q105159827);PUBMED:(null) 271581254 462.249 571 9.520 731128870459131878 731117800457654462 6151 +1 1 0.050 0.141 -210.915 1.000 1.000 277.286 C23H30O2 [M + H]+ C23H31O2+ HGGVUZHIUHCATB InChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25) (2Z,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid CC(=CC(=O)O)C=CC=C(C)C1=CC2=C(C=C1)C(CCC2(C)C)(C)C 7.500 9862704;5289250;21158866;3334074;88398780 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(9862704 5289250 21158866 3334074 88398780);DSSTox:(DTXSID101112756);PUBMED:(null) 137455730754 339.232 571 9.521 731128890080086114 731117800495403202 6152 +1 1 0.051 0.051 -302.089 1.000 0.992 37.416 C15H17NO3 [M + Na]+ C15H17NNaO3+ CZQKPPFDMMHBHV InChI=1S/C15H17NO3/c1-2-3-10-19-14(18)16-12-7-5-4-6-11(12)13(17)15(16)8-9-15/h4-7H,2-3,8-10H2,1H3 Spiro(cyclopropane-1,2'(2H)-indole)-1'(3'H)-carboxylic acid, 3'-oxo-, butyl ester CCCCOC(=O)N1C2=CC=CC=C2C(=O)C13CC3 2.900 3061598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3061598);DSSTox:(DTXSID50229704) 137506062338 282.111 571 9.521 731128978135305176 731117800533151942 6153 +1 1 0.129 0.374 -118.539 0.991 0.606 17.925 C23H28O7 [M + Na]+ C23H28NaO7+ YBZZAVZIVCBPDJ InChI=1S/C23H28O7/c1-12-7-13-8-15(25-3)19(26-4)21(27-5)17(13)18-14(10-23(12,2)24)9-16-20(22(18)28-6)30-11-29-16/h8-9,12,24H,7,10-11H2,1-6H3 3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-10-ol CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3CC1(C)O)OCO4)OC)OC)OC)OC 3.900 59203477;72530274 COCONUT:(CNP0329434);SUPERNATURAL:(SN0446219);PUBCHEM:(59203477 72530274);LOTUS:(Q105346138) 271581186 439.174 571 9.522 731128930844527019 731117800579289290 6154 +1 1 0.049 0.049 -405.460 0.999 0.994 30.317 C17H13NO6S [M + H]+ C17H14NO6S+ RLZFUGVEEJGLAF InChI=1S/C17H13NO6S/c19-13(11-5-6-14-15(9-11)24-8-7-23-14)10-18-17(20)12-3-1-2-4-16(12)25(18,21)22/h1-6,9H,7-8,10H2 2-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one C1COC2=C(O1)C=CC(=C2)C(=O)CN3C(=O)C4=CC=CC=C4S3(=O)=O 1.700 2815170 CHEBI:(109081);PUBCHEM:(2815170);PUBMED 98 360.053 571 9.522 731128987060784236 731117800617038030 6155 +1 1 0.634 0.634 -66.049 1.000 0.500 109.343 C23H28O7 [M + H3N + H]+ C23H32NO7+ MFIHSKBTNZNJIK InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3 Magnolin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC 2.900 101145316;21722943;163081076;5319210;102403082;10454576;131708090;132146780;13889713;13889714;139394272;169234;49855221 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0387711);HMDB:(HMDB0251852);BloodExposome:(169234 21722943 13889713 5319210);SUPERNATURAL:(SN0224101);MESH:(169234 5319210 13889713 21722943);PUBCHEM:(101145316 21722943 163081076 5319210 102403082 10454576 131708090 132146780 13889713 13889714 139394272 169234 49855221);DSSTox:(DTXSID10953134);LOTUS:(Q72488080 Q105162698 Q104171631 Q105162699 Q104400369);PUBMED:(null);KNAPSACK:(MFIHSKBTNZNJIK-UHFFFAOYSA-N) 137731506270 434.218 571 9.522 731128902956599472 731117800658981074 6156 +1 2 0.116 0.116 -186.282 0.080 0.079 47.787 C12H17NO5S [M + H]+ C12H18NO5S+ GQMUAIGDZYVNPN InChI=1S/C12H17NO5S/c1-9(2)18-11-6-4-3-5-10(11)13-19(16,17)8-7-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15) 3-[(2-Propan-2-yloxyphenyl)sulfamoyl]propanoic acid CC(C)OC1=CC=CC=C1NS(=O)(=O)CCC(=O)O 1.200 28514358 PUBCHEM:(28514358) 2 288.089 571 9.523 731128948187974255 731117800700924118 6157 +1 1 0.067 0.067 -376.407 1.000 0.999 65.965 C30H27N3O5 [M + H]+ C30H28N3O5+ JJEBPVPWQLCYMF InChI=1S/C30H27N3O5/c1-37-25-10-6-3-7-20(25)16-32-17-26(34)33-24(29(32)35)15-22-21-8-4-5-9-23(21)31-27(22)28(33)18-11-13-19(14-12-18)30(36)38-2/h3-14,24,28,31H,15-17H2,1-2H3 methyl 4-{6-[(2-methoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),11,13,15-tetraen-2-yl}benzoate COC1=CC=CC=C1CN2CC(=O)N3C(C2=O)CC4=C(C3C5=CC=C(C=C5)C(=O)OC)NC6=CC=CC=C46 3.800 16398545;135639318;1748655;1748656;3535086 COCONUT:(CNP0374192);SUPERNATURAL:(SN0166899);PUBCHEM:(16398545 135639318 1748655 1748656 3535086) 3145730 510.203 571 9.523 731128895893391491 731117800738672858 6158 +1 1 0.065 0.065 -280.657 0.927 0.830 55.224 C16H18N2O6S [M + K]+ C16H18KN2O6S+ JAMKKHBARFOEDV InChI=1S/C16H18N2O6S/c1-18(2)25(21,22)14-7-5-12(6-8-14)16(20)24-11-15(19)17-10-13-4-3-9-23-13/h3-9H,10-11H2,1-2H3,(H,17,19) 4-(Dimethylsulfamoyl)benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)NCC2=CC=CO2 0.900 2428192 CHEBI:(109004);PUBCHEM:(2428192);PUBMED:(null) 98 405.051 571 9.524 731128951233038969 731117800780615902 6159 +1 3 0.390 0.390 -98.810 0.011 0.021 59.914 C14H18O8P2 [M + H]+ C14H19O8P2+ UNENWFIQOMKUDI InChI=1S/C14H18O8P2/c1-3-13(7-8-13)23(17,18)21-11(15)5-6-12(16)22-24(19,20)14(4-2)9-10-14/h3-6H,1-2,7-10H2,(H,17,18)(H,19,20) (1-ethenylcyclopropyl)-[(Z)-4-[(1-ethenylcyclopropyl)-hydroxyphosphoryl]oxy-4-oxobut-2-enoyl]oxyphosphinic acid C=CC1(CC1)P(=O)(O)OC(=O)C=CC(=O)OP(=O)(C2(CC2)C=C)O -0.100 87614361 PUBCHEM:(87614361) 2 377.056 571 9.524 731128900960110747 731117800822558946 6160 +1 1 0.029 0.029 -279.917 1.000 0.996 50.790 C16H12ClN3O5 [M + H]+ C16H13ClN3O5+ DETAVOCKUSZWIB InChI=1S/C16H12ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,18-19,21-23H 3-(3-chloro-4-hydroxyanilino)-4-(2-nitrophenyl)-1H-pyrrole-2,5-diol C1=CC=C(C(=C1)C2=C(NC(=C2NC3=CC(=C(C=C3)O)Cl)O)O)[N+](=O)[O-] 3.900 67434814;163144168 COCONUT:(CNP0477189);SUPERNATURAL:(SN0465894);PUBCHEM:(67434814 163144168) 3145730 362.054 571 9.524 731128911022246121 731117800860307686 6161 +1 1 0.789 0.792 -160.222 1.000 1.000 56.764 C18H36N2O3 [M + H]+ C18H37N2O3+ PDQICKRFOKDJCH InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) Nalpha-Lauroyl-L-Lysine CCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O 2.200 9927445;87250254;139729958;101041 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0300838);NORMAN:(NS00056007);HMDB:(HMDB0242036);LIPIDMAPS:(LMFA08020262);SUPERNATURAL:(SN0282615);PUBCHEM:(9927445 87250254 139729958 101041);DSSTox:(DTXSID50974823);LOTUS:(Q76414812);PUBMED:(null) 139875057738 329.281 572 9.525 731128953766398651 731117800944193774 6163 +1 1 0.111 0.111 -290.391 1.000 1.000 263.060 C23H33NO2 [M + H]+ C23H34NO2+ BADPUGUHZNXNLE InChI=1S/C23H33NO2/c1-2-3-4-5-6-8-12-20(13-9-7-10-16-23(25)26)17-21-14-11-15-22(18-21)19-24/h10-11,14-16,18,20H,2-9,12-13,17H2,1H3,(H,25,26) 7-[(3-cyanophenyl)methyl]pentadec-2-enoic acid CCCCCCCCC(CCCC=CC(=O)O)CC1=CC(=CC=C1)C#N 7.900 162856935;162856936;162856937 COCONUT:(CNP0119814);SUPERNATURAL:(SN0020045);PUBCHEM:(162856935 162856936 162856937) 3145730 356.259 572 9.526 731128957855845128 731117800981942514 6164 +1 1 0.120 0.120 -285.230 1.000 0.998 29.452 C15H17NO3 [M + H]+ C15H18NO3+ JJFGJQNWIJPCAN InChI=1S/C15H17NO3/c1-3-4-5-6-7-11(2)8-9-12(17)14-13(18)10-16-15(14)19/h3-9,17H,10H2,1-2H3,(H,16,19) Ravenic Acid CC=CC=CC=C(C)C=CC(=C1C(=O)CNC1=O)O 3.300 101203699;76169900;54682832 COCONUT:(CNP0412452);MiMeDB:(MMDBc0009695);CHEBI:(66291);SUPERNATURAL:(SN0102798 SN0166932);MESH:(54682832);PUBCHEM:(101203699 76169900 54682832);LOTUS:(Q27134834 Q105106354 Q105129618);PUBMED:(null);KNAPSACK:(JJFGJQNWIJPCAN-UHFFFAOYSA-N) 1345323126 260.128 572 9.526 731128910707673314 731117801023885558 6165 +1 1 0.091 0.091 -268.706 1.000 0.921 41.578 C23H27NO2 [M + Na]+ C23H27NNaO2+ ALUJTCJXAJJGQS InChI=1S/C23H28NO2/c1-5-25-18-22(23(24(3)4)26-6-2)21(20-15-11-8-12-16-20)17-19-13-9-7-10-14-19/h7-18H,5-6H2,1-4H3/q+1 N-[Ethoxy[(1Z,3Z)-1-ethoxy-3,4-diphenyl-1,3-butadiene-2-yl]methylene]-N,N-dimethylaminium CCOC=C(C(=CC1=CC=CC=C1)C2=CC=CC=C2)C(=[N+](C)C)OCC 5.300 101335247;16153172 PUBCHEM:(101335247 16153172) 2 372.194 572 9.527 731128961890765631 731117801061634298 6166 +1 1 0.064 0.064 -604.827 1.000 0.996 55.271 C29H32N2O7 [M + H]+ C29H33N2O7+ NOHDIBNMFNLOAX InChI=1S/C29H32N2O7/c1-4-6-17-36-24-12-14-25(15-13-24)37-20-28(32)31-30-19-21-7-16-26(27(18-21)35-5-2)38-29(33)22-8-10-23(34-3)11-9-22/h7-16,18-19H,4-6,17,20H2,1-3H3,(H,31,32) [4-[[[2-(4-Butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate CCCCOC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OC)OCC 5.800 9639820;5943827;3874514 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9639820 5943827 3874514) 67108866 521.229 572 9.528 731128913467525375 731117801103577342 6167 +1 1 0.042 0.042 -549.731 1.000 0.352 172.003 C29H35NO7 [M + H]+ C29H36NO7+ KVBLHLYCULWWIK InChI=1S/C29H35NO7/c1-30-17-20-10-21(15-23(32)11-20)24(12-19-6-9-26(34)29(14-19)37-3)27(35)16-22(31)7-4-18-5-8-25(33)28(13-18)36-2/h5-6,8-11,13-15,22,24,30-34H,4,7,12,16-17H2,1-3H3 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-2-{3-hydroxy-5-[(methylamino)methyl]phenyl}heptan-3-one CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(CCC3=CC(=C(C=C3)O)OC)O 3.400 162838414;162838415 COCONUT:(CNP0099485);SUPERNATURAL:(SN0196204);PUBCHEM:(162838414 162838415) 3145730 510.249 572 9.529 731129053838298990 731117801145520386 6168 +1 1 0.229 0.229 -37.439 1.000 1.000 164.741 C15H22 [M + H]+ C15H23+ AQQFCRQYFDNHOU InChI=1S/C15H22/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,9-10,12H,2,5,8,11H2,1,3-4H3 2,6,6-trimethyl-9-methylidenecycloundeca-1,3,7-triene CC1=CCCC(=C)C=CC(CC=C1)(C)C 4.700 162843919 COCONUT:(CNP0104684);SUPERNATURAL:(SN0012750);PUBCHEM:(162843919);LOTUS:(Q104916999 Q104917000) 271581186 203.180 572 9.529 731128914696456480 731117801187463430 6169 +1 1 0.237 0.237 -232.754 1.000 0.973 194.115 C23H27NO2 [M + H]+ C23H28NO2+ ZMSFODUWJLWJOE InChI=1S/C23H27NO2/c1-15-14-18-16-8-5-6-9-19(16)24-20(18)17-10-13-23(4,26-21(15)17)12-7-11-22(2,3)25/h5-6,8-10,13-14,24-25H,7,11-12H2,1-4H3 5-{3,5-dimethyl-3H,11H-pyrano[3,2-a]carbazol-3-yl}-2-methylpentan-2-ol CC1=CC2=C(C3=C1OC(C=C3)(C)CCCC(C)(C)O)NC4=CC=CC=C42 5.300 131750980 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0320509);HMDB:(HMDB0030226);SUPERNATURAL:(SN0474584);PUBCHEM:(131750980);DSSTox:(DTXSID901162155);PUBCHEMANNOTATIONDRUG:(null) 137492430858 350.212 572 9.530 731128954085165761 731117801233600778 6170 +1 1 0.954 0.954 -100.496 1.000 0.996 71.583 C15H19NO2 [M + H]+ C15H20NO2+ ICMXQLGIFUXUMR InChI=1S/C15H19NO2/c1-18-14-8-5-13(6-9-14)7-10-15(17)16-11-3-2-4-12-16/h5-10H,2-4,11-12H2,1H3 (Z)-3-(4-methoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one COC1=CC=C(C=C1)C=CC(=O)N2CCCCC2 2.989 762398;780754;1678131 SUPERNATURAL:(SN0141949);PUBCHEM:(762398 780754 1678131);DSSTox:(DTXSID90354029);PUBMED:(null) 137440002114 246.149 572 9.531 731129055021092729 731117801271349518 6171 +1 1 0.889 0.912 -47.114 1.000 1.000 131.345 C23H28O7 [M + H]+ C23H29O7+ MFIHSKBTNZNJIK InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3 Magnolin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC 2.900 101145316;21722943;163081076;5319210;102403082;10454576;131708090;132146780;13889713;13889714;139394272;169234;49855221 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0387711);HMDB:(HMDB0251852);BloodExposome:(169234 21722943 13889713 5319210);SUPERNATURAL:(SN0224101);MESH:(169234 5319210 13889713 21722943);PUBCHEM:(101145316 21722943 163081076 5319210 102403082 10454576 131708090 132146780 13889713 13889714 139394272 169234 49855221);DSSTox:(DTXSID10953134);LOTUS:(Q72488080 Q105162698 Q104171631 Q105162699 Q104400369);PUBMED:(null);KNAPSACK:(MFIHSKBTNZNJIK-UHFFFAOYSA-N) 137731506270 417.192 572 9.532 731128993092193476 731117801313292562 6172 +1 1 0.353 0.394 -187.001 1.000 1.000 61.317 C18H15NO4 [M + H]+ C18H16NO4+ OQKGOEOSXXHWFQ InChI=1S/C18H15NO4/c1-21-10-5-4-9-6-13-15-12(18(20)19-13)8-14(22-2)17(23-3)16(15)11(9)7-10/h4-8H,1-3H3,(H,19,20) Aristolactam Biii COC1=CC2=C3C4=C(C=C2C=C1)NC(=O)C4=CC(=C3OC)OC 3.200 14526428 COCONUT:(CNP0147459);SUPERNATURAL:(SN0272492);PUBCHEM:(14526428);LOTUS:(Q105196910);PUBMED:(null);KNAPSACK:(OQKGOEOSXXHWFQ-UHFFFAOYSA-N) 271581266 310.108 572 9.534 731128913849207050 731117801355235606 6173 +1 1 0.104 0.104 -373.311 0.999 0.818 50.517 C33H36N2O9 [M + Na]+ C33H36N2NaO9+ KHAASIRFWZWIJX InChI=1S/C33H36N2O9/c1-40-21-13-12-19(16-22(21)41-2)27-28(20-17-23(42-3)31(44-5)24(18-20)43-4)30(33(39)35-15-9-7-11-26(35)37)29(27)32(38)34-14-8-6-10-25(34)36/h6-7,10-13,16-18,27-30H,8-9,14-15H2,1-5H3 Piperarborenine D COC1=C(C=C(C=C1)C2C(C(C2C(=O)N3CCC=CC3=O)C(=O)N4CCC=CC4=O)C5=CC(=C(C(=C5)OC)OC)OC)OC 3.000 56925691 MESH:(56925691);PUBCHEM:(56925691);PUBMED:(null) 70 627.232 572 9.539 731128927975623047 731117801392984346 6174 +1 1 0.055 0.055 -440.664 0.999 0.988 21.446 C28H25NO7 [M + Na]+ C28H25NNaO7+ VWOPTGJFDANEDB InChI=1S/C28H25NO7/c1-33-18-8-6-17(7-9-18)10-11-29-27(31)13-20(21-12-25-26(14-23(21)30)36-16-35-25)22-15-34-24-5-3-2-4-19(24)28(22)32/h2-9,12,14-15,20,30H,10-11,13,16H2,1H3,(H,29,31) 3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxo-4H-chromen-3-yl)propanamide COC1=CC=C(C=C1)CCNC(=O)CC(C2=CC3=C(C=C2O)OCO3)C4=COC5=CC=CC=C5C4=O 3.900 129894964;125428708;125428709 COCONUT:(CNP0387116);SUPERNATURAL:(SN0402067);PUBCHEM:(129894964 125428708 125428709) 3145730 510.153 573 9.546 731128954890472140 731117801472676130 6176 +1 1 0.094 0.094 -222.583 1.000 0.824 32.374 C21H24O5 [M + Na]+ C21H24NaO5+ RCZMWVKBVFOCEE InChI=1S/C21H24O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7,9-10,13,22-24H,6,8,11H2,1-3H3 Glyasperin C CC(=CCC1=C(C2=C(C=C1O)OCC(C2)C3=C(C=C(C=C3)O)O)OC)C 4.500 45783134;26236655;480859 COCONUT:(CNP0230057);CHEBI:(69089);SUPERNATURAL:(SN0322026);PUBCHEM:(45783134 26236655 480859);DSSTox:(DTXSID40162055);LOTUS:(Q27137430 Q105234084);PUBMED:(null);KNAPSACK:(RCZMWVKBVFOCEE-UHFFFAOYSA-N) 137710534770 379.152 573 9.546 731129055667015556 731117801430733086 6175 +1 1 0.082 0.082 -213.781 1.000 1.000 143.219 C18H35NO4 [M + H]+ C18H36NO4+ SKQJGJRJUUIYLC InChI=1S/C18H35NO4/c1-17(2)6-5-8-20-10-12-22-14-15-23-13-11-21-9-7-19-16-18(3)4/h17-19H,7-16H2,1-4H3 2-methyl-N-[2-[2-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethoxy]ethoxy]ethyl]propan-1-amine CC(C)CNCCOCCOCCOCCOCC#CC(C)C 1.900 142615957 PUBCHEM:(142615957) 2 330.265 573 9.546 731129061388046223 731117801514619174 6177 +1 1 0.740 0.781 -82.585 1.000 1.000 211.714 C22H24O6 [M + H]+ C22H25O6+ HTBWBWWADZJXID InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3 Wuweizisu C CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3 5.000 13652149;13652150;119112;443027 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258167);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(443027 119112);SUPERNATURAL:(SN0134694);MESH:(119112 443027 13652150);FooDB:(FDB029998);PUBCHEM:(13652149 13652150 119112 443027);GNPS:(CCMSLIB00000851724);COCONUT:(CNP0233097);CHEBI:(10044);KEGG:(C10893);DSSTox:(DTXSID101317497);LOTUS:(Q105033361 Q27108563 Q105033360);PUBMED:(null);KNAPSACK:(HTBWBWWADZJXID-UHFFFAOYSA-N) 138335490430 385.165 573 9.546 731128927807850867 731117801556562218 6178 +1 1 0.522 0.522 -232.624 1.000 1.000 148.834 C20H23NO5 [M + H]+ C20H24NO5+ FRTBVNGOQKIFQJ InChI=1S/C20H23NO5/c1-15(22)25-18-11-10-17(14-19(18)26-16(2)23)8-4-5-9-20(24)21-12-6-3-7-13-21/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3 [2-acetyloxy-4-[(1E,3E)-5-oxo-5-piperidin-1-ylpenta-1,3-dienyl]phenyl] acetate CC(=O)OC1=C(C=C(C=C1)C=CC=CC(=O)N2CCCCC2)OC(=O)C 2.800 70693855 PUBCHEM:(70693855);PUBMED:(null) 66 358.165 573 9.547 731128986125454433 731117801594310958 6179 +1 1 0.024 0.024 -353.289 1.000 1.000 200.314 C21H23NO5 [M + H]+ C21H24NO5+ GOBAHDSZQSGFJC InChI=1S/C21H23NO5/c1-22(11-10-16-4-7-17(24-2)19(12-16)25-3)21(23)9-6-15-5-8-18-20(13-15)27-14-26-18/h4-9,12-13H,10-11,14H2,1-3H3 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)C=CC2=CC3=C(C=C2)OCO3 3.500 6443386;189604 COCONUT:(CNP0304789);SUPERNATURAL:(SN0110855);PUBCHEM:(6443386 189604);LOTUS:(Q105013614 Q105013611) 271581186 370.165 573 9.549 731128979976604662 731117801636254002 6180 +1 1 0.046 0.046 -522.393 1.000 1.000 58.969 C28H25NO7 [M + H]+ C28H26NO7+ VWOPTGJFDANEDB InChI=1S/C28H25NO7/c1-33-18-8-6-17(7-9-18)10-11-29-27(31)13-20(21-12-25-26(14-23(21)30)36-16-35-25)22-15-34-24-5-3-2-4-19(24)28(22)32/h2-9,12,14-15,20,30H,10-11,13,16H2,1H3,(H,29,31) 3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxo-4H-chromen-3-yl)propanamide COC1=CC=C(C=C1)CCNC(=O)CC(C2=CC3=C(C=C2O)OCO3)C4=COC5=CC=CC=C5C4=O 3.900 129894964;125428708;125428709 COCONUT:(CNP0387116);SUPERNATURAL:(SN0402067);PUBCHEM:(129894964 125428708 125428709) 3145730 488.171 573 9.550 731128981511719948 731117801674002742 6181 +1 1 0.071 0.071 -149.121 1.000 1.000 113.158 C13H14O3 [M + H]+ C13H15O3+ CMQJLBJGHOIYQT InChI=1S/C13H14O3/c1-9(14)15-11-6-4-5-10-7-8-13(2,3)16-12(10)11/h4-8H,1-3H3 2,2-dimethyl-2H-chromen-8-yl acetate CC(=O)OC1=CC=CC2=C1OC(C=C2)(C)C 2.600 101088553 COCONUT:(CNP0000256);SUPERNATURAL:(SN0049946);PUBCHEM:(101088553) 3145730 219.102 573 9.550 731128932123789759 731117801711751482 6182 +1 1 0.073 0.073 -777.779 0.999 0.982 34.037 C44H46N4O9 [M + Na]+ C44H46N4NaO9+ FELRQFJTNYCUHG InChI=1S/C44H46N4O9/c1-4-21(2)43(54)56-34-17-30-39(53)37-33(52)16-27(19-49)55-41(37)38-36(31(20-50)23-6-5-7-26(51)12-23)28-10-11-47-42(46)29(28)13-24-9-8-22-15-35(45)48-18-25(22)14-32(24)44(34,3)57-40(30)38/h4-7,10-12,15-16,18,24,31-32,34,36,49-51,53H,8-9,13-14,17,19-20H2,1-3H3,(H2,45,48)(H2,46,47) 7,15-diamino-28-hydroxy-20-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-24-(hydroxymethyl)-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.0²,¹².0⁴,⁹.0¹⁴,¹⁹.0²²,²⁷.0²⁹,³³]tritriaconta-4(9),5,7,14,16,18,21,24,27,29(33)-decaen-31-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1CC2=C(C3=C(C4=C2OC1(C5CC6=CN=C(C=C6CCC5CC7=C(C4C(CO)C8=CC(=CC=C8)O)C=CN=C7N)N)C)OC(=CC3=O)CO)O 4.900 162791921;162791922 COCONUT:(CNP0006726);SUPERNATURAL:(SN0083496);PUBCHEM:(162791921 162791922) 3145730 797.315 573 9.551 731128939002448364 731117801749500222 6183 +1 1 0.084 0.088 -98.766 1.000 0.333 297.682 C15H22O2 [M + H]+ C15H23O2+ LKJQQYRLCYCQSR InChI=1S/C15H22O2/c1-10(2)5-8-14(16)12(4)13-7-6-11(3)15(17)9-13/h5-6,14,16H,7-9H2,1-4H3 5-(3-hydroxy-6-methylhept-5-en-2-ylidene)-2-methylcyclohex-2-en-1-one CC1=CCC(=C(C)C(CC=C(C)C)O)CC1=O 2.900 162858731;162858732 COCONUT:(CNP0121640);TeroMol:(TKC163322);SUPERNATURAL:(SN0207892);PUBCHEM:(162858731 162858732) 11534338 235.170 573 9.551 731128941112183287 731117801829192006 6185 +1 1 0.070 0.128 -169.362 1.000 1.000 260.675 C16H28O4 [M - H2O + H]+ C16H27O3+ RYONIJQOHUCRIK InChI=1S/C16H28O4/c1-19-12-8-14(18)13-6-7-15(20-16(13)9-12)10-2-4-11(17)5-3-10/h10-18H,2-9H2,1H3 2-(4-hydroxycyclohexyl)-7-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-ol COC1CC(C2CCC(OC2C1)C3CCC(CC3)O)O 1.600 163119355;163119356 COCONUT:(CNP0438591);SUPERNATURAL:(SN0018962);PUBCHEM:(163119355 163119356) 3145730 267.196 573 9.551 731128931209431477 731117801871135050 6186 +1 1 0.024 0.024 -504.712 0.753 0.677 39.468 C20H34N4O6 [M + Na]+ C20H34N4NaO6+ FAJWOZPORXESRW InChI=1S/C20H34N4O6/c1-23(2)6-7-24(3)18-16(30-17(12-25)19(18)26)11-21-20(27)22-13-8-14(28-4)10-15(9-13)29-5/h8-10,16-19,25-26H,6-7,11-12H2,1-5H3,(H2,21,22,27) 1-(3,5-dimethoxyphenyl)-3-[(3-{[2-(dimethylamino)ethyl](methyl)amino}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)methyl]urea CN(C)CCN(C)C1C(OC(C1O)CO)CNC(=O)NC2=CC(=CC(=C2)OC)OC 0.000 28961493;74577858;162796824 COCONUT:(CNP0012760);SUPERNATURAL:(SN0080405);PUBCHEM:(28961493 74577858 162796824);PUBMED 3145794 449.237 573 9.551 731129009470950766 731117801913078094 6187 +1 1 0.191 0.191 -101.024 1.000 1.000 204.920 C16H24O2 [M + H]+ C16H25O2+ CIUAVLQXCZTUGX InChI=1S/C16H24O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h6,8,10,12H,1,7,9,11H2,2-5H3 methyl 3,7,11-trimethyldodeca-2,6,9,11-tetraenoate CC(=C)C=CCC(=CCCC(=CC(=O)OC)C)C 5.400 163034645 COCONUT:(CNP0314032);SUPERNATURAL:(SN0046866);PUBCHEM:(163034645) 3145730 249.185 573 9.552 731129010586635652 731117801950826834 6188 +1 1 0.408 0.408 -229.978 1.000 1.000 200.551 C23H26O6 [M + H]+ C23H27O6+ HKPBKTJFDWPYQN InChI=1S/C23H26O6/c1-15(24)28-14-19-18-12-16(6-5-11-25-2)7-9-20(18)29-23(19)17-8-10-21(26-3)22(13-17)27-4/h5-10,12-13,19,23H,11,14H2,1-4H3 [2-(3,4-dimethoxyphenyl)-5-(3-methoxyprop-1-en-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate CC(=O)OCC1C(OC2=C1C=C(C=C2)C=CCOC)C3=CC(=C(C=C3)OC)OC 3.400 163058588;132989152 COCONUT:(CNP0346316);SUPERNATURAL:(SN0128217);PUBCHEM:(163058588 132989152) 3145730 399.181 573 9.552 731128965615307616 731117801992769878 6189 +1 1 0.044 0.044 -379.987 0.969 0.072 22.976 C42H48O12 [M + Na]+ C42H48NaO12+ RXMFKYAIUPCRJW InChI=1S/C42H48O12/c1-10-12-14-16-22(43)25-28-20(3)21(35(4,31(25)46)34(49)38(28,7)50)18-19-24(45)27-30-37(6)32(47)26(23(44)17-15-13-11-2)29-36(5,33(27)48)41(51)40(30,9)54-42(37,52)39(29,8)53-41/h10-21,28-30,43-45,50-52H,1-9H3 Trisorbicillinone D CC=CC=CC(=C1C2C(C(C(C1=O)(C(=O)C2(C)O)C)C=CC(=C3C4C5(C(=O)C(=C(C=CC=CC)O)C6C(C3=O)(C7(C4(OC5(C6(O7)C)O)C)O)C)C)O)C)O 3.800 75233720;139584781;46855100 COCONUT:(CNP0131183);SUPERNATURAL:(SN0337887);PUBCHEM:(75233720 139584781 46855100);LOTUS:(Q77375702) 271581186 767.304 573 9.553 731128933973477835 731117802068267358 6191 +1 1 0.073 0.073 -382.045 0.476 0.155 131.797 C43H53NO13 [M + H]+ C43H54NO13+ NAQAXPAMMSCFTM InChI=1S/C43H53NO13/c1-22-26(55-38(52)31(48)33(39(3,4)5)44-36(50)24-15-11-9-12-16-24)20-43(53)35(56-37(51)25-17-13-10-14-18-25)32-41(8,34(49)30(47)29(22)40(43,6)7)27(46)19-28-42(32,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,50) Butitaxel CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C(C)(C)C)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O 3.331 10056089;44317236;44357350 MESH:(10056089 44317236);PUBCHEM:(10056089 44317236 44357350);PUBMED 70 792.360 573 9.556 731128999505284365 731117802147959138 6192 +1 1 0.006 0.007 -297.717 1.000 0.963 238.177 C22H24NO2 [M + Na]+ C22H24NNaO2+ FHQADVMGAVYPEY InChI=1S/C22H24NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16-17H,1-4H3 CC(C)[C]=CC(C)(C)C(=NOC(=O)C1=CC=CC=C1)C2=CC=CC=C2 6.300 101003643 PUBCHEM:(101003643) 2 357.170 573 9.556 731129031197445759 731117802189902182 6194 +1 1 0.094 0.094 -252.954 0.963 0.965 25.050 C20H23FN4O4 [M + K]+ C20H23FKN4O4+ OBYWGZQWZRSRQU InChI=1S/C20H23FN4O4/c1-12(26)24(2)15-5-3-4-10-25-18(15)23-16(17(27)20(25)29)19(28)22-11-13-6-8-14(21)9-7-13/h6-9,15,27H,3-5,10-11H2,1-2H3,(H,22,28) 10-[acetyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide CC(=O)N(C)C1CCCCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F 1.400 54709829 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(54709829);PUBMED:(null) 16777282 441.132 573 9.557 731128945528785462 731117802345091442 6197 +1 1 0.235 0.235 -166.090 1.000 1.000 44.072 C22H26O7 [M + Na]+ C22H26NaO7+ BKBJBGBNWACESC InChI=1S/C22H26O7/c1-6-7-14-8-16(24-3)22(17(9-14)25-4)29-13(2)20(23)15-10-18(26-5)21-19(11-15)27-12-28-21/h6,8-11,13,20,23H,1,7,12H2,2-5H3 (-)-(7R,8R)-4,5-Methylenedioxy-3,3',5'-Trimethoxy-7-Hydroxy-1'-Allyl-8-O-4'-Neolignan CC(C(C1=CC2=C(C(=C1)OC)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC 4.000 14464325;162875789;76324797 COCONUT:(CNP0140919);SUPERNATURAL:(SN0027738);PUBCHEM:(14464325 162875789 76324797);LOTUS:(Q104937481);PUBMED:(null) 271581250 425.158 573 9.557 731129034435448493 731117802269593966 6196 +1 1 0.385 0.385 -303.669 1.000 0.986 129.336 C24H33NO7 [M + H]+ C24H34NO7+ KOEZVGVALFAIMS InChI=1S/C24H33NO7/c1-16(6-8-20(26)31-14-11-25-9-12-30-13-10-25)5-7-18-22(28-3)17(2)19-15-32-24(27)21(19)23(18)29-4/h5H,6-15H2,1-4H3 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(trideuteriomethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)OC 3.000 29983936;71750449;57369365 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(29983936 71750449 57369365);DSSTox:(DTXSID30157455) 137506062338 448.234 573 9.557 731129045562937085 731117802231845226 6195 +1 1 0.203 0.203 -149.533 1.000 1.000 132.754 C21H20O5 [M + H]+ C21H21O5+ ZTOSHCSZXSNVMA InChI=1S/C21H20O5/c1-4-13-7-15-19(9-18(13)26-12(2)3)23-10-16(21(15)22)14-5-6-17-20(8-14)25-11-24-17/h5-10,12H,4,11H2,1-3H3 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-(propan-2-yloxy)-4H-chromen-4-one CCC1=CC2=C(C=C1OC(C)C)OC=C(C2=O)C3=CC4=C(C=C3)OCO4 4.600 984110 COCONUT:(CNP0363978);SUPERNATURAL:(SN0479907);PUBCHEM:(984110) 3145730 353.139 573 9.558 731128955922270957 731117802382840182 6199 +1 1 0.748 0.748 -98.746 1.000 1.000 244.288 C20H20O4 [M + H]+ C20H21O4+ FMRNCDXSOOJISX InChI=1S/C20H20O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-11,21H,1-4H3 2-methoxy-4-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]phenol CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC(=C(C=C3)O)OC 4.900 10314175;71437692 COCONUT:(CNP0172594);SUPERNATURAL:(SN0089819);PUBCHEM:(10314175 71437692);LOTUS:(Q104997997 Q104997998);PUBMED:(null) 271581250 325.144 573 9.558 731128960900909854 731117802470920574 6201 +1 1 0.317 0.317 -377.569 1.000 0.995 62.325 C31H36N2O9 [M + H]+ C31H37N2O9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 581.250 573 9.558 731129063309037466 731117802424783226 6200 +1 1 0.081 0.081 -299.070 0.911 0.005 185.683 C19H32N4O5 [M + Na]+ C19H32N4NaO5+ ZFCANBWUFVEQTQ InChI=1S/C19H32N4O5/c1-19(2,3)28-18(24)22-9-8-21-17(20-4)23-12-13-10-14(25-5)16(27-7)15(11-13)26-6/h10-11H,8-9,12H2,1-7H3,(H,22,24)(H2,20,21,23) tert-butyl N-[2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate CC(C)(C)OC(=O)NCCNC(=NC)NCC1=CC(=C(C(=C1)OC)OC)OC 1.700 111377222 PUBCHEM:(111377222) 2 419.226 574 9.561 731128989254405264 731117802508669314 6202 +1 1 0.592 0.592 -146.460 1.000 1.000 93.816 C17H21NO4 [M + H]+ C17H22NO4+ APIXMWJMJACVBU InChI=1S/C17H21NO4/c1-7-17(2,3)18-15(19)9-8-12-10-13(20-4)16(22-6)14(11-12)21-5/h1,8-11H,2-6H3,(H,18,19) N-(1,1-Dimethyl-2-propynyl)-3,4,5-trimethoxycinnamamide CC(C)(C#C)NC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC 2.200 6433800 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(6433800);PUBCHEM:(6433800);DSSTox:(DTXSID801030854) 137506062342 304.155 574 9.561 731128991284448430 731117802559000966 6203 +1 1 0.363 0.363 -213.087 1.000 1.000 136.460 C23H31NO6 [M + H]+ C23H32NO6+ SVUBXPYZCQGUKF InChI=1S/C23H31NO6/c1-6-28-18-9-8-17(14-19(18)29-7-2)10-11-24-22(25)15-30-23-20(26-4)12-16(3)13-21(23)27-5/h8-9,12-14H,6-7,10-11,15H2,1-5H3,(H,24,25) N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2,6-dimethoxy-4-methylphenoxy)acetamide CCOC1=C(C=C(C=C1)CCNC(=O)COC2=C(C=C(C=C2OC)C)OC)OCC 4.200 7919228 PUBCHEM:(7919228) 2 418.223 574 9.562 731129075006951455 731117802638692750 6205 +1 1 0.190 0.190 -249.689 1.000 0.999 71.389 C15H15NO4 [M + H]+ C15H16NO4+ IDDJKHULLXYHRW InChI=1S/C15H15NO4/c1-3-20-15(19)13-9(2)16-12(14(13)18)8-10-5-4-6-11(17)7-10/h4-8,17-18H,3H2,1-2H3 Ethyl 4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate CCOC(=O)C1=C(C(=CC2=CC(=CC=C2)O)N=C1C)O 2.300 135406354;135494764;135708693 SUPERNATURAL:(SN0313960);PUBCHEM:(135406354 135494764 135708693) 1048578 274.108 574 9.562 731128990365895843 731117802684830098 6206 +1 1 0.045 0.045 -375.383 1.000 1.000 144.327 C29H30O7 [M + H]+ C29H31O7+ PFTQIYYJGQWSMC InChI=1S/C29H30O7/c1-33-19-12-17(10-16-4-2-5-18(30)11-16)29-21(13-19)27(31)22(15-36-29)23-14-35-25-8-7-24-20(6-3-9-34-24)26(25)28(23)32/h2,4-5,7-8,11-13,22-23,27-28,30-32H,3,6,9-10,14-15H2,1H3 4-{4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl}-6,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-3-ol COC1=CC(=C2C(=C1)C(C(CO2)C3COC4=C(C3O)C5=C(C=C4)OCCC5)O)CC6=CC(=CC=C6)O 3.800 162835448;162835449;162835450 COCONUT:(CNP0097101);SUPERNATURAL:(SN0284230);PUBCHEM:(162835448 162835449 162835450) 3145730 491.207 574 9.562 731129042584981209 731117802722578838 6207 +1 1 0.457 0.457 -83.323 1.000 1.000 175.378 C11H14O4 [M + H]+ C11H15O4+ JFWTZKQUFCDLNG InChI=1S/C11H14O4/c1-7(12)4-8-5-9(14-2)11(13)10(6-8)15-3/h5-6,13H,4H2,1-3H3 1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one CC(=O)CC1=CC(=C(C(=C1)OC)O)OC 1.100 177043 COCONUT:(CNP0272972);SUPERNATURAL:(SN0164387);PUBCHEM:(177043);DSSTox:(DTXSID5075076);PUBMED:(null) 137442099266 211.097 574 9.563 731128951933487748 731117802768716186 6208 +1 1 0.028 0.028 -339.184 1.000 1.000 133.038 C25H29NO7 [M + H]+ C25H30NO7+ ZPKJPOAILUYTMI InChI=1S/C25H29NO7/c1-15-14-16(10-11-18(15)31-3)22(27)20-21(17-8-6-9-19(32-4)24(17)33-5)26(12-7-13-30-2)25(29)23(20)28/h6,8-11,14,21,27H,7,12-13H2,1-5H3 5-(2,3-dimethoxyphenyl)-4-[hydroxy(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCOC)C3=C(C(=CC=C3)OC)OC)O)OC 3.400 41004241;41004242;5734884;98349303;98349305;2918951 COCONUT:(CNP0342265);SUPERNATURAL:(SN0476703);PUBCHEM:(41004241 41004242 5734884 98349303 98349305 2918951) 3145730 456.202 574 9.563 731128963589458762 731117802848407970 6210 +1 1 0.207 0.207 -123.086 1.000 1.000 185.729 C22H26O7 [M + H]+ C22H27O7+ BKBJBGBNWACESC InChI=1S/C22H26O7/c1-6-7-14-8-16(24-3)22(17(9-14)25-4)29-13(2)20(23)15-10-18(26-5)21-19(11-15)27-12-28-21/h6,8-11,13,20,23H,1,7,12H2,2-5H3 (-)-(7R,8R)-4,5-Methylenedioxy-3,3',5'-Trimethoxy-7-Hydroxy-1'-Allyl-8-O-4'-Neolignan CC(C(C1=CC2=C(C(=C1)OC)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC 4.000 14464325;162875789;76324797 COCONUT:(CNP0140919);SUPERNATURAL:(SN0027738);PUBCHEM:(14464325 162875789 76324797);LOTUS:(Q104937481);PUBMED:(null) 271581250 403.176 574 9.563 731128974859553719 731117802890351014 6211 +1 1 0.966 0.988 -28.981 1.000 1.000 48.588 C16H14O5 [M + H]+ C16H15O5+ HMUJXQRRKBLVOO InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 Ponciretin COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O 2.700 5118250;25201019;160481;1149877 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0253690);BloodExposome:(160481);LIPIDMAPS:(LMPK12140355);SUPERNATURAL:(SN0129865);MESH:(160481 25201019);FooDB:(FDB000610);PUBCHEM:(5118250 25201019 160481 1149877);GNPS:(CCMSLIB00000846117 CCMSLIB00003136797);COCONUT:(CNP0161664);NORMAN:(NS00042921);METACYC:(CPD-7080);PLANTCYC:(CPD-7080);CHEBI:(27552 193496);KEGG:(C05334);DSSTox:(DTXSID60963980);LOTUS:(Q105030691 Q105030690 Q3459109);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(HMUJXQRRKBLVOO-UHFFFAOYSA-N) 140449814910 287.092 574 9.565 731129063384534949 731117802928099754 6212 +1 1 0.206 0.206 -209.581 1.000 0.984 86.335 C18H18O7 [M + H]+ C18H19O7+ RZVSOQLQMZOBGL InChI=1S/C18H18O7/c1-12(19)24-16-8-9-22-10-15(17(16)25-13(2)20)11-23-18(21)14-6-4-3-5-7-14/h3-10,16-17H,11H2,1-2H3 Flexuvaroxepine A CC(=O)OC1C=COC=C(C1OC(=O)C)COC(=O)C2=CC=CC=C2 1.300 132579548 MESH:(132579548);PUBCHEM:(132579548);PUBMED:(null) 70 347.113 574 9.565 731128964902275925 731117802965848494 6213 +1 1 0.172 0.208 -359.427 1.000 1.000 50.976 C29H30N2O5 [M + H]+ C29H31N2O5+ VAZXOAQKSHWHQJ InChI=1S/C29H30N2O5/c1-20(2)24-13-10-21(3)16-26(24)35-19-28(32)31-30-18-23-11-14-25(27(17-23)34-4)36-29(33)15-12-22-8-6-5-7-9-22/h5-18,20H,19H2,1-4H3,(H,31,32) [2-Methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate CC1=CC(=C(C=C1)C(C)C)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C=CC3=CC=CC=C3)OC 6.200 4201043;9652877;6034953 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4201043 9652877 6034953) 67108866 487.223 574 9.565 731128973160860565 731117803188146614 6215 +1 1 0.044 0.044 -261.723 1.000 1.000 62.051 C26H27NO9 [M + H]+ C26H28NO9+ YDIDEFKKRKJYEO InChI=1S/C26H27NO9/c1-9(28)11-6-13-19(16(7-11)36-17-8-14(27)22(30)10(2)35-17)26(34)21-20(24(13)32)23(31)12-4-3-5-15(29)18(12)25(21)33/h3-6,9-10,14,16-17,22,28-30,32,34H,7-8,27H2,1-2H3 7-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-4,6,11-trihydroxy-9-(1-hydroxyethyl)-5,7,8,12-tetrahydrotetracene-5,12-dione CC1C(C(CC(O1)OC2CC(=CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)C(C)O)N)O 1.201 14839874;163054483;10028821 COCONUT:(CNP0339769);SUPERNATURAL:(SN0447266);PUBCHEM:(14839874 163054483 10028821) 3145730 498.176 574 9.566 731128974175882155 731117803230089658 6216 +1 1 0.121 0.212 -298.089 1.000 1.000 118.950 C20H23NO4 [M + H]+ C20H24NO4+ MTXCEBJJKJATFS InChI=1S/C20H23NO4/c1-21-7-6-14-10-18(22-2)19(23-3)11-15(14)16(21)8-13-4-5-17-20(9-13)25-12-24-17/h4-5,9-11,16H,6-8,12H2,1-3H3 1-(1,3-Benzodioxole-5-ylmethyl)-2-methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline CN1CCC2=CC(=C(C=C2C1CC3=CC4=C(C=C3)OCO4)OC)OC 3.500 56683488;11405101 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(56683488 11405101);PUBMED:(null) 16777282 342.170 574 9.566 731128980312148993 731117803267838398 6217 +1 1 0.075 0.075 -495.577 1.000 0.908 14.399 C31H36N2O6 [M + Na]+ C31H36N2NaO6+ LCZQXABUYLYUPK InChI=1S/C31H36N2O6/c1-18(2)13-24(28-26(34)14-31(3,4)15-27(28)35)32-16-25(29(36)37)33-30(38)39-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,18,23,25,34H,13-17H2,1-4H3,(H,33,38)(H,36,37) (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-((1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl)amino)propanoic acid CC(C)CC(=NCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O 4.800 135742628;135742633;136334288 COCONUT:(CNP0448159);PUBCHEM:(135742628 135742633 136334288) 2097154 555.247 574 9.566 731129064084983729 731117803305587138 6218 +1 1 0.307 0.307 -156.928 1.000 1.000 59.647 C18H18O7 [M + Na]+ C18H18NaO7+ RMVXQVNGKWJVSB InChI=1S/C18H18O7/c1-11(19)24-16-9-8-15(21)17(25-12(2)20)14(16)10-23-18(22)13-6-4-3-5-7-13/h3-10,15-17,21H,1-2H3 Cleistdienol A CC(=O)OC1C=CC(C(C1=COC(=O)C2=CC=CC=C2)OC(=O)C)O 0.900 137647258;132849052 SUPERNATURAL:(SN0329701);PUBCHEM:(137647258 132849052);PUBMED:(null) 1048642 369.095 574 9.567 731128979439733739 731117803343335878 6219 +1 1 0.050 0.050 -216.857 1.000 0.996 33.869 C21H24O6 [M + Na]+ C21H24NaO6+ DJHDOMQWAUJNKX InChI=1S/C21H24O6/c1-23-17-6-4-12(8-16(17)22)20-14-10-27-21(15(14)11-26-20)13-5-7-18(24-2)19(9-13)25-3/h4-9,14-15,20-22H,10-11H2,1-3H3 5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)O 2.600 163028450;163028451;124113001 COCONUT:(CNP0306528);SUPERNATURAL:(SN0067242);PUBCHEM:(163028450 163028451 124113001) 3145730 395.147 574 9.567 731128983973776470 731117803381084618 6220 +1 1 0.061 0.061 -189.588 1.000 0.037 151.387 C18H27N3O6 [M + Na]+ C18H27N3NaO6+ XUFZANSIOOLNOB InChI=1S/C18H27N3O6/c1-4-7-19-16(22)25-13-10-14(26-17(23)20-8-5-2)12-15(11-13)27-18(24)21-9-6-3/h10-12H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,21,24) [3,5-bis(propylcarbamoyloxy)phenyl] N-propylcarbamate CCCNC(=O)OC1=CC(=CC(=C1)OC(=O)NCCC)OC(=O)NCCC 3.300 139196556 PUBCHEM:(139196556) 2 404.179 574 9.567 731129024838880844 731117803423027662 6221 +1 1 0.706 0.706 -90.468 1.000 0.997 91.146 C16H19NO3 [M + H]+ C16H20NO3+ IAICLFDNTMSEJC InChI=1S/C16H19NO3/c18-11-14-6-4-13(10-15(14)12-19)5-7-16(20)17-8-2-1-3-9-17/h4-7,10-12,18-19H,1-3,8-9H2 3-[3,4-Bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-piperidin-1-ylprop-2-en-1-one C1CCN(CC1)C(=O)C=CC2=CC(=CO)C(=CO)C=C2 1.200 57069968 PUBCHEM:(57069968) 2 274.144 574 9.567 731128960963824424 731117803460776402 6222 +1 2 0.061 0.061 -368.693 0.118 0.390 61.373 C21H21N5O3 [M + H]+ C21H22N5O3+ HOOQLZPFGONGJY InChI=1S/C21H21N5O3/c1-13-16-12-22-21(25-26(16)20(23-13)14-8-6-5-7-9-14)24-15-10-17(27-2)19(29-4)18(11-15)28-3/h5-12H,1-4H3,(H,24,25) 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine CC1=C2C=NC(=NN2C(=N1)C3=CC=CC=C3)NC4=CC(=C(C(=C4)OC)OC)OC 3.600 9886746;25021197 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(9886746 25021197);DSSTox:(DTXSID30432411);PUBMED:(null) 137455730754 392.171 574 9.568 731128979116772321 731117803498525142 6223 +1 1 0.049 0.049 -201.748 0.116 0.418 33.643 C14H20F3N5O5 [M + H]+ C14H21F3N5O5+ NSSLVXAMOBZKTA InChI=1S/C14H20F3N5O5/c1-4-5-6-7(2)26-27-12-20-9(18)8-10(21-12)22(13(19-8)24-3)25-11(23)14(15,16)17/h7,9H,4-6,18H2,1-3H3,(H,20,21) [6-amino-2-[(2S)-hexan-2-yl]peroxy-8-methoxy-3,6-dihydropurin-9-yl] 2,2,2-trifluoroacetate CCCCC(C)OOC1=NC(C2=C(N1)N(C(=N2)OC)OC(=O)C(F)(F)F)N 2.700 118205696 PUBCHEM:(118205696) 2 396.151 574 9.568 731129005603802435 731117803578216926 6225 +1 1 0.238 0.238 -165.379 1.000 1.000 79.125 C15H17NO4 [M + H]+ C15H18NO4+ AURDTUXAHGKITB InChI=1S/C15H17NO4/c17-14(16-9-1-2-10-16)11-20-13-6-3-12(4-7-13)5-8-15(18)19/h3-8H,1-2,9-11H2,(H,18,19) (2E)-3-{4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]phenyl}prop-2-enoic acid C1CCN(C1)C(=O)COC2=CC=C(C=C2)C=CC(=O)O 1.949 43147719 PUBCHEM:(43147719) 2 276.124 574 9.569 731129010255285625 731117803615965666 6226 +1 1 0.416 0.416 -119.630 1.000 0.500 158.857 C21H24O6 [M + H3N + H]+ C21H28NO6+ RRMZKOOCNBRGQT InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3 1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propan-1-ol CC(C(C1=CC2=C(C=C1)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC 4.000 102586102;10067873;44566602;44566603;10785507 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0003557);HMDB:(HMDB0030826);CHEBI:(175784);SUPERNATURAL:(SN0333324);PUBCHEM:(102586102 10067873 44566602 44566603 10785507);DSSTox:(DTXSID601136193);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137492430954 390.192 574 9.570 731128972607212420 731117803657908710 6227 +1 1 0.554 0.554 -102.426 1.000 1.000 73.613 C20H17NO5 [M + H]+ C20H18NO5+ ZHYQCBCBTQWPLC InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3 Berlambine COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC 2.900 11066 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0284218);NORMAN:(NS00094778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(11066);SUPERNATURAL:(SN0470882);MESH:(11066);PUBCHEM:(11066);DSSTox:(DTXSID70203389);LOTUS:(Q27259321);PUBMED:(null);KNAPSACK:(ZHYQCBCBTQWPLC-UHFFFAOYSA-N) 137798877270 352.118 574 9.570 731129023085661748 731117803695657450 6228 +1 2 0.057 0.057 -716.495 0.424 0.364 119.797 C42H51NO12 [M + H]+ C42H52NO12+ ALJOGAFJSIQMPB InChI=1S/C42H51NO12/c1-10-30(45)52-32-25(5)21-42(50)31(32)33(51-27(7)44)26(6)34(53-38(47)23(2)3)35(54-39(48)28-15-12-11-13-16-28)37(41(8,9)19-18-24(4)36(42)46)55-40(49)29-17-14-20-43-22-29/h11-20,22-25,31-35,37,50H,6,10,21H2,1-5,7-9H3 4-(acetyloxy)-7-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-3-(propanoyloxy)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate CCC(=O)OC1C(CC2(C1C(C(=C)C(C(C(C(C=CC(C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)OC(=O)C)O)C 6.200 162855110;71573820;78117504 COCONUT:(CNP0117848);TeroMol:(TKC162780);SUPERNATURAL:(SN0008695);PUBCHEM:(162855110 71573820 78117504) 11534338 762.349 574 9.571 731128983285910582 731117803733406190 6229 +1 1 0.456 0.456 -278.869 1.000 1.000 61.188 C31H36N2O6 [M + H]+ C31H37N2O6+ ZBKDZFAGSBEZLG InChI=1S/C31H36N2O6/c1-19(2)16-32-30(34)29-23(31(35)33-12-4-3-5-13-33)9-8-22(20-6-10-24-26(14-20)38-17-36-24)28(29)21-7-11-25-27(15-21)39-18-37-25/h6-11,14-15,19,22-23,28-29H,3-5,12-13,16-18H2,1-2H3,(H,32,34) 5,6-bis(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide CC(C)CNC(=O)C1C(C=CC(C1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C(=O)N6CCCCC6 4.800 53242460;75987720 COCONUT:(CNP0155443);SUPERNATURAL:(SN0465929);PUBCHEM:(53242460 75987720);LOTUS:(Q105370677) 271581186 533.265 574 9.572 731129046582152980 731117803813097974 6231 +1 1 0.214 0.214 -183.292 1.000 0.854 53.739 C16H17NO3 [M + Na]+ C16H17NNaO3+ YJCGNRBTWXFYKZ InChI=1S/C16H17NO3/c1-19-14-8-5-7-12(10-14)16(18)17-11-13-6-3-4-9-15(13)20-2/h3-10H,11H2,1-2H3,(H,17,18) 3-methoxy-N-[(2-methoxyphenyl)methyl]benzamide COC1=CC=CC(=C1)C(=O)NCC2=CC=CC=C2OC 2.762 743724 SUPERNATURAL:(SN0451824);PUBCHEM:(743724);PUBMED:(null) 1048642 294.111 574 9.573 731129013459733947 731117803867623930 6232 +1 1 0.064 0.068 -530.083 1.000 0.562 45.975 C33H40N2O9 [M + H]+ C33H41N2O9+ QEVHRUUCFGRFIF InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 Apoplon COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.000 17750878;124541348;124576370;58985489;6603982;6604180;5326170;135243231;154497347;23616051;137705835;7568349;124080920;162945063;162945064;162945065;6419447;5701996;16757727;16758125;89901888;3001491;3084266;99722154;129010370;71751998;131708723;11039341;11498122;70023484;70324495;92852040;5052;5770;191498;12313223;12313224;12313228;122173193;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;49827059;18528817;143770515 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014351 HMDB0249385);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5770 5052);SUPERNATURAL:(SN0303503);HSDB:(50-55-5);MESH:(5052 5770);PUBCHEM:(17750878 124541348 124576370 58985489 6603982 6604180 5326170 135243231 154497347 23616051 137705835 7568349 124080920 162945063 162945064 162945065 6419447 5701996 16757727 16758125 89901888 3001491 3084266 99722154 129010370 71751998 131708723 11039341 11498122 70023484 70324495 92852040 5052 5770 191498 12313223 12313224 12313228 122173193 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 49827059 18528817 143770515);GNPS:(CCMSLIB00004680049);COCONUT:(CNP0215502);NORMAN:(NS00000355 NS00087114);METACYC:(CPD-21281);CHEBI:(28487 92652 91839 94619);KEGG:(C06539);DSSTox:(DTXSID30925499 DTXSID50858952 DTXSID7021237 DTXSID70937718 DTXSID80858364);LOTUS:(Q27164362 Q407841);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QEVHRUUCFGRFIF-UHFFFAOYSA-N) 137832438654 609.281 574 9.573 731129073220177917 731117803905372670 6233 +1 1 0.062 0.062 -339.563 1.000 0.999 129.452 C23H31NO2 [M + H]+ C23H32NO2+ RWUFSDSPFFBHHT InChI=1S/C23H31NO2/c1-16(2)14-22(25)23(26)18(4)9-7-8-17(3)12-13-19-15-24-21-11-6-5-10-20(19)21/h5-6,9-12,14-15,22-26H,7-8,13H2,1-4H3 12-(1H-indol-3-yl)-2,6,10-trimethyldodeca-2,6,10-triene-4,5-diol CC(=CC(C(C(=CCCC(=CCC1=CNC2=CC=CC=C21)C)C)O)O)C 5.500 163189244;14355505;162642184;162879611 COCONUT:(CNP0145208);TeroMol:(TKC027044);SUPERNATURAL:(SN0337334);PUBCHEM:(163189244 14355505 162642184 162879611);LOTUS:(Q105246758) 279969794 354.243 574 9.573 731128994883161295 731117804010230278 6235 +1 1 0.988 0.988 -40.104 1.000 1.000 73.040 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.129 574 9.573 731129048033382208 731117803964092930 6234 +1 1 0.490 0.490 -153.481 1.000 1.000 189.289 C21H24O6 [M + H]+ C21H25O6+ RRMZKOOCNBRGQT InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3 1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propan-1-ol CC(C(C1=CC2=C(C=C1)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC 4.000 102586102;10067873;44566602;44566603;10785507 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0003557);HMDB:(HMDB0030826);CHEBI:(175784);SUPERNATURAL:(SN0333324);PUBCHEM:(102586102 10067873 44566602 44566603 10785507);DSSTox:(DTXSID601136193);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137492430954 373.165 574 9.575 731128997424909542 731117804052173322 6236 +1 1 -Infinity -Infinity -238.504 1.000 0.919 38.268 C12H21N2O3S [M + H]+ C12H22N2O3S+ LXDHQIYRTRLZKI InChI=1S/C12H21N2O3S/c1-8(2)14-11(15)3-4-18-7-9-5-13-6-10(9)12(16)17/h3,8-10,13H,4-7H2,1-2H3,(H,14,15)(H,16,17) CC(C)NC(=O)[CH]CSCC1CNCC1C(=O)O -2.200 59411867 PUBCHEM:(59411867) 2 274.135 575 9.576 731129017146527186 731117804131865106 6238 +1 1 0.950 0.950 -62.231 1.000 1.000 90.016 C16H17NO4 [M + H]+ C16H18NO4+ GZWWKXIXYHBDDX InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC 2.100 14707485;72737951 COCONUT:(CNP0169010);SUPERNATURAL:(SN0119798);KEGG:(C10444);PUBCHEM:(14707485 72737951);LOTUS:(Q105024693 Q105024694);PUBMED:(null) 271581506 288.124 575 9.576 731128977170615245 731117804211556890 6240 +1 1 0.803 0.976 -74.467 1.000 1.000 95.385 C19H23NO3 [M + H]+ C19H24NO3+ HFKLKVAMFMBFCX InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,6-dien-1-one C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 4.226 85101233;10041277 COCONUT:(CNP0326642);SUPERNATURAL:(SN0124145);MESH:(10041277);PUBCHEM:(85101233 10041277);LOTUS:(Q105027373 Q105027372);PUBMED:(null) 271581254 314.176 575 9.577 731128988134526071 731117804253499934 6241 +1 1 0.032 0.032 -483.333 1.000 1.000 211.243 C22H29NO7 [M + H]+ C22H30NO7+ QGQXAMBOYWULFX InChI=1S/C22H29NO7/c1-14(4-6-18(24)29-12-9-23-7-10-28-11-8-23)3-5-16-20(25)15(2)17-13-30-22(27)19(17)21(16)26/h3,25-26H,4-13H2,1-2H3 2-morpholin-4-ylethyl 6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate CC1=C2COC(=O)C2=C(C(=C1O)CC=C(C)CCC(=O)OCCN3CCOCC3)O 2.900 29977541;57347653 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(29977541 57347653);DSSTox:(DTXSID70157454) 137506062338 420.202 575 9.578 731129010842488203 731117804295442978 6242 +1 1 0.173 0.173 -159.442 1.000 1.000 275.791 C12H12O4 [M + H]+ C12H13O4+ KVRKWGMQOATVAE InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3 7,8-dimethoxy-4-methyl-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2OC)OC 1.800 390797 COCONUT:(CNP0345179);PUBCHEM:(390797);PUBMED:(null) 2097218 221.081 575 9.579 731128982686125090 731117804341580326 6243 +1 1 0.051 0.051 -189.015 0.930 0.788 51.292 C12H22N2O3 [M + Na]+ C12H22N2NaO3+ PHVQZSVLJOWAMB InChI=1S/C12H22N2O3/c1-7(2)11(15)13-9-5-17-6-10(9)14-12(16)8(3)4/h7-10H,5-6H2,1-4H3,(H,13,15)(H,14,16) 2-methyl-N-[(3S,4R)-4-(2-methylpropanoylamino)oxolan-3-yl]propanamide CC(C)C(=O)NC1COCC1NC(=O)C(C)C 0.700 135209075 PUBCHEM:(135209075) 2 265.152 575 9.579 731129031700762250 731117804387717674 6244 +1 1 0.071 0.078 -181.489 1.000 0.988 46.095 C21H24O6 [M + K]+ C21H24KO6+ DJHDOMQWAUJNKX InChI=1S/C21H24O6/c1-23-17-6-4-12(8-16(17)22)20-14-10-27-21(15(14)11-26-20)13-5-7-18(24-2)19(9-13)25-3/h4-9,14-15,20-22H,10-11H2,1-3H3 5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)O 2.600 163028450;163028451;124113001 COCONUT:(CNP0306528);SUPERNATURAL:(SN0067242);PUBCHEM:(163028450 163028451 124113001) 3145730 411.121 575 9.580 731129000725826844 731117804425466414 6245 +1 3 0.033 0.033 -571.199 0.033 0.141 42.955 C37H47N5O5 [M + K]+ C37H47KN5O5+ SKBORIDSIITLJL InChI=1S/C37H47N5O5/c1-2-40-22-24-41(25-23-40)20-9-21-42-33(35(44)39-26-10-5-3-6-11-26)37-19-18-30(47-37)31(32(37)36(42)45)34(43)38-27-14-16-29(17-15-27)46-28-12-7-4-8-13-28/h4,7-8,12-19,26,30-33H,2-3,5-6,9-11,20-25H2,1H3,(H,38,43)(H,39,44) (1S,2S,5R,6R,7S)-2-N-cyclohexyl-3-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide CCN1CCN(CC1)CCCN2C(C34C=CC(O3)C(C4C2=O)C(=O)NC5=CC=C(C=C5)OC6=CC=CC=C6)C(=O)NC7CCCCC7 3.300 87049411;99756492;99756493;98180829;98180830;46504005 SUPERNATURAL:(SN0347681);PUBCHEM:(87049411 99756492 99756493 98180829 98180830 46504005) 1048578 680.318 575 9.582 731128988876917892 731117804463215154 6246 +1 2 0.036 0.036 -358.118 0.034 0.383 95.077 C29H40N4O12 [M + H]+ C29H41N4O12+ NWRITWKMEYMIEQ InChI=1S/C29H40N4O12/c1-5-16-17(8-7-15-11-33(9-10-34)12-18(25(38)39)21(15)32-29(30)31-3)19(26(40)41-4)14-43-27(16)45-28-24(42-6-2)23(37)22(36)20(13-35)44-28/h5,7-8,11-12,14,16-17,20,22-24,27-28,34-37H,1,6,9-10,13H2,2-4H3,(H3,30,31,38,39)/p+1 CCOC1C(C(C(OC1OC2C(C(C(=CO2)C(=O)OC)C=CC3=C[N+](=CC(=C3NC(=NC)N)C(=O)O)CCO)C=C)CO)O)O -0.441 TeroMol:(TKC159182 TKC159181) 8388608 637.273 575 9.582 731129154887471645 731117804505158198 6247 +1 1 0.103 0.103 -339.506 0.981 0.973 35.755 C34H38N2O10 [M + Na]+ C34H38N2NaO10+ ACSFIAACPMCYMR InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3 1-[3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O 2.900 14782642 COCONUT:(CNP0189294);SUPERNATURAL:(SN0002058);PUBCHEM:(14782642);LOTUS:(Q111255248 Q104085080 Q104909265);PUBMED:(null) 271581250 657.242 575 9.582 731128981662714903 731117804542906938 6248 +1 1 0.025 0.113 -216.926 1.000 1.000 114.285 C15H25NO2 [M + H]+ C15H26NO2+ OAPDZCLJAVKNSW InChI=1S/C15H25NO2/c1-5-7-12(17)14-11(16-8-6-2)9-15(3,4)10-13(14)18/h17H,5-10H2,1-4H3 2-Butyryl-5,5-dimethyl-3-(propylamino)cyclohex-2-en-1-one CCCC(=C1C(=NCCC)CC(CC1=O)(C)C)O 3.500 135423493;135498650;135977762 COCONUT:(CNP0269111);SUPERNATURAL:(SN0255026);PUBCHEM:(135423493 135498650 135977762);PUBMED:(null) 3145794 252.196 575 9.583 731128983072001068 731117804580655678 6249 +1 1 0.052 0.052 -430.036 1.000 1.000 71.830 C30H38N2O6 [M + H]+ C30H39N2O6+ AKKSYQOXWNGAJZ InChI=1S/C30H38N2O6/c1-19(2)25-29(35)37-24(18-22-15-11-8-12-16-22)28(34)32(6)26(20(3)4)30(36)38-23(27(33)31(25)5)17-21-13-9-7-10-14-21/h7-16,19-20,23-26H,17-18H2,1-6H3 6,12-dibenzyl-4,10-dimethyl-3,9-bis(propan-2-yl)-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)CC2=CC=CC=C2)C(C)C)C)CC3=CC=CC=C3 5.600 51694078;51694079;51694080;51694081;45782780 COCONUT:(CNP0045022);SUPERNATURAL:(SN0007964);PUBCHEM:(51694078 51694079 51694080 51694081 45782780) 3145730 523.281 575 9.583 731128983806004299 731117804693901898 6252 +1 1 0.222 0.222 -361.564 1.000 1.000 20.798 C30H38N2O6 [M + Na]+ C30H38N2NaO6+ AKKSYQOXWNGAJZ InChI=1S/C30H38N2O6/c1-19(2)25-29(35)37-24(18-22-15-11-8-12-16-22)28(34)32(6)26(20(3)4)30(36)38-23(27(33)31(25)5)17-21-13-9-7-10-14-21/h7-16,19-20,23-26H,17-18H2,1-6H3 6,12-dibenzyl-4,10-dimethyl-3,9-bis(propan-2-yl)-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)CC2=CC=CC=C2)C(C)C)C)CC3=CC=CC=C3 5.600 51694078;51694079;51694080;51694081;45782780 COCONUT:(CNP0045022);SUPERNATURAL:(SN0007964);PUBCHEM:(51694078 51694079 51694080 51694081 45782780) 3145730 545.263 575 9.583 731129011161255328 731117804618404418 6250 +1 1 0.885 0.885 -27.492 1.000 0.495 70.554 C24H30O8 [M + H3N + H]+ C24H34NO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 464.229 575 9.583 731129028114632290 731117804769399374 6253 +1 1 0.128 0.128 -292.708 1.000 1.000 56.737 C13H20N4O4 [M + Na]+ C13H20N4NaO4+ GBSPLYVCKRQDRS InChI=1S/C13H20N4O4/c1-9(17-7-12(20)15(3)13(21)8-17)4-16-5-10(18)14(2)11(19)6-16/h9H,4-8H2,1-3H3 4,4'-(1-Methyl-1,2-ethanediyl)bis(1-methyl-2,6-piperazinedione) CC(CN1CC(=O)N(C(=O)C1)C)N2CC(=O)N(C(=O)C2)C -1.000 16722850;10108597;126086 MESH:(126086);PUBCHEM:(16722850 10108597 126086);DSSTox:(DTXSID30914262);PUBMED:(null) 137438953542 319.137 575 9.585 731129157068509756 731117804807148114 6255 +1 2 0.328 0.328 -123.277 0.013 0.092 19.770 C11H20N4O2 [M + Na]+ C11H20N4NaO2+ NRFSRNQYQZSBOL InChI=1S/C11H20N4O2/c1-3-5-6-13-8-9(12)15(7-4-2)11(17)14-10(8)16/h13H,3-7,12H2,1-2H3,(H,14,16,17) 6-amino-5-(butylamino)-1-propylpyrimidine-2,4(1H,3H)-dione CCCCNC1=C(N(C(=O)NC1=O)CCC)N 1.100 2398074 CHEBI:(114635);PUBCHEM:(2398074);DSSTox:(DTXSID60368491);PUBMED:(null) 137438953570 263.147 575 9.585 731129046456323850 731117804849091158 6256 +1 1 0.235 0.235 -267.433 1.000 1.000 97.572 C34H38N2O10 [M + H]+ C34H39N2O10+ ACSFIAACPMCYMR InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3 1-[3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O 2.900 14782642 COCONUT:(CNP0189294);SUPERNATURAL:(SN0002058);PUBCHEM:(14782642);LOTUS:(Q111255248 Q104085080 Q104909265);PUBMED:(null) 271581250 635.260 575 9.586 731129074683990036 731117804891034202 6257 +1 1 0.523 0.523 -93.840 1.000 1.000 153.181 C13H12O3 [M + H]+ C13H13O3+ IDYPDRFMVHXYEC InChI=1S/C13H12O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h2-8H,9H2,1H3 3,4-Methylenedioxycinnamylideneacetone CC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 2.487 74012103;22947870;131751248 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0138868);HMDB:(HMDB0032035);CHEBI:(174092);SUPERNATURAL:(SN0143058);PUBCHEM:(74012103 22947870 131751248);DSSTox:(DTXSID901260860);LOTUS:(Q105111613 Q105111611);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(IDYPDRFMVHXYEC-UHFFFAOYSA-N) 137760866362 217.086 575 9.587 731128991582244025 731117804932977246 6258 +1 1 0.968 0.993 -10.530 1.000 1.000 97.506 C17H19NO5 [M + H]+ C17H20NO5+ VABYUUZNAVQNPG InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 Piplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O 2.100 637858;643764;442653 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030341);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637858);SUPERNATURAL:(SN0384788);MESH:(637858);PUBCHEM:(637858 643764 442653);GNPS:(CCMSLIB00000085410);COCONUT:(CNP0375642);CHEBI:(8241 92424);KEGG:(C10166);DSSTox:(DTXSID801029762);LOTUS:(Q7197361 Q27164161 Q105282615);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VABYUUZNAVQNPG-UHFFFAOYSA-N) 137832173950 318.134 575 9.587 731129047551037237 731117804974920290 6259 +1 1 0.379 0.379 -65.019 1.000 0.723 47.489 C24H30O8 [M + H]+ C24H31O8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 447.202 575 9.588 731128990240066712 731117805012669030 6260 +1 1 0.373 0.373 -115.739 0.971 0.764 9.222 C24H30O8 [M + Na]+ C24H30NaO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 469.184 575 9.588 731128998611897585 731117805050417770 6261 +1 1 0.435 0.435 -101.815 1.000 1.000 195.859 C20H22O5 [M + H]+ C20H23O5+ DEQFWTARHBGPKE InChI=1S/C20H22O5/c1-12-15-9-13(7-8-22-2)10-18(24-4)20(15)25-19(12)14-5-6-16(21)17(11-14)23-3/h5-12,19,21H,1-4H3 2-methoxy-4-[(2S,3S)-7-methoxy-5-[(E)-2-methoxyethenyl]-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol CC1C(OC2=C1C=C(C=C2OC)C=COC)C3=CC(=C(C=C3)O)OC 3.800 124115115 PUBCHEM:(124115115) 2 343.154 575 9.588 731129159635423827 731117805092360814 6262 +1 2 0.033 0.033 -274.150 0.068 0.608 68.837 C27H33NO9 [M + Na]+ C27H33NNaO9+ DYQMYRBYQRDVLF InChI=1S/C27H33NO9/c1-17(37-25(30)11-9-19-14-22(33-4)27(36-7)23(15-19)34-5)16-28-24(29)10-8-18-12-20(31-2)26(35-6)21(13-18)32-3/h8-15,17H,16H2,1-7H3,(H,28,29) 1-[3-(3,4,5-Trimethoxyphenyl)prop-2-enoylamino]propan-2-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate CC(CNC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC 3.900 4144169;6020428 PUBCHEM:(4144169 6020428) 2 538.208 575 9.588 731129021953199616 731117805134303858 6263 +1 1 0.226 0.226 -298.157 1.000 1.000 35.426 C34H38N2O10 [M - H2O + H]+ C34H37N2O9+ ACSFIAACPMCYMR InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3 1-[3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O 2.900 14782642 COCONUT:(CNP0189294);SUPERNATURAL:(SN0002058);PUBCHEM:(14782642);LOTUS:(Q111255248 Q104085080 Q104909265);PUBMED:(null) 271581250 617.250 575 9.588 731129080132390954 731117805167858294 6264 +1 1 0.070 0.070 -208.866 0.922 0.269 60.653 C17H15NO7 [M + H]+ C17H16NO7+ KKBXSMCXCADMDL InChI=1S/C17H15NO7/c1-24-15-9-10(8-14(18(22)23)16(15)25-2)7-13(17(20)21)11-3-5-12(19)6-4-11/h3-9,19H,1-2H3,(H,20,21) (Z)-3-(3,4-dimethoxy-5-nitrophenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid COC1=CC(=CC(=C1OC)[N+](=O)[O-])C=C(C2=CC=C(C=C2)O)C(=O)O 2.900 112720320 PUBCHEM:(112720320) 2 346.094 575 9.589 731128996086926556 731117805281104514 6267 +1 1 0.094 0.094 -125.542 0.998 1.000 96.969 C8H13N3O3 [M + Na]+ C8H13N3NaO3+ VNTDZDJWMPDWKA InChI=1S/C8H13N3O3/c1-4-14-6-9-7(12)11(5(2)3)8(13)10-6/h5H,4H2,1-3H3,(H,9,10,12,13) 1,3,5-Triazine-2,4(1H,3H)-dione, 6-ethoxy-3-(1-methylethyl)- CCOC1=NC(=O)N(C(=O)N1)C(C)C 0.800 218610 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(218610);DSSTox:(DTXSID60193942) 137506062338 222.084 575 9.589 731129022578150935 731117805243355774 6266 +1 1 0.061 0.061 -215.713 1.000 1.000 170.569 C23H30O2 [M + H]+ C23H31O2+ HGGVUZHIUHCATB InChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25) (2Z,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid CC(=CC(=O)O)C=CC=C(C)C1=CC2=C(C=C1)C(CCC2(C)C)(C)C 7.500 9862704;5289250;21158866;3334074;88398780 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(9862704 5289250 21158866 3334074 88398780);DSSTox:(DTXSID101112756);PUBMED:(null) 137455730754 339.232 576 9.592 731129081243881544 731117805360796298 6269 +1 1 0.528 0.528 -87.881 1.000 1.000 174.210 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.138 576 9.593 731129021047229941 731117805398545038 6270 +1 1 0.942 0.942 -75.958 1.000 1.000 65.361 C15H19NO3 [M + H]+ C15H20NO3+ GTOFGNOMRUHITA InChI=1S/C15H19NO3/c1-11(2)7-8-16-15(17)6-4-12-3-5-13-14(9-12)19-10-18-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,16,17) 3-(2H-1,3-benzodioxol-5-yl)-N-(3-methylbutyl)prop-2-enamide CC(C)CCNC(=O)C=CC1=CC2=C(C=C1)OCO2 3.070 2189703;2903996 COCONUT:(CNP0001327);SUPERNATURAL:(SN0114976);PUBCHEM:(2189703 2903996) 3145730 262.144 576 9.593 731129049178427211 731117805444682386 6271 +1 1 0.042 0.042 -893.020 0.985 0.984 87.395 C38H55N5O7 [M + K]+ C38H55KN5O7+ DYHHVJDMDBVSEQ InChI=1S/C38H55N5O7/c1-24(45)37(22-42-36(39)40-3)10-7-27-14-26-6-4-5-12-41-23-38(19-26)20-31(9-13-43-38)50-35-17-28(29(21-44)16-33(35)48)15-32(27)34(49-25(2)46)18-30(47)8-11-37/h16-17,24,26-27,30-32,34,41,43-45,47-48H,5,8-9,11-15,18-23H2,1-3H3,(H3,39,40,42) 8,16-dihydroxy-19-(1-hydroxyethyl)-10-(hydroxymethyl)-19-[(N'-methylcarbamimidamido)methyl]-6-oxa-2,29-diazapentacyclo[22.6.1.1¹,⁵.1⁷,¹¹.0¹³,²²]tritriaconta-7(32),8,10-trien-20,25-diyn-14-yl acetate CC(C1(CCC(CC(C2CC3=CC(=C(C=C3CO)O)OC4CCNC5(C4)CC(CC2C#C1)C#CCCNC5)OC(=O)C)O)CNC(=NC)N)O 1.400 162834213;162834214;162834215 COCONUT:(CNP0096106);SUPERNATURAL:(SN0078737);PUBCHEM:(162834213 162834214 162834215) 3145730 732.375 576 9.593 731129041335078606 731117805486625430 6272 +1 1 0.051 0.051 -497.297 0.640 0.054 151.268 C26H35NO9 [M + H]+ C26H36NO9+ FJRHEOCTYJREEV InChI=1S/C26H35NO9/c1-27-10-9-16-17(12-19(32-2)25(34-4)24(16)33-3)18(27)11-14-5-7-15(8-6-14)35-26-23(31)22(30)21(29)20(13-28)36-26/h5-8,12,18,20-23,26,28-31H,9-11,13H2,1-4H3 2-(hydroxymethyl)-6-{4-[(5,6,7-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}oxane-3,4,5-triol CN1CCC2=C(C(=C(C=C2C1CC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC)OC 1.500 162843344;162843345 COCONUT:(CNP0104015);SUPERNATURAL:(SN0087533);PUBCHEM:(162843344 162843345) 3145730 506.239 576 9.594 731129139263689177 731117805570511518 6274 +1 1 0.033 0.087 -228.426 1.000 0.500 256.346 C23H30O2 [M + H3N + H]+ C23H34NO2+ HGGVUZHIUHCATB InChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25) (2Z,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid CC(=CC(=O)O)C=CC=C(C)C1=CC2=C(C=C1)C(CCC2(C)C)(C)C 7.500 9862704;5289250;21158866;3334074;88398780 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(9862704 5289250 21158866 3334074 88398780);DSSTox:(DTXSID101112756);PUBMED:(null) 137455730754 356.259 576 9.594 731137275634699267 731117805532762778 6273 +1 1 0.520 0.520 -77.962 1.000 0.500 175.426 C23H30O7 [M + H3N + H]+ C23H34NO7+ KKEKLEUWEJUCRA InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3 Rhaphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 4.100 14018327;10477119;10669698;25751148;25751149 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0320712);HMDB:(HMDB0030828);CHEBI:(175340);SUPERNATURAL:(SN0187837);PUBCHEM:(14018327 10477119 10669698 25751148 25751149);DSSTox:(DTXSID701129656);LOTUS:(Q105142161);GNPS:(CCMSLIB00000846707);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KKEKLEUWEJUCRA-UHFFFAOYSA-N) 137760870522 436.234 576 9.595 731129080820256822 731117805608260258 6275 +1 4 0.185 0.185 -221.074 0.059 0.002 9.193 C21H30N4O4 [M + K]+ C21H30KN4O4+ XWJZQKPIPXFQBN InChI=1S/C21H30N4O4/c1-13(2)10-24(17(26)12-29-16-9-7-6-8-15(16)5)18-19(22)25(11-14(3)4)21(28)23-20(18)27/h6-9,13-14H,10-12,22H2,1-5H3,(H,23,27,28) N-[6-amino-1-(2-methylpropyl)-2,4-dioxo-5-pyrimidinyl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide CC1=CC=CC=C1OCC(=O)N(CC(C)C)C2=C(N(C(=O)NC2=O)CC(C)C)N 3.000 2558694 CHEBI:(106058);PUBCHEM:(2558694);PUBMED 98 441.189 576 9.596 731129002839756090 731117805650203302 6276 +1 1 0.032 0.032 -437.908 1.000 0.724 11.174 C30H34N2O8 [M + K]+ C30H34KN2O8+ XSDGBIOZLFLVET InChI=1S/C30H34N2O8/c1-35-25-9-19-5-7-31(14-21(19)11-27(25)37-3)16-23-13-24(33)29(17-39-23)40-18-30(34)32-8-6-20-10-26(36-2)28(38-4)12-22(20)15-32/h9-13,17H,5-8,14-16,18H2,1-4H3 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one COC1=C(C=C2CN(CCC2=C1)CC3=CC(=O)C(=CO3)OCC(=O)N4CCC5=CC(=C(C=C5C4)OC)OC)OC 2.600 51052333 COCONUT:(CNP0362167);SUPERNATURAL:(SN0438623);PUBCHEM:(51052333) 3145730 589.195 576 9.596 731129064563134394 731117805687952042 6277 +1 1 0.071 0.071 -438.853 0.990 0.022 27.087 C38H38N6O4 [M + H]+ C38H39N6O4+ KOJZTPZJOWDCLC InChI=1S/C38H38N6O4/c1-27-23-42(26-44-34(46)38(40-36(44)48,31-19-11-5-12-20-31)32-21-13-6-14-22-32)28(2)24-41(27)25-43-33(45)37(39-35(43)47,29-15-7-3-8-16-29)30-17-9-4-10-18-30/h3-22,27-28H,23-26H2,1-2H3,(H,39,47)(H,40,48) Hydantoin, 3,3'-((2,5-dimethyl-1,4-piperazinediyl)dimethylene)bis(5,5-diphenyl- CC1CN(C(CN1CN2C(=O)C(NC2=O)(C3=CC=CC=C3)C4=CC=CC=C4)C)CN5C(=O)C(NC5=O)(C6=CC=CC=C6)C7=CC=CC=C7 5.300 213598 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(213598);DSSTox:(DTXSID10949592) 137506062338 643.303 576 9.597 731129198130746173 731117805725700782 6278 +1 1 0.065 0.065 -440.052 1.000 0.525 29.519 C30H34N2O8 [M + Na]+ C30H34N2NaO8+ PBNLNUDRWRYLFB InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3 1-[2,4-bis(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2 3.000 163023285 COCONUT:(CNP0300277);SUPERNATURAL:(SN0280923);PUBCHEM:(163023285) 3145730 573.221 576 9.598 731129082036605023 731117805767643826 6279 +1 1 0.319 0.581 -124.552 1.000 0.997 65.186 C14H15NO [M + H]+ C14H16NO+ UZCUKRQNGYSLLG InChI=1S/C14H15NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,11-12H2 3-Phenyl-1-piperidino-2-propyn-1-one C1CCN(CC1)C(=O)C#CC2=CC=CC=C2 2.800 99266 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(99266);DSSTox:(DTXSID50161731) 137506062338 214.123 576 9.599 731129003301129533 731117805809586870 6280 +1 1 0.034 0.034 -446.543 0.998 0.995 30.863 C27H25NO6 [M + H]+ C27H26NO6+ MHPRFJAYKKVBLY InChI=1S/C27H25NO6/c1-14-23(29)19-13-9-12-18(25(19)34-24(14)17-10-7-6-8-11-17)22-20(26(30)32-4)15(2)28-16(3)21(22)27(31)33-5/h6-13,22,28H,1-5H3 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-yl)-, dimethyl ester CC1=C(OC2=C(C1=O)C=CC=C2C3C(=C(NC(=C3C(=O)OC)C)C)C(=O)OC)C4=CC=CC=C4 4.961 3066643 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3066643);DSSTox:(DTXSID40149366) 137506062338 460.176 576 9.600 731129086042165395 731117805885084350 6282 +1 3 0.016 0.016 -585.301 0.013 0.056 25.924 C24H35N5O10 [M + H]+ C24H36N5O10+ YKFLNSYWPDARTR InChI=1S/C24H35N5O10/c30-21(31)14-25-5-6-26(15-22(32)33)8-10-28(17-24(36)37)13-19(12-27(9-7-25)16-23(34)35)11-18-1-3-20(4-2-18)29(38)39/h1-4,19H,5-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37) 12-(4-Nitrobenzyl)-1,4,7,10-tetraazacyclotridecane-1,4,7,10-tetraacetic acid C1CN(CCN(CC(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O -8.500 131043 MESH:(131043);PUBCHEM:(131043);DSSTox:(DTXSID90156005);PUBMED:(null) 137438953542 554.248 576 9.602 731129037526650555 731117805922833090 6283 +1 1 0.006 0.006 -386.290 1.000 0.020 24.604 C27H37NO11 [M + Na]+ C27H37NNaO11+ ZWAUMWXMVMVEIZ InChI=1S/C27H37NO11/c1-2-23-3-5-24(6-4-23)38-22-21-37-20-19-36-18-17-35-16-15-34-14-13-33-12-11-32-10-9-27(31)39-28-25(29)7-8-26(28)30/h1,3-6H,7-22H2 2,5-Dioxopyrrolidin-1-yl 1-(4-ethynylphenoxy)-3,6,9,12,15,18-hexaoxahenicosan-21-oate C#CC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O 0.200 156026917 PUBCHEM:(156026917) 2 574.225 576 9.602 731129049681743711 731117805964776134 6284 +1 2 0.036 0.036 -388.278 0.156 0.446 72.904 C19H17N3O6 [M + K]+ C19H17KN3O6+ SRLCWZCCDHWYPH InChI=1S/C19H17N3O6/c1-25-14-5-3-11-8-20-22(19(24)17(11)18(14)26-2)9-16(23)21-12-4-6-13-15(7-12)28-10-27-13/h3-8H,9-10H2,1-2H3,(H,21,23) N-(2H-1,3-benzodioxol-5-yl)-2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide COC1=C(C2=C(C=C1)C=NN(C2=O)CC(=O)NC3=CC4=C(C=C3)OCO4)OC 1.500 39377747 COCONUT:(CNP0396104);SUPERNATURAL:(SN0353360);PUBCHEM:(39377747) 3145730 422.075 576 9.602 731129122075431295 731117806002524874 6285 +1 1 0.091 0.091 -255.155 1.000 0.994 60.413 C18H17NO3 [M + Na]+ C18H17NNaO3+ HIZRJOUYMUFYHL InChI=1S/C18H17NO3/c1-20-16-6-4-13(5-7-16)15(12-19)10-14-11-17(21-2)8-9-18(14)22-3/h4-11H,1-3H3 3-(2,5-Dimethoxyphenyl)-2-(4-methoxyphenyl)prop-2-enenitrile COC1=CC=C(C=C1)C(=CC2=C(C=CC(=C2)OC)OC)C#N 3.600 85145733;10447213 MESH:(85145733);PUBCHEM:(85145733 10447213);PUBMED:(null) 70 318.111 576 9.603 731129007042448729 731117806044467918 6286 +1 1 0.061 0.061 -429.698 1.000 1.000 138.891 C19H38N2O3 [M + H]+ C19H39N2O3+ MRUAUOIMASANKQ InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 2-[Dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosadeuteriododecanoylamino)propyl]azaniumyl]acetate CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O 4.700 71749757;71749758;20280;20281 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00010635 NS00082906);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0233682);MESH:(20280);PUBCHEM:(71749757 71749758 20280 20281);DSSTox:(DTXSID4041282);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137557704774 343.296 576 9.604 731129007482850655 731117806086410962 6287 +1 1 0.152 0.152 -524.168 0.997 0.975 28.486 C26H25NO8 [M + H]+ C26H26NO8+ AWZGXZFXDZKZHZ InChI=1S/C26H25NO8/c1-11-22(30)20(13(3)28)24-21(23(11)31)26(4)18(35-24)10-16(29)19(25(26)32)12(2)27-15-9-14(33-5)7-8-17(15)34-6/h7-10,27,30-31H,1-6H3 10-acetyl-4-{1-[(2,5-dimethoxyphenyl)amino]ethylidene}-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),6,10,12-tetraene-3,5-dione CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(=C(C)NC4=C(C=CC(=C4)OC)OC)C3=O)O2)C)C(=O)C)O 3.600 127253943;162925172 COCONUT:(CNP0194885);SUPERNATURAL:(SN0017619);PUBCHEM:(127253943 162925172) 3145730 480.166 576 9.604 731129042798890724 731117806128354006 6288 +1 1 -Infinity -Infinity -205.269 1.000 1.000 129.217 C15H12NO3 [M + H]+ C15H13NO3+ NXDPTFWHEOEWMK InChI=1S/C15H12NO3/c1-17-13-6-12(8-16-9-13)3-2-11-4-5-14-15(7-11)19-10-18-14/h2-3,5-9H,10H2,1H3 6-[(E)-2-(5-Methoxy-3-pyridyl)ethenyl]-1,3-benzodioxole-5-ylradical COC1=CN=CC(=C1)C=CC2=C=C[C]3C(=C2)OCO3 1.200 102240981;102240954 PUBCHEM:(102240981 102240954) 2 255.089 576 9.605 731129013262601638 731117806166102746 6289 +1 1 0.035 0.035 -602.201 1.000 0.979 30.028 C30H34N2O8 [M + H]+ C30H35N2O8+ XSDGBIOZLFLVET InChI=1S/C30H34N2O8/c1-35-25-9-19-5-7-31(14-21(19)11-27(25)37-3)16-23-13-24(33)29(17-39-23)40-18-30(34)32-8-6-20-10-26(36-2)28(38-4)12-22(20)15-32/h9-13,17H,5-8,14-16,18H2,1-4H3 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one COC1=C(C=C2CN(CCC2=C1)CC3=CC(=O)C(=CO3)OCC(=O)N4CCC5=CC(=C(C=C5C4)OC)OC)OC 2.600 51052333 COCONUT:(CNP0362167);SUPERNATURAL:(SN0438623);PUBCHEM:(51052333) 3145730 551.239 576 9.605 731129013916913095 731117806216434398 6290 +1 1 0.158 0.158 -353.935 1.000 1.000 102.541 C30H34N2O10 [M + H]+ C30H35N2O10+ UGOVJEXGSUXMKG InChI=1S/C30H34N2O10/c1-15-21-17(13-19(35-3)25(37-5)27(21)39-7)41-23(15)29(33)31-9-11-32(12-10-31)30(34)24-16(2)22-18(42-24)14-20(36-4)26(38-6)28(22)40-8/h13-14H,9-12H2,1-8H3 [4-(4,5,6-Trimethoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-(4,5,6-trimethoxy-3-methyl-1-benzofuran-2-yl)methanone CC1=C(OC2=CC(=C(C(=C12)OC)OC)OC)C(=O)N3CCN(CC3)C(=O)C4=C(C5=C(C(=C(C=C5O4)OC)OC)OC)C 4.300 21891635 PUBCHEM:(21891635) 2 583.229 576 9.605 731129192531350286 731117806254183138 6291 +1 1 0.066 0.066 -225.868 1.000 0.984 58.336 C18H17NO3 [M + H]+ C18H18NO3+ HIZRJOUYMUFYHL InChI=1S/C18H17NO3/c1-20-16-6-4-13(5-7-16)15(12-19)10-14-11-17(21-2)8-9-18(14)22-3/h4-11H,1-3H3 3-(2,5-Dimethoxyphenyl)-2-(4-methoxyphenyl)prop-2-enenitrile COC1=CC=C(C=C1)C(=CC2=C(C=CC(=C2)OC)OC)C#N 3.600 85145733;10447213 MESH:(85145733);PUBCHEM:(85145733 10447213);PUBMED:(null) 70 296.129 576 9.605 731129024184569408 731117806300320486 6292 +1 1 0.148 0.148 -308.256 0.997 0.980 63.130 C30H34N2O11 [M + H]+ C30H35N2O11+ BRXKUBYHQXQYPF InChI=1S/C30H34N2O11/c1-12-25(35)17(32-11-31-14(3)34)8-20(42-12)43-19-10-30(40,13(2)33)9-16-22(19)29(39)24-23(27(16)37)26(36)15-6-5-7-18(41-4)21(15)28(24)38/h5-7,12,17,19-20,25,32,35,37,39-40H,8-11H2,1-4H3,(H,31,34) N-(Acetylamidomethyl)daunorubicin CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NCNC(=O)C)O 0.949 101387275 PUBCHEM:(101387275) 2 599.224 576 9.605 731129179851969256 731117806380012266 6293 +1 1 0.284 0.511 -193.929 1.000 1.000 48.902 C15H23NO2 [M + H]+ C15H24NO2+ PAZJSJFMUHDSTF InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 Alprenolol CC(C)NCC(COC1=CC=CC=C1CC=C)O 2.922 6918879;6923906;4688620;162642031;70437036;2119;203685;204665 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0284104);NORMAN:(NS00008745 NS00085996);HMDB:(HMDB0015004);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(66368 2119);CHEBI:(51211);SUPERNATURAL:(SN0280496);MESH:(2119);PUBCHEM:(6918879 6923906 4688620 162642031 70437036 2119 203685 204665);DSSTox:(DTXSID0045127 DTXSID20929704);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996270 250.180 576 9.606 731129180615332595 731117806459704050 6296 +1 1 0.240 0.240 -212.040 0.998 0.975 48.790 C23H28N2O5 [M + Na]+ C23H28N2NaO5+ SBWLXSOAXOLUJW InChI=1S/C23H28N2O5/c1-2-28-20-5-7-21(8-6-20)30-17-22(26)24-16-18-11-13-25(14-12-18)23(27)10-9-19-4-3-15-29-19/h3-10,15,18H,2,11-14,16-17H2,1H3,(H,24,26) (E)-2-(4-ethoxyphenoxy)-N-((1-(3-(furan-2-yl)acryloyl)piperidin-4-yl)methyl)acetamide CCOC1=CC=C(C=C1)OCC(=O)NCC2CCN(CC2)C(=O)C=CC3=CC=CO3 3.000 49691561 PUBCHEM:(49691561) 2 435.190 576 9.606 731129085907947656 731117806497452790 6297 +1 4 0.176 0.176 -241.106 0.045 0.086 13.584 C21H14N6O3 [M + K]+ C21H14KN6O3+ YPICLNDUWOLQPQ InChI=1S/C21H14N6O3/c1-11-15(10-22)20(29)25-21(30)17(11)27-26-13-8-6-12(7-9-13)18-23-16-5-3-2-4-14(16)19(28)24-18/h2-9H,1H3,(H,23,24,28)(H2,25,29,30) 3-Pyridinecarbonitrile, 5-((4-(1,4-dihydro-4-oxo-2-quinazolinyl)phenyl)azo)-2,6-dihydroxy-4-methyl- CC1=C(C(=O)NC(=C1C#N)O)N=NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=O)N3 2.400 135666595 NORMAN:(NS00058617);PUBCHEM:(135666595);DSSTox:(DTXSID001105613) 137439215618 437.077 576 9.607 731129082049187946 731117806572950270 6299 +1 1 0.183 0.183 -380.913 1.000 1.000 48.162 C23H28N2O5 [M + H]+ C23H29N2O5+ PWRCUHCOVBDREG InChI=1S/C23H28N2O5/c1-27-19-8-6-5-7-18(19)24-11-13-25(14-12-24)22(26)10-9-17-15-20(28-2)23(30-4)21(16-17)29-3/h5-10,15-16H,11-14H2,1-4H3 1-[4-(2-Methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC=CC=C1N2CCN(CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC 3.300 211967;1164543 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(211967 1164543) 67108866 413.208 576 9.608 731129193819001625 731117806610699010 6300 +1 1 0.367 0.367 -197.009 1.000 1.000 228.343 C20H35NO3 [M + H]+ C20H36NO3+ YCRHZEHWEYAHCO InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24) 2-(octadeca-9,12-dienamido)acetic acid CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)O 5.900 9997235;5353808;6433346;40786264;4372 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0215585);MiMeDB:(MMDBc0000747);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6433346);CHEBI:(150011 93339 165892);SUPERNATURAL:(SN0446743);MESH:(6433346);PUBCHEM:(9997235 5353808 6433346 40786264 4372);DSSTox:(DTXSID501334847);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138637475942 338.270 576 9.608 731129032606731926 731117806686196486 6301 +1 1 0.142 0.142 -143.461 0.998 0.975 33.841 C19H19N3O2 [M + H]+ C19H20N3O2+ TWEGKROVLYPLPA InChI=1S/C19H19N3O2/c23-18-7-3-6-16(21-18)19(24)22-10-8-13(9-11-22)17-12-14-4-1-2-5-15(14)20-17/h1-7,12-13,20H,8-11H2,(H,21,23) 6-[4-(1H-indol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one C1CN(CCC1C2=CC3=CC=CC=C3N2)C(=O)C4=CC=CC(=O)N4 2.300 138993156 PUBCHEM:(138993156) 2 322.155 577 9.610 731129044963151600 731117806728139530 6303 +1 1 0.166 0.166 -318.147 0.661 0.227 38.003 C17H20F2N2O2 [M + H]+ C17H21F2N2O2+ NVBAYVCFVCEMSW InChI=1S/C17H20F2N2O2/c18-13-4-3-12(5-14(13)19)6-20-8-15-16(9-20)23-10-17(22)21(15)7-11-1-2-11/h3-5,11,15-16H,1-2,6-10H2 (4aR,7aS)-4-(cyclopropylmethyl)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one C1CC1CN2C3CN(CC3OCC2=O)CC4=CC(=C(C=C4)F)F 1.800 56775004 SUPERNATURAL:(SN0256037);PUBCHEM:(56775004) 1048578 323.158 577 9.610 731129089481494709 731117806807831314 6305 +1 1 0.537 0.537 -104.918 1.000 1.000 120.182 C12H10O5 [M + H]+ C12H11O5+ YINZUJVHTBWVFM InChI=1S/C12H10O5/c1-6-3-7-4-8(14-2)10-11(16-5-15-10)9(7)12(13)17-6/h3-4H,5H2,1-2H3 4-methoxy-7-methyl-2H,9H-[1,3]dioxolo[4,5-h]isochromen-9-one CC1=CC2=CC(=C3C(=C2C(=O)O1)OCO3)OC 2.100 10331575 COCONUT:(CNP0191069);SUPERNATURAL:(SN0451401);PUBCHEM:(10331575);DSSTox:(DTXSID601187453);LOTUS:(Q105348931) 137710534658 235.060 577 9.610 731129197627429668 731117806765888270 6304 +1 1 0.238 0.238 -322.517 1.000 1.000 56.381 C17H21NO5 [M + Na]+ C17H21NNaO5+ WAGZSQGCUXDBOA InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6,10-11H,5,7-9H2,1-3H3 "89-Dihydropiplartine COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCC=CC2=O 1.900 613753 COCONUT:(CNP0303709);CHEBI:(182635);SUPERNATURAL:(SN0404857);MESH:(613753);PUBCHEM:(613753);LOTUS:(Q104388793);GNPS:(CCMSLIB00000081549);PUBMED:(null) 271585382 342.132 577 9.611 731129201993700198 731117806883328794 6307 +1 1 0.072 0.072 -316.286 1.000 1.000 99.326 C17H21NO5 [M + K]+ C17H21KNO5+ GFAFRFYCGGHOIB InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2 5-(2H-1,3-benzodioxol-5-yl)-2,3-dihydroxy-1-(piperidin-1-yl)pent-4-en-1-one C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O 1.300 124875154;124875155;124875157;124875158;156602865;128964454 COCONUT:(CNP0404073);SUPERNATURAL:(SN0103953);PUBCHEM:(124875154 124875155 124875157 124875158 156602865 128964454) 3145730 358.105 577 9.612 731129133546852780 731117806963020578 6309 +1 1 0.040 0.040 -195.279 0.865 0.754 44.225 C13H22N4O4 [M + Na]+ C13H22N4NaO4+ AQDYDNUPYQQWED InChI=1S/C13H22N4O4/c18-11(15-6-8-17(9-7-15)13(20)21)10-14-12(19)16-4-2-1-3-5-16/h1-10H2,(H,14,19)(H,20,21) 4-[2-(Piperidine-1-carbonylamino)acetyl]piperazine-1-carboxylic acid C1CCN(CC1)C(=O)NCC(=O)N2CCN(CC2)C(=O)O -0.700 56978810 PUBCHEM:(56978810) 2 321.153 577 9.612 731129046598930206 731117807046906666 6311 +1 1 0.254 0.254 -250.658 1.000 1.000 80.869 C31H34N2O7 [M + H]+ C31H35N2O7+ YYYQXPNDUGKASR InChI=1S/C31H34N2O7/c1-3-4-16-33(23-8-6-5-7-9-23)28(34)19-32-18-25(22-12-15-26-27(17-22)39-20-38-26)30(40-31(35)36)29(32)21-10-13-24(37-2)14-11-21/h5-15,17,25,29-30H,3-4,16,18-20H2,1-2H3,(H,35,36) [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(N-butylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate CCCCN(C1=CC=CC=C1)C(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)OC(=O)O)C4=CC5=C(C=C4)OCO5 3.200 70120431 PUBCHEM:(70120431) 2 547.245 577 9.612 731129098536997089 731117807097238318 6312 +1 1 0.754 0.754 -219.974 1.000 1.000 70.595 C17H21NO5 [M + H]+ C17H22NO5+ GFAFRFYCGGHOIB InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2 5-(2H-1,3-benzodioxol-5-yl)-2,3-dihydroxy-1-(piperidin-1-yl)pent-4-en-1-one C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O 1.300 124875154;124875155;124875157;124875158;156602865;128964454 COCONUT:(CNP0404073);SUPERNATURAL:(SN0103953);PUBCHEM:(124875154 124875155 124875157 124875158 156602865 128964454) 3145730 320.150 577 9.613 731129033571421858 731117807139181362 6313 +1 1 0.070 0.070 -277.683 1.000 1.000 231.084 C22H33NO2 [M + H]+ C22H34NO2+ MEPKCGBXYVZXCP InChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)23-19-18-20-14-16-21(24)17-15-20/h10-17,24H,2-9,18-19H2,1H3,(H,23,25) Tetradeca-2E,4E-Dienoic Acid Tyramide CCCCCCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O 6.800 129637577 COCONUT:(CNP0259873);SUPERNATURAL:(SN0223507);PUBCHEM:(129637577);LOTUS:(Q105162347 Q105162349) 271581186 344.259 577 9.613 731129038587809475 731117807189513014 6314 +1 1 0.067 0.067 -205.224 0.991 0.909 50.084 C24H32O8 [M + Na]+ C24H32NaO8+ AVSHBJLOBUPWRR InChI=1S/C24H32O8/c1-9-11-19-13-14-20(12-10-2)16(24(31-7,32-8)17(25)21(14,19)27-3)15(19)23(29-5,30-6)18(26)22(13,20)28-4/h9-10,13-16H,1-2,11-12H2,3-8H3 Isoasatone COC12C3C4C1(C5C(C3(C4(C(=O)C5(OC)OC)OC)CC=C)C(C2=O)(OC)OC)CC=C 1.100 101346250;23232009;162843146;11351352;72812542 COCONUT:(CNP0103732);SUPERNATURAL:(SN0016683);PUBCHEM:(101346250 23232009 162843146 11351352 72812542);KNAPSACK:(AVSHBJLOBUPWRR-UHFFFAOYSA-N) 3145746 471.200 577 9.618 731129069311086556 731117807269204794 6315 +1 1 0.526 0.526 -209.198 1.000 1.000 89.476 C15H17NO2 [M + H]+ C15H18NO2+ DGCCLZXEXPYXMT InChI=1S/C15H17NO2/c1-18-13-4-2-11(3-5-13)10-14-15(17)12-6-8-16(14)9-7-12/h2-5,10,12H,6-9H2,1H3 1-Azabicyclo[2.2.2]octan-3-one, 2-[(4-methoxyphenyl)methylene]- COC1=CC=C(C=C1)C=C2C(=O)C3CCN2CC3 2.700 711552;711555;2732919 NORMAN:(NS00018211);CHEBI:(170054);SUPERNATURAL:(SN0064821);PUBCHEM:(711552 711555 2732919);DSSTox:(DTXSID80369743);PUBMED:(null) 137440264290 244.134 577 9.622 731129099493298414 731117807311147838 6317 +1 1 0.062 0.062 -476.576 1.000 0.601 45.590 C31H34N2O9 [M + H]+ C31H35N2O9+ LWIJZLACHORBTR InChI=1S/C31H34N2O9/c1-19-7-5-6-8-22(19)42-31(36)21-17-24(37-2)28(38-3)29(39-4)26(21)25-20(9-10-23-27(25)41-18-40-23)30(35)33-13-11-32(12-14-33)15-16-34/h5-10,17,34H,11-16,18H2,1-4H3 Benzoic acid, 2-(5-((4-(2-hydroxyethyl)-1-piperazinyl)carbonyl)-1,3-benzodioxol-4-yl)-3,4,5-trimethoxy-, 2-methylphenyl ester CC1=CC=CC=C1OC(=O)C2=CC(=C(C(=C2C3=C(C=CC4=C3OCO4)C(=O)N5CCN(CC5)CCO)OC)OC)OC 3.600 3074362 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3074362);DSSTox:(DTXSID60166136) 137506062338 579.234 577 9.623 731129073962569737 731117807348896578 6318 +1 2 0.033 0.033 -566.660 0.280 0.447 61.835 C26H22ClN3O6 [M + K]+ C26H22ClKN3O6+ TWKARRBOKOIBHF InChI=1S/C26H22ClN3O6/c1-15-21(13-25(32)28-14-17-11-19(30(34)35)7-10-24(17)31)22-12-20(36-2)8-9-23(22)29(15)26(33)16-3-5-18(27)6-4-16/h3-12,31H,13-14H2,1-2H3,(H,28,32) 2-[1-[(4-chlorophenyl)-oxomethyl]-5-methoxy-2-methyl-3-indolyl]-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NCC4=C(C=CC(=C4)[N+](=O)[O-])O 5.259 24818411 CHEBI:(109079);PUBCHEM:(24818411);PUBMED:(null) 98 546.083 577 9.624 731129592995110390 731117807386645318 6319 +1 1 0.580 0.965 -104.420 1.000 1.000 120.645 C19H25NO3 [M + H]+ C19H26NO3+ MIWPBXQTBYPJEF InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2 Piperolein A C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3 3.800 85413392;89728367;11141599 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0196041);HMDB:(HMDB0030185);CHEBI:(174296);SUPERNATURAL:(SN0226910);FooDB:(FDB002001);PUBCHEM:(85413392 89728367 11141599);DSSTox:(DTXSID201317595);LOTUS:(Q105165263 Q2096457);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 316.191 578 9.625 731129096603422924 731117807428588362 6320 +1 1 0.003 0.003 -228.103 0.965 1.000 188.036 C15H32N6O3 [M + H]+ C15H33N6O3+ PIBMLEPUSQOKOG InChI=1S/C15H32N6O3/c1-14(2,3)20-12(23)18-9-7-16-11(22)17-8-10-19-13(24)21-15(4,5)6/h7-10H2,1-6H3,(H2,16,17,22)(H2,18,20,23)(H2,19,21,24) 1,3-Bis[2-(tert-butylcarbamoylamino)ethyl]urea CC(C)(C)NC(=O)NCCNC(=O)NCCNC(=O)NC(C)(C)C -0.400 134387439 PUBCHEM:(134387439) 2 345.262 578 9.626 731129597252328972 731117807466337102 6321 +1 1 0.067 0.067 -390.153 0.836 0.392 76.073 C25H21NO9 [M + K]+ C25H21KNO9+ ITAXPBWXVUDUSL InChI=1S/C25H21NO9/c1-14-24(15-3-6-18-20(11-15)32-10-2-9-31-18)25(30)17-5-4-16(12-19(17)34-14)33-13-23(29)35-26-21(27)7-8-22(26)28/h3-6,11-12H,2,7-10,13H2,1H3 2,5-dioxopyrrolidin-1-yl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC(=O)ON3C(=O)CCC3=O)C4=CC5=C(C=C4)OCCCO5 2.600 1747699 COCONUT:(CNP0281199);SUPERNATURAL:(SN0154573);PUBCHEM:(1747699) 3145730 518.087 578 9.629 731129429748603196 731117807537640274 6322 +1 1 0.029 0.029 -402.646 0.076 0.047 11.557 C24H20N2O8 [M + K]+ C24H20KN2O8+ CRYVMUVFAKHIQF InChI=1S/C24H20N2O8/c1-11-6-15(28)21(29)23(34-11)20-19(12-4-5-14(27)16(7-12)30-2)25-24(26-20)13-8-17(31-3)22-18(9-13)32-10-33-22/h4-9,27,29H,10H2,1-3H3,(H,25,26) 3-hydroxy-2-[5-(4-hydroxy-3-methoxyphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-4-yl]-6-methyl-4H-pyran-4-one CC1=CC(=O)C(=C(O1)C2=C(N=C(N2)C3=CC4=C(C(=C3)OC)OCO4)C5=CC(=C(C=C5)O)OC)O 2.900 154925398 SUPERNATURAL:(SN0053992);PUBCHEM:(154925398) 1048578 503.085 578 9.633 731129082888048761 731117807617332058 6325 +1 1 0.183 0.183 -171.661 1.000 0.999 52.666 C22H24O7 [M + Na]+ C22H24NaO7+ VNDCNXROWKKJHG InChI=1S/C22H24O7/c1-5-26-16-9-8-13(10-15(16)23)14-12-29-17-11-18(27-6-2)21(25-4)22(28-7-3)19(17)20(14)24/h8-12,23H,5-7H2,1-4H3 5,7-Diethoxy-3-(4-ethoxy-3-hydroxyphenyl)-6-methoxychromen-4-one CCOC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)OCC)OC)OCC)O 3.800 164037273 PUBCHEM:(164037273) 2 423.142 578 9.633 731129085433991296 731117807726383966 6326 +1 1 0.002 0.002 -281.434 1.000 1.000 149.616 C8H13FN2O2 [M + Na]+ C8H13FN2NaO2+ CKJNTQAMBUFQFJ InChI=1S/C8H13FN2O2/c1-4-12-7-5(2)11-8(13-9)6(3)10-7/h5-6H,4H2,1-3H3 [(2R,5R)-6-ethoxy-2,5-dimethyl-2,5-dihydropyrazin-3-yl] hypofluorite CCOC1=NC(C(=NC1C)OF)C 1.700 143641239 PUBCHEM:(143641239) 2 211.086 578 9.635 731129432927885649 731117807768327010 6329 +1 1 0.858 0.926 -13.806 1.000 1.000 64.035 C16H12O5 [M + H]+ C16H13O5+ JPMYFOBNRRGFNO InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 Genkwanin COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O 2.645 5281617;164575970 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0252684);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5281617);LIPIDMAPS:(LMPK12111018);SUPERNATURAL:(SN0171771);MESH:(5281617);FooDB:(FDB006932);PUBCHEM:(5281617 164575970);GNPS:(CCMSLIB00003139004 CCMSLIB00003136090);COCONUT:(CNP0145919);NORMAN:(NS00083543);METACYC:(CPD-15486);PLANTCYC:(CPD-15486);CHEBI:(192700 75718);KEGG:(C10046);DSSTox:(DTXSID80195908);LOTUS:(Q3050376);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JPMYFOBNRRGFNO-UHFFFAOYSA-N) 140516923774 285.076 578 9.637 731129087220764841 731117807889961838 6332 +1 1 0.134 0.322 -136.259 1.000 1.000 283.365 C21H20O6 [M + H]+ C21H21O6+ SGOUDXCIMWRURE InChI=1S/C21H20O6/c1-12(22)11-26-15-6-8-17-16(10-15)13(2)20(21(23)27-17)14-5-7-18(24-3)19(9-14)25-4/h5-10H,11H2,1-4H3 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)-2H-chromen-2-one CC1=C(C(=O)OC2=C1C=C(C=C2)OCC(=O)C)C3=CC(=C(C=C3)OC)OC 3.100 7198745 COCONUT:(CNP0397163);SUPERNATURAL:(SN0344929);PUBCHEM:(7198745) 3145730 369.134 578 9.638 731129104752955653 731117807931904882 6333 +1 1 0.167 0.167 -118.580 1.000 1.000 112.653 C12H10O3 [M + H]+ C12H11O3+ JRKYMPFHUAZGIS InChI=1S/C12H10O3/c1-14-10-7-11(15-12(13)8-10)9-5-3-2-4-6-9/h2-8H,1H3 4-methoxy-6-phenyl-2H-pyran-2-one COC1=CC(=O)OC(=C1)C2=CC=CC=C2 2.100 249888 COCONUT:(CNP0241820);SUPERNATURAL:(SN0173218);PUBCHEM:(249888);DSSTox:(DTXSID10290450);LOTUS:(Q82028113) 137710534658 203.071 578 9.638 731129051866976097 731117807969653622 6334 +1 1 0.092 0.169 -139.368 1.000 1.000 88.558 C13H14O4 [M + H]+ C13H15O4+ LGJCELWOOPXKFE InChI=1S/C13H14O4/c1-9(6-10(2)14)4-5-11-7-12(16-3)8-13(15)17-11/h4-8H,1-3H3 Nigerapyrone C CC(=CC(=O)C)C=CC1=CC(=CC(=O)O1)OC 1.900 53493728;76046878 COCONUT:(CNP0132266);CHEBI:(69258);SUPERNATURAL:(SN0204741);PUBCHEM:(53493728 76046878);DSSTox:(DTXSID001151311);LOTUS:(Q104170921 Q27137597);PUBMED:(null) 137710534754 235.097 578 9.638 731129109488324902 731117808049345406 6336 +1 1 0.099 0.099 -123.460 1.000 0.333 147.449 C14H14O3 [M + H]+ C14H15O3+ SMHJTSOVVRGDEO InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3 So_Uy_029.1 CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C 3.279 320362 COCONUT:(CNP0333382);SUPERNATURAL:(SN0349419);MESH:(320362);PUBCHEM:(320362);DSSTox:(DTXSID50313213);LOTUS:(Q72485498);GNPS:(CCMSLIB00000079813);PUBMED:(null);KNAPSACK:(SMHJTSOVVRGDEO-UHFFFAOYSA-N) 137710538838 231.102 578 9.638 731129113753932081 731117808011596666 6335 +1 3 0.049 0.049 -318.854 0.045 0.031 128.970 C20H23N5O3 [M + Na]+ C20H23N5NaO3+ RXJGUYAYXRGGRA InChI=1S/C20H23N5O3/c1-28-18-7-4-6-15(11-18)22-19(26)23-9-10-25-17(13-23)14-24(20(25)27)12-16-5-2-3-8-21-16/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,26) N-(3-methoxyphenyl)-3-oxo-2-[(pyridin-2-yl)methyl]-octahydroimidazo[1,5-a]pyrazine-7-carboxamide COC1=CC=CC(=C1)NC(=O)N2CCN3C(C2)CN(C3=O)CC4=CC=CC=N4 0.700 75368440;162887102 COCONUT:(CNP0153693);SUPERNATURAL:(SN0337797);PUBCHEM:(75368440 162887102) 3145730 404.169 578 9.638 731129245878703229 731117808087094146 6337 +1 2 0.085 0.085 -481.653 0.425 0.268 54.204 C30H32N2O13 [M + H]+ C30H33N2O13+ WKGDUGXDWHQKEE InChI=1S/C30H32N2O13/c1-39-16-6-5-13-15-11-41-18-9-17-12(8-14(18)22(15)44-23(13)24(16)40-2)4-3-7-30(38)26(37)21(36)29(42-17)45-27(30)25(28(31)32)43-20(35)10-19(33)34/h5-6,8-9,15,21-22,25-29,36-38H,7,10-11,31-32H2,1-2H3,(H,33,34) 3-(2,2-diamino-1-{23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.0³,¹⁹.0⁵,¹⁷.0⁸,¹⁶.0⁹,¹⁴]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl}ethoxy)-3-oxopropanoic acid COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=C5C#CCC6(C(C(C(OC6C(C(N)N)OC(=O)CC(=O)O)OC5=C4)O)O)O)OC -3.200 162890002;162890003;162890004 COCONUT:(CNP0156842);SUPERNATURAL:(SN0412558);PUBCHEM:(162890002 162890003 162890004) 3145730 629.196 578 9.638 731129389869160629 731117808137425798 6338 +1 1 0.321 0.321 -318.397 1.000 0.988 42.307 C31H34N2O7 [M + Na]+ C31H34N2NaO7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 569.226 578 9.638 731129248382702737 731117808175174538 6339 +1 1 0.435 0.435 -124.986 1.000 1.000 229.640 C22H24O7 [M + H]+ C22H25O7+ ISBKEYQPAWAMRF InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3 4-methoxy-6-[5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C 4.100 74317763;162852256;162852257;641713;24796714 COCONUT:(CNP0114716);CHEBI:(69323);SUPERNATURAL:(SN0153839);PUBCHEM:(74317763 162852256 162852257 641713 24796714);LOTUS:(Q105119373 Q27137665 Q105119374);PUBMED:(null) 271581282 401.160 578 9.639 731129175192097489 731117808217117582 6340 +1 1 0.010 0.028 -405.407 1.000 0.998 167.875 C18H25N3O6 [M + Na]+ C18H25N3NaO6+ MVTRAKCVUOLTBC InChI=1S/C18H25N3O6/c1-3-12(2)16(17(25)20-9-14(22)19-10-15(23)24)21-18(26)27-11-13-7-5-4-6-8-13/h4-8,12,16H,3,9-11H2,1-2H3,(H,19,22)(H,20,25)(H,21,26)(H,23,24) 2-[[2-[[3-Methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetic acid CCC(C)C(C(=O)NCC(=O)NCC(=O)O)NC(=O)OCC1=CC=CC=C1 1.400 17972112;7408168;7408169;133126826 NORMAN:(NS00061451);PUBCHEM:(17972112 7408168 7408169 133126826);DSSTox:(DTXSID101004840) 137439215618 402.163 578 9.641 731129134738035127 731117808338752406 6343 +1 1 0.236 0.316 -109.781 1.000 1.000 227.398 C14H16O4 [M + H]+ C14H17O4+ LJJCHKIUOGODJO InChI=1S/C14H16O4/c1-8(15)10-7-9-5-6-14(2,3)18-12(9)13(17-4)11(10)16/h5-7,16H,1-4H3 1-(7-hydroxy-8-methoxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one CC(=O)C1=C(C(=C2C(=C1)C=CC(O2)(C)C)OC)O 2.700 12314885 COCONUT:(CNP0355597);SUPERNATURAL:(SN0207081);PUBCHEM:(12314885);LOTUS:(Q105152614) 271581186 249.112 578 9.641 731129250416940222 731117808380695450 6344 +1 1 0.590 0.736 -84.412 1.000 1.000 279.695 C11H12O4 [M + H]+ C11H13O4+ CDICDSOGTRCHMG InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 Sinapaldehyde COC1=CC(=CC(=C1O)OC)C=CC=O 1.400 16109953;5280802;5352903;153710440;10987510;119216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258301);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280802);SUPERNATURAL:(SN0042630 SN0042631);MESH:(5280802);FooDB:(FDB001515);PUBCHEM:(16109953 5280802 5352903 153710440 10987510 119216);COCONUT:(CNP0165715);METACYC:(SINAPALDEHYDE);PLANTCYC:(SINAPALDEHYDE);CHEBI:(27949);KEGG:(C05610);DSSTox:(DTXSID10863340 DTXSID201016569 DTXSID901233504);LOTUS:(Q63392287 Q2288772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CDICDSOGTRCHMG-UHFFFAOYSA-N) 138503391614 209.081 579 9.643 731129070917504999 731117808422638494 6345 +1 1 0.019 0.019 -424.896 0.648 0.157 103.978 C35H55NO12 [M + H]+ C35H56NO12+ FQZBJLVTYXEPJZ InChI=1S/C35H55NO12/c37-35(36-11-1-2-12-38-19-27-23-45-27)31-9-10-32(42-16-6-3-13-39-20-28-24-46-28)34(44-18-8-5-15-41-22-30-26-48-30)33(31)43-17-7-4-14-40-21-29-25-47-29/h9-10,27-30H,1-8,11-26H2,(H,36,37) 2,3,4-tris[4-(oxiran-2-ylmethoxy)butoxy]-N-[4-(oxiran-2-ylmethoxy)butyl]benzamide C1C(O1)COCCCCNC(=O)C2=C(C(=C(C=C2)OCCCCOCC3CO3)OCCCCOCC4CO4)OCCCCOCC5CO5 2.100 88622111 PUBCHEM:(88622111) 2 682.380 579 9.644 731129081625563221 731117808460387234 6346 +1 1 0.990 0.990 -23.893 1.000 0.990 77.637 C21H25NO3 [M + H]+ C21H26NO3+ KAYVDASZRFLFRZ InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2 Dehydropipernonaline C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.300 16098225;6439947;147128 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040811);BloodExposome:(6439947);SUPERNATURAL:(SN0180668);MESH:(6439947);FooDB:(FDB020627);PUBCHEM:(16098225 6439947 147128);COCONUT:(CNP0192928);CHEBI:(174566);DSSTox:(DTXSID401315333);LOTUS:(Q76386734 Q105138044 Q105138045);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KAYVDASZRFLFRZ-UHFFFAOYSA-N) 138301931646 340.191 579 9.645 731129257526285606 731117808498135974 6347 +1 1 0.014 0.014 -158.906 0.997 0.876 19.123 C15H23F3O [M + H]+ C15H24F3O+ ZFHLFEKFXBTNCC InChI=1S/C15H23F3O/c1-4-5-6-7-8-9-10-11-13(15(16,17)18)12-14(2,3)19/h4-5,8-9,12,19H,6-7,10-11H2,1-3H3 2-Methyl-4-(trifluoromethyl)trideca-3,7,11-trien-2-ol CC=CCCC=CCCC(=CC(C)(C)O)C(F)(F)F 4.600 87893317;87893510;91373366 PUBCHEM:(87893317 87893510 91373366) 2 277.178 579 9.646 731129177251500764 731117808573633450 6348 +1 1 0.290 0.290 -167.195 1.000 0.998 54.463 C16H15NO3 [M + H]+ C16H16NO3+ PTZXGWFTLNFABM InChI=1S/C16H15NO3/c18-16(17-13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)20-11-19-14/h2,4-10H,1,3,11H2,(H,17,18) (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexa-1,5-dien-1-ylprop-2-enamide C1CC=C(C=C1)NC(=O)C=CC2=CC3=C(C=C2)OCO3 3.170 143780583 PUBCHEM:(143780583) 2 270.113 579 9.648 731129092417507520 731117808615576494 6350 +1 1 0.144 0.144 -423.914 1.000 0.994 52.183 C29H32N2O6 [M + H]+ C29H33N2O6+ OLSCQTROFWLCQQ InChI=1S/C29H32N2O6/c1-4-6-7-21-8-13-25(14-9-21)36-20-28(32)31-30-19-22-10-17-26(27(18-22)34-3)37-29(33)23-11-15-24(16-12-23)35-5-2/h8-19H,4-7,20H2,1-3H3,(H,31,32) 4-(2-((4-Butylphenoxy)acetyl)carbohydrazonoyl)-2-methoxyphenyl 4-ethoxybenzoate CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OC 6.500 51060213;75609590;92217461 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(51060213 75609590 92217461) 67108866 505.234 579 9.649 731129099644293369 731117808661713842 6351 +1 1 0.186 0.186 -251.479 1.000 1.000 165.190 C27H24O6 [M + H]+ C27H25O6+ KNBZCYSSOZHKRK InChI=1S/C27H24O6/c28-20-6-3-16(4-7-20)1-2-17-9-21(29)15-25(18-5-8-26(32)27(33)13-18)24(10-17)19-11-22(30)14-23(31)12-19/h1-9,11-14,24-25,28,30-33H,10,15H2 Longusone A C1C(C(CC(=O)C=C1C=CC2=CC=C(C=C2)O)C3=CC(=C(C=C3)O)O)C4=CC(=CC(=C4)O)O 4.100 163048002;85129150;10388738 COCONUT:(CNP0330672);SUPERNATURAL:(SN0190061);PUBCHEM:(163048002 85129150 10388738);LOTUS:(Q105143316) 271581186 445.165 579 9.649 731129222864557044 731117808699462582 6352 +1 1 0.770 0.770 -105.258 1.000 1.000 184.646 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 579 9.651 731129454394333724 731117808783348666 6353 +1 1 0.038 0.038 -691.987 0.959 0.919 60.141 C31H40N2O6 [M + H]+ C31H41N2O6+ QDGYMWPBIKSABL InChI=1S/C31H40N2O6/c1-30(2,3)39-26(35)17-18-31(29(36)33-19-8-5-9-20-33)27(23-11-6-4-7-12-23)38-28(32-31)24-13-15-25(16-14-24)37-22-10-21-34/h4,6-7,11-16,27,34H,5,8-10,17-22H2,1-3H3 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[oxo(1-piperidinyl)methyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester CC(C)(C)OC(=O)CCC1(C(OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N4CCCCC4 4.200 23863215;23919097 CHEBI:(125219);PUBCHEM:(23863215 23919097) 34 537.296 579 9.653 731129232209466417 731117808821097406 6355 +1 1 0.853 0.853 -107.194 1.000 1.000 153.753 C22H26O4 [M + H]+ C22H27O4+ GRJMIMFTPGNXIC InChI=1S/C22H26O4/c1-13-9-16-11-20(25-5)21(26-6)12-17(16)22(14(13)2)15-7-8-18(23-3)19(10-15)24-4/h7-12,14,22H,1-6H3 (-)-Cyclogalgravin CC1C(C2=CC(=C(C=C2C=C1C)OC)OC)C3=CC(=C(C=C3)OC)OC 4.600 21722960;162966989;12305410;12305411 COCONUT:(CNP0238419);SUPERNATURAL:(SN0113361);PUBCHEM:(21722960 162966989 12305410 12305411);LOTUS:(Q105016093);KNAPSACK:(GRJMIMFTPGNXIC-UHFFFAOYSA-N) 271581202 355.191 579 9.654 731129250215613619 731117808858846146 6356 +1 1 0.061 0.061 -421.234 1.000 0.934 65.655 C31H38N2O6 [M + H]+ C31H39N2O6+ BGUPGLQTKIOLGM InChI=1S/C31H38N2O6/c1-20(2)38-24-12-8-22(9-13-24)26-18-28(34)32(30(26)36)16-6-5-7-17-33-29(35)19-27(31(33)37)23-10-14-25(15-11-23)39-21(3)4/h8-15,20-21,26-27H,5-7,16-19H2,1-4H3 1,1'-(1,5-Pentanediyl)bis(3-(4-(1-methylethoxy)phenyl)-2,5-pyrrolidinedione) CC(C)OC1=CC=C(C=C1)C2CC(=O)N(C2=O)CCCCCN3C(=O)CC(C3=O)C4=CC=C(C=C4)OC(C)C 4.100 3087708 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3087708);DSSTox:(DTXSID40921846) 137506062338 535.281 579 9.656 731129254237951210 731117808896594886 6357 +1 1 0.045 0.045 -448.064 1.000 0.983 19.769 C31H38N2O6 [M + Na]+ C31H38N2NaO6+ GLZKWKDTTHMMHD InChI=1S/C31H38N2O6/c1-5-22(3)30(36)24-10-14-26(15-11-24)38-20-28(34)32-18-8-7-9-19-33-29(35)21-39-27-16-12-25(13-17-27)31(37)23(4)6-2/h10-17H,3-9,18-21H2,1-2H3,(H,32,34)(H,33,35) 2-[4-(2-methylidenebutanoyl)phenoxy]-N-[5-[[2-[4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]pentyl]acetamide CCC(=C)C(=O)C1=CC=C(C=C1)OCC(=O)NCCCCCNC(=O)COC2=CC=C(C=C2)C(=O)C(=C)CC 5.500 77845126 PUBCHEM:(77845126) 2 557.263 579 9.656 731129256188302614 731117808934343626 6358 +1 1 0.638 0.841 -41.571 1.000 0.333 223.793 C22H26O6 [M + H]+ C22H27O6+ WHNJCTMEGTVMBR InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(23-3)22(25-5)19(10-15)24-4)28-20(12)14-6-7-16-17(8-14)27-11-26-16/h6-10,12-13,20-21H,11H2,1-5H3 5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 154809472;77106968;102445801;162900930;138108114 COCONUT:(CNP0168971);SUPERNATURAL:(SN0410471);PUBCHEM:(154809472 77106968 102445801 162900930 138108114);LOTUS:(Q105305444) 271581186 387.181 579 9.656 731129116035633492 731117808976286670 6359 +1 3 0.011 0.011 -186.242 0.016 0.005 109.398 C14H18N4O2 [M + Na]+ C14H18N4NaO2+ QCUGIBXQAJFGGX InChI=1S/C14H18N4O2/c1-9(11(3)17-19)15-13-7-5-6-8-14(13)16-10(2)12(4)18-20/h5-8,19-20H,1-4H3 3-N-oxido-2-N-[2-[[(3Z)-3-oxidoiminobutan-2-ylidene]amino]phenyl]butane-2,3-diimine CC(=NC1=CC=CC=C1N=C(C)C(=NO)C)C(=NO)C 1.500 5462063;136054952;135580646;6326921 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(5462063 136054952 135580646 6326921) 67108866 297.130 579 9.657 731129262353929567 731117809018229714 6360 +1 1 0.037 0.037 -313.282 0.978 0.991 30.242 C21H23FN8O3 [M + H]+ C21H24FN8O3+ GCKCVKUISHAQJP InChI=1S/C21H23FN8O3/c1-12(19-27-17(23)16(18(24)28-19)33-29(2)21(31)32-3)14-8-6-10-26-20(14)30(25)11-13-7-4-5-9-15(13)22/h4-10H,1,11,25H2,2-3H3,(H4,23,24,27,28) methyl N-[4,6-diamino-2-[1-[2-[amino-[(2-fluorophenyl)methyl]amino]pyridin-3-yl]ethenyl]pyrimidin-5-yl]oxy-N-methylcarbamate CN(C(=O)OC)OC1=C(N=C(N=C1N)C(=C)C2=C(N=CC=C2)N(CC3=CC=CC=C3F)N)N 2.500 89150418 PUBCHEM:(89150418) 2 455.195 579 9.658 731129106963353872 731117809131475930 6363 +1 2 0.027 0.027 -402.241 0.483 0.351 129.076 C18H31N5O3 [M + Na]+ C18H31N5NaO3+ PGDRZRRHCDHRIS InChI=1S/C18H31N5O3/c1-5-6-7-8-9-10-12-26-13-11-19-17-20-15-14(21(17)2)16(24)23(4)18(25)22(15)3/h5-13H2,1-4H3,(H,19,20) 1,3,7-trimethyl-8-{[2-(octyloxy)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione CCCCCCCCOCCNC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C 3.200 3763768 SUPERNATURAL:(SN0284540);PUBCHEM:(3763768) 1048578 388.231 580 9.658 731129203709170558 731117809169224670 6364 +1 1 0.573 0.573 -150.303 1.000 1.000 71.462 C24H30O7 [M + K]+ C24H30KO7+ SITDJJDXDVFCAP InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 38347535;38347541;38347547;38347552;9932416 COCONUT:(CNP0290230);SUPERNATURAL:(SN0346585);PUBCHEM:(38347535 38347541 38347547 38347552 9932416);LOTUS:(Q105254018);GNPS:(CCMSLIB00000845876);PUBMED:(null) 271585346 469.163 580 9.659 731129117570748775 731117809206973410 6365 +1 1 0.158 0.158 -121.224 1.000 1.000 86.614 C14H16O3 [M + H]+ C14H17O3+ SXVWISLKTAUXGO InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3 Citreoviripyrone B CC=CC=CC=CC1=C(C(=CC(=O)O1)OC)C 2.700 163054157;102193198 COCONUT:(CNP0339341);MiMeDB:(MMDBc0006577);SUPERNATURAL:(SN0358252);PUBCHEM:(163054157 102193198);LOTUS:(Q77375093 Q105263363) 1345323010 233.118 580 9.659 731129266577593761 731117809248916454 6366 +1 1 0.779 0.779 -32.625 1.000 1.000 143.714 C22H28O7 [M + H]+ C22H29O7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 405.191 580 9.659 731129613861773040 731117809290859498 6367 +1 1 0.194 0.194 -296.570 1.000 1.000 102.060 C26H37NO7 [M + H]+ C26H38NO7+ AARAKDNJTRBDTA InChI=1S/C26H38NO7/c1-27(10-8-12-28)11-9-18-16-22(31-4)25(33-6)26(34-7)23(18)19(27)13-17-14-20(29-2)24(32-5)21(15-17)30-3/h14-16,19,28H,8-13H2,1-7H3/q+1 3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCO 3.300 11124086 PUBCHEM:(11124086) 2 476.265 580 9.660 731129470911503038 731117809332802542 6368 +1 1 -Infinity -Infinity -340.063 1.000 1.000 185.927 C19H21O5 [M + H]+ C19H22O5+ GWUJUKQQCYCIFW InChI=1S/C19H21O5/c1-22-17-9-14(13-6-4-5-7-13)8-15(11-18(20)23-2)16(10-17)12-19(21)24-3/h4-7,9,11-12,14H,8,10H2,1-3H3 COC1=CC(CC(=CC(=O)OC)C(=CC(=O)OC)C1)[C]2[CH][CH][CH][CH]2 3.200 46915622 PUBCHEM:(46915622) 2 330.147 580 9.661 731129098398585047 731117809374745586 6369 +1 1 0.348 0.348 -147.426 1.000 1.000 275.049 C20H18O5 [M + H]+ C20H19O5+ BRGSCZGIVBCYBV InChI=1S/C20H18O5/c1-22-19-10-13(3-2-6-21)7-15-11-16(25-20(15)19)8-14-4-5-17-18(9-14)24-12-23-17/h2-5,7,9-11,21H,6,8,12H2,1H3 3-{2-[(2H-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-benzofuran-5-yl}prop-2-en-1-ol COC1=CC(=CC2=C1OC(=C2)CC3=CC4=C(C=C3)OCO4)C=CCO 3.800 162956433 COCONUT:(CNP0227382);SUPERNATURAL:(SN0033302);PUBCHEM:(162956433);LOTUS:(Q104944789 Q104944790) 271581186 339.123 580 9.661 731129107319869723 731117809496380410 6371 +1 1 0.214 0.214 -189.529 1.000 1.000 58.015 C18H28N2O3 [M + H]+ C18H29N2O3+ NYHCBMJWOZNEDR InChI=1S/C18H28N2O3/c1-13(2)9-20(10-14(3)4)11-18(21)19-8-15-5-6-16-17(7-15)23-12-22-16/h5-7,13-14H,8-12H2,1-4H3,(H,19,21) N-(1,3-benzodioxol-5-ylmethyl)-2-[bis(2-methylpropyl)amino]acetamide CC(C)CN(CC(C)C)CC(=O)NCC1=CC2=C(C=C1)OCO2 3.129 33927085 PUBCHEM:(33927085) 2 321.218 580 9.661 731129269278725570 731117809416688630 6370 +1 2 0.067 0.067 -362.162 0.148 0.404 47.551 C38H40N6O6 [M + H]+ C38H41N6O6+ YXSIPVMEJUWUHA InChI=1S/C38H40N6O6/c1-21-9-13-29(23(3)17-21)39-37(47)35(25(5)45)43-41-31-15-11-27(19-33(31)49-7)28-12-16-32(34(20-28)50-8)42-44-36(26(6)46)38(48)40-30-14-10-22(2)18-24(30)4/h9-20,35-36H,1-8H3,(H,39,47)(H,40,48) 2,2'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxobutyramide] CC1=CC(=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=C(C=C4)C)C)OC)OC)C 8.200 99693106;129393649;129393650;110930 NORMAN:(NS00044445);PUBCHEM:(99693106 129393649 129393650 110930);DSSTox:(DTXSID50276096 DTXSID90884336) 137439215618 677.307 580 9.663 731129114869616970 731117809613820930 6374 +1 1 0.541 0.567 -165.076 1.000 1.000 99.466 C24H30O7 [M + Na]+ C24H30NaO7+ SITDJJDXDVFCAP InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 38347535;38347541;38347547;38347552;9932416 COCONUT:(CNP0290230);SUPERNATURAL:(SN0346585);PUBCHEM:(38347535 38347541 38347547 38347552 9932416);LOTUS:(Q105254018);GNPS:(CCMSLIB00000845876);PUBMED:(null) 271585346 453.189 580 9.663 731129155491451441 731117809534129150 6373 +1 1 0.289 0.289 -115.199 1.000 1.000 197.954 C21H22O6 [M + H]+ C21H23O6+ UUUXPUGZNDRYSV InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3 Beta-Methylcubebin COC1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 3.900 75048908;101690800;10067738;143315948;44575384;59800034 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0230990);SUPERNATURAL:(SN0380731);MESH:(59800034);PUBCHEM:(75048908 101690800 10067738 143315948 44575384 59800034);LOTUS:(Q104399134 Q105279617 Q105279615);PUBMED:(null);KNAPSACK:(UUUXPUGZNDRYSV-UHFFFAOYSA-N) 288358486 371.149 580 9.663 731129479753095903 731117809693512714 6377 +1 1 0.017 0.017 -387.234 0.856 0.937 138.549 C17H23N3O5 [M + Na]+ C17H23N3NaO5+ AGTXQVOKXZQMHW InChI=1S/C17H23N3O5/c1-24-9-3-8-18-15(21)10-14-16(22)20(17(23)19-14)11-12-4-6-13(25-2)7-5-12/h4-7,14H,3,8-11H2,1-2H3,(H,18,21)(H,19,23) 2-{1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl}-N-(3-methoxypropyl)acetamide COCCCNC(=O)CC1C(=O)N(C(=O)N1)CC2=CC=C(C=C2)OC 0.100 124860235;75491257;110209977 COCONUT:(CNP0403338);SUPERNATURAL:(SN0005231);PUBCHEM:(124860235 75491257 110209977) 3145730 372.153 580 9.664 731129150001107449 731117809777398802 6379 +1 1 0.017 0.017 -156.428 0.995 0.998 31.548 C12H25N3OSi [M + Na]+ C12H25N3NaOSi+ PSBFBYQCJVZHGH InChI=1S/C12H25N3OSi/c1-11(7-9-14-15-13)8-10-16-17(5,6)12(2,3)4/h8,10-11H,7,9H2,1-6H3 [(Z,3S)-5-azido-3-methylpent-1-enoxy]-tert-butyl-dimethylsilane CC(CCN=[N+]=[N-])C=CO[Si](C)(C)C(C)(C)C 4.358 135017311;46177334;46177408 PUBCHEM:(135017311 46177334 46177408) 2 278.166 580 9.664 731129160105185887 731117809735455758 6378 +1 1 0.037 0.047 -319.035 1.000 1.000 122.563 C20H21NO4 [M + H]+ C20H22NO4+ VKOYHDUYNOJITD InChI=1S/C20H21NO4/c1-3-24-19(22)18(20(23)25-4-2)14-21-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18H,3-4H2,1-2H3 Diethyl 2-((biphenyl-4-ylamino)methylene)malonate CCOC(=O)C(C=NC1=CC=C(C=C1)C2=CC=CC=C2)C(=O)OCC 4.100 54396838 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(54396838) 16777218 340.155 580 9.664 731129119407853938 731117809852896282 6381 +1 1 0.124 0.124 -210.447 0.921 0.350 26.092 C16H21NO3 [M + Na]+ C16H21NNaO3+ BNZAMEQYBNDOMC InChI=1S/C16H21NO3/c1-16(2,20)12-17-15(19)11-7-6-10-14(18)13-8-4-3-5-9-13/h3-11,14,18,20H,12H2,1-2H3,(H,17,19) (E,E)-6-Hydroxy-N-(2-hydroxy-2-methylpropyl)-6-phenyl-2,4-hexadienamide CC(C)(CNC(=O)C=CC=CC(C1=CC=CC=C1)O)O 1.400 6449392 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6449392) 67108866 298.142 580 9.665 731129163578069644 731117809890645022 6382 +1 1 0.086 0.099 -135.676 1.000 1.000 142.314 C17H14O4 [M + H]+ C17H15O4+ OUAHROFFUILDCC InChI=1S/C17H14O4/c1-19-11-7-8-13(16(9-11)20-2)17-10-14(18)12-5-3-4-6-15(12)21-17/h3-10H,1-2H3 2-(2,4-dimethoxyphenyl)-4H-chromen-4-one COC1=CC(=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2)OC 3.477 688673 COCONUT:(CNP0044831);SUPERNATURAL:(SN0275236);PUBCHEM:(688673);PUBMED:(null) 3145794 283.097 580 9.665 731129276690060783 731117809970336806 6384 +1 1 0.071 0.071 -937.297 1.000 0.994 26.940 C31H36N2O9 [M + H]+ C31H37N2O9+ XJYNWFATYCJLGJ InChI=1S/C31H36N2O9/c1-17-7-6-10-21(34)9-5-3-4-8-20-13-23(35)28(29(37)27(20)31(39)42-17)22(15-26(36)33-18(2)30(32)38)19-11-12-24-25(14-19)41-16-40-24/h4,8,11-14,17-18,22,35,37H,3,5-7,9-10,15-16H2,1-2H3,(H2,32,38)(H,33,36) N~2~-{3-(1,3-benzodioxol-5-yl)-3-[(3S,11E)-14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl]propanoyl}-L-alaninamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NC(C)C(=O)N)C3=CC4=C(C=C3)OCO4)O 3.700 145705322 SUPERNATURAL:(SN0432262);PUBCHEM:(145705322) 1048578 581.250 580 9.665 731129480092834538 731117810008085546 6385 +1 1 0.097 0.097 -394.869 1.000 0.962 37.293 C19H25NO4 [M + H]+ C19H26NO4+ WZUKZWWUKUZCLB InChI=1S/C19H25NO4/c21-19-15(10-14-4-5-17-18(11-14)24-13-23-17)2-1-3-16(19)12-20-6-8-22-9-7-20/h4-5,10-11,16,19,21H,1-3,6-9,12-13H2 2-(1,3-Benzodioxol-5-ylmethylene)-6-(4-morpholinylmethyl)cyclohexanol C1CC(C(C(=CC2=CC3=C(C=C2)OCO3)C1)O)CN4CCOCC4 2.000 6447002;20384260;3053411 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6447002 20384260 3053411) 67108866 332.186 580 9.666 731129202840949617 731117810087777330 6387 +1 1 0.075 0.075 -173.763 1.000 1.000 51.830 C21H22O6 [M + Na]+ C21H22NaO6+ CCJZMFCTSISMAP InChI=1S/C21H22O6/c1-10(2)4-5-11-8-13-19-14(9-26-20(13)18(24)16(11)22)12-6-7-15(25-3)17(23)21(12)27-19/h4,6-8,14,19,22-24H,5,9H2,1-3H3 14-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,6,15-triol CC(=CCC1=CC2=C(C(=C1O)O)OCC3C2OC4=C3C=CC(=C4O)OC)C 3.800 38363798;38363800;38363803;38363806;45783156 COCONUT:(CNP0061597);PUBCHEM:(38363798 38363800 38363803 38363806 45783156) 2097154 393.132 580 9.666 731129481112050420 731117810125526070 6388 +1 2 0.027 0.027 -653.542 0.028 0.022 50.816 C39H49N5O6 [M + Na]+ C39H49N5NaO6+ HGLNUSNAKTZJGO InChI=1S/C39H49N5O6/c1-39(2,3)42-37(49)33-23-43(22-31-18-29-16-26(24-45)20-40-38(29)50-31)13-14-44(33)21-30(46)17-28(15-25-9-5-4-6-10-25)36(48)41-35-32-12-8-7-11-27(32)19-34(35)47/h4-12,16,18,20,28,30,33-35,45-47H,13-15,17,19,21-24H2,1-3H3,(H,41,48)(H,42,49) (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[[5-(hydroxymethyl)furo[2,3-b]pyridin-2-yl]methyl]piperazine-2-carboxamide CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CC6=CC(=CN=C6O5)CO 2.700 5482001;481027;44342392 BloodExposome:(5482001);PUBCHEM:(5482001 481027 44342392);PUBMED 4194370 706.358 580 9.666 731129488879901473 731117810209412158 6390 +1 1 0.099 0.099 -154.124 1.000 0.333 222.201 C21H22O4 [M + H]+ C21H23O4+ YYNFBKNLDDYIRS InChI=1S/C21H22O4/c1-13-8-16-11-20(24-4)18(22-2)9-14(16)6-7-15-10-19(23-3)21(25-5)12-17(13)15/h9-13H,8H2,1-5H3 6,7,14,15-Tetramethoxy-10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne CC1CC2=CC(=C(C=C2C#CC3=CC(=C(C=C13)OC)OC)OC)OC 4.500 88576686 PUBCHEM:(88576686) 2 339.159 580 9.666 731129126433313162 731117810381378638 6394 +1 1 0.188 0.188 -174.373 1.000 1.000 216.919 C20H20O4 [M + H]+ C20H21O4+ FMRNCDXSOOJISX InChI=1S/C20H20O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-11,21H,1-4H3 2-methoxy-4-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]phenol CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC(=C(C=C3)O)OC 4.900 10314175;71437692 COCONUT:(CNP0172594);SUPERNATURAL:(SN0089819);PUBCHEM:(10314175 71437692);LOTUS:(Q104997997 Q104997998);PUBMED:(null) 271581250 325.144 580 9.666 731129153662734854 731117810335241290 6393 +1 1 0.189 0.189 -140.290 1.000 1.000 256.689 C18H18O5 [M + H]+ C18H19O5+ QWMCEOGSQJICKQ InChI=1S/C18H18O5/c1-19-13-9-11-7-5-6-8-12(11)23-18-16(13)14(20-2)10-15(21-3)17(18)22-4/h5-10H,1-4H3 1,2,4,5-Tetramethoxybenzo[b][1]benzoxepine COC1=CC2=CC=CC=C2OC3=C1C(=CC(=C3OC)OC)OC 3.500 18379946 PUBCHEM:(18379946) 2 315.123 580 9.666 731129217994970079 731117810293298246 6392 +1 1 0.106 0.106 -154.867 1.000 0.500 117.188 C20H20O4 [M + C2H3N + H]+ C22H24NO4+ AKGXRWOSGJLLNQ InChI=1S/C20H20O4/c1-12(2)6-7-13-17(22-5)15-10-11-20(3,4)24-19(15)14-8-9-16(21)23-18(13)14/h6-11H,1H2,2-5H3 Cis-Avicennin CC(=C)C=CC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC 4.800 163184486;5247864;5321265 COCONUT:(CNP0260296);SUPERNATURAL:(SN0007856);PUBCHEM:(163184486 5247864 5321265);LOTUS:(Q104399578 Q104913647 Q104913646);PUBMED:(null);KNAPSACK:(AKGXRWOSGJLLNQ-UHFFFAOYSA-N) 271581266 366.170 580 9.666 731129226446492684 731117810494624850 6395 +1 1 0.219 0.219 -94.274 1.000 1.000 242.211 C13H16O5 [M + H]+ C13H17O5+ JUIAYCOXGQGLKM InChI=1S/C13H16O5/c1-15-10-8-9(6-5-7-14)11(16-2)13(18-4)12(10)17-3/h5-8H,1-4H3 3-(2,3,4,5-tetramethoxyphenyl)prop-2-enal COC1=C(C(=C(C(=C1)C=CC=O)OC)OC)OC 1.700 101712357;71334530 COCONUT:(CNP0268058);SUPERNATURAL:(SN0175476);PUBCHEM:(101712357 71334530);DSSTox:(DTXSID00762636);LOTUS:(Q82718075 Q105135249) 137710534658 253.107 580 9.666 731129290174748274 731117810251355202 6391 +1 2 0.096 0.112 -351.211 0.086 0.305 36.638 C28H23N5O5 [M + H]+ C28H24N5O5+ VCLOZUGEZMWXFF InChI=1S/C28H23N5O5/c1-37-23-11-10-21(15-24(23)38-2)30-25-26-29-12-13-33(26)16-22(32-25)18-4-3-5-19(14-18)27(34)31-20-8-6-17(7-9-20)28(35)36/h3-16H,1-2H3,(H,30,32)(H,31,34)(H,35,36) 4-[(3-{8-[(3,4-Dimethoxyphenyl)amino]imidazo[1,2-A]pyrazin-6-Yl}benzoyl)amino]benzoic Acid COC1=C(C=C(C=C1)NC2=NC(=CN3C2=NC=C3)C4=CC(=CC=C4)C(=O)NC5=CC=C(C=C5)C(=O)O)OC 4.500 44189262 PUBCHEMANNOTATIONBIO;PUBCHEM:(44189262);PUBMED 16777282 510.176 580 9.667 731129227096609820 731117810532373590 6398 +1 1 0.309 0.309 -452.803 0.634 0.681 41.401 C25H41N7O7 [M + H]+ C25H42N7O7+ AEYIBAPLFDNVGD InChI=1S/C25H41N7O7/c1-13(2)7-19(23(37)30-18(10-33)8-17-9-26-12-27-17)31-25(39)21(14(3)4)32-22(36)15(5)28-24(38)20(11-34)29-16(6)35/h9-10,12-15,18-21,34H,7-8,11H2,1-6H3,(H,26,27)(H,28,38)(H,29,35)(H,30,37)(H,31,39)(H,32,36) (2S)-2-[(Ac-Ser-Ala-Val-Leu-)Amino]-3-(1H-imidazole-4-yl)propanal CC(C)CC(C(=O)NC(CC1=CN=CN1)C=O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C -0.500 162533787;54592395 PUBCHEMANNOTATIONBIO;PUBCHEM:(162533787 54592395);PUBMED 16777282 552.315 580 9.667 731129230041011238 731117810574316634 6399 +1 1 0.112 0.112 -341.689 0.999 0.799 42.742 C32H40N2O6 [M + H]+ C32H41N2O6+ RHCWJASAGFPHLO InChI=1S/C32H40N2O6/c1-21(2)39-25-13-9-23(10-14-25)27-19-29(35)33(31(27)37)17-7-5-6-8-18-34-30(36)20-28(32(34)38)24-11-15-26(16-12-24)40-22(3)4/h9-16,21-22,27-28H,5-8,17-20H2,1-4H3 (3S)-1-[6-[(3R)-2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]hexyl]-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione CC(C)OC1=CC=C(C=C1)C2CC(=O)N(C2=O)CCCCCCN3C(=O)CC(C3=O)C4=CC=C(C=C4)OC(C)C 4.400 40746825;3087709;98171137;98171138 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(40746825 3087709 98171137 98171138);DSSTox:(DTXSID00921847) 137506062338 549.296 580 9.667 731129132863181217 731117810616259678 6400 +1 1 0.070 0.070 -504.811 1.000 0.993 22.145 C31H36N2O9 [M + K]+ C31H36KN2O9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 619.206 580 9.669 731129161141178998 731117810700145766 6402 +1 1 0.018 0.018 -314.549 0.995 0.489 37.358 C43H46O13 [M + Na]+ C43H46NaO13+ LIRJKUBLMNFOFS InChI=1S/C43H46O13/c1-45-32-14-28(22-44)15-33(46-2)40(32)54-24-30-18-36(49-5)42(37(19-30)50-6)56-26-31-20-38(51-7)43(39(21-31)52-8)55-25-29-16-34(47-3)41(35(17-29)48-4)53-23-27-12-10-9-11-13-27/h9-22H,23-26H2,1-8H3 4-[[4-[[4-[(3,5-Dimethoxy-4-phenylmethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]methoxy]-3,5-dimethoxyphenyl]methoxy]-3,5-dimethoxybenzaldehyde COC1=CC(=CC(=C1OCC2=CC=CC=C2)OC)COC3=C(C=C(C=C3OC)COC4=C(C=C(C=C4OC)COC5=C(C=C(C=C5OC)C=O)OC)OC)OC 7.000 11787597 PUBCHEM:(11787597) 2 793.284 580 9.669 731129154182828561 731117810742088810 6403 +1 3 0.030 0.040 -339.047 0.022 0.020 4.859 C21H25FN4O4 [M + K]+ C21H25FKN4O4+ ZYQXLHQISPRWHG InChI=1S/C21H25FN4O4/c22-15-2-1-3-16(12-15)23-19(28)25-10-11-26-17(13-25)21(30-20(26)29)6-8-24(9-7-21)18(27)14-4-5-14/h1-3,12,14,17H,4-11,13H2,(H,23,28) 1'-(cyclopropanecarbonyl)-N-(3-fluorophenyl)-3-oxospiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-1,4'-piperidine]-7-carboxamide C1CC1C(=O)N2CCC3(CC2)C4CN(CCN4C(=O)O3)C(=O)NC5=CC(=CC=C5)F 1.100 137918676 SUPERNATURAL:(SN0483824);PUBCHEM:(137918676) 1048578 455.147 580 9.670 731129137233646031 731117810872112242 6405 +1 1 0.738 0.953 -71.193 1.000 1.000 61.942 C16H21NO3 [M + H]+ C16H22NO3+ CSGDXLXTJVRNEA InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18) 4,5-Dihydropiperlonguminine CC(C)CNC(=O)C=CCCC1=CC2=C(C=C1)OCO2 3.519 12682184;71345969 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0193578);HMDB:(HMDB0041488);CHEBI:(173965);SUPERNATURAL:(SN0054208);MESH:(12682184);FooDB:(FDB021456);PUBCHEM:(12682184 71345969);DSSTox:(DTXSID101310427);LOTUS:(Q76422874 Q104969239);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737326 276.160 580 9.670 731129154925220390 731117810792420462 6404 +1 1 0.542 0.775 -100.295 1.000 0.997 76.411 C20H22O4 [M + H]+ C20H23O4+ ZTNZPWXCSNAVLW InChI=1S/C20H22O4/c1-11-6-14-8-18-19(24-10-23-18)9-15(14)20(12(11)2)13-4-5-16(21)17(7-13)22-3/h4-5,7-9,11-12,20-21H,6,10H2,1-3H3 (+)-Isootobaphenol CC1CC2=CC3=C(C=C2C(C1C)C4=CC(=C(C=C4)O)OC)OCO3 4.700 14078172;101781432;44447181 COCONUT:(CNP0268896);SUPERNATURAL:(SN0479879);PUBCHEM:(14078172 101781432 44447181);DSSTox:(DTXSID701112942);LOTUS:(Q105383056);PUBMED:(null) 137710534722 327.160 580 9.671 731129146624692707 731117810955998330 6408 +1 1 0.610 0.610 -25.383 1.000 1.000 82.302 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 580 9.671 731129157110452808 731117810914055286 6407 +1 1 0.118 0.118 -337.285 0.975 0.692 31.179 C29H41NO9 [M + Na]+ C29H41NNaO9+ ZRESJBQBTZQTHG InChI=1S/C29H41NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-14,22,24-25,33-34H,5-12,15-17H2,1-4H3 1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C(CC23C1C4=CC5=C(C=C4CCN2CCC3)OCO5)OC)O)O 2.300 25229548 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(25229548) 16777218 570.266 580 9.671 731129149762032110 731117811073438854 6411 +1 1 0.164 0.164 -411.827 1.000 1.000 47.414 C31H36N2O9 [M + Na]+ C31H36N2NaO9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 603.232 580 9.671 731129160499450475 731117811035690114 6410 +1 1 0.040 0.040 -442.477 1.000 1.000 59.274 C13H20FNO4 [M + Na]+ C13H20FNNaO4+ NBOURJIOPAPXKD InChI=1S/C13H20FNO4/c1-13(2,3)15-6-8(16)7-19-10-5-4-9(17)12(18)11(10)14/h4-5,8,15-18H,6-7H2,1-3H3 4-[3-(Tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol CC(C)(C)NCC(COC1=C(C(=C(C=C1)O)O)F)O 1.200 559929 MESH:(559929);PUBCHEM:(559929);DSSTox:(DTXSID20927568);PUBMED:(null) 137438953542 296.126 580 9.672 731129162231698049 731117811148936334 6413 +1 1 0.048 0.048 -321.092 0.888 0.987 25.719 C12H19F2N3O2 [M + H]+ C12H20F2N3O2+ NSZDZPRWSUHXAN InChI=1S/C12H19F2N3O2/c1-3-8(4-2)9-5-10(19-17-9)11(18)16-7-12(13,14)6-15/h5,8H,3-4,6-7,15H2,1-2H3,(H,16,18) N-(3-amino-2,2-difluoropropyl)-3-pentan-3-yl-1,2-oxazole-5-carboxamide CCC(CC)C1=NOC(=C1)C(=O)NCC(CN)(F)F 1.600 120412236 PUBCHEM:(120412236) 2 276.152 580 9.672 731129164341432982 731117811195073682 6414 +1 1 0.155 0.155 -109.560 1.000 1.000 174.516 C11H14O4 [M + H]+ C11H15O4+ DFUGWNKUOJIKNF InChI=1S/C11H14O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h4-6,8,12-13H,1H2,2-3H3 4-(1-hydroxyprop-2-en-1-yl)-2,6-dimethoxyphenol COC1=CC(=CC(=C1O)OC)C(C=C)O 1.500 162818189;92001001 COCONUT:(CNP0076072);SUPERNATURAL:(SN0064581);PUBCHEM:(162818189 92001001) 3145730 211.097 580 9.673 731129166446973601 731117811241211030 6415 +1 1 0.812 0.812 -78.095 1.000 1.000 183.732 C17H19NO4 [M + H]+ C17H20NO4+ VOXQNTWMJFAWIA InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2 1-{3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]oxirane-2-carbonyl}piperidine C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4 2.200 163089459;163089457;163089458;163089460;163089461;94203017;94203018;94203019;94203020;85308959;10902686 COCONUT:(CNP0406641);NORMAN:(NS00097128);SUPERNATURAL:(SN0396166);PUBCHEM:(163089459 163089457 163089458 163089460 163089461 94203017 94203018 94203019 94203020 85308959 10902686);GNPS:(CCMSLIB00000852178);PUBMED:(null) 3412034 302.139 580 9.673 731129173384352454 731117811295736986 6416 +1 1 0.307 0.307 -176.668 1.000 0.333 307.913 C21H24O5 [M + H]+ C21H25O5+ HSMDOSKNXLVXIP InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3 Calopiptin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 4.300 9548905;9548906;163187712;134715084;94828221;10428345;10450921;45268387;26113494;26113495;188429;12302263;12302264;12302265;12302266;12302267 COCONUT:(CNP0173484);CHEBI:(65937 65938);SUPERNATURAL:(SN0134200);MESH:(9548905 10450921);PUBCHEM:(9548905 9548906 163187712 134715084 94828221 10428345 10450921 45268387 26113494 26113495 188429 12302263 12302264 12302265 12302266 12302267);DSSTox:(DTXSID60977527);LOTUS:(Q104400215 Q105033116 Q105033114 Q105033112 Q105033117 Q105033111 Q82962717 Q27134438 Q105033109 Q105033113 Q104396372 Q105033107 Q105033108 Q104399510 Q27134436);PUBMED:(null);KNAPSACK:(HSMDOSKNXLVXIP-UHFFFAOYSA-N) 137710534774 357.170 580 9.673 731129208255796126 731117811341874334 6417 +1 1 0.914 0.914 -11.856 1.000 1.000 67.527 C16H19NO3 [M + H]+ C16H20NO3+ WHAAPCGHVWVUEX InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) Piperlonguminine CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.122 5320621;24180653;88780278;276752;24763329;24763330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030187);BloodExposome:(5320621);SUPERNATURAL:(SN0410048);MESH:(5320621);FooDB:(FDB002005);PUBCHEM:(5320621 24180653 88780278 276752 24763329 24763330);GNPS:(CCMSLIB00000080181);COCONUT:(CNP0230795);CHEBI:(173942);DSSTox:(DTXSID401021742);LOTUS:(Q15425267 Q105305172 Q104200215 Q105305175);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHAAPCGHVWVUEX-UHFFFAOYSA-N) 138301935742 274.144 580 9.673 731129209237263294 731117811392205986 6418 +1 1 0.569 0.569 -227.855 1.000 0.500 237.348 C23H28O5 [M + H]+ C23H29O5+ VWLNRZMXUGHWIP InChI=1S/C23H28O5/c1-6-15-9-17(11-20(24-4)23(15)25-5)22-14(3)13(2)21(28-22)16-7-8-18-19(10-16)27-12-26-18/h7-11,13-14,21-22H,6,12H2,1-5H3 5-[5-(3-ethyl-4,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole CCC1=C(C(=CC(=C1)C2C(C(C(O2)C3=CC4=C(C=C3)OCO4)C)C)OC)OC 5.100 162865557;162865558 COCONUT:(CNP0128966);SUPERNATURAL:(SN0401983);PUBCHEM:(162865557 162865558) 3145730 385.202 581 9.675 731129191747015421 731117811434149030 6419 +1 1 0.044 0.044 -395.357 1.000 1.000 85.577 C13H20N4O3 [M + Na]+ C13H20N4NaO3+ MQOBEEMDFNRXKY InChI=1S/C13H20N4O3/c1-16(2)12(18)15-17(10-6-9-14)13(19)20-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10,14H2,1-2H3,(H,15,18) N(alpha)-(N,N-Dimethylcarbamoyl)-alpha-azaornithine phenyl ester CN(C)C(=O)NN(CCCN)C(=O)OC1=CC=CC=C1 0.600 3035722 MESH:(3035722);PUBCHEM:(3035722);DSSTox:(DTXSID80161961);PUBMED 137438953542 303.143 581 9.676 731129172017009335 731117811476092074 6420 +1 1 0.193 0.193 -275.873 1.000 1.000 91.718 C17H19NO4 [M + Na]+ C17H19NNaO4+ FUVJDWFLSZRIQX InChI=1S/C17H19NO4/c1-18-5-4-9-2-3-12-15(16(9)18)10-6-13-14(21-8-20-13)7-11(10)17(19)22-12/h2,6-7,12,15-17,19H,3-5,8H2,1H3 Odulin CN1CCC2=CCC3C(C21)C4=CC5=C(C=C4C(O3)O)OCO5 1.100 101919101;162876475;12313689 COCONUT:(CNP0141702);SUPERNATURAL:(SN0096122);PUBCHEM:(101919101 162876475 12313689);LOTUS:(Q105002078);KNAPSACK:(FUVJDWFLSZRIQX-UHFFFAOYSA-N) 271581202 324.121 581 9.676 731129197992334127 731117811513840814 6421 +1 1 0.007 0.007 -548.999 0.999 0.998 80.106 C25H37N7O7 [M + H]+ C25H38N7O7+ WERPWVDKFWCCKR InChI=1S/C25H37N7O7/c1-16(33)26-22-24(38-18(3)35)23(37-17(2)34)21-15-32-14-20(28-30-32)10-7-5-4-6-9-19-13-31(29-27-19)11-8-12-36-25(22)39-21/h13-14,21-25H,4-12,15H2,1-3H3,(H,26,33) CC(=O)NC1C(C(C2CN3C=C(CCCCCCC4=CN(CCCOC1O2)N=N4)N=N3)OC(=O)C)OC(=O)C 0.500 162409212 PUBCHEM:(162409212) 2 548.284 581 9.677 731129460740315729 731117811606115510 6423 +1 1 0.397 0.397 -365.765 1.000 0.995 37.489 C30H32N2O6 [M + H]+ C30H33N2O6+ DUDIWAZOEHKYGC InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3 (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4 5.100 16429349;5942305;27301823;27301825;3865241 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429349 5942305 27301823 27301825 3865241) 67108866 517.234 581 9.682 731129210403279817 731117811643864250 6424 +1 1 0.190 0.190 -143.375 1.000 0.333 235.126 C23H28O7 [M + H3N + H]+ C23H32NO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 434.218 581 9.683 731134935343070177 731117811685807294 6425 +1 1 0.051 0.051 -374.406 1.000 0.500 188.836 C25H35NO7 [M + H]+ C25H36NO7+ FUDDPCATVZFGCZ InChI=1S/C25H35NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16-21,27-29H,9,13H2,1-5H3,(H,26,31) Lankacidinol CC1C2CC(C=CC(=CCC(C=CC(=CC(C(C1=O)(C(=O)O2)C)NC(=O)C(C)O)C)O)C)O 1.500 155934418;163191566;163193488;163193489;163193490;163193491;163193492;163193493;23305262;102117113;101643269;162911572;162911573;162911574;162911575;162911576;6441442;135993864;139589211;121225227;122362166;90473034;71436246 COCONUT:(CNP0180449);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0095611);PUBCHEM:(155934418 163191566 163193488 163193489 163193490 163193491 163193492 163193493 23305262 102117113 101643269 162911572 162911573 162911574 162911575 162911576 6441442 135993864 139589211 121225227 122362166 90473034 71436246);DSSTox:(DTXSID501099334);LOTUS:(Q111253890 Q111262320 Q111253892 Q111279911 Q111252421 Q111262744 Q110184128 Q27256416) 137777643522 462.249 581 9.683 731134996437302702 731117811731944642 6426 +1 1 0.123 0.123 -256.531 0.999 0.753 10.653 C20H23NO5 [M + Na]+ C20H23NNaO5+ MFEONICBEYWTEG InChI=1S/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3 2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile COC1=C(C=C(C=C1)C(CC2=CC(=C(C(=C2)OC)OC)OC)C#N)OC 3.400 1778763;1778765;3712390 COCONUT:(CNP0358657);SUPERNATURAL:(SN0223959);PUBCHEM:(1778763 1778765 3712390) 3145730 380.148 581 9.684 731129462912965250 731117811769693382 6427 +1 1 0.551 0.551 -236.925 1.000 1.000 193.752 C20H23NO5 [M + H]+ C20H24NO5+ FRTBVNGOQKIFQJ InChI=1S/C20H23NO5/c1-15(22)25-18-11-10-17(14-19(18)26-16(2)23)8-4-5-9-20(24)21-12-6-3-7-13-21/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3 [2-acetyloxy-4-[(1E,3E)-5-oxo-5-piperidin-1-ylpenta-1,3-dienyl]phenyl] acetate CC(=O)OC1=C(C=C(C=C1)C=CC=CC(=O)N2CCCCC2)OC(=O)C 2.800 70693855 PUBCHEM:(70693855);PUBMED:(null) 66 358.165 581 9.684 731129222805836778 731117811807442122 6428 +1 1 0.023 0.023 -340.987 0.993 0.000 187.913 C23H32O9 [M + H]+ C23H33O9+ CPTQKVROSNDWKU InChI=1S/C23H32O9/c1-15(9-22(31-19(5)27)11-16(2)13-24)10-23(32-20(6)28)12-21(14-30-18(4)26)7-8-29-17(3)25/h7,10-11,13,22-23H,8-9,12,14H2,1-6H3 4,8,12-Tris(Acetyloxy)-10-[(Acetyloxy)Methyl]-2,6-Dimethyl-2,6,10-Dodecatrienal CC(=CC(CC(=CCOC(=O)C)COC(=O)C)OC(=O)C)CC(C=C(C)C=O)OC(=O)C 2.200 162877690;162877691 COCONUT:(CNP0143107);TeroMol:(TKC166404 TKC043161);SUPERNATURAL:(SN0052328);PUBCHEM:(162877690 162877691);LOTUS:(Q104967744);KNAPSACK:(CPTQKVROSNDWKU-UHFFFAOYSA-N) 279969810 453.213 581 9.684 731129349649979410 731117811849385166 6429 +1 1 0.313 0.313 -47.490 1.000 1.000 324.335 C15H22O [M + H]+ C15H23O+ FFBKCAHJVBTEGU InChI=1S/C15H22O/c1-10(2)14(11(3)4)12-7-13(16)9-15(5,6)8-12/h7H,1,8-9H2,2-6H3 3-(1-Isopropylidene-2-methylallyl)-5,5-dimethyl-2-cyclohexene-1-one CC(=C(C1=CC(=O)CC(C1)(C)C)C(=C)C)C 4.600 10775212 PUBCHEM:(10775212) 2 219.175 581 9.686 731129172906201794 731117811891328210 6430 +1 1 0.091 0.091 -109.923 1.000 1.000 351.133 C15H26O3 [M - H2O + H]+ C15H25O2+ XLNXCFYJSBMHJC InChI=1S/C15H26O3/c1-6-14(4,17)10-8-12-15(5,18)11-7-9-13(2,3)16/h6-9,12,16-18H,1,10-11H2,2-5H3 2,6,10-trimethyldodeca-3,7,11-triene-2,6,10-triol CC(C)(C=CCC(C)(C=CCC(C)(C=C)O)O)O 1.400 163086429;163086430;134822164 COCONUT:(CNP0399718);TeroMol:(TKC034587 TKC202760);SUPERNATURAL:(SN0433479);PUBCHEM:(163086429 163086430 134822164) 11534338 237.185 581 9.686 731129463189789325 731117811937465558 6431 +1 1 0.215 0.317 -223.041 1.000 0.500 170.931 C24H32O9 [M + H3N + H]+ C24H36NO9+ QGKJGQDHZIBMKX InChI=1S/C24H32O9/c1-13-8-20(32-15(3)26)23(11-30-14(2)25)18(4-5-19(27)24(23)12-31-24)22(13)9-17(33-21(22)28)16-6-7-29-10-16/h6-7,10,13,17-21,27-28H,4-5,8-9,11-12H2,1-3H3 [8'-(acetyloxy)-5''-(furan-3-yl)-2',2''-dihydroxy-6'-methyl-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-yl]methyl acetate CC1CC(C2(C(C13CC(OC3O)C4=COC=C4)CCC(C25CO5)O)COC(=O)C)OC(=O)C 0.900 21635657;73090254;11762362 COCONUT:(CNP0359350);TeroMol:(TKC015809);SUPERNATURAL:(SN0304702);PUBCHEM:(21635657 73090254 11762362);LOTUS:(Q105220387 Q105220389 Q105220391) 279969794 482.239 581 9.686 731129419166374146 731117811975214298 6432 +1 1 0.126 0.126 -168.066 1.000 1.000 64.952 C16H35NO2 [M + H]+ C16H36NO2+ NKFNBVMJTSYZDV InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 CCCCCCCCCCCCN(CCO)CCO 4.500 21224599;352309 COCONUT:(CNP0458539);NORMAN:(NS00047598);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0247817);PUBCHEM:(21224599 352309);DSSTox:(DTXSID30199113 DTXSID4042090);PUBMED:(null) 137509470274 274.274 581 9.687 731129349889054746 731117812021351646 6433 +1 1 0.309 0.309 -137.924 1.000 1.000 211.247 C15H23O [M + H]+ C15H24O+ RAPOCIFFFWURAJ InChI=1S/C15H23O/c1-15(10-5-8-14(16)12-15)11-9-13-6-3-2-4-7-13/h6,12H,2-5,7-11H2,1H3 CC1(CCCC(=O)[CH]1)CCC2=CCCCC2 3.800 11264461 PUBCHEM:(11264461) 2 220.182 581 9.687 731129420479191317 731117812138792170 6436 +1 1 0.088 0.088 -66.527 1.000 1.000 166.747 C15H22O [M - H2O + H]+ C15H21+ ZVSZHMFUICOVPY InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8,14H,1,5-6,9-10H2,2-4H3 3,7-dimethyl-10-(prop-1-en-2-yl)cyclodeca-3,7-dien-1-one CC1=CCC(C(=O)CC(=CCC1)C)C(=C)C 3.400 163046828;163046829;129860714 COCONUT:(CNP0329187);TeroMol:(TKC193755);SUPERNATURAL:(SN0481547);PUBCHEM:(163046828 163046829 129860714) 11534338 201.164 581 9.687 731134997108391364 731117812096849126 6435 +1 1 0.178 0.239 -248.415 1.000 1.000 175.292 C24H32O9 [M + H]+ C24H33O9+ QGKJGQDHZIBMKX InChI=1S/C24H32O9/c1-13-8-20(32-15(3)26)23(11-30-14(2)25)18(4-5-19(27)24(23)12-31-24)22(13)9-17(33-21(22)28)16-6-7-29-10-16/h6-7,10,13,17-21,27-28H,4-5,8-9,11-12H2,1-3H3 [8'-(acetyloxy)-5''-(furan-3-yl)-2',2''-dihydroxy-6'-methyl-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-yl]methyl acetate CC1CC(C2(C(C13CC(OC3O)C4=COC=C4)CCC(C25CO5)O)COC(=O)C)OC(=O)C 0.900 21635657;73090254;11762362 COCONUT:(CNP0359350);TeroMol:(TKC015809);SUPERNATURAL:(SN0304702);PUBCHEM:(21635657 73090254 11762362);LOTUS:(Q105220387 Q105220389 Q105220391) 279969794 465.212 581 9.691 731129442696419777 731117812176540910 6437 +1 1 0.220 0.220 -119.080 1.000 1.000 89.458 C23H28O7 [M + Na]+ C23H28NaO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 439.173 581 9.691 731129243739608176 731117812214289650 6438 +1 1 0.052 0.052 -380.481 1.000 0.911 38.361 C28H30N2O6 [M + Na]+ C28H30N2NaO6+ UGGHNAIJUKARMZ InChI=1S/C28H30N2O6/c1-33-25-11-20-7-9-29(14-22(20)12-26(25)34-2)16-23-13-24(31)27(17-35-23)36-18-28(32)30-10-8-19-5-3-4-6-21(19)15-30/h3-6,11-13,17H,7-10,14-16,18H2,1-2H3 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethoxy]-4H-pyran-4-one COC1=C(C=C2CN(CCC2=C1)CC3=CC(=O)C(=CO3)OCC(=O)N4CCC5=CC=CC=C5C4)OC 2.700 75491927 COCONUT:(CNP0403864);SUPERNATURAL:(SN0369620);PUBCHEM:(75491927) 3145730 513.200 581 9.691 731129251587151059 731117812289787126 6439 +1 1 0.527 0.601 -71.104 1.000 1.000 239.198 C12H14O4 [M + H]+ C12H15O4+ XDSHNNRBLSBDAP InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3 3,4,5-Trimethoxycinnamaldehyde COC1=CC(=CC(=C1OC)OC)C=CC=O 2.032 5839209;12514230;36798 COCONUT:(CNP0189014);BloodExposome:(36798);CHEBI:(113534 182466);SUPERNATURAL:(SN0427361);MESH:(5839209);PUBCHEM:(5839209 12514230 36798);DSSTox:(DTXSID00904837 DTXSID901286822);LOTUS:(Q27194424 Q27237259);GNPS:(CCMSLIB00000846091);PUBMED:(null) 137714733158 223.097 582 9.694 731129266091054486 731117812331730170 6441 +1 1 0.070 0.070 -385.605 1.000 0.999 133.474 C27H27NO7 [M + H]+ C27H28NO7+ SUSRJKSSWXDFKP InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32) (E)-3-{(2,3-Trans)-2-(4-Hydroxy-3-Methoxyphenyl)-3-Hydroxymethyl-2,3-Dihydrobenzo[B][1,4]Dioxin-6-Yl}-N-(4-Hydroxyphenethyl)Acrylamide COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C=CC(=O)NCCC4=CC=C(C=C4)O)CO)O 3.500 162875313;162875314;71524305;71524306;78097858 COCONUT:(CNP0140401);SUPERNATURAL:(SN0355881);PUBCHEM:(162875313 162875314 71524305 71524306 78097858);LOTUS:(Q105261409 Q115968947 Q105261405 Q105261408);PUBMED:(null) 271581250 478.187 582 9.695 731129285514876507 731117812369478910 6442 +1 1 0.249 0.249 -257.934 1.000 0.986 91.779 C20H21NO3 [M + H]+ C20H22NO3+ KQYSIFIPXCMPLJ InChI=1S/C20H21NO3/c22-19(21-13-5-2-6-14-21)15-24-18-11-9-17(10-12-18)20(23)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2 Piperidine, 1-((4-benzoylphenoxy)acetyl)- C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3 3.846 3038920 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3038920);DSSTox:(DTXSID10194823) 137506062338 324.160 582 9.697 731129233773941820 731117812411421954 6443 +1 1 0.182 0.241 -283.688 1.000 1.000 74.251 C16H21NO4 [M + H]+ C16H22NO4+ TYFKYDTUEMTUNY InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3 1-(pyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2 2.200 808227;2288517;121169 COCONUT:(CNP0261213);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0363288);PUBCHEM:(808227 2288517 121169);LOTUS:(Q105267283 Q105267284 Q105267285);PUBMED:(null) 338690114 292.155 582 9.699 731129199351288656 731117812449170694 6444 +1 1 0.327 0.327 -159.012 1.000 0.999 81.608 C18H25NO2 [M + H]+ C18H26NO2+ DBFLRDUEDTXDAR InChI=1S/C18H25NO2/c20-15-5-2-7-17-8-10-18(11-9-17)21-16-6-14-19-12-3-1-4-13-19/h8-11,20H,1,3-6,12-16H2 1-{3-[4-(4-Hydroxybut-1-yn-1-yl)phenoxy]propyl}piperidine C1CCN(CC1)CCCOC2=CC=C(C=C2)C#CCCO 3.100 57672010 PUBCHEM:(57672010);PUBMED:(null) 66 288.196 582 9.701 731129200802517851 731117812491113738 6445 +1 1 0.651 0.651 -221.808 1.000 1.000 220.306 C23H35NO2 [M + H]+ C23H36NO2+ QTDZRBHQQYRERW InChI=1S/C23H35NO2/c1-5-7-8-9-18-13-21(25)23(22(26)14-18)20-12-16(3)10-11-19(20)17(4)15-24-6-2/h12-14,19-20,24-26H,4-11,15H2,1-3H3 (-)-trans-2-(10-(Ethylamino)-p-mentha-1,8-dien-3-yl)-5-pentylresorcinol CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)CNCC)C)O 5.900 44144789;44281534;24845988 TeroMol:(TKC105872 TKC083809);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(44144789 44281534 24845988);DSSTox:(DTXSID90918807);PUBMED:(null) 137514451010 358.274 582 9.702 731129204841632660 731117812533056782 6446 +1 1 0.312 0.312 -204.316 1.000 1.000 179.191 C15H27NO2 [M + H]+ C15H28NO2+ ZFNHTPGNNDBTCK InChI=1S/C15H27NO2/c1-4-5-6-7-8-9-10-11-14(17)15(18)16-12-13(2)3/h4-7,13-14,17H,8-12H2,1-3H3,(H,16,18) Undeca-7Z,9E-Diene-2-Hydroxic Acid Isobutylamide CC=CC=CCCCCC(C(=O)NCC(C)C)O 3.500 162788474 COCONUT:(CNP0000303);SUPERNATURAL:(SN0469021);PUBCHEM:(162788474);LOTUS:(Q105374459) 271581186 254.212 582 9.703 731129234080126034 731117812570805522 6447 +1 1 0.129 0.129 -366.935 0.998 0.995 70.980 C31H38N2O5 [M + H]+ C31H39N2O5+ SYHYUYXIFUNFHB InChI=1S/C31H38N2O5/c1-4-31(37)16-13-26-24-10-9-22-17-23(11-14-29(22,2)25(24)12-15-30(26,31)3)33-38-19-27(34)32-18-20-5-7-21(8-6-20)28(35)36/h1,5-8,17,24-26,37H,9-16,18-19H2,2-3H3,(H,32,34)(H,35,36) 4-({2-[({1-ethynyl-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ylidene}amino)oxy]acetamido}methyl)benzoic acid CC12CCC(=NOCC(=O)NCC3=CC=C(C=C3)C(=O)O)C=C1CCC4C2CCC5(C4CCC5(C#C)O)C 4.791 154804167;95371646;163079752;16401936;135639209;71753191;3814439 COCONUT:(CNP0385146);SUPERNATURAL:(SN0358621);PUBCHEM:(154804167 95371646 163079752 16401936 135639209 71753191 3814439) 3145730 519.286 582 9.706 731129233807496262 731117812612748566 6448 +1 1 0.396 0.432 -53.368 1.000 1.000 51.131 C18H16O7 [M + H]+ C18H17O7+ DRRWBCNQOKKKOL InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3 Eupatilin COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC 2.900 5273755 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029469);BloodExposome:(5273755);LIPIDMAPS:(LMPK12111228);SUPERNATURAL:(SN0073649);MESH:(5273755);FooDB:(FDB000591);PUBCHEM:(5273755);COCONUT:(CNP0156199);NORMAN:(NS00116298);CHEBI:(4932);KEGG:(C10040);DSSTox:(DTXSID30176904);LOTUS:(Q3060385);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(DRRWBCNQOKKKOL-UHFFFAOYSA-N) 140449677694 345.097 582 9.707 731129204124406665 731117812650497306 6449 +1 1 0.287 0.287 -231.610 1.000 1.000 227.766 C23H26O6 [M + H]+ C23H27O6+ HKPBKTJFDWPYQN InChI=1S/C23H26O6/c1-15(24)28-14-19-18-12-16(6-5-11-25-2)7-9-20(18)29-23(19)17-8-10-21(26-3)22(13-17)27-4/h5-10,12-13,19,23H,11,14H2,1-4H3 [2-(3,4-dimethoxyphenyl)-5-(3-methoxyprop-1-en-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate CC(=O)OCC1C(OC2=C1C=C(C=C2)C=CCOC)C3=CC(=C(C=C3)OC)OC 3.400 163058588;132989152 COCONUT:(CNP0346316);SUPERNATURAL:(SN0128217);PUBCHEM:(163058588 132989152) 3145730 399.181 582 9.708 731129253923378398 731117812692440350 6450 +1 1 0.123 0.123 -220.261 1.000 0.987 75.820 C17H13NO4 [M + H]+ C17H14NO4+ BEJYYZULZYIARA InChI=1S/C17H13NO4/c1-2-22-17(21)12-8-7-11-13(14(12)18)16(20)10-6-4-3-5-9(10)15(11)19/h3-8H,2,18H2,1H3 Ethyl 1-aminoanthraquinone-2-carboxylate CCOC(=O)C1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N 3.000 80059 NORMAN:(NS00047453);PUBCHEM:(80059);DSSTox:(DTXSID70974981) 137439215618 296.092 583 9.715 731129208574563250 731117812767937830 6452 +1 3 0.026 0.026 -95.099 0.081 0.096 7.153 C18H18N4 [M + Na]+ C18H18N4Na+ KBVFRXIGQQRMEF InChI=1S/C18H18N4/c1-3-11-19-17(5-1)21-13-15-7-9-16(10-8-15)14-22-18-6-2-4-12-20-18/h1-12H,13-14H2,(H,19,21)(H,20,22) N-[[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]pyridin-2-amine C1=CC=NC(=C1)NCC2=CC=C(C=C2)CNC3=CC=CC=N3 3.400 11565518 PUBCHEMANNOTATIONSAFETYANDTOXIC;MESH:(11565518);PUBCHEM:(11565518);DSSTox:(DTXSID10468697);PUBMED 137506062406 313.142 583 9.715 731129255873729804 731117812730189090 6451 +1 1 0.093 0.093 -475.992 1.000 1.000 52.074 C20H27NO4 [M + H]+ C20H28NO4+ LFYOCZKXTODFDI InChI=1S/C20H27NO4/c1-24-17-8-6-15(13-18(17)25-2)7-9-19(22)21-12-11-20(23)10-4-3-5-16(20)14-21/h6-9,13,16,23H,3-5,10-12,14H2,1-2H3 1-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC 2.700 4366562;6570823;7001833;7965991;162937941;6081403;71964070;1764961 COCONUT:(CNP0208162);SUPERNATURAL:(SN0204420);PUBCHEM:(4366562 6570823 7001833 7965991 162937941 6081403 71964070 1764961) 3145730 346.202 583 9.718 731129210730435540 731117812809880874 6453 +1 1 0.302 0.302 -318.578 0.998 0.998 52.054 C35H34N2O7 [M + H]+ C35H35N2O7+ UECJCXQEOYFKEB InChI=1S/C35H34N2O7/c1-42-34(40)30(18-24-12-6-3-7-13-24)36-32(38)27-20-28(22-29(21-27)44-23-26-16-10-5-11-17-26)33(39)37-31(35(41)43-2)19-25-14-8-4-9-15-25/h3-17,20-22,30-31H,18-19,23H2,1-2H3,(H,36,38)(H,37,39) methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-phenylmethoxybenzoyl]amino]-3-phenylpropanoate COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)OCC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C(=O)OC 5.800 16100863 PUBCHEM:(16100863) 2 595.244 583 9.719 731129261083055426 731117812847629614 6454 +1 1 0.050 0.050 -172.666 1.000 1.000 97.825 C20H33NO2 [M + H]+ C20H34NO2+ ZWWDLJZZLSBGDA InChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-20(22)19(16-18)17(2)21-23/h14-16,22-23H,3-13H2,1-2H3 1-(2-Hydroxy-5-dodecanylphenyl)-1-ethanone (E)-oxime CCCCCCCCCCCCC1=CC(=C(C=C1)O)C(=NO)C 7.700 135559164;136437784;596526 PUBCHEM:(135559164 136437784 596526) 2 320.259 583 9.720 731129234356950101 731117812889572658 6455 +1 1 0.967 0.967 -25.887 1.000 1.000 202.813 C22H26O6 [M - H2O + H]+ C22H25O5+ PEUUVVGQIVMSAW InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3 Eudesmin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC 2.900 6992053;6993828;16464946;137795855;7000209;7068868;7299790;101876449;6326690;16760079;1549047;1715374;24011677;73117;234823;325601;325602;467005;12309534;11870582 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(137795855 73117 234823 325601);SUPERNATURAL:(SN0283466);MESH:(73117 234823 325601);PUBCHEM:(6992053 6993828 16464946 137795855 7000209 7068868 7299790 101876449 6326690 16760079 1549047 1715374 24011677 73117 234823 325601 325602 467005 12309534 11870582);GNPS:(CCMSLIB00000849000);COCONUT:(CNP0163646);CHEBI:(23);KEGG:(C10561);DSSTox:(DTXSID50951699 DTXSID701318017);LOTUS:(Q105207376 Q105207402 Q104251415 Q104398763 Q105207390 Q27105196 Q104397385 Q27284845);PUBMED:(null);KNAPSACK:(PEUUVVGQIVMSAW-UHFFFAOYSA-N) 137798619510 369.170 583 9.720 731129267672307127 731117812931515702 6456 +1 1 0.085 0.085 -314.010 1.000 0.987 180.447 C23H33NO2 [M + H]+ C23H34NO2+ BADPUGUHZNXNLE InChI=1S/C23H33NO2/c1-2-3-4-5-6-8-12-20(13-9-7-10-16-23(25)26)17-21-14-11-15-22(18-21)19-24/h10-11,14-16,18,20H,2-9,12-13,17H2,1H3,(H,25,26) 7-[(3-cyanophenyl)methyl]pentadec-2-enoic acid CCCCCCCCC(CCCC=CC(=O)O)CC1=CC(=CC=C1)C#N 7.900 162856935;162856936;162856937 COCONUT:(CNP0119814);SUPERNATURAL:(SN0020045);PUBCHEM:(162856935 162856936 162856937) 3145730 356.259 583 9.721 731129462317374070 731117812973458746 6457 +1 1 0.201 0.201 -194.020 1.000 0.997 101.636 C22H21NO4 [M + H]+ C22H22NO4+ WBUSHFBAANOAFU InChI=1S/C22H21NO4/c1-16-8-13-20(21(14-16)25-2)26-15-22(24)23-17-9-11-19(12-10-17)27-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,23,24) 2-(2-methoxy-4-methylphenoxy)-N-(4-phenoxyphenyl)acetamide CC1=CC(=C(C=C1)OCC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3)OC 4.700 2092503 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(2092503) 67108866 364.155 583 9.721 731129278803990041 731117813011207486 6458 +1 1 0.445 0.445 -92.687 1.000 1.000 221.572 C17H22O4 [M - H2O + H]+ C17H21O3+ DNUVCKQEOUHKDL InChI=1S/C17H22O4/c1-9-7-12(20-11(3)18)8-17(4)6-5-13-10(2)16(19)21-15(13)14(9)17/h12-13,15H,2,5-8H2,1,3-4H3 [3As-(3Aalpha,5Abeta,7Alpha,9Balpha)]-7-(Acetyloxy)-3A,4,5,5A,6,7,8,9B-Octahydro-5A,9-Dimethyl-3-Methylenenaphtho[1,2-B]Furan-2(3H)-One CC1=C2C3C(CCC2(CC(C1)OC(=O)C)C)C(=C)C(=O)O3 2.300 14589093;14589094 COCONUT:(CNP0324231);TeroMol:(TKC036834);SUPERNATURAL:(SN0070669);PUBCHEM:(14589093 14589094);LOTUS:(Q104985742);KNAPSACK:(DNUVCKQEOUHKDL-UHFFFAOYSA-N) 279969810 273.149 583 9.722 731129262920160627 731117813048956226 6459 +1 1 0.102 0.127 -79.580 1.000 1.000 332.504 C15H20O3 [M + H]+ C15H21O3+ ZFHSKBJBODQVBX InChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18) Pechueloic Acid CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C(=O)O 2.400 5321022;162948936;59273187;3081082;25212131;71761007;24094149;133556462 COCONUT:(CNP0219536);TeroMol:(TKC040067 TKC092704 TKC040068 TKC150169 TKC092703);BloodExposome:(3081082 71761007 24094149 133556462);CHEBI:(183941);SUPERNATURAL:(SN0468868);MESH:(3081082 24094149 71761007 133556462);PUBCHEM:(5321022 162948936 59273187 3081082 25212131 71761007 24094149 133556462);DSSTox:(DTXSID90151111);LOTUS:(Q105374180);GNPS:(CCMSLIB00000852485);PUBMED:(null);KNAPSACK:(ZFHSKBJBODQVBX-UHFFFAOYSA-N) 137723121782 249.149 583 9.723 731129237062276186 731117813128648010 6461 +1 1 0.359 0.359 -82.801 1.000 1.000 217.642 C14H18O [M + H]+ C14H19O+ OMEIGXLENLLPST InChI=1S/C14H18O/c1-13(2)9-6-7-14(13,3)11-4-5-12(15)10(11)8-9/h4-5,9H,6-8H2,1-3H3 8-Methyl-5alpha,8alpha-isopropylidene-5,6,7,8-tetrahydroazulene-3(4H)-one CC1(C2CCC1(C3=C(C2)C(=O)C=C3)C)C 3.300 122204289 TeroMol:(TKC033058);PUBCHEM:(122204289) 8388610 203.143 583 9.723 731129421557127452 731117813086704966 6460 +1 1 0.007 0.026 -528.568 1.000 0.839 127.923 C25H37NO8 [M + H]+ C25H38NO8+ OTRLHYKIRJOZHW InChI=1S/C25H37NO8/c1-5-26-10-13-6-7-16(31-4)24-17(13)20(34-12(2)27)25(21(24)26)23(32-11-33-25)9-15(30-3)14-8-22(24,29)19(23)18(14)28/h13-21,28-29H,5-11H2,1-4H3 Anthriscifolcine C CCN1CC2CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC(=O)C)OC -0.400 163105438;23412634;102079760;16743113;73318621 COCONUT:(CNP0425539);SUPERNATURAL:(SN0274984);PUBCHEM:(163105438 23412634 102079760 16743113 73318621);LOTUS:(Q105199773);KNAPSACK:(OTRLHYKIRJOZHW-UHFFFAOYSA-N) 271581202 480.260 583 9.724 731129298726934206 731117813174785358 6462 +1 1 0.567 0.567 -75.674 1.000 0.983 64.018 C23H30O8 [M + Na]+ C23H30NaO8+ QHYPOKHWZKVCEW InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3 Myristicanol A CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)C=CCO)OC 2.800 163194549;154497063;14018328;162926503;162926504;131753104;72726274 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0196275);HMDB:(HMDB0041311);CHEBI:(176118);SUPERNATURAL:(SN0305908);FooDB:(FDB021230);PUBCHEM:(163194549 154497063 14018328 162926503 162926504 131753104 72726274);DSSTox:(DTXSID501107771);LOTUS:(Q105221215 Q105221214);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(QHYPOKHWZKVCEW-UHFFFAOYSA-N) 138297737274 457.184 584 9.725 731129254909039872 731117813212534098 6463 +1 1 0.256 0.256 -99.900 1.000 1.000 277.741 C23H30O8 [M - H2O + H]+ C23H29O7+ QHYPOKHWZKVCEW InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3 Myristicanol A CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)C=CCO)OC 2.800 163194549;154497063;14018328;162926503;162926504;131753104;72726274 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0196275);HMDB:(HMDB0041311);CHEBI:(176118);SUPERNATURAL:(SN0305908);FooDB:(FDB021230);PUBCHEM:(163194549 154497063 14018328 162926503 162926504 131753104 72726274);DSSTox:(DTXSID501107771);LOTUS:(Q105221215 Q105221214);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(QHYPOKHWZKVCEW-UHFFFAOYSA-N) 138297737274 417.192 584 9.726 731129301105104616 731117813267060054 6464 +1 1 0.057 0.057 -321.966 0.939 0.951 151.489 C17H18FN5O3 [M + H]+ C17H19FN5O3+ PENVSKZDUMTOCG InChI=1S/C17H18FN5O3/c1-10-7-11-13(23-10)3-4-14(15(11)18)26-17-12(16(19)20-9-21-17)8-22-25-6-5-24-2/h3-4,7-9,23H,5-6H2,1-2H3,(H2,19,20,21) 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(Z)-2-methoxyethoxyiminomethyl]pyrimidin-4-amine CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NC(=C3C=NOCCOC)N 2.200 74077332;23646064;153274595 PUBCHEMANNOTATIONBIO;PUBCHEM:(74077332 23646064 153274595);PUBMED 16777282 360.146 584 9.726 731129246679815302 731117813309003098 6465 +1 1 0.594 0.612 -97.189 1.000 1.000 288.103 C17H22O4 [M + H]+ C17H23O4+ PQZAVXWUUFLUKB InChI=1S/C17H22O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h13-15H,1,5-8H2,2-4H3 3,8a-dimethyl-5-methylidene-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-8-yl acetate CC1=C2CC3C(=C)CCC(C3(CC2OC1=O)C)OC(=O)C 2.100 162907770;97045420;97045421;97045423;92466171;92466173;615378 COCONUT:(CNP0176354);TeroMol:(TKC036820 TKC134220 TKC134219 TKC134222 TKC134218 TKC134221);SUPERNATURAL:(SN0292881);PUBCHEM:(162907770 97045420 97045421 97045423 92466171 92466173 615378);LOTUS:(Q105213546);GNPS:(CCMSLIB00000854553);PUBMED:(null) 279973954 291.160 584 9.727 731129241038476389 731117813359334750 6466 +1 1 0.381 0.381 -76.345 1.000 1.000 237.592 C15H20O3 [M - H4O2 + H]+ C15H17O+ PZQLQSNITGNRMK InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3 2Alpha-Hydroxy-Eudesm-3,11(13)-Dien-12,8Beta-Olide CC1=C(CCC2(C1CC3C(C2)OC(=O)C3=C)C)O 2.300 163105616;163105617 COCONUT:(CNP0425692);SUPERNATURAL:(SN0299449);PUBCHEM:(163105616 163105617);LOTUS:(Q105217089);KNAPSACK:(PZQLQSNITGNRMK-UHFFFAOYSA-N) 271581202 213.128 584 9.728 731129256884557089 731117813401277794 6467 +1 1 0.267 0.267 -86.063 1.000 1.000 300.656 C15H20O3 [M - H2O + H]+ C15H19O2+ AVFIYMSJDDGDBQ InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3 Tomentosin CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2 1.900 118701094;101423111;14109627;162903757;162903758;540288;155173;26183541;26183542;26183543;26183544;44453629 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0256134);TeroMol:(TKC135298 TKC135304 TKC043286 TKC040151 TKC135302 TKC135303 TKC135305 TKC135299 TKC135306);BloodExposome:(540288);SUPERNATURAL:(SN0016273);MESH:(155173 44453629);PUBCHEM:(118701094 101423111 14109627 162903757 162903758 540288 155173 26183541 26183542 26183543 26183544 44453629);GNPS:(CCMSLIB00000848974);COCONUT:(CNP0172039);NORMAN:(NS00094046 NS00094050 NS00097069);CHEBI:(9631 181311);KEGG:(C09562);DSSTox:(DTXSID10955274);LOTUS:(Q104919448 Q104919445 Q104919430 Q104919449 Q104252433 Q104397933 Q27108453);PUBMED:(null);KNAPSACK:(AVFIYMSJDDGDBQ-UHFFFAOYSA-N) 137740161406 231.138 584 9.728 731129258050573617 731117813443220838 6468 +1 5 0.029 0.029 -383.927 0.010 0.009 90.507 C21H20ClN3O3 [M + K]+ C21H20ClKN3O3+ QLKGVECXEKDGRM InChI=1S/C21H20ClN3O3/c1-27-19-8-3-2-7-18(19)24-9-11-25(12-10-24)21(26)17-14-20(28-23-17)15-5-4-6-16(22)13-15/h2-8,13-14H,9-12H2,1H3 [5-(3-Chlorophenyl)-3-isoxazolyl]-[4-(2-methoxyphenyl)-1-piperazinyl]methanone COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=NOC(=C3)C4=CC(=CC=C4)Cl 4.000 3242202 CHEBI:(109576);PUBCHEM:(3242202);PUBMED 98 436.082 584 9.728 731129262882411885 731117813489358186 6469 +1 5 0.012 0.012 -294.122 0.012 0.012 44.051 C20H20ClN3O2 [M + K]+ C20H20ClKN3O2+ FNQVEEGAVUPKDF InChI=1S/C20H20ClN3O2/c1-4-23(19(25)15-10-12-16(21)13-11-15)18-14(2)22(3)24(20(18)26)17-8-6-5-7-9-17/h5-13H,4H2,1-3H3 BENZAMIDE, N-ANTIPYRINYL-p-CHLORO-N-ETHYL- CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC=C(C=C3)Cl 4.200 27109 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(27109);DSSTox:(DTXSID90164842) 137506062338 408.087 584 9.728 731129285032531540 731117813527106926 6470 +1 1 0.204 0.204 -97.508 1.000 1.000 254.040 C22H26O6 [M + H]+ C22H27O6+ PSHTYLFDZHEUIM InChI=1S/C22H26O6/c1-6-7-26-21-18(24-4)11-16(12-19(21)25-5)14(2)8-15-9-17(23-3)22-20(10-15)27-13-28-22/h6,9-12,14H,1,7-8,13H2,2-5H3 6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2H-1,3-benzodioxole CC(CC1=CC2=C(C(=C1)OC)OCO2)C3=CC(=C(C(=C3)OC)OCC=C)OC 4.800 162875623;15126370 COCONUT:(CNP0140741);SUPERNATURAL:(SN0293878);PUBCHEM:(162875623 15126370);LOTUS:(Q105214186) 271581186 387.181 584 9.729 731129325855692672 731117813569049970 6471 +1 1 0.057 0.057 -407.148 0.979 0.976 62.092 C19H15ClN4O4 [M + H]+ C19H16ClN4O4+ HBRPAOBJMLURKG InChI=1S/C19H15ClN4O4/c20-12-5-11(6-13(8-12)28-18-9-16(25)22-18)7-17(26)23-24-10-21-15-4-2-1-3-14(15)19(24)27/h1-6,8,10,18H,7,9H2,(H,22,25)(H,23,26) C1C(NC1=O)OC2=CC(=CC(=C2)CC(=O)NN3C=NC4=CC=CC=C4C3=O)Cl 1.800 154857069 PUBCHEMANNOTATIONBIO;PUBCHEM:(154857069) 16777218 399.085 584 9.735 731129249540330652 731117813648741750 6472 +1 1 0.896 0.947 -54.613 1.000 0.999 57.739 C18H19NO2 [M + H]+ C18H20NO2+ CHPUDVNXYIZPKX InChI=1S/C18H19NO2/c1-21-17-10-7-16(8-11-17)13-14-19-18(20)12-9-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,19,20) Pisoniamide COC1=CC=C(C=C1)CCNC(=O)C=CC2=CC=CC=C2 3.720 22299236;768470;768471 COCONUT:(CNP0129544);CHEBI:(67367);SUPERNATURAL:(SN0045982);PUBCHEM:(22299236 768470 768471);LOTUS:(Q104959098 Q27135825) 271581218 282.149 584 9.740 731129250022675624 731117813686490490 6474 +1 1 0.358 0.358 -144.991 1.000 0.494 175.816 C23H30O8 [M + H3N + H]+ C23H34NO8+ XYZHIKQPDFXBSJ InChI=1S/C23H30O8/c1-26-18-8-13(7-17(25)22(18)29-4)6-15-12-31-21(16(15)11-24)14-9-19(27-2)23(30-5)20(10-14)28-3/h7-10,15-16,21,24-25H,6,11-12H2,1-5H3 5-{[4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl}-2,3-dimethoxyphenol COC1=CC(=CC(=C1OC)O)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC 2.700 14655035;14655036;162858780 COCONUT:(CNP0121704);SUPERNATURAL:(SN0443837);PUBCHEM:(14655035 14655036 162858780);LOTUS:(Q105344758) 271581186 452.229 584 9.740 731129299888756426 731117813728433534 6475 +1 2 0.041 0.041 -327.809 0.097 0.151 138.986 C17H28N10O5 [M + H]+ C17H29N10O5+ DZKYWMFNVSLOMJ InChI=1S/C17H28N10O5/c1-19-14(29)21-26(12-10-8-7-9-11(12)24(5)13(18)28)17(32)27(22-16(31)23(3)4)25(6)15(30)20-2/h7-10H,1-6H3,(H2,18,28)(H,20,30)(H,22,31)(H2,19,21,29) 1-[2-[Carbamoyl(methyl)amino]phenyl]-3-(dimethylcarbamoylamino)-1-(methylcarbamoylamino)-3-[methyl(methylcarbamoyl)amino]urea CNC(=O)NN(C1=CC=CC=C1N(C)C(=O)N)C(=O)N(NC(=O)N(C)C)N(C)C(=O)NC -1.000 141040215 PUBCHEM:(141040215) 2 453.232 584 9.740 731129441886919072 731117813766182274 6476 +1 1 0.480 0.536 -97.627 1.000 1.000 258.100 C11H12O4 [M + H]+ C11H13O4+ CDICDSOGTRCHMG InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 Sinapaldehyde COC1=CC(=CC(=C1O)OC)C=CC=O 1.400 16109953;5280802;5352903;153710440;10987510;119216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258301);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280802);SUPERNATURAL:(SN0042630 SN0042631);MESH:(5280802);FooDB:(FDB001515);PUBCHEM:(16109953 5280802 5352903 153710440 10987510 119216);COCONUT:(CNP0165715);METACYC:(SINAPALDEHYDE);PLANTCYC:(SINAPALDEHYDE);CHEBI:(27949);KEGG:(C05610);DSSTox:(DTXSID10863340 DTXSID201016569 DTXSID901233504);LOTUS:(Q63392287 Q2288772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CDICDSOGTRCHMG-UHFFFAOYSA-N) 138503391614 209.081 584 9.741 731129469724514994 731117813883622798 6479 +1 1 0.048 0.048 -345.075 0.990 1.000 165.075 C12H20ClNO [M + H]+ C12H21ClNO+ ASRARHGVZZWRRS InChI=1S/C12H20ClNO/c1-8(2)10-5-6-12(4,11(13)7-10)14-9(3)15/h10-11H,1,5-7H2,2-4H3,(H,14,15) N-(2-chloro-1-methyl-4-prop-1-en-2-ylcyclohexyl)acetamide CC(=C)C1CCC(C(C1)Cl)(C)NC(=O)C 2.800 85565395 TeroMol:(TKC083592);PUBCHEM:(85565395) 8388610 230.131 585 9.743 731129254770627829 731117813921371538 6480 +1 1 0.318 0.318 -131.884 1.000 0.911 42.132 C22H28O7 [M + Na]+ C22H28NaO7+ JJVOBQHHQSQIMW InChI=1S/C22H28O7/c1-7-8-14-9-18(27-5)22(19(10-14)28-6)29-13(2)20(23)15-11-16(25-3)21(24)17(12-15)26-4/h7,9-13,20,23-24H,1,8H2,2-6H3 4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,6-dimethoxyphenol CC(C(C1=CC(=C(C(=C1)OC)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 3.800 21770235;24066897;25751145;25751146;25751147 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0305286);HMDB:(HMDB0039349);CHEBI:(175233);SUPERNATURAL:(SN0167414);FooDB:(FDB018905);PUBCHEM:(21770235 24066897 25751145 25751146 25751147);DSSTox:(DTXSID801111416);LOTUS:(Q105129981);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 427.174 585 9.743 731129287473616487 731117813959120278 6481 +1 1 0.011 0.011 -558.175 1.000 0.997 61.387 C24H35NO7 [M + H]+ C24H36NO7+ BFMKQHHAHFUOFC InChI=1S/C24H35NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h6-7,12-16,18-20,26,28-29H,5,8-11H2,1-4H3 11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-one CCN1CC2(C=CC(C34C2C(C(C31)(C5(CC(C6CC4C5C6=O)OC)O)O)OC)O)COC -1.400 14168284;162958037;20056339 COCONUT:(CNP0228979);TeroMol:(TKC179400);SUPERNATURAL:(SN0024098);PUBCHEM:(14168284 162958037 20056339);LOTUS:(Q104934518) 279969794 450.249 585 9.743 731129260051256630 731117813996869018 6482 +1 1 0.018 0.037 -398.512 1.000 1.000 64.487 C18H26N2O4 [M + H]+ C18H27N2O4+ UPZMQRZINKLLKM InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)19-14-9-11-20(12-10-14)15(16(21)22)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,23)(H,21,22) (4-n-Boc-amino-piperidin-1-yl)-phenyl-acetic acid CC(C)(C)OC(=O)NC1CCN(CC1)C(C2=CC=CC=C2)C(=O)O 0.500 25417627;25417629;44890992 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(25417627 25417629 44890992);DSSTox:(DTXSID80661471) 137506062338 335.197 585 9.745 731129265663235467 731117814038812062 6483 +1 1 0.201 0.201 -395.362 1.000 1.000 68.666 C31H36N2O9 [M + Na]+ C31H36N2NaO9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 603.232 585 9.748 731129282700498490 731117814152058282 6486 +1 1 0.226 0.226 -460.700 1.000 1.000 57.696 C31H36N2O9 [M + H]+ C31H37N2O9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 581.250 585 9.748 731129293924456088 731117814114309542 6485 +1 1 0.246 0.275 -74.403 1.000 1.000 155.664 C15H24O [M - H2O + H]+ C15H23+ DGKLUHYAEJEIKG InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h5-6,12-14,16H,7-9H2,1-4H3 CC1=CCC(CC2C1CC=C2C)C(C)(C)O 3.672 TeroMol:(TKC035338) 8388608 203.180 585 9.754 731129262320375129 731117814194001326 6487 +1 3 0.074 0.074 -168.190 0.018 0.039 48.086 C11H11N5O4S [M + Na]+ C11H11N5NaO4S+ FTQPIOFFTAJFNY InChI=1S/C11H11N5O4S/c17-10(18)7-15-11(12-13-14-15)21-6-5-8-3-1-2-4-9(8)16(19)20/h1-4H,5-7H2,(H,17,18) 2-[5-[2-(2-Nitrophenyl)ethylsulfanyl]tetrazol-1-yl]acetic acid C1=CC=C(C(=C1)CCSC2=NN=NN2CC(=O)O)[N+](=O)[O-] 1.900 65947897 PUBCHEM:(65947897) 2 332.043 585 9.757 731129293265950351 731117814269498806 6489 +1 1 0.061 0.061 -265.341 1.000 1.000 123.881 C14H13FN2O5 [M + K]+ C14H13FKN2O5+ PGFIFDUAOICTSA InChI=1S/C14H13FN2O5/c1-9(18)21-8-22-13(10-5-3-2-4-6-10)17-7-11(15)12(19)16-14(17)20/h2-7,13H,8H2,1H3,(H,16,19,20) 1-(alpha-Acetoxymethoxybenzyl)-5-fluorouracil CC(=O)OCOC(C1=CC=CC=C1)N2C=C(C(=O)NC2=O)F 1.000 12802681 PUBCHEM:(12802681) 2 347.046 585 9.757 731129275624707556 731117814395327938 6492 +1 1 0.114 0.114 -231.751 1.000 0.999 14.690 C16H19NO4 [M + Na]+ C16H19NNaO4+ GVKMKQDOXARLPO InChI=1S/C16H19NO4/c1-3-20-14(18)16(11-8-12-17,15(19)21-4-2)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11H2,1-2H3 1,3-diethyl 2-(2-cyanoethyl)-2-phenylpropanedioate CCOC(=O)C(CCC#N)(C1=CC=CC=C1)C(=O)OCC 2.400 10017046 COCONUT:(CNP0066869);PUBCHEM:(10017046) 2097154 312.121 585 9.758 731129331895490498 731117814437270982 6493 +1 1 0.008 0.008 -361.562 1.000 1.000 122.242 C15H13FN2O6 [M + K]+ C15H13FKN2O6+ RJYBOJXGNPPZEQ InChI=1S/C15H13FN2O6/c1-23-15(20)11-8-10(18(21)22)9-17(14(11)19)6-7-24-13-5-3-2-4-12(13)16/h2-5,8-9H,6-7H2,1H3 Methyl 1-[2-(2-fluorophenoxy)ethyl]-5-nitro-2-oxopyridine-3-carboxylate COC(=O)C1=CC(=CN(C1=O)CCOC2=CC=CC=C2F)[N+](=O)[O-] 1.800 60401818 PUBCHEM:(60401818) 2 375.041 585 9.758 731129308398999295 731117814516962766 6495 +1 1 0.049 0.049 -246.407 0.942 0.569 49.760 C16H11NO5S [M + H]+ C16H12NO5S+ YPQKUKYNIHNDRK InChI=1S/C16H11NO5S/c1-23(21,22)15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(8-6-13)17(19)20/h2-3,5-10H,1H3 1,3-Diarylprop-2-yn-1-one, 26b CS(=O)(=O)C1=CC=C(C=C1)C#CC(=O)C2=CC=C(C=C2)[N+](=O)[O-] 2.900 11537225 PUBCHEMANNOTATIONBIO;PUBCHEM:(11537225);PUBMED 16777282 330.043 586 9.759 731129274790041038 731117814554711506 6496 +1 2 0.094 0.094 -161.990 0.073 0.101 100.613 C14H11NO2 [M + H]+ C14H12NO2+ IBDBRUPJUXYODT InChI=1S/C14H11NO2/c1-17-10-3-4-11-12-6-9(8-16)2-5-13(12)15-14(11)7-10/h2-8,15H,1H3 Clauszoline K COC1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)C=O 2.800 10537169 COCONUT:(CNP0212347);SUPERNATURAL:(SN0140927);MESH:(10537169);PUBCHEM:(10537169);LOTUS:(Q105036434);PUBMED 271581254 226.087 586 9.759 731129297875490470 731117814596654550 6497 +1 2 0.153 0.153 -159.963 0.018 0.202 49.203 C10H16N4O [M + Na]+ C10H16N4NaO+ GFNVWPOLZGTELU InChI=1S/C10H16N4O/c1-4-5-7(2)13-14-10-11-8(3)6-9(15)12-10/h6H,4-5H2,1-3H3,(H2,11,12,14,15) 4-methyl-2-[(2E)-2-pentan-2-ylidenehydrazinyl]-1H-pyrimidin-6-one CCCC(=NNC1=NC(=CC(=O)N1)C)C 0.500 135460317;135538221;135747237 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(135460317 135538221 135747237);DSSTox:(DTXSID50430176) 137506062338 231.121 586 9.761 731129302782826228 731117814760232410 6498 +1 1 0.078 0.078 -238.724 1.000 0.996 32.270 C14H15NO2 [M + H]+ C14H16NO2+ CHTYYNQOODAUGQ InChI=1S/C14H15NO2/c16-12-6-2-5-9-14(17)15-11-10-13-7-3-1-4-8-13/h1-9,12H,10-11H2,(H,15,17) 6-oxo-N-(2-phenylethyl)hexa-2,4-dienamide C1=CC=C(C=C1)CCNC(=O)C=CC=CC=O 1.800 86126119 COCONUT:(CNP0114149);SUPERNATURAL:(SN0046082);PUBCHEM:(86126119);LOTUS:(Q104959278 Q104959280) 271581186 230.118 586 9.762 731129274970396121 731117814797981150 6499 +1 1 0.255 0.255 -72.812 1.000 0.950 76.593 C16H15NO3 [M + H]+ C16H16NO3+ BCZYXBFXFATIAL InChI=1S/C16H15NO3/c1-2-11-20-15-10-6-4-8-13(15)17-16(19)12-7-3-5-9-14(12)18/h2-10,18H,1,11H2,(H,17,19) N-[2-(Allyloxy)phenyl]-2-hydroxybenzamide C=CCOC1=CC=CC=C1NC(=O)C2=CC=CC=C2O 3.049 85880089 PUBCHEM:(85880089) 2 270.113 586 9.762 731129337717184472 731117814835729890 6500 +1 1 0.041 0.041 -254.776 1.000 0.044 22.780 C13H14O4 [M + Na]+ C13H14NaO4+ CMJWTVYVMCEPGG InChI=1S/C13H14O4/c1-3-17-13(16)11(9(2)14)12(15)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3 ethyl (2S)-2-benzoyl-3-oxobutanoate CCOC(=O)C(C(=O)C)C(=O)C1=CC=CC=C1 1.900 98047210;98047211;99914 NORMAN:(NS00042827);PUBCHEM:(98047210 98047211 99914);DSSTox:(DTXSID401288754) 137439215618 257.077 586 9.762 731129277528921596 731117814873478630 6501 +1 1 0.101 0.178 -134.873 1.000 0.333 120.090 C14H23NO [M + H]+ C14H24NO+ OCUXKVCDBHKIIP InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,15,16) N-Isobutyl-2E,4E,8Z-Decatrienamide CC=CCCC=CC=CC(=O)NCC(C)C 3.600 87311060;87311177;14427412;10130699;71365553 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0401507);HMDB:(HMDB0030188);CHEBI:(169266);LIPIDMAPS:(LMFA08020366);SUPERNATURAL:(SN0261939);FooDB:(FDB002006);PUBCHEM:(87311060 87311177 14427412 10130699 71365553);DSSTox:(DTXSID30788960);LOTUS:(Q105189607 Q105189608 Q82756042);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140445220970 222.186 586 9.762 731129275364660702 731117816073049582 6503 +1 1 0.207 0.207 -252.799 1.000 0.500 148.415 C14H25NO2 [M + H]+ C14H26NO2+ FQISRHWNQFKXMA InChI=1S/C14H25NO2/c1-4-5-8-13(16)9-6-7-10-14(17)15-11-12(2)3/h6-7,9-10,12-13,16H,4-5,8,11H2,1-3H3,(H,15,17) 6-Hydroxy-Pellitorine CCCCC(C=CC=CC(=O)NCC(C)C)O 2.900 162921855;162921856 COCONUT:(CNP0191380);SUPERNATURAL:(SN0092662);PUBCHEM:(162921855 162921856) 3145730 240.196 586 9.762 731129278166455828 731117816119186930 6504 +1 1 0.232 0.232 -176.993 0.999 0.988 64.166 C11H12FNO5 [M + H]+ C11H13FNO5+ CCGQJUUOCAOPEO InChI=1S/C11H12FNO5/c1-17-9-3-2-7(4-8(9)12)13-10(14)5-18-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16) 2-[2-(3-Fluoro-4-methoxyanilino)-2-oxoethoxy]acetic acid COC1=C(C=C(C=C1)NC(=O)COCC(=O)O)F 0.600 61329381 PUBCHEM:(61329381) 2 258.078 586 9.762 731129444088928730 731117814911227370 6502 +1 1 0.054 0.054 -243.343 0.970 0.500 124.874 C14H13NO3 [M + H]+ C14H14NO3+ AHMVMWDNUHCKQY InChI=1S/C14H13NO3/c1-2-17-10-12-14(16)18-13(15-12)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3 (4Z)-4-(ethoxymethylidene)-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one CCOC=C1C(=O)OC(=N1)C=CC2=CC=CC=C2 2.500 6438578;73427322;59901757;125130 CHEBI:(58995);MESH:(6438578);PUBCHEM:(6438578 73427322 59901757 125130);DSSTox:(DTXSID401205083);PUBMED:(null) 137438953574 244.097 586 9.763 731129277617001989 731117816165324278 6505 +1 1 0.486 0.486 -171.482 1.000 1.000 71.092 C15H19NO3 [M + H]+ C15H20NO3+ RYJORCANWRPFAD InChI=1S/C15H19NO3/c1-12(11-16-7-9-19-10-8-16)15(17)13-3-5-14(18-2)6-4-13/h3-6H,1,7-11H2,2H3 N-[2-(4-Methoxybenzoyl)propene-3-yl]morpholine COC1=CC=C(C=C1)C(=O)C(=C)CN2CCOCC2 1.600 456567 BloodExposome:(456567);PUBCHEM:(456567);PUBMED:(null) 4194370 262.144 586 9.763 731129300157191900 731117816203073018 6506 +1 1 0.579 0.579 -147.743 1.000 0.333 138.051 C21H20O6 [M - H2O + H]+ C21H19O5+ HGUFUYCGEMFOAS InChI=1S/C21H20O6/c22-21-16(4-1-13-2-5-17-19(8-13)26-11-24-17)15(10-23-21)7-14-3-6-18-20(9-14)27-12-25-18/h2-3,5-6,8-9,15-16H,1,4,7,10-12H2 3-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one C1C(C(C(=O)O1)CCC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 4.000 163061305;163061306 COCONUT:(CNP0350946);SUPERNATURAL:(SN0125175);PUBCHEM:(163061305 163061306) 3145730 351.123 586 9.763 731129315218937675 731117816245016062 6507 +1 1 0.146 0.146 -185.569 1.000 0.959 34.160 C20H20O5 [M + Na]+ C20H20NaO5+ SZNSHIQLQZDXHP InChI=1S/C20H20O5/c1-10(2)3-4-11-7-13-14-9-24-20-12(5-6-15(21)18(20)23)19(14)25-17(13)8-16(11)22/h3,5-8,14,19,21-23H,4,9H2,1-2H3 13-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11,13,15-hexaene-5,6,14-triol CC(=CCC1=CC2=C(C=C1O)OC3C2COC4=C3C=CC(=C4O)O)C 3.900 74096954;23958191 COCONUT:(CNP0246188);SUPERNATURAL:(SN0359519);PUBCHEM:(74096954 23958191);LOTUS:(Q114780282);PUBMED:(null) 271581250 363.121 586 9.764 731129338925144035 731117816286959106 6508 +1 1 0.107 0.107 -298.185 0.571 0.762 32.263 C32H31N5O4 [M + H]+ C32H32N5O4+ OWYQTCMBUOLPLA InChI=1S/C32H31N5O4/c1-40-28-18-17-25(19-29(28)41-2)31(32(39)33-20-23-11-5-3-6-12-23)36(21-24-13-7-4-8-14-24)30(38)22-37-27-16-10-9-15-26(27)34-35-37/h3-19,31H,20-22H2,1-2H3,(H,33,39) (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(3,4-dimethoxyphenyl)acetamide COC1=C(C=C(C=C1)C(C(=O)NCC2=CC=CC=C2)N(CC3=CC=CC=C3)C(=O)CN4C5=CC=CC=C5N=N4)OC 4.700 3188611;98124210;98124211 PUBCHEM:(3188611 98124210 98124211) 2 550.245 586 9.764 731129281698059823 731117816324707846 6509 +1 1 0.192 0.192 -233.290 1.000 0.961 67.341 C23H28O6 [M + H]+ C23H29O6+ IYHIDVFUEBFZJV InChI=1S/C23H28O6/c1-14(12-27-16(3)24)15(2)23(17-6-8-19(25-4)21(10-17)26-5)18-7-9-20-22(11-18)29-13-28-20/h6-11,14-15,23H,12-13H2,1-5H3 4-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl acetate CC(COC(=O)C)C(C)C(C1=CC2=C(C=C1)OCO2)C3=CC(=C(C=C3)OC)OC 4.900 14655069;102056208;162907944 COCONUT:(CNP0176530);SUPERNATURAL:(SN0158578);PUBCHEM:(14655069 102056208 162907944);LOTUS:(Q105122747) 271581186 401.197 586 9.765 731129309724399393 731117816362456586 6510 +1 2 0.084 0.084 -339.448 0.164 0.366 31.940 C32H29N5O4 [M + Na]+ C32H29N5NaO4+ HOQIEASJIWGZLJ InChI=1S/C32H29N5O4/c1-17(2)16-24-26-27(30(41)36(29(26)40)20-14-12-19(13-15-20)33-18(3)38)32(35-24)22-9-5-7-11-25(22)37-28(39)21-8-4-6-10-23(21)34-31(32)37/h4-15,17,24,26-27,35H,16H2,1-3H3,(H,33,38) N-{4-[3'-(2-methylpropyl)-4',6',12-trioxo-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrol]-5'-yl]phenyl}acetamide CC(C)CC1C2C(C(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)C)C4(N1)C5=CC=CC=C5N6C4=NC7=CC=CC=C7C6=O 2.900 95374741;95374742;95374743;95374744;17571745;163084223;163084224;125298285;125298286;73399384 COCONUT:(CNP0394112);SUPERNATURAL:(SN0131310);PUBCHEM:(95374741 95374742 95374743 95374744 17571745 163084223 163084224 125298285 125298286 73399384) 3145730 570.211 586 9.765 731129348932753413 731117816404399630 6511 +1 1 0.038 0.038 -448.308 0.999 0.999 31.150 C31H33NO8 [M + H]+ C31H34NO8+ HXVLIDJYCOONBY InChI=1S/C31H33NO8/c1-36-20-13-11-19(12-14-20)31-26(18-8-5-4-6-9-18)25(29(34)32-24-10-7-15-39-24)28(33)30(31,35)27-22(38-3)16-21(37-2)17-23(27)40-31/h4-6,8-9,11-14,16-17,24-26,28,33,35H,7,10,15H2,1-3H3,(H,32,34) 2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-N-(oxolan-2-yl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide COC1=CC=C(C=C1)C23C(C(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)NC5CCCO5)C6=CC=CC=C6 3.100 9828921;85046958;10554616;10626429 COCONUT:(CNP0274870);SUPERNATURAL:(SN0138416);PUBCHEM:(9828921 85046958 10554616 10626429);LOTUS:(Q105035161) 271581186 548.229 586 9.766 731129284558575173 731117816442148370 6512 +1 1 0.691 0.728 -103.998 1.000 0.500 99.353 C21H20O6 [M + H]+ C21H21O6+ LODNQAFUIQQIPG InChI=1S/C21H20O6/c1-11-4-13(6-18-19(11)27-10-26-18)21-15-8-22-20(14(15)7-23-21)12-2-3-16-17(5-12)25-9-24-16/h2-6,14-15,20-21H,7-10H2,1H3 6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methyl-2H-1,3-benzodioxole CC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C=C5)OCO6 3.000 162861597;162861598 COCONUT:(CNP0124710);SUPERNATURAL:(SN0210881);PUBCHEM:(162861597 162861598) 3145730 369.134 586 9.769 731129290531264125 731117816484091414 6513 +1 1 0.266 0.296 -269.190 1.000 1.000 232.100 C19H23NO4 [M + H]+ C19H24NO4+ KEJODKYTBSFQKS InChI=1S/C19H23NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3,6,12-14,18,22H,4-5,7-9H2,1-2H3 [(4aR,7R,7aR)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate CC(=O)OC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(CC5)O)C=C1 1.900 14084752;14084753;142209921 NORMAN:(NS00034012);PUBCHEM:(14084752 14084753 142209921);DSSTox:(DTXSID50207486) 137439215618 330.171 586 9.769 731129309074282251 731117816526034458 6514 +1 1 0.143 0.360 -398.076 0.999 0.711 91.229 C31H35NO7 [M + H]+ C31H36NO7+ XAJNMHOSFYGLNU InChI=1S/C31H35NO7/c1-4-6-16-37-23-13-10-21(11-14-23)29(33)27-28(32(31(35)30(27)34)20-24-9-8-18-38-24)22-12-15-25(26(19-22)36-3)39-17-7-5-2/h8-15,18-19,28,33H,4-7,16-17,20H2,1-3H3 (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC(=C(C=C4)OCCCC)OC)O 6.000 16429120;5941482;27301361;27301363;3860380 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429120 5941482 27301361 27301363 3860380) 67108866 534.249 586 9.769 731129341517223918 731117816563783198 6515 +1 1 0.426 0.426 -139.969 1.000 0.977 31.967 C21H22O6 [M + Na]+ C21H22NaO6+ UVDMRNDOXNATBL InChI=1S/C21H22O6/c1-5-8-24-20-17(22-3)10-14-12(2)18(27-19(14)21(20)23-4)13-6-7-15-16(9-13)26-11-25-15/h5-7,9-10,12,18H,1,8,11H2,2-4H3 (7S8S)-D-3'5'-Dimethoxy-34-Methylenedioxy-8.1'7.O.6'4'O.7'-Neolignan CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC4=C(C=C3)OCO4 4.200 162895562;15126684;72745618 COCONUT:(CNP0162943);SUPERNATURAL:(SN0380973);PUBCHEM:(162895562 15126684 72745618);LOTUS:(Q105279763) 271581186 393.132 586 9.771 731129309686650646 731117816647669286 6517 +1 1 0.687 0.687 -84.013 1.000 1.000 206.705 C21H22O6 [M + H]+ C21H23O6+ PFCITZHTRYKFDV InChI=1S/C21H22O6/c1-11-12(2)20(14-7-17(22-3)21-18(8-14)25-10-26-21)27-19(11)13-4-5-15-16(6-13)24-9-23-15/h4-8,11-12,19-20H,9-10H2,1-3H3 (+)-5-Methoxyzuonin A CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C 4.100 102428458 PUBCHEM:(102428458) 2 371.149 586 9.772 731129347548633081 731117816689612330 6518 +1 1 0.237 0.402 -120.801 1.000 1.000 62.002 C17H13NO3 [M + H]+ C17H14NO3+ ZCNPYYVKVXSLQF InChI=1S/C17H13NO3/c1-21-12-8-6-11(7-9-12)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20) COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O 3.300 5151031;676325 COCONUT:(CNP0477273);SUPERNATURAL:(SN0466731);PUBCHEM:(5151031 676325);DSSTox:(DTXSID80350277);PUBMED 137442099266 280.097 586 9.774 731129311225960236 731117816731555374 6519 +1 1 0.049 0.049 -229.750 1.000 1.000 75.584 C24H38O6 [M + H]+ C24H39O6+ ZOMYYTGRQOUBHL InChI=1S/C24H38O6/c1-14(25)27-17-12-24(7)18(29-24)9-11-23(6)19(30-23)13-22(5)10-8-16(20(17)22)21(3,4)28-15(2)26/h16-20H,8-13H2,1-7H3 2-[12-(acetyloxy)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.0³,⁵.0⁸,¹⁰]hexadecan-14-yl]propan-2-yl acetate CC(=O)OC1CC2(C(O2)CCC3(C(O3)CC4(C1C(CC4)C(C)(C)OC(=O)C)C)C)C 3.600 85410605;11133630 COCONUT:(CNP0243575);TeroMol:(TKC002648);SUPERNATURAL:(SN0476008);PUBCHEM:(85410605 11133630) 11534338 423.275 587 9.776 731129319631345503 731117816773498418 6520 +1 1 0.030 0.089 -413.036 1.000 1.000 84.869 C26H37NO8 [M + H]+ C26H38NO8+ NGUVUOSKVYKWFD InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(32-5)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(31-4)14-9-23(25,30)18(24)17(14)29/h7-8,14-21,29-30H,6,9-12H2,1-5H3 Siwanine F CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC(=O)C)OC)C -0.100 101713178 SUPERNATURAL:(SN0245153);PUBCHEM:(101713178);LOTUS:(Q105179207) 269484034 492.260 587 9.776 731129354716698652 731117816819635766 6521 +1 1 0.358 0.358 -208.054 1.000 1.000 118.984 C14H16N2O5S [M + K]+ C14H16KN2O5S+ YBTMFUNCGRHETM InChI=1S/C14H16N2O5S/c1-2-3-4-5-9(17)21-6-8-7-22-13-10(15)12(18)16(13)11(8)14(19)20/h2-5,10,13H,6-7,15H2,1H3,(H,19,20) (6R,7R)-7-amino-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CC=CC=CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O 0.030 88493109 PUBCHEM:(88493109) 2 363.040 587 9.778 731129383997135017 731117816861578810 6522 +1 1 0.089 0.089 -411.592 1.000 1.000 150.693 C24H33NO8 [M + H]+ C24H34NO8+ VTHVZCYCOPDEQG InChI=1S/C24H33NO8/c1-13(2)33-24(27)20-15(4)25-14(3)19(23(26)32-10-9-28-5)21(20)16-11-17(29-6)22(31-8)18(12-16)30-7/h11-13,21,25H,9-10H2,1-8H3 4-(3,4,5-Trimethoxyphenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid 3-isopropyl 5-(2-methoxyethyl) ester CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)OCCOC 3.694 10742745 PUBCHEM:(10742745) 2 464.228 587 9.779 731129363705092194 731117816903521854 6523 +1 1 0.257 0.262 -306.847 1.000 1.000 164.194 C24H33NO6 [M + H]+ C24H34NO6+ WLDZSRQOVLZRCO InChI=1S/C24H33NO6/c1-8-9-10-16-13-19(26)30-21-15(4)18(12-11-17(16)21)29-22(27)20(14(2)3)25-23(28)31-24(5,6)7/h11-14,20H,8-10H2,1-7H3,(H,25,28) 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate CCCCC1=CC(=O)OC2=C1C=CC(=C2C)OC(=O)C(C(C)C)NC(=O)OC(C)(C)C 5.600 6568231;1749892;3795072 COCONUT:(CNP0182259);SUPERNATURAL:(SN0413250);PUBCHEM:(6568231 1749892 3795072) 3145730 432.239 587 9.781 731129617041055493 731117816945464898 6524 +1 1 0.734 0.734 -47.773 1.000 1.000 64.794 C20H24O5 [M - H2O + H]+ C20H23O4+ GMXMKSFJQLFOSO InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3 Verrucosin CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C 3.700 58507652;15605805;16069561;5320041;135035786;163587766;118422069;40580526;13870570;13870571;13870572;13870573;10736226;156517;158325;11523033 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0034179);BloodExposome:(156517);SUPERNATURAL:(SN0109988);MESH:(156517 10736226);FooDB:(FDB012471);PUBCHEM:(58507652 15605805 16069561 5320041 135035786 163587766 118422069 40580526 13870570 13870571 13870572 13870573 10736226 156517 158325 11523033);GNPS:(CCMSLIB00000847448);COCONUT:(CNP0202297);CHEBI:(174641);DSSTox:(DTXSID001003194 DTXSID50225660 DTXSID701131691);LOTUS:(Q105107061 Q105012218 Q105012228 Q105012226 Q105012216 Q105012229 Q105012227 Q105012217 Q104167302 Q105012221 Q83104727);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GMXMKSFJQLFOSO-UHFFFAOYSA-N) 138301935742 327.160 587 9.782 731129446014114288 731117816983213638 6525 +1 1 0.169 0.169 -317.631 1.000 1.000 94.337 C22H23NO4 [M + H]+ C22H24NO4+ NCBHZQDXITYUSU InChI=1S/C22H23NO4/c1-14-7-15(2)9-17(8-14)10-18-12-21(24)23(22(18)25)6-5-16-3-4-19-20(11-16)27-13-26-19/h3-4,7-9,11,18H,5-6,10,12-13H2,1-2H3 (3S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3,5-dimethylphenyl)methyl]pyrrolidine-2,5-dione CC1=CC(=CC(=C1)CC2CC(=O)N(C2=O)CCC3=CC4=C(C=C3)OCO4)C 3.600 1125970;1125971;2911833 SUPERNATURAL:(SN0241457);PUBCHEM:(1125970 1125971 2911833);PUBMED:(null) 1048642 366.170 587 9.783 731129357359110184 731117817025156682 6526 +1 1 0.037 0.037 -146.425 1.000 0.998 26.853 C24H30O8 [M + Na]+ C24H30NaO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 469.184 587 9.784 731129358063753267 731117817062905422 6527 +1 1 0.535 0.535 -234.555 1.000 1.000 222.497 C23H35NO2 [M + H]+ C23H36NO2+ QTDZRBHQQYRERW InChI=1S/C23H35NO2/c1-5-7-8-9-18-13-21(25)23(22(26)14-18)20-12-16(3)10-11-19(20)17(4)15-24-6-2/h12-14,19-20,24-26H,4-11,15H2,1-3H3 (-)-trans-2-(10-(Ethylamino)-p-mentha-1,8-dien-3-yl)-5-pentylresorcinol CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)CNCC)C)O 5.900 44144789;44281534;24845988 TeroMol:(TKC105872 TKC083809);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(44144789 44281534 24845988);DSSTox:(DTXSID90918807);PUBMED:(null) 137514451010 358.275 587 9.785 731129363277273176 731117817104848466 6528 +1 1 0.155 0.155 -255.483 1.000 1.000 143.321 C16H19NO4 [M + H]+ C16H20NO4+ JFQIRPPMTWPZLI InChI=1S/C16H19NO4/c1-11-8-17(9-12(2)21-11)16(18)6-4-13-3-5-14-15(7-13)20-10-19-14/h3-7,11-12H,8-10H2,1-2H3 (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one CC1CN(CC(O1)C)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.283 7111679;5731099;742798;92915311;92915312;1344569;2904383 SUPERNATURAL:(SN0164172);PUBCHEM:(7111679 5731099 742798 92915311 92915312 1344569 2904383);PUBMED:(null) 1048642 290.139 587 9.785 731129400258451670 731117817142597206 6529 +1 2 0.188 0.162 -167.226 0.027 0.943 67.559 C17H17N7O2 [M + H]+ C17H18N7O2+ FGZCGGKMHBPVTC InChI=1S/C17H17N7O2/c18-17-20-12(10-11-6-2-1-3-7-11)19-13(22-17)14-21-15(26-23-14)16(25)24-8-4-5-9-24/h1-3,6-7H,4-5,8-10H2,(H2,18,19,20,22) [3-(4-Amino-6-benzyl-1,3,5-triazin-2-yl)-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone C1CCN(C1)C(=O)C2=NC(=NO2)C3=NC(=NC(=N3)CC4=CC=CC=C4)N 1.800 158029214 PUBCHEM:(158029214) 2 352.152 587 9.785 731129371464554605 731117817184540250 6530 +1 1 0.049 0.049 -530.874 1.000 0.703 35.855 C32H38N2O10 [M + Na]+ C32H38N2NaO10+ XTFBNCKGTOPPMF InChI=1S/C32H39N2O10/c1-17-10-23(36)21-11-19-12-26(44-41-16-25(38)29(40)28(39)24(37)15-35)32(2,20-6-4-3-5-7-20)43-30(19)27(31(21)42-17)34-13-18-8-9-33-22(18)14-34/h8-11,13-14,20,24-26,28-29,35,37-40H,3-7,12,15-16H2,1-2H3/q+1 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C4CCCCC4)OOCC(C(C(C(CO)O)O)O)O)[N+]5=CC6=NC=CC6=C5 2.950 SUPERNATURAL:(SN0439462) 1048576 633.243 587 9.786 731129360571947085 731117817222288990 6531 +1 1 0.522 0.940 -129.727 1.000 1.000 168.874 C19H25NO3 [M + H]+ C19H26NO3+ MIWPBXQTBYPJEF InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2 Piperolein A C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3 3.800 85413392;89728367;11141599 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0196041);HMDB:(HMDB0030185);CHEBI:(174296);SUPERNATURAL:(SN0226910);FooDB:(FDB002001);PUBCHEM:(85413392 89728367 11141599);DSSTox:(DTXSID201317595);LOTUS:(Q105165263 Q2096457);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 316.191 587 9.787 731129373200996472 731117817264232034 6532 +1 1 0.052 0.052 -901.648 0.996 0.474 21.966 C32H38N2O10 [M + H]+ C32H39N2O10+ XTFBNCKGTOPPMF InChI=1S/C32H39N2O10/c1-17-10-23(36)21-11-19-12-26(44-41-16-25(38)29(40)28(39)24(37)15-35)32(2,20-6-4-3-5-7-20)43-30(19)27(31(21)42-17)34-13-18-8-9-33-22(18)14-34/h8-11,13-14,20,24-26,28-29,35,37-40H,3-7,12,15-16H2,1-2H3/q+1 CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C4CCCCC4)OOCC(C(C(C(CO)O)O)O)O)[N+]5=CC6=NC=CC6=C5 2.950 SUPERNATURAL:(SN0439462) 1048576 611.261 587 9.787 731129311599253304 731117817301980774 6533 +1 1 0.090 0.090 -311.515 0.997 0.989 72.072 C23H31NO6 [M + H]+ C23H32NO6+ BVVZHXFSJBTFEX InChI=1S/C23H31NO6/c1-6-12-28-13-14-30-23(26)20-16(4)24-15(3)19(22(25)29-7-2)21(20)17-10-8-9-11-18(17)27-5/h8-11,21,24H,6-7,12-14H2,1-5H3 Ethyl 2-propoxyethyl 2,6-dimethyl-4-(2-methoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2OC)C(=O)OCC)C)C 4.148 217749 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(217749);DSSTox:(DTXSID20960172) 137506062338 418.223 587 9.787 731129377969920125 731117817381672558 6535 +1 1 0.090 0.168 -145.481 1.000 1.000 215.694 C21H24O6 [M + H]+ C21H25O6+ CPJKKWDCUOOTEW InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3 Phillygenin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC 2.600 21722915;4166098;144093574;163002750;163002751;124302182;125038050;3083590;129215400;130319866;12314158;12314159;12314161;138114568 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0276676);NORMAN:(NS00097465);HMDB:(HMDB0256450);BloodExposome:(3083590);SUPERNATURAL:(SN0052035);MESH:(3083590);PUBCHEM:(21722915 4166098 144093574 163002750 163002751 124302182 125038050 3083590 129215400 130319866 12314158 12314159 12314161 138114568);DSSTox:(DTXSID80197588);LOTUS:(Q103817925 Q104967579 Q104401616 Q27269895 Q104967580);PUBMED:(null);KNAPSACK:(CPJKKWDCUOOTEW-UHFFFAOYSA-N) 137731768414 373.165 587 9.787 731129381031762056 731117817339729514 6534 +1 1 0.047 0.047 -580.603 0.987 0.962 37.826 C38H36F3N3O4 [M + H]+ C38H37F3N3O4+ LDRBLQUKAPWHBI InChI=1S/C38H36F3N3O4/c1-25-32(36(45)47-3)34(31-15-10-21-42-35(31)38(39,40)41)33(26(2)43-25)37(46)48-22-20-27-16-18-30(19-17-27)44(23-28-11-6-4-7-12-28)24-29-13-8-5-9-14-29/h4-19,21,34,43H,20,22-24H2,1-3H3 (3,4'-Bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-2-(trifluoromethyl)-,2-(4-(bis(phenylmethyl)amino)phenyl)ethyl methyl ester CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N(CC3=CC=CC=C3)CC4=CC=CC=C4)C5=C(N=CC=C5)C(F)(F)F)C(=O)OC 7.500 3087769 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3087769);DSSTox:(DTXSID10922002 DTXSID50922001) 137506062338 656.276 587 9.788 731129312492640063 731117817452975734 6537 +1 1 0.063 0.063 -536.126 0.999 0.999 44.131 C38H36F3N3O4 [M + Na]+ C38H36F3N3NaO4+ LDRBLQUKAPWHBI InChI=1S/C38H36F3N3O4/c1-25-32(36(45)47-3)34(31-15-10-21-42-35(31)38(39,40)41)33(26(2)43-25)37(46)48-22-20-27-16-18-30(19-17-27)44(23-28-11-6-4-7-12-28)24-29-13-8-5-9-14-29/h4-19,21,34,43H,20,22-24H2,1-3H3 (3,4'-Bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-2-(trifluoromethyl)-,2-(4-(bis(phenylmethyl)amino)phenyl)ethyl methyl ester CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N(CC3=CC=CC=C3)CC4=CC=CC=C4)C5=C(N=CC=C5)C(F)(F)F)C(=O)OC 7.500 3087769 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3087769);DSSTox:(DTXSID10922002 DTXSID50922001) 137506062338 678.258 587 9.788 731129398278740171 731117817528473210 6538 +1 1 0.081 0.081 -188.538 1.000 0.999 21.152 C21H24O6 [M + Na]+ C21H24NaO6+ XOVKGFGTIXBCHW InChI=1S/C21H24O6/c1-6-7-13-8-17(25-5)21-18(9-13)27-20(12(2)26-21)14-10-15(23-3)19(22)16(11-14)24-4/h6,8-12,20,22H,1,7H2,2-5H3 (+)-4-O-Demethyleusiderin C CC1C(OC2=C(O1)C(=CC(=C2)CC=C)OC)C3=CC(=C(C(=C3)OC)O)OC 4.200 14558379;101833725;71816494;11257273 COCONUT:(CNP0116579);SUPERNATURAL:(SN0436024);PUBCHEM:(14558379 101833725 71816494 11257273);LOTUS:(Q105337953) 271581186 395.147 587 9.790 731129322370226026 731117817566221950 6540 +1 1 0.080 0.080 -221.915 1.000 1.000 72.760 C16H23NO3 [M + H]+ C16H24NO3+ UFNAECVCKNHAKN InChI=1S/C16H23NO3/c1-5-10-19-14-8-6-7-9-15(14)20-12-13(18)11-17-16(2,3)4/h1,6-9,13,17-18H,10-12H2,2-4H3 Pargolol CC(C)(C)NCC(COC1=CC=CC=C1OCC#C)O 2.466 86308538;86308539;76964658;76964659;68673 MESH:(68673);PUBCHEM:(86308538 86308539 76964658 76964659 68673);DSSTox:(DTXSID80866126);PUBMED:(null) 137438953542 278.175 587 9.790 731129323469133685 731117817603970690 6541 +1 1 0.635 0.635 -75.930 1.000 0.995 188.311 C16H19NO3 [M + H]+ C16H20NO3+ WHAAPCGHVWVUEX InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) Piperlonguminine CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.122 5320621;24180653;88780278;276752;24763329;24763330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030187);BloodExposome:(5320621);SUPERNATURAL:(SN0410048);MESH:(5320621);FooDB:(FDB002005);PUBCHEM:(5320621 24180653 88780278 276752 24763329 24763330);GNPS:(CCMSLIB00000080181);COCONUT:(CNP0230795);CHEBI:(173942);DSSTox:(DTXSID401021742);LOTUS:(Q15425267 Q105305172 Q104200215 Q105305175);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHAAPCGHVWVUEX-UHFFFAOYSA-N) 138301935742 274.144 587 9.791 731129326442895243 731117817641719430 6542 +1 1 0.136 0.136 -227.606 1.000 0.980 72.838 C14H15NO3 [M + H]+ C14H16NO3+ ASNIYCYEXPHRFD InChI=1S/C14H15NO3/c1-10(16)12-7-8-13(17)15(12)14(18)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3 N-Phenylacetyl Pyroglutamic Acid CC(=O)C1CCC(=O)N1C(=O)CC2=CC=CC=C2 1.000 124202114;162822242 COCONUT:(CNP0084108);HMDB:(HMDB0059782);CHEBI:(89848);SUPERNATURAL:(SN0014224);PUBCHEM:(124202114 162822242) 3145770 246.113 587 9.791 731129328246445974 731117817683662474 6543 +1 1 0.341 0.341 -340.254 1.000 0.687 38.253 C25H35NO8 [M + H]+ C25H36NO8+ HIRXKHIOKGQMGG InChI=1S/C25H35NO8/c1-27-20-7-16(8-21(28-2)24(20)31-5)14-33-18-11-19(13-26-12-18)34-15-17-9-22(29-3)25(32-6)23(10-17)30-4/h7-10,18-19,26H,11-15H2,1-6H3 3,5-Bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine COC1=CC(=CC(=C1OC)OC)COC2CC(CNC2)OCC3=CC(=C(C(=C3)OC)OC)OC 2.600 53879379 PUBCHEM:(53879379) 2 478.244 588 9.792 731129456789281338 731117817759159954 6545 +1 1 0.024 0.024 -313.122 1.000 0.467 45.600 C30H32N2O8 [M + H]+ C30H33N2O8+ BFROQEJTKHZYAG InChI=1S/C30H32N2O8/c1-4-40-13-14-6-5-7-15(10-14)17-8-9-20(33)22-18(17)11-16-12-19-24(32(2)3)26(35)23(29(31)38)28(37)30(19,39)27(36)21(16)25(22)34/h5-10,16,19,21,23-24,33,39H,4,11-13H2,1-3H3,(H2,31,38) (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethoxymethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide CCOCC1=CC(=CC=C1)C2=C3CC4CC5C(C(=O)C(C(=O)C5(C(=O)C4C(=O)C3=C(C=C2)O)O)C(=O)N)N(C)C 2.900 91594750 PUBCHEM:(91594750) 2 549.224 588 9.792 731129442767722955 731117817796908694 6546 +1 2 0.023 0.023 -355.832 0.050 0.056 31.331 C26H33N5O7 [M + Na]+ C26H33N5NaO7+ LJRRZGJQRVCKSP InChI=1S/C26H33N5O7/c1-13-11-22(33)38-21-12-18(8-9-19(13)21)30-24(35)15(3)28-25(36)20-7-6-10-31(20)26(37)16(4)29-23(34)14(2)27-17(5)32/h8-9,11-12,14-16,20H,6-7,10H2,1-5H3,(H,27,32)(H,28,36)(H,29,34)(H,30,35) Ac-DL-Ala-DL-Ala-DL-Pro-DL-Ala-AMC CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(C)NC(=O)C 0.300 5478882;129411182;129411183;129411184;129411185;78392302 PUBCHEMANNOTATIONBIO:(null);MESH:(5478882);PUBCHEM:(5478882 129411182 129411183 129411184 129411185 78392302);PUBMED:(null) 16777286 550.230 588 9.793 731129360005716036 731117817834657434 6547 +1 1 0.108 0.108 -537.870 0.946 0.842 92.687 C42H47NO10 [M + H]+ C42H48NO10+ SYXBNZAZZBNSGP InChI=1S/C42H47NO10/c1-3-50-41(48)40-30(19-45)35-25-10-11-33(47)28(15-25)27-14-24-12-13-43-32(24)16-23(27)9-8-22(18-44)21-51-38-29-17-34(42(2,49)26-6-4-5-7-26)52-37(29)31(20-46)39(53-40)36(35)38/h12,14,16,19,22,26,28,34,44,46,49H,3-11,13,15,17-18,20-21H2,1-2H3 CCOC(=O)C1=C(C2=C3CCC(=O)C(C3)C4=CC5=CCN=C5C=C4CCC(COC6=C2C(=C(C7=C6CC(O7)C(C)(C8CCCC8)O)CO)O1)CO)C=O 2.100 163166601;163166602 COCONUT:(CNP0468178);SUPERNATURAL:(SN0359040);PUBCHEM:(163166601 163166602) 3145730 726.327 588 9.794 731129442071468458 731117817876600478 6548 +1 1 0.096 0.096 -407.140 0.997 0.936 21.115 C25H26N4O4 [M + K]+ C25H26KN4O4+ CDBRAQGRBQMVMA InChI=1S/C25H26N4O4/c1-15(22(30)26-14-16-8-4-7-11-20(16)33-3)29-23(31)25(2)21-18(12-13-28(25)24(29)32)17-9-5-6-10-19(17)27-21/h4-11,15,27H,12-14H2,1-3H3,(H,26,30) N-[(2-methoxyphenyl)methyl]-2-{2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(9),10,12,14-tetraen-4-yl}propanamide CC(C(=O)NCC1=CC=CC=C1OC)N2C(=O)C3(C4=C(CCN3C2=O)C5=CC=CC=C5N4)C 2.600 16400602;3772698 COCONUT:(CNP0381377);SUPERNATURAL:(SN0042446);PUBCHEM:(16400602 3772698);GNPS:(CCMSLIB00000080068);PUBMED:(null) 3149890 485.158 588 9.794 731129444990704101 731117817914349218 6549 +1 1 0.057 0.057 -447.193 1.000 0.988 64.771 C30H34N2O8 [M + H]+ C30H35N2O8+ PBNLNUDRWRYLFB InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3 1-[2,4-bis(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2 3.000 163023285 COCONUT:(CNP0300277);SUPERNATURAL:(SN0280923);PUBCHEM:(163023285) 3145730 551.240 588 9.795 731129383753865374 731117817956292262 6550 +1 2 0.035 0.035 -478.076 0.014 0.021 92.981 C19H30N8O6 [M + H]+ C19H31N8O6+ ZULHGAVWADVMOS InChI=1S/C19H30N8O6/c1-9(2)6-11(16(20)29)23-19(32)12-7-10(4-5-26(12)13(28)8-33-3)27-15(18(22)31)14(17(21)30)24-25-27/h9-12H,4-8H2,1-3H3,(H2,20,29)(H2,21,30)(H2,22,31)(H,23,32) 1-{2-[(1-carbamoyl-3-methylbutyl)carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl}-1H-1,2,3-triazole-4,5-dicarboxamide CC(C)CC(C(=O)N)NC(=O)C1CC(CCN1C(=O)COC)N2C(=C(N=N2)C(=O)N)C(=O)N -2.000 163094341;4646188;7114640 COCONUT:(CNP0415529);SUPERNATURAL:(SN0480566);PUBCHEM:(163094341 4646188 7114640) 3145730 467.237 588 9.796 731129400552052962 731117817994041002 6551 +1 1 0.051 0.051 -286.528 0.998 0.999 83.632 C11H19N3O4 [M + Na]+ C11H19N3NaO4+ LVXCSTRNZZHOOV InChI=1S/C11H19N3O4/c1-11(2,3)18-10(15)14-6-7(13-9(14)12)8(16-4)17-5/h6,8H,1-5H3,(H2,12,13) Tert-butyl 2-amino-4-(dimethoxymethyl)-1H-imidazole-1-carboxylate CC(C)(C)OC(=O)N1C=C(N=C1N)C(OC)OC 1.200 12003568 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(12003568) 67108866 280.127 588 9.796 731129393681782976 731117818073732786 6553 +1 2 0.014 0.014 -375.508 0.209 0.133 82.242 C19H27N7O6 [M - H2O + H]+ C19H26N7O5+ YYYBYOPKWQNCHZ InChI=1S/C19H27N7O6/c1-10-20-18-21-15-12(16(30)26(18)22-10)24(8-7-23-5-3-2-4-6-23)19(31)25(15)17-14(29)13(28)11(9-27)32-17/h11,13-14,17,27-29H,2-9H2,1H3,(H,20,21,22) 3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1-(2-piperidin-1-ylethyl)-7H-[1,2,4]triazolo[1,5-a]purine-2,9-dione CC1=NC2=NC3=C(C(=O)N2N1)N(C(=O)N3C4C(C(C(O4)CO)O)O)CCN5CCCCC5 -2.100 10478880;44345552 PUBCHEM:(10478880 44345552);PUBMED:(null) 66 432.200 588 9.796 731129427076831524 731117818111481526 6554 +1 1 0.091 0.091 -418.098 0.962 0.161 12.379 C19H25NO4 [M + Na]+ C19H25NNaO4+ CXBMCYHAMVGWJQ InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 (1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C 3.314 6928268;6928269;23576622;23620842;16722123;24365;39987;83975;71300912 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258915);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(83975 24365);SUPERNATURAL:(SN0057945);HSDB:(7696-12-0);MESH:(83975);PUBCHEM:(6928268 6928269 23576622 23620842 16722123 24365 39987 83975 71300912);COCONUT:(CNP0398721);NORMAN:(NS00007969 NS00066963 NS00081549 NS00099485);CHEBI:(39399 39397);KEGG:(C18373);DSSTox:(DTXSID1058505 DTXSID401339482 DTXSID4058289 DTXSID6032649 DTXSID6058506 DTXSID90151439);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563997038 354.168 588 9.797 731129402410129645 731117818153424570 6555 +1 1 0.178 0.178 -392.557 1.000 1.000 111.238 C19H25NO4 [M + H]+ C19H26NO4+ WZUKZWWUKUZCLB InChI=1S/C19H25NO4/c21-19-15(10-14-4-5-17-18(11-14)24-13-23-17)2-1-3-16(19)12-20-6-8-22-9-7-20/h4-5,10-11,16,19,21H,1-3,6-9,12-13H2 2-(1,3-Benzodioxol-5-ylmethylene)-6-(4-morpholinylmethyl)cyclohexanol C1CC(C(C(=CC2=CC3=C(C=C2)OCO3)C1)O)CN4CCOCC4 2.000 6447002;20384260;3053411 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6447002 20384260 3053411) 67108866 332.186 588 9.797 731129429622774064 731117818317002442 6559 +1 1 0.040 0.040 -489.969 1.000 0.994 30.951 C29H35N3O8 [M + H]+ C29H36N3O8+ HBXMSJLNXYLVTA InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3 CC1=C(C(C(=C(N1)C)C(=O)OCCCCNCC(COC2=CC=CC=C2)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC 4.455 9850612;9915614;10053364;10099148;10257068 PUBCHEMANNOTATIONBIO:(null);MESH:(9915614);PUBCHEM:(9850612 9915614 10053364 10099148 10257068);DSSTox:(DTXSID00934694);PUBMED:(null) 137455730758 554.248 588 9.798 731129433158572380 731117818354751182 6560 +1 1 0.047 0.047 -455.236 1.000 0.697 34.016 C30H34N2O8 [M + Na]+ C30H34N2NaO8+ PBNLNUDRWRYLFB InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3 1-[2,4-bis(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2 3.000 163023285 COCONUT:(CNP0300277);SUPERNATURAL:(SN0280923);PUBCHEM:(163023285) 3145730 573.221 588 9.798 731129433938712935 731117818392499922 6561 +1 1 -Infinity -Infinity -281.484 1.000 0.802 112.209 C9H15N2O5 [M + H]+ C9H16N2O5+ AMVCLBCDMZMFAH InChI=1S/C9H15N2O5/c1-6(16-2)5-10-9(15)11-7(12)3-4-8(13)14/h6H,1,3-5H2,2H3,(H,13,14)(H2,10,11,12,15) COC([CH2])CNC(=O)NC(=O)CCC(=O)O -0.600 101606305 PUBCHEM:(101606305) 2 232.105 588 9.798 731129434710464880 731117818472191706 6563 +1 1 0.193 0.193 -130.585 1.000 1.000 100.202 C14H16O3 [M + H]+ C14H17O3+ SXVWISLKTAUXGO InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3 Citreoviripyrone B CC=CC=CC=CC1=C(C(=CC(=O)O1)OC)C 2.700 163054157;102193198 COCONUT:(CNP0339341);MiMeDB:(MMDBc0006577);SUPERNATURAL:(SN0358252);PUBCHEM:(163054157 102193198);LOTUS:(Q77375093 Q105263363) 1345323010 233.117 588 9.798 731129446899112454 731117818547689182 6564 +1 1 -Infinity -Infinity -579.486 1.000 0.995 139.456 C20H21O6 [M + H]+ C20H22O6+ NDRLMNYWFMSQPJ InChI=1S/C20H21O6/c1-21-14-6-4-13(5-7-14)18-12-20(24-8-9-25-20)19-16(23-3)10-15(22-2)11-17(19)26-18/h4-7,10,18H,8-9,12H2,1-3H3 COC1=CC=C(C=C1)C2CC3(C4=C(C=C([C]=C4O2)OC)OC)OCCO3 2.700 101672181 PUBCHEM:(101672181) 2 358.141 588 9.798 731129450644625937 731117818769987314 6570 +1 1 0.439 0.500 -102.972 1.000 0.333 214.226 C15H16O4 [M + H]+ C15H17O4+ ACDXWKPFNJLKPD InChI=1S/C15H16O4/c1-10(2)8-9-18-15-12(17-3)6-4-11-5-7-13(16)19-14(11)15/h4-8H,9H2,1-3H3 7-methoxy-8-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one CC(=CCOC1=C(C=CC2=C1OC(=O)C=C2)OC)C 3.400 8016504 COCONUT:(CNP0181144);SUPERNATURAL:(SN0001646);PUBCHEM:(8016504);DSSTox:(DTXSID10428998);LOTUS:(Q72490405) 137710534658 261.112 588 9.798 731129455677790759 731117818639963878 6567 +1 1 0.966 0.966 -4.660 1.000 1.000 193.754 C24H30O8 [M + H]+ C24H31O8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 447.202 588 9.798 731129456839612997 731117818728044270 6569 +1 1 0.116 0.116 -188.230 1.000 0.500 152.415 C15H18O5 [M + H]+ C15H19O5+ KUBLMWHFTKNBHL InChI=1S/C15H18O5/c1-4-19-14(16)13(15(17)20-5-2)10-11-6-8-12(18-3)9-7-11/h6-10H,4-5H2,1-3H3 Diethyl 4-methoxybenzalmalonate CCOC(=O)C(=CC1=CC=C(C=C1)OC)C(=O)OCC 2.829 81238 NORMAN:(NS00036158);SUPERNATURAL:(SN0195414);PUBCHEM:(81238);DSSTox:(DTXSID4064472) 137440264194 279.123 588 9.798 731129462019578460 731117818681906922 6568 +1 1 0.060 0.068 -471.010 0.996 0.808 64.433 C26H35NO8 [M + H]+ C26H36NO8+ YELKLSIRFNKMFQ InChI=1S/C26H35NO8/c1-14-21(28)22(29)23(30)26(34-14)35-16-8-6-15(7-9-16)12-19-18-13-20(31-3)25(33-5)24(32-4)17(18)10-11-27(19)2/h6-9,13-14,19,21-23,26,28-30H,10-12H2,1-5H3 2-methyl-6-{4-[(5,6,7-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}oxane-3,4,5-triol CC1C(C(C(C(O1)OC2=CC=C(C=C2)CC3C4=CC(=C(C(=C4CCN3C)OC)OC)OC)O)O)O 2.000 162894554;10458254;131877051;421848 COCONUT:(CNP0161846);SUPERNATURAL:(SN0448183);PUBCHEM:(162894554 10458254 131877051 421848);DSSTox:(DTXSID00329622);LOTUS:(Q105347295) 137710534658 490.244 588 9.798 731129500875611009 731117818589632226 6566 +1 1 0.002 0.002 -371.643 1.000 0.998 97.403 C19H27N7O6 [M + H]+ C19H28N7O6+ XWYLCIGQSQLLRR InChI=1S/C19H27N7O6/c1-3-6-25(19(30)31-2)7-10-23-15(20)11-16(24-10)26(8-21-11)18-13(28)12(27)14(32-18)17(29)22-9-4-5-9/h8-9,12-14,18,27-28H,3-7H2,1-2H3,(H,22,29)(H2,20,23,24) methyl N-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-propylcarbamate CCCN(CC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)C(=O)NC4CC4)O)O)N)C(=O)OC -0.700 68250290 PUBCHEM:(68250290) 2 450.210 588 9.798 731129489949449003 731117818853873402 6572 +1 3 0.049 0.049 -438.605 0.071 0.098 37.453 C35H41N3O6S [M + Na]+ C35H41N3NaO6S+ VRSIJULZXKFWQF InChI=1S/C35H41N3O6S/c1-36-35(39)32-5-3-4-6-34(32)45-30-12-13-31-28(25-30)26-38-33(31)14-9-27-7-10-29(11-8-27)37-15-16-41-19-20-43-23-24-44-22-21-42-18-17-40-2/h3-8,10-13,25,37H,15-24,26H2,1-2H3,(H,36,39) 2-[[1-[2-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]-N-methylbenzamide CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NC3)C#CC4=CC=C(C=C4)NCCOCCOCCOCCOCCOC 4.200 161380982 PUBCHEM:(161380982) 2 654.261 588 9.799 731129417547372791 731117818900010750 6573 +1 1 0.095 0.095 -99.149 1.000 1.000 106.775 C12H11O3 [M + H]+ C12H12O3+ ZTWSOZBGGRUULU InChI=1S/C12H11O3/c1-9(8-11(13)15-2)12(14)10-6-4-3-5-7-10/h3-7H,1-2H3 CC(=C=C([O])OC)C(=O)C1=CC=CC=C1 1.600 101135707 PUBCHEM:(101135707) 2 204.078 588 9.800 731130500999020620 731117818946148098 6574 +1 1 0.964 0.964 -5.222 1.000 1.000 209.471 C24H30O8 [M - H2O + H]+ C24H29O7+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 429.191 588 9.800 731129429828294982 731117818992285446 6575 +1 1 0.079 0.079 -480.639 0.997 0.995 101.958 C27H25ClN2O7 [M + Na]+ C27H25ClN2NaO7+ WWINEUBQOXEJFJ InChI=1S/C27H25ClN2O7/c1-13(25(32)30-22(26(33)34)8-14-12-29-21-7-6-15(31)9-18(14)21)36-24-11-23-19(10-20(24)28)16-4-2-3-5-17(16)27(35)37-23/h6-7,9-13,22,29,31H,2-5,8H2,1H3,(H,30,32)(H,33,34) 2-[2-({2-chloro-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid CC(C(=O)NC(CC1=CNC2=C1C=C(C=C2)O)C(=O)O)OC3=C(C=C4C5=C(CCCC5)C(=O)OC4=C3)Cl 4.500 4836603;1791829;1791830;1791833;1791834;1791836;1791837;1791839;1791840 COCONUT:(CNP0387201);SUPERNATURAL:(SN0421750);PUBCHEM:(4836603 1791829 1791830 1791833 1791834 1791836 1791837 1791839 1791840) 3145730 547.127 588 9.800 731129521490615304 731117819034228490 6576 +1 2 0.020 0.020 -314.774 0.122 0.358 7.337 C18H25N9O5 [M + K]+ C18H25KN9O5+ YHTQXGJBVFZAQM InChI=1S/C18H25N9O5/c1-31-8-26-5-9(14(19)25-18(26)30)4-21-3-2-10-12(28)13(29)17(32-10)27-7-24-11-15(20)22-6-23-16(11)27/h5-7,10,12-13,17,21,28-29H,2-4,8H2,1H3,(H2,19,25,30)(H2,20,22,23) 4-Amino-5-[[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]methyl]-1-(methoxymethyl)pyrimidin-2-one COCN1C=C(C(=NC1=O)N)CNCCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O -2.056 145414583;129900330;129900331;132229058;132229193 PUBCHEMANNOTATIONBIO;PUBCHEM:(145414583 129900330 129900331 132229058 132229193) 16777218 486.161 588 9.800 731129531498224683 731117819071977230 6577 +1 2 0.058 0.058 -500.296 0.011 0.016 109.155 C27H22N6O5 [M + K]+ C27H22KN6O5+ DGIIZDHLXPMARL InChI=1S/C27H22N6O5/c28-26-31-24-22(25(37)32-26)30-27(33(24)20-10-18(35)19(11-34)38-20)29-17-9-8-13-12-4-1-2-5-14(12)23(36)16-7-3-6-15(17)21(13)16/h1-9,18-20,34-35H,10-11H2,(H,29,30)(H3,28,31,32,37) n-(2'-Deoxyguanosin-8-yl)-3-aminobenzanthrone C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)N=C2NC4=C5C=CC=C6C5=C(C=C4)C7=CC=CC=C7C6=O)CO)O 2.500 135440443 PUBCHEMANNOTATIONBIO;MESH:(135440443);PUBCHEM:(135440443);PUBMED 16777286 549.128 588 9.800 731129764290487310 731117819113920274 6578 +1 1 0.083 0.083 -144.392 1.000 0.330 90.016 C14H14O3 [M + H]+ C14H15O3+ CWBNOQSQEHMTNZ InChI=1S/C14H14O3/c1-4-7-16-12-6-5-11-9(2)8-13(15)17-14(11)10(12)3/h4-6,8H,1,7H2,2-3H3 4,8-dimethyl-7-(prop-2-en-1-yloxy)-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2C)OCC=C 2.800 96225 COCONUT:(CNP0360394);SUPERNATURAL:(SN0057147);PUBCHEM:(96225);DSSTox:(DTXSID00884024) 137442099202 231.102 588 9.801 731129439462611323 731117819160057622 6579 +1 1 0.310 0.310 -159.416 1.000 0.333 172.828 C24H26O6 [M + H]+ C24H27O6+ CDEURCNNKHGUSQ InChI=1S/C24H26O6/c1-24(2)10-8-15-18(30-24)7-6-16(23(15)28-5)22(25)14-9-11-29-19-13-21(27-4)20(26-3)12-17(14)19/h6-8,10,12-14H,9,11H2,1-5H3 7A-O-Methyldeguelol CC1(C=CC2=C(O1)C=CC(=C2OC)C(=O)C3CCOC4=CC(=C(C=C34)OC)OC)C 4.200 21580517;11418415 COCONUT:(CNP0188751);SUPERNATURAL:(SN0042534);PUBCHEM:(21580517 11418415);LOTUS:(Q104954320 Q104954322) 271581186 411.181 588 9.801 731129770183484484 731117819202000666 6580 +1 1 0.380 0.483 -127.630 1.000 1.000 151.603 C13H14O3 [M + H]+ C13H15O3+ WYZRFRHDHZZWIH InChI=1S/C13H14O3/c1-14-11-8-12(15-2)13(16-3)10-7-5-4-6-9(10)11/h4-8H,1-3H3 1,2,4-trimethoxynaphthalene COC1=CC(=C(C2=CC=CC=C21)OC)OC 3.100 6431119 COCONUT:(CNP0330800);SUPERNATURAL:(SN0423819);PUBCHEM:(6431119);DSSTox:(DTXSID50424030);LOTUS:(Q82236436);KNAPSACK:(WYZRFRHDHZZWIH-UHFFFAOYSA-N) 137710534674 219.102 588 9.802 731129441324882324 731117819243943710 6581 +1 1 0.461 0.461 -91.703 1.000 0.995 39.535 C16H15NO2 [M + H]+ C16H16NO2+ KLWMCJJRUWWDSW InChI=1S/C16H15NO2/c1-11(16(17)19)13-8-5-9-14(10-13)15(18)12-6-3-2-4-7-12/h2-11H,1H3,(H2,17,19) 2-(3-benzoylphenyl)-3,3,3-trideuterio(313C)propanamide CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)N 2.794 9856382;3042314;71749695;152753377;59865151 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9856382 3042314 71749695 152753377 59865151);DSSTox:(DTXSID50974924) 137506062338 254.118 588 9.802 731129770556777562 731117819285886754 6582 +1 1 0.109 0.109 -279.298 0.884 0.575 8.838 C14H22N6O5 [M + H]+ C14H23N6O5+ WPVFJKSGQUFQAP InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22) 2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl 2-amino-3-methylbutanoate CC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)N -1.500 136636271;163335272;135398519;135413535;135465579;135483663;137239456;135543634;135544016;135564719;136216617;136352713;136401398;135872731;135872734;135872735;135872736;135920972;25231203;25241456;143112885 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015548 HMDB0259748);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(135413534 135564719 135413535);SUPERNATURAL:(SN0416770);HSDB:(175865-60-8);MESH:(135413535);PUBCHEM:(136636271 163335272 135398519 135413535 135465579 135483663 137239456 135543634 135544016 135564719 136216617 136352713 136401398 135872731 135872734 135872735 135872736 135920972 25231203 25241456 143112885);COCONUT:(CNP0074535);NORMAN:(NS00000462 NS00098808);CHEBI:(63635);DSSTox:(DTXSID00170035 DTXSID40170034 DTXSID60170036 DTXSID8048288 DTXSID9046784);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996782 355.171 588 9.802 731129772477768833 731117819323635494 6583 +1 2 0.011 0.011 -311.699 0.207 0.212 42.906 C18H17F6NO7 [M + H]+ C18H18F6NO7+ UONDXRDKVWAHLW InChI=1S/C18H17F6NO7/c1-8(26)31-14(15(19)20)16(21)32-12-5-3-9(25-17(29)18(22,23)24)7-10(12)11(27)4-6-13(28)30-2/h3,5,7,14-16H,4,6H2,1-2H3,(H,25,29) Methyl 4-[2-(2-acetyloxy-1,3,3-trifluoropropoxy)-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4-oxobutanoate CC(=O)OC(C(OC1=C(C=C(C=C1)NC(=O)C(F)(F)F)C(=O)CCC(=O)OC)F)C(F)F 2.900 21405207 PUBCHEM:(21405207) 2 474.098 588 9.802 731129503018900388 731117819361384234 6584 +1 1 0.801 0.801 -121.050 1.000 1.000 60.385 C15H15NO3 [M + H]+ C15H16NO3+ IKQQXQLLOSZQOS InChI=1S/C15H15NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h2,4-8,10H,1,3,9,11H2 3-(2H-1,3-benzodioxol-5-yl)-1-(1,2,3,4-tetrahydropyridin-1-yl)prop-2-en-1-one C1CC=CN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.837 163031409 COCONUT:(CNP0310097);SUPERNATURAL:(SN0148160);PUBCHEM:(163031409);LOTUS:(Q105114882) 271581186 258.113 588 9.803 731129442436372917 731117819399132974 6585 +1 1 0.133 0.200 -199.276 1.000 1.000 73.696 C23H24O6 [M + H]+ C23H25O6+ PSHVMULPAKPGLZ InChI=1S/C23H24O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-6,9-10,19-20H,7-8,11H2,1-4H3 17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-3,9,11,15(20),16,18-hexaen-13-one CC1(CCC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)C 4.063 6710701;25017305 COCONUT:(CNP0051529);PUBCHEM:(6710701 25017305);PUBMED:(null) 2097218 397.165 588 9.803 731129462128630378 731117819436881714 6586 +1 1 0.091 0.091 -472.244 0.704 0.686 48.789 C26H33N5O3 [M + H]+ C26H34N5O3+ PFZTXTPVKAGHPW InChI=1S/C26H33N5O3/c1-18-17-31(12-11-30(18)2)22-9-6-20(7-10-22)26(32)27-25-15-21(28-29-25)8-5-19-13-23(33-3)16-24(14-19)34-4/h6-7,9-10,13-16,18H,5,8,11-12,17H2,1-4H3,(H2,27,28,29,32) (R)-N-(3-(3,5-dimethoxyphenethyl)-1H-pyrazol-5-yl)-4-(3,4-dimethylpiperazin-1-yl)benzamide CC1CN(CCN1C)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)CCC4=CC(=CC(=C4)OC)OC 3.900 66589815;44546567;44554053 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(66589815 44546567 44554053) 67108866 464.266 588 9.803 731129535705111606 731117819474630454 6587 +1 4 0.577 0.577 -239.034 0.041 0.044 70.920 C34H45NO12 [M + K]+ C34H45KNO12+ JSXUPPPZNVPLFP InChI=1S/C34H45NO12/c1-16(36)45-20-12-21(42-4)33-19-13-32(40)28(46-30(39)18-10-8-7-9-11-18)22(19)34(47-17(2)37,27(38)29(32)44-6)23-24(43-5)25(33)31(20,15-41-3)14-35-26(23)33/h7-11,19-29,35,38,40H,12-15H2,1-6H3 n-deethyl-3-acetylaconitine CC(=O)OC1CC(C23C4CC5(C(C4C(C6C2NCC1(C3C6OC)COC)(C(C5OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)OC 0.000 163140891;132508514 COCONUT:(CNP0452144);SUPERNATURAL:(SN0174361);PUBCHEM:(163140891 132508514) 3145730 698.259 588 9.803 731129613496868573 731117819512379194 6588 +1 1 0.086 0.086 -292.870 0.993 0.056 157.293 C16H23N3O4 [M + Na]+ C16H23N3NaO4+ HJWAAQIHLHLFJL InChI=1S/C16H23N3O4/c1-21-13-6-11(7-14(22-2)15(13)23-3)9-18-4-5-19-12(10-18)8-17-16(19)20/h6-7,12H,4-5,8-10H2,1-3H3,(H,17,20) 7-[(3,4,5-trimethoxyphenyl)methyl]-octahydroimidazo[1,5-a]pyrazin-3-one COC1=CC(=CC(=C1OC)OC)CN2CCN3C(C2)CNC3=O 0.600 75368554;162797787 COCONUT:(CNP0013866);SUPERNATURAL:(SN0127651);PUBCHEM:(75368554 162797787) 3145730 344.158 588 9.803 731129621747064632 731117819554322238 6589 +1 2 0.024 0.024 -269.012 0.188 0.289 19.531 C13H18NO5P [M + Na]+ C13H18NNaO5P+ UFEQACLGNGNSFP InChI=1S/C13H18NO5P/c1-16-12-8-6-11(7-9-12)13(5-4-10-14)19-20(15,17-2)18-3/h6-9,13H,4-5H2,1-3H3 Dimethyl-3-cyano-1-(4-methoxyphenyl)propylphosphate (3f) COC1=CC=C(C=C1)C(CCC#N)OP(=O)(OC)OC 1.100 126963292 PUBCHEMANNOTATIONBIO;PUBCHEM:(126963292) 16777218 322.082 588 9.804 731129776583992472 731117819587876674 6590 +1 1 0.076 0.076 -174.598 1.000 1.000 98.200 C19H18O4 [M + H]+ C19H19O4+ GCOPERJEGNDWNY InChI=1S/C19H18O4/c1-21-16-8-10-17(11-9-16)23-13-5-3-4-6-15-7-12-19(22-2)18(20)14-15/h3,5,7-12,14,20H,13H2,1-2H3 2-methoxy-5-[5-(4-methoxyphenoxy)pent-3-en-1-yn-1-yl]phenol COC1=CC=C(C=C1)OCC=CC#CC2=CC(=C(C=C2)OC)O 4.000 11243832;71374502 COCONUT:(CNP0215095);SUPERNATURAL:(SN0102014);PUBCHEM:(11243832 71374502);DSSTox:(DTXSID70797278);LOTUS:(Q105006372 Q82768416) 137710534658 311.128 588 9.805 731129628277596047 731117819625625414 6591 +1 2 0.002 0.002 -671.997 0.027 0.026 62.533 C28H45N7O14 [M + H]+ C28H46N7O14+ IXVCCKPLQWAWRG InChI=1S/C28H45N7O14/c1-11(24(40)35-16(27(44)45)7-8-18(37)34-15(23(31)39)6-4-5-14(30)26(42)43)32-25(41)12(2)47-22-20(33-13(3)36)28-46-10-17(48-28)21(22)49-19(38)9-29/h11-12,14-17,20-22,28H,4-10,29-30H2,1-3H3,(H2,31,39)(H,32,41)(H,33,36)(H,34,37)(H,35,40)(H,42,43)(H,44,45) (2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-(2-aminoacetyl)oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2,7-diamino-7-oxoheptanoic acid CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)N)C(=O)O)NC(=O)C(C)OC1C(C2OCC(C1OC(=O)CN)O2)NC(=O)C -9.000 102006345 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(102006345) 16777218 704.307 588 9.805 731129781491328260 731117819663374154 6592 +1 3 0.387 0.387 -180.293 0.030 0.028 37.917 C24H30O13 [M + K]+ C24H30KO13+ REMPHHOBNSUTMY InChI=1S/C24H30O13/c1-30-13-6-11(7-14(31-2)18(13)25)23(29)35-10-17-19(26)20(27)21(28)24(37-17)36-12-8-15(32-3)22(34-5)16(9-12)33-4/h6-9,17,19-21,24-28H,10H2,1-5H3 [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate COC1=CC(=CC(=C1O)OC)C(=O)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)OC)OC)O)O)O 0.900 101664403;162902113 COCONUT:(CNP0170283);SUPERNATURAL:(SN0323170);PUBCHEM:(101664403 162902113);LOTUS:(Q105234954) 271581186 565.133 588 9.805 731129789821216193 731117819705317198 6593 +1 1 -Infinity -Infinity -225.223 1.000 1.000 196.193 C17H15O5 [M + H]+ C17H16O5+ LVLOMRLZEVJHTA InChI=1S/C17H15O5/c1-19-11-6-4-10(5-7-11)16-13-8-12(20-2)9-14(21-3)15(13)17(18)22-16/h4-9H,1-3H3 (1-(4-Methoxyphenyl)-3-oxo-4,6-dimethoxy-1,3-dihydroisobenzofuran-1-yl)radical CO[C]1C=CC(=C2C3=C(C(=CC(=C3)OC)OC)C(=O)O2)C=C1 2.400 122390159 PUBCHEM:(122390159) 2 300.100 588 9.807 731129493057428289 731117819780814678 6595 +1 1 0.151 0.151 -146.267 1.000 1.000 247.548 C19H16O4 [M + H]+ C19H17O4+ RLRPREWKWJPMKC InChI=1S/C19H16O4/c1-2-11-21-16-7-5-15(6-8-16)17(20)9-3-14-4-10-18-19(12-14)23-13-22-18/h2-10,12H,1,11,13H2 3-(1,3-Benzodioxol-5-yl)-1-(4-(2-propenyloxy)phenyl)-2-propen-1-one C=CCOC1=CC=C(C=C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 4.137 6446410 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6446410) 67108866 309.113 588 9.807 731129541870738530 731117819822757722 6596 +1 1 0.298 0.298 -164.581 0.986 0.928 38.400 C24H26O15 [M + H]+ C24H27O15+ LDUWHOYCBUTSID InChI=1S/C24H26O15/c25-5-12-16(29)20(33)23(37-12)35-6-13-17(30)19(32)21(34)24(38-13)39-22-9(27)4-11-14(18(22)31)15(28)8-3-7(26)1-2-10(8)36-11/h1-4,12-13,16-17,19-21,23-27,29-34H,5-6H2 2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,7-trihydroxyxanthen-9-one C1=CC2=C(C=C1O)C(=O)C3=C(O2)C=C(C(=C3O)OC4C(C(C(C(O4)COC5C(C(C(O5)CO)O)O)O)O)O)O -1.200 11800869 PUBCHEM:(11800869) 2 555.135 588 9.807 731129466159356572 731117819936003942 6599 +1 1 0.587 0.587 -186.374 1.000 1.000 193.064 C19H21NO5 [M + H]+ C19H22NO5+ UMCIVOMDWVLUHY InChI=1S/C19H21NO5/c1-13(9-17-14(2)22-11-24-17)7-8-20-19(21)6-4-15-3-5-16-18(10-15)25-12-23-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,21) (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-3-methyl-4-(5-methyl-1,3-dioxol-4-yl)but-3-enyl]prop-2-enamide CC1=C(OCO1)C=C(C)CCNC(=O)C=CC2=CC3=C(C=C2)OCO3 3.400 164004832 PUBCHEM:(164004832) 2 344.150 588 9.808 731129482022214399 731117820024084334 6601 +1 1 0.022 0.022 -363.140 1.000 0.997 61.114 C22H23NO5 [M + H]+ C22H24NO5+ GAQQAJHLBZKCOF InChI=1S/C22H23NO5/c1-25-18-5-2-16(3-6-18)20-14-17-4-7-19(15-21(17)28-22(20)24)27-13-10-23-8-11-26-12-9-23/h2-7,14-15H,8-13H2,1H3 3-(4-methoxyphenyl)-7-[2-(morpholin-4-yl)ethoxy]-2H-chromen-2-one COC1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)OCCN4CCOCC4)OC2=O 3.200 8070011;8070012 COCONUT:(CNP0190244);PUBCHEM:(8070011 8070012) 2097154 382.165 589 9.809 731129468566887079 731117820107970422 6603 +1 1 0.815 0.815 -37.964 1.000 1.000 217.679 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 589 9.809 731129493183257419 731117820066027378 6602 +1 1 0.181 0.181 -404.805 1.000 0.999 47.034 C30H34N2O6 [M + Na]+ C30H34N2NaO6+ INAINLMJFHZGIO InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33) 4-(2-((4-Butylphenoxy)acetyl)carbohydrazonoyl)-2-ethoxyphenyl 4-ethoxybenzoate CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC 6.800 75088220;92217373;45055303 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(75088220 92217373 45055303) 67108866 541.232 589 9.809 731129475403602644 731117820145719162 6604 +1 1 0.141 0.141 -182.348 0.999 0.997 37.947 C23H30O7 [M + Na]+ C23H30NaO7+ DSAAVFKQWZYOND InChI=1S/C23H30O7/c1-7-9-11-16(25)12(19(28)22(3,4)18(11)27)10-13-17(26)15(14(24)8-2)21(30)23(5,6)20(13)29/h25-26,28-29H,7-10H2,1-6H3 4-[(2,6-Dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propylcyclohexa-2,4-dien-1-one CCCC1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O 2.700 162987856 COCONUT:(CNP0260584);SUPERNATURAL:(SN0193995);PUBCHEM:(162987856) 3145730 441.189 589 9.810 731129497637608287 731117820183467902 6605 +1 1 0.377 0.377 -412.291 1.000 1.000 47.972 C30H34N2O6 [M + H]+ C30H35N2O6+ INAINLMJFHZGIO InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33) 4-(2-((4-Butylphenoxy)acetyl)carbohydrazonoyl)-2-ethoxyphenyl 4-ethoxybenzoate CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC 6.800 75088220;92217373;45055303 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(75088220 92217373 45055303) 67108866 519.250 589 9.810 731129501710277516 731117820254771078 6607 +1 1 0.073 0.073 -471.079 1.000 0.999 46.671 C31H34N2O9 [M + H]+ C31H35N2O9+ LWIJZLACHORBTR InChI=1S/C31H34N2O9/c1-19-7-5-6-8-22(19)42-31(36)21-17-24(37-2)28(38-3)29(39-4)26(21)25-20(9-10-23-27(25)41-18-40-23)30(35)33-13-11-32(12-14-33)15-16-34/h5-10,17,34H,11-16,18H2,1-4H3 Benzoic acid, 2-(5-((4-(2-hydroxyethyl)-1-piperazinyl)carbonyl)-1,3-benzodioxol-4-yl)-3,4,5-trimethoxy-, 2-methylphenyl ester CC1=CC=CC=C1OC(=O)C2=CC(=C(C(=C2C3=C(C=CC4=C3OCO4)C(=O)N5CCN(CC5)CCO)OC)OC)OC 3.600 3074362 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3074362);DSSTox:(DTXSID60166136) 137506062338 579.234 589 9.810 731129565300120852 731117820296714122 6608 +1 1 0.449 0.544 -134.023 0.615 0.520 100.444 C24H26O10 [M + H]+ C24H27O10+ BEFHUUYVJNIVJO InChI=1S/C24H26O10/c1-12(25)29-9-16-15(8-30-24(16)26)21(13-4-17(27-2)22-19(6-13)31-10-33-22)14-5-18(28-3)23-20(7-14)32-11-34-23/h4-7,15-16,21,24,26H,8-11H2,1-3H3 Peperomin F CC(=O)OCC1C(COC1O)C(C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5 2.700 146115984;100953204 COCONUT:(CNP0152094);SUPERNATURAL:(SN0023131);PUBCHEM:(146115984 100953204);LOTUS:(Q104932795 Q104932797);KNAPSACK:(BEFHUUYVJNIVJO-UHFFFAOYSA-N) 271581202 475.162 589 9.814 731129557947505885 731117820334462862 6609 +1 1 0.202 0.202 -128.740 1.000 1.000 213.842 C14H16O4 [M + H]+ C14H17O4+ KDLIYXYCQGGYNO InChI=1S/C14H16O4/c1-15-10-5-9-6-11(16-2)8-13(18-4)14(9)12(7-10)17-3/h5-8H,1-4H3 1,3,6,8-Tetramethoxynaphthalene COC1=CC(=C2C(=C1)C=C(C=C2OC)OC)OC 3.100 11694463 PUBCHEM:(11694463);DSSTox:(DTXSID90470738);LOTUS:(Q82298900) 137707388930 249.112 589 9.815 731129564322848009 731117820376405906 6610 +1 1 0.624 0.624 -213.405 1.000 0.993 79.192 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 589 9.816 731129484324887306 731117820451903386 6612 +1 1 0.155 0.235 -176.837 1.000 0.333 150.022 C23H24O5 [M + H]+ C23H25O5+ UDBVJKCWLNBJFH InChI=1S/C23H24O5/c1-5-15-10-17-20(12-19(15)27-13(2)3)28-14(4)22(23(17)24)16-6-7-18-21(11-16)26-9-8-25-18/h6-7,10-13H,5,8-9H2,1-4H3 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-(propan-2-yloxy)-4H-chromen-4-one CCC1=CC2=C(C=C1OC(C)C)OC(=C(C2=O)C3=CC4=C(C=C3)OCCO4)C 4.800 984114 COCONUT:(CNP0314955);SUPERNATURAL:(SN0367221);PUBCHEM:(984114) 3145730 381.170 589 9.819 731129511634000837 731117820527400866 6614 +1 1 0.026 0.031 -374.565 0.890 0.000 92.305 C20H37N5O4 [M + Na]+ C20H37N5NaO4+ YQYNYYLXLOJMEW InChI=1S/C20H37N5O4/c1-13(2)6-7-24-10-16-8-15(22-20(28)21-14(3)4)9-25(16)19(27)17(11-24)23-18(26)12-29-5/h13-17H,6-12H2,1-5H3,(H,23,26)(H2,21,22,28) N-[(4S,8S,9aS)-2-(3-methylbutyl)-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide CC(C)CCN1CC2CC(CN2C(=O)C(C1)NC(=O)COC)NC(=O)NC(C)C 0.700 154812733 SUPERNATURAL:(SN0457930);PUBCHEM:(154812733) 1048578 434.273 589 9.820 731129514704231400 731117820565149606 6615 +1 1 0.409 0.409 -218.675 1.000 0.981 31.003 C17H17NO3 [M + H]+ C17H18NO3+ YCSMIPXQNWXSAJ InChI=1S/C17H17NO3/c1-20-15-8-3-13(4-9-15)5-12-17(19)18-14-6-10-16(21-2)11-7-14/h3-12H,1-2H3,(H,18,19) N,3-bis(4-methoxyphenyl)prop-2-enamide COC1=CC=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)OC 3.388 668249;668250 SUPERNATURAL:(SN0446775);PUBCHEM:(668249 668250);DSSTox:(DTXSID00349906) 137440002050 284.129 589 9.821 731129566256422187 731117820611286954 6616 +1 2 0.011 0.011 -310.989 0.068 0.627 66.485 C25H29N5O3 [M + H]+ C25H30N5O3+ WDTMPUKELSWFII InChI=1S/C25H29N5O3/c31-23(16-29-11-1-2-12-29)26-19-7-5-18(6-8-19)25-28-21-15-20(9-10-22(21)33-25)27-24(32)17-30-13-3-4-14-30/h5-10,15H,1-4,11-14,16-17H2,(H,26,31)(H,27,32) 2-pyrrolidin-1-yl-N-[4-[5-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide C1CCN(C1)CC(=O)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC(=C4)NC(=O)CN5CCCC5 2.900 2932546 PUBCHEMANNOTATIONBIO;PUBCHEM:(2932546);PUBMED 16777282 448.234 589 9.821 731129568731061582 731117820649035694 6617 +1 1 0.370 0.370 -234.505 1.000 0.500 220.529 C23H26O6 [M + H]+ C23H27O6+ HKPBKTJFDWPYQN InChI=1S/C23H26O6/c1-15(24)28-14-19-18-12-16(6-5-11-25-2)7-9-20(18)29-23(19)17-8-10-21(26-3)22(13-17)27-4/h5-10,12-13,19,23H,11,14H2,1-4H3 [2-(3,4-dimethoxyphenyl)-5-(3-methoxyprop-1-en-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate CC(=O)OCC1C(OC2=C1C=C(C=C2)C=CCOC)C3=CC(=C(C=C3)OC)OC 3.400 163058588;132989152 COCONUT:(CNP0346316);SUPERNATURAL:(SN0128217);PUBCHEM:(163058588 132989152) 3145730 399.181 589 9.822 731129825380525946 731117820690978738 6618 +1 1 0.749 0.770 -35.300 1.000 1.000 71.931 C17H14O6 [M + H]+ C17H15O6+ ROCUOVBWAWAQFD InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 Velutin COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O 2.632 5464381 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0170380);CHEBI:(177047);LIPIDMAPS:(LMPK12111053);SUPERNATURAL:(SN0330670);MESH:(5464381);PUBCHEM:(5464381);DSSTox:(DTXSID90180421);LOTUS:(Q15427946);GNPS:(CCMSLIB00000081730);PUBMED:(null);KNAPSACK:(ROCUOVBWAWAQFD-UHFFFAOYSA-N) 139874799734 315.087 589 9.823 731129823019132760 731117820732921782 6619 +1 1 -Infinity -Infinity -440.860 1.000 0.998 105.181 C19H19O5 [M + H]+ C19H20O5+ TVJVGAPBSARYNB InChI=1S/C19H19O5/c1-12-5-6-13(9-18(12)23-3)15(20)11-16(21)14-7-8-17(22-2)19(10-14)24-4/h5-11H,1-4H3 CC1=C(C=C(C=C1)C(=O)[CH]C(=O)C2=CC(=C(C=C2)OC)OC)OC 3.400 60109748 PUBCHEM:(60109748) 2 328.131 589 9.824 731129473226758857 731117820770670522 6620 +1 1 0.838 0.987 -43.139 1.000 1.000 121.975 C19H23NO3 [M + H]+ C19H24NO3+ HFKLKVAMFMBFCX InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,6-dien-1-one C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 4.226 85101233;10041277 COCONUT:(CNP0326642);SUPERNATURAL:(SN0124145);MESH:(10041277);PUBCHEM:(85101233 10041277);LOTUS:(Q105027373 Q105027372);PUBMED:(null) 271581254 314.176 590 9.826 731129582240914833 731117820812613566 6621 +1 1 0.310 0.310 -258.127 1.000 1.000 194.527 C20H23NO5 [M + H]+ C20H24NO5+ FRTBVNGOQKIFQJ InChI=1S/C20H23NO5/c1-15(22)25-18-11-10-17(14-19(18)26-16(2)23)8-4-5-9-20(24)21-12-6-3-7-13-21/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3 [2-acetyloxy-4-[(1E,3E)-5-oxo-5-piperidin-1-ylpenta-1,3-dienyl]phenyl] acetate CC(=O)OC1=C(C=C(C=C1)C=CC=CC(=O)N2CCCCC2)OC(=O)C 2.800 70693855 PUBCHEM:(70693855);PUBMED:(null) 66 358.165 590 9.826 731129486854052629 731117820850362306 6622 +1 1 0.075 0.075 -281.089 1.000 1.000 164.814 C21H23NO5 [M + H]+ C21H24NO5+ CVVPVLIKBUKQSF InChI=1S/C21H23NO5/c1-14-11-16(15(2)22-26-4)9-10-19(14)27-13-17-7-5-6-8-18(17)20(25-3)12-21(23)24/h5-12H,13H2,1-4H3,(H,23,24) (E)-3-methoxy-3-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]prop-2-enoic acid CC1=C(C=CC(=C1)C(=NOC)C)OCC2=CC=CC=C2C(=CC(=O)O)OC 3.700 88390197 PUBCHEM:(88390197) 2 370.165 590 9.826 731129537550605377 731117820892305350 6623 +1 1 0.149 0.149 -200.207 1.000 0.881 33.204 C20H20O5 [M + Na]+ C20H20NaO5+ CNPMAFLUEHEXRE InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3 Licocoumarone CC(=CCC1=C(C2=C(C=C1O)OC(=C2)C3=C(C=C(C=C3)O)O)OC)C 4.800 503731 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038755);LIPIDMAPS:(LMPK12160045);SUPERNATURAL:(SN0050706);MESH:(503731);FooDB:(FDB018169);PUBCHEM:(503731);COCONUT:(CNP0170933);CHEBI:(69098);DSSTox:(DTXSID101317566);LOTUS:(Q27137439);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CNPMAFLUEHEXRE-UHFFFAOYSA-N) 140445220990 363.121 590 9.826 731129538414632012 731117820967802830 6625 +1 1 0.160 0.160 -453.220 0.999 0.954 33.108 C30H34N2O7 [M + H]+ C30H35N2O7+ UDDLQPQKIJUXHP InChI=1S/C30H34N2O7/c1-18-22-9-11-25(38-3)19(2)27(22)39-30(37)23(18)10-12-26(33)32-15-13-21(14-16-32)28(34)31-24(29(35)36)17-20-7-5-4-6-8-20/h4-9,11,21,24H,10,12-17H2,1-3H3,(H,31,34)(H,35,36) 2-({1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid CC1=C(C(=O)OC2=C1C=CC(=C2C)OC)CCC(=O)N3CCC(CC3)C(=O)NC(CC4=CC=CC=C4)C(=O)O 3.200 16404763;4966251;24280544 COCONUT:(CNP0153492);SUPERNATURAL:(SN0367272);PUBCHEM:(16404763 4966251 24280544) 3145730 535.245 590 9.826 731129543267441773 731117821005551570 6626 +1 3 0.006 0.006 -280.095 0.093 0.001 58.382 C17H30O5S [M + Na]+ C17H30NaO5S+ LSHHVDJMQFCDOA InChI=1S/C17H30O5S/c1-23(18,19)22-7-6-21-5-4-20-3-2-17-11-14-8-15(12-17)10-16(9-14)13-17/h14-16H,2-13H2,1H3 2-(2-(2-(Adamantan-1-yl)ethoxy)ethoxy)ethyl methanesulfonate CS(=O)(=O)OCCOCCOCCC12CC3CC(C1)CC(C3)C2 3.200 90013517 PUBCHEM:(90013517) 2 369.170 590 9.828 731129492432476984 731117821043300310 6627 +1 1 0.262 0.311 -82.802 1.000 1.000 326.531 C15H22O2 [M + H]+ C15H23O2+ MCNAURNYDFSEML InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)12-7-13(16)10(4)14(12)15(11)17/h9,11-12,15,17H,1,5-7H2,2-4H3 Hydroxyisopatchoulenone CC1CCC(C(C2=C(C(=O)CC12)C)O)C(=C)C 2.400 118701377;101375351;162986838;442378;3504624 COCONUT:(CNP0259459);TeroMol:(TKC183832 TKC183831 TKC208153);CHEBI:(5805);SUPERNATURAL:(SN0221910);KEGG:(C09686);PUBCHEM:(118701377 101375351 162986838 442378 3504624);DSSTox:(DTXSID90331815);LOTUS:(Q105161305 Q27106894);KNAPSACK:(MCNAURNYDFSEML-UHFFFAOYSA-N) 137718923570 235.170 590 9.828 731129494349273944 731117821081049050 6628 +1 1 0.262 0.262 -196.606 1.000 1.000 109.547 C22H25NO4 [M + H]+ C22H26NO4+ ANRNZFIIPMRKPS InChI=1S/C22H25NO4/c1-15(2)16-3-6-19(7-4-16)25-13-22(24)23-10-9-18(12-23)17-5-8-20-21(11-17)27-14-26-20/h3-8,11,15,18H,9-10,12-14H2,1-2H3 1-(3-(Benzo[d][1,3]dioxol-5-yl)pyrrolidin-1-yl)-2-(4-isopropylphenoxy)ethanone CC(C)C1=CC=C(C=C1)OCC(=O)N2CCC(C2)C3=CC4=C(C=C3)OCO4 4.200 92124150 PUBCHEM:(92124150) 2 368.186 590 9.830 731129503140535215 731117821118797790 6629 +1 1 0.585 0.685 -118.067 1.000 1.000 161.779 C23H30O8 [M + H]+ C23H31O8+ XYZHIKQPDFXBSJ InChI=1S/C23H30O8/c1-26-18-8-13(7-17(25)22(18)29-4)6-15-12-31-21(16(15)11-24)14-9-19(27-2)23(30-5)20(10-14)28-3/h7-10,15-16,21,24-25H,6,11-12H2,1-5H3 5-{[4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl}-2,3-dimethoxyphenol COC1=CC(=CC(=C1OC)O)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC 2.700 14655035;14655036;162858780 COCONUT:(CNP0121704);SUPERNATURAL:(SN0443837);PUBCHEM:(14655035 14655036 162858780);LOTUS:(Q105344758) 271581186 435.202 590 9.831 731129557465160914 731117821156546530 6630 +1 1 0.220 0.220 -233.022 1.000 0.998 32.081 C20H23NO5 [M + Na]+ C20H23NNaO5+ MFEONICBEYWTEG InChI=1S/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3 2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile COC1=C(C=C(C=C1)C(CC2=CC(=C(C(=C2)OC)OC)OC)C#N)OC 3.400 1778763;1778765;3712390 COCONUT:(CNP0358657);SUPERNATURAL:(SN0223959);PUBCHEM:(1778763 1778765 3712390) 3145730 380.148 590 9.831 731129572224916837 731117821202683878 6631 +1 1 0.500 0.507 -97.614 1.000 0.498 146.172 C23H30O8 [M + H3N + H]+ C23H34NO8+ XYZHIKQPDFXBSJ InChI=1S/C23H30O8/c1-26-18-8-13(7-17(25)22(18)29-4)6-15-12-31-21(16(15)11-24)14-9-19(27-2)23(30-5)20(10-14)28-3/h7-10,15-16,21,24-25H,6,11-12H2,1-5H3 5-{[4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl}-2,3-dimethoxyphenol COC1=CC(=CC(=C1OC)O)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC 2.700 14655035;14655036;162858780 COCONUT:(CNP0121704);SUPERNATURAL:(SN0443837);PUBCHEM:(14655035 14655036 162858780);LOTUS:(Q105344758) 271581186 452.229 590 9.832 731129911388924363 731117821240432618 6632 +1 1 0.743 0.743 -36.018 1.000 1.000 226.093 C23H28O7 [M + H]+ C23H29O7+ MFIHSKBTNZNJIK InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3 Magnolin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC 2.900 101145316;21722943;163081076;5319210;102403082;10454576;131708090;132146780;13889713;13889714;139394272;169234;49855221 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0387711);HMDB:(HMDB0251852);BloodExposome:(169234 21722943 13889713 5319210);SUPERNATURAL:(SN0224101);MESH:(169234 5319210 13889713 21722943);PUBCHEM:(101145316 21722943 163081076 5319210 102403082 10454576 131708090 132146780 13889713 13889714 139394272 169234 49855221);DSSTox:(DTXSID10953134);LOTUS:(Q72488080 Q105162698 Q104171631 Q105162699 Q104400369);PUBMED:(null);KNAPSACK:(MFIHSKBTNZNJIK-UHFFFAOYSA-N) 137731506270 417.191 590 9.832 731129582429658524 731117821282375662 6633 +1 1 0.107 0.107 -490.974 1.000 0.761 67.818 C32H42N2O8 [M + H]+ C32H43N2O8+ NDZFQLPXVCQIPU InChI=1S/C32H42N2O8/c1-37-25-19-23(20-26(38-2)31(25)41-5)11-13-29(35)33-15-7-9-17-34(18-10-8-16-33)30(36)14-12-24-21-27(39-3)32(42-6)28(22-24)40-4/h11-14,19-22H,7-10,15-18H2,1-6H3 3-(3,4,5-trimethoxyphenyl)-1-{6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl}prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCN(CCCC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC 4.400 162851522 COCONUT:(CNP0113817);SUPERNATURAL:(SN0242857);PUBCHEM:(162851522) 3145730 583.302 590 9.833 731129516096740337 731117821366261750 6635 +1 2 0.014 0.014 -349.004 0.421 0.215 106.411 C18H31N5O3 [M + Na]+ C18H31N5NaO3+ ZDVAMNZVNAKAFM InChI=1S/C18H31N5O3/c1-5-7-9-22(10-8-6-2)11-14(24)12-23-13-19-16-15(23)17(25)21(4)18(26)20(16)3/h13-14,24H,5-12H2,1-4H3 7-(3-(Dibutylamino)-2-hydroxypropyl)theophylline CCCCN(CCCC)CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O 1.967 199810 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(199810);DSSTox:(DTXSID70964701) 137506062338 388.231 590 9.833 731129521784216597 731117821404010490 6636 +1 1 0.024 0.056 -267.025 1.000 1.000 220.525 C27H24O6 [M + H]+ C27H25O6+ DYSUGTCDMNCRCS InChI=1S/C27H24O6/c1-5-17-6-8-18(9-7-17)16-32-20-10-11-21-23(14-20)33-26(27(21)28)13-19-12-24(30-3)25(31-4)15-22(19)29-2/h5-15H,1,16H2,2-4H3 6-[(4-ethenylphenyl)methoxy]-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one COC1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3)OCC4=CC=C(C=C4)C=C)OC)OC 5.800 3337149;1762035 COCONUT:(CNP0380125);SUPERNATURAL:(SN0079095);PUBCHEM:(3337149 1762035) 3145730 445.165 590 9.835 731129546580941944 731117821450147838 6637 +1 1 0.080 0.080 -328.800 1.000 1.000 105.981 C31H34N2O7 [M + H]+ C31H35N2O7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 547.245 590 9.835 731129568403905859 731117821487896578 6638 +1 1 0.024 0.024 -337.047 1.000 1.000 81.298 C16H21NO4 [M + H]+ C16H22NO4+ UEESXKNBZADVGW InChI=1S/C16H21NO4/c1-19-13-6-7-15(20-2)12(10-13)5-8-16(18)17-11-14-4-3-9-21-14/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,17,18) (Z)-3-(2,5-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide COC1=CC(=C(C=C1)OC)C=CC(=O)NCC2CCCO2 2.000 5350201;675167;675169;1576354;1576355;2788443 SUPERNATURAL:(SN0368045);PUBCHEM:(5350201 675167 675169 1576354 1576355 2788443) 1048578 292.155 590 9.836 731129547134590083 731117821529839622 6639 +1 1 0.073 0.073 -315.537 1.000 1.000 47.806 C31H34N2O7 [M + Na]+ C31H34N2NaO7+ LAIAOQVFDXMNTC InChI=1S/C31H34N2O7/c1-4-24(32-39-28(34)5-2)30(36)20-12-15-26-22(17-20)23-18-21(13-16-27(23)38-26)31(37)25(33-40-29(35)6-3)14-11-19-9-7-8-10-19/h12-13,15-19H,4-11,14H2,1-3H3 [(E)-[1-[8-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]dibenzofuran-2-yl]-1-oxobutan-2-ylidene]amino] propanoate CCC(=NOC(=O)CC)C(=O)C1=CC2=C(C=C1)OC3=C2C=C(C=C3)C(=O)C(=NOC(=O)CC)CCC4CCCC4 7.000 154011452;130265582 PUBCHEM:(154011452 130265582) 2 569.227 590 9.836 731129549886053527 731117821605337102 6641 +1 1 0.052 0.052 -401.966 1.000 0.977 82.413 C27H35N5O6 [M + Na]+ C27H35N5NaO6+ CMINWSPSBRREEO InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36) N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide CC(C(=O)NCC1=CC=CC=C1)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)C2=CC=C(C=C2)C(=O)NO 1.600 134823859;137704370;137349347 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134823859 137704370 137349347);PUBMED:(null) 16777282 548.248 590 9.836 731129553707064482 731117821567588362 6640 +1 1 0.181 0.181 -102.233 1.000 1.000 54.964 C11H8O4 [M + H]+ C11H9O4+ XAOGHIKJQRXPHX InChI=1S/C11H8O4/c1-6-2-11(12)15-8-4-10-9(3-7(6)8)13-5-14-10/h2-4H,5H2,1H3 8-methyl-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one CC1=CC(=O)OC2=CC3=C(C=C12)OCO3 1.600 609315 COCONUT:(CNP0187920);SUPERNATURAL:(SN0424972);PUBCHEM:(609315);DSSTox:(DTXSID50346066);LOTUS:(Q72487574);PUBMED:(null) 137710534722 205.050 590 9.837 731129499051088758 731117821638891538 6642 +1 1 0.043 0.043 -524.658 1.000 0.828 18.472 C32H42N2O8 [M + Na]+ C32H42N2NaO8+ NDZFQLPXVCQIPU InChI=1S/C32H42N2O8/c1-37-25-19-23(20-26(38-2)31(25)41-5)11-13-29(35)33-15-7-9-17-34(18-10-8-16-33)30(36)14-12-24-21-27(39-3)32(42-6)28(22-24)40-4/h11-14,19-22H,7-10,15-18H2,1-6H3 3-(3,4,5-trimethoxyphenyl)-1-{6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl}prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCN(CCCC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC 4.400 162851522 COCONUT:(CNP0113817);SUPERNATURAL:(SN0242857);PUBCHEM:(162851522) 3145730 605.284 590 9.837 731129582756814248 731117821676640278 6643 +1 1 0.109 0.109 -197.933 1.000 1.000 56.432 C27H24O6 [M + Na]+ C27H24NaO6+ UYEZXMZJYWPQTH InChI=1S/C27H24O6/c1-27(2,3)18-7-5-17(6-8-18)26(29)33-21-13-14-22-23(15-21)31-16-24(25(22)28)32-20-11-9-19(30-4)10-12-20/h5-16H,1-4H3 3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CO3)OC4=CC=C(C=C4)OC 6.300 1563884 SUPERNATURAL:(SN0383304);PUBCHEM:(1563884) 1048578 467.147 590 9.837 731129502196816792 731117821714389018 6644 +1 1 0.057 0.057 -450.500 1.000 1.000 67.696 C23H31NO7 [M + H]+ C23H32NO7+ RTGDFNSFWBGLEC InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3 2-(morpholin-4-yl)ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)O 3.200 5281078;5353799;25207697;25232953;25232955;25232956;25241480;25241481;25241486;10455632;45039975;4271;71434261 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014826 HMDB0255488);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(4271 6441022 5281078);SUPERNATURAL:(SN0334681);HSDB:(128794-94-5);MESH:(5281078);PUBCHEM:(5281078 5353799 25207697 25232953 25232955 25232956 25241480 25241481 25241486 10455632 45039975 4271 71434261);GNPS:(CCMSLIB00000078167);COCONUT:(CNP0199389);NORMAN:(NS00006994);METACYC:(CPD-14603);CHEBI:(93612 8764);KEGG:(C07908);DSSTox:(DTXSID101027191 DTXSID3023340);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137564003182 434.218 590 9.839 731129553933556909 731117821752137758 6645 +1 1 0.059 0.059 -228.025 1.000 1.000 194.678 C29H28O7 [M + H]+ C29H29O7+ POXCDQNGAHXIEU InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 6.600 1757893;3680577 COCONUT:(CNP0378958);SUPERNATURAL:(SN0291299);PUBCHEM:(1757893 3680577) 3145730 489.191 590 9.839 731129618123185937 731117821798275106 6646 +1 1 0.166 0.166 -323.675 1.000 0.999 59.738 C28H32N2O4 [M + H]+ C28H33N2O4+ FATUOTAACMONKF InChI=1S/C28H32N2O4/c1-21(33-27(31)29-25-9-5-3-6-10-25)13-15-23-17-19-24(20-18-23)16-14-22(2)34-28(32)30-26-11-7-4-8-12-26/h3-12,17-22H,13-16H2,1-2H3,(H,29,31)(H,30,32) 4-(4-{3-[(phenylcarbamoyl)oxy]butyl}phenyl)butan-2-yl N-phenylcarbamate CC(CCC1=CC=C(C=C1)CCC(C)OC(=O)NC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3 6.600 7053258;7053259;7053260;2749101 COCONUT:(CNP0135811);PUBCHEM:(7053258 7053259 7053260 2749101) 2097154 461.244 590 9.839 731129518445550588 731117821836023846 6647 +1 1 0.388 0.388 -126.930 1.000 1.000 234.672 C20H22O5 [M + H]+ C20H23O5+ JPDORDSJPIKURD InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3 Odoratisol D CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C 3.900 53360432;58271395;102260957;102260958;102260959;10088741;25128543;10450045;13844298;13844299;13844300;13844301;11078392;11256357;11537446;11573701;122389430;158982296 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0150015);HMDB:(HMDB0030859);CHEBI:(175347);SUPERNATURAL:(SN0171481);MESH:(11078392 11573701 13844298 13844299 53360432);FooDB:(FDB018400);PUBCHEM:(53360432 58271395 102260957 102260958 102260959 10088741 25128543 10450045 13844298 13844299 13844300 13844301 11078392 11256357 11537446 11573701 122389430 158982296);DSSTox:(DTXSID001120689 DTXSID801316321);LOTUS:(Q105132675 Q104399456 Q105132673 Q105132674 Q104399509 Q105132672 Q105132669 Q105132676 Q105132670);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JPDORDSJPIKURD-UHFFFAOYSA-N) 138297737342 343.154 590 9.841 731129525248711712 731117821873772586 6648 +1 1 0.054 0.054 -542.907 1.000 1.000 84.020 C32H38N2O7 [M + H]+ C32H39N2O7+ DYJKQZQMDWXEOR InChI=1S/C32H38N2O7/c1-7-18-19-14-22-28-32(20-10-8-9-11-21(20)33(28)3)15-23(26(19)29(32)40-16(2)35)34(22)30(18)41-31(36)17-12-24(37-4)27(39-6)25(13-17)38-5/h8-13,18-19,22-23,26,28-30H,7,14-15H2,1-6H3 CCC1C2CC3C4C5(CC(C2C5OC(=O)C)N3C1OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)C7=CC=CC=C7N4C 4.418 163127747;163127748;163127749;163127750 COCONUT:(CNP0443823);PUBCHEM:(163127747 163127748 163127749 163127750) 2097154 563.276 590 9.841 731129540708916311 731117821911521326 6649 +1 1 0.028 0.028 -414.110 1.000 0.861 64.576 C25H32N2O5 [M + H]+ C25H33N2O5+ QNWXDZYKDGQDAM InChI=1S/C25H32N2O5/c1-17-5-7-19(8-6-17)25(29)27-13-10-18(11-14-27)9-12-26-24(28)20-15-21(30-2)23(32-4)22(16-20)31-3/h5-8,15-16,18H,9-14H2,1-4H3,(H,26,28) 3,4,5-trimethoxy-N-{2-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl}benzamide CC1=CC=C(C=C1)C(=O)N2CCC(CC2)CCNC(=O)C3=CC(=C(C(=C3)OC)OC)OC 3.700 46378965 SUPERNATURAL:(SN0310519);PUBCHEM:(46378965) 1048578 441.239 591 9.845 731129511151655866 731117821949270066 6650 +1 1 0.048 0.048 -296.067 1.000 0.999 74.271 C32H36N2O7 [M + H]+ C32H37N2O7+ UQWXLDDSQMGNMT InChI=1S/C32H36N2O7/c1-4-5-16-34(25-8-6-7-9-26(25)39-3)29(35)19-33-18-24(22-12-15-27-28(17-22)41-20-40-27)30(32(36)37)31(33)21-10-13-23(38-2)14-11-21/h6-15,17,24,30-31H,4-5,16,18-20H2,1-3H3,(H,36,37) 4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-2-methoxyanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid CCCCN(C1=CC=CC=C1OC)C(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5 2.700 140046360 PUBCHEM:(140046360) 2 561.260 591 9.846 731129634271256520 731117821987018806 6651 +1 1 0.210 0.230 -212.512 1.000 1.000 108.048 C25H25NO8 [M + H]+ C25H26NO8+ UHCZOYDGFUSCHQ InChI=1S/C25H25NO8/c1-31-17-4-3-16(20(12-17)32-2)11-22-24(28)19-6-5-18(13-21(19)34-22)33-14-23(27)26-9-7-15(8-10-26)25(29)30/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,29,30) 1-[2-({2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl}oxy)acetyl]piperidine-4-carboxylic acid COC1=CC(=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC(=O)N4CCC(CC4)C(=O)O)OC 3.100 6532975;4967242 COCONUT:(CNP0349545);SUPERNATURAL:(SN0370317);PUBCHEM:(6532975 4967242);GNPS:(CCMSLIB00000080613);PUBMED:(null) 3149890 468.166 591 9.847 731129600624549437 731117822024767546 6652 +1 1 0.133 0.133 -387.056 0.998 0.722 48.765 C25H35NO7 [M + H]+ C25H36NO7+ JITVBCJLUPSDDU InChI=1S/C25H35NO7/c1-26-25(12-13-27)33-22-11-7-18(15-24(22)32-3)5-9-20(29)16-19(28)8-4-17-6-10-21(30)23(14-17)31-2/h6-7,10-11,14-15,20,25-27,29-30H,4-5,8-9,12-13,16H2,1-3H3 5-hydroxy-7-{4-[3-hydroxy-1-(methylamino)propoxy]-3-methoxyphenyl}-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one CNC(CCO)OC1=C(C=C(C=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)OC 2.400 162831928;162831929 COCONUT:(CNP0094240);SUPERNATURAL:(SN0166622);PUBCHEM:(162831928 162831929) 3145730 462.249 591 9.849 731129605598994042 731117822062516286 6653 +1 1 0.091 0.091 -326.418 1.000 1.000 65.162 C23H23NO5 [M + H]+ C23H24NO5+ SSDPGJDAHOUBJO InChI=1S/C23H23NO5/c1-3-14-29-18-11-9-17(10-12-18)21(25)19-20(16-7-5-4-6-8-16)24(13-15-28-2)23(27)22(19)26/h3-12,20,25H,1,13-15H2,2H3 4-[Hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione COCCN1C(C(=C(C2=CC=C(C=C2)OCC=C)O)C(=O)C1=O)C3=CC=CC=C3 3.400 16429495;5911035;40604151;40604156;3745209 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429495 5911035 40604151 40604156 3745209) 67108866 394.166 591 9.849 731129610325974696 731117822100265026 6654 +1 1 0.547 0.547 -125.566 1.000 1.000 233.333 C22H24O6 [M + H]+ C22H25O6+ NURXSAWWSQDCDU InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3 12-methyl-8-(prop-2-en-1-yl)-11-(3,4,5-trimethoxyphenyl)-3,5,10-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-triene CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 4.600 162819450;122177529 COCONUT:(CNP0078794);SUPERNATURAL:(SN0255754);PUBCHEM:(162819450 122177529);LOTUS:(Q110178624);PUBMED:(null) 271581250 385.165 591 9.856 731129578570898811 731117822217705546 6656 +1 1 0.220 0.220 -202.251 1.000 1.000 60.610 C32H34N2O6 [M + H]+ C32H35N2O6+ IEIIDTPGDULIBF InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2 Chabamide G C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 4.500 102480094;162945749;162945750 COCONUT:(CNP0216231);SUPERNATURAL:(SN0143350);PUBCHEM:(102480094 162945749 162945750);LOTUS:(Q105111785) 271581186 543.250 591 9.856 731129588184243668 731117822259648590 6658 +1 1 0.059 0.059 -480.321 0.990 0.027 65.398 C17H30O4 [M + Na]+ C17H30NaO4+ DXYGFEDLPPKUBI InChI=1S/C17H30O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,14,17-21H,2-11H2,1H3 3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol CCCCCCCCCCCC1=C(C(C=C(C1O)O)O)O 3.900 162971814;11255005 COCONUT:(CNP0243445);SUPERNATURAL:(SN0078471);PUBCHEM:(162971814 11255005);LOTUS:(Q104991261) 271581186 321.204 591 9.856 731129669562130560 731117822297397330 6659 +1 1 0.791 0.811 -58.903 1.000 0.997 66.842 C14H19NO [M + H]+ C14H20NO+ JEHRUVQTVGDTTB InChI=1S/C14H19NO/c1-12(2)10-11-15-14(16)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,15,16) (2E)-N-(3-methylbutyl)-3-phenylprop-2-enamide CC(C)CCNC(=O)C=CC1=CC=CC=C1 3.300 2166726;2905304 SUPERNATURAL:(SN0163169);PUBCHEM:(2166726 2905304);LOTUS:(Q105126085) 269484034 218.154 591 9.857 731129618483896092 731117822339340374 6660 +1 1 0.113 0.113 -174.164 1.000 0.980 46.786 C23H28O7 [M + Na]+ C23H28NaO7+ UDHOXNJMTJQGIO InChI=1S/C23H28O7/c1-8-9-29-22-18(26-5)12-15-19(13(2)30-20(15)23(22)28-7)14-10-16(24-3)21(27-6)17(11-14)25-4/h8,10-13,19H,1,9H2,2-7H3 5,7-dimethoxy-2-methyl-6-(prop-2-en-1-yloxy)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran CC1C(C2=CC(=C(C(=C2O1)OC)OCC=C)OC)C3=CC(=C(C(=C3)OC)OC)OC 4.300 14558397;14558398 COCONUT:(CNP0356541);SUPERNATURAL:(SN0367382);PUBCHEM:(14558397 14558398);LOTUS:(Q105270364) 271581186 439.174 591 9.857 731129555271539896 731117822414837854 6662 +1 1 0.376 0.376 -106.800 1.000 1.000 251.240 C11H12O4 [M + H]+ C11H13O4+ CDICDSOGTRCHMG InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 Sinapaldehyde COC1=CC(=CC(=C1O)OC)C=CC=O 1.400 16109953;5280802;5352903;153710440;10987510;119216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258301);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280802);SUPERNATURAL:(SN0042630 SN0042631);MESH:(5280802);FooDB:(FDB001515);PUBCHEM:(16109953 5280802 5352903 153710440 10987510 119216);COCONUT:(CNP0165715);METACYC:(SINAPALDEHYDE);PLANTCYC:(SINAPALDEHYDE);CHEBI:(27949);KEGG:(C05610);DSSTox:(DTXSID10863340 DTXSID201016569 DTXSID901233504);LOTUS:(Q63392287 Q2288772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CDICDSOGTRCHMG-UHFFFAOYSA-N) 138503391614 209.081 591 9.857 731129621923225409 731117822377089114 6661 +1 1 0.074 0.116 -64.562 1.000 1.000 207.358 C15H24O [M + H]+ C15H25O+ YHRUHBBTQZKMEX InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3 Farnesal CC(=CCCC(=CCCC(=CC=O)C)C)C 4.900 21596343;15559233;5280598;5365890;118289636;159218295;88248030;10537023;68150 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0060356);MiMeDB:(MMDBc0048256);TeroMol:(TKC034645);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);LIPIDMAPS:(LMPR0103010007 LMPR0103010012);SUPERNATURAL:(SN0450717 SN0450718);MESH:(5280598);FooDB:(FDB014515);PUBCHEM:(21596343 15559233 5280598 5365890 118289636 159218295 88248030 10537023 68150);COCONUT:(CNP0146703);NORMAN:(NS00012479 NS00086026);PLANTCYC:(2-TRANS6-TRANS-FARNESAL);CHEBI:(24012 35968 15894);KEGG:(C03461);DSSTox:(DTXSID60880981 DTXSID80862062);LOTUS:(Q27109827 Q27273366 Q27279009 Q27098285);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(YHRUHBBTQZKMEX-UHFFFAOYSA-N) 141729071486 221.190 592 9.859 731129555909074115 731117822452586594 6663 +1 1 0.089 0.089 -321.869 1.000 1.000 143.705 C23H25NO5 [M + H]+ C23H26NO5+ QVDGSAJWCMALQG InChI=1S/C23H25NO5/c25-21(26)13-23(9-11-28-12-10-23)15-24-22(27)29-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20H,9-15H2,(H,24,27)(H,25,26) 2-{4-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]oxan-4-yl}acetic acid C1COCCC1(CC(=O)O)CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 3.000 132308437 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(132308437) 67108866 396.181 592 9.860 731129591627767263 731117822490335334 6664 +1 1 0.082 0.082 -179.131 1.000 1.000 107.614 C16H15NO3 [M + H]+ C16H16NO3+ TXEPIWDWJWVHPA InChI=1S/C16H15NO3/c1-11(18)12-7-9-13(10-8-12)17-16(19)14-5-3-4-6-15(14)20-2/h3-10H,1-2H3,(H,17,19) N-(4-acetylphenyl)-2-methoxybenzamide CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OC 2.724 721317 SUPERNATURAL:(SN0362483);PUBCHEM:(721317);DSSTox:(DTXSID901285705) 137440002050 270.113 592 9.865 731129549563092108 731117822528084074 6665 +1 1 0.171 0.171 -126.731 1.000 0.991 82.106 C14H17NO2 [M + H]+ C14H18NO2+ RQVMJPJBWMFWFT InChI=1S/C14H17NO2/c1-11(16)15-9-7-13(8-10-15)14(17)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3 1-Acetyl-4-benzoylpiperidine CC(=O)N1CCC(CC1)C(=O)C2=CC=CC=C2 1.600 156094117;2740714 PUBCHEM:(156094117 2740714);DSSTox:(DTXSID90372389) 137438953474 232.134 592 9.868 731129623072464728 731117822570027118 6666 +1 1 0.162 0.162 -311.011 1.000 1.000 101.112 C19H27NO3 [M + H]+ C19H28NO3+ KIFSWRNTGICWRI InChI=1S/C19H27NO3/c1-3-4-5-6-7-8-9-10-11-19(22)20-15-16-12-13-17(21)18(14-16)23-2/h1,12-14,21H,4-11,15H2,2H3,(H,20,22) 10-Undecynamide, N-((4-hydroxy-3-methoxyphenyl)methyl)- COC1=C(C=CC(=C1)CNC(=O)CCCCCCCCC#C)O 4.200 3032050 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3032050);DSSTox:(DTXSID50164681);PUBMED:(null) 137506062402 318.207 592 9.870 731129556072651975 731117822653913206 6668 +1 1 0.057 0.057 -377.794 1.000 1.000 84.568 C13H20FNO4 [M + Na]+ C13H20FNNaO4+ NBOURJIOPAPXKD InChI=1S/C13H20FNO4/c1-13(2,3)15-6-8(16)7-19-10-5-4-9(17)12(18)11(10)14/h4-5,8,15-18H,6-7H2,1-3H3 4-[3-(Tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol CC(C)(C)NCC(COC1=C(C(=C(C=C1)O)O)F)O 1.200 559929 MESH:(559929);PUBCHEM:(559929);DSSTox:(DTXSID20927568);PUBMED:(null) 137438953542 296.126 592 9.870 731129594320510464 731117822603581554 6667 +1 1 0.920 0.920 -10.287 1.000 1.000 80.813 C16H19NO3 [M + H]+ C16H20NO3+ WHAAPCGHVWVUEX InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) Piperlonguminine CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.122 5320621;24180653;88780278;276752;24763329;24763330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030187);BloodExposome:(5320621);SUPERNATURAL:(SN0410048);MESH:(5320621);FooDB:(FDB002005);PUBCHEM:(5320621 24180653 88780278 276752 24763329 24763330);GNPS:(CCMSLIB00000080181);COCONUT:(CNP0230795);CHEBI:(173942);DSSTox:(DTXSID401021742);LOTUS:(Q15425267 Q105305172 Q104200215 Q105305175);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHAAPCGHVWVUEX-UHFFFAOYSA-N) 138301935742 274.144 592 9.874 731129583515983291 731117822741993598 6670 +1 2 0.454 0.454 -72.616 0.010 0.004 73.438 C11H24O10 [M + K]+ C11H24KO10+ BYOJTZRDVGAKAH InChI=1S/C11H24O10/c1-12-9(13-2,14-3)20-11(18-7,19-8)21-10(15-4,16-5)17-6/h1-8H3 [Dimethoxy(trimethoxymethoxy)methoxy]-trimethoxymethane COC(OC)(OC)OC(OC)(OC)OC(OC)(OC)OC -0.700 58067972 PUBCHEM:(58067972) 2 355.101 592 9.875 731129561814654197 731117822821685382 6672 +1 1 0.108 0.127 -301.827 1.000 0.999 99.877 C26H27NO9 [M + H]+ C26H28NO9+ IVTIJSPMQMJSEQ InChI=1S/C26H27NO9/c1-10-22(30)15(27)7-18(35-10)36-17-9-26(34,11(2)28)8-12-6-14-21(24(32)19(12)17)25(33)20-13(23(14)31)4-3-5-16(20)29/h3-6,10,15,17-18,22,29-30,32,34H,7-9,27H2,1-2H3 4-O-Demethyl-11-Deoxydaunorubicin CC1C(C(CC(O1)OC2CC(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)(C(=O)C)O)N)O 0.799 163056110;85142297;139589324;10435967;90658799 COCONUT:(CNP0342149);METACYC:(CPD-15792);SUPERNATURAL:(SN0156551);PUBCHEM:(163056110 85142297 139589324 10435967 90658799);LOTUS:(Q105121285);PUBMED:(null) 271583298 498.176 593 9.877 731129604844019300 731117822863628426 6673 +1 1 0.224 0.224 -253.084 1.000 0.984 36.420 C19H15NO6 [M + Na]+ C19H15NNaO6+ QGCCHABPDOLBLO InChI=1S/C19H15NO6/c1-22-12-5-8-9(16(23-2)18(12)24-3)4-11-14-10(19(21)20-11)6-13-17(15(8)14)26-7-25-13/h4-6H,7H2,1-3H3,(H,20,21) 14,15,16-trimethoxy-3,5-dioxa-10-azapentacyclo[9.7.1.0²,⁶.0⁸,¹⁹.0¹³,¹⁸]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one COC1=CC2=C3C4=C(C=C2C(=C1OC)OC)NC(=O)C4=CC5=C3OCO5 3.100 86230532 COCONUT:(CNP0203808);SUPERNATURAL:(SN0304448);PUBCHEM:(86230532) 3145730 376.080 593 9.877 731129607931027101 731117822901377166 6674 +1 1 0.673 0.673 -162.231 1.000 1.000 113.334 C19H15NO6 [M + H]+ C19H16NO6+ QGCCHABPDOLBLO InChI=1S/C19H15NO6/c1-22-12-5-8-9(16(23-2)18(12)24-3)4-11-14-10(19(21)20-11)6-13-17(15(8)14)26-7-25-13/h4-6H,7H2,1-3H3,(H,20,21) 14,15,16-trimethoxy-3,5-dioxa-10-azapentacyclo[9.7.1.0²,⁶.0⁸,¹⁹.0¹³,¹⁸]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one COC1=CC2=C3C4=C(C=C2C(=C1OC)OC)NC(=O)C4=CC5=C3OCO5 3.100 86230532 COCONUT:(CNP0203808);SUPERNATURAL:(SN0304448);PUBCHEM:(86230532) 3145730 354.098 593 9.877 731129624414642019 731117822943320210 6675 +1 1 0.172 0.185 -311.843 0.999 0.963 73.216 C21H22N2O6 [M + H]+ C21H23N2O6+ RPYYABYQJPVCQH InChI=1S/C21H22N2O6/c1-23-9-8-14-15(10-22-16(24)11-27-13-6-4-3-5-7-13)18-20(29-12-28-18)19(26-2)17(14)21(23)25/h3-7H,8-12H2,1-2H3,(H,22,24) N-({4-methoxy-6-methyl-5-oxo-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)-2-phenoxyacetamide CN1CCC2=C(C3=C(C(=C2C1=O)OC)OCO3)CNC(=O)COC4=CC=CC=C4 2.000 127253801 COCONUT:(CNP0114071);SUPERNATURAL:(SN0332090);PUBCHEM:(127253801) 3145730 399.156 593 9.878 731129633788911549 731117822981068950 6676 +1 1 0.018 0.018 -455.299 1.000 0.986 56.593 C36H35N3O12 [M + Na]+ C36H35N3NaO12+ RECVFYCWCFKSGW InChI=1S/C36H35N3O12/c1-5-48-33(44)21-7-12-24(13-8-21)37-28(40)18-50-35(46)23-11-16-26-27(17-23)32(43)39(31(26)42)30(20(3)4)36(47)51-19-29(41)38-25-14-9-22(10-15-25)34(45)49-6-2/h7-17,20,30H,5-6,18-19H2,1-4H3,(H,37,40)(H,38,41) [2-(4-Ethoxycarbonylanilino)-2-oxoethyl] 2-[1-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate CCOC(=O)C1=CC=C(C=C1)NC(=O)COC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)C(C(C)C)C(=O)OCC(=O)NC4=CC=C(C=C4)C(=O)OCC 4.300 16449279;99657285;99657287 PUBCHEM:(16449279 99657285 99657287) 2 724.215 593 9.879 731129565484670240 731117823018817690 6677 +1 1 0.545 0.545 -188.361 1.000 1.000 110.563 C17H21NO4 [M + H]+ C17H22NO4+ UWLYDRJQZODTSD InChI=1S/C17H21NO4/c1-12(2)10-18-16(19)7-5-4-6-13-8-14(20-3)17-15(9-13)21-11-22-17/h4-9,12H,10-11H2,1-3H3,(H,18,19) (2E,4E)-5-(7-methoxy-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide CC(C)CNC(=O)C=CC=CC1=CC2=C(C(=C1)OC)OCO2 3.400 77995205;71498830 PUBCHEM:(77995205 71498830) 2 304.155 593 9.880 731129562678680830 731117823060760734 6678 +1 1 0.449 0.449 -369.295 1.000 1.000 55.929 C30H34N2O6 [M + H]+ C30H35N2O6+ INAINLMJFHZGIO InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33) 4-(2-((4-Butylphenoxy)acetyl)carbohydrazonoyl)-2-ethoxyphenyl 4-ethoxybenzoate CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC 6.800 75088220;92217373;45055303 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(75088220 92217373 45055303) 67108866 519.250 593 9.880 731129638838853587 731117823098509474 6679 +1 1 0.607 0.607 -187.677 1.000 1.000 102.681 C22H29NO5 [M + H]+ C22H30NO5+ ZXXPIPZAGCPUTH InChI=1S/C22H29NO5/c1-6-27-17-10-14-8-9-23-21(16(14)13-18(17)28-7-2)15-11-19(24-3)22(26-5)20(12-15)25-4/h10-13,21,23H,6-9H2,1-5H3 (1R)-6,7-diethoxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium CCOC1=C(C=C2C(NCCC2=C1)C3=CC(=C(C(=C3)OC)OC)OC)OCC 3.600 1826049;1826050;1826051;1826052;3935593 SUPERNATURAL:(SN0483279);PUBCHEM:(1826049 1826050 1826051 1826052 3935593) 1048578 388.213 593 9.884 731129642919911391 731117823136258214 6680 +1 1 0.016 0.016 -504.180 1.000 1.000 107.879 C21H29NO4 [M - H2O + H]+ C21H28NO3+ OXZMQFKVNVQMLI InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3 bis[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC 4.100 5714;5715 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0349881);CHEBI:(92116);SUPERNATURAL:(SN0278198);MESH:(5714);PUBCHEM:(5714 5715);DSSTox:(DTXSID50955556 DTXSID701008983);GNPS:(CCMSLIB00000085699);PUBMED:(null) 137458880614 342.207 593 9.887 731129612704145107 731117823249504434 6683 +1 1 0.271 0.271 -159.878 1.000 1.000 214.604 C21H24O6 [M + H]+ C21H25O6+ NIYWVYHPXJLJBK InChI=1S/C21H24O6/c1-5-6-12-7-14-15(11-22)20(27-21(14)18(8-12)26-4)13-9-16(24-2)19(23)17(10-13)25-3/h5-10,15,20,22-23H,11H2,1-4H3 4-[3-(hydroxymethyl)-7-methoxy-5-(prop-1-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol CC=CC1=CC2=C(C(=C1)OC)OC(C2CO)C3=CC(=C(C(=C3)OC)O)OC 3.100 162899312;162899313 COCONUT:(CNP0167145);SUPERNATURAL:(SN0246876);PUBCHEM:(162899312 162899313) 3145730 373.165 593 9.888 731129583415319984 731117823291447478 6684 +1 1 0.029 0.029 -247.756 1.000 0.984 134.239 C30H32O7 [M + H]+ C30H33O7+ VZDRLFMDUQDHMB InChI=1S/C30H32O7/c1-7-9-21-16-22-19(3)25(37-30(22)28(18-21)35-6)13-14-26(33-4)24(8-2)36-29(32)15-11-20-10-12-23(31)27(17-20)34-5/h7-19,25,31H,2H2,1,3-6H3 [(3Z,5E)-4-methoxy-6-[(2S,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]hexa-1,3,5-trien-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C=CC(=C(C=C)OC(=O)C=CC3=CC(=C(C=C3)O)OC)OC 6.200 89045543 PUBCHEM:(89045543) 2 505.223 594 9.892 731129600037346850 731117823329196218 6685 +1 1 0.119 0.119 -286.315 1.000 1.000 148.468 C14H25NO2 [M + H]+ C14H26NO2+ WBDSQKLBFAMPBP InChI=1S/C14H25NO2/c1-4-5-6-7-12-13(17-12)8-9-14(16)15-10-11(2)3/h8-9,11-13H,4-7,10H2,1-3H3,(H,15,16) N-(2-methylpropyl)-3-(3-pentyloxiran-2-yl)prop-2-enamide CCCCCC1C(O1)C=CC(=O)NCC(C)C 3.200 21580216;73804406 COCONUT:(CNP0217404);SUPERNATURAL:(SN0405580);PUBCHEM:(21580216 73804406);LOTUS:(Q105300684 Q105300685) 271581186 240.196 594 9.893 731129586347138502 731117823366944958 6686 +1 1 0.292 0.292 -246.215 0.982 0.161 10.281 C16H17NO4 [M + Na]+ C16H17NNaO4+ BVFLEPVRTQXJQL InChI=1S/C16H17NO4/c18-16(17-7-9-19-10-8-17)4-2-1-3-13-5-6-14-15(11-13)21-12-20-14/h1-6,11H,7-10,12H2 5-(1,3-Benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one C1COCCN1C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 1.879 6445256;213320 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445256 213320);PUBMED:(null) 67108930 310.106 594 9.896 731129570794659164 731117823442442438 6688 +1 1 0.577 0.577 -85.191 1.000 0.976 112.630 C19H31N [M + H]+ C19H32N+ LGXNHBTVFPAZSF InChI=1S/C19H31N/c1-7-15-20(6)16-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h1,10,12,14H,8-9,11,13,15-16H2,2-6H3 (Z,E)-N,3,7,11-Tetramethyl-N-2-propynyl-2,6,10-dodecatrien-1-amine CC(=CCCC(=CCCC(=CCN(C)CC#C)C)C)C 5.600 6366858;6446209;6446212;3028221;24837748 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6366858 6446209 6446212 3028221 24837748) 67108866 274.253 594 9.897 731129600830070345 731117823480191178 6689 +1 1 0.164 0.164 -106.049 1.000 1.000 205.900 C18H14O4 [M + H]+ C18H15O4+ YUTXAGLNLVIUIJ InChI=1S/C18H14O4/c1-11-15-10-14(21-12(2)19)8-9-16(15)22-18(20)17(11)13-6-4-3-5-7-13/h3-10H,1-2H3 4-methyl-2-oxo-3-phenyl-2H-chromen-6-yl acetate CC1=C(C(=O)OC2=C1C=C(C=C2)OC(=O)C)C3=CC=CC=C3 3.200 7198791 COCONUT:(CNP0027111);SUPERNATURAL:(SN0460857);PUBCHEM:(7198791) 3145730 295.097 594 9.897 731129601316609625 731117823522134222 6690 +1 2 0.040 0.040 -330.835 0.043 0.206 31.162 C24H32N2O6 [M + K]+ C24H32KN2O6+ HNESWBJNRLMABG InChI=1S/C24H32N2O6/c1-14(2)18(21(27)25-13-26(6)7)10-9-17-11-19(31-23(17)29)20(15(3)4)24(30-8)12-16(5)22(28)32-24/h11-13,19-20H,3,9-10H2,1-2,4-8H3 Caucanolide B CC1=CC(OC1=O)(C(C2C=C(C(=O)O2)CCC(=C(C)C)C(=O)N=CN(C)C)C(=C)C)OC 3.500 162931350;11532358;72997211 COCONUT:(CNP0201324);TeroMol:(TKC017499);SUPERNATURAL:(SN0130172);PUBCHEM:(162931350 11532358 72997211);LOTUS:(Q105030828);PUBMED;KNAPSACK:(HNESWBJNRLMABG-UHFFFAOYSA-N) 279969874 483.190 594 9.899 731129611647180479 731117823593437394 6691 +1 1 0.268 0.268 -99.238 0.981 0.789 59.711 C16H9NO3 [M + H]+ C16H10NO3+ JTBHODSDLMPNCO InChI=1S/C16H9NO3/c1-9-6-7-12-13(14(9)17-8-18)16(20)11-5-3-2-4-10(11)15(12)19/h2-7H,1H3 1-Isocyanato-2-methylanthracene-9,10-dione CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N=C=O 4.000 20572464 PUBCHEM:(20572464) 2 264.066 594 9.908 731129591699070442 731117823631186134 6693 +1 1 0.211 0.211 -124.066 0.999 0.960 63.900 C17H13NO4 [M + H]+ C17H14NO4+ OPXCHNFKACZWQX InChI=1S/C17H13NO4/c1-21-16(19)14-10-13(11-15(18-14)17(20)22-2)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3 Dimethyl 4-(phenylethynyl)pyridine-2,6-dicarboxylate COC(=O)C1=CC(=CC(=N1)C(=O)OC)C#CC2=CC=CC=C2 3.200 13794412 PUBCHEM:(13794412);DSSTox:(DTXSID00549646) 137438953474 296.092 594 9.908 731129613605920485 731117823673129178 6694 +1 1 0.305 0.305 -498.977 1.000 0.868 32.829 C30H34N2O7 [M + H]+ C30H35N2O7+ UDDLQPQKIJUXHP InChI=1S/C30H34N2O7/c1-18-22-9-11-25(38-3)19(2)27(22)39-30(37)23(18)10-12-26(33)32-15-13-21(14-16-32)28(34)31-24(29(35)36)17-20-7-5-4-6-8-20/h4-9,11,21,24H,10,12-17H2,1-3H3,(H,31,34)(H,35,36) 2-({1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid CC1=C(C(=O)OC2=C1C=CC(=C2C)OC)CCC(=O)N3CCC(CC3)C(=O)NC(CC4=CC=CC=C4)C(=O)O 3.200 16404763;4966251;24280544 COCONUT:(CNP0153492);SUPERNATURAL:(SN0367272);PUBCHEM:(16404763 4966251 24280544) 3145730 535.245 595 9.909 731129578096942448 731117823710877918 6695 +1 1 0.468 0.468 -216.788 1.000 1.000 62.601 C16H17NO4 [M + H]+ C16H18NO4+ GZWWKXIXYHBDDX InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC 2.100 14707485;72737951 COCONUT:(CNP0169010);SUPERNATURAL:(SN0119798);KEGG:(C10444);PUBCHEM:(14707485 72737951);LOTUS:(Q105024693 Q105024694);PUBMED:(null) 271581506 288.124 595 9.909 731129580995206534 731117823748626658 6696 +1 1 0.106 0.106 -212.710 1.000 1.000 221.290 C23H29NO4 [M + H]+ C23H30NO4+ KANFCYAMWDWLTC InChI=1S/C23H29NO4/c1-22(2,3)16-9-14(10-17(20(16)25)23(4,5)6)13-24-15-11-18(27-7)21(26)19(12-15)28-8/h9-13H,1-8H3 2,6-Ditert-butyl-4-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one CC(C)(C)C1=CC(=CN=C2C=C(C(=O)C(=C2)OC)OC)C=C(C1=O)C(C)(C)C 4.500 59944997 PUBCHEM:(59944997) 2 384.218 595 9.911 731129648041156597 731117823790569702 6697 +1 1 0.138 0.138 -354.944 1.000 0.500 185.904 C20H25NO4 [M + H]+ C20H26NO4+ AQOHUVRYNRBZPV InChI=1S/C20H25NO4/c1-14(2)12-21-20(22)7-5-3-4-6-16-9-8-15-10-18-19(24-13-23-18)11-17(15)25-16/h3-5,7,10-11,14,16H,6,8-9,12-13H2,1-2H3,(H,21,22) N-(2-methylpropyl)-6-{4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,7-trien-11-yl}hexa-2,4-dienamide CC(C)CNC(=O)C=CC=CCC1CCC2=CC3=C(C=C2O1)OCO3 4.200 162842853;85198126;10593482 COCONUT:(CNP0103389);SUPERNATURAL:(SN0012690);PUBCHEM:(162842853 85198126 10593482);LOTUS:(Q111267537 Q111267536 Q111241300);PUBMED:(null) 271581250 344.186 595 9.914 731129600398057005 731117823870261486 6699 +1 1 0.281 0.281 -212.979 1.000 1.000 184.312 C19H21NO4 [M + H]+ C19H22NO4+ PEWYYIYWDVMLBT InChI=1S/C19H21NO4/c1-2-10-22-13-16-4-3-9-20(12-16)19(21)8-6-15-5-7-17-18(11-15)24-14-23-17/h1,5-8,11,16H,3-4,9-10,12-14H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]prop-2-en-1-one C#CCOCC1CCCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.300 90505400 PUBCHEM:(90505400) 2 328.155 595 9.914 731129616932003579 731117823828318442 6698 +1 1 0.077 0.077 -312.818 1.000 0.999 46.088 C31H36N2O8 [M + H]+ C31H37N2O8+ MSQYDGGHXNLORC InChI=1S/C31H36N2O8/c1-4-39-22-11-10-20(18-24(22)40-5-2)27-26(28(34)25-19-21-8-6-9-23(37-3)30(21)41-25)29(35)31(36)33(27)13-7-12-32-14-16-38-17-15-32/h6,8-11,18-19,27,35H,4-5,7,12-17H2,1-3H3 2-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one CCOC1=C(C=C(C=C1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)C4=CC5=C(O4)C(=CC=C5)OC)OCC 4.400 4866360 PUBCHEM:(4866360) 2 565.255 595 9.914 731129688583299404 731117823912204530 6700 +1 1 0.610 0.610 -171.582 1.000 0.264 55.503 C20H23NO3 [M + H]+ C20H24NO3+ XWQSYLYFCJTIEL InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2 9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.000 50994144;129858538;73155234;131752410;11964516 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0177296);HMDB:(HMDB0038644);CHEBI:(70088 70098);SUPERNATURAL:(SN0442088);FooDB:(FDB018039);PUBCHEM:(50994144 129858538 73155234 131752410 11964516);DSSTox:(DTXSID701141373);LOTUS:(Q27138437 Q105343734);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 326.176 595 9.914 731129607368990341 731117823945758966 6701 +1 2 0.063 0.063 -327.784 0.012 0.033 55.666 C15H17N3O7S2 [M + Na]+ C15H17N3NaO7S2+ YOYGWXGTVRXFPO InChI=1S/C15H17N3O7S2/c16-26(20,21)12-3-1-11(2-4-12)17-15(19)13-5-6-14(25-13)27(22,23)18-7-9-24-10-8-18/h1-6H,7-10H2,(H,17,19)(H2,16,20,21) N-[4-(aminosulfonyl)phenyl]-5-(morpholinosulfonyl)-2-furamide C1COCCN1S(=O)(=O)C2=CC=C(O2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)N -0.200 2809649 NORMAN:(NS00016730);PUBCHEM:(2809649);PUBMED 262210 438.040 595 9.917 731129684506435872 731117823987702010 6702 +1 1 0.211 0.211 -288.112 1.000 1.000 44.391 C20H21NO4 [M + H]+ C20H22NO4+ WJDMSFFQDCUZMF InChI=1S/C20H21NO4/c1-5-25-20(22)19-13(2)21(14-6-8-15(23-3)9-7-14)18-11-10-16(24-4)12-17(18)19/h6-12H,5H2,1-4H3 ethyl 5-methoxy-1-(4-methoxyphenyl)-2-methyl-1H-indole-3-carboxylate CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C3=CC=C(C=C3)OC)C 4.200 917173 SUPERNATURAL:(SN0411689);PUBCHEM:(917173);PUBMED:(null) 1048642 340.155 595 9.919 731129610720239283 731117824025450750 6703 +1 1 0.733 0.838 -36.251 1.000 0.347 123.278 C20H18O6 [M + H]+ C20H19O6+ DDWGQGZPYDSYEL InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2 Hinokinin C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 3.700 154732732;5316186;163512498;11002708;10871927;327062;442879;12304468 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0304571);BloodExposome:(442879);SUPERNATURAL:(SN0063187);MESH:(442879);FooDB:(FDB093501);PUBCHEM:(154732732 5316186 163512498 11002708 10871927 327062 442879 12304468);COCONUT:(CNP0212422);METACYC:(CPD-17598);PLANTCYC:(CPD-17598);CHEBI:(5722);KEGG:(C10627);DSSTox:(DTXSID40451491 DTXSID70949391);LOTUS:(Q104976973 Q104396312 Q27089355 Q82271545);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(DDWGQGZPYDSYEL-UHFFFAOYSA-N) 138302065022 355.118 595 9.924 731129659999117325 731117824075782402 6704 +1 1 0.113 0.113 -211.786 1.000 1.000 128.108 C19H27NO4 [M + H]+ C19H28NO4+ VOPCQHRIMJDPRM InChI=1S/C19H27NO4/c1-18(2,3)24-17(21)20-10-8-13(9-11-20)14-6-7-15-16(12-14)23-19(4,5)22-15/h6-7,12-13H,8-11H2,1-5H3 Tert-butyl 4-(2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine-1-carboxylate CC1(OC2=C(O1)C=C(C=C2)C3CCN(CC3)C(=O)OC(C)(C)C)C 3.800 156406655 PUBCHEM:(156406655) 2 334.202 596 9.926 731129622166495052 731117824113531142 6705 +1 1 0.097 0.097 -180.672 1.000 0.999 113.483 C20H16O4 [M + H]+ C20H17O4+ NYQYXBLZRVXDMH InChI=1S/C20H16O4/c1-11-5-14-7-18-19(24-10-23-18)8-15(14)20(12(11)2)13-3-4-16-17(6-13)22-9-21-16/h3-8H,9-10H2,1-2H3 5-Benzo[1,3]dioxol-5-yl-6,7-dimethyl-naphtho[2,3-d][1,3]dioxole CC1=CC2=CC3=C(C=C2C(=C1C)C4=CC5=C(C=C4)OCO5)OCO3 5.200 15558820 PUBCHEM:(15558820) 2 321.113 596 9.926 731129665481072701 731117824163862794 6706 +1 1 -Infinity -Infinity -387.524 1.000 0.716 149.800 C20H19O6 [M + H]+ C20H20O6+ PEHOWKUYHKJOQN InChI=1S/C20H19O6/c1-20(2)25-18(23)15(19(24)26-20)14(17(22)13-10-6-7-11-13)16(21)12-8-4-3-5-9-12/h3-11,14-15,17,22H,1-2H3 CC1(OC(=O)C(C(=O)O1)C(C(C2=C[CH]C=C2)O)C(=O)C3=CC=CC=C3)C 2.400 134971875 PUBCHEM:(134971875) 2 356.126 596 9.928 731129598191853079 731117824210000142 6707 +1 1 0.461 0.461 -292.353 1.000 1.000 94.956 C18H23NO4 [M + H]+ C18H24NO4+ AZNMXIXFMAWPME InChI=1S/C18H23NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3 5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one COC1=CC2=C(C=C1CCC=CC(=O)N3CCCCC3)OCO2 3.000 6441090;162986 COCONUT:(CNP0317241);SUPERNATURAL:(SN0019561);MESH:(6441090);PUBCHEM:(6441090 162986);LOTUS:(Q104921813 Q104921812);PUBMED:(null) 271581254 318.171 596 9.931 731129605372501615 731117824289691926 6709 +1 1 0.071 0.071 -251.321 1.000 1.000 162.673 C19H25NO2 [M + H]+ C19H26NO2+ RVXNTMVFBHOIKH InChI=1S/C19H25NO2/c1-2-11-20(12-9-16-5-3-7-18(21)14-16)13-10-17-6-4-8-19(22)15-17/h3-8,14-15,21-22H,2,9-13H2,1H3 3,3'-(Propylimino-di-2,1-ethanediyl)-bisphenol CCCN(CCC1=CC(=CC=C1)O)CCC2=CC(=CC=C2)O 4.400 122203 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(122203);PUBCHEM:(122203);DSSTox:(DTXSID90216158 DTXSID90996029);PUBMED:(null) 137506062406 300.197 596 9.936 731129612557344457 731117824335829274 6710 +1 1 0.028 0.028 -429.107 1.000 0.998 44.766 C30H32N2O6 [M + Na]+ C30H32N2NaO6+ PHEVGSJYQDNGCF InChI=1S/C30H32N2O6/c1-21-11-23(29(35)25(13-21)19-33)15-31(17-27-5-3-9-37-27)7-8-32(18-28-6-4-10-38-28)16-24-12-22(2)14-26(20-34)30(24)36/h3-6,9-14,19-20,35-36H,7-8,15-18H2,1-2H3 CC1=CC(=C(C(=C1)C=O)O)CN(CCN(CC2=CC=CO2)CC3=C(C(=CC(=C3)C)C=O)O)CC4=CC=CO4 4.500 7057109;2754910 COCONUT:(CNP0461805);SUPERNATURAL:(SN0285316);PUBCHEM:(7057109 2754910) 3145730 539.216 596 9.940 731129672938545314 731117824373578014 6711 +1 1 0.660 0.660 -301.069 1.000 1.000 49.373 C30H32N2O6 [M + H]+ C30H33N2O6+ DUDIWAZOEHKYGC InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3 (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4 5.100 16429349;5942305;27301823;27301825;3865241 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429349 5942305 27301823 27301825 3865241) 67108866 517.234 597 9.942 731129621310857003 731117824411326754 6712 +1 1 0.965 0.965 -69.216 1.000 0.998 111.426 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 597 9.943 731129620002234144 731117824449075494 6713 +1 1 0.158 0.158 -336.015 1.000 1.000 121.305 C24H33NO6 [M + H]+ C24H34NO6+ WLDZSRQOVLZRCO InChI=1S/C24H33NO6/c1-8-9-10-16-13-19(26)30-21-15(4)18(12-11-17(16)21)29-22(27)20(14(2)3)25-23(28)31-24(5,6)7/h11-14,20H,8-10H2,1-7H3,(H,25,28) 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate CCCCC1=CC(=O)OC2=C1C=CC(=C2C)OC(=O)C(C(C)C)NC(=O)OC(C)(C)C 5.600 6568231;1749892;3795072 COCONUT:(CNP0182259);SUPERNATURAL:(SN0413250);PUBCHEM:(6568231 1749892 3795072) 3145730 432.239 597 9.945 731129678500192482 731117824491018538 6714 +1 1 0.336 0.336 -202.978 1.000 0.984 85.573 C15H15NO3 [M + H]+ C15H16NO3+ XSZMHSIBGMOVHF InChI=1S/C15H15NO3/c1-19-13-8-5-12(6-9-13)7-10-15(18)16-11-3-2-4-14(16)17/h2,4-10H,3,11H2,1H3 1-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one COC1=CC=C(C=C1)C=CC(=O)N2CCC=CC2=O 2.100 51136587;75614591;141766123 SUPERNATURAL:(SN0439266);PUBCHEM:(51136587 75614591 141766123);PUBMED:(null) 1048642 258.113 597 9.946 731129625593241454 731117824528767278 6715 +1 1 0.899 0.899 -101.024 1.000 1.000 187.369 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 597 9.946 731129643800715242 731117824570710322 6716 +1 1 0.666 0.754 -70.511 1.000 1.000 220.637 C22H26O6 [M + H]+ C22H27O6+ WHNJCTMEGTVMBR InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(23-3)22(25-5)19(10-15)24-4)28-20(12)14-6-7-16-17(8-14)27-11-26-16/h6-10,12-13,20-21H,11H2,1-5H3 5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 154809472;77106968;102445801;162900930;138108114 COCONUT:(CNP0168971);SUPERNATURAL:(SN0410471);PUBCHEM:(154809472 77106968 102445801 162900930 138108114);LOTUS:(Q105305444) 271581186 387.181 597 9.947 731129663350366242 731117824612653366 6717 +1 1 0.133 0.133 -352.839 1.000 0.997 37.325 C31H34N2O7 [M + Na]+ C31H34N2NaO7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 569.227 597 9.948 731129626956390276 731117824654596410 6718 +1 1 0.052 0.052 -372.956 1.000 1.000 128.345 C31H34N2O7 [M + H]+ C31H35N2O7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 547.245 597 9.949 731129659663572992 731117824696539454 6719 +1 1 0.514 0.514 -201.441 1.000 1.000 150.989 C19H21NO5 [M + H]+ C19H22NO5+ UMCIVOMDWVLUHY InChI=1S/C19H21NO5/c1-13(9-17-14(2)22-11-24-17)7-8-20-19(21)6-4-15-3-5-16-18(10-15)25-12-23-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,21) (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-3-methyl-4-(5-methyl-1,3-dioxol-4-yl)but-3-enyl]prop-2-enamide CC1=C(OCO1)C=C(C)CCNC(=O)C=CC2=CC3=C(C=C2)OCO3 3.400 164004832 PUBCHEM:(164004832) 2 344.150 597 9.951 731129692806963575 731117824734288194 6720 +1 1 0.036 0.036 -606.767 0.994 0.893 16.642 C31H36N2O9 [M + K]+ C31H36KN2O9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 619.206 597 9.953 731129632803250087 731117824772036934 6721 +1 1 0.335 0.579 -347.555 0.326 0.256 42.839 C28H37NO12 [M + H]+ C28H38NO12+ ATLQWGMCZKUALF InChI=1S/C28H37NO12/c1-5-15-17(9-19-16-10-20(32)21(37-3)8-14(16)6-7-29(19)13(2)31)18(26(36)38-4)12-39-27(15)41-28-25(35)24(34)23(33)22(11-30)40-28/h5,8,10,12,15,17,19,22-25,27-28,30,32-35H,1,6-7,9,11H2,2-4H3 6-O-Methylipecoside CC(=O)N1CCC2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)OC 0.000 101423365;101609023;162968579;162968580 COCONUT:(CNP0240080);TeroMol:(TKC181003 TKC181004);SUPERNATURAL:(SN0014970);PUBCHEM:(101423365 101609023 162968579 162968580);LOTUS:(Q104402870 Q104918522 Q104918523);KNAPSACK:(ATLQWGMCZKUALF-UHFFFAOYSA-N) 279969810 580.242 597 9.954 731129689707372887 731117824809785674 6722 +1 1 0.111 0.111 -469.418 1.000 0.999 130.825 C29H33NO7 [M + H]+ C29H34NO7+ SYSQDCXRTHUHHF InChI=1S/C29H33NO7/c1-17-24(28(33)37-12-11-36-19-9-7-6-8-10-19)25(18-13-22(34-4)27(32)23(14-18)35-5)26-20(30-17)15-29(2,3)16-21(26)31/h6-10,13-14,25,30,32H,11-12,15-16H2,1-5H3 2-phenoxyethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=C(C(=C3)OC)O)OC)C(=O)OCCOC4=CC=CC=C4 4.500 40446458;40446459;2873406 COCONUT:(CNP0009022);SUPERNATURAL:(SN0358911);PUBCHEM:(40446458 40446459 2873406);DSSTox:(DTXSID40386810) 137442099202 508.234 597 9.954 731129744904413953 731117824851728718 6723 +1 1 0.197 0.197 -478.755 1.000 1.000 69.572 C31H36N2O9 [M + Na]+ C31H36N2NaO9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 603.232 597 9.955 731129669700542603 731117824889477458 6724 +1 1 0.147 0.147 -503.961 1.000 1.000 61.613 C31H36N2O9 [M + H]+ C31H37N2O9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 581.250 597 9.956 731129667683082333 731117824927226198 6725 +1 1 0.092 0.092 -492.082 0.611 0.609 16.472 C22H31NO8 [M + H]+ C22H32NO8+ JSRFPOKYPNCYJU InChI=1S/C22H31NO8/c1-21(2,3)30-18(26)15(19(27)31-22(4,5)6)12-16(17(24)25)23-20(28)29-13-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H,23,28)(H,24,25) 2-{[(benzyloxy)carbonyl]amino}-5-(tert-butoxy)-4-[(tert-butoxy)carbonyl]-5-oxopentanoic acid CC(C)(C)OC(=O)C(CC(C(=O)O)NC(=O)OCC1=CC=CC=C1)C(=O)OC(C)(C)C 3.300 51341829;11037509;10906256 COCONUT:(CNP0056784);PUBCHEM:(51341829 11037509 10906256);DSSTox:(DTXSID10452839 DTXSID30679829) 137441050626 438.213 597 9.957 731129629779156890 731117824964974938 6726 +1 1 0.045 0.050 -510.268 1.000 1.000 83.963 C33H41N3O7 [M + H]+ C33H42N3O7+ ZZEPJVBOHSXQDY InChI=1S/C33H41N3O7/c1-19(2)16-27(33(39)34-14-13-22-8-7-15-43-22)36-26-12-10-23-24(18-28(26)38)25(35-20(3)37)11-9-21-17-29(40-4)31(41-5)32(42-6)30(21)23/h7-8,10,12,15,17-19,25,27H,9,11,13-14,16H2,1-6H3,(H,34,39)(H,35,37)(H,36,38) 2-({10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2(7),3,5,11,14-hexaen-14-yl}amino)-N-[2-(furan-2-yl)ethyl]-4-methylpentanamide CC(C)CC(C(=O)NCCC1=CC=CO1)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C 4.389 124906642;124906643;124906644;75492307;110209809 COCONUT:(CNP0404225);SUPERNATURAL:(SN0484263);PUBCHEM:(124906642 124906643 124906644 75492307 110209809) 3145730 592.303 597 9.957 731129667590807635 731117825006917982 6727 +1 1 0.110 0.110 -345.763 1.000 0.761 39.232 C30H34N2O8 [M + Na]+ C30H34N2NaO8+ PBNLNUDRWRYLFB InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3 1-[2,4-bis(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2 3.000 163023285 COCONUT:(CNP0300277);SUPERNATURAL:(SN0280923);PUBCHEM:(163023285) 3145730 573.222 597 9.958 731129899384826257 731117825044666722 6728 +1 1 0.056 0.065 -452.072 1.000 0.998 43.005 C32H41N3O8 [M + H]+ C32H42N3O8+ MROXPMGDKBAOJZ InChI=1S/C32H41N3O8/c1-18(2)11-13-41-28-26-21-10-9-20(40-6)15-23(21)34-25(14-19(3)17-36)42-43-31(4,5)16-24(27(26)34)35-29(37)22-8-7-12-33(22)30(38)32(28,35)39/h9-11,14-15,22,24-25,28,36,39H,7-8,12-13,16-17H2,1-6H3 25-Hydroxyfumitremorgin A CC(=CCOC1C2=C3C(CC(OOC(N3C4=C2C=CC(=C4)OC)C=C(C)CO)(C)C)N5C1(C(=O)N6CCCC6C5=O)O)C 2.600 162815562;139590184;132498834 COCONUT:(CNP0072863);SUPERNATURAL:(SN0233512);PUBCHEM:(162815562 139590184 132498834) 3145730 596.297 598 9.959 731129679875924231 731117825082415462 6729 +1 1 0.041 0.041 -628.903 0.999 0.647 39.571 C29H35N3O8 [M + H]+ C29H36N3O8+ HBXMSJLNXYLVTA InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3 CC1=C(C(C(=C(N1)C)C(=O)OCCCCNCC(COC2=CC=CC=C2)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC 4.455 9850612;9915614;10053364;10099148;10257068 PUBCHEMANNOTATIONBIO:(null);MESH:(9915614);PUBCHEM:(9850612 9915614 10053364 10099148 10257068);DSSTox:(DTXSID00934694);PUBMED:(null) 137455730758 554.248 598 9.961 731129707545747915 731117825162107246 6731 +1 1 0.018 0.018 -647.441 1.000 0.931 57.647 C30H34N2O8 [M + H]+ C30H35N2O8+ PBNLNUDRWRYLFB InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3 1-[2,4-bis(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2 3.000 163023285 COCONUT:(CNP0300277);SUPERNATURAL:(SN0280923);PUBCHEM:(163023285) 3145730 551.240 598 9.963 731129668576469108 731117825199855986 6732 +1 1 0.032 0.032 -443.315 0.999 1.000 79.985 C33H38N2O9 [M + H]+ C33H39N2O9+ QEEORNSQNFHORE InChI=1S/C33H38N2O9/c1-9-14(2)33(41)44-13-23-24-18(27(37)16(4)31(42-7)29(24)39)12-22-26-25-19(28(38)17(5)32(43-8)30(25)40)11-20(34(26)6)21(35(22)23)10-15(3)36/h9,20-23,26H,10-13H2,1-8H3 Renieramycin J CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4CC5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)CC(=O)C)C(=O)C(=C(C2=O)OC)C 1.500 101094663;21777347;135762124;11180993;11319422;72799625 COCONUT:(CNP0229688);SUPERNATURAL:(SN0302965);PUBCHEM:(101094663 21777347 135762124 11180993 11319422 72799625);LOTUS:(Q105219148);KNAPSACK:(QEEORNSQNFHORE-UHFFFAOYSA-N) 271581202 607.266 598 9.973 731129770573554782 731117825241799030 6733 +1 1 0.020 0.020 -326.264 1.000 1.000 155.521 C24H33NO4 [M + H]+ C24H34NO4+ IJUZKXNHQYAHLO InChI=1S/C24H33NO4/c1-5-7-8-9-10-11-14-28-24(26)21(17-25)15-20-12-13-22(29-18-19(3)4)23(16-20)27-6-2/h12-13,15-16H,3,5-11,14,18H2,1-2,4H3 octyl (2Z)-2-cyano-3-{3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}prop-2-enoate CCCCCCCCOC(=O)C(=CC1=CC(=C(C=C1)OCC(=C)C)OCC)C#N 7.100 137675765 PUBCHEM:(137675765) 2 400.249 598 9.974 731129722766877307 731117825279547770 6734 +1 1 0.064 0.064 -662.871 1.000 0.977 47.088 C32H38N2O10 [M + H]+ C32H39N2O10+ FLSODWKIGKRZGD InChI=1S/C32H38N2O10/c1-17(2)20(11-18-9-10-33-13-18)14-34-16-32(41)29(38)27(37)28(30(39)40)44-31(32)43-22-7-8-23-25(12-22)42-15-24(26(23)36)19-3-5-21(35)6-4-19/h3-9,12-13,17,20,27-29,31,34-38,41H,10-11,14-16H2,1-2H3,(H,39,40) 3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid CC(C)C(CC1=CCN=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=C(CO4)C5=CC=C(C=C5)O)O)C(=O)O)O)O)O -0.300 163127421;163127422 COCONUT:(CNP0443635);PUBCHEM:(163127421 163127422) 2097154 611.260 599 9.976 731129633650499506 731117825321490814 6735 +1 1 0.020 0.134 -398.075 1.000 1.000 110.633 C26H37NO8 [M + H]+ C26H38NO8+ IWDNFYTUTCUHPW InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h7-8,14-21,29-30H,6,9-12H2,1-5H3 Siwanine B CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)O)OCO5)OC(=O)C)OC)C -0.100 163104484;163104485;102317249 COCONUT:(CNP0424730);SUPERNATURAL:(SN0156859);PUBCHEM:(163104484 163104485 102317249);LOTUS:(Q105121517 Q105121515);KNAPSACK:(IWDNFYTUTCUHPW-UHFFFAOYSA-N) 271581202 492.260 599 9.979 731129762851841014 731117825359239554 6736 +1 1 0.057 0.139 -347.563 1.000 0.999 90.171 C27H29NO10 [M + H]+ C27H30NO10+ STQGQHZAVUOBTE InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 Daunomycin CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O 0.786 124542670;124770843;58789985;58831557;58831567;51536970;67939052;9893112;6604373;40467139;40467141;40467143;40467145;53298589;155908454;19765010;16211936;160933997;160933998;42052109;118246605;134555886;134694624;163975377;22832413;22832414;69775500;69775503;58076487;7067174;162950277;162950278;5706575;5748660;66604980;140655453;70556422;92029381;70791141;3085107;667417;129010236;44784715;68028949;45038773;45489015;59867604;2958;30323;125250;151335;151540;153301;153753;153754;450686;12110161;12309094;12309097;12309099;12309103;12309105;12309108;12309109;12309111;12309112;12309113;12309116;12309118;12309120;3927086;133611885;133687910;122387762;49771316;49827464;71315193;73759868;44358939;57676192 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014832 HMDB0255779);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(129317882 133611884 151540 5351602 3085106 21864425 30323 12309110 62770 131750290 2958);LIPIDMAPS:(LMPK13050002);SUPERNATURAL:(SN0355003);HSDB:(20830-81-3);MESH:(2958 30323 125250 153753 7067174 12309097);PUBCHEM:(124542670 124770843 58789985 58831557 58831567 51536970 67939052 9893112 6604373 40467139 40467141 40467143 40467145 53298589 155908454 19765010 16211936 160933997 160933998 42052109 118246605 134555886 134694624 163975377 22832413 22832414 69775500 69775503 58076487 7067174 162950277 162950278 5706575 5748660 66604980 140655453 70556422 92029381 70791141 3085107 667417 129010236 44784715 68028949 45038773 45489015 59867604 2958 30323 125250 151335 151540 153301 153753 153754 450686 12110161 12309094 12309097 12309099 12309103 12309105 12309108 12309109 12309111 12309112 12309113 12309116 12309118 12309120 3927086 133611885 133687910 122387762 49771316 49827464 71315193 73759868 44358939 57676192);GNPS:(CCMSLIB00000078550);COCONUT:(CNP0221000);NORMAN:(NS00003308 NS00084572 NS00087165);METACYC:(CPD-13962);CHEBI:(64677 31456 94798 94265 41977 91818);KEGG:(C01907);DSSTox:(DTXSID0033382 DTXSID10981290 DTXSID40204949 DTXSID7022883 DTXSID80204948 DTXSID80206629);LOTUS:(Q105260498 Q411659);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(STQGQHZAVUOBTE-UHFFFAOYSA-N) 139979922302 528.187 599 9.981 731129684934254891 731117825396988294 6737 +1 1 0.578 0.646 -176.428 1.000 0.999 75.508 C16H19NO4 [M + H]+ C16H20NO4+ JJAUBODXTTWHQD InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3 2.400 11426270;72957035;71461441 COCONUT:(CNP0177996);SUPERNATURAL:(SN0166800);PUBCHEM:(11426270 72957035 71461441);LOTUS:(Q105129502 Q105129500);PUBMED:(null) 271581250 290.139 599 9.981 731129675262189783 731117825438931338 6738 +1 1 0.058 0.058 -521.486 0.999 0.500 58.987 C32H38N2O10 [M + Na]+ C32H38N2NaO10+ FLSODWKIGKRZGD InChI=1S/C32H38N2O10/c1-17(2)20(11-18-9-10-33-13-18)14-34-16-32(41)29(38)27(37)28(30(39)40)44-31(32)43-22-7-8-23-25(12-22)42-15-24(26(23)36)19-3-5-21(35)6-4-19/h3-9,12-13,17,20,27-29,31,34-38,41H,10-11,14-16H2,1-2H3,(H,39,40) 3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid CC(C)C(CC1=CCN=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=C(CO4)C5=CC=C(C=C5)O)O)C(=O)O)O)O)O -0.300 163127421;163127422 COCONUT:(CNP0443635);PUBCHEM:(163127421 163127422) 2097154 633.242 599 9.982 731129688126120257 731117825476680078 6739 +1 1 0.269 0.550 -134.552 1.000 1.000 169.755 C20H27NO3 [M + H]+ C20H28NO3+ PAXQNYHJDFKFEU InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22) 9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2 4.919 74435504;25255091 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0275302);HMDB:(HMDB0033448);CHEBI:(174438);SUPERNATURAL:(SN0280430);FooDB:(FDB011486);PUBCHEM:(74435504 25255091);DSSTox:(DTXSID101316344);LOTUS:(Q76534183 Q105204933);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 330.207 599 9.983 731129737543410387 731117825514428818 6740 +1 1 0.183 0.183 -186.051 1.000 0.996 86.166 C22H21NO4 [M + H]+ C22H22NO4+ WBUSHFBAANOAFU InChI=1S/C22H21NO4/c1-16-8-13-20(21(14-16)25-2)26-15-22(24)23-17-9-11-19(12-10-17)27-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,23,24) 2-(2-methoxy-4-methylphenoxy)-N-(4-phenoxyphenyl)acetamide CC1=CC(=C(C=C1)OCC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3)OC 4.700 2092503 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(2092503) 67108866 364.155 599 9.985 731129746024293162 731117825556371862 6741 +1 1 0.062 0.107 -173.673 0.713 0.013 20.047 C24H30O8 [M + Na]+ C24H30NaO8+ ZDMPLHZGMDOCMQ InChI=1S/C24H30O8/c1-6-8-15(25)17-21(29)11(3)19(27)13(22(17)30)10-14-20(28)12(4)24(32-5)18(23(14)31)16(26)9-7-2/h27-31H,6-10H2,1-5H3 1-{3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl}butan-1-one CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)C)O 4.900 129862500 COCONUT:(CNP0183860);SUPERNATURAL:(SN0467474);PUBCHEM:(129862500) 3145730 469.184 599 9.985 731129776164562063 731117825594120602 6742 +1 1 0.159 0.159 -282.777 0.992 1.000 29.455 C34H38N2O10 [M + Na]+ C34H38N2NaO10+ ACSFIAACPMCYMR InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3 1-[3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O 2.900 14782642 COCONUT:(CNP0189294);SUPERNATURAL:(SN0002058);PUBCHEM:(14782642);LOTUS:(Q111255248 Q104085080 Q104909265);PUBMED:(null) 271581250 657.243 599 9.985 731129693255754114 731117825631869342 6743 +1 1 0.049 0.049 -648.338 0.999 0.985 78.169 C36H45N3O10 [M + H]+ C36H46N3O10+ PJPXQGSKZGSJNW InChI=1S/C36H45N3O10/c1-3-38-27(34-25(7-8-26(34)36(44)45)21-10-11-39-33(37)15-21)18-47-32-14-22(13-31(46-2)35(32)43)29-17-23(41)16-24(49-29)6-4-20-5-9-28(42)30(12-20)48-19-40/h5,7-15,23-27,29,34,38,40-43H,3-4,6,16-19H2,1-2H3,(H2,37,39)(H,44,45) 4-(2-aminopyridin-4-yl)-5-[1-(ethylazaniumyl)-2-[2-hydroxy-5-(4-hydroxy-6-{2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl}oxan-2-yl)-3-methoxyphenoxy]ethyl]cyclopent-2-ene-1-carboxylate CCNC(COC1=CC(=CC(=C1O)OC)C2CC(CC(O2)CCC3=CC(=C(C=C3)O)OCO)O)C4C(C=CC4C(=O)O)C5=CC(=NC=C5)N 0.900 162887444;162887445;162887446 COCONUT:(CNP0154062);SUPERNATURAL:(SN0287186);PUBCHEM:(162887444 162887445 162887446) 3145730 680.318 599 9.986 731129661878165527 731117825669618082 6744 +1 1 0.944 0.944 -204.730 1.000 0.500 178.428 C21H27NO4 [M + H]+ C21H28NO4+ YANLHWHHTGIJFK InChI=1S/C21H27NO4/c1-2-3-4-16(6-8-21(24)22-11-9-18(23)10-12-22)13-17-5-7-19-20(14-17)26-15-25-19/h5-8,13-14,18,23H,2-4,9-12,15H2,1H3 (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one CCCCC(=CC1=CC2=C(C=C1)OCO2)C=CC(=O)N3CCC(CC3)O 4.300 44565530 PUBCHEM:(44565530);PUBMED:(null) 66 358.202 599 9.987 731129751258784596 731117825753504170 6746 +1 1 0.480 0.480 -82.288 0.998 0.936 130.377 C14H14N2O4 [M + H]+ C14H15N2O4+ KPVXYUHTUQEQNN InChI=1S/C14H14N2O4/c17-13(6-5-11-3-1-7-19-11)16-10-14(18)15-9-12-4-2-8-20-12/h1-8H,9-10H2,(H,15,18)(H,16,17) (E)-3-(furan-2-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide C1=COC(=C1)CNC(=O)CNC(=O)C=CC2=CC=CO2 0.700 9079077 PUBCHEM:(9079077) 2 275.103 599 9.987 731129762373690336 731117825795447214 6747 +1 1 0.957 0.957 -4.844 1.000 0.500 157.999 C24H30O8 [M + H3N + H]+ C24H34NO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 464.229 599 9.987 731129822754891591 731117825837390258 6748 +1 1 0.195 0.195 -313.745 1.000 1.000 125.709 C34H38N2O10 [M + H]+ C34H39N2O10+ ACSFIAACPMCYMR InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3 1-[3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O 2.900 14782642 COCONUT:(CNP0189294);SUPERNATURAL:(SN0002058);PUBCHEM:(14782642);LOTUS:(Q111255248 Q104085080 Q104909265);PUBMED:(null) 271581250 635.261 599 9.987 731129824432613220 731117825883527606 6749 +1 1 0.008 0.008 -485.662 1.000 0.998 138.711 C29H31NO9 [M + H]+ C29H32NO9+ ZRHSUECVJCDPQJ InChI=1S/C29H31NO9/c1-34-24-10-17-6-7-30(15-19(17)12-25(24)35-2)16-20-13-22(31)28(33)29(39-20)21(14-27(32)36-3)18-4-5-23-26(11-18)38-9-8-37-23/h4-5,10-13,21,33H,6-9,14-16H2,1-3H3 methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-3-hydroxy-4-oxo-4H-pyran-2-yl}propanoate COC1=C(C=C2CN(CCC2=C1)CC3=CC(=O)C(=C(O3)C(CC(=O)OC)C4=CC5=C(C=C4)OCCO5)O)OC 2.600 125123380;125123381;121542015 COCONUT:(CNP0410839);SUPERNATURAL:(SN0478207);PUBCHEM:(125123380 125123381 121542015) 3145730 538.208 599 9.988 731129813338678948 731117825921276346 6750 +1 1 0.959 0.959 -5.353 1.000 1.000 197.782 C24H30O8 [M + H]+ C24H31O8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 447.202 599 9.989 731129706702692800 731117825967413694 6751 +1 2 0.049 0.064 -312.179 0.142 0.075 17.382 C20H27NO12 [M + H]+ C20H28NO12+ RJPLGQRRNXUSQI InChI=1S/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2 Proteacin C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O -2.700 4479455;160644473;162972930;162972931;162972932;162972933;656521;185504 COCONUT:(CNP0244596);CHEBI:(8525);SUPERNATURAL:(SN0327204);KEGG:(C08339);PUBCHEM:(4479455 160644473 162972930 162972931 162972932 162972933 656521 185504);DSSTox:(DTXSID80945324);LOTUS:(Q27108099);KNAPSACK:(RJPLGQRRNXUSQI-UHFFFAOYSA-N) 137710534962 474.162 599 9.989 731129663920791599 731117826005162434 6752 +1 1 0.565 0.565 -146.586 1.000 0.993 51.140 C14H17NO2 [M + H]+ C14H18NO2+ RQGMGBHZMJFENP InChI=1S/C14H17NO2/c1-12(11-15-7-9-17-10-8-15)14(16)13-5-3-2-4-6-13/h2-6H,1,7-11H2 2-[(Morpholin-4-yl)methyl]-1-phenylprop-2-en-1-one C=C(CN1CCOCC1)C(=O)C2=CC=CC=C2 1.700 341039 BloodExposome:(341039);PUBCHEM:(341039);DSSTox:(DTXSID30321255);PUBMED:(null) 137443147842 232.134 599 9.989 731129778299462841 731117826042911174 6753 +1 5 0.195 0.195 -118.706 0.055 0.051 6.585 C15H12N4O [M + Na]+ C15H12N4NaO+ KZRJWTXLLXLCAQ InChI=1S/C15H12N4O/c20-15(17-14-8-4-5-9-16-14)13-10-12(18-19-13)11-6-2-1-3-7-11/h1-10H,(H,18,19)(H,16,17,20) 1H-Pyrazole-3-carboxamide, 5-phenyl-N-2-pyridinyl- C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NC3=CC=CC=N3 2.300 1859668 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(1859668);DSSTox:(DTXSID60156537);PUBMED 137506062402 287.090 599 9.990 731129668341588077 731117826118408654 6755 +1 1 0.021 0.024 -293.138 1.000 1.000 61.618 C29H28O7 [M + Na]+ C29H28NaO7+ POXCDQNGAHXIEU InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 6.600 1757893;3680577 COCONUT:(CNP0378958);SUPERNATURAL:(SN0291299);PUBCHEM:(1757893 3680577) 3145730 511.173 599 9.990 731129711387730436 731117826080659914 6754 +1 1 0.117 0.131 -341.706 1.000 1.000 181.344 C24H31NO4 [M + H]+ C24H32NO4+ NCVXEYAKRVJMTQ InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3 1-(3,4-Diethoxybenzyl)-6,7-diethoxy-3,4-dihydroisoquinoline CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OCC)OCC)OCC 4.600 21246588;13492 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0243791);BloodExposome:(13492);PUBCHEM:(21246588 13492);DSSTox:(DTXSID00919961);PUBMED:(null) 137459925066 398.233 599 9.990 731129842224851043 731117826156157394 6756 +1 1 0.154 0.154 -64.486 1.000 0.333 187.266 C12H12O3 [M + H]+ C12H13O3+ XYWHKNHPARQMKD InChI=1S/C12H12O3/c1-3-15-8-10-5-4-6-11(7-10)9(2)12(13)14/h3-7H,1-2,8H2,(H,13,14) 2-[3-(Ethenoxymethyl)phenyl]prop-2-enoic acid C=COCC1=CC(=CC=C1)C(=C)C(=O)O 2.400 141293888 PUBCHEM:(141293888) 2 205.086 599 9.991 731129782384715022 731117826193906134 6757 +1 1 0.011 0.011 -351.696 1.000 1.000 50.819 C17H23NO5 [M + H]+ C17H24NO5+ ZEPJNLWGHDFZAU InChI=1S/C17H23NO5/c1-10(2)14-7-6-11(3)15(16(14)23-13(5)20)17(21)18-8-9-22-12(4)19/h6-7,10H,8-9H2,1-5H3,(H,18,21) p-CYMENE-2-CARBOXAMIDE, 3-HYDROXY-N-(2-HYDROXYETHYL)-, DIACETATE CC1=C(C(=C(C=C1)C(C)C)OC(=O)C)C(=O)NCCOC(=O)C 2.300 19780 TeroMol:(TKC069586);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(19780);DSSTox:(DTXSID80192230) 137514450946 322.166 599 9.991 731129825741236123 731117826231654874 6758 +1 1 0.747 0.747 -99.383 1.000 1.000 153.288 C14H16O5 [M + H]+ C14H17O5+ PKDNRNGILXMLIA InChI=1S/C14H16O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5-7H,1-4H3,(H,15,16) Infectopyrone CC1=C(C=C(OC1=O)C(=CC(=CC(=O)O)C)C)OC 2.700 101379192;74192695;23846554;11043633 COCONUT:(CNP0144072);SUPERNATURAL:(SN0287576);PUBCHEM:(101379192 74192695 23846554 11043633);DSSTox:(DTXSID901017506);LOTUS:(Q77420309 Q104194928 Q77386267) 137710534658 265.107 600 9.992 731129696846078366 731117826307152354 6760 +1 1 0.064 0.064 -195.782 1.000 1.000 184.295 C27H22O6 [M + H]+ C27H23O6+ TWWZIQPFPUBQKO InChI=1S/C27H22O6/c1-17-26(19-10-13-22(30-2)24(15-19)31-3)27(29)21-12-11-20(16-23(21)32-17)33-25(28)14-9-18-7-5-4-6-8-18/h4-16H,1-3H3 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 3-phenylprop-2-enoate CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C=CC3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC 5.300 1522945;1522946 COCONUT:(CNP0210318);SUPERNATURAL:(SN0362217);PUBCHEM:(1522945 1522946) 3145730 443.149 600 9.992 731129968603425768 731117826349095398 6761 +1 1 0.354 0.466 -131.948 1.000 0.333 83.030 C12H16O5 [M + C2H3N + H]+ C14H20NO5+ ZCYXGVJUZBKJAI InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14) 3-(3,4,5-Trihydroxyphenyl)Propanoic Acid; Tri-Me Ether COC1=CC(=CC(=C1OC)OC)CCC(=O)O 1.892 6922778;64860 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0423577);NORMAN:(NS00027824);HMDB:(HMDB0030254);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(58962 583580);SUPERNATURAL:(SN0467069);PUBCHEM:(6922778 64860);DSSTox:(DTXSID60179842);LOTUS:(Q27225779);GNPS:(CCMSLIB00000846607);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137828241514 282.134 600 9.992 731129674398163140 731117826424592878 6763 +1 1 0.048 0.048 -96.019 1.000 0.500 236.151 C12H14O4 [M + H]+ C12H15O4+ SXPCMUCUZSVRMB InChI=1S/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h3-10H,1-2H2,(H,13,14)(H,15,16) (2E,4E,8E,10E)-dodecatetraenedioic acid C(CC=CC=CC(=O)O)C=CC=CC(=O)O 2.100 9543653;85034031 CHEBI:(73715);LIPIDMAPS:(LMFA01170008);SUPERNATURAL:(SN0358028);PUBCHEM:(9543653 85034031);LOTUS:(Q27144065) 2416967714 223.097 600 9.993 731129678877679853 731117826462341618 6764 +1 1 0.378 0.378 -153.192 0.826 0.900 48.133 C12H22FN5O2 [M + Na]+ C12H22FN5NaO2+ LVFZIEPKWZSLMN InChI=1S/C12H22FN5O2/c1-3-19-7-5-18(6-8-20-4-2)11-10(13)9-15-12(16-11)17-14/h9H,3-8,14H2,1-2H3,(H,15,16,17) N,N-bis(2-ethoxyethyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine CCOCCN(CCOCC)C1=NC(=NC=C1F)NN 0.800 82966197 PUBCHEM:(82966197) 2 310.165 600 9.994 731129671558619286 731117826504284662 6765 +1 5 -Infinity -Infinity -159.862 0.015 0.018 8.834 C7H16N6O3S [M + K]+ C7H16KN6O3S+ WHFAPKTZKCGSMK InChI=1S/C7H16N6O3S/c1-6(7-8-11-12-9-7)10-17(15,16)13(2)4-3-5-14/h6,10,14H,3-5H2,1-2H3,(H,8,9,11,12) 5-[1-[[3-hydroxypropyl(methyl)sulfamoyl]amino]ethyl]-2H-tetrazole CC(C1=NNN=N1)NS(=O)(=O)N(C)CCCO -1.600 105976679 PUBCHEM:(105976679) 2 303.064 600 9.994 731129673420890288 731117826542033402 6766 +1 1 0.086 0.087 -259.406 1.000 1.000 181.519 C29H28O7 [M + H]+ C29H29O7+ POXCDQNGAHXIEU InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 6.600 1757893;3680577 COCONUT:(CNP0378958);SUPERNATURAL:(SN0291299);PUBCHEM:(1757893 3680577) 3145730 489.191 600 9.995 731129708745318893 731117826579782142 6767 +1 1 0.093 0.093 -94.108 1.000 0.958 112.092 C12H11O3 [M + H]+ C12H12O3+ ZTWSOZBGGRUULU InChI=1S/C12H11O3/c1-9(8-11(13)15-2)12(14)10-6-4-3-5-7-10/h3-7H,1-2H3 CC(=C=C([O])OC)C(=O)C1=CC=CC=C1 1.600 101135707 PUBCHEM:(101135707) 2 204.078 600 9.996 731129815066732223 731117826621725186 6768 +1 1 0.066 0.088 -375.549 0.816 0.728 123.650 C24H30Cl2N4O4 [M + K]+ C24H30Cl2KN4O4+ LHXFIZLNBSIVPU InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-8-6-16(9-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-17-5-7-19(25)20(26)10-17/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32) 1-(3,4-dichlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea CC1CNC(COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(CC1OC)C)C 3.700 54633176;54633171;54633172;54633173;54633174;54633175;54633177 CHEBI:(104296 104278 104318 104270 104302 104319 104550);PUBCHEM:(54633176 54633171 54633172 54633173 54633174 54633175 54633177) 34 547.127 600 9.996 731129993802804469 731117826659473926 6769 +1 1 0.119 0.119 -150.366 1.000 1.000 228.093 C16H27NO3 [M + H]+ C16H28NO3+ AYCZOUBALGLLFN InChI=1S/C16H27NO3/c1-13(2)12-17-16(20)9-7-5-4-6-8-15(19)11-10-14(3)18/h4-5,7,9-11,13-15,18-19H,6,8,12H2,1-3H3,(H,17,20) Dodeca-2E,4E,9E-Triene-8,11-Dihydroxic Acid Isobutylamide CC(C)CNC(=O)C=CC=CCCC(C=CC(C)O)O 2.000 163071405 COCONUT:(CNP0366513);SUPERNATURAL:(SN0018506);PUBCHEM:(163071405);LOTUS:(Q104920980) 271581186 282.207 600 9.996 731129673567690936 731117826734971402 6770 +1 1 -Infinity -Infinity -567.607 1.000 0.938 130.390 C20H21O6 [M + H]+ C20H22O6+ NDRLMNYWFMSQPJ InChI=1S/C20H21O6/c1-21-14-6-4-13(5-7-14)18-12-20(24-8-9-25-20)19-16(23-3)10-15(22-2)11-17(19)26-18/h4-7,10,18H,8-9,12H2,1-3H3 COC1=CC=C(C=C1)C2CC3(C4=C(C=C([C]=C4O2)OC)OC)OCCO3 2.700 101672181 PUBCHEM:(101672181) 2 358.142 600 9.998 731129679796232445 731117826848217618 6773 +1 1 0.108 0.108 -149.406 1.000 0.500 162.990 C15H18O5 [M + H]+ C15H19O5+ PLUIEWJYNOITTG InChI=1S/C15H18O5/c1-17-13-7-10(8-14(18-2)15(13)19-3)12(16)9-11-5-4-6-20-11/h4-8,12,16H,9H2,1-3H3 1-(3,4,5-Trimethoxyphenyl)-2-(2-furyl)ethanol COC1=CC(=CC(=C1OC)OC)C(CC2=CC=CO2)O 2.000 83171895 PUBCHEM:(83171895) 2 279.123 600 9.998 731129711664554511 731117826894354966 6775 +1 1 0.089 0.089 -156.406 1.000 0.333 129.601 C14H14O3 [M + H]+ C14H15O3+ CWBNOQSQEHMTNZ InChI=1S/C14H14O3/c1-4-7-16-12-6-5-11-9(2)8-13(15)17-14(11)10(12)3/h4-6,8H,1,7H2,2-3H3 4,8-dimethyl-7-(prop-2-en-1-yloxy)-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2C)OCC=C 2.800 96225 COCONUT:(CNP0360394);SUPERNATURAL:(SN0057147);PUBCHEM:(96225);DSSTox:(DTXSID00884024) 137442099202 231.102 600 9.999 731133125345691144 731117826932103706 6776 +1 1 0.958 0.958 -7.326 1.000 1.000 197.286 C24H30O8 [M - H2O + H]+ C24H29O7+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 429.191 600 9.999 731129682040185108 731117826974046750 6777 +1 1 0.108 0.132 -297.960 1.000 0.997 109.151 C26H27NO9 [M + H]+ C26H28NO9+ IVTIJSPMQMJSEQ InChI=1S/C26H27NO9/c1-10-22(30)15(27)7-18(35-10)36-17-9-26(34,11(2)28)8-12-6-14-21(24(32)19(12)17)25(33)20-13(23(14)31)4-3-5-16(20)29/h3-6,10,15,17-18,22,29-30,32,34H,7-9,27H2,1-2H3 4-O-Demethyl-11-Deoxydaunorubicin CC1C(C(CC(O1)OC2CC(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)(C(=O)C)O)N)O 0.799 163056110;85142297;139589324;10435967;90658799 COCONUT:(CNP0342149);METACYC:(CPD-15792);SUPERNATURAL:(SN0156551);PUBCHEM:(163056110 85142297 139589324 10435967 90658799);LOTUS:(Q105121285);PUBMED:(null) 271583298 498.177 600 9.999 731133159713818251 731117827011795490 6778 +1 2 0.098 0.098 -335.325 0.209 0.410 27.400 C20H26F3N5O [M + Na]+ C20H26F3N5NaO+ TWYUPZIQFNEHLH InChI=1S/C20H26F3N5O/c1-12(2)28-18(13-3-5-27(6-4-13)15-10-29-11-15)8-17(26-28)14-7-16(20(21,22)23)19(24)25-9-14/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H2,24,25) 5-{5-[1-(Oxetan-3-Yl)piperidin-4-Yl]-1-(Propan-2-Yl)-1h-Pyrazol-3-Yl}-3-(Trifluoromethyl)pyridin-2-Amine CC(C)N1C(=CC(=N1)C2=CC(=C(N=C2)N)C(F)(F)F)C3CCN(CC3)C4COC4 2.400 78318990 PUBCHEMANNOTATIONBIO;PUBCHEM:(78318990);PUBMED 16777282 432.200 600 9.999 731129686033162550 731117827049544230 6779 +1 1 0.321 0.321 -179.100 1.000 1.000 143.764 C23H26O6 [M + H]+ C23H27O6+ VTSHXSCHTZKOSN InChI=1S/C23H26O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h7,9-10,13H,8,11H2,1-6H3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C=C1C)OC)OC)OC)OC)OCO3 4.600 23259871 PUBCHEM:(23259871) 2 399.181 600 10.000 731129708531409378 731117827087292970 6780 +1 1 0.038 0.038 -150.399 1.000 0.333 125.964 C15H16O4 [M + H]+ C15H17O4+ AEFRTTIJROBNDZ InChI=1S/C15H16O4/c1-11(16)8-6-4-5-7-9-13-12(2)14(18-3)10-15(17)19-13/h4-10H,1-3H3 Citreopyrone D CC1=C(OC(=O)C=C1OC)C=CC=CC=CC(=O)C 1.800 85248236;10730038 COCONUT:(CNP0210424);SUPERNATURAL:(SN0003241);PUBCHEM:(85248236 10730038);LOTUS:(Q77371829 Q103816039) 271581186 261.112 600 10.000 731129717171675728 731117827246676526 6781 +1 1 0.152 0.152 -187.004 1.000 0.333 141.267 C24H26O6 [M + H]+ C24H27O6+ RJNWIKZTUCDSTR InChI=1S/C24H26O6/c1-14(2)7-8-15-19(26-3)10-9-16-23(25)18(13-30-24(15)16)17-11-21(28-5)22(29-6)12-20(17)27-4/h7,9-13H,8H2,1-6H3 Prebarbigerone CC(=CCC1=C(C=CC2=C1OC=C(C2=O)C3=CC(=C(C=C3OC)OC)OC)OC)C 5.000 14730816 COCONUT:(CNP0153108);LIPIDMAPS:(LMPK12050072);SUPERNATURAL:(SN0327153);PUBCHEM:(14730816);LOTUS:(Q105237631);KNAPSACK:(RJNWIKZTUCDSTR-UHFFFAOYSA-N) 2419064850 411.181 600 10.000 731129689938059618 731117827288619570 6782 +1 1 0.492 0.492 -111.567 1.000 0.500 155.183 C14H16O4 [M + H]+ C14H17O4+ KDLIYXYCQGGYNO InChI=1S/C14H16O4/c1-15-10-5-9-6-11(16-2)8-13(18-4)14(9)12(7-10)17-3/h5-8H,1-4H3 1,3,6,8-Tetramethoxynaphthalene COC1=CC(=C2C(=C1)C=C(C=C2OC)OC)OC 3.100 11694463 PUBCHEM:(11694463);DSSTox:(DTXSID90470738);LOTUS:(Q82298900) 137707388930 249.112 600 10.000 731129694371438989 731117827326368310 6783 +1 1 0.130 0.130 -242.679 1.000 0.997 68.208 C15H19NO2 [M + H]+ C15H20NO2+ ICMXQLGIFUXUMR InChI=1S/C15H19NO2/c1-18-14-8-5-13(6-9-14)7-10-15(17)16-11-3-2-4-12-16/h5-10H,2-4,11-12H2,1H3 (Z)-3-(4-methoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one COC1=CC=C(C=C1)C=CC(=O)N2CCCCC2 2.989 762398;780754;1678131 SUPERNATURAL:(SN0141949);PUBCHEM:(762398 780754 1678131);DSSTox:(DTXSID90354029);PUBMED:(null) 137440002114 246.149 600 10.001 731129746401780533 731117827406060094 6785 +1 1 0.065 0.107 -315.562 1.000 0.951 82.516 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.261 600 10.002 731129787275273619 731117827443808834 6786 +1 1 0.031 0.031 -552.023 1.000 1.000 130.426 C33H38N2O7 [M + H]+ C33H39N2O7+ PUZGZFDZPYTBGL InChI=1S/C33H38N2O7/c36-29(20-25(18-23-10-4-1-5-11-23)34-31(37)22-40-26-14-8-3-9-15-26)28(19-24-12-6-2-7-13-24)35-33(38)42-30-21-41-32-27(30)16-17-39-32/h1-15,25,27-30,32,36H,16-22H2,(H,34,37)(H,35,38) [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-3-hydroxy-5-[(2-phenoxyacetyl)amino]-1,6-diphenylhexan-2-yl]carbamate C1COC2C1C(CO2)OC(=O)NC(CC3=CC=CC=C3)C(CC(CC4=CC=CC=C4)NC(=O)COC5=CC=CC=C5)O 4.800 5742970;44346730 BloodExposome:(5742970);PUBCHEM:(5742970 44346730);PUBMED:(null) 4194370 575.276 600 10.002 731129732610908850 731117827485751878 6787 +1 5 0.188 0.188 -226.147 0.037 0.119 19.119 C34H45NO12 [M + K]+ C34H45KNO12+ JSXUPPPZNVPLFP InChI=1S/C34H45NO12/c1-16(36)45-20-12-21(42-4)33-19-13-32(40)28(46-30(39)18-10-8-7-9-11-18)22(19)34(47-17(2)37,27(38)29(32)44-6)23-24(43-5)25(33)31(20,15-41-3)14-35-26(23)33/h7-11,19-29,35,38,40H,12-15H2,1-6H3 n-deethyl-3-acetylaconitine CC(=O)OC1CC(C23C4CC5(C(C4C(C6C2NCC1(C3C6OC)COC)(C(C5OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)OC 0.000 163140891;132508514 COCONUT:(CNP0452144);SUPERNATURAL:(SN0174361);PUBCHEM:(163140891 132508514) 3145730 698.259 600 10.003 731133164088477381 731117827523500618 6788 +1 1 0.016 0.016 -357.006 1.000 0.914 79.076 C15H17NO3 [M + Na]+ C15H17NNaO3+ RMIQGRJJCNFRRU InChI=1S/C15H17NO3/c17-14-8-12-6-7-13(9-14)16(12)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2 benzyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate C1CC2CC(=O)CC1N2C(=O)OCC3=CC=CC=C3 1.700 14682535;91663906;98042898;98042900;10890604 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(14682535 91663906 98042898 98042900 10890604);DSSTox:(DTXSID80926890) 137506062338 282.111 600 10.004 731129747823649600 731117827561249358 6789 +1 1 0.280 0.280 -411.229 1.000 1.000 97.522 C26H32N2O5 [M + H]+ C26H33N2O5+ AYDIMHHOFJKSEM InChI=1S/C26H32N2O5/c1-14-17(6-7-21(29)28-10-8-16(9-11-28)24(27)30)25(31)33-23-15(2)22-19(12-18(14)23)20(13-32-22)26(3,4)5/h12-13,16H,6-11H2,1-5H3,(H2,27,30) 1-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxamide CC1=C(C(=O)OC2=C(C3=C(C=C12)C(=CO3)C(C)(C)C)C)CCC(=O)N4CCC(CC4)C(=O)N 3.300 1772327 COCONUT:(CNP0142616);SUPERNATURAL:(SN0018518);PUBCHEM:(1772327) 3145730 453.239 600 10.005 731129707713520086 731117827598998098 6790 +1 1 0.990 0.990 -25.329 1.000 0.898 64.947 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.129 600 10.005 731129701912797609 731117827636746838 6791 +1 2 0.033 0.033 -371.465 0.024 0.556 9.959 C17H21N5O8 [M + H]+ C17H22N5O8+ JJUQKQGYGMRGLQ InChI=1S/C17H21N5O8/c1-28-16-11(25)9(23)10(24)12(30-16)15(27)29-7-3-2-6(4-7)22-5-19-8-13(22)20-17(18)21-14(8)26/h2-3,5-7,9-12,16,23-25H,4H2,1H3,(H3,18,20,21,26) [4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl] 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate COC1C(C(C(C(O1)C(=O)OC2CC(C=C2)N3C=NC4=C3N=C(NC4=O)N)O)O)O -2.100 137092584;135625354 MESH:(135625354);PUBCHEM:(137092584 135625354);DSSTox:(DTXSID20927427);PUBMED 137438953542 424.146 600 10.006 731129704471323060 731117827674495578 6792 +1 5 0.036 0.036 -288.119 0.018 0.052 16.461 C24H25ClN6O7 [M + H]+ C24H26ClN6O7+ OYYDVNSCCLYQCK InChI=1S/C24H25ClN6O7/c1-5-30(7-6-23(34)38-13-14(2)32)21-10-19(27-15(3)33)20(11-22(21)37-4)28-29-24-16(12-26)8-17(31(35)36)9-18(24)25/h8-11H,5-7,13H2,1-4H3,(H,27,33) 2-oxopropyl 3-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-N-ethyl-2-methoxyanilino]propanoate CCN(CCC(=O)OCC(=O)C)C1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])C#N)OC 3.100 118402196 PUBCHEM:(118402196) 2 545.156 600 10.006 731129743641928444 731117827716438622 6793 +1 1 0.151 0.151 -301.648 1.000 1.000 70.021 C32H34N2O6 [M + H]+ C32H35N2O6+ IEIIDTPGDULIBF InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2 Chabamide G C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 4.500 102480094;162945749;162945750 COCONUT:(CNP0216231);SUPERNATURAL:(SN0143350);PUBCHEM:(102480094 162945749 162945750);LOTUS:(Q105111785) 271581186 543.250 600 10.008 731129717918261860 731117827754187362 6794 +1 1 0.045 0.050 -132.552 1.000 0.993 78.805 C13H11NO2 [M + H]+ C13H12NO2+ CHBGIQHEGBKNGA InChI=1S/C13H11NO2/c15-12-7-3-1-5-10(12)9-14-11-6-2-4-8-13(11)16/h1-9,15-16H C1=CC=C(C(=C1)C=NC2=CC=CC=C2O)O 2.659 136798454;74479 COCONUT:(CNP0440950);NORMAN:(NS00046862);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0045571);MESH:(74479);PUBCHEM:(136798454 74479);DSSTox:(DTXSID0061953);PUBMED:(null) 137509470278 214.087 601 10.009 731129816014644949 731117827791936102 6795 +1 4 0.017 0.036 -261.566 0.018 0.001 20.093 C19H15FN2O4 [M + K]+ C19H15FKN2O4+ INNBZMKLCUUDIQ InChI=1S/C19H15FN2O4/c20-14-4-6-15(7-5-14)21-19(23)11-9-17-8-10-18(26-17)13-2-1-3-16(12-13)22(24)25/h1-8,10,12H,9,11H2,(H,21,23) N-(4-fluorophenyl)-3-[5-(3-nitrophenyl)-2-furyl]propanamide C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)CCC(=O)NC3=CC=C(C=C3)F 3.700 24208995 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(24208995) 67108866 393.066 601 10.010 731129855554349250 731117827833879146 6796 +1 1 0.869 0.869 -34.312 1.000 1.000 259.954 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 601 10.011 731129737476301513 731117827955513974 6799 +1 1 0.723 0.723 -57.400 1.000 1.000 269.602 C18H16O4 [M + H]+ C18H17O4+ MOBDZHABRVPJCH InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3 6-ethoxy-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-2-one CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)O 3.400 688788 COCONUT:(CNP0055742);PUBCHEM:(688788) 2097154 297.113 601 10.011 731129762679874539 731117827993262714 6800 +1 1 0.038 0.038 -242.336 1.000 0.793 142.408 C15H17NO3 [M + H]+ C15H18NO3+ UKDGMCVWUBALEW InChI=1S/C15H17NO3/c17-14-6-12-8-16(9-13(12)7-14)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2 benzyl (3aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate C1C2CN(CC2CC1=O)C(=O)OCC3=CC=CC=C3 1.400 86330775;86330776;86330777;117985605;57348613 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(86330775 86330776 86330777 117985605 57348613);DSSTox:(DTXSID50721672) 137506062338 260.128 601 10.012 731129739049165535 731117828035205758 6801 +1 1 0.125 0.192 -247.470 0.635 0.128 141.904 C22H24O7 [M + Na]+ C22H24NaO7+ KABWBZPKOUBJEB InChI=1S/C22H24O7/c1-11-7-8-15(28-14(4)23)12(2)10-17-19(13(3)22(26)29-17)21(25)18(11)20(24)16-6-5-9-27-16/h5-7,9-10,15,17-19,21,25H,3,8H2,1-2,4H3 5-(furan-2-carbonyl)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-9-yl acetate CC1=CCC(C(=CC2C(C(C1C(=O)C3=CC=CO3)O)C(=C)C(=O)O2)C)OC(=O)C 2.300 162992063;162992064 COCONUT:(CNP0265085);TeroMol:(TKC184721);SUPERNATURAL:(SN0180032);PUBCHEM:(162992063 162992064) 11534338 423.142 601 10.013 731129713258390059 731117828114897542 6803 +1 1 0.739 0.739 -78.915 1.000 0.500 98.774 C22H24O7 [M + H3N + H]+ C22H28NO7+ RIFBQSYJCBHCGJ InChI=1S/C22H24O7/c1-24-17-5-4-13(8-18(17)25-2)7-16-15(11-27-22(16)23)6-14-9-19(26-3)21-20(10-14)28-12-29-21/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3 3-[(3,4-dimethoxyphenyl)methyl]-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC4=C(C(=C3)OC)OCO4)OC 3.800 51694380;51694381;51694382;51694383;45783174 COCONUT:(CNP0062658);SUPERNATURAL:(SN0326059);PUBCHEM:(51694380 51694381 51694382 51694383 45783174);PUBMED:(null) 3145794 418.187 601 10.013 731129778416903365 731117828072954498 6802 +1 1 0.082 0.137 -279.468 1.000 1.000 133.462 C20H23NO4 [M + H]+ C20H24NO4+ MFPSOYWOZQIKMB InChI=1S/C20H23NO4/c1-23-18-9-13-6-16-15-10-20(25-3)19(24-2)8-12(15)4-5-21(16)11-14(13)7-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3 COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)O)OC)OC 2.900 163147833;163147834;163147835;163147836;101503693;101503692;46185066;12285112 COCONUT:(CNP0456494 CNP0456495);SUPERNATURAL:(SN0224353);PUBCHEM:(163147833 163147834 163147835 163147836 101503693 101503692 46185066 12285112) 3145730 342.170 601 10.013 731129727426749062 731117828148451978 6804 +1 1 0.316 0.369 -133.691 1.000 1.000 134.041 C13H14O3 [M + H]+ C13H15O3+ WYZRFRHDHZZWIH InChI=1S/C13H14O3/c1-14-11-8-12(15-2)13(16-3)10-7-5-4-6-9(10)11/h4-8H,1-3H3 1,2,4-trimethoxynaphthalene COC1=CC(=C(C2=CC=CC=C21)OC)OC 3.100 6431119 COCONUT:(CNP0330800);SUPERNATURAL:(SN0423819);PUBCHEM:(6431119);DSSTox:(DTXSID50424030);LOTUS:(Q82236436);KNAPSACK:(WYZRFRHDHZZWIH-UHFFFAOYSA-N) 137710534674 219.102 601 10.015 731129817843361535 731117828190395022 6805 +1 2 0.055 0.055 -223.112 0.391 0.448 10.044 C25H27N5O3 [M + H]+ C25H28N5O3+ PJBLPKVTZPTMNJ InChI=1S/C25H27N5O3/c31-25(29-10-1-2-11-29)24-20-16-28(14-19-3-4-22-23(13-19)33-17-32-22)12-7-21(20)30(27-24)15-18-5-8-26-9-6-18/h3-6,8-9,13H,1-2,7,10-12,14-17H2 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine C1CCN(C1)C(=O)C2=NN(C3=C2CN(CC3)CC4=CC5=C(C=C4)OCO5)CC6=CC=NC=C6 2.300 26137904 PUBCHEM:(26137904) 2 446.218 601 10.016 731129710498537977 731117828228143762 6806 +1 1 0.087 0.093 -462.380 1.000 0.998 38.597 C29H30N2O5 [M + H]+ C29H31N2O5+ VAZXOAQKSHWHQJ InChI=1S/C29H30N2O5/c1-20(2)24-13-10-21(3)16-26(24)35-19-28(32)31-30-18-23-11-14-25(27(17-23)34-4)36-29(33)15-12-22-8-6-5-7-9-22/h5-18,20H,19H2,1-4H3,(H,31,32) [2-Methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate CC1=CC(=C(C=C1)C(C)C)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C=CC3=CC=CC=C3)OC 6.200 4201043;9652877;6034953 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4201043 9652877 6034953) 67108866 487.223 601 10.019 731129714147582528 731117828265892502 6807 +1 1 0.031 0.063 -294.441 1.000 1.000 58.527 C24H42N2O2 [M + H]+ C24H43N2O2+ WBVOPPNHGZQOGS InChI=1S/C24H42N2O2/c1-4-5-6-7-8-9-11-21(14-13-20(2)3)15-16-22(17-18-24(27)28)26-23-12-10-19-25-23/h10,12,17-22,25-26H,4-9,11,13-16H2,1-3H3,(H,27,28) 7-(3-methylbutyl)-4-[(1H-pyrrol-2-yl)amino]pentadec-2-enoic acid CCCCCCCCC(CCC(C)C)CCC(C=CC(=O)O)NC1=CC=CN1 8.600 162794522;162794524 COCONUT:(CNP0108870);SUPERNATURAL:(SN0406100);PUBCHEM:(162794522 162794524) 3145730 391.333 601 10.021 731129713967227445 731117828303641242 6808 +1 1 0.577 0.577 -197.273 1.000 1.000 225.286 C16H23NO3 [M + H]+ C16H24NO3+ IZWZNPPBYXCZDU InChI=1S/C16H23NO3/c1-10-6-5-7-11(2)14(18)8-13-12(3)15(19)17-16(13,9-10)20-4/h6,11H,5,7-9H2,1-4H3,(H,17,19) CC1CCC=C(CC2(C(=C(C(=O)N2)C)CC1=O)OC)C 2.282 TeroMol:(TKC209579) 8388608 278.176 601 10.023 731129753951527806 731117828345584286 6809 +1 1 0.236 0.236 -170.105 1.000 0.989 102.846 C17H21NO3S [M + H]+ C17H22NO3S+ SQOANZZRICLMIU InChI=1S/C17H21NO3S/c19-17(18-8-2-3-9-18)12-22-10-4-1-5-14-6-7-15-16(11-14)21-13-20-15/h1,4,6-7,11H,2-3,5,8-10,12-13H2 1-Pyrrolizino-2-[[4-(1,3-benzodioxole-5-yl)-2-butenyl]thio]ethanone C1CCN(C1)C(=O)CSCC=CCC2=CC3=C(C=C2)OCO3 3.100 101734663 PUBCHEM:(101734663) 2 320.132 602 10.031 731129733160362686 731117828425276070 6811 +1 1 0.576 0.733 -137.577 1.000 1.000 281.906 C20H37NO3 [M + H]+ C20H38NO3+ GBQSRUAXKWJYGA InChI=1S/C20H37NO3/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20(24)21-17-18-22/h7,9,12,15,19,22-23H,2-6,8,10-11,13-14,16-18H2,1H3,(H,21,24) (13S)-13-hydroxy-N-(2-hydroxyethyl)octadeca-9,11-dienamide CCCCCC(C=CC=CCCCCCCCC(=O)NCCO)O 4.400 100925297;90946150;49824002;44348037 LIPIDMAPS:(LMFA08040071 LMFA08040074);PUBCHEM:(100925297 90946150 49824002 44348037);PUBMED:(null) 2147483714 340.285 602 10.031 731129754391929737 731117828467219114 6812 +1 1 0.308 0.308 -273.082 1.000 0.997 99.565 C23H29NO2 [M + H]+ C23H30NO2+ GNSJLHJUKJLCHK InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25) 4-(cis-4-Menthan-8-yloxy)benzanilide CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3 6.000 134935 TeroMol:(TKC084321);BloodExposome:(134935);MESH:(134935);PUBCHEM:(134935);PUBMED:(null) 12582982 352.228 602 10.034 731129739749614314 731117828504967854 6813 +1 1 0.049 0.049 -560.556 1.000 0.839 65.711 C29H32N2O5 [M + H]+ C29H33N2O5+ MZYXQJOYFITOPV InChI=1S/C29H32N2O5/c1-18(2)36-22-11-9-20(10-12-22)24(16-27(33)35-4)28-26(32)15-19(3)31(29(28)34)14-13-21-17-30-25-8-6-5-7-23(21)25/h5-12,15,17-18,24,30,32H,13-14,16H2,1-4H3 methyl 3-{4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-[4-(propan-2-yloxy)phenyl]propanoate CC1=CC(=C(C(=O)N1CCC2=CNC3=CC=CC=C32)C(CC(=O)OC)C4=CC=C(C=C4)OC(C)C)O 4.500 124878777;124878778;110206953 COCONUT:(CNP0147244);SUPERNATURAL:(SN0239854);PUBCHEM:(124878777 124878778 110206953) 3145730 489.239 602 10.034 731129727724544657 731117828546910898 6814 +1 1 0.037 0.037 -183.625 1.000 0.276 61.352 C14H16O3 [M + H]+ C14H17O3+ SXVWISLKTAUXGO InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3 Citreoviripyrone B CC=CC=CC=CC1=C(C(=CC(=O)O1)OC)C 2.700 163054157;102193198 COCONUT:(CNP0339341);MiMeDB:(MMDBc0006577);SUPERNATURAL:(SN0358252);PUBCHEM:(163054157 102193198);LOTUS:(Q77375093 Q105263363) 1345323010 233.118 602 10.036 731129719004586608 731117828584659638 6815 +1 1 0.126 0.126 -391.356 1.000 0.998 176.688 C28H29NO7 [M + H]+ C28H30NO7+ UUOCVXYUMKAOKK InChI=1S/C28H29NO7/c1-29-26(31)22-23(16-8-6-5-7-9-16)28(17-10-12-18(33-2)13-11-17)27(32,25(22)30)24-20(35-4)14-19(34-3)15-21(24)36-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31) 2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-N-methyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide CNC(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5 2.600 154790934;9826915;9935349;163014894;163190177;85046514 COCONUT:(CNP0290523);SUPERNATURAL:(SN0380520);PUBCHEM:(154790934 9826915 9935349 163014894 163190177 85046514);LOTUS:(Q105279491 Q105279488);PUBMED:(null) 271581250 492.203 602 10.038 731129750617056073 731117828622408378 6816 +1 1 0.803 0.803 -248.004 1.000 1.000 40.008 C29H42N2O4 [M + H]+ C29H43N2O4+ VKHVHOSTRKKSBV InChI=1S/C29H42N2O4/c1-4-5-7-10-21-11-13-23(28(32)30-18-20(2)3)27(29(33)31-15-8-6-9-16-31)26(21)22-12-14-24-25(17-22)35-19-34-24/h11-14,17,20-21,23,26-27H,4-10,15-16,18-19H2,1-3H3,(H,30,32) 5-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-ene-1-carboxamide CCCCCC1C=CC(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C(=O)NCC(C)C 6.100 11397528;72831237 COCONUT:(CNP0106236);SUPERNATURAL:(SN0392599);PUBCHEM:(11397528 72831237);LOTUS:(Q105287757 Q105287758) 271581186 483.322 602 10.039 731129728953475740 731117828660157118 6817 +1 1 0.049 0.049 -448.137 1.000 1.000 135.331 C24H35NO6 [M + H]+ C24H36NO6+ VOXUPDHYBHIXPH InChI=1S/C24H35NO6/c1-11(26)31-19-17-21-24(15(29-4)6-7-22(2,10-25-21)20(19)24)13-8-12-14(28-3)9-23(17,30-5)16(13)18(12)27/h10,12-21,27H,6-9H2,1-5H3 Peregrinine CC(=O)OC1C2C3C4(C1C(CCC4OC)(C=N3)C)C5CC6C(CC2(C5C6O)OC)OC 0.400 163106323;163106324;101929537 COCONUT:(CNP0426291);SUPERNATURAL:(SN0396175);PUBCHEM:(163106323 163106324 101929537);LOTUS:(Q105290517);KNAPSACK:(VOXUPDHYBHIXPH-UHFFFAOYSA-N) 271581202 434.254 602 10.042 731129760192652213 731117828702100162 6818 +1 2 0.061 0.061 -299.195 0.336 0.110 35.796 C16H12ClN3O4 [M + H]+ C16H13ClN3O4+ BOZFSGUUCBFZQM InChI=1S/C16H12ClN3O4/c17-11-2-4-12(5-3-11)18-8-20-16(21)24-15(19-20)10-1-6-13-14(7-10)23-9-22-13/h1-7,18H,8-9H2 1,3,4-Oxadiazol-2(3H)-one, 5-(1,3-benzodioxol-5-yl)-3-(((4-chlorophenyl)amino)methyl)- C1OC2=C(O1)C=C(C=C2)C3=NN(C(=O)O3)CNC4=CC=C(C=C4)Cl 3.800 3056166 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3056166);DSSTox:(DTXSID00223691) 137506062338 346.059 603 10.042 731129753049752435 731117828739848902 6819 +1 1 0.968 0.993 -9.655 1.000 1.000 91.210 C17H19NO5 [M + H]+ C17H20NO5+ VABYUUZNAVQNPG InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 Piplartine COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O 2.100 637858;643764;442653 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030341);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(637858);SUPERNATURAL:(SN0384788);MESH:(637858);PUBCHEM:(637858 643764 442653);GNPS:(CCMSLIB00000085410);COCONUT:(CNP0375642);CHEBI:(8241 92424);KEGG:(C10166);DSSTox:(DTXSID801029762);LOTUS:(Q7197361 Q27164161 Q105282615);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(VABYUUZNAVQNPG-UHFFFAOYSA-N) 137832173950 318.134 603 10.042 731129729913971367 731117828777597642 6820 +1 1 0.363 0.363 -195.368 1.000 0.500 173.819 C22H30O7 [M + C2H3N + H]+ C24H34NO7+ SYAQUKRBBRLVBT InChI=1S/C22H30O7/c1-12(7-14-8-16(23)21(28-5)18(9-14)26-3)13(2)20(25)15-10-17(24)22(29-6)19(11-15)27-4/h8-13,20,23-25H,7H2,1-6H3 5-[1-hydroxy-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)C(C2=CC(=C(C(=C2)OC)OC)O)O 3.800 101845617;162845702 COCONUT:(CNP0106835);SUPERNATURAL:(SN0358394);PUBCHEM:(101845617 162845702);LOTUS:(Q105263449) 271581186 448.234 603 10.043 731129852345706653 731117828819540686 6821 +1 1 0.382 0.382 -123.577 1.000 0.500 172.239 C22H28O6 [M + H3N + H]+ C22H32NO6+ INGQOQQCQKLKSZ InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3 4-{2-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]propyl}-2,6-dimethoxyphenol CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC 4.800 101173826;163188160;163195114;162900785;162900786 COCONUT:(CNP0168813);SUPERNATURAL:(SN0150136);PUBCHEM:(101173826 163188160 163195114 162900785 162900786);LOTUS:(Q105116191 Q105116193) 271581186 406.223 603 10.044 731129745126712077 731117828861483730 6822 +1 1 0.294 0.294 -93.265 1.000 1.000 272.450 C12H12O4 [M + H]+ C12H13O4+ XTCNMYXZPPLLKR InChI=1S/C12H12O4/c1-8(6-13)3-9-4-10(14-2)12-11(5-9)15-7-16-12/h3-6H,7H2,1-2H3 (Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-enal CC(=CC1=CC2=C(C(=C1)OC)OCO2)C=O 2.000 116154547 PUBCHEM:(116154547) 2 221.081 603 10.045 731129752768734053 731117828936981210 6824 +1 2 0.238 0.238 -124.894 0.143 0.367 27.201 C17H14Cl2N4O [M + H]+ C17H15Cl2N4O+ MHQYMRVVSGKTNT InChI=1S/C17H14Cl2N4O/c1-11-16(17(24)20-13-5-3-2-4-6-13)21-22-23(11)10-12-7-8-14(18)15(19)9-12/h2-9H,10H2,1H3,(H,20,24) 1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide CC1=C(N=NN1CC2=CC(=C(C=C2)Cl)Cl)C(=O)NC3=CC=CC=C3 4.100 141339987 PUBCHEM:(141339987) 2 361.061 603 10.045 731129755046241172 731117828974729950 6825 +1 1 0.088 0.088 -107.270 1.000 0.306 61.159 C14H13NO [M + H]+ C14H14NO+ GVOKLKZQHPLSAN InChI=1S/C14H13NO/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,16H N-phenyl-N-(2-phenylethenyl)hydroxylamine C1=CC=C(C=C1)C=CN(C2=CC=CC=C2)O 3.500 5705205;2750879 COCONUT:(CNP0045437);PUBCHEM:(5705205 2750879) 2097154 212.107 603 10.045 731129763929777155 731117829012478690 6826 +1 1 0.061 0.093 -207.552 0.999 0.998 64.960 C12H20N2O2 [M + Na]+ C12H20N2NaO2+ LARQASBBVGBMDA InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14/h10H,4-6,8-9H2,1-3H3 tert-butyl 4-(azanylidyne(113C)methylmethyl)piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(CC1)CC#N 1.500 22248390;11172157;11368127 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(22248390 11172157 11368127);DSSTox:(DTXSID30623842) 137506062338 247.142 603 10.045 731129857504700613 731117829054421734 6827 +1 1 0.611 0.760 -50.658 1.000 1.000 237.890 C22H26O7 [M - H2O + H]+ C22H25O6+ VDZKDMJORWVROZ InChI=1S/C22H26O7/c1-11-12(2)20(14-8-17(25-4)22-18(9-14)27-10-28-22)29-19(11)13-6-15(23)21(26-5)16(7-13)24-3/h6-9,11-12,19-20,23H,10H2,1-5H3 Beilschminol A CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)O)C3=CC4=C(C(=C3)OC)OCO4)C 3.900 76166567;54671632 COCONUT:(CNP0132234);CHEBI:(69319);SUPERNATURAL:(SN0387770);PUBCHEM:(76166567 54671632);LOTUS:(Q27137661);PUBMED:(null) 271581282 385.165 603 10.047 731129786251863405 731117829171862254 6830 +1 1 0.083 0.083 -141.948 1.000 0.500 94.101 C21H24O7 [M + H]+ C21H25O7+ HYQPZSHSYQEYNQ InChI=1S/C21H24O7/c1-5-14(2)20(22)26-10-8-15(3)21(23)25-9-6-7-16-11-17(24-4)19-18(12-16)27-13-28-19/h5-8,11-12H,9-10,13H2,1-4H3 (Z)-2-Methyl-4-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-2-butenoic acid [(2E)-3-(7-methoxy-1,3-benzodioxole-5-yl)-2-propenyl] ester CC=C(C)C(=O)OCC=C(C)C(=O)OCC=CC1=CC2=C(C(=C1)OC)OCO2 3.800 101536398 SUPERNATURAL:(SN0139034);PUBCHEM:(101536398) 1048578 389.160 603 10.047 731129792698508796 731117829289302778 6833 +1 1 0.487 0.487 -82.779 1.000 1.000 124.211 C22H24O7 [M + H]+ C22H25O7+ UTPBMRNHPNUBLT InChI=1S/C22H24O7/c1-23-16-5-4-12(6-17(16)24-2)20-14-9-27-21(15(14)10-26-20)13-7-18(25-3)22-19(8-13)28-11-29-22/h4-8,14-15,20-21H,9-11H2,1-3H3 6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methoxy-2H-1,3-benzodioxole COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C(=C4)OC)OCO5)OC 2.800 154790763;124870925;124870926;124870927;51694258;51694259;100854207;100854209;24150657;26193979;26193981;26193983;26193984 COCONUT:(CNP0349065);SUPERNATURAL:(SN0379769);PUBCHEM:(154790763 124870925 124870926 124870927 51694258 51694259 100854207 100854209 24150657 26193979 26193981 26193983 26193984);GNPS:(CCMSLIB00000852316);PUBMED:(null) 3149890 401.160 603 10.047 731129797295466008 731117829406743298 6835 +1 1 0.434 0.616 -75.781 1.000 1.000 265.852 C22H28O6 [M - H2O + H]+ C22H27O5+ YTAKUZMOQQARQX InChI=1S/C22H28O6/c1-11-7-13-9-15(23)20(26-4)22(28-6)18(13)17-14(8-12(11)2)10-16(25-3)21(27-5)19(17)24/h9-12,23-24H,7-8H2,1-6H3 Rubrisandrin A CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)O)OC)OC)O 4.600 163059786;163059787;16099402;16099403;44481243 COCONUT:(CNP0348492);CHEBI:(66320);SUPERNATURAL:(SN0459480);MESH:(16099402);PUBCHEM:(163059786 163059787 16099402 16099403 44481243);LOTUS:(Q105361237 Q27134865 Q105361236 Q105361239);PUBMED:(null);KNAPSACK:(YTAKUZMOQQARQX-UHFFFAOYSA-N) 271581302 371.185 603 10.047 731129800990647878 731117829327051518 6834 +1 1 0.843 0.891 -58.392 1.000 1.000 52.274 C13H29N [M + H]+ C13H30N+ ABVVEAHYODGCLZ InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3 Tridecylamine CCCCCCCCCCCCCN 4.580 4555949;40761 NORMAN:(NS00019560);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0001434);PUBCHEM:(4555949 40761);DSSTox:(DTXSID0022199 DTXSID50173995);LOTUS:(Q27262797);PUBMED:(null) 137775808578 200.238 603 10.048 731129752902951792 731117829452880646 6837 +1 1 0.498 0.498 -189.010 1.000 1.000 78.293 C15H17NO2 [M + H]+ C15H18NO2+ DGCCLZXEXPYXMT InChI=1S/C15H17NO2/c1-18-13-4-2-11(3-5-13)10-14-15(17)12-6-8-16(14)9-7-12/h2-5,10,12H,6-9H2,1H3 1-Azabicyclo[2.2.2]octan-3-one, 2-[(4-methoxyphenyl)methylene]- COC1=CC=C(C=C1)C=C2C(=O)C3CCN2CC3 2.700 711552;711555;2732919 NORMAN:(NS00018211);CHEBI:(170054);SUPERNATURAL:(SN0064821);PUBCHEM:(711552 711555 2732919);DSSTox:(DTXSID80369743);PUBMED:(null) 137440264290 244.133 603 10.048 731129760578528192 731117829536766734 6839 +1 1 0.234 0.234 -114.635 1.000 1.000 221.144 C11H12O4 [M + H]+ C11H13O4+ YIKHDPHTFYWYJV InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3,(H,12,13) 3-(2,4-dimethoxyphenyl)prop-2-enoic acid COC1=CC(=C(C=C1)C=CC(=O)O)OC 1.790 4345726;5555146;734009;1622525;1622526;85636 COCONUT:(CNP0317440);NORMAN:(NS00043787);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(734009);SUPERNATURAL:(SN0451279);PUBCHEM:(4345726 5555146 734009 1622525 1622526 85636);DSSTox:(DTXSID501311291 DTXSID901251243);LOTUS:(Q105348874 Q105348873) 137782099970 209.081 603 10.048 731129765259371544 731117829578709778 6840 +1 1 0.213 0.260 -164.428 0.986 0.500 73.547 C20H22O5 [M + H]+ C20H23O5+ JPDORDSJPIKURD InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3 Odoratisol D CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C 3.900 53360432;58271395;102260957;102260958;102260959;10088741;25128543;10450045;13844298;13844299;13844300;13844301;11078392;11256357;11537446;11573701;122389430;158982296 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0150015);HMDB:(HMDB0030859);CHEBI:(175347);SUPERNATURAL:(SN0171481);MESH:(11078392 11573701 13844298 13844299 53360432);FooDB:(FDB018400);PUBCHEM:(53360432 58271395 102260957 102260958 102260959 10088741 25128543 10450045 13844298 13844299 13844300 13844301 11078392 11256357 11537446 11573701 122389430 158982296);DSSTox:(DTXSID001120689 DTXSID801316321);LOTUS:(Q105132675 Q104399456 Q105132673 Q105132674 Q104399509 Q105132672 Q105132669 Q105132676 Q105132670);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JPDORDSJPIKURD-UHFFFAOYSA-N) 138297737342 343.154 603 10.049 731129761409000391 731117829654207258 6842 +1 2 0.033 0.033 -182.674 0.044 0.062 39.978 C11H15BN4O2 [M + H]+ C11H16BN4O2+ LRRMJIYXTWYQMF InChI=1S/C11H15BN4O2/c17-12(18)10-7-8-9(1-2-14-11(8)15-10)16-5-3-13-4-6-16/h1-2,7,13,17-18H,3-6H2,(H,14,15) (4-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)boronic acid B(C1=CC2=C(C=CN=C2N1)N3CCNCC3)(O)O -0.140 142563287 PUBCHEM:(142563287) 2 246.140 603 10.049 731129864882481427 731117829691955998 6843 +1 1 0.109 0.109 -139.580 1.000 0.963 100.510 C13H12O3 [M + H]+ C13H13O3+ FFAODEUKHYBIKI InChI=1S/C13H12O3/c1-15-10-4-5-11-12(7-10)9(8-14)3-6-13(11)16-2/h3-8H,1-2H3 4,7-Dimethoxy-1-naphthaldehyde COC1=CC2=C(C=CC(=C2C=C1)OC)C=O 2.600 16217648 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16217648);DSSTox:(DTXSID00584471) 137506062338 217.086 603 10.049 731129757965476766 731117829729704738 6844 +1 1 0.049 0.049 -170.734 1.000 1.000 68.074 C17H16O4 [M + H]+ C17H17O4+ URPAREMBXBSUFI InChI=1S/C17H16O4/c1-20-13-8-10-17(21-2)12(11-13)7-9-16(19)14-5-3-4-6-15(14)18/h3-11,18H,1-2H3 3-(2,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC=CC=C2O 3.800 5834115;227448;54601086 COCONUT:(CNP0048607);PUBCHEM:(5834115 227448 54601086);PUBMED:(null) 2097218 285.113 603 10.049 731129761933288405 731117829767453478 6845 +1 1 0.046 0.046 -409.991 0.550 0.861 61.277 C23H27ClO8 [M + K]+ C23H27ClKO8+ QOFSCUKKFCFXNG InChI=1S/C23H27ClO8/c1-10-7-17(30-22(28)23(6,9-24)32-14(5)26)19-12(3)21(27)31-20(19)18-11(2)16(8-15(10)18)29-13(4)25/h15-20H,1-3,7-9H2,4-6H3 8-(acetyloxy)-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(acetyloxy)-3-chloro-2-methylpropanoate CC(=O)OC1CC2C(C1=C)C3C(C(CC2=C)OC(=O)C(C)(CCl)OC(=O)C)C(=C)C(=O)O3 2.200 162996546;162996547 COCONUT:(CNP0269938);TeroMol:(TKC185487);SUPERNATURAL:(SN0310775);PUBCHEM:(162996546 162996547);LOTUS:(Q105224863) 279969794 505.101 603 10.049 731129767515907107 731117829809396522 6846 +1 1 0.025 0.034 -282.926 1.000 0.061 121.403 C15H17NO2 [M + Na]+ C15H17NNaO2+ HROGQYMZWGPHIB InChI=1S/C15H17NO2/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15H,16H2,1-2H3 4,4'-Dimethoxybenzhydrylamine COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)N 2.400 4711754;350042 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4711754 350042);DSSTox:(DTXSID90325411) 137506062338 266.115 603 10.049 731129776638518436 731117829847145262 6847 +1 1 0.127 0.127 -143.992 1.000 0.842 26.281 C22H26O7 [M + Na]+ C22H26NaO7+ BKBJBGBNWACESC InChI=1S/C22H26O7/c1-6-7-14-8-16(24-3)22(17(9-14)25-4)29-13(2)20(23)15-10-18(26-5)21-19(11-15)27-12-28-21/h6,8-11,13,20,23H,1,7,12H2,2-5H3 (-)-(7R,8R)-4,5-Methylenedioxy-3,3',5'-Trimethoxy-7-Hydroxy-1'-Allyl-8-O-4'-Neolignan CC(C(C1=CC2=C(C(=C1)OC)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC 4.000 14464325;162875789;76324797 COCONUT:(CNP0140919);SUPERNATURAL:(SN0027738);PUBCHEM:(14464325 162875789 76324797);LOTUS:(Q104937481);PUBMED:(null) 271581250 425.158 603 10.050 731129770158318649 731117829935225654 6849 +1 1 0.377 0.377 -89.506 1.000 1.000 191.057 C11H14O4 [M + H]+ C11H15O4+ JFWTZKQUFCDLNG InChI=1S/C11H14O4/c1-7(12)4-8-5-9(14-2)11(13)10(6-8)15-3/h5-6,13H,4H2,1-3H3 1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one CC(=O)CC1=CC(=C(C(=C1)OC)O)OC 1.100 177043 COCONUT:(CNP0272972);SUPERNATURAL:(SN0164387);PUBCHEM:(177043);DSSTox:(DTXSID5075076);PUBMED:(null) 137442099266 211.097 603 10.050 731129781290001656 731117829893282610 6848 +1 1 0.411 0.592 -119.748 1.000 1.000 228.563 C22H26O7 [M + H]+ C22H27O7+ JRKSCKPVDJGMNY InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3 Rel-(7R8S7'S8'S)-4-Hydroxy-4'5'-Methylenedioxy-353'-Trimethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C 3.900 74317697;134950805;162911923;162911924;24796591 COCONUT:(CNP0180831);SUPERNATURAL:(SN0173213);PUBCHEM:(74317697 134950805 162911923 162911924 24796591);LOTUS:(Q105133962 Q105133963) 271581186 403.176 603 10.050 731129777729037486 731117829977168698 6850 +1 1 0.384 0.463 -117.497 1.000 0.333 218.870 C22H26O7 [M + H3N + H]+ C22H30NO7+ JRKSCKPVDJGMNY InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3 Rel-(7R8S7'S8'S)-4-Hydroxy-4'5'-Methylenedioxy-353'-Trimethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C 3.900 74317697;134950805;162911923;162911924;24796591 COCONUT:(CNP0180831);SUPERNATURAL:(SN0173213);PUBCHEM:(74317697 134950805 162911923 162911924 24796591);LOTUS:(Q105133962 Q105133963) 271581186 420.202 603 10.050 731129780371449055 731117830056860478 6851 +1 1 0.037 0.037 -310.545 1.000 1.000 20.492 C30H50N2O3 [M + H]+ C30H51N2O3+ CHUXRQXKEWOGFB InChI=1S/C30H50N2O3/c1-4-5-6-12-17-20-28(33)31-32-30(35)24(3)26-21-23(2)29(34)27(22-26)25-18-15-13-10-8-7-9-11-14-16-19-25/h21-22,24-25,34H,4-20H2,1-3H3,(H,31,33)(H,32,35) N'-[2-(3-cyclododecyl-4-hydroxy-5-methylphenyl)propanoyl]octanehydrazide CCCCCCCC(=O)NNC(=O)C(C)C1=CC(=C(C(=C1)C)O)C2CCCCCCCCCCC2 10.000 67848288 PUBCHEM:(67848288) 2 487.390 603 10.052 731129770867156086 731117830094609218 6853 +1 1 0.227 0.227 -386.788 1.000 1.000 134.111 C24H29NO6 [M + H]+ C24H30NO6+ YTSTWXPUNYOLBE InChI=1S/C24H29NO6/c1-3-29-20-12-15(9-10-18(20)26)22-21(24(28)31-13-16-6-5-11-30-16)14(2)25-17-7-4-8-19(27)23(17)22/h9-10,12,16,22,25-26H,3-8,11,13H2,1-2H3 [(2R)-oxolan-2-yl]methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate CCOC1=C(C=CC(=C1)C2C3=C(CCCC3=O)NC(=C2C(=O)OCC4CCCO4)C)O 2.800 1113335;1113336;1113337;1113338;2864984 SUPERNATURAL:(SN0460001);PUBCHEM:(1113335 1113336 1113337 1113338 2864984) 1048578 428.207 603 10.053 731129798851552814 731117830132357958 6854 +1 1 0.078 0.078 -503.462 0.956 0.253 17.541 C31H45NO9 [M + Na]+ C31H45NNaO9+ ZHCJIDZGVMOAKS InChI=1S/C31H45NO9/c1-17-7-6-8-21-16-38-27-26(32-37)19(3)11-24(31(21,27)36)28(34)39-23-12-22(13-25(33)29(5,35)14-17)41-30(15-23)10-9-18(2)20(4)40-30/h6-8,11,17-18,20,22-25,27,33,35-37H,9-10,12-16H2,1-5H3 (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21Z,24S)-10,11,24-trihydroxy-21-hydroxyimino-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one CC1CCC2(CC3CC(O2)CC(C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)(C)O)O)OC1C 2.500 9690137 PUBCHEM:(9690137) 2 598.297 603 10.053 731129782959334703 731117830170106698 6855 +1 1 0.085 0.085 -415.853 0.991 0.657 40.975 C26H33N5O5 [M + Na]+ C26H33N5NaO5+ XITJMNWLTPOVPR InChI=1S/C26H33N5O5/c1-16-13-31(25(33)18-5-6-18)17(2)15-36-22-8-7-19(29-24(32)21-12-27-9-10-28-21)11-20(22)26(34)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32) N-[(4S,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide CC1CN(C(COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(CC1OC)C)C)C(=O)C4CC4 1.300 54632233;54632239;54632249;54632327;54632449;54632525;54632528 CHEBI:(111976 112008 111892 112100 112128 111912 111871);PUBCHEM:(54632233 54632239 54632249 54632327 54632449 54632525 54632528) 34 518.237 603 10.054 731129791985477095 731117830207855438 6856 +1 3 0.113 0.113 -456.671 0.021 0.052 33.658 C29H34N6O4 [M + Na]+ C29H34N6NaO4+ UVYVJQFOXZDFLB InChI=1S/C29H34N6O4/c1-19(36)32(2)18-20-6-4-5-7-25(20)33-15-12-21(13-16-33)34-17-14-24-26(28(30)37)31-35(27(24)29(34)38)22-8-10-23(39-3)11-9-22/h4-11,21H,12-18H2,1-3H3,(H2,30,37) 1-(4-methoxyphenyl)-6-(1-{2-[(N-methylacetamido)methyl]phenyl}piperidin-4-yl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide CC(=O)N(C)CC1=CC=CC=C1N2CCC(CC2)N3CCC4=C(C3=O)N(N=C4C(=O)N)C5=CC=C(C=C5)OC 2.600 22318550 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(22318550);PUBMED:(null) 16777282 553.256 603 10.055 731129779268347093 731117830245604178 6857 +1 1 0.014 0.014 -360.658 0.766 0.759 45.876 C23H22FN5O2 [M + H]+ C23H23FN5O2+ QJZDLHWHIBNCJV InChI=1S/C23H22FN5O2/c1-27(15-17-8-4-2-5-9-17)20(30)16-29-22-19(28(13-12-24)23(29)31)14-25-21(26-22)18-10-6-3-7-11-18/h2-11,14H,12-13,15-16H2,1H3 N-benzyl-2-(7-(2-fluoroethyl)-8-oxo-2-phenyl-7H-purin-9(8H)-yl)-N-methylacetamide CN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)CCF)C4=CC=CC=C4 2.600 25256784;44582189 PUBCHEMANNOTATIONBIO:(null);MESH:(25256784);PUBCHEM:(25256784 44582189);PUBMED:(null) 16777286 420.181 603 10.056 731129784871937359 731117830283352918 6858 +1 1 0.197 0.197 -196.590 1.000 0.998 55.970 C19H28N2O3 [M + H]+ C19H29N2O3+ YZVTUNKEJKCCHK InChI=1S/C19H28N2O3/c1-14(2)5-8-20-19(22)16-6-9-21(10-7-16)12-15-3-4-17-18(11-15)24-13-23-17/h3-4,11,14,16H,5-10,12-13H2,1-2H3,(H,20,22) 1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide CC(C)CCNC(=O)C1CCN(CC1)CC2=CC3=C(C=C2)OCO3 3.000 6944686;795577 PUBCHEM:(6944686 795577) 2 333.218 603 10.056 731129768153441326 731117830321101658 6859 +1 1 0.125 0.125 -433.217 1.000 1.000 34.383 C30H32N2O6 [M + Na]+ C30H32N2NaO6+ VCUOOHRVHYFQBV InChI=1S/C30H32N2O6/c1-34-24-11-10-17(14-25(24)35-2)18-12-22-28(23(33)13-18)29(32-21-9-7-6-8-20(21)31-22)19-15-26(36-3)30(38-5)27(16-19)37-4/h6-11,14-16,18,29,31-32H,12-13H2,1-5H3 14-(3,4-dimethoxyphenyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7-tetraen-12-one COC1=C(C=C(C=C1)C2CC3=C(C(NC4=CC=CC=C4N3)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)C2)OC 4.700 7092920;7092921;7092923;7092925;3138807 COCONUT:(CNP0065965 CNP0373595);SUPERNATURAL:(SN0436656);PUBCHEM:(7092920 7092921 7092923 7092925 3138807) 3145730 539.216 603 10.057 731129868686715166 731117830358850398 6860 +1 1 0.223 0.223 -280.863 1.000 1.000 57.607 C34H38N2O10 [M + Na]+ C34H38N2NaO10+ ACSFIAACPMCYMR InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3 1-[3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O 2.900 14782642 COCONUT:(CNP0189294);SUPERNATURAL:(SN0002058);PUBCHEM:(14782642);LOTUS:(Q111255248 Q104085080 Q104909265);PUBMED:(null) 271581250 657.242 604 10.059 731129802961970803 731117830396599138 6861 +1 1 0.419 0.419 -378.547 1.000 1.000 66.952 C30H32N2O6 [M + H]+ C30H33N2O6+ VCUOOHRVHYFQBV InChI=1S/C30H32N2O6/c1-34-24-11-10-17(14-25(24)35-2)18-12-22-28(23(33)13-18)29(32-21-9-7-6-8-20(21)31-22)19-15-26(36-3)30(38-5)27(16-19)37-4/h6-11,14-16,18,29,31-32H,12-13H2,1-5H3 14-(3,4-dimethoxyphenyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7-tetraen-12-one COC1=C(C=C(C=C1)C2CC3=C(C(NC4=CC=CC=C4N3)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)C2)OC 4.700 7092920;7092921;7092923;7092925;3138807 COCONUT:(CNP0065965 CNP0373595);SUPERNATURAL:(SN0436656);PUBCHEM:(7092920 7092921 7092923 7092925 3138807) 3145730 517.234 604 10.059 731129827477677993 731117830472096618 6863 +1 1 0.096 0.096 -189.972 0.940 0.211 46.029 C19H15NO4 [M + Na]+ C19H15NNaO4+ GTHIKWPDZKULJR InChI=1S/C19H15NO4/c1-11-3-5-14(7-12(11)2)18-15(19(21)24-20-18)8-13-4-6-16-17(9-13)23-10-22-16/h3-9H,10H2,1-2H3 4-[(2H-1,3-benzodioxol-5-yl)methylidene]-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-one CC1=C(C=C(C=C1)C2=NOC(=O)C2=CC3=CC4=C(C=C3)OCO4)C 4.400 5390671;671100 COCONUT:(CNP0010549);SUPERNATURAL:(SN0114772);PUBCHEM:(5390671 671100) 3145730 344.090 604 10.061 731129800827070011 731117830564371314 6865 +1 1 0.045 0.045 -297.379 1.000 0.980 42.989 C23H31NO2 [M + H]+ C23H32NO2+ IYIYMCASGKQOCZ InChI=1S/C23H31NO2/c1-8-24-23(25)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(26-7)20(6)19(21)5/h9-15H,8H2,1-7H3,(H,24,25) N-ethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C 6.200 6314185;92272406;92272407;92403498;92403499;41827 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0328115);NORMAN:(NS00056081);CHEBI:(135490);SUPERNATURAL:(SN0158634);MESH:(6314185);PUBCHEM:(6314185 92272406 92272407 92403498 92403499 41827);DSSTox:(DTXSID30878633);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137492693094 354.243 604 10.061 731129913045674459 731117830602120054 6866 +1 1 0.989 0.997 -30.206 1.000 1.000 62.989 C17H21NO3 [M + H]+ C17H22NO3+ QHWOFMXDKFORMO InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2 Piperanine C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3 3.100 5320618;92856598;276753 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033874);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5320618);SUPERNATURAL:(SN0305839);FooDB:(FDB012066);PUBCHEM:(5320618 92856598 276753);GNPS:(CCMSLIB00000849012);COCONUT:(CNP0245662);NORMAN:(NS00097265);CHEBI:(167837);DSSTox:(DTXSID40946231);LOTUS:(Q76303594 Q82923767);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138369306730 288.160 604 10.061 731129828010354612 731117830652451706 6867 +1 1 0.034 0.034 -303.797 1.000 1.000 185.279 C25H38O7 [M + H]+ C25H39O7+ QUAWRHZNVIINSL InChI=1S/C25H38O7/c1-17(27)31-22(11-9-19-10-12-23(29)25(14-19)30-3)15-24(32-18(2)28)21-8-6-4-5-7-20(13-21)16-26/h10,12,14,20-22,24,26,29H,4-9,11,13,15-16H2,1-3H3 1-(acetyloxy)-5-(4-hydroxy-3-methoxyphenyl)-1-[3-(hydroxymethyl)cyclooctyl]pentan-3-yl acetate CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(C2CCCCCC(C2)CO)OC(=O)C 4.700 163097429;163097430;163097431 COCONUT:(CNP0418559);SUPERNATURAL:(SN0315190);PUBCHEM:(163097429 163097430 163097431) 3145730 451.270 604 10.062 731129836721924128 731117830732143490 6869 +1 1 0.050 0.050 -393.860 1.000 0.858 52.003 C28H30N2O6 [M + Na]+ C28H30N2NaO6+ OJUQJRMKIBVBKV InChI=1S/C28H30N2O6/c1-5-34-26-16-20(6-15-25(26)36-28(32)22-9-11-23(33-4)12-10-22)17-29-30-27(31)18-35-24-13-7-21(8-14-24)19(2)3/h6-17,19H,5,18H2,1-4H3,(H,30,31) [2-Ethoxy-4-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate CCOC1=C(C=CC(=C1)C=NNC(=O)COC2=CC=C(C=C2)C(C)C)OC(=O)C3=CC=C(C=C3)OC 5.700 9637935;5934169;3828542 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9637935 5934169 3828542) 67108866 513.200 604 10.062 731129787178804616 731117830769892230 6870 +1 1 0.287 0.287 -121.658 0.943 0.003 83.251 C14H24N2O3 [M + Na]+ C14H24N2NaO3+ RCQPVDHLHVTUKE InChI=1S/C14H24N2O3/c17-13(15-7-3-1-4-8-15)11-19-12-14(18)16-9-5-2-6-10-16/h1-12H2 2-(2-Oxo-2-piperidin-1-ylethoxy)-1-piperidin-1-ylethanone C1CCN(CC1)C(=O)COCC(=O)N2CCCCC2 0.800 142792131 PUBCHEM:(142792131) 2 291.168 604 10.063 731129919727200808 731117830811835274 6871 +1 1 0.005 0.005 -168.458 0.951 0.927 22.627 C9H12F3N3O [M + K]+ C9H12F3KN3O+ DRWUSUDUIZYYKN InChI=1S/C9H12F3N3O/c1-5(16)4-14-8-3-6(9(10,11)12)2-7(13)15-8/h2-3,5,16H,4H2,1H3,(H3,13,14,15) 1-[[6-Amino-4-(trifluoromethyl)pyridin-2-yl]amino]propan-2-ol CC(CNC1=CC(=CC(=N1)N)C(F)(F)F)O 1.500 102717505 PUBCHEM:(102717505) 2 274.056 604 10.063 731129802550929000 731117830849584014 6872 +1 1 0.288 0.414 -150.842 1.000 0.929 78.080 C19H15NO4 [M + H]+ C19H16NO4+ BNXZOIDSAUKXGW InChI=1S/C19H15NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,6-9H,4-5,10H2,1H3/p+1 Tetrahydroscoulerine COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)O 3.300 45490416 METACYC:(CPD-21763);SUPERNATURAL:(SN0030696 SN0396540);PUBCHEM:(45490416) 1050626 322.108 604 10.064 731129839074928706 731117830887332754 6873 +1 2 0.041 0.041 -380.101 0.063 0.016 63.301 C35H32O10 [M + H3N + H]+ C35H36NO10+ REPPGBVYRDUVQD InChI=1S/C35H32O10/c1-17-14-20(36)28(33(39)30-22(40-3)10-8-11-23(30)41-4)29(35(17)44-7)21(37)16-19-27-26(15-18(2)34(19)43-6)45-25-13-9-12-24(42-5)31(25)32(27)38/h8-15,36H,16H2,1-7H3 Acredinone C CC1=CC(=C(C(=C1OC)C(=O)CC2=C(C(=CC3=C2C(=O)C4=C(O3)C=CC=C4OC)C)OC)C(=O)C5=C(C=CC=C5OC)OC)O 6.400 132524414 COCONUT:(CNP0345813);SUPERNATURAL:(SN0323253);MESH:(132524414);PUBCHEM:(132524414);LOTUS:(Q105235003);PUBMED 271581254 630.231 604 10.064 731129883521968483 731117830967024538 6875 +1 1 0.332 0.332 -198.012 1.000 1.000 23.584 C17H21NO3 [M + Na]+ C17H21NNaO3+ IJVCSMSMFSCRME InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3 4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18)-triene-10,14-diol CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O 1.800 118701622;21779239;9814448;53316370;76974355;76974356;5359421;5490038;154152002;118324254;85472323;59046501;59046504;59253449;59270395;145510961;89951016;70883778;25126776;142209928;71749198;44721143;131769954;131769955;132170376;130211034;168572;273032;57324554;44366511;73951800;143567873 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0060548 HMDB0060796 HMDB0060798 HMDB0060929 HMDB0253251);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(76974355 5359421 118701622 273032);SUPERNATURAL:(SN0147541);MESH:(273032 5359421 118701622);PUBCHEM:(118701622 21779239 9814448 53316370 76974355 76974356 5359421 5490038 154152002 118324254 85472323 59046501 59046504 59253449 59270395 145510961 89951016 70883778 25126776 142209928 71749198 44721143 131769954 131769955 132170376 130211034 168572 273032 57324554 44366511 73951800 143567873);COCONUT:(CNP0348443);NORMAN:(NS00001103 NS00097752 NS00116169);METACYC:(CPD-23747);CHEBI:(174043 4575 174042);KEGG:(C11782);DSSTox:(DTXSID101018774 DTXSID20859375 DTXSID401018773 DTXSID60216165 DTXSID7048908 DTXSID70931337);LOTUS:(Q4161314);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137832434030 310.142 604 10.065 731129784779662662 731117831004773278 6876 +1 1 0.121 0.121 -344.869 1.000 0.996 22.521 C28H30N2O4 [M + Na]+ C28H30N2NaO4+ ISUCEGSINPVOBA InChI=1S/C28H30N2O4/c31-25-21-13-11-19(29-27(33)17-7-3-1-4-8-17)15-23(21)26(32)24-16-20(12-14-22(24)25)30-28(34)18-9-5-2-6-10-18/h11-18H,1-10H2,(H,29,33)(H,30,34) 2,7-Bis(cyclohexanecarbonamido)anthraquinone C1CCC(CC1)C(=O)NC2=CC3=C(C=C2)C(=O)C4=C(C3=O)C=C(C=C4)NC(=O)C5CCCCC5 5.400 44243425 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44243425);PUBMED:(null) 16777282 481.210 604 10.067 731129782674122019 731117831042522018 6877 +1 1 0.319 0.394 -70.762 1.000 1.000 241.704 C15H22O [M + H]+ C15H23O+ KOBSLTSXWKEUCB InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3 4,7(11)-Guaiadien-8-One CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C 3.200 50922710;162910300;75582266 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0179091);HMDB:(HMDB0038201);TeroMol:(TKC035373);SUPERNATURAL:(SN0190808);FooDB:(FDB017440);PUBCHEM:(50922710 162910300 75582266);LOTUS:(Q105143741);PUBCHEMANNOTATIONDRUG:(null) 867172362 219.175 604 10.067 731129791125644768 731117831080270758 6878 +1 2 0.119 0.119 -479.164 0.030 0.031 34.463 C27H36N2O13 [M + K]+ C27H36KN2O13+ QLHYLBAAEMROLZ InChI=1S/C27H36N2O13/c1-4-17-18(6-5-15-9-16(23(33)34)11-29(10-15)7-8-30)19(24(35)38-3)13-39-25(17)42-26-22(40-14-28-2)27(36,37)21(32)20(12-31)41-26/h4-6,9-11,13,17-18,20-22,25-26,28,30-32,36-37H,1,7-8,12,14H2,2-3H3/p+1 CNCOC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)C=CC3=CC(=C[N+](=C3)CCO)C(=O)O)C=C -1.017 TeroMol:(TKC204450);SUPERNATURAL:(SN0308591) 9437184 635.186 604 10.068 731129819470751548 731117831122213802 6879 +1 1 0.020 0.020 -224.354 0.999 0.999 28.727 C9H18N4O3 [M + Na]+ C9H18N4NaO3+ URVBDBIOOXPLAW InChI=1S/C9H18N4O3/c1-4(10)8(15)13-6(3)9(16)12-5(2)7(11)14/h4-6H,10H2,1-3H3,(H2,11,14)(H,12,16)(H,13,15) 2-amino-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]propanamide CC(C(=O)NC(C)C(=O)NC(C)C(=O)N)N -1.927 7019943;7019944;19378232;165078338;142153826 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(7019943 7019944 19378232 165078338 142153826);DSSTox:(DTXSID70427205) 137455730690 253.127 604 10.068 731129920939354695 731117831159962542 6880 +1 1 0.439 0.439 -194.024 1.000 1.000 121.623 C17H21NO4 [M + H]+ C17H22NO4+ UWLYDRJQZODTSD InChI=1S/C17H21NO4/c1-12(2)10-18-16(19)7-5-4-6-13-8-14(20-3)17-15(9-13)21-11-22-17/h4-9,12H,10-11H2,1-3H3,(H,18,19) (2E,4E)-5-(7-methoxy-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide CC(C)CNC(=O)C=CC=CC1=CC2=C(C(=C1)OC)OCO2 3.400 77995205;71498830 PUBCHEM:(77995205 71498830) 2 304.155 604 10.068 731129788479038878 731117831201905586 6881 +1 1 0.089 0.089 -191.821 0.999 0.941 18.879 C15H21NO4 [M + H]+ C15H22NO4+ ROFUNUKWEOQWPS InChI=1S/C15H21NO4/c1-14(2,3)20-13(19)16-10-15(4,12(17)18)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18) 2-Methyl-2-phenyl-3-(tert-butoxycarbonylamino)propanoic acid CC(C)(C)OC(=O)NCC(C)(C1=CC=CC=C1)C(=O)O 2.500 59563723 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(59563723) 67108866 280.155 604 10.070 731129785664660826 731117831294180282 6883 +1 1 0.401 0.401 -125.036 1.000 1.000 99.875 C13H14O4 [M + H]+ C13H15O4+ OLBAYJUQWFSQAY InChI=1S/C13H14O4/c1-4-5-11-6-7-12(16-9(2)14)13(8-11)17-10(3)15/h4,6-8H,1,5H2,2-3H3 2-(acetyloxy)-5-(prop-2-en-1-yl)phenyl acetate CC(=O)OC1=C(C=C(C=C1)CC=C)OC(=O)C 2.752 166872 COCONUT:(CNP0298074);BloodExposome:(166872);CHEBI:(190293);SUPERNATURAL:(SN0268427);PUBCHEM:(166872);DSSTox:(DTXSID30159732);PUBMED:(null) 137446293602 235.097 604 10.070 731129792635594226 731117831340317630 6884 +1 1 0.292 0.292 -120.563 1.000 0.500 103.883 C13H14O4 [M + H3N + H]+ C13H18NO4+ OLBAYJUQWFSQAY InChI=1S/C13H14O4/c1-4-5-11-6-7-12(16-9(2)14)13(8-11)17-10(3)15/h4,6-8H,1,5H2,2-3H3 2-(acetyloxy)-5-(prop-2-en-1-yl)phenyl acetate CC(=O)OC1=C(C=C(C=C1)CC=C)OC(=O)C 2.752 166872 COCONUT:(CNP0298074);BloodExposome:(166872);CHEBI:(190293);SUPERNATURAL:(SN0268427);PUBCHEM:(166872);DSSTox:(DTXSID30159732);PUBMED:(null) 137446293602 252.123 604 10.070 731129786725819769 731117831386454978 6885 +1 1 0.139 0.139 -113.900 0.729 0.261 32.230 C13H14O4 [M + Na]+ C13H14NaO4+ URTXVMZTDYILHN InChI=1S/C13H14O4/c1-9(16-10(2)14)13(17-11(3)15)12-7-5-4-6-8-12/h4-8H,1-3H3 (1-Acetyloxy-1-phenylprop-1-en-2-yl) acetate CC(=C(C1=CC=CC=C1)OC(=O)C)OC(=O)C 2.000 12746186;70279983 PUBCHEM:(12746186 70279983) 2 257.079 604 10.071 731129788927829418 731117831432592326 6886 +1 1 0.123 0.123 -394.675 1.000 1.000 66.354 C28H30N2O4 [M + H]+ C28H31N2O4+ SSVAOMPZKNNUBS InChI=1S/C28H30N2O4/c1-33-25-14-12-20(13-15-25)28(32)30-16-6-10-24(19-30)21-8-5-9-22(17-21)27(31)29-18-23-7-3-4-11-26(23)34-2/h3-5,7-9,11-15,17,24H,6,10,16,18-19H2,1-2H3,(H,29,31) 3-[(3S)-1-(4-methoxybenzoyl)piperidin-3-yl]-N-[(2-methoxyphenyl)methyl]benzamide COC1=CC=C(C=C1)C(=O)N2CCCC(C2)C3=CC(=CC=C3)C(=O)NCC4=CC=CC=C4OC 4.300 46333951;92872341;92872342 SUPERNATURAL:(SN0354361);PUBCHEM:(46333951 92872341 92872342) 1048578 459.228 604 10.071 731129793226991117 731117831512284110 6888 +1 1 0.203 0.203 -152.057 1.000 0.500 71.559 C22H20O5 [M + H]+ C22H21O5+ ZHMAMGMJAILGKG InChI=1S/C22H20O5/c1-22(2)10-9-16-18(27-22)8-5-13-11-17(21(23)26-20(13)16)15-7-6-14(24-3)12-19(15)25-4/h5-12H,1-4H3 CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C(=C3)C4=C(C=C(C=C4)OC)OC)C 4.438 LOTUS:(Q115947192) 268435456 365.138 604 10.071 731129804656469630 731117831550032850 6889 +1 1 0.837 0.837 -37.601 1.000 1.000 255.058 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 604 10.072 731129801200363089 731117831591975894 6890 +1 1 0.032 0.032 -458.689 0.999 0.997 112.154 C32H36N2O8 [M + H]+ C32H37N2O8+ NMRXEMWZLVUIOR InChI=1S/C32H36N2O8/c1-33-23(19-35)29(39)27(31(33)41)25(37)17-9-5-3-7-13-21-15-11-12-16-22(21)14-8-4-6-10-18-26(38)28-30(40)24(20-36)34(2)32(28)42/h3-11,13-15,17-18,21-24,35-38H,12,16,19-20H2,1-2H3 Polycephalin C CN1C(C(=O)C(=C(C=CC=CC=CC2CCC=CC2C=CC=CC=CC(=C3C(=O)C(N(C3=O)C)CO)O)O)C1=O)CO 4.900 101193623;163007185;76181424;100954375;54711187;54720377;54739884 COCONUT:(CNP0281740);SUPERNATURAL:(SN0249724);PUBCHEM:(101193623 163007185 76181424 100954375 54711187 54720377 54739884);LOTUS:(Q77421787 Q105181941 Q104667530) 271581186 577.256 604 10.072 731129818501867285 731117831629724634 6891 +1 1 0.219 0.219 -216.791 1.000 0.998 78.130 C23H23NO5 [M + H]+ C23H24NO5+ QZRNUFJBNHAVFT InChI=1S/C23H23NO5/c1-26-21-13-8-17(14-22(21)27-2)15-24-23(25)16-28-18-9-11-20(12-10-18)29-19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,24,25) N-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenoxyphenoxy)acetamide COC1=C(C=C(C=C1)CNC(=O)COC2=CC=C(C=C2)OC3=CC=CC=C3)OC 4.200 7611054 PUBCHEM:(7611054) 2 394.166 604 10.073 731129812222994073 731117831667473374 6892 +1 1 0.489 0.489 -147.712 1.000 1.000 196.599 C19H16O4 [M + H]+ C19H17O4+ RMYCQPGRJOLBJY InChI=1S/C19H16O4/c1-11(20)7-13-3-5-16-15(8-13)12(2)19(23-16)14-4-6-17-18(9-14)22-10-21-17/h3-6,8-9H,7,10H2,1-2H3 1-[2-(2H-1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one CC1=C(OC2=C1C=C(C=C2)CC(=O)C)C3=CC4=C(C=C3)OCO4 3.800 5319626 COCONUT:(CNP0197002);SUPERNATURAL:(SN0329779);PUBCHEM:(5319626);LOTUS:(Q105241141) 271581186 309.113 605 10.076 731129815184172746 731117831742970854 6894 +1 1 -Infinity -Infinity -229.914 1.000 1.000 150.676 C17H15O5 [M + H]+ C17H16O5+ LVLOMRLZEVJHTA InChI=1S/C17H15O5/c1-19-11-6-4-10(5-7-11)16-13-8-12(20-2)9-14(21-3)15(13)17(18)22-16/h4-9H,1-3H3 (1-(4-Methoxyphenyl)-3-oxo-4,6-dimethoxy-1,3-dihydroisobenzofuran-1-yl)radical CO[C]1C=CC(=C2C3=C(C(=CC(=C3)OC)OC)C(=O)O2)C=C1 2.400 122390159 PUBCHEM:(122390159) 2 300.100 605 10.076 731129828052297656 731117831705222114 6893 +1 1 -Infinity -Infinity -561.621 1.000 0.697 82.421 C18H15O5 [M + H]+ C18H16O5+ XTJFYQURJFVCAY InChI=1S/C18H15O5/c1-21-16-12-9-10-23-17(12)18(22-2)15(20)14(16)13(19)8-7-11-5-3-4-6-11/h3-10,20H,1-2H3 COC1=C(C(=C(C2=C1C=CO2)OC)O)C(=O)C=C[C]3[CH][CH][CH][CH]3 4.600 49845513 PUBCHEM:(49845513) 2 312.100 605 10.078 731129798461482531 731117831780719594 6895 +1 2 0.108 0.108 -247.551 0.299 0.141 41.151 C29H32N4O10 [M + CH2O2 + H]+ C30H35N4O12+ PTYIRDFBUFDUKG InChI=1S/C29H32N4O10/c1-5-26(36)40-11-13-42-28(38)31-21-10-8-18(3)22(16-21)32-25(35)17-24(34)30-20-9-7-19(4)23(15-20)33-29(39)43-14-12-41-27(37)6-2/h5-10,15-16H,1-2,11-14,17H2,3-4H3,(H,30,34)(H,31,38)(H,32,35)(H,33,39) 2-[[4-Methyl-3-[[3-[4-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)anilino]-3-oxopropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate CC1=C(C=C(C=C1)NC(=O)OCCOC(=O)C=C)NC(=O)CC(=O)NC2=CC(=C(C=C2)C)NC(=O)OCCOC(=O)C=C 4.100 20607889 PUBCHEM:(20607889) 2 643.227 605 10.078 731129813393204912 731117831818468334 6896 +1 1 0.454 0.535 -64.523 1.000 1.000 67.050 C17H14O6 [M + H]+ C17H15O6+ ROCUOVBWAWAQFD InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 Velutin COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O 2.632 5464381 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0170380);CHEBI:(177047);LIPIDMAPS:(LMPK12111053);SUPERNATURAL:(SN0330670);MESH:(5464381);PUBCHEM:(5464381);DSSTox:(DTXSID90180421);LOTUS:(Q15427946);GNPS:(CCMSLIB00000081730);PUBMED:(null);KNAPSACK:(ROCUOVBWAWAQFD-UHFFFAOYSA-N) 139874799734 315.087 605 10.079 731129817885304585 731117831856217074 6897 +1 2 0.047 0.047 -695.921 0.016 0.001 42.366 C30H41N5O5 [M + Na]+ C30H41N5NaO5+ WISQJIUXKHALDB InChI=1S/C30H41N5O5/c1-5-26(36)35(23-9-7-6-8-10-23)24-11-13-34(14-12-24)27(37)18-32-29(39)21(4)33-30(40)25(31)17-22-15-19(2)28(38)20(3)16-22/h6-10,15-16,21,24-25,38H,5,11-14,17-18,31H2,1-4H3,(H,32,39)(H,33,40) (2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(1R)-1-({2-oxo-2-[4-(N-phenylpropanamido)piperidin-1-yl]ethyl}carbamoyl)ethyl]propanamide CCC(=O)N(C1CCN(CC1)C(=O)CNC(=O)C(C)NC(=O)C(CC2=CC(=C(C(=C2)C)O)C)N)C3=CC=CC=C3 2.400 23635165 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23635165) 16777218 574.299 605 10.080 731129817730115317 731117831893965814 6898 +1 1 0.162 0.261 -129.669 1.000 1.000 80.751 C13H12O2 [M + H]+ C13H13O2+ RSBOFKOICCVYNF InChI=1S/C13H12O2/c1-9(14)10-7-8-13(15-2)12-6-4-3-5-11(10)12/h3-8H,1-2H3 1-(4-Methoxy-1-naphthyl)ethanone CC(=O)C1=CC=C(C2=CC=CC=C21)OC 2.800 249921 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0245676);BloodExposome:(249921);PUBCHEM:(249921);DSSTox:(DTXSID40290463) 137459925002 201.091 605 10.082 731129802232161884 731117831931714554 6899 +1 1 0.227 0.227 -386.748 0.885 0.032 49.365 C32H34N2O8 [M + Na]+ C32H34N2NaO8+ XLBWPRYBCXIRIT InChI=1S/C32H34N2O8/c1-39-21-13-11-19(17-23(21)41-3)27-29(31(37)33-15-7-5-9-25(33)35)28(20-12-14-22(40-2)24(18-20)42-4)30(27)32(38)34-16-8-6-10-26(34)36/h5-6,9-14,17-18,27-30H,7-8,15-16H2,1-4H3 1-[2,4-bis(3,4-dimethoxyphenyl)-3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C=C4)OC)OC)C(=O)N5CCC=CC5=O)OC 3.000 101725586 COCONUT:(CNP0199212);SUPERNATURAL:(SN0433126);PUBCHEM:(101725586);LOTUS:(Q105329866 Q105329867) 271581186 597.221 605 10.082 731129819101652774 731117832023989250 6901 +1 1 0.103 0.103 -148.448 1.000 1.000 145.696 C14H14O3 [M + H]+ C14H15O3+ BWOSWTATBUUOBB InChI=1S/C14H14O3/c1-10(15)9-17-14-12-6-4-3-5-11(12)7-8-13(14)16-2/h3-8H,9H2,1-2H3 2-Propanone, 1-(2-methoxy-1-naphthyloxy)- CC(=O)COC1=C(C=CC2=CC=CC=C21)OC 2.900 3056710 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3056710);DSSTox:(DTXSID60224301) 137506062338 231.102 605 10.082 731129887338785136 731117831982046206 6900 +1 1 0.488 0.488 -164.834 1.000 1.000 247.179 C21H20O5 [M + H]+ C21H21O5+ IBRLTXWCVZGFHN InChI=1S/C21H20O5/c1-2-14-7-22-8-15(14)5-12(1)20-16-9-24-21(17(16)10-23-20)13-3-4-18-19(6-13)26-11-25-18/h1-6,16-17,20-21H,7-11H2 5-[4-(1,3-dihydro-2-benzofuran-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(COC6)C=C5 2.100 163066928;163066929 COCONUT:(CNP0358423);SUPERNATURAL:(SN0141312);PUBCHEM:(163066928 163066929) 3145730 353.139 605 10.082 731129903541381555 731117832070126598 6902 +1 1 0.128 0.128 -375.121 1.000 1.000 171.950 C24H33NO4 [M + H]+ C24H34NO4+ HJSUXGALSFTJIF InChI=1S/C24H33NO4/c1-17(2)5-7-19(20-8-10-22-24(14-20)29-16-28-22)11-12-25-15-18-6-9-21(26-3)23(13-18)27-4/h6,8-10,13-14,17,19,25H,5,7,11-12,15-16H2,1-4H3 [3-(2H-1,3-benzodioxol-5-yl)-6-methylheptyl][(3,4-dimethoxyphenyl)methyl]amine CC(C)CCC(CCNCC1=CC(=C(C=C1)OC)OC)C2=CC3=C(C=C2)OCO3 5.600 4835069;1808237;1808238;1808239;1808240 COCONUT:(CNP0386145);SUPERNATURAL:(SN0127540);PUBCHEM:(4835069 1808237 1808238 1808239 1808240) 3145730 400.249 605 10.083 731129819244259120 731117832112069642 6903 +1 1 0.572 0.572 -128.003 1.000 1.000 137.677 C20H18O4 [M + H]+ C20H19O4+ NVTXHVICBMWICL InChI=1S/C20H18O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10H,11H2,1-3H3 5-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC4=C(C=C3)OCO4 5.100 5315032;71436237 COCONUT:(CNP0171388);SUPERNATURAL:(SN0256594);PUBCHEM:(5315032 71436237);LOTUS:(Q105186413 Q105186414) 271581186 323.128 605 10.085 731129824571025263 731117832187567122 6905 +1 1 -Infinity -Infinity -204.183 1.000 0.974 50.731 C17H13O4 [M + H]+ C17H14O4+ MBJAFDQMKUSRNX InChI=1S/C17H13O4/c1-2-11(18)14-9-5-3-7-12(19)15(9)17(21)16-10(14)6-4-8-13(16)20/h3-8,19-20H,2H2,1H3 [(10-Propionyl-1,8-dihydroxy-9-oxo-9,10-dihydroanthracen)-10-yl]radical CCC(=O)C1=C2C=CC=C(C2=C(C3=C1C=CC=C3O)[O])O 4.100 102059150 PUBCHEM:(102059150) 2 282.089 605 10.085 731129830568880079 731117832149818382 6904 +1 1 0.034 0.045 -560.143 1.000 0.823 53.986 C32H38N2O9 [M + Na]+ C32H38N2NaO9+ DNXIKVLOVZVMQF InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 3.838 12314696;12314697 COCONUT:(CNP0179047);SUPERNATURAL:(SN0070734);PUBCHEM:(12314696 12314697) 3145730 617.248 605 10.085 731129825724458897 731117832263064602 6907 +1 1 0.026 0.041 -467.615 1.000 0.998 49.881 C32H38N2O9 [M + H]+ C32H39N2O9+ DNXIKVLOVZVMQF InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 3.838 12314696;12314697 COCONUT:(CNP0179047);SUPERNATURAL:(SN0070734);PUBCHEM:(12314696 12314697) 3145730 595.266 605 10.085 731129832028497903 731117832229510166 6906 +1 1 0.013 0.013 -621.007 1.000 0.951 51.238 C31H36N2O8 [M + H]+ C31H37N2O8+ PBSISFGGRXBKHK InChI=1S/C31H36N2O8/c1-37-23-11-16(12-24(38-2)28(23)39-3)31(36)41-25-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(30(34)35)29(25)40-4/h5-8,11-12,17,20,22,25-26,29,32H,9-10,13-15H2,1-4H3,(H,34,35) 18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylic acid COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)O)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 3.851 162845893 COCONUT:(CNP0107044);SUPERNATURAL:(SN0281065);PUBCHEM:(162845893) 3145730 565.255 605 10.086 731129831990749157 731117832317590558 6908 +1 1 0.643 0.643 -79.754 1.000 0.500 146.180 C21H22O6 [M + H]+ C21H23O6+ AWOGQCSIVCQXBT InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3 Kobusin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC 2.800 101066121;124932703;124932704;144314604;53393585;5317318;5320622;137705003;162875204;156599162;92417132;12697524;11210905;11440121;92966415;92966437;10926754;129290;182278;138107453;24728720 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038236);BloodExposome:(10926754);SUPERNATURAL:(SN0017305);MESH:(129290 182278 5320622 10926754 24728720 92417132);FooDB:(FDB017481);PUBCHEM:(101066121 124932703 124932704 144314604 53393585 5317318 5320622 137705003 162875204 156599162 92417132 12697524 11210905 11440121 92966415 92966437 10926754 129290 182278 138107453 24728720);COCONUT:(CNP0140264);CHEBI:(80822 133905 175764);KEGG:(C16957 C17844);DSSTox:(DTXSID00189723 DTXSID50987817 DTXSID901317922);LOTUS:(Q104398830 Q104392565 Q104920171 Q104920166 Q27149865 Q104920162 Q103815905 Q104920159 Q83061925);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(AWOGQCSIVCQXBT-UHFFFAOYSA-N) 138301931902 371.149 605 10.090 731129816132085472 731117832409865254 6910 +1 1 0.063 0.389 -120.654 1.000 1.000 193.475 C14H19NO [M + H]+ C14H20NO+ GSESDIFGJCCBHN InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3 (2S)-1-phenyl-2-pyrrolidin-1-ylbutan-1-one CCC(C(=O)C1=CC=CC=C1)N2CCCC2 3.100 23199082;93295052;93295053 NORMAN:(NS00017906);BloodExposome:(23199082);PUBCHEM:(23199082 93295052 93295053);DSSTox:(DTXSID201016919 DTXSID40631251);PUBCHEMANNOTATIONDRUG:(null) 137476964354 218.154 605 10.091 731129816941586160 731117832456002602 6911 +1 1 0.151 0.151 -206.817 1.000 1.000 183.780 C22H22O6 [M + H]+ C22H23O6+ IPOYQTINLZFAKT InChI=1S/C22H22O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)14-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h4-14,24-25H,1-3H3 (1E,4E,6E)-7-(3,4-dimethoxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one COC1=C(C=C(C=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O)OC 4.300 162322211;87402165;71717791;10861871;78157415;122391863 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0099866);SUPERNATURAL:(SN0237862);PUBCHEM:(162322211 87402165 71717791 10861871 78157415 122391863);PUBMED:(null) 19923010 383.149 605 10.091 731129840664569933 731117832493751342 6912 +1 1 0.532 0.532 -140.043 1.000 1.000 217.522 C21H22O5 [M + H]+ C21H23O5+ QPBYXPLUADJZPQ InChI=1S/C21H22O5/c1-12-13(2)21(15-4-6-17-20(9-15)25-11-23-17)26-18(12)7-14-3-5-16-19(8-14)24-10-22-16/h3-6,8-9,12-13,18,21H,7,10-11H2,1-2H3 5-{5-[(2H-1,3-benzodioxol-5-yl)methyl]-3,4-dimethyloxolan-2-yl}-2H-1,3-benzodioxole CC1C(C(OC1CC2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.600 163065241;163065242 COCONUT:(CNP0356343);SUPERNATURAL:(SN0311404);PUBCHEM:(163065241 163065242) 3145730 355.155 605 10.091 731129837489481772 731117832535694386 6913 +1 1 -Infinity -Infinity -262.768 0.996 0.962 119.022 C16H21N2O7 [M + H]+ C16H22N2O7+ DWMQXWHGZOWXET InChI=1S/C16H21N2O7/c1-9(19)17-16-5-4-12(7-18(16)22)13-6-14(24-11(3)21)15(25-13)8-23-10(2)20/h4-5,7,13-15,22H,6,8H2,1-3H3,(H,17,19) 2-(Acetylamino)-5-(3-O,5-O-diacetyl-2-deoxy-beta-D-erythro-pentofuranosyl)pyridine 1-oxide CC(=O)N[C]1C=CC(=CN1O)C2CC(C(O2)COC(=O)C)OC(=O)C -0.500 101577942 PUBCHEM:(101577942) 2 354.142 606 10.094 731129836235384853 731117832577637430 6914 +1 1 -Infinity -Infinity -236.458 1.000 1.000 84.454 C10H19N2OS [M + H]+ C10H20N2OS+ AVSCNBVHFUGZGN InChI=1S/C10H19N2OS/c11-5-8-14-9-7-12-6-3-1-2-4-10(12)13/h7H,1-6,8-9,11H2 C1CCC(=O)N(CC1)[CH]CSCCN 0.503 59411901 PUBCHEM:(59411901) 2 216.129 606 10.096 731129834645743621 731117832619580474 6915 +1 1 0.317 0.317 -352.176 0.960 0.873 175.286 C40H46O12 [M + Na]+ C40H46NaO12+ RKOAERBZYROYTK InChI=1S/C40H46O12/c1-23(25-13-35(41-3)39(45-7)36(14-25)42-4)27-17-31-33(51-21-49-31)19-29(27)47-11-9-10-12-48-30-20-34-32(50-22-52-34)18-28(30)24(2)26-15-37(43-5)40(46-8)38(16-26)44-6/h13-20,23-24H,9-12,21-22H2,1-8H3 Butane,4-bis[(6-[1-(3,4,5-trimethoxyphenyl) ethyl]-1,3-benzodioxol-5-yl)oxy]- CC(C1=CC(=C(C(=C1)OC)OC)OC)C2=CC3=C(C=C2OCCCCOC4=CC5=C(C=C4C(C)C6=CC(=C(C(=C6)OC)OC)OC)OCO5)OCO3 8.200 96582497;96582498;96582499;371643 PUBCHEM:(96582497 96582498 96582499 371643) 2 741.291 606 10.096 731129942317722337 731117832661523518 6916 +1 1 0.237 0.662 -139.755 1.000 0.999 54.374 C14H15NO [M + H]+ C14H16NO+ HLJGMKMZIKDPPT InChI=1S/C14H15NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-5,7-11H,2,6,12H2 3-phenyl-1-(1,2,3,4-tetrahydropyridin-1-yl)prop-2-en-1-one C1CC=CN(C1)C(=O)C=CC2=CC=CC=C2 2.600 163068355 COCONUT:(CNP0360145);SUPERNATURAL:(SN0128834);PUBCHEM:(163068355);LOTUS:(Q105030172) 271581186 214.123 606 10.097 731129832309516283 731117832703466562 6917 +1 1 0.092 0.092 -199.656 0.917 0.871 33.901 C14H15NO [M + Na]+ C14H15NNaO+ JUKWUVUJUABESO InChI=1S/C14H15NO/c1-2-6-13(7-3-1)12-16-11-9-14-8-4-5-10-15-14/h1-8,10H,9,11-12H2 2-[2-(Phenylmethoxy)ethyl]pyridine C1=CC=C(C=C1)COCCC2=CC=CC=N2 3.057 95767 NORMAN:(NS00037342);PUBCHEM:(95767);DSSTox:(DTXSID9072529) 137439215618 236.105 606 10.098 731129825720264588 731117832745409606 6918 +1 3 0.038 0.038 -253.390 0.053 0.095 5.213 C13H19Cl2NO [M + K]+ C13H19Cl2KNO+ SLCPABTZXAOSIU InChI=1S/C13H19Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-6-10(14)11(15)7-9/h5-8,12,16-17H,1-4H3 (1S,2S)-2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-ol CC(C(C1=CC(=C(C=C1)Cl)Cl)O)NC(C)(C)C 3.300 70687319;3027622;90683346;192049 MESH:(192049);PUBCHEM:(70687319 3027622 90683346 192049);DSSTox:(DTXSID20226745);PUBMED 137438953542 314.048 606 10.098 731129828119406533 731117832783158346 6919 +1 1 0.153 0.153 -152.150 1.000 1.000 183.258 C21H18O4 [M + H]+ C21H19O4+ QCLBGWSAIHOGCA InChI=1S/C21H18O4/c1-21(2)12-11-14-16(25-21)10-9-15-17(22)20(23-3)18(24-19(14)15)13-7-5-4-6-8-13/h4-12H,1-3H3 Pongaflavone CC1(C=CC2=C(O1)C=CC3=C2OC(=C(C3=O)OC)C4=CC=CC=C4)C 4.300 14033983 COCONUT:(CNP0292914);LIPIDMAPS:(LMPK12111544);SUPERNATURAL:(SN0301610);MESH:(14033983);PUBCHEM:(14033983);DSSTox:(DTXSID701029319);LOTUS:(Q6368483);PUBMED:(null);KNAPSACK:(QCLBGWSAIHOGCA-UHFFFAOYSA-N) 139858018390 335.128 606 10.098 731129907328838078 731117832820907086 6920 +1 1 0.067 0.067 -476.570 1.000 1.000 81.662 C32H38N2O4 [M + H]+ C32H39N2O4+ ISYAJDFASPMBOB InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37) (2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid CCCOC1=C(C=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)N4CCCCC4 6.300 56929502 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(56929502);PUBMED:(null) 16777282 515.291 606 10.099 731129830866675674 731117832858655826 6921 +1 1 0.104 0.104 -270.993 0.372 0.284 30.532 C14H10N4O4S [M + H]+ C14H11N4O4S+ CPKUAABJFWRBSN InChI=1S/C14H10N4O4S/c1-17-5-4-11(19)10(7-17)14(20)15-13-9-6-8(18(21)22)2-3-12(9)23-16-13/h2-7H,1H3,(H,15,16,20) CN1C=CC(=O)C(=C1)C(=O)NC2=NSC3=C2C=C(C=C3)[N+](=O)[O-] 1.900 92045028 MESH:(92045028);PUBCHEM:(92045028);PUBMED 70 331.051 606 10.101 731129861258602737 731117832900598870 6922 +1 1 0.048 0.048 -253.732 1.000 1.000 90.683 C15H22N4O4S [M + H]+ C15H23N4O4S+ BNQAJVHIKBSQQR InChI=1S/C15H22N4O4S/c1-16-15(17-5-7-19-6-2-8-24(19,20)21)18-10-12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,2,5-8,10-11H2,1H3,(H2,16,17,18) 1-(1,3-Benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine CN=C(NCCN1CCCS1(=O)=O)NCC2=CC3=C(C=C2)OCO3 0.300 111846163 PUBCHEM:(111846163) 2 355.145 606 10.103 731129880988608853 731117832938347610 6923 +1 1 0.597 0.597 -102.404 1.000 0.997 80.820 C19H31N [M + H]+ C19H32N+ LGXNHBTVFPAZSF InChI=1S/C19H31N/c1-7-15-20(6)16-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h1,10,12,14H,8-9,11,13,15-16H2,2-6H3 (Z,E)-N,3,7,11-Tetramethyl-N-2-propynyl-2,6,10-dodecatrien-1-amine CC(=CCCC(=CCCC(=CCN(C)CC#C)C)C)C 5.600 6366858;6446209;6446212;3028221;24837748 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6366858 6446209 6446212 3028221 24837748) 67108866 274.253 606 10.105 731129818795468577 731117832976096350 6924 +1 1 0.030 0.030 -259.435 1.000 1.000 236.153 C27H24O6 [M + H]+ C27H25O6+ QNDJNFMNFPFSEZ InChI=1S/C27H24O6/c1-27(2,3)18-7-11-20(12-8-18)32-24-16-31-23-15-21(13-14-22(23)25(24)28)33-26(29)17-5-9-19(30-4)10-6-17/h5-16H,1-4H3 3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate CC(C)(C)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)OC(=O)C4=CC=C(C=C4)OC 6.300 1591062 COCONUT:(CNP0175020);SUPERNATURAL:(SN0309937);PUBCHEM:(1591062) 3145730 445.165 606 10.105 731129997414100273 731117833013845090 6925 +1 1 0.104 0.104 -65.120 1.000 1.000 167.333 C15H24O [M + H]+ C15H25O+ VJBVZYOKPWWGLN InChI=1S/C15H24O/c1-6-14(4)10-8-12-15(5,16)11-7-9-13(2)3/h6,8-10,12,16H,1,7,11H2,2-5H3 2,6,10-trimethyldodeca-2,7,9,11-tetraen-6-ol CC(=CCCC(C)(C=CC=C(C)C=C)O)C 4.600 15775085;162917792;162917793;91691360;54394644;11117576 COCONUT:(CNP0187132);TeroMol:(TKC172933 TKC034519);SUPERNATURAL:(SN0391670);PUBCHEM:(15775085 162917792 162917793 91691360 54394644 11117576);LOTUS:(Q105287150 Q105287152 Q105287153);PUBMED:(null) 279969858 221.190 606 10.106 731129943659899652 731117833089342570 6927 +1 1 0.128 0.128 -334.298 0.775 0.856 34.667 C28H25N5O5 [M + H]+ C28H26N5O5+ ANDAUUPUJPYWPF InChI=1S/C28H25N5O5/c1-18-12-14-21(15-13-18)26(34)29-24(17-20-8-7-11-23(16-20)33(37)38)27(35)30-25-19(2)31(3)32(28(25)36)22-9-5-4-6-10-22/h4-17H,1-3H3,(H,29,34)(H,30,35) N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide CC1=CC=C(C=C1)C(=O)NC(=CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C 4.700 5759202;1733078;1206011 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(5759202 1733078 1206011) 67108866 512.192 607 10.110 731129998978575688 731117833240337522 6931 +1 2 0.132 0.132 -217.392 0.226 0.226 11.546 C20H17F3N4 [M + Na]+ C20H17F3N4Na+ CYTQXYLHLAYSKD InChI=1S/C20H17F3N4/c21-20(22,23)16-4-1-13(2-5-16)11-27-8-7-15(12-27)19-25-17-6-3-14(10-24)9-18(17)26-19/h1-6,9,15H,7-8,11-12H2,(H,25,26) 2-(1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1H-1,3-benzodiazole-5-carbonitrile C1CN(CC1C2=NC3=C(N2)C=C(C=C3)C#N)CC4=CC=C(C=C4)C(F)(F)F 3.800 75132013;45784327 COCONUT:(CNP0015930);SUPERNATURAL:(SN0059230);PUBCHEM:(75132013 45784327) 3145730 393.131 607 10.110 731129838890379320 731117833315835002 6933 +1 2 -Infinity -Infinity -273.950 0.026 0.028 72.738 C25H43NO20 [M + K]+ C25H43KNO20+ PHKYGBHARUTZOY InChI=1S/C25H43NO20/c27-1-5-8(26-9-11(32)14(35)20(39)25(4-30)21(9)46-25)10(31)16(37)23(42-5)45-19-7(3-29)43-24(17(38)13(19)34)44-18-6(2-28)41-22(40)15(36)12(18)33/h5-24,26-40H,1-4H2 Ckd-711 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C(C(C(C5(C4O5)CO)O)O)O)O -9.200 163049132;163049133;85098367;10032473;10985275 COCONUT:(CNP0332141);SUPERNATURAL:(SN0285494);PUBCHEM:(163049132 163049133 85098367 10032473 10985275);LOTUS:(Q77497417) 271581186 716.203 607 10.110 731129937750125226 731117833282280566 6932 +1 1 0.060 0.076 -602.966 1.000 0.916 65.180 C33H41N3O7 [M + H]+ C33H42N3O7+ RCOWHZDEIPBJAR InChI=1S/C33H41N3O7/c1-7-19(2)30(33(39)34-15-14-22-9-8-16-43-22)36-26-13-11-23-24(18-27(26)38)25(35-20(3)37)12-10-21-17-28(40-4)31(41-5)32(42-6)29(21)23/h8-9,11,13,16-19,25,30H,7,10,12,14-15H2,1-6H3,(H,34,39)(H,35,37)(H,36,38) 2-({10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2(7),3,5,11,14-hexaen-14-yl}amino)-N-[2-(furan-2-yl)ethyl]-3-methylpentanamide CCC(C)C(C(=O)NCCC1=CC=CO1)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C 4.389 75491179;163087937 COCONUT:(CNP0403273);SUPERNATURAL:(SN0321731);PUBCHEM:(75491179 163087937) 3145730 592.303 607 10.111 731129857722804432 731117833357778046 6934 +1 2 0.049 0.049 -675.558 0.385 0.218 25.481 C32H39ClN4O5 [M + H]+ C32H40ClN4O5+ AGBKMZIZBPHKPY InChI=1S/C32H39ClN4O5/c1-21-17-37(18-23-10-6-7-11-26(23)33)22(2)20-42-28-15-14-24(16-25(28)31(38)36(3)19-30(21)41-5)34-32(39)35-27-12-8-9-13-29(27)40-4/h6-16,21-22,30H,17-20H2,1-5H3,(H2,34,35,39) 1-[(4R,7R,8S)-5-[(2-chlorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-methoxyphenyl)urea CC1CN(C(COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(CC1OC)C)C)CC4=CC=CC=C4Cl 5.000 54632819 CHEBI:(122619);PUBCHEM:(54632819) 34 595.269 607 10.111 731129870565763370 731117833395526786 6935 +1 1 0.060 0.060 -407.396 1.000 1.000 97.468 C31H34N2O7 [M + H]+ C31H35N2O7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 547.245 607 10.113 731129843067906170 731117833433275526 6936 +1 1 0.049 0.049 -490.155 1.000 0.999 46.779 C29H42N2O9S [M - H2O + Na]+ C29H40N2NaO8S+ POLWJEHKFDQFDZ InChI=1S/C29H42N2O9S/c1-22(2)18-31(41(34,35)26-11-9-24(36-3)10-12-26)19-28(32)27(17-23-7-5-4-6-8-23)30-29(33)40-25-20-38-15-13-37-14-16-39-21-25/h4-12,22,25,27-28,32H,13-21H2,1-3H3,(H,30,33) 1,4,7-trioxecan-9-yl N-[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COCCOCCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC 2.900 87293839;25023940;45100719 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(87293839 25023940 45100719);PUBMED:(null) 16777282 599.241 607 10.113 731130076866801835 731117833475218570 6937 +1 1 0.044 0.194 -357.338 1.000 0.999 80.964 C27H29NO10 [M + H]+ C27H30NO10+ STQGQHZAVUOBTE InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 Daunomycin CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O 0.786 124542670;124770843;58789985;58831557;58831567;51536970;67939052;9893112;6604373;40467139;40467141;40467143;40467145;53298589;155908454;19765010;16211936;160933997;160933998;42052109;118246605;134555886;134694624;163975377;22832413;22832414;69775500;69775503;58076487;7067174;162950277;162950278;5706575;5748660;66604980;140655453;70556422;92029381;70791141;3085107;667417;129010236;44784715;68028949;45038773;45489015;59867604;2958;30323;125250;151335;151540;153301;153753;153754;450686;12110161;12309094;12309097;12309099;12309103;12309105;12309108;12309109;12309111;12309112;12309113;12309116;12309118;12309120;3927086;133611885;133687910;122387762;49771316;49827464;71315193;73759868;44358939;57676192 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014832 HMDB0255779);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(129317882 133611884 151540 5351602 3085106 21864425 30323 12309110 62770 131750290 2958);LIPIDMAPS:(LMPK13050002);SUPERNATURAL:(SN0355003);HSDB:(20830-81-3);MESH:(2958 30323 125250 153753 7067174 12309097);PUBCHEM:(124542670 124770843 58789985 58831557 58831567 51536970 67939052 9893112 6604373 40467139 40467141 40467143 40467145 53298589 155908454 19765010 16211936 160933997 160933998 42052109 118246605 134555886 134694624 163975377 22832413 22832414 69775500 69775503 58076487 7067174 162950277 162950278 5706575 5748660 66604980 140655453 70556422 92029381 70791141 3085107 667417 129010236 44784715 68028949 45038773 45489015 59867604 2958 30323 125250 151335 151540 153301 153753 153754 450686 12110161 12309094 12309097 12309099 12309103 12309105 12309108 12309109 12309111 12309112 12309113 12309116 12309118 12309120 3927086 133611885 133687910 122387762 49771316 49827464 71315193 73759868 44358939 57676192);GNPS:(CCMSLIB00000078550);COCONUT:(CNP0221000);NORMAN:(NS00003308 NS00084572 NS00087165);METACYC:(CPD-13962);CHEBI:(64677 31456 94798 94265 41977 91818);KEGG:(C01907);DSSTox:(DTXSID0033382 DTXSID10981290 DTXSID40204949 DTXSID7022883 DTXSID80204948 DTXSID80206629);LOTUS:(Q105260498 Q411659);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(STQGQHZAVUOBTE-UHFFFAOYSA-N) 139979922302 528.187 607 10.114 731130006125669753 731117833588464790 6940 +1 1 0.594 0.594 -206.618 1.000 1.000 91.260 C16H17NO4 [M + H]+ C16H18NO4+ BVFLEPVRTQXJQL InChI=1S/C16H17NO4/c18-16(17-7-9-19-10-8-17)4-2-1-3-13-5-6-14-15(11-13)21-12-20-14/h1-6,11H,7-10,12H2 5-(1,3-Benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one C1COCCN1C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 1.879 6445256;213320 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6445256 213320);PUBMED:(null) 67108930 288.124 607 10.115 731129841872529496 731117833630407834 6941 +1 1 0.037 0.037 -268.888 1.000 1.000 104.480 C26H27NO9 [M + H]+ C26H28NO9+ YDIDEFKKRKJYEO InChI=1S/C26H27NO9/c1-9(28)11-6-13-19(16(7-11)36-17-8-14(27)22(30)10(2)35-17)26(34)21-20(24(13)32)23(31)12-4-3-5-15(29)18(12)25(21)33/h3-6,9-10,14,16-17,22,28-30,32,34H,7-8,27H2,1-2H3 7-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-4,6,11-trihydroxy-9-(1-hydroxyethyl)-5,7,8,12-tetrahydrotetracene-5,12-dione CC1C(C(CC(O1)OC2CC(=CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)C(C)O)N)O 1.201 14839874;163054483;10028821 COCONUT:(CNP0339769);SUPERNATURAL:(SN0447266);PUBCHEM:(14839874 163054483 10028821) 3145730 498.176 607 10.115 731129873115900212 731117833668156574 6942 +1 1 0.150 0.150 -448.642 0.971 0.783 95.898 C36H35ClN6O3 [M + K]+ C36H35ClKN6O3+ JIITZXKZXZZBIZ InChI=1S/C36H35ClN6O3/c1-2-33(44)41-32-20-27(12-13-30(32)37)40-36(46)39-26-15-18-43(19-16-26)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-31(42-34)14-17-38-35(29)45/h3-14,17,20-21,26H,2,15-16,18-19,22H2,1H3,(H,38,45)(H,41,44)(H2,39,40,46) N-[2-chloro-5-[[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide CCC(=O)NC1=C(C=CC(=C1)NC(=O)NC2CCN(CC2)CC3=CC=C(C=C3)C4=C(C=C5C(=N4)C=CNC5=O)C6=CC=CC=C6)Cl 5.000 137349394 PUBCHEMANNOTATIONBIO;PUBCHEM:(137349394) 16777218 673.207 607 10.115 731130298980366273 731117833710099618 6943 +1 1 0.030 0.030 -326.628 1.000 0.997 81.470 C14H22N2O3 [M + Na]+ C14H22N2NaO3+ XYNQIICDAJZIHK InChI=1S/C14H22N2O3/c1-5-8-15-12(17)11-6-9-16(10-7-11)13(18)19-14(2,3)4/h1,11H,6-10H2,2-4H3,(H,15,17) Tert-butyl 4-[(prop-2-yn-1-yl)carbamoyl]piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(CC1)C(=O)NCC#C 1.000 25478174 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(25478174) 67108866 289.153 607 10.116 731129917013486076 731117833798180010 6945 +1 1 0.554 0.554 -65.928 1.000 0.500 107.638 C21H22O6 [M + H3N + H]+ C21H26NO6+ IYBDDRJHJMFFBB InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3 Bursehernin COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4)OC 3.800 15941633;143315937;13916161;13916162;10883326;94504;24970520 PUBCHEMANNOTATIONBIO:(null);SUPERNATURAL:(SN0158388);MESH:(94504);PUBCHEM:(15941633 143315937 13916161 13916162 10883326 94504 24970520);GNPS:(CCMSLIB00000847665 CCMSLIB00000847667);COCONUT:(CNP0182330);METACYC:(CPD-17599);PLANTCYC:(CPD-17599);CHEBI:(90893);KEGG:(C21183);DSSTox:(DTXSID50960847);LOTUS:(Q105122629 Q27162871);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(IYBDDRJHJMFFBB-UHFFFAOYSA-N) 137761003894 388.176 607 10.117 731129918213057033 731117833840123054 6946 +1 2 0.079 0.079 -384.356 0.276 0.040 45.950 C27H33N7O9 [M + H]+ C27H34N7O9+ QNZKJNRJNNXADJ InChI=1S/C27H33N7O9/c35-19-4-1-10-32(25(19)41)16-22(38)28-7-13-31(14-8-29-23(39)17-33-11-2-5-20(36)26(33)42)15-9-30-24(40)18-34-12-3-6-21(37)27(34)43/h1-6,10-12,35-37H,7-9,13-18H2,(H,28,38)(H,29,39)(H,30,40) N-[2-[bis[2-[[2-(3-hydroxy-2-oxopyridin-1-yl)acetyl]amino]ethyl]amino]ethyl]-2-(3-hydroxy-2-oxopyridin-1-yl)acetamide C1=CN(C(=O)C(=C1)O)CC(=O)NCCN(CCNC(=O)CN2C=CC=C(C2=O)O)CCNC(=O)CN3C=CC=C(C3=O)O -1.600 3086455 MESH:(3086455);PUBCHEM:(3086455);DSSTox:(DTXSID00243955);PUBMED:(null) 137438953542 600.241 607 10.117 731129944012221193 731117833919814838 6948 +1 1 0.118 0.118 -489.523 1.000 1.000 88.841 C34H34F2N4O6 [M + K]+ C34H34F2KN4O6+ CXQHYVUVSFXTMY InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42) 1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ium-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide COC1=CC2=C(C=CN=C2C=C1OCCCN3CCOCC3)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F 5.500 42642645;76974270;72200174 PUBCHEMANNOTATIONBIO;NORMAN:(NS00072564);HMDB:(HMDB0252437);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(42642645);CHEBI:(91418);MESH:(42642645);PUBCHEM:(42642645 76974270 72200174);DSSTox:(DTXSID20918193);PUBCHEMANNOTATIONDRUG;PUBMED 137560850542 671.206 607 10.117 731130191987864745 731117833957563578 6949 +1 1 -Infinity -Infinity -487.502 1.000 0.999 95.269 C13H20N3O5 [M + H]+ C13H21N3O5+ YYRAZYXQKFCQSH InChI=1S/C13H20N3O5/c1-5(14)10(18)15-6(2)11(19)16-13(12(20)21)4-9(17)7-3-8(7)13/h3,5-9,17H,4,14H2,1-2H3,(H,15,18)(H,16,19)(H,20,21) CC(C(=O)NC(C)C(=O)NC1(CC(C2C1[CH]2)O)C(=O)O)N -3.900 58403704 PUBCHEM:(58403704) 2 299.148 607 10.118 731129956213451652 731117834079198406 6952 +1 1 0.059 0.059 -315.823 1.000 1.000 48.543 C16H18FN3O [M + H]+ C16H19FN3O+ KINRHQVPPKTARV InChI=1S/C16H18FN3O/c17-14-4-2-1-3-13(14)16-19-18-15(21-16)12-7-8-20(10-12)9-11-5-6-11/h1-4,11-12H,5-10H2 2-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole C1CC1CN2CCC(C2)C3=NN=C(O3)C4=CC=CC=C4F 2.500 51137672;75615668 COCONUT:(CNP0298006);SUPERNATURAL:(SN0186598);PUBCHEM:(51137672 75615668) 3145730 288.150 607 10.118 731130007463652740 731117834121141450 6953 +1 1 -Infinity -Infinity -325.613 1.000 1.000 64.960 C7H9N2O5 [M + H]+ C7H10N2O5+ OPTIARYLRWUVJQ InChI=1S/C7H9N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,(H,9,10)(H,11,12)(H,13,14) [C]C(C(=O)O)NC(=O)CC(C(=O)O)N -4.100 101068264 PUBCHEM:(101068264) 2 202.058 607 10.118 731130009732771226 731117834175667406 6954 +1 1 0.990 0.990 -9.171 1.000 0.997 58.275 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 607 10.118 731130011074948517 731117834301496534 6956 +1 1 0.656 0.656 -21.201 1.000 1.000 80.855 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 607 10.118 731129873430473024 731117834347633882 6958 +1 1 0.061 0.061 -261.746 1.000 0.998 68.200 C33H39N3O6 [M + H]+ C33H40N3O6+ LUAXVXSLLCGENO InChI=1S/C33H39N3O6/c37-31-23-35(17-20-41-26-29-12-6-2-7-13-29)33(39)24-36(18-21-42-27-30-14-8-3-9-15-30)32(38)22-34(31)16-19-40-25-28-10-4-1-5-11-28/h1-15H,16-27H2 1,4,7-Tris[2-(benzyloxy)ethyl]-1,4,7-triazacyclononane-2,5,8-trione C1C(=O)N(CC(=O)N(CC(=O)N1CCOCC2=CC=CC=C2)CCOCC3=CC=CC=C3)CCOCC4=CC=CC=C4 2.600 101219364 PUBCHEM:(101219364) 2 574.290 607 10.118 731129901083519388 731117834423131358 6959 +1 1 0.052 0.061 -280.547 0.612 0.292 3.439 C16H18FN3O [M + Na]+ C16H18FN3NaO+ KINRHQVPPKTARV InChI=1S/C16H18FN3O/c17-14-4-2-1-3-13(14)16-19-18-15(21-16)12-7-8-20(10-12)9-11-5-6-11/h1-4,11-12H,5-10H2 2-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole C1CC1CN2CCC(C2)C3=NN=C(O3)C4=CC=CC=C4F 2.500 51137672;75615668 COCONUT:(CNP0298006);SUPERNATURAL:(SN0186598);PUBCHEM:(51137672 75615668) 3145730 310.132 607 10.119 731129846876334214 731117834460880098 6961 +1 1 0.035 0.035 -395.001 1.000 0.627 38.421 C27H42N4O8 [M + Na]+ C27H42N4NaO8+ GPZZGDXLEPYIJN InChI=1S/C27H42N4O8/c32-23(28-18-8-4-10-20-31(39)26(35)21-22-11-5-3-6-12-22)13-15-25(34)30(38)19-9-2-1-7-17-29-24(33)14-16-27(36)37/h3,5-6,11-12,38-39H,1-2,4,7-10,13-21H2,(H,28,32)(H,29,33)(H,36,37) C1=CC=C(C=C1)CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCCNC(=O)CCC(=O)O)O)O 0.300 163132377 COCONUT:(CNP0446753);SUPERNATURAL:(SN0112318);PUBCHEM:(163132377) 3145730 573.287 607 10.119 731129880959248715 731117834578320622 6964 +1 1 0.272 0.272 -166.651 1.000 1.000 74.509 C17H19NO4 [M + H]+ C17H20NO4+ WTBWEJYHDCSHMT InChI=1S/C17H19NO4/c1-20-14-5-3-13(4-6-14)11-18-17(19)12-22-16-9-7-15(21-2)8-10-16/h3-10H,11-12H2,1-2H3,(H,18,19) N-(4-methoxybenzyl)-2-(4-methoxyphenoxy)acetamide COC1=CC=C(C=C1)CNC(=O)COC2=CC=C(C=C2)OC 2.700 748751 SUPERNATURAL:(SN0419300);PUBCHEM:(748751);DSSTox:(DTXSID70972285);PUBMED:(null) 137440002114 302.139 607 10.119 731129948097473332 731117834616069362 6965 +1 1 -Infinity -Infinity -315.026 0.902 0.000 80.075 C15H18N5O2 [M + H]+ C15H19N5O2+ ANHFJXZQAHBNSQ InChI=1S/C15H18N5O2/c16-18-17-14(10-13-4-2-1-3-5-13)11-20-9-8-19(12-20)7-6-15(21)22/h1-5,8-9,12,14H,6-7,10-11H2,(H,21,22) 1-(3-Oxo-3-hydroxypropyl)-3-[(S)-2-azido-3-phenylpropyl]-1H-imidazole-3-ium C1=CC=C(C=C1)CC(CN2C=CN([CH]2)CCC(=O)O)N=[N+]=[N-] 3.000 102473034 PUBCHEM:(102473034) 2 301.153 607 10.120 731129852639307956 731117834658012406 6966 +1 1 0.067 0.067 -255.393 1.000 0.233 97.274 C18H18NO3 [M + H]+ C18H19NO3+ UEWXYQMNUUVSGR InChI=1S/C18H18NO3/c1-17(2)10-11(18(3,4)19(17)22)9-14-15(20)12-7-5-6-8-13(12)16(14)21/h5-10H,1-4H3 2-((1-Oxyl-2,2,5,5-tetramethyl-3-pyrrolin-3-yl)methenyl)indane-1,3-dione CC1(C=C(C(N1[O])(C)C)C=C2C(=O)C3=CC=CC=C3C2=O)C 2.300 130215 MESH:(130215);PUBCHEM:(130215);DSSTox:(DTXSID80154434);PUBMED:(null) 137438953542 297.137 607 10.120 731130095095247099 731117834699955450 6967 +1 1 0.932 0.932 -90.488 1.000 0.999 100.587 C18H19NO3 [M + Na]+ C18H19NNaO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 320.126 607 10.121 731129851779475600 731117834741898494 6968 +1 2 0.080 0.080 -503.103 0.033 0.000 21.143 C30H43N3O7 [M + K]+ C30H43KN3O7+ CFTIBXPRNRXQEG InChI=1S/C30H43N3O7/c1-8-21-29(37)40-24(16-20-12-10-9-11-13-20)30(38)39-23(15-18(4)5)27(35)32-22(14-17(2)3)26(34)33-25(19(6)7)28(36)31-21/h8-13,17-19,22-25H,14-16H2,1-7H3,(H,31,36)(H,32,35)(H,33,34) Phomalide CC=C1C(=O)OC(C(=O)OC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC(C)C)CC(C)C)CC2=CC=CC=C2 5.500 162942629;73107590;10918719;11800942 COCONUT:(CNP0212954);MiMeDB:(MMDBc0014987);SUPERNATURAL:(SN0044531);PUBCHEM:(162942629 73107590 10918719 11800942);LOTUS:(Q77560210);PUBMED 1345323074 596.272 607 10.121 731129897375754633 731117834821590278 6970 +1 1 0.048 0.054 -354.372 1.000 0.273 93.750 C35H38N2O6 [M + H]+ C35H39N2O6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 583.281 607 10.121 731129860168083687 731117834943225102 6973 +1 1 -Infinity -Infinity -269.421 1.000 1.000 19.704 C13H5Br3F3N3O4 [M + K]+ C13H5Br3F3KN3O4+ INVHIPJJDSPNJY InChI=1S/C13H5Br3F3N3O4/c14-5-1-8(15)12(9(16)2-5)20-11-7(13(17,18)19)3-6(21(23)24)4-10(11)22(25)26/h1-4,20H 2,4-Dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline C1=C(C=C(C(=C1C(F)(F)F)NC2=C(C=C(C=C2Br)Br)Br)[N+](=O)[O-])[N+](=O)[O-] 6.600 162838 PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(162838);PUBCHEM:(162838);DSSTox:(DTXSID7073567) 137510256642 599.742 607 10.122 731129999800659284 731117835039694102 6975 +1 1 0.984 0.984 -40.123 1.000 0.970 107.479 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.144 607 10.122 731129864601463048 731117835090025754 6976 +1 1 0.044 0.044 -500.316 0.999 0.984 137.279 C28H37N7O7 [M + H]+ C28H38N7O7+ KAGLSIMCIJOPKS InChI=1S/C28H37N7O7/c1-16(2)13-23(28(40)34-26(38)17(3)30-14-19-9-11-20(12-10-19)35(41)42)33-24(36)15-31-25(37)18(4)32-27(39)21-7-5-6-8-22(21)29/h5-12,16-18,23,30H,13-15,29H2,1-4H3,(H,31,37)(H,32,39)(H,33,36)(H,34,38,40) 2-Aminobenzoylalanyl-glycyl-leucyl-alanyl-4-nitrobenzylamide CC(C)CC(C(=O)NC(=O)C(C)NCC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)CNC(=O)C(C)NC(=O)C2=CC=CC=C2N 2.300 44144557 MESH:(44144557);PUBCHEM:(44144557);DSSTox:(DTXSID80143126);PUBMED:(null) 137438953542 584.284 607 10.123 731129918372440600 731117835131968798 6977 +1 1 -Infinity -Infinity -507.314 1.000 0.994 51.003 C12H20N3O5 [M + H]+ C12H21N3O5+ ARLYFBIJNHNUHY InChI=1S/C12H20N3O5/c1-6-19-8(16)7-13-9-11(2,3)15(18)12(4,5)14(9)20-10(13)17/h9H,6-7H2,1-5H3 [[1-(2-Oxo-2-ethoxyethyl)-2-oxo-5,5,7,7-tetramethyl-1,2,7,7a-tetrahydroimidazo[1,5-b][1,2,4]oxadiazole-6(5H)-yl]oxy]radical CCOC(=O)CN1C2C(N(C(N2OC1=O)(C)C)[O])(C)C 1.200 24773743 PUBCHEM:(24773743) 2 287.147 607 10.124 731130097720881424 731117835169717538 6978 +1 1 0.200 0.200 -356.518 0.977 0.730 39.439 C32H41NO9 [M + Na]+ C32H41NNaO9+ MPSHKJSRJLWFRU InChI=1S/C32H41NO9/c1-3-4-5-6-7-8-9-10-26(37)40-23(18-25(35)36)30(38)41-22-13-14-32(39)24-17-20-11-12-21(19-34)28-27(20)31(32,29(22)42-28)15-16-33(24)2/h3,11-13,23-24,29,34,39H,1,4-10,14-19H2,2H3,(H,35,36) (3S)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-dec-9-enoyloxy-4-oxobutanoic acid CN1CCC23C4C(=CCC2(C1CC5=C3C(=C(C=C5)CO)O4)O)OC(=O)C(CC(=O)O)OC(=O)CCCCCCCC=C 1.200 129175747 PUBCHEM:(129175747) 2 606.266 607 10.124 731130212414125504 731117835207466278 6979 +1 1 0.126 0.162 -280.821 1.000 0.994 39.675 C35H38N2O6 [M + Na]+ C35H38N2NaO6+ MLNXJBWXCQOCIN InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-hydroxy-3-{4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)OC 5.600 163048389;5229482;184190;441063 COCONUT:(CNP0331173);CHEBI:(845);SUPERNATURAL:(SN0228888);KEGG:(C06512);PUBCHEM:(163048389 5229482 184190 441063);DSSTox:(DTXSID40911585);LOTUS:(Q27105368) 137710534946 605.263 607 10.124 731129913578351078 731117835282963758 6981 +1 1 0.256 0.256 -198.896 1.000 1.000 105.263 C22H23NO4 [M + H]+ C22H24NO4+ XCZBBGOCLJAPNF InChI=1S/C22H23NO4/c1-3-12-25-19-8-4-18(5-9-19)16-23(2)22(24)11-7-17-6-10-20-21(15-17)27-14-13-26-20/h3-11,15H,1,12-14,16H2,2H3 (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]prop-2-enamide CN(CC1=CC=C(C=C1)OCC=C)C(=O)C=CC2=CC3=C(C=C2)OCCO3 3.600 9417507 PUBCHEM:(9417507) 2 366.170 607 10.124 731129927142730335 731117835324906802 6982 +1 1 0.135 0.173 -360.920 1.000 1.000 164.655 C24H31NO4 [M + H]+ C24H32NO4+ NCVXEYAKRVJMTQ InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3 1-(3,4-Diethoxybenzyl)-6,7-diethoxy-3,4-dihydroisoquinoline CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OCC)OCC)OCC 4.600 21246588;13492 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0243791);BloodExposome:(13492);PUBCHEM:(21246588 13492);DSSTox:(DTXSID00919961);PUBMED:(null) 137459925066 398.233 607 10.124 731130140209181245 731117835245215018 6980 +1 2 0.055 0.055 -296.837 0.214 0.143 3.754 C14H16ClN5O4S [M + H]+ C14H17ClN5O4S+ XSDAXWRCPTYNOD InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19) 2-[[4-Chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid CC(C)(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C(=CN=C2N=C(N)N)Cl 0.700 9952109 PUBCHEMANNOTATIONBIO;MESH:(9952109);PUBCHEM:(9952109);PUBMED 16777286 386.069 607 10.125 731130004905127278 731117835362655542 6983 +1 1 0.799 0.799 -65.222 1.000 1.000 230.101 C12H16O3 [M + H]+ C12H17O3+ BPLQKQKXWHCZSS InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 Elemicin COC1=CC(=CC(=C1OC)OC)CC=C 2.876 10248 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(10248);SUPERNATURAL:(SN0031867);MESH:(10248);FooDB:(FDB011932);PUBCHEM:(10248);COCONUT:(CNP0286854);NORMAN:(NS00022224);CHEBI:(4771);KEGG:(C10451);DSSTox:(DTXSID60197586);LOTUS:(Q417746);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(BPLQKQKXWHCZSS-UHFFFAOYSA-N) 138503520638 209.118 608 10.125 731130144470594135 731117835400404282 6984 +1 1 0.022 0.022 -288.150 0.995 0.984 90.563 C20H15N3O4 [M + K]+ C20H15KN3O4+ AOEIQEHYOZILKV InChI=1S/C20H15N3O4/c1-25-16-5-2-4-14(12-16)18(24)21-15-9-7-13(8-10-15)19-22-23-20(27-19)17-6-3-11-26-17/h2-12H,1H3,(H,21,24) N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3-methoxybenzamide COC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=NN=C(O3)C4=CC=CO4 3.000 661009 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(661009);PUBMED:(null) 16777282 400.069 608 10.125 731130178742252545 731117835475901758 6985 +1 2 0.096 0.096 -268.955 0.233 0.232 86.799 C31H37N5O5 [M + K]+ C31H37KN5O5+ WEORCYBDFCLEEX InChI=1S/C31H37N5O5/c1-20-27(37)33-23(18-21-10-4-2-5-11-21)30(40)36-17-9-15-26(36)29(39)34-24(19-22-12-6-3-7-13-22)31(41)35-16-8-14-25(35)28(38)32-20/h2-7,10-13,20,23-26H,8-9,14-19H2,1H3,(H,32,38)(H,33,37)(H,34,39) Versicoloritide A CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N1)CC4=CC=CC=C4)CC5=CC=CC=C5 2.500 162933338;76166833;54672119 COCONUT:(CNP0203325);MiMeDB:(MMDBc0015625);SUPERNATURAL:(SN0408167);PUBCHEM:(162933338 76166833 54672119);LOTUS:(Q77564917) 1345323010 598.240 608 10.128 731130357272803818 731117835555593542 6988 +1 1 0.336 0.336 -89.342 1.000 0.998 71.550 C14H10O3 [M + H]+ C14H11O3+ IUUKYTCQAFDOQB InChI=1S/C14H10O3/c15-8-11-3-1-2-4-12(11)10-5-6-13-14(7-10)17-9-16-13/h1-8H,9H2 2-(1,3-Benzodioxole-5-yl)benzaldehyde C1OC2=C(O1)C=C(C=C2)C3=CC=CC=C3C=O 2.800 101571010 PUBCHEM:(101571010) 2 227.071 608 10.130 731130214150567371 731117835635285326 6990 +1 1 0.849 0.849 -197.697 1.000 0.998 73.312 C18H21NO4 [M + H]+ C18H22NO4+ NCSVIEQJHMEYFR InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3 5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCCC3)OCO2 3.100 6440426;6441085;155328 COCONUT:(CNP0260915);SUPERNATURAL:(SN0241963);MESH:(6441085);PUBCHEM:(6440426 6441085 155328);LOTUS:(Q105177359 Q97118880 Q104250005);PUBMED:(null) 271581254 316.155 608 10.132 731129931957791367 731117835677228370 6991 +1 1 0.434 0.492 -68.917 1.000 0.500 107.058 C22H24O7 [M + H3N + H]+ C22H28NO7+ ONDWGDNAFRAXCN InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3 Aschantin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5 2.800 21722942;163000603;163000604;163185583;137706650;10408679;12697526;90662667;11234972;122643;374872;3836321 COCONUT:(CNP0274304);SUPERNATURAL:(SN0270032);KEGG:(C17845);MESH:(122643);PUBCHEM:(21722942 163000603 163000604 163185583 137706650 10408679 12697526 90662667 11234972 122643 374872 3836321);DSSTox:(DTXSID00156632 DTXSID20961902);LOTUS:(Q105194612 Q105194611 Q105194615 Q83024749);GNPS:(CCMSLIB00000848020);PUBMED:(null);KNAPSACK:(ONDWGDNAFRAXCN-UHFFFAOYSA-N) 137710539094 418.187 608 10.134 731129948172970816 731117835719171414 6992 +1 1 0.228 0.228 -154.903 1.000 0.999 186.891 C16H18N2O2 [M + H]+ C16H19N2O2+ ISNLLBYDLBYEHC InChI=1S/C16H18N2O2/c1-9-7-5-6-8-13(9)18-16(20)15-10(2)14(12(4)19)11(3)17-15/h5-8,17H,1-4H3,(H,18,20) 4-acetyl-3,5-dimethyl-N-(2-methylphenyl)-1H-pyrrole-2-carboxamide CC1=CC=CC=C1NC(=O)C2=C(C(=C(N2)C)C(=O)C)C 2.700 16391507 CHEBI:(93676);PUBCHEM:(16391507) 34 271.145 608 10.135 731130221293467160 731117835756920154 6993 +1 1 0.489 0.561 -102.373 1.000 0.500 186.045 C23H30O8 [M + H3N + H]+ C23H34NO8+ XYZHIKQPDFXBSJ InChI=1S/C23H30O8/c1-26-18-8-13(7-17(25)22(18)29-4)6-15-12-31-21(16(15)11-24)14-9-19(27-2)23(30-5)20(10-14)28-3/h7-10,15-16,21,24-25H,6,11-12H2,1-5H3 5-{[4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl}-2,3-dimethoxyphenol COC1=CC(=CC(=C1OC)O)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC 2.700 14655035;14655036;162858780 COCONUT:(CNP0121704);SUPERNATURAL:(SN0443837);PUBCHEM:(14655035 14655036 162858780);LOTUS:(Q105344758) 271581186 452.229 608 10.136 731130065399574480 731117835798863198 6994 +1 1 0.481 0.634 -83.219 1.000 1.000 173.600 C23H30O8 [M + H]+ C23H31O8+ XYZHIKQPDFXBSJ InChI=1S/C23H30O8/c1-26-18-8-13(7-17(25)22(18)29-4)6-15-12-31-21(16(15)11-24)14-9-19(27-2)23(30-5)20(10-14)28-3/h7-10,15-16,21,24-25H,6,11-12H2,1-5H3 5-{[4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl}-2,3-dimethoxyphenol COC1=CC(=CC(=C1OC)O)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC 2.700 14655035;14655036;162858780 COCONUT:(CNP0121704);SUPERNATURAL:(SN0443837);PUBCHEM:(14655035 14655036 162858780);LOTUS:(Q105344758) 271581186 435.202 608 10.137 731130244785764021 731117835836611938 6995 +1 1 0.087 0.175 -258.111 0.646 0.031 29.113 C23H30O8 [M + Na]+ C23H30NaO8+ HIVHBYHHZGTBDZ InChI=1S/C23H30O8/c1-26-17-7-6-13(8-18(17)27-2)21(25)16-12-31-22(15(16)11-24)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,21-22,24-25H,11-12H2,1-5H3 (3,4-dimethoxyphenyl)[4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC)O)OC 1.900 74411200;25233910;132492669 COCONUT:(CNP0172668);SUPERNATURAL:(SN0126847);PUBCHEM:(74411200 25233910 132492669);LOTUS:(Q110191909) 271581186 457.184 608 10.138 731129919945304626 731117835874360678 6996 +1 1 0.358 0.358 -258.398 1.000 1.000 120.600 C19H27NO4 [M + H]+ C19H28NO4+ VOPCQHRIMJDPRM InChI=1S/C19H27NO4/c1-18(2,3)24-17(21)20-10-8-13(9-11-20)14-6-7-15-16(12-14)23-19(4,5)22-15/h6-7,12-13H,8-11H2,1-5H3 Tert-butyl 4-(2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine-1-carboxylate CC1(OC2=C(O1)C=C(C=C2)C3CCN(CC3)C(=O)OC(C)(C)C)C 3.800 156406655 PUBCHEM:(156406655) 2 334.202 608 10.138 731129934658923154 731117835912109418 6997 +1 1 0.059 0.059 -367.680 1.000 0.594 25.403 C31H36N2O8 [M + Na]+ C31H36N2NaO8+ IFELULUYSFKZTL InChI=1S/C31H36N2O8/c1-17-11-9-13-22(27(17)38-7)25(23-14-10-12-18(2)28(23)39-8)20(4)40-31(36)19(3)33-30(35)26-29(41-21(5)34)24(37-6)15-16-32-26/h9-16,19-20,25H,1-8H3,(H,33,35) 1,1-bis(2-methoxy-3-methylphenyl)propan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate CC1=C(C(=CC=C1)C(C2=CC=CC(=C2OC)C)C(C)OC(=O)C(C)NC(=O)C3=NC=CC(=C3OC(=O)C)OC)OC 5.000 121463904 PUBCHEM:(121463904) 2 587.237 608 10.139 731129921102932563 731117835949858158 6998 +1 1 0.073 0.073 -217.253 1.000 0.333 153.626 C21H20O5 [M + H]+ C21H21O5+ ZTOSHCSZXSNVMA InChI=1S/C21H20O5/c1-4-13-7-15-19(9-18(13)26-12(2)3)23-10-16(21(15)22)14-5-6-17-20(8-14)25-11-24-17/h5-10,12H,4,11H2,1-3H3 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-(propan-2-yloxy)-4H-chromen-4-one CCC1=CC2=C(C=C1OC(C)C)OC=C(C2=O)C3=CC4=C(C=C3)OCO4 4.600 984110 COCONUT:(CNP0363978);SUPERNATURAL:(SN0479907);PUBCHEM:(984110) 3145730 353.139 609 10.143 731129942124784331 731117835987606898 6999 +1 1 0.121 0.121 -213.436 1.000 0.927 33.578 C20H20O5 [M + Na]+ C20H20NaO5+ CNPMAFLUEHEXRE InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3 Licocoumarone CC(=CCC1=C(C2=C(C=C1O)OC(=C2)C3=C(C=C(C=C3)O)O)OC)C 4.800 503731 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038755);LIPIDMAPS:(LMPK12160045);SUPERNATURAL:(SN0050706);MESH:(503731);FooDB:(FDB018169);PUBCHEM:(503731);COCONUT:(CNP0170933);CHEBI:(69098);DSSTox:(DTXSID101317566);LOTUS:(Q27137439);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CNPMAFLUEHEXRE-UHFFFAOYSA-N) 140445220990 363.121 609 10.143 731129944737835795 731117836025355638 7000 +1 3 0.013 0.013 -436.048 0.013 0.238 11.819 C26H33N5O4 [M + H]+ C26H34N5O4+ PYBNVPBCTAEKPN InChI=1S/C26H33N5O4/c1-17(27)26(35)31-14-8-13-22(31)25(34)30-21(16-19-11-6-3-7-12-19)24(33)29-20(23(28)32)15-18-9-4-2-5-10-18/h2-7,9-12,17,20-22H,8,13-16,27H2,1H3,(H2,28,32)(H,29,33)(H,30,34) CC(C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)N)N 1.478 46229263;44611434;49824337 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(46229263 44611434 49824337);PUBMED:(null) 16777282 480.260 609 10.144 731135860510070273 731117836100853118 7002 +1 1 0.025 0.025 -244.491 0.618 0.592 8.924 C24H31NO7 [M + H]+ C24H32NO7+ OIOXMVYLUXJOLX InChI=1S/C24H31NO7/c1-6-29-19(26)13-14-32-18-11-9-17(10-12-18)22-20(23(27)30-7-2)15(4)25-16(5)21(22)24(28)31-8-3/h9-12,22,25H,6-8,13-14H2,1-5H3 Diethyl 4-[4-(3-ethoxy-3-oxopropoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate CCOC(=O)CCOC1=CC=C(C=C1)C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OCC 3.400 137626834 PUBCHEM:(137626834) 2 446.218 609 10.144 731135865102833174 731117836063104378 7001 +1 1 0.063 0.063 -497.048 1.000 0.489 37.345 C31H34N2O9 [M + H]+ C31H35N2O9+ LWIJZLACHORBTR InChI=1S/C31H34N2O9/c1-19-7-5-6-8-22(19)42-31(36)21-17-24(37-2)28(38-3)29(39-4)26(21)25-20(9-10-23-27(25)41-18-40-23)30(35)33-13-11-32(12-14-33)15-16-34/h5-10,17,34H,11-16,18H2,1-4H3 Benzoic acid, 2-(5-((4-(2-hydroxyethyl)-1-piperazinyl)carbonyl)-1,3-benzodioxol-4-yl)-3,4,5-trimethoxy-, 2-methylphenyl ester CC1=CC=CC=C1OC(=O)C2=CC(=C(C(=C2C3=C(C=CC4=C3OCO4)C(=O)N5CCN(CC5)CCO)OC)OC)OC 3.600 3074362 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3074362);DSSTox:(DTXSID60166136) 137506062338 579.234 609 10.144 731129986789928107 731117836138601858 7003 +1 1 0.152 0.152 -495.109 1.000 1.000 68.621 C31H36N2O9 [M + Na]+ C31H36N2NaO9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 603.232 609 10.144 731130028078657125 731117836218293642 7005 +1 1 0.061 0.061 -465.860 1.000 0.969 51.571 C33H43N3O9 [M + H]+ C33H44N3O9+ OVCSSLIZOQTGFR InChI=1S/C33H43N3O9/c1-19(2)29-32(40)36(25(17-35(29)21(5)37)23-15-26(42-6)31(44-8)27(16-23)43-7)18-28(38)34-24(14-22-12-10-9-11-13-22)30(39)33(41)45-20(3)4/h9-13,15-17,19-20,24,29-30,39H,14,18H2,1-8H3,(H,34,38) propan-2-yl (3S)-3-[[2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetyl]amino]-2-hydroxy-4-phenylbutanoate CC(C)C1C(=O)N(C(=CN1C(=O)C)C2=CC(=C(C(=C2)OC)OC)OC)CC(=O)NC(CC3=CC=CC=C3)C(C(=O)OC(C)C)O 3.400 145789109 PUBCHEM:(145789109) 2 626.308 609 10.144 731130031236968060 731117836260236686 7006 +1 1 0.145 0.145 -540.172 1.000 1.000 54.580 C31H36N2O9 [M + H]+ C31H37N2O9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 581.250 609 10.144 731135865455154734 731117836176350598 7004 +1 1 0.548 0.587 -71.192 1.000 1.000 224.968 C22H26O7 [M - H2O + H]+ C22H25O6+ JRKSCKPVDJGMNY InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3 Rel-(7R8S7'S8'S)-4-Hydroxy-4'5'-Methylenedioxy-353'-Trimethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C 3.900 74317697;134950805;162911923;162911924;24796591 COCONUT:(CNP0180831);SUPERNATURAL:(SN0173213);PUBCHEM:(74317697 134950805 162911923 162911924 24796591);LOTUS:(Q105133962 Q105133963) 271581186 385.165 609 10.147 731130036995747485 731117836297985426 7007 +1 1 0.351 0.351 -339.112 1.000 1.000 159.260 C24H29NO6 [M + H]+ C24H30NO6+ YTSTWXPUNYOLBE InChI=1S/C24H29NO6/c1-3-29-20-12-15(9-10-18(20)26)22-21(24(28)31-13-16-6-5-11-30-16)14(2)25-17-7-4-8-19(27)23(17)22/h9-10,12,16,22,25-26H,3-8,11,13H2,1-2H3 [(2R)-oxolan-2-yl]methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate CCOC1=C(C=CC(=C1)C2C3=C(CCCC3=O)NC(=C2C(=O)OCC4CCCO4)C)O 2.800 1113335;1113336;1113337;1113338;2864984 SUPERNATURAL:(SN0460001);PUBCHEM:(1113335 1113336 1113337 1113338 2864984) 1048578 428.207 609 10.148 731129951893318493 731117836339928470 7008 +1 1 0.515 0.515 -99.969 1.000 0.500 110.887 C21H22O6 [M + H]+ C21H23O6+ IYBDDRJHJMFFBB InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3 Bursehernin COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4)OC 3.800 15941633;143315937;13916161;13916162;10883326;94504;24970520 PUBCHEMANNOTATIONBIO:(null);SUPERNATURAL:(SN0158388);MESH:(94504);PUBCHEM:(15941633 143315937 13916161 13916162 10883326 94504 24970520);GNPS:(CCMSLIB00000847665 CCMSLIB00000847667);COCONUT:(CNP0182330);METACYC:(CPD-17599);PLANTCYC:(CPD-17599);CHEBI:(90893);KEGG:(C21183);DSSTox:(DTXSID50960847);LOTUS:(Q105122629 Q27162871);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(IYBDDRJHJMFFBB-UHFFFAOYSA-N) 137761003894 371.150 609 10.149 731129928736565867 731117836415425950 7010 +1 1 0.032 0.032 -175.412 0.997 0.857 48.443 C22H26O7 [M + Na]+ C22H26NaO7+ WFZOUCNSEQSJLO InChI=1S/C22H26O7/c1-24-17-6-5-12(8-18(17)25-2)20-14-10-29-21(15(14)11-28-20)13-7-16(23)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3 5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,3-dimethoxyphenol COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)O)OC 2.600 162901383;162901384 COCONUT:(CNP0169510);SUPERNATURAL:(SN0409277);PUBCHEM:(162901383 162901384);LOTUS:(Q105304266) 271581186 425.158 609 10.151 731129930875660924 731117836495117734 7012 +1 1 0.287 0.494 -96.369 1.000 1.000 190.260 C20H20O4 [M + H]+ C20H21O4+ JETDBUNSPWMQCY InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4,6-10,12,19H,1,5,11H2,2-3H3 5-[7-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC4=C(C=C3)OCO4 4.600 52316242;52316243;52316244;52316245;51136385 COCONUT:(CNP0188379);SUPERNATURAL:(SN0163502);PUBCHEM:(52316242 52316243 52316244 52316245 51136385);LOTUS:(Q105126387) 271581186 325.144 609 10.151 731130056205660009 731117836453174690 7011 +1 1 0.045 0.045 -276.460 1.000 0.995 66.296 C14H17NO2 [M + H]+ C14H18NO2+ RLAYLYJRZGEYFU InChI=1S/C14H17NO2/c1-3-9-15-14(4-2)12(16)10-7-5-6-8-11(10)13(14)17/h5-8,15H,3-4,9H2,1-2H3 1,3-Indandione, 2-ethyl-2-(propylamino)- CCCNC1(C(=O)C2=CC=CC=C2C1=O)CC 2.700 3042218 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3042218);DSSTox:(DTXSID40207950) 137506062338 232.134 609 10.153 731130056713170816 731117836532866474 7013 +1 1 0.176 0.176 -158.458 1.000 1.000 89.879 C13H14O2 [M + H]+ C13H15O2+ ZAJTXVHECZCXLH InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3 Demethoxyencecalin CC(=O)C1=CC2=C(C=C1)OC(C=C2)(C)C 2.598 177040 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0290380);NORMAN:(NS00026217);HMDB:(HMDB0030816);CHEBI:(172443);SUPERNATURAL:(SN0465114);FooDB:(FDB002772);PUBCHEM:(177040);DSSTox:(DTXSID30172486);LOTUS:(Q67879834);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ZAJTXVHECZCXLH-UHFFFAOYSA-N) 138297999482 203.107 609 10.154 731129954326014824 731117836608363954 7015 +1 1 0.399 0.399 -77.064 1.000 1.000 189.295 C14H16O3 [M + H]+ C14H17O3+ SXVWISLKTAUXGO InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3 Citreoviripyrone B CC=CC=CC=CC1=C(C(=CC(=O)O1)OC)C 2.700 163054157;102193198 COCONUT:(CNP0339341);MiMeDB:(MMDBc0006577);SUPERNATURAL:(SN0358252);PUBCHEM:(163054157 102193198);LOTUS:(Q77375093 Q105263363) 1345323010 233.118 609 10.155 731129936118540958 731117836646112694 7016 +1 1 0.052 0.052 -627.097 1.000 0.709 47.864 C32H38N2O10 [M + Na]+ C32H38N2NaO10+ FLSODWKIGKRZGD InChI=1S/C32H38N2O10/c1-17(2)20(11-18-9-10-33-13-18)14-34-16-32(41)29(38)27(37)28(30(39)40)44-31(32)43-22-7-8-23-25(12-22)42-15-24(26(23)36)19-3-5-21(35)6-4-19/h3-9,12-13,17,20,27-29,31,34-38,41H,10-11,14-16H2,1-2H3,(H,39,40) 3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid CC(C)C(CC1=CCN=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=C(CO4)C5=CC=C(C=C5)O)O)C(=O)O)O)O)O -0.300 163127421;163127422 COCONUT:(CNP0443635);PUBCHEM:(163127421 163127422) 2097154 633.243 609 10.155 731130077676302529 731117836683861434 7017 +1 1 0.090 0.090 -256.384 0.999 0.984 43.173 C16H21NO2 [M + H]+ C16H22NO2+ AMTKJHWIWZRTEY InChI=1S/C16H21NO2/c1-13(2)16(18)19-15-9-6-10-17(12-15)11-14-7-4-3-5-8-14/h3-5,7-8,15H,1,6,9-12H2,2H3 [(3R)-1-benzylpiperidin-3-yl] 2-methylprop-2-enoate CC(=C)C(=O)OC1CCCN(C1)CC2=CC=CC=C2 3.200 16206174;93484806;93484807 NORMAN:(NS00066486);PUBCHEM:(16206174 93484806 93484807);DSSTox:(DTXSID80914070) 137439215618 260.165 609 10.156 731129954636393331 731117836721610174 7018 +1 1 0.622 0.622 -111.655 0.998 0.975 61.027 C16H17NO3 [M + H]+ C16H18NO3+ RZZOZECFGLWGQV InChI=1S/C16H17NO3/c1-20-13-8-6-12(7-9-13)10-11-17-16(19)14-4-2-3-5-15(14)18/h2-9,18H,10-11H2,1H3,(H,17,19) 2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzamide COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2O 3.300 18107456 COCONUT:(CNP0260318);SUPERNATURAL:(SN0339818);PUBCHEM:(18107456);DSSTox:(DTXSID50592541);LOTUS:(Q82486705) 137710534658 272.129 609 10.156 731129938333133493 731117836797107654 7020 +1 3 0.065 0.065 -239.649 0.095 0.015 54.683 C16H21NO2 [M + Na]+ C16H21NNaO2+ NALDMLNGLAARFY InChI=1S/C16H21NO2/c1-4-5-6-7-8-9-10-15(18)11-12-16(19)17-13-14(2)3/h11-12,14H,8-10,13H2,1-3H3,(H,17,19) N-(2-methylpropyl)-4-oxododec-2-en-8,10-diynamide CC#CC#CCCCC(=O)C=CC(=O)NCC(C)C 2.600 75078918;44603265 COCONUT:(CNP0111953);SUPERNATURAL:(SN0240197);PUBCHEM:(75078918 44603265) 3145730 282.147 609 10.156 731130080507457754 731117836759358914 7019 +1 1 0.059 0.059 -670.986 1.000 0.917 56.856 C32H38N2O10 [M + H]+ C32H39N2O10+ FLSODWKIGKRZGD InChI=1S/C32H38N2O10/c1-17(2)20(11-18-9-10-33-13-18)14-34-16-32(41)29(38)27(37)28(30(39)40)44-31(32)43-22-7-8-23-25(12-22)42-15-24(26(23)36)19-3-5-21(35)6-4-19/h3-9,12-13,17,20,27-29,31,34-38,41H,10-11,14-16H2,1-2H3,(H,39,40) 3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid CC(C)C(CC1=CCN=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=C(CO4)C5=CC=C(C=C5)O)O)C(=O)O)O)O)O -0.300 163127421;163127422 COCONUT:(CNP0443635);PUBCHEM:(163127421 163127422) 2097154 611.261 609 10.156 731129951369030482 731117836834856394 7021 +1 1 0.034 0.034 -266.533 1.000 0.999 30.686 C30H32N2O6 [M + Na]+ C30H32N2NaO6+ MEXPJPZYACDZTK InChI=1S/C30H32N2O6/c1-35-25-13-9-21(17-27(25)37-3)11-15-29(33)31-19-23-5-7-24(8-6-23)20-32-30(34)16-12-22-10-14-26(36-2)28(18-22)38-4/h5-18H,19-20H2,1-4H3,(H,31,33)(H,32,34) 3-(3,4-dimethoxyphenyl)-N-[[4-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide COC1=C(C=C(C=C1)C=CC(=O)NCC2=CC=C(C=C2)CNC(=O)C=CC3=CC(=C(C=C3)OC)OC)OC 4.668 5883484;3642150 PUBCHEM:(5883484 3642150) 2 539.216 609 10.157 731129940325427904 731117836872605134 7022 +1 1 0.040 0.040 -667.658 0.999 0.403 104.030 C33H36N2O8 [M + H]+ C33H37N2O8+ XENVNTLZTIJVOE InChI=1S/C33H36N2O8/c1-5-17(2)32(40)42-25-15-23-29(39)28-24(38)14-21(16-36)41-31(28)27(30(23)43-33(25,3)4)22(19-9-10-35-26(34)13-19)12-18-7-6-8-20(37)11-18/h5-9,11,13-14,22,25,35-37,39H,10,12,15-16,34H2,1-4H3 CC=C(C)C(=O)OC1CC2=C(C3=C(C(=C2OC1(C)C)C(CC4=CC(=CC=C4)O)C5=CCNC(=C5)N)OC(=CC3=O)CO)O 4.300 163175813;163175814 COCONUT:(CNP0473997);SUPERNATURAL:(SN0428031);PUBCHEM:(163175813 163175814) 3145730 589.256 610 10.159 731129973699505185 731117836918742482 7023 +1 1 0.081 0.101 -290.065 1.000 1.000 131.680 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.260 610 10.160 731130123893338560 731117836956491222 7024 +1 1 0.158 0.158 -64.052 1.000 1.000 132.072 C22H24O7 [M + H]+ C22H25O7+ ONDWGDNAFRAXCN InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3 Aschantin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5 2.800 21722942;163000603;163000604;163185583;137706650;10408679;12697526;90662667;11234972;122643;374872;3836321 COCONUT:(CNP0274304);SUPERNATURAL:(SN0270032);KEGG:(C17845);MESH:(122643);PUBCHEM:(21722942 163000603 163000604 163185583 137706650 10408679 12697526 90662667 11234972 122643 374872 3836321);DSSTox:(DTXSID00156632 DTXSID20961902);LOTUS:(Q105194612 Q105194611 Q105194615 Q83024749);GNPS:(CCMSLIB00000848020);PUBMED:(null);KNAPSACK:(ONDWGDNAFRAXCN-UHFFFAOYSA-N) 137710539094 401.160 610 10.161 731129959044606895 731117836998434266 7025 +1 1 0.083 0.083 -747.720 0.996 0.598 26.401 C44H46N4O9 [M + Na]+ C44H46N4NaO9+ FELRQFJTNYCUHG InChI=1S/C44H46N4O9/c1-4-21(2)43(54)56-34-17-30-39(53)37-33(52)16-27(19-49)55-41(37)38-36(31(20-50)23-6-5-7-26(51)12-23)28-10-11-47-42(46)29(28)13-24-9-8-22-15-35(45)48-18-25(22)14-32(24)44(34,3)57-40(30)38/h4-7,10-12,15-16,18,24,31-32,34,36,49-51,53H,8-9,13-14,17,19-20H2,1-3H3,(H2,45,48)(H2,46,47) 7,15-diamino-28-hydroxy-20-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-24-(hydroxymethyl)-1-methyl-26-oxo-23,32-dioxa-6,16-diazaheptacyclo[19.10.2.0²,¹².0⁴,⁹.0¹⁴,¹⁹.0²²,²⁷.0²⁹,³³]tritriaconta-4(9),5,7,14,16,18,21,24,27,29(33)-decaen-31-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1CC2=C(C3=C(C4=C2OC1(C5CC6=CN=C(C=C6CCC5CC7=C(C4C(CO)C8=CC(=CC=C8)O)C=CN=C7N)N)C)OC(=CC3=O)CO)O 4.900 162791921;162791922 COCONUT:(CNP0006726);SUPERNATURAL:(SN0083496);PUBCHEM:(162791921 162791922) 3145730 797.315 610 10.162 731129963721255867 731117837044571614 7026 +1 1 0.552 0.552 -325.680 1.000 1.000 62.945 C30H32N2O6 [M + H]+ C30H33N2O6+ DUDIWAZOEHKYGC InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3 (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4 5.100 16429349;5942305;27301823;27301825;3865241 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429349 5942305 27301823 27301825 3865241) 67108866 517.234 610 10.163 731129945278901022 731117837082320354 7027 +1 1 0.007 0.008 -328.474 0.999 0.485 226.499 C22H24NO2 [M + Na]+ C22H24NNaO2+ FHQADVMGAVYPEY InChI=1S/C22H24NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16-17H,1-4H3 CC(C)[C]=CC(C)(C)C(=NOC(=O)C1=CC=CC=C1)C2=CC=CC=C2 6.300 101003643 PUBCHEM:(101003643) 2 357.170 610 10.163 731129978669755436 731117837124263398 7028 +1 1 0.028 0.028 -529.043 0.996 0.999 84.013 C35H43N3O8 [M + H]+ C35H44N3O8+ VZNNJZGVQVNHCM InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44) CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC1C(CC2=CC=CC=C12)O)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4 2.700 17753856;101058240;10100576;445305;46936933 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00071693);PUBCHEM:(17753856 101058240 10100576 445305 46936933);PUBMED:(null) 17039426 634.313 610 10.163 731129964337818566 731117837166206442 7029 +1 1 0.223 0.223 -347.885 1.000 0.001 91.502 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ YDOTUXAWKBPQJW InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38) Alpha-Ergocryptine CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O 2.700 124541932;6602163;6604259;6604677;6852403;5317166;129635148;7067460;7067461;7067462;7067463;7067464;7067465;7067466;7067467;7148724;138969770;10875520;99049;134551;164640;441288;12309767;12309768;12309771;11885591;54502730;71316400 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0248211);MiMeDB:(MMDBc0005128);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6852403 54502730 134551 12309767 99049);SUPERNATURAL:(SN0447463);MESH:(134551 12309767);PUBCHEM:(124541932 6602163 6604259 6604677 6852403 5317166 129635148 7067460 7067461 7067462 7067463 7067464 7067465 7067466 7067467 7148724 138969770 10875520 99049 134551 164640 441288 12309767 12309768 12309771 11885591 54502730 71316400);GNPS:(CCMSLIB00003136974);COCONUT:(CNP0200787);NORMAN:(NS00014991 NS00080398);CHEBI:(95175 10276);KEGG:(C07545);DSSTox:(DTXSID00891859 DTXSID70893244);LOTUS:(Q104201595 Q27271391 Q5385811);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YDOTUXAWKBPQJW-UHFFFAOYSA-N) 138906177918 598.299 610 10.167 731130013222432211 731117837203955182 7030 +1 1 0.061 0.061 -293.418 1.000 1.000 62.239 C14H19NO5 [M + H]+ C14H20NO5+ JRUKDUAEXGBAKC InChI=1S/C14H19NO5/c1-14(2,3)20-13(18)15-11(12(16)17)9-5-7-10(19-4)8-6-9/h5-8,11H,1-4H3,(H,15,18)(H,16,17) 2-[(1-Deuterio-2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methoxyphenyl)acetic acid CC(C)(C)OC(=O)NC(C1=CC=C(C=C1)OC)C(=O)O 2.200 16244022;51441069;75650920;141599959;10912956 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16244022 51441069 75650920 141599959 10912956);DSSTox:(DTXSID40585609 DTXSID801149863) 137506062338 282.134 610 10.169 731129966787292113 731117837241703922 7031 +1 1 0.012 0.013 -287.469 0.973 0.951 8.606 C16H23NO5 [M + H]+ C16H24NO5+ CTXPLTPDOISPTE InChI=1S/C16H23NO5/c1-11(21-10-12-8-6-5-7-9-12)13(14(18)19)17-15(20)22-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19) 3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid CC(C(C(=O)O)NC(=O)OC(C)(C)C)OCC1=CC=CC=C1 2.300 67023770;6992572;6992573;12889147;1549482;1549483;1549484;11088164;36688583;59698092;84856;333680;71309322 COCONUT:(CNP0031905);NORMAN:(NS00051101);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(67023770 6992572 6992573 12889147 1549482 1549483 1549484 11088164 36688583 59698092 84856 333680 71309322);DSSTox:(DTXSID20884829 DTXSID20912196) 137508421634 310.166 610 10.169 731129967882005468 731117837279452662 7032 +1 1 0.238 0.238 -147.016 1.000 0.998 199.937 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 610 10.169 731129971426192405 731117837317201402 7033 +1 1 0.037 0.037 -405.080 1.000 0.773 114.852 C25H35NO7 [M + H]+ C25H36NO7+ LZERGKNRPCCRIG InChI=1S/C25H35NO7/c1-14-6-9-19(28)10-8-15(2)12-22(26-24(30)18(5)27)33-23-16(3)21(13-20(29)11-7-14)32-25(31)17(23)4/h6-8,10-12,16,18-22,27-29H,9,13H2,1-5H3,(H,26,30) 2,18-Seco-Lankacidinol A CC1C2CC(C=CC(=CCC(C=CC(=CC(OC1=C(C(=O)O2)C)NC(=O)C(C)O)C)O)C)O 1.900 163059142;163059143;139589503 COCONUT:(CNP0347262);SUPERNATURAL:(SN0219404);MESH:(139589503);PUBCHEM:(163059142 163059143 139589503);LOTUS:(Q105159827);PUBMED:(null) 271581254 462.249 610 10.169 731129981995838540 731117837359144446 7034 +1 1 0.100 0.117 -318.106 1.000 0.425 41.957 C36H40N2O6 [M + H]+ C36H41N2O6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 597.297 610 10.169 731129979588308033 731117837392698882 7035 +1 1 0.422 0.563 -85.069 1.000 1.000 243.141 C11H14O4 [M + H]+ C11H15O4+ DUTVTRPNMVUOIS InChI=1S/C11H14O4/c1-6-9(14-3)5-8(13)10(7(2)12)11(6)15-4/h5,13H,1-4H3 1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethan-1-one CC1=C(C=C(C(=C1OC)C(=O)C)O)OC 2.100 11287272 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0106120);HMDB:(HMDB0041406);CHEBI:(174056);SUPERNATURAL:(SN0076038);FooDB:(FDB021347);PUBCHEM:(11287272);DSSTox:(DTXSID701317702);PUBCHEMANNOTATIONDRUG:(null) 138029301802 211.097 610 10.171 731129985632300181 731117837434641926 7036 +1 1 0.070 0.081 -152.806 0.989 0.943 17.391 C23H28O7 [M + Na]+ C23H28NaO7+ RZZVNLUMKUBDHT InChI=1S/C23H28O7/c1-6-13-17(7-2)30-23(29)16(19(13)25)10-15-20(26)14(9-8-11(3)4)21(27)18(12(5)24)22(15)28/h8,25-28H,6-7,9-10H2,1-5H3 3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-5,6-diethyl-4-hydroxy-2H-pyran-2-one CCC1=C(OC(=O)C(=C1O)CC2=C(C(=C(C(=C2O)CC=C(C)C)O)C(=O)C)O)CC 4.300 71717640 COCONUT:(CNP0399539);SUPERNATURAL:(SN0339826);PUBCHEM:(71717640);LOTUS:(Q105248717);PUBMED:(null) 271581250 439.173 610 10.172 731129979399564342 731117837472390666 7037 +1 1 0.049 0.049 -409.599 0.982 0.923 49.010 C20H25NO7 [M + H]+ C20H26NO7+ LBBPSKGDOCEGNH InChI=1S/C20H25NO7/c1-10(22)11-6-8-12(9-7-11)21-17(23)15-13-14(26-19(2,3)25-13)16-18(24-15)28-20(4,5)27-16/h6-9,13-16,18H,1-5H3,(H,21,23) N-(4-acetylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecane-8-carboxamide CC(=O)C1=CC=C(C=C1)NC(=O)C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C 1.200 42580363;163072943;7024686;21205975;7296150;7296153;7296155;7296156;100857355;3146281;133268930;2131315;98184965 COCONUT:(CNP0369359);SUPERNATURAL:(SN0200763);PUBCHEM:(42580363 163072943 7024686 21205975 7296150 7296153 7296155 7296156 100857355 3146281 133268930 2131315 98184965) 3145730 392.171 610 10.172 731129984269151343 731117837510139406 7038 +1 1 0.292 0.292 -125.689 1.000 0.998 102.316 C18H18O7 [M + K]+ C18H18KO7+ WICIXKIBOGRZLQ InChI=1S/C18H18O7/c1-9(19)11-5-17(15(23-3)7-13(11)21)25-18-6-12(10(2)20)14(22)8-16(18)24-4/h5-8,21-22H,1-4H3 3,3'-Diacetyl-4,4'-di-hydroxy-6,6'-dimethoxydiphenyl ether CC(=O)C1=CC(=C(C=C1O)OC)OC2=C(C=C(C(=C2)C(=O)C)O)OC 3.200 129835023 PUBCHEM:(129835023) 2 385.069 610 10.173 731129984151710820 731117837585636886 7040 +1 1 0.220 0.220 -208.770 1.000 1.000 73.344 C18H18O7 [M + Na]+ C18H18NaO7+ RMVXQVNGKWJVSB InChI=1S/C18H18O7/c1-11(19)24-16-9-8-15(21)17(25-12(2)20)14(16)10-23-18(22)13-6-4-3-5-7-13/h3-10,15-17,21H,1-2H3 Cleistdienol A CC(=O)OC1C=CC(C(C1=COC(=O)C2=CC=CC=C2)OC(=O)C)O 0.900 137647258;132849052 SUPERNATURAL:(SN0329701);PUBCHEM:(137647258 132849052);PUBMED:(null) 1048642 369.095 610 10.173 731129987926584509 731117837547888146 7039 +1 1 0.334 0.334 -203.205 1.000 0.186 87.525 C18H18O7 [M + H]+ C18H19O7+ RMVXQVNGKWJVSB InChI=1S/C18H18O7/c1-11(19)24-16-9-8-15(21)17(25-12(2)20)14(16)10-23-18(22)13-6-4-3-5-7-13/h3-10,15-17,21H,1-2H3 Cleistdienol A CC(=O)OC1C=CC(C(C1=COC(=O)C2=CC=CC=C2)OC(=O)C)O 0.900 137647258;132849052 SUPERNATURAL:(SN0329701);PUBCHEM:(137647258 132849052);PUBMED:(null) 1048642 347.113 610 10.173 731129955798215546 731117837627579930 7041 +1 2 0.163 0.163 -137.379 0.115 0.333 71.208 C16H14O5 [M + H]+ C16H15O5+ CGARGJZZBOHMIZ InChI=1S/C16H14O5/c1-19-15(17)11-3-7-13(8-4-11)21-14-9-5-12(6-10-14)16(18)20-2/h3-10H,1-2H3 methyl 4-[4-(methoxycarbonyl)phenoxy]benzoate COC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)OC 3.233 84405 COCONUT:(CNP0229278);NORMAN:(NS00055436);SUPERNATURAL:(SN0044775);PUBCHEM:(84405);DSSTox:(DTXSID90932124);PUBMED:(null) 137442361410 287.092 610 10.173 731129958109277071 731117837665328670 7042 +1 1 0.245 0.245 -217.374 0.995 0.491 80.232 C16H16O6 [M + H]+ C16H17O6+ BEAWCJLFOGVYMB InChI=1S/C16H16O6/c1-10(17)22-14-8-7-13(18)15(19)12(14)9-21-16(20)11-5-3-2-4-6-11/h2-9,13-15,18-19H,1H3 Cleistodienediol CC(=O)OC1C=CC(C(C1=COC(=O)C2=CC=CC=C2)O)O 0.400 132849051 SUPERNATURAL:(SN0023009);PUBCHEM:(132849051);PUBMED:(null) 1048642 305.103 610 10.173 731129985137372282 731117837703077410 7043 +1 1 0.189 0.189 -225.702 1.000 0.113 81.647 C18H18O7 [M + H3N + H]+ C18H22NO7+ RMVXQVNGKWJVSB InChI=1S/C18H18O7/c1-11(19)24-16-9-8-15(21)17(25-12(2)20)14(16)10-23-18(22)13-6-4-3-5-7-13/h3-10,15-17,21H,1-2H3 Cleistdienol A CC(=O)OC1C=CC(C(C1=COC(=O)C2=CC=CC=C2)OC(=O)C)O 0.900 137647258;132849052 SUPERNATURAL:(SN0329701);PUBCHEM:(137647258 132849052);PUBMED:(null) 1048642 364.140 610 10.175 731129969194822658 731117837786963498 7045 +1 1 0.291 0.291 -137.395 1.000 1.000 231.633 C23H28O7 [M + H]+ C23H29O7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 417.192 611 10.177 731130021103529528 731117837828906542 7046 +1 1 0.038 0.038 -448.413 1.000 0.961 58.845 C27H33NO6 [M + H]+ C27H34NO6+ BTOAVXHUFAVBMQ InChI=1S/C27H33NO6/c1-4-6-7-8-9-12-22(29)24-21-16-18-15-19(11-5-2)28(14-10-13-23(30)31)17-20(18)25(32)27(21,3)34-26(24)33/h5,11,15-17H,4,6-10,12-14H2,1-3H3,(H,30,31) 4-[9a-methyl-3-octanoyl-2,9-dioxo-6-(prop-1-en-1-yl)-2H,7H,9H,9aH-furo[3,2-g]isoquinolin-7-yl]butanoic acid CCCCCCCC(=O)C1=C2C=C3C=C(N(C=C3C(=O)C2(OC1=O)C)CCCC(=O)O)C=CC 4.300 162823165;75528769 COCONUT:(CNP0086782);SUPERNATURAL:(SN0035075);PUBCHEM:(162823165 75528769) 3145730 468.239 611 10.178 731129983317044312 731117837866655282 7047 +1 1 0.084 0.084 -413.673 1.000 0.996 47.026 C27H33NO7 [M + H]+ C27H34NO7+ XTBIGWUJSMQMKL InChI=1S/C27H33NO7/c1-2-20(29)9-5-3-7-11-25-26(35-25)12-8-4-6-10-21(30)24(33)18-28-27(34)16-14-19-13-15-22(31)23(32)17-19/h2,13-17,20-21,24-26,29-33H,1,4,6,8,10-12,18H2,(H,28,34) C=CC(C#CC#CCC1C(O1)CCCCCC(C(CNC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O 2.500 163177213;163177214;163177215;163177216;76401269;56776289 COCONUT:(CNP0474872);SUPERNATURAL:(SN0439339);PUBCHEM:(163177213 163177214 163177215 163177216 76401269 56776289) 3145730 484.234 611 10.178 731129989486865620 731117837946347066 7049 +1 1 0.345 0.345 -120.097 1.000 0.500 177.487 C23H28O7 [M + H3N + H]+ C23H32NO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 434.218 611 10.178 731130019715214876 731117837908598326 7048 +1 1 0.012 0.012 -411.438 0.987 0.032 158.267 C19H29N3O6 [M + Na]+ C19H29N3NaO6+ CBVHKNYOYHGKNP InChI=1S/C19H29N3O6/c1-3-27-18(25)22-7-4-19(5-8-22)15(14(2)17(24)28-19)16(23)20-6-9-21-10-12-26-13-11-21/h3-13H2,1-2H3,(H,20,23) Ethyl 3-methyl-4-{[(2-morpholin-4-ylethyl)amino]carbonyl}-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate CCOC(=O)N1CCC2(CC1)C(=C(C(=O)O2)C)C(=O)NCCN3CCOCC3 -0.100 46275319 SUPERNATURAL:(SN0041470);PUBCHEM:(46275319) 1048578 418.195 611 10.178 731130016598846970 731117837984095806 7050 +1 1 0.922 0.922 -14.395 1.000 1.000 81.694 C16H19NO3 [M + H]+ C16H20NO3+ WHAAPCGHVWVUEX InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) Piperlonguminine CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.122 5320621;24180653;88780278;276752;24763329;24763330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030187);BloodExposome:(5320621);SUPERNATURAL:(SN0410048);MESH:(5320621);FooDB:(FDB002005);PUBCHEM:(5320621 24180653 88780278 276752 24763329 24763330);GNPS:(CCMSLIB00000080181);COCONUT:(CNP0230795);CHEBI:(173942);DSSTox:(DTXSID401021742);LOTUS:(Q15425267 Q105305172 Q104200215 Q105305175);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHAAPCGHVWVUEX-UHFFFAOYSA-N) 138301935742 274.144 611 10.181 731129985485499530 731117838109924934 7053 +1 1 0.678 0.832 -58.522 1.000 1.000 221.049 C22H26O6 [M + H]+ C22H27O6+ WHNJCTMEGTVMBR InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(23-3)22(25-5)19(10-15)24-4)28-20(12)14-6-7-16-17(8-14)27-11-26-16/h6-10,12-13,20-21H,11H2,1-5H3 5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 154809472;77106968;102445801;162900930;138108114 COCONUT:(CNP0168971);SUPERNATURAL:(SN0410471);PUBCHEM:(154809472 77106968 102445801 162900930 138108114);LOTUS:(Q105305444) 271581186 387.181 611 10.182 731130051147329285 731117838156062282 7054 +1 1 0.154 0.154 -198.557 1.000 1.000 130.954 C19H17NO5 [M + H]+ C19H18NO5+ LSEGVWXELQGKLS InChI=1S/C19H17NO5/c1-22-15-11-17(24-3)16(23-2)10-13(15)9-14-19(21)25-18(20-14)12-7-5-4-6-8-12/h4-11H,1-3H3 4-(2,4,5-Trimethoxybenzylidene)-2-phenyl-2-oxazolin-5-one COC1=CC(=C(C=C1C=C2C(=O)OC(=N2)C3=CC=CC=C3)OC)OC 3.500 1549395;1549396;332209 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(1549395 1549396 332209);DSSTox:(DTXSID90364305) 137506062338 340.118 611 10.182 731130056545398645 731117838193811022 7055 +1 1 0.040 0.040 -385.779 0.649 0.954 73.355 C20H34O9 [M + H]+ C20H35O9+ NPNFQVKHALIBBB InChI=1S/C20H34O9/c21-10-3-1-9(2-4-10)19-16(29-20-18(26)17(25)14(24)8-27-20)7-12-13(23)5-11(22)6-15(12)28-19/h9-26H,1-8H2 2-[[5,7-dihydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol C1CC(CCC1C2C(CC3C(CC(CC3O2)O)O)OC4C(C(C(CO4)O)O)O)O -1.500 163122080;163122081;163122082;163122083 COCONUT:(CNP0440222);SUPERNATURAL:(SN0037281);PUBCHEM:(163122080 163122081 163122082 163122083) 3145730 419.227 611 10.184 731129991198141663 731117838273502806 7057 +1 1 -Infinity -Infinity -407.562 1.000 1.000 139.191 C16H31F2N5O4 [M + Na]+ C16H31F2N5NaO4+ VSYXNSCGQZXYFD InChI=1S/C16H31F2N5O4/c1-7(20)10-4-3-8(21)15(26-10)27-13-9(22)5-16(17,18)14(12(13)25)23(2)11(24)6-19/h7-10,12-15,25H,3-6,19-22H2,1-2H3 3,3-Difluoro-3-demethoxysporaricin A CC(C1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN)(F)F)N)N)N -2.700 3068833 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3068833);DSSTox:(DTXSID001003994) 137506062338 418.223 611 10.184 731130308878923758 731117838231559762 7056 +1 1 0.095 0.095 -220.381 0.998 0.993 52.659 C21H24O6 [M + Na]+ C21H24NaO6+ BXZTVDWJXIYBAO InChI=1S/C21H24O6/c1-24-14-8-10-20(26-3)16(12-14)18(22)6-5-7-19(23)17-13-15(25-2)9-11-21(17)27-4/h8-13H,5-7H2,1-4H3 1,5-Bis(2,5-dimethoxyphenyl)pentane-1,5-dione COC1=CC(=C(C=C1)OC)C(=O)CCCC(=O)C2=C(C=CC(=C2)OC)OC 3.100 2729481 NORMAN:(NS00016249);PUBCHEM:(2729481);DSSTox:(DTXSID10369599);PUBMED:(null) 137439215682 395.147 611 10.186 731130002933804375 731117838474829406 7059 +1 1 0.126 0.169 -154.255 1.000 1.000 164.171 C20H22O4 [M + H]+ C20H23O4+ ASUIJWWJFVZGGG InChI=1S/C20H22O4/c1-4-5-14-9-16(20(21)19(11-14)22-3)13(2)8-15-6-7-17-18(10-15)24-12-23-17/h4,6-7,9-11,13,21H,1,5,8,12H2,2-3H3 2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-6-methoxy-4-(prop-2-en-1-yl)phenol CC(CC1=CC2=C(C=C1)OCO2)C3=C(C(=CC(=C3)CC=C)OC)O 5.000 52316240;52316241;51136489 COCONUT:(CNP0297868);SUPERNATURAL:(SN0014446);PUBCHEM:(52316240 52316241 51136489) 3145730 327.160 611 10.187 731129988811582664 731117838520966754 7060 +1 1 0.345 0.345 -142.671 1.000 0.500 159.094 C21H24O6 [M + H3N + H]+ C21H28NO6+ NIYWVYHPXJLJBK InChI=1S/C21H24O6/c1-5-6-12-7-14-15(11-22)20(27-21(14)18(8-12)26-4)13-9-16(24-2)19(23)17(10-13)25-3/h5-10,15,20,22-23H,11H2,1-4H3 4-[3-(hydroxymethyl)-7-methoxy-5-(prop-1-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol CC=CC1=CC2=C(C(=C1)OC)OC(C2CO)C3=CC(=C(C(=C3)OC)O)OC 3.100 162899312;162899313 COCONUT:(CNP0167145);SUPERNATURAL:(SN0246876);PUBCHEM:(162899312 162899313) 3145730 390.192 611 10.188 731130049826123509 731117838596464234 7062 +1 3 0.025 0.025 -383.983 0.194 0.232 46.982 C42H48O12 [M + H3N + H]+ C42H52NO12+ RXMFKYAIUPCRJW InChI=1S/C42H48O12/c1-10-12-14-16-22(43)25-28-20(3)21(35(4,31(25)46)34(49)38(28,7)50)18-19-24(45)27-30-37(6)32(47)26(23(44)17-15-13-11-2)29-36(5,33(27)48)41(51)40(30,9)54-42(37,52)39(29,8)53-41/h10-21,28-30,43-45,50-52H,1-9H3 Trisorbicillinone D CC=CC=CC(=C1C2C(C(C(C1=O)(C(=O)C2(C)O)C)C=CC(=C3C4C5(C(=O)C(=C(C=CC=CC)O)C6C(C3=O)(C7(C4(OC5(C6(O7)C)O)C)O)C)C)O)C)O 3.800 75233720;139584781;46855100 COCONUT:(CNP0131183);SUPERNATURAL:(SN0337887);PUBCHEM:(75233720 139584781 46855100);LOTUS:(Q77375702) 271581186 762.349 611 10.189 731129994561973507 731117838638407278 7063 +1 1 0.241 0.241 -197.289 1.000 0.999 41.935 C22H28O5 [M + Na]+ C22H28NaO5+ DMDLIQAXFOCGBP InChI=1S/C22H28O5/c1-23-19-7-5-15(11-21(19)25-3)9-17-13-27-14-18(17)10-16-6-8-20(24-2)22(12-16)26-4/h5-8,11-12,17-18H,9-10,13-14H2,1-4H3 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolane COC1=C(C=C(C=C1)CC2COCC2CC3=CC(=C(C=C3)OC)OC)OC 4.200 102531252;23244056;14213250;14213251 COCONUT:(CNP0155408);SUPERNATURAL:(SN0069428);PUBCHEM:(102531252 23244056 14213250 14213251) 3145730 395.184 611 10.190 731129995354696998 731117838671961714 7064 +1 1 0.022 0.022 -449.010 0.998 0.994 19.035 C15H16FN3O5 [M + H]+ C15H17FN3O5+ QLZXNQSTTQYOCH InChI=1S/C15H16FN3O5/c1-7(20)13(17)14-18-10(15(24)19(14)6-12(22)23)5-8-2-3-11(21)9(16)4-8/h2-5,7,13,20-21H,6,17H2,1H3,(H,22,23) 5-[1-(3-Fluoro-4-hydroxy-phenyl)-meth-(Z)-ylidene]-3,5-dihydro-imidazol-4-one CC(C(C1=NC(=CC2=CC(=C(C=C2)O)F)C(=O)N1CC(=O)O)N)O -2.600 49867301 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(49867301) 16777218 338.116 611 10.190 731129992951360746 731117838713904758 7065 +1 1 0.132 0.132 -142.734 1.000 0.010 58.853 C15H24N2O3 [M + Na]+ C15H24N2NaO3+ JZWCGYFNBKLRTO InChI=1S/C15H24N2O3/c1-11(18)13-3-9-17(10-4-13)15(20)14-5-7-16(8-6-14)12(2)19/h13-14H,3-10H2,1-2H3 1-[1-(1-Acetylpiperidine-4-carbonyl)piperidin-4-yl]ethanone CC(=O)C1CCN(CC1)C(=O)C2CCN(CC2)C(=O)C -0.100 57941140 PUBCHEM:(57941140) 2 303.169 611 10.191 731129998559145277 731117838755847802 7066 +1 1 0.550 0.550 -239.182 1.000 0.988 102.477 C23H29NO2 [M + H]+ C23H30NO2+ GNSJLHJUKJLCHK InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25) 4-(cis-4-Menthan-8-yloxy)benzanilide CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3 6.000 134935 TeroMol:(TKC084321);BloodExposome:(134935);MESH:(134935);PUBCHEM:(134935);PUBMED:(null) 12582982 352.228 612 10.193 731130003000913250 731117838797790846 7067 +1 1 0.309 0.309 -114.521 1.000 0.500 176.239 C22H28O6 [M + H3N + H]+ C22H32NO6+ AGYZMBXYRZJNNA InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3 4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C 4.000 163044947;163044948;76317427;131751451 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0326872);HMDB:(HMDB0033540);CHEBI:(175947);SUPERNATURAL:(SN0005371);FooDB:(FDB011600);PUBCHEM:(163044947 163044948 76317427 131751451);LOTUS:(Q104912107 Q110198717);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783850 406.223 612 10.193 731130014409420253 731117838881676934 7069 +1 1 0.246 0.246 -115.985 1.000 0.500 196.421 C22H26O5 [M + H]+ C22H27O5+ QBTFMURMTWNANN InChI=1S/C22H26O5/c1-4-23-22(17-6-8-19-21(11-17)27-13-25-19)15(3)14(2)9-16-5-7-18-20(10-16)26-12-24-18/h5-8,10-11,14-15,22H,4,9,12-13H2,1-3H3 5-[4-(2H-1,3-benzodioxol-5-yl)-1-ethoxy-2,3-dimethylbutyl]-2H-1,3-benzodioxole CCOC(C1=CC2=C(C=C1)OCO2)C(C)C(C)CC3=CC4=C(C=C3)OCO4 5.100 74369065;24939236 COCONUT:(CNP0314644);SUPERNATURAL:(SN0301061);PUBCHEM:(74369065 24939236);LOTUS:(Q105217996);PUBMED:(null) 271581250 371.186 612 10.193 731130140725080648 731117838839733890 7068 +1 1 0.781 0.781 -57.627 1.000 1.000 124.422 C22H28O5 [M + H]+ C22H29O5+ JLJAVUZBHSLLJL InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3 Galgravin CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 4.400 21722900;15559448;53961637;7099836;102004935;609882;101749;158504;443018;443026;11975378;11975478;44299954;44299968;44340797;158950504 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0286348);BloodExposome:(101749);CHEBI:(69669 69668 132648 9041);SUPERNATURAL:(SN0168538);KEGG:(C10892 C10879);MESH:(101749 443026 609882 11975378);PUBCHEM:(21722900 15559448 53961637 7099836 102004935 609882 101749 158504 443018 443026 11975378 11975478 44299954 44299968 44340797 158950504);DSSTox:(DTXSID401003372 DTXSID901318613 DTXSID90332044);LOTUS:(Q27138009 Q105130789 Q104396432 Q105130791 Q104400217 Q105130786 Q27108244 Q104169652 Q27138010);GNPS:(CCMSLIB00000081293 CCMSLIB00000848841);PUBMED:(null);KNAPSACK:(JLJAVUZBHSLLJL-UHFFFAOYSA-N) 137731510646 373.201 612 10.193 731129994700385552 731117838923619978 7070 +1 1 0.076 0.076 -258.968 1.000 0.828 28.639 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ HXWKOZXSDVTPBD InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36) Benzoic acid, 2,2'-((1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl)diimino)bis-, bis(1,1-dimethylethyl) ester CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C 7.000 3063814 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3063814);DSSTox:(DTXSID70144081) 137506062338 565.232 612 10.193 731130127294919115 731117838957174414 7071 +1 1 0.089 0.089 -252.092 1.000 1.000 96.046 C20H28N2O3 [M + H]+ C20H29N2O3+ NZNGXGLMKSDJCF InChI=1S/C20H28N2O3/c1-15(2)22-11-9-17-13-21(10-8-16(17)12-19(22)23)20(24)14-25-18-6-4-3-5-7-18/h3-7,15-17H,8-14H2,1-2H3 CC(C)N1CCC2CN(CCC2CC1=O)C(=O)COC3=CC=CC=C3 2.400 163152807;74505875;26742758 COCONUT:(CNP0459537);SUPERNATURAL:(SN0259435);PUBCHEM:(163152807 74505875 26742758) 3145730 345.218 612 10.196 731130023989210691 731117839003311762 7072 +1 1 0.108 0.108 -368.765 1.000 0.997 123.650 C29H29NO6 [M + H]+ C29H30NO6+ OZVLKHDFWKOPGR InChI=1S/C29H29NO6/c1-19-17-23(36-18-20-7-4-3-5-8-20)13-14-24(19)27(32)25-26(21-9-11-22(31)12-10-21)30(15-6-16-35-2)29(34)28(25)33/h3-5,7-14,17,26,31-32H,6,15-16,18H2,1-2H3 (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCCOC)C4=CC=C(C=C4)O)O 4.600 41042783;41042784;16429505;5926259;98323315;98323317;3799843 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(41042783 41042784 16429505 5926259 98323315 98323317 3799843) 67108866 488.207 612 10.196 731130061058469778 731117839083003546 7074 +1 1 0.611 0.611 -74.798 1.000 1.000 134.126 C14H12O3 [M + H]+ C14H13O3+ SBTGELISUZXRHG InChI=1S/C14H12O3/c1-9-2-4-11(14(9)15)6-10-3-5-12-13(7-10)17-8-16-12/h3,5-7H,1-2,4,8H2 (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-methylidenecyclopentan-1-one C=C1CCC(=CC2=CC3=C(C=C2)OCO3)C1=O 2.800 67064605;67064606 PUBCHEM:(67064605 67064606) 2 229.086 612 10.198 731130146437722733 731117839120752286 7075 +1 1 0.321 0.321 -198.220 1.000 0.995 138.016 C21H26N2O4 [M + H]+ C21H27N2O4+ CVSUSOFRKSXEAN InChI=1S/C21H26N2O4/c24-20(14-3-1-2-4-14)22-7-9-23(10-8-22)21(25)17-12-16(17)15-5-6-18-19(11-15)27-13-26-18/h5-6,11,14,16-17H,1-4,7-10,12-13H2 (4-(2-(Benzo[d][1,3]dioxol-5-yl)cyclopropanecarbonyl)piperazin-1-yl)(cyclopentyl)methanone C1CCC(C1)C(=O)N2CCN(CC2)C(=O)C3CC3C4=CC5=C(C=C4)OCO5 2.200 52177186;52177188;52177189;52177190;49676660 PUBCHEM:(52177186 52177188 52177189 52177190 49676660) 2 371.197 612 10.198 731130017479650820 731117839162695330 7076 +1 2 0.018 0.018 -396.466 0.052 0.101 72.027 C17H23N3O4 [M + Na]+ C17H23N3NaO4+ OUDXDPRNQTXWFE InChI=1S/C17H23N3O4/c1-11-18-19-17(24-11)13-5-6-20(10-13)9-12-7-14(21-2)16(23-4)15(8-12)22-3/h7-8,13H,5-6,9-10H2,1-4H3 2-methyl-5-{1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl}-1,3,4-oxadiazole CC1=NN=C(O1)C2CCN(C2)CC3=CC(=C(C(=C3)OC)OC)OC 1.800 51137179;75615175 COCONUT:(CNP0010745);SUPERNATURAL:(SN0275345);PUBCHEM:(51137179 75615175) 3145730 356.158 612 10.199 731130008851967377 731117839200444070 7077 +1 1 0.058 0.058 -247.858 1.000 1.000 173.904 C19H21NO4 [M + H]+ C19H22NO4+ ZMJPTYLHKJNJDP InChI=1S/C19H21NO4/c1-23-18(21)15-11-13-7-3-4-8-14(13)12-16(17(15)19(22)24-2)20-9-5-6-10-20/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3 dimethyl 8-pyrrolidin-1-yl-9H-benzo[7]annulene-6,7-dicarboxylate COC(=O)C1=CC2=CC=CC=C2CC(=C1C(=O)OC)N3CCCC3 3.000 12707777 PUBCHEM:(12707777) 2 328.155 612 10.201 731130012131913136 731117839275941550 7079 +1 1 0.021 0.032 -507.389 1.000 1.000 70.543 C32H38N2O9 [M + H]+ C32H39N2O9+ DNXIKVLOVZVMQF InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 3.838 12314696;12314697 COCONUT:(CNP0179047);SUPERNATURAL:(SN0070734);PUBCHEM:(12314696 12314697) 3145730 595.266 612 10.201 731130052665667355 731117839313690290 7080 +1 1 0.035 0.035 -348.701 1.000 1.000 142.919 C24H33NO6 [M + H]+ C24H34NO6+ RIHVEJOGUIBAQW InChI=1S/C24H33NO6/c1-13-6-5-7-19-23(13,3)9-8-14(2)24(19,4)11-15-20(28)16(10-18(27)21(15)29)25-17(12-26)22(30)31/h6,10,14,17,19,25-26,28H,5,7-9,11-12H2,1-4H3,(H,30,31) 2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]-3-hydroxypropanoic acid CC1CCC2(C(C1(C)CC3=C(C(=CC(=O)C3=O)NC(CO)C(=O)O)O)CCC=C2C)C 3.200 102376853;10071409;10252189;138606643;139291923;10717563 COCONUT:(CNP0260719);TeroMol:(TKC025693);SUPERNATURAL:(SN0183026);MESH:(10071409);PUBCHEM:(102376853 10071409 10252189 138606643 139291923 10717563);PUBMED:(null) 11534406 432.239 612 10.202 731130055920447309 731117839351439030 7081 +1 1 0.088 0.088 -292.845 1.000 1.000 51.314 C26H44N6O10 [M + H]+ C26H45N6O10+ AIIMEDSYFQMYRL InChI=1S/C26H44N6O10/c1-12(2)9-17(23(38)28-14(5)26(41)42)31-25(40)19(11-21(35)36)32-24(39)18(10-13(3)4)30-22(37)16(29-15(6)33)7-8-20(27)34/h12-14,16-19H,7-11H2,1-6H3,(H2,27,34)(H,28,38)(H,29,33)(H,30,37)(H,31,40)(H,32,39)(H,35,36)(H,41,42) Ac-Gln-Leu-Asp-Leu-Ala-OH CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C -1.054 71305080 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(71305080);PUBMED:(null) 16777282 601.318 612 10.203 731130069577101388 731117839397576378 7082 +1 2 0.046 0.046 -455.005 0.422 0.936 86.057 C29H43BN4O9 [M + H]+ C29H44BN4O9+ XZRKCVQTFJCFEV InChI=1S/C29H42BN4O9/c1-29(2,3)24(33-28(38)43-19-9-5-6-10-19)27(37)34-17-20(42-26-21-11-7-4-8-18(21)12-14-31-26)16-22(34)25(36)32-23(13-15-35)30(39,40)41/h4,7-8,11-12,14,19-20,22-24,35,39-41H,5-6,9-10,13,15-17H2,1-3H3,(H,32,36)(H,33,38)/q-1 [(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]-3-hydroxypropyl]-trihydroxyboranuide [B-](C(CCO)NC(=O)C1CC(CN1C(=O)C(C(C)(C)C)NC(=O)OC2CCCC2)OC3=NC=CC4=CC=CC=C43)(O)(O)O 3.674 45480146 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(45480146) 16777218 602.321 612 10.205 731130032646254215 731117839435325118 7083 +1 1 0.227 0.227 -152.748 1.000 1.000 181.357 C21H22O5 [M + H]+ C21H23O5+ QPBYXPLUADJZPQ InChI=1S/C21H22O5/c1-12-13(2)21(15-4-6-17-20(9-15)25-11-23-17)26-18(12)7-14-3-5-16-19(8-14)24-10-22-16/h3-6,8-9,12-13,18,21H,7,10-11H2,1-2H3 5-{5-[(2H-1,3-benzodioxol-5-yl)methyl]-3,4-dimethyloxolan-2-yl}-2H-1,3-benzodioxole CC1C(C(OC1CC2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.600 163065241;163065242 COCONUT:(CNP0356343);SUPERNATURAL:(SN0311404);PUBCHEM:(163065241 163065242) 3145730 355.154 612 10.205 731130061150744477 731117839481462466 7084 +1 5 0.036 0.088 -379.284 0.010 0.024 51.045 C32H29N3O4 [M + Na]+ C32H29N3NaO4+ JVDBMTPYDJAIHQ InChI=1S/C32H29N3O4/c1-22-8-10-24(11-9-22)21-34-29-20-25(30(36)33-19-18-23-6-4-3-5-7-23)12-17-28(29)31(37)35(32(34)38)26-13-15-27(39-2)16-14-26/h3-17,20H,18-19,21H2,1-2H3,(H,33,36) 3-(4-methoxyphenyl)-1-(4-methylbenzyl)-2,4-dioxo-N-(2-phenylethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCCC4=CC=CC=C4)C(=O)N(C2=O)C5=CC=C(C=C5)OC 5.400 20857219 SUPERNATURAL:(SN0176110);PUBCHEM:(20857219) 1048578 542.203 612 10.205 731130073045790838 731117839523405510 7085 +1 1 -Infinity -Infinity -252.136 1.000 1.000 170.735 C18H17O5 [M + H]+ C18H18O5+ YZKPZWIKGMGPQN InChI=1S/C18H17O5/c1-21-14-9-13(17(19)22-2)10-16(18(20)23-3)15(11-14)12-7-5-4-6-8-12/h4-11H,1-3H3 COC1=CC(=CC(=C([CH]1)C2=CC=CC=C2)C(=O)OC)C(=O)OC 2.700 134982264 PUBCHEM:(134982264) 2 314.115 612 10.206 731130030477799024 731117839565348554 7086 +1 1 0.789 0.888 -68.860 1.000 0.999 84.052 C17H21NO3 [M + H]+ C17H22NO3+ QHWOFMXDKFORMO InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2 Piperanine C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3 3.100 5320618;92856598;276753 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033874);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5320618);SUPERNATURAL:(SN0305839);FooDB:(FDB012066);PUBCHEM:(5320618 92856598 276753);GNPS:(CCMSLIB00000849012);COCONUT:(CNP0245662);NORMAN:(NS00097265);CHEBI:(167837);DSSTox:(DTXSID40946231);LOTUS:(Q76303594 Q82923767);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138369306730 288.159 612 10.207 731130077537890486 731117839603097294 7087 +1 1 0.267 0.267 -320.874 0.999 0.332 58.279 C32H43N5O5 [M + Na]+ C32H43N5NaO5+ FRLCQNMXSXKIGI InChI=1S/C32H43N5O5/c1-19(2)16-24-31(41)37-27(20(3)4)32(42)36-26(18-23-14-10-7-11-15-23)30(40)35-25(17-22-12-8-6-9-13-22)29(39)33-21(5)28(38)34-24/h6-15,19-21,24-27H,16-18H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)(H,36,42)(H,37,41) Cyclo[Leu-Val-Phe-Phe-Ala-] CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=CC=C3)C(C)C)CC(C)C 4.200 122227271 PUBCHEM:(122227271) 2 600.315 612 10.208 731130027562757723 731117839640846034 7088 +1 1 0.223 0.223 -195.679 1.000 1.000 95.576 C32H34N2O6 [M + H]+ C32H35N2O6+ IEIIDTPGDULIBF InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2 Chabamide G C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 4.500 102480094;162945749;162945750 COCONUT:(CNP0216231);SUPERNATURAL:(SN0143350);PUBCHEM:(102480094 162945749 162945750);LOTUS:(Q105111785) 271581186 543.250 613 10.210 731130055874309955 731117839682789078 7089 +1 1 0.055 0.064 -488.293 1.000 1.000 65.740 C33H36N2O7 [M + Na]+ C33H36N2NaO7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 595.242 613 10.212 731130089651040482 731117839716343514 7090 +1 1 0.083 0.083 -453.368 1.000 1.000 63.161 C24H35NO4 [M + H]+ C24H36NO4+ AFFNDINOYQEJPP InChI=1S/C24H35NO4/c1-5-25(6-2)18-10-17-23(3,4)29-22(27)24(28,19-11-8-7-9-12-19)20-13-15-21(26)16-14-20/h7-9,11-12,20-21,26,28H,5-6,13-16,18H2,1-4H3 [5-(Diethylamino)-2-methylpent-3-yn-2-yl] 2-hydroxy-2-(4-hydroxycyclohexyl)-2-phenylacetate CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCC(CC1)O)(C2=CC=CC=C2)O 3.200 154699472 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00117238);PUBCHEM:(154699472);PUBCHEMANNOTATIONDRUG:(null) 50593794 402.264 613 10.212 731130012660395451 731117839758286558 7091 +1 3 0.082 0.082 -453.878 0.014 0.275 29.733 C33H37F2N7O4 [M + Na]+ C33H37F2N7NaO4+ UQRCJCNVNUFYDX InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45) Golvatinib CN1CCN(CC1)C2CCN(CC2)C(=O)NC3=NC=CC(=C3)OC4=CC(=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F 4.100 16118392 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00072534);HMDB:(HMDB0252909);BloodExposome:(16118392);CHEBI:(177746);MESH:(16118392);PUBCHEM:(16118392);DSSTox:(DTXSID40239155);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741678 656.276 613 10.213 731130014593969645 731117839796035298 7092 +1 1 0.065 0.096 -331.644 1.000 1.000 132.233 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.260 613 10.213 731130149537313411 731117839837978342 7093 +1 1 0.117 0.117 -146.011 1.000 0.969 44.807 C15H17NO2 [M + H]+ C15H18NO2+ NBHBJGASBWJPOE InChI=1S/C15H17NO2/c1-4-12-16(5-2)15(17)11-8-13-6-9-14(18-3)10-7-13/h1,6-11H,5,12H2,2-3H3 (E)-N-ethyl-3-(4-methoxyphenyl)-N-prop-2-ynylprop-2-enamide CCN(CC#C)C(=O)C=CC1=CC=C(C=C1)OC 2.300 78970862 PUBCHEM:(78970862) 2 244.133 613 10.218 731130018045881871 731117839879921386 7094 +1 2 0.047 0.047 -330.887 0.041 0.240 75.698 C17H18FN3O5 [M + K]+ C17H18FKN3O5+ VCRXENKFMIAZPE InChI=1S/C17H18FN3O5/c1-9-2-4-10(5-3-9)16(24)19-15-11(18)7-21(17(25)20-15)14-6-12(23)13(8-22)26-14/h2-5,7,12-14,22-23H,6,8H2,1H3,(H,19,20,24,25) N-p-Toluoyl-5-fluoro-2'-deoxycytidine CC1=CC=C(C=C1)C(=O)NC2=NC(=O)N(C=C2F)C3CC(C(O3)CO)O 0.866 201466 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(201466);DSSTox:(DTXSID00209132) 137506062338 402.085 613 10.219 731130108806426977 731117840047693562 7098 +1 1 0.068 0.068 -225.825 0.990 0.995 105.909 C18H17ClFN3O3 [M + Na]+ C18H17ClFN3NaO3+ GGZPGQJPGPTQSY InChI=1S/C18H17ClFN3O3/c19-13-11-12(5-6-14(13)20)21-17(24)18(25)22-15-3-1-2-4-16(15)23-7-9-26-10-8-23/h1-6,11H,7-10H2,(H,21,24)(H,22,25) N-(3-chloro-4-fluorophenyl)-N'-(2-morpholin-4-ylphenyl)oxamide C1COCCN1C2=CC=CC=C2NC(=O)C(=O)NC3=CC(=C(C=C3)F)Cl 2.800 108527490 PUBCHEM:(108527490) 2 400.084 613 10.220 731130037629087400 731117840089636606 7099 +1 1 0.320 0.336 -157.621 1.000 0.995 85.238 C23H26O7 [M + Na]+ C23H26NaO7+ VPSNRNADTQYGQE InChI=1S/C23H26O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12,20H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydrofuran-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(OC(=C1C)C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 3.900 162897990;162897991 COCONUT:(CNP0165697);SUPERNATURAL:(SN0396790);PUBCHEM:(162897990 162897991);LOTUS:(Q105290977) 271581186 437.158 613 10.220 731130026455461455 731117840127385346 7100 +1 4 0.149 0.149 -134.759 0.011 0.009 13.106 C22H14N2O2S [M + Na]+ C22H14N2NaO2S+ DGULBRGHNGCPGY InChI=1S/C22H14N2O2S/c25-24-21-18(22-23-19(13-27-22)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-20(17)26-21/h1-13,25H (3Z)-N-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)-3H-benzo[f]chromen-3-imine C1=CC=C(C=C1)C2=CSC(=N2)C3=CC4=C(C=CC5=CC=CC=C54)OC3=NO 5.800 45146803 PUBCHEM:(45146803) 2 393.066 613 10.220 731130034181369493 731117840165134086 7101 +1 1 0.095 0.095 -236.084 1.000 1.000 196.779 C20H23NO4 [M + H]+ C20H24NO4+ SRSPZLZVGPJHJH InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3 Pavine COC1=C(C=C2C3CC4=CC(=C(C=C4C(N3)CC2=C1)OC)OC)OC 2.800 22298122;92162432;639263;419775;72715776;138319186;138319363 METACYC:(Arachidonate-Derived-Metabolites CPD-16445 CPD-22151 CPD-22152);CHEBI:(77048 77049 77051 76921 77050);KEGG:(C20771);PUBCHEM:(22298122 92162432 639263 419775 72715776 138319186 138319363);DSSTox:(DTXSID401046237 DTXSID701046236);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137472510306 342.170 613 10.224 731130038648303283 731117840274186002 7104 +1 1 0.047 0.047 -181.234 1.000 1.000 171.328 C27H24O6 [M + H]+ C27H25O6+ CAKRCCPIDWAISZ InChI=1S/C27H24O6/c28-22-8-1-5-19(13-22)16-31-25-11-4-12-26(32-17-20-6-2-9-23(29)14-20)27(25)33-18-21-7-3-10-24(30)15-21/h1-15,28-30H,16-18H2 3-[[2,3-Bis[(3-hydroxyphenyl)methoxy]phenoxy]methyl]phenol C1=CC(=CC(=C1)O)COC2=C(C(=CC=C2)OCC3=CC(=CC=C3)O)OCC4=CC(=CC=C4)O 5.300 139940539 PUBCHEM:(139940539) 2 445.165 613 10.224 731130054972534578 731117840311934742 7105 +1 1 0.047 0.047 -408.852 0.999 0.417 12.185 C33H45NO9 [M + Na]+ C33H45NNaO9+ ONNIMFBTDSHYJD InChI=1S/C33H45NO9/c1-17-23(42-18(2)35)14-21-22(36)13-20-16-33(5,30(40)28(38)26(17)32(21,3)4)25(37)15-24(20)43-31(41)29(39)27(34(6)7)19-11-9-8-10-12-19/h8-13,21-25,27-29,36-39H,14-16H2,1-7H3 13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)O)C(CC3O)OC(=O)C(C(C4=CC=CC=C4)N(C)C)O)C)O 1.100 5321700;102146461;101676778;101918063;162908690;162908691;15240867;78385539 COCONUT:(CNP0177347);TeroMol:(TKC006553);SUPERNATURAL:(SN0270319);PUBCHEM:(5321700 102146461 101676778 101918063 162908690 162908691 15240867 78385539);LOTUS:(Q105194964) 279969794 622.297 613 10.224 731130056146939738 731117840391626526 7107 +1 1 0.018 0.018 -174.128 1.000 0.818 10.657 C18H16O4 [M + K]+ C18H16KO4+ OJMDEDLCJJPJFR InChI=1S/C18H16O4/c19-17(20)13-4-2-1-3-9-15-10-5-6-11-16(15)12-7-8-14-18(21)22/h1-14H,(H,19,20)(H,21,22) 7-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]hepta-2,4,6-trienoic acid C1=CC=C(C(=C1)C=CC=CC=CC(=O)O)C=CC=CC(=O)O 3.800 9839140;85049853;75528783;10357202 COCONUT:(CNP0241885);SUPERNATURAL:(SN0267127);PUBCHEM:(9839140 85049853 75528783 10357202);LOTUS:(Q105193150 Q104193423) 271581186 335.068 613 10.224 731130149386318456 731117840236437262 7103 +1 1 0.685 0.772 -65.022 1.000 1.000 281.419 C18H16O4 [M + H]+ C18H17O4+ MOBDZHABRVPJCH InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3 6-ethoxy-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-2-one CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)O 3.400 688788 COCONUT:(CNP0055742);PUBCHEM:(688788) 2097154 297.113 613 10.225 731130067635138569 731117841528282914 7108 +1 1 0.076 0.076 -374.919 0.810 0.058 21.452 C32H43NO9 [M + Na]+ C32H43NNaO9+ MMDPDEYRVTTXHD InChI=1S/C32H43NO9/c1-17(35)42-31-14-21(39-4)30(37)13-19(22(31)27(30)41-28(36)18-9-7-6-8-10-18)32-20(38-3)11-12-29(16-34)15-33(2)26(32)23(31)24(40-5)25(29)32/h6-10,19-27,34,37H,11-16H2,1-5H3 8-(acetyloxy)-5-hydroxy-13-(hydroxymethyl)-6,16,18-trimethoxy-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate CC(=O)OC12CC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6N(C7)C)OC)CO)OC)O)OC 1.300 14337196;162884092;20055906 COCONUT:(CNP0150310);TeroMol:(TKC167414);SUPERNATURAL:(SN0229333);PUBCHEM:(14337196 162884092 20055906);LOTUS:(Q105167638) 279969794 608.282 613 10.225 731130068734046242 731117841566031654 7109 +1 1 0.691 0.691 -51.083 1.000 1.000 165.388 C18H21NO3 [M + H]+ C18H22NO3+ RUXALYXWBMBHLF InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,6-dien-1-one C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 3.777 129858384;85321823;131752413;10935441 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217724);HMDB:(HMDB0038647);SUPERNATURAL:(SN0335920);FooDB:(FDB018042);PUBCHEM:(129858384 85321823 131752413 10935441);DSSTox:(DTXSID901152754);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138029301834 300.160 614 10.225 731130046512623316 731117841645723434 7110 +1 1 0.036 0.036 -466.890 1.000 0.963 61.792 C25H33NO7 [M + H]+ C25H34NO7+ OWLJDBBFRJXPGM InChI=1S/C25H33NO7/c1-10(2)16(26)20(28)30-21-23(11(3)4)17(32-23)18-25(33-18)22(5)7-6-12-13(9-29-19(12)27)14(22)8-15-24(21,25)31-15/h10-11,14-18,21H,6-9,26H2,1-5H3 [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2-amino-3-methylbutanoate CC(C)C(C(=O)OC1C23C(O2)CC4C5=C(CCC4(C36C(O6)C7C1(O7)C(C)C)C)C(=O)OC5)N 1.300 134236277;134236278 PUBCHEM:(134236277 134236278);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 33554498 460.234 614 10.225 731130045027839689 731117841696055086 7111 +1 2 0.032 0.083 -235.791 0.195 0.009 74.218 C18H21NO3 [M + Na]+ C18H21NNaO3+ IODPUHWFWZSHCM InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-2,4,8-10,13H,3,5-7,11-12,14H2 1-[(2E,4E)-7-(3,4-Methylenedioxyphenyl)-2,4-Heptadienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CC=CCCC2=CC3=C(C=C2)OCO3 3.300 10447462;73097841;11779500 COCONUT:(CNP0382824);CHEBI:(70095);SUPERNATURAL:(SN0150764);PUBCHEM:(10447462 73097841 11779500);LOTUS:(Q104168965 Q27138434 Q105116600);PUBMED:(null) 271581282 322.142 614 10.226 731130132386804194 731117841737998130 7112 +1 1 0.419 0.419 -414.814 1.000 1.000 107.167 C32H40N2O4 [M + H]+ C32H41N2O4+ OGUBVLIFQZTDDU InChI=1S/C32H40N2O4/c1-32(2,3)38-31(37)34-28(22-26-17-11-6-12-18-26)29(35)23-27(21-25-15-9-5-10-16-25)30(36)33-20-19-24-13-7-4-8-14-24/h4-18,27-29,35H,19-23H2,1-3H3,(H,33,36)(H,34,37) tert-butyl N-[(2S,3S,5S)-5-benzyl-3-hydroxy-6-oxo-1-phenyl-6-(2-phenylethylamino)hexan-2-yl]carbamate CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)C(=O)NCCC3=CC=CC=C3)O 5.900 5479242;453006 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5479242 453006);DSSTox:(DTXSID50157639);PUBMED:(null) 137455730754 517.307 614 10.229 731130042070855358 731117841779941174 7113 +1 1 -Infinity -Infinity -351.111 1.000 1.000 147.151 C13H22N3O5 [M + H]+ C13H23N3O5+ YDSWFQCVHNLPJH InChI=1S/C13H22N3O5/c14-10(2-1-6-17)11(19)8-9(13(15)21)3-4-12(20)16-5-7-18/h6,9-10,14,18H,1-5,7-8H2,(H2,15,21)(H,16,20) C(CC(C(=O)CC(CCC(=O)NCCO)C(=O)N)[NH])C=O -3.400 58152092 PUBCHEM:(58152092) 2 301.163 614 10.229 731130049759014634 731117841817689914 7114 +1 1 0.058 0.058 -116.680 1.000 0.904 58.806 C14H13NO [M + H]+ C14H14NO+ GVOKLKZQHPLSAN InChI=1S/C14H13NO/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,16H N-phenyl-N-(2-phenylethenyl)hydroxylamine C1=CC=C(C=C1)C=CN(C2=CC=CC=C2)O 3.500 5705205;2750879 COCONUT:(CNP0045437);PUBCHEM:(5705205 2750879) 2097154 212.108 614 10.230 731130133305356814 731117841859632958 7115 +1 1 0.052 0.052 -464.439 1.000 0.998 21.680 C32H40N2O4 [M + Na]+ C32H40N2NaO4+ HNZFVHXWPXLMKY InChI=1S/C32H40N2O4/c1-5-33(6-2)18-10-20-37-31(35)23-14-15-24-27-16-17-28(32(36)38-21-11-19-34(7-3)8-4)25-12-9-13-26(30(25)27)29(24)22-23/h9,12-17,22H,5-8,10-11,18-21H2,1-4H3 Bis[3-(diethylamino)propyl] fluoranthene-3,8-dicarboxylate CCN(CC)CCCOC(=O)C1=CC2=C(C=C1)C3=C4C2=CC=CC4=C(C=C3)C(=O)OCCCN(CC)CC 6.500 125112 MESH:(125112);PUBCHEM:(125112);DSSTox:(DTXSID30980967);PUBMED:(null) 137438953542 539.289 614 10.233 731130056205660005 731117841905770306 7116 +1 1 0.014 0.014 -560.800 0.988 0.992 10.119 C15H22FNO4 [M + K]+ C15H22FKNO4+ XVSPEIROBXUXKM InChI=1S/C15H22FNO4/c1-14(21)11(7-8-16)13(20)17-15(14,9-18)12(19)10-5-3-2-4-6-10/h3,5,9-12,19,21H,2,4,6-8H2,1H3,(H,17,20) (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde CC1(C(C(=O)NC1(C=O)C(C2CCCC=C2)O)CCF)O 0.700 49867050 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(49867050) 16777218 338.116 614 10.234 731130049033400031 731117841943519046 7117 +1 1 0.193 0.514 -107.475 1.000 1.000 186.086 C14H19NO [M + H]+ C14H20NO+ GSESDIFGJCCBHN InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3 (2S)-1-phenyl-2-pyrrolidin-1-ylbutan-1-one CCC(C(=O)C1=CC=CC=C1)N2CCCC2 3.100 23199082;93295052;93295053 NORMAN:(NS00017906);BloodExposome:(23199082);PUBCHEM:(23199082 93295052 93295053);DSSTox:(DTXSID201016919 DTXSID40631251);PUBCHEMANNOTATIONDRUG:(null) 137476964354 218.154 614 10.237 731130133968056878 731117841993850698 7118 +1 1 0.037 0.037 -508.446 1.000 0.992 16.939 C35H40N2O6 [M + Na]+ C35H40N2NaO6+ LUOUCHOLMUUZBO InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38) 4-[5-({2-[4-(Diphenylmethoxy)piperidin-1-yl]ethyl}amino)-5-oxopenta-1,3-dien-1-yl]-2-methoxyphenyl ethyl carbonate CCOC(=O)OC1=C(C=C(C=C1)C=CC=CC(=O)NCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)OC 6.400 20839274;154197650;6439232;130639 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(6439232);MESH:(6439232);PUBCHEM:(20839274 154197650 6439232 130639);PUBMED:(null) 20971590 607.279 614 10.238 731130069254139970 731117842031599438 7119 +1 1 0.473 0.473 -60.278 1.000 1.000 103.961 C12H10O3 [M + H]+ C12H11O3+ JGTLDSRAUATRLK InChI=1S/C12H10O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-8H,9H2 (2E,4E)-5-(1,3-Benzodioxol-5-yl)-2,4-pentadienal C1OC2=C(O1)C=C(C=C2)C=CC=CC=O 2.397 5375652;608711 PUBCHEM:(5375652 608711);DSSTox:(DTXSID70346008) 137438953474 203.071 614 10.238 731130052418203408 731117842107096918 7121 +1 1 0.211 0.211 -154.062 1.000 1.000 84.692 C14H14O5 [M + H]+ C14H15O5+ BJPJLXWZMLOJNS InChI=1S/C14H14O5/c1-8(15)4-10-5-9-6-11(17-2)7-12(18-3)13(9)19-14(10)16/h5-7H,4H2,1-3H3 68-Dimethoxy-3-(2'-Oxo-Propyl)-Coumarin CC(=O)CC1=CC2=CC(=CC(=C2OC1=O)OC)OC 1.500 15946443 COCONUT:(CNP0253287);SUPERNATURAL:(SN0027369);PUBCHEM:(15946443);DSSTox:(DTXSID10580146);LOTUS:(Q77566463) 137710534658 263.092 614 10.238 731130054242725671 731117842144845658 7122 +1 1 -Infinity -Infinity -488.424 1.000 0.979 89.791 C19H17O6 [M + H]+ C19H18O6+ LROGEVSZKWLSPA InChI=1S/C19H17O6/c1-23-17-7-6-13(9-19(17)25-3)16(22)10-15(21)12-4-5-14(11-20)18(8-12)24-2/h4-11H,1-3H3 COC1=C(C=C(C=C1)C(=O)[CH]C(=O)C2=CC(=C(C=C2)C=O)OC)OC 2.500 59107820 PUBCHEM:(59107820) 2 342.110 614 10.238 731130063172399016 731117842182594398 7123 +1 1 0.625 0.625 -68.618 1.000 0.333 107.519 C23H22O6 [M + H]+ C23H23O6+ OBIUGMGQVQMVSK InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[2,3-h]chromen-4-one CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)OC)OC)C 4.000 156793 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0331148);LIPIDMAPS:(LMPK12050076);SUPERNATURAL:(SN0260810);MESH:(156793);PUBCHEM:(156793);DSSTox:(DTXSID30226352);LOTUS:(Q4859690);GNPS:(CCMSLIB00000848572);PUBMED:(null) 139874799686 395.150 614 10.238 731130187009225848 731117842224537442 7124 +1 1 0.856 0.856 -54.626 1.000 0.947 69.907 C14H17NO [M + H]+ C14H18NO+ KNOXUMZPTHELAO InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2 3-phenyl-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2=CC=CC=C2 3.002 764160;1551291;223147 COCONUT:(CNP0145231);CHEBI:(157738);SUPERNATURAL:(SN0190437);PUBCHEM:(764160 1551291 223147);LOTUS:(Q105143500 Q63409310);PUBMED:(null) 271581282 216.139 614 10.239 731130069866508375 731117842312617834 7126 +1 1 0.893 0.893 -20.058 1.000 1.000 199.393 C23H26O8 [M - H2O + H]+ C23H25O7+ DHWUVPPRBIJJKS InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3 Sesartemin COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC 2.700 118618905;118618906;118618907;118701154;42065270;42065272;92148519;92340476;92340477;92340479;12697528;12697529;73118;342737;342738;342739;3732009;138113988 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0203752);HMDB:(HMDB0038931);CHEBI:(9128);SUPERNATURAL:(SN0066185);KEGG:(C10884);FooDB:(FDB018401 FDB018402 FDB018403);PUBCHEM:(118618905 118618906 118618907 118701154 42065270 42065272 92148519 92340476 92340477 92340479 12697528 12697529 73118 342737 342738 342739 3732009 138113988);DSSTox:(DTXSID50321717 DTXSID90321716);LOTUS:(Q104980955 Q104980951 Q27108283 Q104980953 Q104980957);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(DHWUVPPRBIJJKS-UHFFFAOYSA-N) 138297737594 413.160 614 10.239 731130075755311253 731117842354560878 7127 +1 1 0.914 0.914 -16.280 1.000 1.000 161.301 C23H26O8 [M + H]+ C23H27O8+ DHWUVPPRBIJJKS InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3 Sesartemin COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC 2.700 118618905;118618906;118618907;118701154;42065270;42065272;92148519;92340476;92340477;92340479;12697528;12697529;73118;342737;342738;342739;3732009;138113988 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0203752);HMDB:(HMDB0038931);CHEBI:(9128);SUPERNATURAL:(SN0066185);KEGG:(C10884);FooDB:(FDB018401 FDB018402 FDB018403);PUBCHEM:(118618905 118618906 118618907 118701154 42065270 42065272 92148519 92340476 92340477 92340479 12697528 12697529 73118 342737 342738 342739 3732009 138113988);DSSTox:(DTXSID50321717 DTXSID90321716);LOTUS:(Q104980955 Q104980951 Q27108283 Q104980953 Q104980957);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(DHWUVPPRBIJJKS-UHFFFAOYSA-N) 138297737594 431.171 614 10.240 731130065584123872 731117842396503922 7128 +1 1 0.173 0.207 -195.690 1.000 1.000 90.918 C15H18O5 [M + H]+ C15H19O5+ KGGUASRIGLRPAX InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3 Meranzin Hydrate CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O 1.500 5070783;821433;821434 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0254461);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(821433 5070783 821434);SUPERNATURAL:(SN0184836);MESH:(5070783);PUBCHEM:(5070783 821433 821434);GNPS:(CCMSLIB00000848848 CCMSLIB00000848849);COCONUT:(CNP0310873);CHEBI:(181662);DSSTox:(DTXSID60408023);LOTUS:(Q105140761 Q105140760 Q82213380);PUBMED:(null);KNAPSACK:(KGGUASRIGLRPAX-UHFFFAOYSA-N) 137798619262 279.123 615 10.243 731130075956637855 731117842622996354 7134 +1 1 0.112 0.112 -381.194 1.000 0.995 53.767 C35H40N2O6 [M + H]+ C35H41N2O6+ LUOUCHOLMUUZBO InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38) 4-[5-({2-[4-(Diphenylmethoxy)piperidin-1-yl]ethyl}amino)-5-oxopenta-1,3-dien-1-yl]-2-methoxyphenyl ethyl carbonate CCOC(=O)OC1=C(C=C(C=C1)C=CC=CC(=O)NCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)OC 6.400 20839274;154197650;6439232;130639 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(6439232);MESH:(6439232);PUBCHEM:(20839274 154197650 6439232 130639);PUBMED:(null) 20971590 585.297 615 10.243 731130058403475335 731117842669133702 7135 +1 1 0.095 0.095 -245.468 1.000 0.121 73.028 C15H24N2O3 [M + Na]+ C15H24N2NaO3+ QFCWJEHMBAMDNC InChI=1S/C15H24N2O3/c1-5-6-15-9-16(11(2)18)7-14(4,13(15)20)8-17(10-15)12(3)19/h5-10H2,1-4H3 3,7-diacetyl-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one CCCC12CN(CC(C1=O)(CN(C2)C(=O)C)C)C(=O)C 0.100 756628 COCONUT:(CNP0345710);SUPERNATURAL:(SN0303717);PUBCHEM:(756628) 3145730 303.168 615 10.249 731130066917912566 731117842711076746 7136 +1 1 0.152 0.152 -117.329 1.000 1.000 255.269 C15H26O3 [M - H2O + H]+ C15H25O2+ UYXPDSAGXXKPIL InChI=1S/C15H26O3/c1-10-5-7-12(15(3,4)18)9-14(17)13(10)8-6-11(2)16/h10,12-13,18H,5-9H2,1-4H3 6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cycloheptan-1-one CC1CCC(CC(=O)C1CCC(=O)C)C(C)(C)O 1.600 162861575;162861576 COCONUT:(CNP0124675);TeroMol:(TKC038483);SUPERNATURAL:(SN0383873);PUBCHEM:(162861575 162861576) 11534338 237.185 615 10.251 731130064892063682 731117842748825486 7137 +1 1 0.095 0.095 -199.736 1.000 1.000 60.664 C17H19NO5 [M + H]+ C17H20NO5+ IBFUYYWEGKRFRD InChI=1S/C17H19NO5/c1-20-11-5-7-13(15(9-11)22-3)17(18-19)14-8-6-12(21-2)10-16(14)23-4/h5-10,19H,1-4H3 N-[bis(2,4-dimethoxyphenyl)methylidene]hydroxylamine COC1=CC(=C(C=C1)C(=NO)C2=C(C=C(C=C2)OC)OC)OC 3.400 88635827 PUBCHEM:(88635827) 2 318.134 615 10.253 731130072869630057 731117842790768530 7138 +1 1 0.022 0.022 -552.415 1.000 0.979 102.141 C21H27NO4S [M + H]+ C21H28NO4S+ DMVMFYWYJCPZGS InChI=1S/C21H27NO4S/c1-5-16-17(21(24)27-13-12-25-4)14(3)22-19(15-10-8-7-9-11-15)18(16)20(23)26-6-2/h7-11,16,22H,5-6,12-13H2,1-4H3 4-Ethyl-1,4-dihydro-5-[[(2-methoxyethyl)thio]carbonyl]-6-methyl-2-phenyl-3-pyridinecarboxylic acid ethyl ester CCC1C(=C(NC(=C1C(=O)OCC)C2=CC=CC=C2)C)C(=O)SCCOC 4.000 9843337;100918495;100918496 MESH:(9843337);PUBCHEM:(9843337 100918495 100918496);PUBMED:(null) 70 390.174 615 10.254 731130170664022958 731117842832711574 7139 +1 1 0.046 0.046 -179.733 0.897 0.927 7.170 C12H22N2O8 [M + H]+ C12H23N2O8+ KUIFHYPNNRVEKZ InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20) 3-[3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid CC(C(C(=O)O)N)OC1C(C(C(C(O1)CO)O)O)NC(=O)C -5.200 17759691;17759692;101084997;161762768;118147023;59716229;10914240;57389425 CHEBI:(90839 53609);PUBCHEM:(17759691 17759692 101084997 161762768 118147023 59716229 10914240 57389425);PUBMED 98 323.145 615 10.255 731130069094756407 731117842870460314 7140 +1 1 0.354 0.354 -221.643 1.000 1.000 218.617 C22H22O6 [M + H]+ C22H23O6+ VRMHCMWQHAXTOR InChI=1S/C22H22O6/c1-21-9-23-20(14-4-6-16-18(8-14)28-12-26-16)22(21,2)10-24-19(21)13-3-5-15-17(7-13)27-11-25-15/h3-8,19-20H,9-12H2,1-2H3 5-[4-(2H-1,3-benzodioxol-5-yl)-3a,6a-dimethyl-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole CC12COC(C1(COC2C3=CC4=C(C=C3)OCO4)C)C5=CC6=C(C=C5)OCO6 3.500 58725679;162854057;72402690;153103256 COCONUT:(CNP0116758);SUPERNATURAL:(SN0398151);PUBCHEM:(58725679 162854057 72402690 153103256);LOTUS:(Q105291852) 271581186 383.150 615 10.256 731130093417525485 731117842950152094 7141 +1 2 0.165 0.332 -343.006 0.015 0.019 30.858 C31H34N6O3 [M + Na]+ C31H34N6NaO3+ HLSZVIJXLSHTNC InChI=1S/C31H34N6O3/c1-22-6-5-7-23(2)29(22)40-31(38)37(26-12-14-27(39-4)15-13-26)28-16-17-32-30(34-28)33-24-8-10-25(11-9-24)36-20-18-35(3)19-21-36/h5-17H,18-21H2,1-4H3,(H,32,33,34) 2,6-dimethylphenyl N-(4-methoxyphenyl)-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)carbamate CC1=C(C(=CC=C1)C)OC(=O)N(C2=CC=C(C=C2)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C 5.900 11844350 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11844350);PUBMED:(null) 16777282 561.261 615 10.258 731130171972645829 731117842987900834 7143 +1 1 0.045 0.147 -326.148 1.000 1.000 153.896 C26H37NO8 [M + H]+ C26H38NO8+ IWDNFYTUTCUHPW InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h7-8,14-21,29-30H,6,9-12H2,1-5H3 Siwanine B CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)O)OCO5)OC(=O)C)OC)C -0.100 163104484;163104485;102317249 COCONUT:(CNP0424730);SUPERNATURAL:(SN0156859);PUBCHEM:(163104484 163104485 102317249);LOTUS:(Q105121517 Q105121515);KNAPSACK:(IWDNFYTUTCUHPW-UHFFFAOYSA-N) 271581202 492.260 615 10.258 731130127806624214 731117843029843878 7144 +1 1 0.016 0.016 -475.585 1.000 0.986 12.221 C20H27NO4 [M + Na]+ C20H27NNaO4+ WLQIMPYJCOSFHO InChI=1S/C20H27NO4/c1-19(2)9-13(19)14-15(20(14,3)4)18(24)25-10-21-16(22)11-7-5-6-8-12(11)17(21)23/h13-15H,5-10H2,1-4H3 Methanotetramethrin CC1(CC1C2C(C2(C)C)C(=O)OCN3C(=O)C4=C(C3=O)CCCC4)C 3.800 137390 MESH:(137390);PUBCHEM:(137390);DSSTox:(DTXSID801007938);PUBMED:(null) 137438953542 368.184 616 10.259 731130068356558869 731117843067592618 7145 +1 1 0.014 0.014 -276.933 0.914 0.922 34.817 C25H26N4O4 [M + K]+ C25H26KN4O4+ YHSXVQSQYZIOCP InChI=1S/C25H26N4O4/c1-17(30)26-18-9-11-19(12-10-18)27-23(31)16-29-22-8-4-3-7-20(22)21(15-24(29)32)25(33)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,30)(H,27,31) N-(4-acetamidophenyl)-2-[2-oxo-4-(piperidine-1-carbonyl)-1,2-dihydroquinolin-1-yl]acetamide CC(=O)NC1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3C(=CC2=O)C(=O)N4CCCCC4 1.600 17251102 COCONUT:(CNP0010358);SUPERNATURAL:(SN0450753);PUBCHEM:(17251102) 3145730 485.158 616 10.259 731130069900062812 731117843101147054 7146 +1 1 0.155 0.155 -159.226 1.000 1.000 99.071 C24H30O8 [M + Na]+ C24H30NaO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 469.184 616 10.260 731130101277651249 731117843176644534 7148 +1 1 0.063 0.063 -232.731 1.000 1.000 84.567 C18H15NO4 [M + H]+ C18H16NO4+ QMRWUZWWYKTVNQ InChI=1S/C18H15NO4/c1-21-15-9-11(10-16-17(15)23-7-6-22-16)8-13-12-4-2-3-5-14(12)19-18(13)20/h2-5,8-10H,6-7H2,1H3,(H,19,20) 3-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2,3-dihydro-1H-indol-2-one COC1=CC(=CC2=C1OCCO2)C=C3C4=CC=CC=C4NC3=O 2.600 71963963;49652124 COCONUT:(CNP0397100);SUPERNATURAL:(SN0309583);PUBCHEM:(71963963 49652124) 3145730 310.108 616 10.260 731130101936156988 731117843214393274 7149 +1 1 0.072 0.072 -497.645 1.000 0.946 125.077 C38H48N2O7 [M + H]+ C38H49N2O7+ ALBUXRGUBFLASV InChI=1S/C38H48N2O7/c1-38(2,3)47-37(41)40-22-20-33(36(27-40)46-26-25-45-35-15-8-5-11-30(35)13-9-21-39)29-16-18-32(19-17-29)44-24-10-23-43-28-31-12-6-7-14-34(31)42-4/h5-8,11-12,14-19,33,36H,9-10,13,20,22-28H2,1-4H3 tert-Butyl 3-{2-[2-(2-cyanoethyl)phenoxy]ethoxy}-4-{4-[3-(2-methoxybenzyloxy)propoxy]phenyl}piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(C(C1)OCCOC2=CC=CC=C2CCC#N)C3=CC=C(C=C3)OCCCOCC4=CC=CC=C4OC 6.200 68501910 PUBCHEM:(68501910) 2 645.354 616 10.261 731130111545307516 731117843260530622 7150 +1 1 0.049 0.049 -573.949 1.000 0.994 27.355 C38H48N2O7 [M + Na]+ C38H48N2NaO7+ JGXMTDDFGOABOH InChI=1S/C38H48N2O7/c1-6-7-8-13-33(41)44-24-38-17-16-29(25(2)3)34(38)30(45-35(42)27-11-9-18-39-22-27)21-37(5)31(47-37)15-14-26(4)20-32(38)46-36(43)28-12-10-19-40-23-28/h9-12,18-20,22-23,30-32,34H,6-8,13-17,21,24H2,1-5H3 7,8-Epoxy-3,12(18)-Dolabelladiene-2,10,15-Triol; (2β,7α,8β,10β)-Form, 2,10-Bis(3-Pyridinecarbonyl),15-Hexanoyl CCCCCC(=O)OCC12CCC(=C(C)C)C1C(CC3(C(O3)CCC(=CC2OC(=O)C4=CN=CC=C4)C)C)OC(=O)C5=CN=CC=C5 6.200 101341396;163000169;163000170;163000171;163195147;85434651;12111655 COCONUT:(CNP0273835);TeroMol:(TKC003959 TKC186066 TKC186067 TKC121627);SUPERNATURAL:(SN0165191);PUBCHEM:(101341396 163000169 163000170 163000171 163195147 85434651 12111655);LOTUS:(Q105127770 Q105127769) 279969794 667.336 616 10.262 731130068801155116 731117843294085058 7151 +1 1 0.087 0.087 -388.045 1.000 1.000 172.947 C20H27NO4 [M + H]+ C20H28NO4+ LFYOCZKXTODFDI InChI=1S/C20H27NO4/c1-24-17-8-6-15(13-18(17)25-2)7-9-19(22)21-12-11-20(23)10-4-3-5-16(20)14-21/h6-9,13,16,23H,3-5,10-12,14H2,1-2H3 1-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC 2.700 4366562;6570823;7001833;7965991;162937941;6081403;71964070;1764961 COCONUT:(CNP0208162);SUPERNATURAL:(SN0204420);PUBCHEM:(4366562 6570823 7001833 7965991 162937941 6081403 71964070 1764961) 3145730 346.202 616 10.263 731130080079638733 731117843340222406 7152 +1 1 0.067 0.067 -423.477 1.000 0.999 35.286 C29H30N2O5 [M + H]+ C29H31N2O5+ VAZXOAQKSHWHQJ InChI=1S/C29H30N2O5/c1-20(2)24-13-10-21(3)16-26(24)35-19-28(32)31-30-18-23-11-14-25(27(17-23)34-4)36-29(33)15-12-22-8-6-5-7-9-22/h5-18,20H,19H2,1-4H3,(H,31,32) [2-Methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate CC1=CC(=C(C=C1)C(C)C)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C=CC3=CC=CC=C3)OC 6.200 4201043;9652877;6034953 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4201043 9652877 6034953) 67108866 487.223 616 10.263 731130098429718811 731117843382165450 7153 +1 1 0.288 0.288 -278.518 1.000 0.991 140.158 C18H25NO3 [M + H]+ C18H26NO3+ PWLZXPUSJOUTMB InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20) Pipercallosidine CC(C)CNC(=O)C=CCCCCC1=CC2=C(C=C1)OCO2 4.418 5372065;584591 COCONUT:(CNP0274583);CHEBI:(69688);SUPERNATURAL:(SN0296991);PUBCHEM:(5372065 584591);LOTUS:(Q105215894 Q27138030);GNPS:(CCMSLIB00000855537);PUBMED:(null);KNAPSACK:(PWLZXPUSJOUTMB-UHFFFAOYSA-N) 271585394 304.191 616 10.264 731130074241167498 731117843424108494 7154 +1 1 0.581 0.650 -61.285 1.000 1.000 83.448 C18H16O7 [M + H]+ C18H17O7+ KQFUXLQBMQGNRT InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3 Pachypodol COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O 3.100 5281677 COCONUT:(CNP0392086);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(70007);LIPIDMAPS:(LMPK12112754);SUPERNATURAL:(SN0192474);KEGG:(C10117);MESH:(5281677);PUBCHEM:(5281677);DSSTox:(DTXSID80187388);LOTUS:(Q3036425);GNPS:(CCMSLIB00000846039);PUBMED:(null);KNAPSACK:(KQFUXLQBMQGNRT-UHFFFAOYSA-N) 139925131638 345.097 616 10.265 731130132445524460 731117843466051538 7155 +1 1 0.231 0.353 -94.242 1.000 1.000 70.556 C14H31N [M + H]+ C14H32N+ NJWMENBYMFZACG InChI=1S/C14H31N/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h15H,3-14H2,1-2H3 Diheptylamine CCCCCCCNCCCCCCC 5.500 4335839;75580 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4335839 75580);DSSTox:(DTXSID8062444) 137506062338 214.253 616 10.266 731130093597880568 731117843507994582 7156 +1 1 0.819 0.819 -52.198 1.000 0.333 181.495 C24H30O8 [M + H3N + H]+ C24H34NO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 464.228 616 10.268 731130132814623224 731117843549937626 7157 +1 1 0.469 0.469 -186.882 1.000 1.000 124.295 C17H17NO4 [M + H]+ C17H18NO4+ HEPWRCWXZRCOOD InChI=1S/C17H17NO4/c19-16(18-10-4-3-7-17(18)20)6-2-1-5-13-8-9-14-15(11-13)22-12-21-14/h2-3,6-9,11H,1,4-5,10,12H2 1-[(E)-5-(1,3-benzodioxol-5-yl)pent-2-enoyl]-2,3-dihydropyridin-6-one C1CN(C(=O)C=C1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3 2.600 163609419 PUBCHEM:(163609419) 2 300.124 616 10.269 731130119619342761 731117843587686366 7158 +1 1 0.082 0.082 -591.954 0.996 0.999 18.077 C35H42N4O7S [M + K]+ C35H42KN4O7S+ PQWSVCGBIGOYSI InChI=1S/C35H42N4O7S/c1-24(2)19-39(47(44,45)30-15-13-27(22-40)14-16-30)20-32(41)31(17-26-9-6-5-7-10-26)37-34(42)28-11-8-12-29(18-28)35(43)38(4)21-33-36-25(3)23-46-33/h5-16,18,23-24,31-32,40-41H,17,19-22H2,1-4H3,(H,37,42) N1-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-(hydroxymethyl)phenyl]sulfonyl-isobutyl-amino]propyl]-N3-methyl-N3-[(4-methyloxazol-2-yl)methyl]benzene-1,3-dicarboxamide CC1=COC(=N1)CN(C)C(=O)C2=CC=CC(=C2)C(=O)NC(CC3=CC=CC=C3)C(CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)CO)O 3.700 44611140 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44611140);PUBMED:(null) 16777282 701.237 616 10.269 731130186128421996 731117843625435106 7159 +1 1 0.100 0.100 -222.077 0.996 0.726 20.696 C24H28O8 [M + Na]+ C24H28NaO8+ PNORYAPFGPETGD InChI=1S/C24H28O8/c1-12-6-7-18-13(2)10-19(21-14(3)23(27)32-22(21)20(12)18)31-24(28)17(11-30-16(5)26)8-9-29-15(4)25/h6,8,18-22H,2-3,7,9-11H2,1,4-5H3 9-methyl-3,6-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 4-(acetyloxy)-2-[(acetyloxy)methyl]but-2-enoate CC1=CCC2C1C3C(C(CC2=C)OC(=O)C(=CCOC(=O)C)COC(=O)C)C(=C)C(=O)O3 1.800 162986816;13994657 COCONUT:(CNP0259431);TeroMol:(TKC183827);SUPERNATURAL:(SN0290298);PUBCHEM:(162986816 13994657);LOTUS:(Q105212081) 279969794 467.168 616 10.269 731130134551065138 731117843709321194 7161 +1 1 0.052 0.052 -392.790 1.000 0.981 41.578 C27H35N5O6 [M + Na]+ C27H35N5NaO6+ CMINWSPSBRREEO InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36) N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide CC(C(=O)NCC1=CC=CC=C1)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)C2=CC=C(C=C2)C(=O)NO 1.600 134823859;137704370;137349347 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134823859 137704370 137349347);PUBMED:(null) 16777282 548.248 616 10.269 731130163042972501 731117843663183846 7160 +1 1 0.080 0.080 -133.167 1.000 1.000 157.908 C13H14O3 [M + H]+ C13H15O3+ NKUGIFTZCJFJTF InChI=1S/C13H14O3/c1-9(5-4-6-11(3)14)12-8-7-10(2)13(15)16-12/h4-8H,1-3H3 CC1=CC=C(OC1=O)C(=CC=CC(=O)C)C 2.500 163111564 COCONUT:(CNP0431948);TeroMol:(TKC056690);SUPERNATURAL:(SN0248281);PUBCHEM:(163111564) 11534338 219.102 616 10.269 731130102590468422 731117843747069934 7162 +1 1 0.781 0.781 -72.903 1.000 1.000 223.970 C24H30O8 [M + H]+ C24H31O8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 447.202 616 10.271 731130230332192315 731117843826761714 7163 +1 1 0.961 0.961 -67.457 1.000 0.945 142.408 C21H25NO3 [M + H]+ C21H26NO3+ KAYVDASZRFLFRZ InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2 Dehydropipernonaline C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.300 16098225;6439947;147128 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040811);BloodExposome:(6439947);SUPERNATURAL:(SN0180668);MESH:(6439947);FooDB:(FDB020627);PUBCHEM:(16098225 6439947 147128);COCONUT:(CNP0192928);CHEBI:(174566);DSSTox:(DTXSID401315333);LOTUS:(Q76386734 Q105138044 Q105138045);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KAYVDASZRFLFRZ-UHFFFAOYSA-N) 138301931646 340.191 616 10.272 731130258471778018 731117843868704758 7165 +1 1 0.063 0.063 -482.821 1.000 1.000 61.792 C36H42N2O6 [M + H]+ C36H43N2O6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 599.312 616 10.272 731130231837947474 731117843906453498 7166 +1 1 0.020 0.020 -503.133 1.000 1.000 195.767 C20H31N3O7 [M + Na]+ C20H31N3NaO7+ HTZFGINZWSIHOB InChI=1S/C20H31N3O7/c1-2-3-4-7-13(11-17(25)26)10-16(24)22-15(12-18(27)28)20(30)23-14-8-5-6-9-21-19(14)29/h4,7,13-15H,2-3,5-6,8-12H2,1H3,(H,21,29)(H,22,24)(H,23,30)(H,25,26)(H,27,28) 3-[({2-carboxy-1-[(2-oxoazepan-3-yl)carbamoyl]ethyl}carbamoyl)methyl]oct-4-enoic acid CCCC=CC(CC(=O)NC(CC(=O)O)C(=O)NC1CCCCNC1=O)CC(=O)O 0.200 102303494;162904394;162904395 COCONUT:(CNP0172724);SUPERNATURAL:(SN0135368);PUBCHEM:(102303494 162904394 162904395);LOTUS:(Q104401848) 271581186 448.205 616 10.274 731130397559094273 731117843948396542 7167 +1 1 0.324 0.324 -272.994 1.000 1.000 57.054 C18H23NO4 [M + H]+ C18H24NO4+ AZNMXIXFMAWPME InChI=1S/C18H23NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3 5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one COC1=CC2=C(C=C1CCC=CC(=O)N3CCCCC3)OCO2 3.000 6441090;162986 COCONUT:(CNP0317241);SUPERNATURAL:(SN0019561);MESH:(6441090);PUBCHEM:(6441090 162986);LOTUS:(Q104921813 Q104921812);PUBMED:(null) 271581254 318.171 617 10.275 731130114267410835 731117843990339586 7168 +1 1 0.021 0.021 -472.379 1.000 0.459 38.627 C31H34N2O7 [M + Na]+ C31H34N2NaO7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 569.227 617 10.276 731130095657283846 731117844107780106 7170 +1 1 0.151 0.151 -216.383 1.000 1.000 160.982 C22H35NO2 [M + H]+ C22H36NO2+ HCBYYVTYBQVKDL InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h10-19,24H,2-9,20-21H2,1H3,(H,23,25) N-eicosapentaenoylethanolamine CCCCCCCCCC=CC=CC=CC=CC=CC(=O)NCCO 6.500 87172187;53869460;21158628 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0260372);BloodExposome:(53869460);PUBCHEM:(87172187 53869460 21158628);PUBMED:(null) 20971594 346.274 617 10.276 731130107237757265 731117844032282630 7169 +1 1 0.099 0.099 -404.132 1.000 1.000 34.964 C31H34N2O7 [M + H]+ C31H35N2O7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 547.244 617 10.276 731130098966589734 731117844149723150 7172 +1 1 0.179 0.179 -178.576 1.000 0.996 190.847 C22H24O6 [M + H]+ C22H25O6+ NURXSAWWSQDCDU InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3 12-methyl-8-(prop-2-en-1-yl)-11-(3,4,5-trimethoxyphenyl)-3,5,10-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-triene CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 4.600 162819450;122177529 COCONUT:(CNP0078794);SUPERNATURAL:(SN0255754);PUBCHEM:(162819450 122177529);LOTUS:(Q110178624);PUBMED:(null) 271581250 385.165 617 10.277 731130146047652450 731117844191666194 7173 +1 1 0.129 0.129 -98.687 1.000 0.500 240.278 C22H26O6 [M + H]+ C22H27O6+ KGNOEHBPKUADMW InChI=1S/C22H26O6/c1-23-17-11-15(12-18(24-2)21(17)27-5)9-7-8-10-16-13-19(25-3)22(28-6)20(14-16)26-4/h7-14H,1-6H3 1,2,3-Trimethoxy-5-[4-(3,4,5-trimethoxyphenyl)buta-1,3-dienyl]benzene COC1=CC(=CC(=C1OC)OC)C=CC=CC2=CC(=C(C(=C2)OC)OC)OC 4.700 6439147;129921 SUPERNATURAL:(SN0185040);MESH:(6439147);PUBCHEM:(6439147 129921);LOTUS:(Q105140867);PUBMED:(null) 269484102 387.181 617 10.277 731130151965815455 731117844233609238 7174 +1 1 0.267 0.267 -168.747 1.000 0.500 203.572 C23H26O7 [M + H]+ C23H27O7+ RNIZTMIJCBCDBR InChI=1S/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3 Kadsulignan L CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C 3.900 162979833;162979834;145709207;16745509;165363574;44567511;44575997;98263767;98394391;98394392;98394393;338282 COCONUT:(CNP0251883);SUPERNATURAL:(SN0330106);MESH:(338282 44567511 44575997 165363574);PUBCHEM:(162979833 162979834 145709207 16745509 165363574 44567511 44575997 98263767 98394391 98394392 98394393 338282);DSSTox:(DTXSID201028073 DTXSID401028067);LOTUS:(Q105241403 Q105241408 Q15425792 Q105241396 Q105241404);PUBMED:(null);KNAPSACK:(RNIZTMIJCBCDBR-UHFFFAOYSA-N) 137710534742 415.176 617 10.278 731130236216800889 731117844313301022 7176 +1 1 0.148 0.148 -131.329 1.000 1.000 191.572 C21H20O5 [M + H]+ C21H21O5+ ZEXXSPKCPADGND InChI=1S/C21H20O5/c1-4-16-20(12-5-6-17-19(7-12)25-10-24-17)21(23)14-8-13(11(2)3)15(22)9-18(14)26-16/h5-9,11,22H,4,10H2,1-3H3 3-(1,3-Benzodioxol-5-yl)-2-ethyl-7-hydroxy-6-propan-2-ylchromen-4-one CCC1=C(C(=O)C2=CC(=C(C=C2O1)O)C(C)C)C3=CC4=C(C=C3)OCO4 4.600 24129346 PUBCHEM:(24129346) 2 353.139 617 10.279 731130323500267538 731117844351049762 7177 +1 1 0.071 0.071 -185.829 1.000 0.500 158.752 C21H22O5 [M + H]+ C21H23O5+ LSNRKPCFLXRJGN InChI=1S/C21H22O5/c1-23-18-9-5-7-15(20(18)25-3)11-13-17(22)14-12-16-8-6-10-19(24-2)21(16)26-4/h5-14H,1-4H3 1,4-Pentadien-3-one, 1,5-bis(2,3-dimethoxyphenyl)-, (1E,4E)- COC1=CC=CC(=C1OC)C=CC(=O)C=CC2=C(C(=CC=C2)OC)OC 4.000 1125825;1125827 PUBCHEMANNOTATIONBIO:(null);MESH:(1125825);PUBCHEM:(1125825 1125827);DSSTox:(DTXSID40360554);PUBMED:(null) 137455730758 355.154 617 10.280 731130160551555875 731117844388798502 7178 +1 1 0.282 0.282 -132.402 1.000 1.000 130.205 C13H16O4 [M + H]+ C13H17O4+ KLZSQLOZYREJNN InChI=1S/C13H16O4/c1-8(9(2)14)5-10-6-11(16-3)13(15)12(7-10)17-4/h5-7,15H,1-4H3 Sacidumol A CC(=CC1=CC(=C(C(=C1)OC)O)OC)C(=O)C 2.000 11230095;72760842 COCONUT:(CNP0360412);SUPERNATURAL:(SN0189255);PUBCHEM:(11230095 72760842);LOTUS:(Q105142881) 271581186 237.112 617 10.280 731130196790342870 731117844434935850 7179 +1 1 0.042 0.042 -187.124 1.000 0.326 28.706 C21H20O4 [M + H]+ C21H21O4+ BOJUBZPEDAAMPG InChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3 Licoagrochalcone B CC1(C=CC2=C(O1)C=CC(=C2OC)C=CC(=O)C3=CC=C(C=C3)O)C 4.200 5318989;78385202 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0206199);HMDB:(HMDB0035501);CHEBI:(172559);LIPIDMAPS:(LMPK12120430);SUPERNATURAL:(SN0031046);FooDB:(FDB014188);PUBCHEM:(5318989 78385202);LOTUS:(Q76303539 Q104939272);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(BOJUBZPEDAAMPG-UHFFFAOYSA-N) 3006267450 337.144 617 10.283 731130110287016299 731117844472684590 7180 +1 1 0.537 0.537 -93.667 1.000 1.000 230.265 C22H24O7 [M + H]+ C22H25O7+ ISBKEYQPAWAMRF InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3 4-methoxy-6-[5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C 4.100 74317763;162852256;162852257;641713;24796714 COCONUT:(CNP0114716);CHEBI:(69323);SUPERNATURAL:(SN0153839);PUBCHEM:(74317763 162852256 162852257 641713 24796714);LOTUS:(Q105119373 Q27137665 Q105119374);PUBMED:(null) 271581282 401.160 617 10.286 731130164582282080 731117844518821938 7181 +1 1 0.020 0.028 -269.579 1.000 1.000 102.448 C24H26O7 [M + H]+ C24H27O7+ RKFDQABSSOQDOZ InChI=1S/C24H26O7/c1-12(2)5-7-15-20-18(10-17(27)24(15)30-4)31-19-9-16(26)14(8-6-13(3)11-25)22(28)21(19)23(20)29/h5-6,9-10,25-28H,7-8,11H2,1-4H3 Parvixanthone B CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)CO)O)O)OC)C 5.000 73078116;11732668 COCONUT:(CNP0252049);SUPERNATURAL:(SN0327668);PUBCHEM:(73078116 11732668);LOTUS:(Q105238403 Q105238404);KNAPSACK:(RKFDQABSSOQDOZ-UHFFFAOYSA-N) 271581202 427.174 617 10.287 731130173507761120 731117844657233978 7183 +1 1 0.313 0.313 -112.942 1.000 0.500 174.896 C22H28O7 [M + H3N + H]+ C22H32NO7+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 422.218 617 10.287 731130348502513956 731117844560764982 7182 +1 1 0.272 0.272 -149.303 1.000 0.500 235.692 C22H24O5 [M + H]+ C22H25O5+ XNUMJZSIIZPBPX InChI=1S/C22H24O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-12H,1-6H3 2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylfuran CC1=C(OC(=C1C)C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC 4.900 11760366 COCONUT:(CNP0138032);SUPERNATURAL:(SN0435256);PUBCHEM:(11760366);PUBMED:(null) 3145794 369.170 617 10.288 731130172316578767 731117844703371326 7185 +1 1 0.990 0.990 -9.094 1.000 0.991 55.735 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 617 10.288 731130349555284293 731117844753702978 7186 +1 1 0.035 0.035 -623.862 0.652 0.726 37.062 C35H41N3O7 [M + K]+ C35H41KN3O7+ PBJGHQYGTYIOGC InChI=1S/C35H41N3O7/c1-23(12-13-25-16-17-37-30(18-25)38-22-36-2)26(20-39)19-34-31(41)28-10-6-7-11-29(28)32(42)35(34,45-34)33(43)44-21-27(40)15-14-24-8-4-3-5-9-24/h3-11,16,18,27,36-40H,12-15,17,19-22H2,1-2H3 CC(=C(CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C(=O)OCC(CCC4=CC=CC=C4)O)CO)CCC5=CCNC(=C5)NCNC 4.200 163155832;163155833 COCONUT:(CNP0461415);SUPERNATURAL:(SN0280791);PUBCHEM:(163155832 163155833) 3145730 654.261 617 10.288 731130180608717847 731117844829200458 7188 +1 1 0.145 0.202 -429.677 0.701 0.368 94.540 C22H27NO8S [M + K]+ C22H27KNO8S+ XQGFPRPZKFBYNA InChI=1S/C22H27NO8S/c1-27-16-11-20(29-3)17(21(12-16)30-4)8-9-32(25,26)14-15-6-7-19(28-2)18(10-15)23-13-22(24)31-5/h6-12,23H,13-14H2,1-5H3 methyl 2-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetate COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC(=O)OC 2.900 76144830;71568479;54579435 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(76144830 71568479 54579435);PUBMED:(null) 67108930 504.108 617 10.289 731130157275804382 731117844871143502 7189 +1 1 0.025 0.025 -315.406 1.000 1.000 179.202 C19H21NO4 [M + H]+ C19H22NO4+ WXHXSAPVFKKPKD InChI=1S/C19H21NO4/c1-19(2,3)14-20-17(22-15-10-6-4-7-11-15)24-18(21)23-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3 [N-(2,2-dimethylpropyl)-C-phenoxycarbonimidoyl] phenyl carbonate CC(C)(C)CN=C(OC1=CC=CC=C1)OC(=O)OC2=CC=CC=C2 5.700 93482888 NORMAN:(NS00061056);PUBCHEM:(93482888) 262146 328.155 617 10.290 731130118566572446 731117844984389722 7192 +1 1 0.264 0.264 -189.087 1.000 0.500 215.423 C21H28O7 [M + C2H3N + H]+ C23H32NO7+ WCFAWYWPPQWKFT InChI=1S/C21H28O7/c1-26-18-7-5-14(9-20(18)28-3)21(16(12-24)15(10-22)11-23)13-4-6-17(25)19(8-13)27-2/h4-9,15-16,21-25H,10-12H2,1-3H3 2-[(3,4-dimethoxyphenyl)(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol COC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)O)OC)C(CO)C(CO)CO)OC 1.700 76187194;56649324;54753844 COCONUT:(CNP0131388);SUPERNATURAL:(SN0406379);PUBCHEM:(76187194 56649324 54753844);LOTUS:(Q105301399) 271581186 434.218 617 10.291 731130153735811758 731117845026332766 7193 +1 3 0.005 0.009 -574.396 0.011 0.008 11.528 C29H33FN6O5 [M + K]+ C29H33FKN6O5+ QJGUAZBCTOWVDG InChI=1S/C29H33FN6O5/c1-18-15-36(28(38)24-14-31-11-12-32-24)19(2)17-41-25-10-9-20(13-21(25)27(37)35(3)16-26(18)40-4)33-29(39)34-23-8-6-5-7-22(23)30/h5-14,18-19,26H,15-17H2,1-4H3,(H2,33,34,39) 1-(2-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea CC1CN(C(COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(CC1OC)C)C)C(=O)C4=NC=CN=C4 2.300 54632670 CHEBI:(122806);PUBCHEM:(54632670) 34 603.211 618 10.292 731130133414408730 731117845177327726 7197 +1 1 0.112 0.112 -568.833 0.996 0.913 25.374 C26H25NO8 [M + H]+ C26H26NO8+ AWZGXZFXDZKZHZ InChI=1S/C26H25NO8/c1-11-22(30)20(13(3)28)24-21(23(11)31)26(4)18(35-24)10-16(29)19(25(26)32)12(2)27-15-9-14(33-5)7-8-17(15)34-6/h7-10,27,30-31H,1-6H3 10-acetyl-4-{1-[(2,5-dimethoxyphenyl)amino]ethylidene}-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),6,10,12-tetraene-3,5-dione CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(=C(C)NC4=C(C=CC(=C4)OC)OC)C3=O)O2)C)C(=O)C)O 3.600 127253943;162925172 COCONUT:(CNP0194885);SUPERNATURAL:(SN0017619);PUBCHEM:(127253943 162925172) 3145730 480.166 618 10.292 731130156256588489 731117845139578986 7196 +1 1 0.057 0.057 -387.349 1.000 0.465 37.331 C31H36N2O8 [M + Na]+ C31H36N2NaO8+ IFELULUYSFKZTL InChI=1S/C31H36N2O8/c1-17-11-9-13-22(27(17)38-7)25(23-14-10-12-18(2)28(23)39-8)20(4)40-31(36)19(3)33-30(35)26-29(41-21(5)34)24(37-6)15-16-32-26/h9-16,19-20,25H,1-8H3,(H,33,35) 1,1-bis(2-methoxy-3-methylphenyl)propan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate CC1=C(C(=CC=C1)C(C2=CC=CC(=C2OC)C)C(C)OC(=O)C(C)NC(=O)C3=NC=CC(=C3OC(=O)C)OC)OC 5.000 121463904 PUBCHEM:(121463904) 2 587.237 618 10.292 731130157481325291 731117845215076466 7198 +1 1 0.023 0.023 -472.452 0.993 0.393 15.817 C24H35NO7 [M + H]+ C24H36NO7+ BFMKQHHAHFUOFC InChI=1S/C24H35NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h6-7,12-16,18-20,26,28-29H,5,8-11H2,1-4H3 11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-one CCN1CC2(C=CC(C34C2C(C(C31)(C5(CC(C6CC4C5C6=O)OC)O)O)OC)O)COC -1.400 14168284;162958037;20056339 COCONUT:(CNP0228979);TeroMol:(TKC179400);SUPERNATURAL:(SN0024098);PUBCHEM:(14168284 162958037 20056339);LOTUS:(Q104934518) 279969794 450.249 618 10.292 731130162132808520 731117845252825206 7199 +1 1 0.012 0.012 -789.852 1.000 0.810 32.093 C31H36N2O8 [M + H]+ C31H37N2O8+ PBSISFGGRXBKHK InChI=1S/C31H36N2O8/c1-37-23-11-16(12-24(38-2)28(23)39-3)31(36)41-25-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(30(34)35)29(25)40-4/h5-8,11-12,17,20,22,25-26,29,32H,9-10,13-15H2,1-4H3,(H,34,35) 18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylic acid COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)O)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 3.851 162845893 COCONUT:(CNP0107044);SUPERNATURAL:(SN0281065);PUBCHEM:(162845893) 3145730 565.255 618 10.293 731130133850616356 731117845328322686 7201 +1 1 0.307 0.307 -156.639 1.000 0.771 139.207 C20H22O5 [M + H]+ C20H23O5+ KBHVJOKVQQUHTM InChI=1S/C20H22O5/c1-25-20-13-15(8-11-18(20)23)6-9-16(21)5-3-2-4-14-7-10-17(22)19(24)12-14/h3,5,7-8,10-13,22-24H,2,4,6,9H2,1H3 7-(3,4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one COC1=C(C=CC(=C1)CCC(=O)C=CCCC2=CC(=C(C=C2)O)O)O 3.400 129882925;15118819 COCONUT:(CNP0176936);SUPERNATURAL:(SN0180927);PUBCHEM:(129882925 15118819);LOTUS:(Q105138233 Q105138235) 271581186 343.154 618 10.293 731130176628323318 731117845290573946 7200 +1 1 0.249 0.249 -159.036 1.000 0.500 177.637 C21H24O5 [M + H]+ C21H25O5+ VDYACOATPFOZIO InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3 Kadsurenone CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC 3.200 4485135;5316541;51423205;137706493;40617444;13521042;92966413;10915273;122159;26317230;442834 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0317291);HMDB:(HMDB0251001);BloodExposome:(122159 137706493 4485135 442834);CHEBI:(4401 6097);SUPERNATURAL:(SN0387729);KEGG:(C10554 C10638);MESH:(122159 442834);PUBCHEM:(4485135 5316541 51423205 137706493 40617444 13521042 92966413 10915273 122159 26317230 442834);DSSTox:(DTXSID601317078 DTXSID90914788);LOTUS:(Q27107065 Q105284436 Q27106372);PUBMED:(null);KNAPSACK:(VDYACOATPFOZIO-UHFFFAOYSA-N) 137731506558 357.170 618 10.294 731130151336669838 731117845366071426 7202 +1 1 0.176 0.176 -167.170 1.000 0.984 38.755 C18H17NO3 [M + H]+ C18H18NO3+ CIIUSKHECPKUNO InChI=1S/C18H17NO3/c20-17(14-6-2-1-3-7-14)15-8-10-16(11-9-15)22-18(21)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2 4-Benzoylphenyl 1-pyrrolidinecarboxylate C1CCN(C1)C(=O)OC2=CC=C(C=C2)C(=O)C3=CC=CC=C3 3.500 978008 PUBCHEM:(978008);PUBMED:(null) 66 296.129 618 10.294 731130154482397884 731117845403820166 7203 +1 1 -Infinity -Infinity -357.897 1.000 0.999 170.185 C19H20NO4 [M + H]+ C19H21NO4+ NNOFMYAWKLNQTN InChI=1S/C19H20NO4/c1-14(21)20-18(12-15-8-10-17(23-2)11-9-15)19(22)24-13-16-6-4-3-5-7-16/h3-10,18H,12-13H2,1-2H3,(H,20,21) CC(=NC(C[C]1C=CC(=C=C1)OC)C(=O)OCC2=CC=CC=C2)O 2.600 136842261 PUBCHEM:(136842261) 2 327.148 618 10.294 731130219234063874 731117845445763210 7204 +1 1 -Infinity -Infinity -447.717 1.000 0.558 52.678 C13H23N2O3S [M + H]+ C13H24N2O3S+ UQQWDCWQGOVYRQ InChI=1S/C13H23N2O3S/c16-13(4-3-11-2-1-7-14-10-11)15-12-5-8-19(17,18)9-6-12/h11-12H,1-10H2,(H,15,16) C1CC(C[N]C1)CCC(=O)NC2CCS(=O)(=O)CC2 0.100 43615349 PUBCHEM:(43615349) 2 288.150 618 10.294 731130224384669220 731117845491900558 7205 +1 1 0.132 0.132 -139.907 1.000 1.000 120.118 C13H12O3 [M + H]+ C13H13O3+ FFAODEUKHYBIKI InChI=1S/C13H12O3/c1-15-10-4-5-11-12(7-10)9(8-14)3-6-13(11)16-2/h3-8H,1-2H3 4,7-Dimethoxy-1-naphthaldehyde COC1=CC2=C(C=CC(=C2C=C1)OC)C=O 2.600 16217648 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16217648);DSSTox:(DTXSID00584471) 137506062338 217.086 618 10.295 731130165207233399 731117845609341082 7208 +1 3 0.318 0.318 -106.612 0.091 0.092 1.879 C10H19N7OS [M + K]+ C10H19KN7OS+ FSHDQQATRYRLBO InChI=1S/C10H19N7OS/c1-7-8(15-6-14-7)5-19-4-3-13-10(17-12-2)16-9(11)18/h6,12H,3-5H2,1-2H3,(H,14,15)(H4,11,13,16,17,18) 2-Carbamoyl-1-(methylamino)-3-[2-[(5-methyl-1H-imidazole-4-yl)methylthio]ethyl]guanidine CC1=C(N=CN1)CSCCN=C(NC(=O)N)NNC -0.300 102186848 PUBCHEM:(102186848) 2 324.100 618 10.295 731130166809457551 731117845647089822 7209 +1 1 0.250 0.250 -228.204 1.000 0.993 75.967 C29H32O7 [M + Na]+ C29H32NaO7+ MULYKVRBRMNUBA InChI=1S/C29H32O7/c1-4-10-22-24(13-8-14-26(22)36-27-12-7-6-11-23(27)29(32)33)34-17-9-18-35-25-16-15-21(19(3)30)28(31)20(25)5-2/h6-8,11-16,31H,4-5,9-10,17-18H2,1-3H3,(H,32,33) 2-[3-[3-(4-Acetyl-2-ethyl-3-hydroxyphenoxy)propoxy]-2-propylphenoxy]benzoic acid CCCC1=C(C=CC=C1OC2=CC=CC=C2C(=O)O)OCCCOC3=C(C(=C(C=C3)C(=O)C)O)CC 7.000 91237430 PUBCHEM:(91237430) 2 515.205 618 10.296 731130157670068981 731117845722587302 7211 +1 3 0.059 0.059 -184.689 0.091 0.000 76.995 C19H15N3O4 [M + K]+ C19H15KN3O4+ ILJAABCGIIKWLE InChI=1S/C19H15N3O4/c23-18(14-4-2-8-20-10-14)25-12-16-6-1-7-17(22-16)13-26-19(24)15-5-3-9-21-11-15/h1-11H,12-13H2 2,6-Pyridine dimethanol dinicotinoate C1=CC(=NC(=C1)COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3 1.500 167004 MESH:(167004);PUBCHEM:(167004);DSSTox:(DTXSID90161578) 137438953478 388.069 618 10.296 731130262380869370 731117845684838562 7210 +1 1 0.178 0.178 -399.693 1.000 1.000 172.258 C28H29NO7 [M + H]+ C28H30NO7+ NMSWRVWDNXRBCV InChI=1S/C28H29NO7/c1-5-35-24-14-19-15-26(30)29(20-10-7-17(8-11-20)28(31)32)27(21(19)16-25(24)36-6-2)18-9-12-22(33-3)23(13-18)34-4/h7-14,16,27H,5-6,15H2,1-4H3,(H,31,32) 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)O)C4=CC(=C(C=C4)OC)OC)OCC 4.300 1292902;1292905;2948248 COCONUT:(CNP0377490);SUPERNATURAL:(SN0249756);PUBCHEM:(1292902 1292905 2948248);PUBMED:(null) 3145794 492.203 618 10.297 731130291225098134 731117845806473390 7213 +1 1 0.601 0.601 -30.396 1.000 1.000 83.560 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 618 10.298 731130169091158947 731117845848416434 7214 +1 1 0.165 0.165 -179.080 1.000 0.996 53.038 C22H24O7 [M + Na]+ C22H24NaO7+ VNDCNXROWKKJHG InChI=1S/C22H24O7/c1-5-26-16-9-8-13(10-15(16)23)14-12-29-17-11-18(27-6-2)21(25-4)22(28-7-3)19(17)20(14)24/h8-12,23H,5-7H2,1-4H3 5,7-Diethoxy-3-(4-ethoxy-3-hydroxyphenyl)-6-methoxychromen-4-one CCOC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)OCC)OC)OCC)O 3.800 164037273 PUBCHEM:(164037273) 2 423.142 618 10.298 731130263035180803 731117845886165174 7215 +1 2 0.075 0.075 -276.674 0.168 0.097 77.507 C20H23N5O3 [M + Na]+ C20H23N5NaO3+ PQTPLILJDUSKCC InChI=1S/C20H23N5O3/c1-11(19(27)22-17-10-16(23-24-17)13-2-3-13)12-4-6-14(7-5-12)25-9-8-15(18(21)26)20(25)28/h4-7,10-11,13,15H,2-3,8-9H2,1H3,(H2,21,26)(H2,22,23,24,27) CC(C1=CC=C(C=C1)N2CCC(C2=O)C(=O)N)C(=O)NC3=NNC(=C3)C4CC4 1.600 5330951 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5330951);PUBMED:(null) 16777282 404.169 618 10.298 731130195892761793 731117846037160134 7219 +1 1 0.127 0.127 -167.943 1.000 1.000 102.438 C19H18O7 [M + H]+ C19H19O7+ WKTSZGRTOFXXAS InChI=1S/C19H18O7/c1-20-15-5-10-16-11(7-23-17(10)19(22-3)18(15)21-2)9-4-13-14(25-8-24-13)6-12(9)26-16/h4-6,11,16H,7-8H2,1-3H3 (-)-2,3,4-Trimethoxy-8,9-Methylenedioxypterocarpan COC1=C(C(=C2C(=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5)OC)OC 2.700 85266829;10784608 COCONUT:(CNP0127419);SUPERNATURAL:(SN0412958);PUBCHEM:(85266829 10784608);LOTUS:(Q105307684);KNAPSACK:(WKTSZGRTOFXXAS-UHFFFAOYSA-N) 271581202 359.113 618 10.298 731130196421244107 731117845999411394 7218 +1 1 0.152 0.152 -140.438 1.000 1.000 53.883 C13H14O4 [M + H]+ C13H15O4+ JAFORXKRQBIDEE InChI=1S/C13H14O4/c1-10(14)16-9-3-4-12-5-7-13(8-6-12)17-11(2)15/h3-8H,9H2,1-2H3 Trans-P-Coumaryl Diacetate CC(=O)OCC=CC1=CC=C(C=C1)OC(=O)C 2.000 102095321;85416330;11149005 COCONUT:(CNP0298263);CHEBI:(86565);SUPERNATURAL:(SN0160011);PUBCHEM:(102095321 85416330 11149005);LOTUS:(Q105123737 Q27159250);PUBMED:(null);KNAPSACK:(JAFORXKRQBIDEE-UHFFFAOYSA-N) 271581298 235.097 618 10.298 731130351950231899 731117845923913914 7216 +1 1 0.219 0.354 -173.598 1.000 0.015 202.808 C23H28O6 [M + H]+ C23H29O6+ RTZKSTLPRTWFEV InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 Gomisin N CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3 5.100 14515706;14515707;108130;158103;174277 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0257360);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(108130 158103 174277 14515707);SUPERNATURAL:(SN0335273);MESH:(108130 158103 174277);FooDB:(FDB029997);PUBCHEM:(14515706 14515707 108130 158103 174277);GNPS:(CCMSLIB00000847848 CCMSLIB00000847849);COCONUT:(CNP0234923);CHEBI:(5517 4410 132471);KEGG:(C10555 C10621);DSSTox:(DTXSID10231747 DTXSID60976772);LOTUS:(Q83112677 Q72507130 Q27106787 Q104397518);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RTZKSTLPRTWFEV-UHFFFAOYSA-N) 138369044862 401.196 618 10.299 731130239433832085 731117846154600654 7222 +1 1 0.524 0.607 -89.902 1.000 1.000 266.208 C11H12O4 [M + H]+ C11H13O4+ CDICDSOGTRCHMG InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 Sinapaldehyde COC1=CC(=CC(=C1O)OC)C=CC=O 1.400 16109953;5280802;5352903;153710440;10987510;119216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258301);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280802);SUPERNATURAL:(SN0042630 SN0042631);MESH:(5280802);FooDB:(FDB001515);PUBCHEM:(16109953 5280802 5352903 153710440 10987510 119216);COCONUT:(CNP0165715);METACYC:(SINAPALDEHYDE);PLANTCYC:(SINAPALDEHYDE);CHEBI:(27949);KEGG:(C05610);DSSTox:(DTXSID10863340 DTXSID201016569 DTXSID901233504);LOTUS:(Q63392287 Q2288772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CDICDSOGTRCHMG-UHFFFAOYSA-N) 138503391614 209.081 618 10.299 731130157149975252 731117846196543698 7223 +1 1 0.294 0.294 -116.626 1.000 1.000 218.641 C14H16O4 [M + H]+ C14H17O4+ LJJCHKIUOGODJO InChI=1S/C14H16O4/c1-8(15)10-7-9-5-6-14(2,3)18-12(9)13(17-4)11(10)16/h5-7,16H,1-4H3 1-(7-hydroxy-8-methoxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one CC(=O)C1=C(C(=C2C(=C1)C=CC(O2)(C)C)OC)O 2.700 12314885 COCONUT:(CNP0355597);SUPERNATURAL:(SN0207081);PUBCHEM:(12314885);LOTUS:(Q105152614) 271581186 249.112 618 10.300 731130166180311938 731117846234292438 7224 +1 1 0.080 0.135 -159.975 1.000 1.000 271.707 C21H20O6 [M + H]+ C21H21O6+ FDZBBZYLKUYPLZ InChI=1S/C21H20O6/c1-12(22)11-26-15-6-7-16-13(2)20(21(23)27-18(16)10-15)14-5-8-17(24-3)19(9-14)25-4/h5-10H,11H2,1-4H3 3-(3,4-dimethoxyphenyl)-4-methyl-7-(2-oxopropoxy)-2H-chromen-2-one CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)C)C3=CC(=C(C=C3)OC)OC 3.100 7198316 COCONUT:(CNP0407435);SUPERNATURAL:(SN0083141);PUBCHEM:(7198316) 3145730 369.134 618 10.300 731130216977528278 731117846276235482 7225 +1 1 0.050 0.050 -576.728 0.522 0.094 35.006 C38H36F3N3O4 [M + H]+ C38H37F3N3O4+ LDRBLQUKAPWHBI InChI=1S/C38H36F3N3O4/c1-25-32(36(45)47-3)34(31-15-10-21-42-35(31)38(39,40)41)33(26(2)43-25)37(46)48-22-20-27-16-18-30(19-17-27)44(23-28-11-6-4-7-12-28)24-29-13-8-5-9-14-29/h4-19,21,34,43H,20,22-24H2,1-3H3 (3,4'-Bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-2-(trifluoromethyl)-,2-(4-(bis(phenylmethyl)amino)phenyl)ethyl methyl ester CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N(CC3=CC=CC=C3)CC4=CC=CC=C4)C5=C(N=CC=C5)C(F)(F)F)C(=O)OC 7.500 3087769 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3087769);DSSTox:(DTXSID10922002 DTXSID50922001) 137506062338 656.276 618 10.301 731130160425726746 731117846313984222 7226 +1 1 0.058 0.058 -496.436 0.999 0.073 12.262 C31H41NO9 [M + Na]+ C31H41NNaO9+ HUBXRRHLHLNGHA InChI=1S/C31H41NO9/c1-32-13-29(14-37-2)17(33)11-18(38-3)31-16-12-30(36)26(41-28(35)15-9-7-6-8-10-15)19(16)20(22(34)27(30)40-5)21(25(31)32)23(39-4)24(29)31/h6-10,16-21,23-27,33,36H,11-14H2,1-5H3 16-Epi-Pyromesaconitine CN1CC2(C(CC(C34C2C(C(C31)C5C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5=O)OC)O)OC)OC)O)COC 0.500 21591114;163104333;50909236;50909238;102251698;20056246;3078573;3078999;19353588;78358545;78358547;122361887;122361889;138397650;24832669;24832670 COCONUT:(CNP0424598);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0135447);PUBCHEM:(21591114 163104333 50909236 50909238 102251698 20056246 3078573 3078999 19353588 78358545 78358547 122361887 122361889 138397650 24832669 24832670);DSSTox:(DTXSID10923938);LOTUS:(Q104401681 Q104401686);KNAPSACK:(HUBXRRHLHLNGHA-UHFFFAOYSA-N) 137777643538 594.266 618 10.301 731130179346232333 731117846351732962 7227 +1 1 0.018 0.018 -141.209 0.999 0.003 41.324 C14H14O3 [M + H]+ C14H15O3+ CDWVUIJTHFANPZ InChI=1S/C14H14O3/c1-2-16-12-7-9-14(10-8-12)17-13-5-3-11(15)4-6-13/h3-10,15H,2H2,1H3 4-(4-Ethoxyphenoxy)phenol CCOC1=CC=C(C=C1)OC2=CC=C(C=C2)O 3.461 23455591 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23455591);PUBMED:(null) 16777282 231.102 618 10.302 731130160161485574 731117846389481702 7228 +1 1 0.069 0.069 -438.004 1.000 1.000 64.973 C28H30N2O4 [M + H]+ C28H31N2O4+ ISUCEGSINPVOBA InChI=1S/C28H30N2O4/c31-25-21-13-11-19(29-27(33)17-7-3-1-4-8-17)15-23(21)26(32)24-16-20(12-14-22(24)25)30-28(34)18-9-5-2-6-10-18/h11-18H,1-10H2,(H,29,33)(H,30,34) 2,7-Bis(cyclohexanecarbonamido)anthraquinone C1CCC(CC1)C(=O)NC2=CC3=C(C=C2)C(=O)C4=C(C3=O)C=C(C=C4)NC(=O)C5CCCCC5 5.400 44243425 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44243425);PUBMED:(null) 16777282 459.229 618 10.303 731130174224987115 731117846427230442 7229 +1 1 0.688 0.688 -103.349 1.000 1.000 204.448 C21H22O6 [M + H]+ C21H23O6+ GAIYJSQKRRARSH InChI=1S/C21H22O6/c1-5-8-21-10-16(23-3)17(22)19(24-4)20(21)27-18(12(21)2)13-6-7-14-15(9-13)26-11-25-14/h5-7,9-10,12,18H,1,8,11H2,2-4H3 2-(2H-1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-(prop-2-en-1-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one CC1C(OC2=C(C(=O)C(=CC12CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 4.000 23641075;162997230;15126682;72745617 COCONUT:(CNP0270722);SUPERNATURAL:(SN0100386);PUBCHEM:(23641075 162997230 15126682 72745617);LOTUS:(Q105005432 Q105005434 Q105005433);GNPS:(CCMSLIB00000080494);PUBMED:(null) 271585346 371.149 618 10.304 731130212334433717 731117846469173486 7230 +1 1 0.096 0.096 -214.969 1.000 1.000 37.518 C20H20O5 [M + Na]+ C20H20NaO5+ DUGQAJSGORIOHB InChI=1S/C20H20O5/c1-3-13-23-17-9-5-16(6-10-17)20(22)25-18-11-7-15(8-12-18)19(21)24-14-4-2/h3,5-12H,1,4,13-14H2,2H3 (4-Propoxycarbonylphenyl) 4-prop-2-enoxybenzoate CCCOC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCC=C 4.700 140421906 PUBCHEM:(140421906) 2 363.121 618 10.306 731130161210061619 731117846506922226 7231 +1 1 0.769 0.769 -44.710 1.000 1.000 213.297 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 619 10.309 731130218915296759 731117846548865270 7232 +1 1 -Infinity -Infinity -242.380 1.000 1.000 188.719 C17H15O5 [M + H]+ C17H16O5+ LVLOMRLZEVJHTA InChI=1S/C17H15O5/c1-19-11-6-4-10(5-7-11)16-13-8-12(20-2)9-14(21-3)15(13)17(18)22-16/h4-9H,1-3H3 (1-(4-Methoxyphenyl)-3-oxo-4,6-dimethoxy-1,3-dihydroisobenzofuran-1-yl)radical CO[C]1C=CC(=C2C3=C(C(=CC(=C3)OC)OC)C(=O)O2)C=C1 2.400 122390159 PUBCHEM:(122390159) 2 300.100 619 10.309 731130168793363352 731117846590808314 7233 +1 1 0.136 0.136 -148.893 1.000 1.000 236.609 C19H16O4 [M + H]+ C19H17O4+ RLRPREWKWJPMKC InChI=1S/C19H16O4/c1-2-11-21-16-7-5-15(6-8-16)17(20)9-3-14-4-10-18-19(12-14)23-13-22-18/h2-10,12H,1,11,13H2 3-(1,3-Benzodioxol-5-yl)-1-(4-(2-propenyloxy)phenyl)-2-propen-1-one C=CCOC1=CC=C(C=C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 4.137 6446410 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6446410) 67108866 309.113 619 10.309 731130171809067961 731117846628557054 7234 +1 1 0.017 0.017 -315.512 0.996 0.242 35.370 C43H46O13 [M + Na]+ C43H46NaO13+ LIRJKUBLMNFOFS InChI=1S/C43H46O13/c1-45-32-14-28(22-44)15-33(46-2)40(32)54-24-30-18-36(49-5)42(37(19-30)50-6)56-26-31-20-38(51-7)43(39(21-31)52-8)55-25-29-16-34(47-3)41(35(17-29)48-4)53-23-27-12-10-9-11-13-27/h9-22H,23-26H2,1-8H3 4-[[4-[[4-[(3,5-Dimethoxy-4-phenylmethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]methoxy]-3,5-dimethoxyphenyl]methoxy]-3,5-dimethoxybenzaldehyde COC1=CC(=CC(=C1OCC2=CC=CC=C2)OC)COC3=C(C=C(C=C3OC)COC4=C(C=C(C=C4OC)COC5=C(C=C(C=C5OC)C=O)OC)OC)OC 7.000 11787597 PUBCHEM:(11787597) 2 793.283 619 10.313 731130182198359075 731117846666305794 7235 +1 1 0.236 0.236 -179.218 1.000 1.000 228.964 C20H18O5 [M + H]+ C20H19O5+ BRGSCZGIVBCYBV InChI=1S/C20H18O5/c1-22-19-10-13(3-2-6-21)7-15-11-16(25-20(15)19)8-14-4-5-17-18(9-14)24-12-23-17/h2-5,7,9-11,21H,6,8,12H2,1H3 3-{2-[(2H-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-benzofuran-5-yl}prop-2-en-1-ol COC1=CC(=CC2=C1OC(=C2)CC3=CC4=C(C=C3)OCO4)C=CCO 3.800 162956433 COCONUT:(CNP0227382);SUPERNATURAL:(SN0033302);PUBCHEM:(162956433);LOTUS:(Q104944789 Q104944790) 271581186 339.123 619 10.316 731130198132520172 731117846745997578 7237 +1 1 0.267 0.267 -182.803 1.000 0.672 32.773 C21H22O6 [M + Na]+ C21H22NaO6+ UVDMRNDOXNATBL InChI=1S/C21H22O6/c1-5-8-24-20-17(22-3)10-14-12(2)18(27-19(14)21(20)23-4)13-6-7-15-16(9-13)26-11-25-15/h5-7,9-10,12,18H,1,8,11H2,2-4H3 (7S8S)-D-3'5'-Dimethoxy-34-Methylenedioxy-8.1'7.O.6'4'O.7'-Neolignan CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC4=C(C=C3)OCO4 4.200 162895562;15126684;72745618 COCONUT:(CNP0162943);SUPERNATURAL:(SN0380973);PUBCHEM:(162895562 15126684 72745618);LOTUS:(Q105279763) 271581186 393.132 619 10.316 731130226054002224 731117846783746318 7238 +1 2 0.035 0.035 -190.998 0.359 0.092 30.282 C16H15NO2 [M + Na]+ C16H15NNaO2+ BJIHODFICUNNBW InChI=1S/C16H15NO2/c1-12(18)14-9-5-6-10-15(14)17-16(19)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,19) Benzeneacetamide, N-(2-acetylphenyl)- CC(=O)C1=CC=CC=C1NC(=O)CC2=CC=CC=C2 2.899 218938 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(218938);DSSTox:(DTXSID70194283) 137506062338 276.100 619 10.320 731130182437434414 731117846817300754 7239 +1 1 0.046 0.046 -1038.317 1.000 1.000 66.286 C35H45N7O9 [M + Na]+ C35H45N7NaO9+ ANLSIPUKUKGXED InChI=1S/C35H45N7O9/c1-4-49-32(46)29-21(15-43)19(10-12-41-13-11-37-34(41)42-17-38-25-30(42)39-33(36)40-31(25)45)24-27(48-3)20-14-23(35(2,47)18-8-6-5-7-9-18)50-26(20)22(16-44)28(24)51-29/h10-11,13,15,18,23,25,30,33,38-39,44,47H,4-9,12,14,16-17,36H2,1-3H3,(H,40,45) CCOC(=O)C1=C(C(=CCN2C=CN=C2N3CNC4C3NC(NC4=O)N)C5=C(C6=C(C(=C5O1)CO)OC(C6)C(C)(C7CCCCC7)O)OC)C=O 0.800 163118049;163118050 COCONUT:(CNP0437800);SUPERNATURAL:(SN0010287);PUBCHEM:(163118049 163118050) 3145730 730.313 619 10.320 731130190259811485 731117846859243798 7240 +1 1 0.098 0.098 -61.700 1.000 0.004 155.734 C15H14O [M + H]+ C15H15O+ IWYUFLLTGOIVBH InChI=1S/C15H14O/c1-16-12-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3 (beta-Phenylstyryl)methyl ether COC=C(C1=CC=CC=C1)C2=CC=CC=C2 4.200 12552462 PUBCHEM:(12552462) 2 211.112 619 10.322 731130200087065875 731117846892798234 7241 +1 1 0.055 0.055 -275.471 0.999 0.999 117.873 C13H12F2N2O5 [M + K]+ C13H12F2KN2O5+ DAZMQXOOUSUYMZ InChI=1S/C13H12F2N2O5/c14-11(15)6-16(9-1-2-9)12(18)7-3-8(13(19)20)5-10(4-7)17(21)22/h3-5,9,11H,1-2,6H2,(H,19,20) 3-[Cyclopropyl(2,2-difluoroethyl)carbamoyl]-5-nitrobenzoic acid C1CC1N(CC(F)F)C(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O 2.100 119184532 PUBCHEM:(119184532) 2 353.035 619 10.324 731130183163049016 731117846972490018 7243 +1 1 0.408 0.408 -129.432 0.524 0.531 51.886 C13H17ClN2O [M + H]+ C13H18ClN2O+ KAZROIOTLYPWKQ InChI=1S/C13H17ClN2O/c14-6-7-15-8-10-16(11-9-15)13(17)12-4-2-1-3-5-12/h1-5H,6-11H2 1-Benzoyl-4-(2-chloroethyl)piperazine C1CN(CCN1CCCl)C(=O)C2=CC=CC=C2 1.799 16765166 PUBCHEM:(16765166) 2 253.111 619 10.324 731130184937239630 731117846934741278 7242 +1 1 0.461 0.461 -91.825 1.000 0.997 39.100 C16H15NO2 [M + H]+ C16H16NO2+ KLWMCJJRUWWDSW InChI=1S/C16H15NO2/c1-11(16(17)19)13-8-5-9-14(10-13)15(18)12-6-3-2-4-7-12/h2-11H,1H3,(H2,17,19) 2-(3-benzoylphenyl)-3,3,3-trideuterio(313C)propanamide CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)N 2.794 9856382;3042314;71749695;152753377;59865151 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9856382 3042314 71749695 152753377 59865151);DSSTox:(DTXSID50974924) 137506062338 254.118 619 10.325 731130185222452313 731117847047987498 7245 +1 1 0.858 0.858 -192.318 1.000 0.999 104.158 C18H21NO4 [M + H]+ C18H22NO4+ NCSVIEQJHMEYFR InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3 5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCCC3)OCO2 3.100 6440426;6441085;155328 COCONUT:(CNP0260915);SUPERNATURAL:(SN0241963);MESH:(6441085);PUBCHEM:(6440426 6441085 155328);LOTUS:(Q105177359 Q97118880 Q104250005);PUBMED:(null) 271581254 316.155 619 10.325 731130205166368098 731117847010238758 7244 +1 1 0.049 0.054 -362.398 1.000 0.996 89.825 C35H38N2O6 [M + H]+ C35H39N2O6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 583.281 619 10.325 731130208819606940 731117847089930542 7246 +1 1 0.467 0.500 -233.537 1.000 0.075 13.871 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.278 620 10.325 731130186124227685 731117847127679282 7247 +1 1 0.088 0.183 -429.453 1.000 1.000 71.617 C23H35NO2 [M + H]+ C23H36NO2+ ZDNHCXMAEKVLGG InChI=1S/C23H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-21-22(2)19-20-24/h4-5,7-8,10-11,19H,3,6,9,12-18,21H2,1-2H3 Type III cyanolipid 18:3 ester CCC=CCC=CCC=CCCCCCCCC(=O)OCC(=CC#N)C 6.900 131841364 CHEBI:(187808);LIPIDMAPS:(LMFA07030018);PUBCHEM:(131841364) 2147483682 358.275 620 10.325 731130266021525259 731117847165428022 7248 +1 1 0.253 0.253 -351.639 1.000 1.000 147.271 C29H29NO6 [M + H]+ C29H30NO6+ OZVLKHDFWKOPGR InChI=1S/C29H29NO6/c1-19-17-23(36-18-20-7-4-3-5-8-20)13-14-24(19)27(32)25-26(21-9-11-22(31)12-10-21)30(15-6-16-35-2)29(34)28(25)33/h3-5,7-14,17,26,31-32H,6,15-16,18H2,1-2H3 (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCCOC)C4=CC=C(C=C4)O)O 4.600 41042783;41042784;16429505;5926259;98323315;98323317;3799843 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(41042783 41042784 16429505 5926259 98323315 98323317 3799843) 67108866 488.207 620 10.328 731130346518608129 731117847245119806 7250 +1 1 0.188 0.188 -233.506 1.000 0.997 91.030 C15H15NO3 [M + H]+ C15H16NO3+ XSZMHSIBGMOVHF InChI=1S/C15H15NO3/c1-19-13-8-5-12(6-9-13)7-10-15(18)16-11-3-2-4-14(16)17/h2,4-10H,3,11H2,1H3 1-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one COC1=CC=C(C=C1)C=CC(=O)N2CCC=CC2=O 2.100 51136587;75614591;141766123 SUPERNATURAL:(SN0439266);PUBCHEM:(51136587 75614591 141766123);PUBMED:(null) 1048642 258.113 620 10.329 731130187122472071 731117847287062850 7251 +1 1 0.202 0.202 -124.895 1.000 1.000 77.921 C14H16O3 [M + H]+ C14H17O3+ LWZKAGGTWLAPRR InChI=1S/C14H16O3/c1-4-9-6-11-8(3)10(5-2)14(16)17-13(11)7-12(9)15/h6-7,15H,4-5H2,1-3H3 3,6-diethyl-7-hydroxy-4-methyl-2H-chromen-2-one CCC1=CC2=C(C=C1O)OC(=O)C(=C2C)CC 3.100 5348013 COCONUT:(CNP0184836);SUPERNATURAL:(SN0217708);PUBCHEM:(5348013) 3145730 233.118 620 10.330 731130202507179344 731117847329005894 7252 +1 1 -Infinity -Infinity -351.003 1.000 0.999 117.053 C19H21O5 [M + H]+ C19H22O5+ GWUJUKQQCYCIFW InChI=1S/C19H21O5/c1-22-17-9-14(13-6-4-5-7-13)8-15(11-18(20)23-2)16(10-17)12-19(21)24-3/h4-7,9,11-12,14H,8,10H2,1-3H3 COC1=CC(CC(=CC(=O)OC)C(=CC(=O)OC)C1)[C]2[CH][CH][CH][CH]2 3.200 46915622 PUBCHEM:(46915622) 2 330.147 620 10.330 731130197536928993 731117847366754634 7253 +1 1 0.816 0.816 -87.725 1.000 1.000 211.777 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 620 10.332 731130233901545070 731117847408697678 7254 +1 1 0.030 0.030 -543.140 1.000 0.793 51.507 C32H38N2O9 [M + Na]+ C32H38N2NaO9+ GUXUQABZUVLHFP InChI=1S/C32H38N2O9/c1-19-9-8-12-22(35)11-7-5-6-10-20-15-24(36)29(30(38)28(20)32(39)43-19)23(18-27(37)34-14-13-33)21-16-25(40-2)31(42-4)26(17-21)41-3/h6,10,15-17,19,23,36,38H,5,7-9,11-12,14,18H2,1-4H3,(H,34,37) N-(cyanomethyl)-3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-3-(3,4,5-trimethoxyphenyl)propanamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCC#N)C3=CC(=C(C(=C3)OC)OC)OC)O 4.300 163093981;135640527 COCONUT:(CNP0414964);SUPERNATURAL:(SN0115967);PUBCHEM:(163093981 135640527) 3145730 617.248 620 10.332 731130237609309832 731117847484195158 7256 +1 1 0.008 0.013 -911.906 1.000 0.755 38.209 C32H38N2O9 [M + H]+ C32H39N2O9+ ZDIFHDKPJZTRNK InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-10-24(35)29(43-31(36)16-11-25(39-2)30(41-4)26(12-16)40-3)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,11-13,17,21,23-24,27,29,33,35H,8-10,14-15H2,1-5H3 methyl 17-hydroxy-6-methoxy-18-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)O)CN4CC3 3.838 12314886;12314887 COCONUT:(CNP0141761);SUPERNATURAL:(SN0467339);PUBCHEM:(12314886 12314887) 3145730 595.266 620 10.332 731130353946720679 731117847446446418 7255 +1 2 0.007 0.007 -462.976 0.012 0.998 104.756 C18H27N3O4 [M + Na]+ C18H27N3NaO4+ OFCWIPGKPUJTDP InChI=1S/C18H27N3O4/c1-11(2)10-14(12(3)16(22)21-25)17(23)20-15(18(24)19-4)13-8-6-5-7-9-13/h5-9,11-12,14-15,25H,10H2,1-4H3,(H,19,24)(H,20,23)(H,21,22) N-hydroxy-2-methyl-N'-[2-(methylamino)-2-oxo-1-phenylethyl]-3-(2-methylpropyl)butanediamide CC(C)CC(C(C)C(=O)NO)C(=O)NC(C1=CC=CC=C1)C(=O)NC 1.600 9928325;9950235;60097325;72647147 BloodExposome:(9928325);MESH:(9928325);PUBCHEM:(9928325 9950235 60097325 72647147);DSSTox:(DTXSID701110922);PUBMED:(null) 137443147846 372.189 620 10.333 731130200909149470 731117847526138202 7257 +1 1 0.048 0.048 -701.212 1.000 0.889 36.943 C32H38N2O10 [M + H]+ C32H39N2O10+ FLSODWKIGKRZGD InChI=1S/C32H38N2O10/c1-17(2)20(11-18-9-10-33-13-18)14-34-16-32(41)29(38)27(37)28(30(39)40)44-31(32)43-22-7-8-23-25(12-22)42-15-24(26(23)36)19-3-5-21(35)6-4-19/h3-9,12-13,17,20,27-29,31,34-38,41H,10-11,14-16H2,1-2H3,(H,39,40) 3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid CC(C)C(CC1=CCN=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=C(CO4)C5=CC=C(C=C5)O)O)C(=O)O)O)O)O -0.300 163127421;163127422 COCONUT:(CNP0443635);PUBCHEM:(163127421 163127422) 2097154 611.261 620 10.333 731130188091356306 731117847563886942 7258 +1 1 0.759 0.759 -109.900 1.000 0.205 94.512 C24H30O7 [M + Na]+ C24H30NaO7+ SITDJJDXDVFCAP InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 38347535;38347541;38347547;38347552;9932416 COCONUT:(CNP0290230);SUPERNATURAL:(SN0346585);PUBCHEM:(38347535 38347541 38347547 38347552 9932416);LOTUS:(Q105254018);GNPS:(CCMSLIB00000845876);PUBMED:(null) 271585346 453.189 620 10.335 731130194139542710 731117847601635682 7259 +1 1 0.107 0.107 -378.419 1.000 1.000 83.508 C15H27NO2 [M + H]+ C15H28NO2+ HMSUAYWYBNPMCX InChI=1S/C15H27NO2/c1-12(2)15(17)18-14-8-6-13(7-9-14)16-10-4-3-5-11-16/h12-14H,3-11H2,1-2H3 Isobutyric acid, 4-piperidinocyclohexyl ester CC(C)C(=O)OC1CCC(CC1)N2CCCCC2 3.400 15223 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(15223);DSSTox:(DTXSID30165272 DTXSID60934695) 137506062338 254.212 620 10.336 731130198476453122 731117847643578726 7260 +1 1 0.194 0.194 -313.337 1.000 1.000 157.409 C26H37NO7 [M + H]+ C26H38NO7+ AARAKDNJTRBDTA InChI=1S/C26H38NO7/c1-27(10-8-12-28)11-9-18-16-22(31-4)25(33-6)26(34-7)23(18)19(27)13-17-14-20(29-2)24(32-5)21(15-17)30-3/h14-16,19,28H,8-13H2,1-7H3/q+1 3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCO 3.300 11124086 PUBCHEM:(11124086) 2 476.265 620 10.336 731130201374717235 731117847681327466 7261 +1 1 0.075 0.075 -318.660 1.000 1.000 56.310 C15H27NO2 [M + Na]+ C15H27NNaO2+ QRKWPHFDJCBGEI InChI=1S/C15H27NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h13H,3-12H2,1-2H3 N-(2-Methyl-3-Oxodecanoyl)Pyrrolidine CCCCCCCC(=O)C(C)C(=O)N1CCCC1 3.600 10682323 COCONUT:(CNP0122258);SUPERNATURAL:(SN0313201);PUBCHEM:(10682323);LOTUS:(Q77424159) 271581186 276.194 620 10.339 731130198942020879 731117847719076206 7262 +1 1 0.445 0.445 -309.227 1.000 1.000 80.908 C20H25NO4 [M + H]+ C20H26NO4+ AQOHUVRYNRBZPV InChI=1S/C20H25NO4/c1-14(2)12-21-20(22)7-5-3-4-6-16-9-8-15-10-18-19(24-13-23-18)11-17(15)25-16/h3-5,7,10-11,14,16H,6,8-9,12-13H2,1-2H3,(H,21,22) N-(2-methylpropyl)-6-{4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,7-trien-11-yl}hexa-2,4-dienamide CC(C)CNC(=O)C=CC=CCC1CCC2=CC3=C(C=C2O1)OCO3 4.200 162842853;85198126;10593482 COCONUT:(CNP0103389);SUPERNATURAL:(SN0012690);PUBCHEM:(162842853 85198126 10593482);LOTUS:(Q111267537 Q111267536 Q111241300);PUBMED:(null) 271581250 344.186 620 10.340 731130201336968489 731117847798767990 7264 +1 1 0.013 0.013 -393.901 1.000 1.000 110.103 C31H36N2O7 [M + H]+ C31H37N2O7+ WGUBGLKEDHADPC InChI=1S/C31H36N2O7/c34-24-17-18-25(35)30(24)33-29(39)16-10-3-4-11-19-31(40)21-23(26(36)20-27(31)37)32-28(38)15-9-2-1-6-12-22-13-7-5-8-14-22/h1-4,6,9-12,15-16,19,21-22,27,34,37,40H,5,7-8,13-14,17-18,20H2,(H,32,38)(H,33,39) Asukamycin A-Ii C1CCC(CC1)C=CC=CC=CC(=O)NC2=CC(C(CC2=O)O)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O 3.100 163023371;101716423;85192613;10578564;10745234 COCONUT:(CNP0300368);SUPERNATURAL:(SN0409888);PUBCHEM:(163023371 101716423 85192613 10578564 10745234);KNAPSACK:(WGUBGLKEDHADPC-UHFFFAOYSA-N) 3145746 549.260 620 10.340 731130364151462460 731117847761019250 7263 +1 1 0.354 0.354 -96.925 1.000 0.939 55.143 C14H10O3 [M + H]+ C14H11O3+ SPTAXVKZXVZADL InChI=1S/C14H10O3/c15-8-10-2-1-3-11(6-10)12-4-5-13-14(7-12)17-9-16-13/h1-8H,9H2 3-(Benzo[1,3]dioxol-5-yl)benzaldehyde C1OC2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C=O 2.800 50998580 PUBCHEM:(50998580);DSSTox:(DTXSID60679317) 137438953474 227.071 620 10.341 731130244492162730 731117847840711034 7265 +1 1 0.045 0.045 -440.286 1.000 0.600 221.027 C29H35NO8 [M + H]+ C29H36NO8+ XJRUHYXXHXECDI InChI=1S/C29H35NO8/c1-28(2,3)37-25(33)21(26(34)38-29(4,5)6)15-23(24(31)32)30-27(35)36-16-22-19-13-9-7-11-17(19)18-12-8-10-14-20(18)22/h7-14,21-23H,15-16H2,1-6H3,(H,30,35)(H,31,32) 5-(tert-butoxy)-4-[(tert-butoxy)carbonyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-oxopentanoic acid CC(C)(C)OC(=O)C(CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C(=O)OC(C)(C)C 5.000 5043441;74509332;11038682;11584494 COCONUT:(CNP0128130);PUBCHEM:(5043441 74509332 11038682 11584494);DSSTox:(DTXSID00468949 DTXSID10407723 DTXSID10452854) 137441050626 526.244 620 10.342 731130470003113747 731117847878459774 7266 +1 2 0.363 0.363 -140.972 0.438 0.499 53.256 C15H15NO3 [M + H3N + H]+ C15H19N2O3+ UQBMHYREWDMIHR InChI=1S/C15H15NO3/c17-15(16-13-7-3-1-4-8-13)19-12-11-18-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17) 2-phenoxyethyl N-phenylcarbamate C1=CC=C(C=C1)NC(=O)OCCOC2=CC=CC=C2 3.182 346767 CHEBI:(112988);PUBCHEM:(346767);DSSTox:(DTXSID50323897);PUBMED:(null) 137438953570 275.139 621 10.342 731130202293269825 731117847962345862 7268 +1 1 0.986 0.986 -36.629 1.000 0.999 122.741 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.144 621 10.342 731130202591065435 731117848008483210 7269 +1 2 0.060 0.060 -240.050 0.053 0.012 29.923 C18H19NO3 [M + Na]+ C18H19NNaO3+ WQXAKWGCQICCTF InChI=1S/C18H19NO3/c1-12(11-21-2)19-18(20)17-13-7-3-5-9-15(13)22-16-10-6-4-8-14(16)17/h3-10,12,17H,11H2,1-2H3,(H,19,20) N-(1-methoxypropan-2-yl)-9H-xanthene-9-carboxamide CC(COC)NC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13 3.017 717583;717585;2905426 COCONUT:(CNP0223561);SUPERNATURAL:(SN0417572);PUBCHEM:(717583 717585 2905426);DSSTox:(DTXSID701321250);PUBMED:(null) 137442099266 320.126 621 10.342 731130292877653934 731117848050426254 7270 +1 1 0.014 0.014 -301.276 0.824 0.313 6.474 C17H22N2O3 [M + H]+ C17H23N2O3+ FROOGKVRWMYTPK InChI=1S/C17H22N2O3/c1-5-17(3,4)16(22)19-14-9-7-6-8-13(14)15(21)10-11-18-12(2)20/h5-9H,1,10-11H2,2-4H3,(H,18,20)(H,19,22) Brocaeloid B CC(=O)NCCC(=O)C1=CC=CC=C1NC(=O)C(C)(C)C=C 2.300 101906483 COCONUT:(CNP0354046);SUPERNATURAL:(SN0093669);PUBCHEM:(101906483);LOTUS:(Q77500925) 271581186 303.171 621 10.343 731130208173684114 731117848088174994 7271 +1 1 0.067 0.067 -251.028 1.000 1.000 63.084 C22H31NO [M + H]+ C22H32NO+ NTCWPIFCJMPRSX InChI=1S/C22H31NO/c1-3-20-19-7-6-18-16-5-4-14-12-15(24)8-10-21(14,2)17(16)9-11-22(18,19)13-23-20/h8,10,12,16-20,23H,3-7,9,11,13H2,1-2H3 6-ethyl-13-methyl-7-azapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-14,17-dien-16-one CCC1C2CCC3C2(CCC4C3CCC5=CC(=O)C=CC45C)CN1 4.400 163014223;163014224 COCONUT:(CNP0289752);SUPERNATURAL:(SN0254586);PUBCHEM:(163014223 163014224);LOTUS:(Q105185374 Q105185373) 271581186 326.248 621 10.343 731130206567265663 731117848125923734 7272 +1 1 0.019 0.019 -159.833 0.963 0.961 10.857 C15H15NO3 [M + K]+ C15H15KNO3+ UQBMHYREWDMIHR InChI=1S/C15H15NO3/c17-15(16-13-7-3-1-4-8-13)19-12-11-18-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17) 2-phenoxyethyl N-phenylcarbamate C1=CC=C(C=C1)NC(=O)OCCOC2=CC=CC=C2 3.182 346767 CHEBI:(112988);PUBCHEM:(346767);DSSTox:(DTXSID50323897);PUBMED:(null) 137438953570 296.069 621 10.346 731130295880775606 731117848201421214 7274 +1 5 0.066 0.066 -341.578 0.026 0.012 35.038 C37H47NO11 [M + Na]+ C37H47NNaO11+ UBHFDXQXWUXBOO InChI=1S/C37H47NO11/c1-16-10-9-11-17(2)37(48)38-26-14-27(41)28-25(35(26)47)13-19(4)32(44)29(28)31(43)18(3)12-24(15-39)34(46)20(5)33(45)22(7)36(49-23(8)40)21(6)30(16)42/h9-14,16,20-22,24,30,33-34,36,39,42,44-46H,15H2,1-8H3,(H,38,48) 4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,24-heptaen-14-yl acetate CC1C=CC=C(C(=O)NC2=CC(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C(C(C(C(C1O)C)OC(=O)C)C)O)C)O)CO)C)O)C)C 4.000 102115529;102277804;162932152;162932153;162932154 COCONUT:(CNP0202164);SUPERNATURAL:(SN0365748);PUBCHEM:(102115529 102277804 162932152 162932153 162932154) 3145730 704.301 621 10.346 731130308774066151 731117848239169954 7275 +1 1 0.105 0.105 -373.295 1.000 1.000 79.067 C24H35NO4 [M + H]+ C24H36NO4+ AFFNDINOYQEJPP InChI=1S/C24H35NO4/c1-5-25(6-2)18-10-17-23(3,4)29-22(27)24(28,19-11-8-7-9-12-19)20-13-15-21(26)16-14-20/h7-9,11-12,20-21,26,28H,5-6,13-16,18H2,1-4H3 [5-(Diethylamino)-2-methylpent-3-yn-2-yl] 2-hydroxy-2-(4-hydroxycyclohexyl)-2-phenylacetate CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCC(CC1)O)(C2=CC=CC=C2)O 3.200 154699472 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00117238);PUBCHEM:(154699472);PUBCHEMANNOTATIONDRUG:(null) 50593794 402.264 621 10.348 731130218663638508 731117848281112998 7276 +1 1 0.404 0.404 -70.480 1.000 1.000 119.150 C15H20O [M + H]+ C15H21O+ YFZICPBAKZACEG InChI=1S/C15H20O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h6,8,12H,1,5,7,9H2,2-4H3 1,2-Dehydro-Alpha-Cyperone CC1=C2CC(CCC2(C=CC1=O)C)C(=C)C 4.000 124356356;10976879;13192441;13192442 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293981);HMDB:(HMDB0036589);TeroMol:(TKC133268 TKC034010);CHEBI:(191680);SUPERNATURAL:(SN0449380);FooDB:(FDB015501);PUBCHEM:(124356356 10976879 13192441 13192442);DSSTox:(DTXSID001131195);LOTUS:(Q105347917 Q105347916);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(YFZICPBAKZACEG-UHFFFAOYSA-N) 138306125882 217.159 621 10.351 731130205602575725 731117848318861738 7277 +1 1 -Infinity -Infinity -507.168 0.789 0.779 37.854 C36H52N2O6Si2 [M + K]+ C36H52KN2O6Si2+ CXPGUNOVZSYIGY InChI=1S/C36H52N2O6Si2/c1-24-18-20-26(21-19-24)31-25(2)32(39)38(33(40)27-16-14-13-15-17-27)34(41)37(31)30-22-28(44-46(11,12)36(6,7)8)29(43-30)23-42-45(9,10)35(3,4)5/h13-21,28-30H,22-23H2,1-12H3 3-Benzoyl-6-(4-methylphenyl)-3'-O,5'-O-bis(tert-butyldimethylsilyl)thymidine CC1=CC=C(C=C1)C2=C(C(=O)N(C(=O)N2C3CC(C(O3)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C4=CC=CC=C4)C 8.603 132495687 PUBCHEM:(132495687) 2 703.298 621 10.352 731130271549617991 731117848360804782 7278 +1 1 0.074 0.103 -331.258 1.000 1.000 127.948 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.260 621 10.357 731130338843031741 731117848402747826 7279 +1 1 0.330 0.330 -277.168 0.892 0.658 15.202 C18H25NO4 [M + Na]+ C18H25NNaO4+ SLWITFDUIZLEJL InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21) (S)-3-benzyl-1-(tert-Butoxycarbonyl)piperidine-3-carboxylic acid CC(C)(C)OC(=O)N1CCCC(C1)(CC2=CC=CC=C2)C(=O)O 2.900 40424116;40424117;25417438;11415922;3695464 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(40424116 40424117 25417438 11415922 3695464);DSSTox:(DTXSID40937841) 137506062338 342.168 621 10.357 731130220572046861 731117848440496566 7280 +1 1 0.054 0.063 -424.608 1.000 1.000 47.359 C33H36N2O7 [M + Na]+ C33H36N2NaO7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 595.242 621 10.358 731130230973920839 731117848478245306 7281 +1 1 0.164 0.164 -385.224 1.000 0.979 109.287 C29H37N5O6 [M + Na]+ C29H37N5NaO6+ KRKLZVASLHEONG InChI=1S/C29H37N5O6/c1-19-7-4-5-8-22(19)30-29(39)31-23-11-10-21(17-25(23)40-3)18-26(35)34-12-6-9-24(34)27(36)33-15-13-32(14-16-33)20(2)28(37)38/h4-5,7-8,10-11,17,20,24H,6,9,12-16,18H2,1-3H3,(H,37,38)(H2,30,31,39) 2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)propanoic acid CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)N3CCCC3C(=O)N4CCN(CC4)C(C)C(=O)O)OC -0.200 23647853 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23647853) 16777218 574.264 621 10.358 731130352596154734 731117848515994046 7282 +1 1 0.105 0.105 -71.917 1.000 1.000 255.514 C15H22O [M + H]+ C15H23O+ JJQCWPWUHZFKBN InChI=1S/C15H22O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9H,1H2,2-7H3 2,6-Di-tert-butyl-4-methylene-2,5-cyclohexadienone CC(C)(C)C1=CC(=C)C=C(C1=O)C(C)(C)C 4.600 85818659;107736 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0245711);BloodExposome:(107736);MESH:(107736);PUBCHEM:(85818659 107736);DSSTox:(DTXSID70180707);PUBMED:(null) 137459925070 219.175 622 10.358 731130206932170122 731117848553742786 7283 +1 1 0.153 0.153 -145.823 1.000 1.000 197.628 C16H27NO3 [M + H]+ C16H28NO3+ SDOAMLONCXNZLK InChI=1S/C16H27NO3/c1-13(2)12-17-16(20)11-7-6-10-15(19)9-5-4-8-14(3)18/h4-5,7-9,11,13-15,18-19H,6,10,12H2,1-3H3,(H,17,20) 6,11-dihydroxy-N-(2-methylpropyl)dodeca-2,7,9-trienamide CC(C)CNC(=O)C=CCCC(C=CC=CC(C)O)O 2.000 162952993 COCONUT:(CNP0223796);SUPERNATURAL:(SN0342581);PUBCHEM:(162952993);LOTUS:(Q105250759) 271581186 282.207 622 10.361 731130209033516455 731117848595685830 7284 +1 1 0.007 0.007 -486.864 1.000 0.989 76.195 C33H43NO7 [M + H]+ C33H44NO7+ ATZAQCPGJKBUFC InChI=1S/C33H43NO7/c1-20(11-16-25-22(3)10-7-17-33(25,4)5)8-6-9-21(2)18-27(35)34-24-14-12-23(13-15-24)19-26-28(36)29(37)30(38)31(41-26)32(39)40/h6,8-9,11-16,18,26,28-31,36-38H,7,10,17,19H2,1-5H3,(H,34,35)(H,39,40) 6-{4-[(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoylamino]-benzyl}-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)CC3C(C(C(C(O3)C(=O)O)O)O)O)C)C 5.500 100941744;10257346;44460654 BloodExposome:(100941744);MESH:(100941744);PUBCHEM:(100941744 10257346 44460654);PUBMED:(null) 4194374 566.312 622 10.361 731130314805475321 731117848633434570 7285 +1 1 0.106 0.106 -259.187 1.000 1.000 59.358 C23H24O7 [M + H]+ C23H25O7+ UJRXJHPYROZVGI InChI=1S/C23H24O7/c1-23(2,25)19-8-13-14(29-19)6-5-11-21(24)20-12-7-16(26-3)17(27-4)9-15(12)28-10-18(20)30-22(11)13/h5-7,9,18-20,25H,8,10H2,1-4H3 Dalpanol CC(C)(C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O 3.125 101618709;25240167;182000;12309001;12309003;12309004;44201986 COCONUT:(CNP0138362);LIPIDMAPS:(LMPK12060014);SUPERNATURAL:(SN0372316);MESH:(182000);PUBCHEM:(101618709 25240167 182000 12309001 12309003 12309004 44201986);DSSTox:(DTXSID80952795);LOTUS:(Q105274160 Q104402282 Q82931480);PUBMED:(null);KNAPSACK:(UJRXJHPYROZVGI-UHFFFAOYSA-N) 139858018390 413.160 622 10.363 731130217652811233 731117848671183310 7286 +1 1 0.044 0.044 -463.535 1.000 0.995 22.788 C32H52N2O4 [M + H]+ C32H53N2O4+ YXRDKMPIGHSVRX InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1 [(2R,3R,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C 5.000 58611824;4460698;124903330;124917046;124917047;124917048;124917049;134694882;69652342;137631561;124386058;124386059;124427442;97960714;140682152;126968712;56840901;99565894;99565895;99565896;73265402;129010337;129317856;139210870;60696;441290;133687101;122130192;18637366;57305204;138106902;57653097;57741471;57796123;68808080;68865828;68865830 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00002832 NS00078091);HMDB:(HMDB0014866);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(441351 441290);CHEBI:(8884 8885);SUPERNATURAL:(SN0463057);KEGG:(C07556);MESH:(441290);PUBCHEM:(58611824 4460698 124903330 124917046 124917047 124917048 124917049 134694882 69652342 137631561 124386058 124386059 124427442 97960714 140682152 126968712 56840901 99565894 99565895 99565896 73265402 129010337 129317856 139210870 60696 441290 133687101 122130192 18637366 57305204 138106902 57653097 57741471 57796123 68808080 68865828 68865830);DSSTox:(DTXSID40861253 DTXSID6048339 DTXSID7023566);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137561899374 529.401 622 10.363 731130209213871536 731117848708932050 7287 +1 1 0.035 0.035 -323.795 1.000 1.000 201.294 C18H25NO3 [M + H]+ C18H26NO3+ HYXKFUTVHGGIHZ InChI=1S/C18H25NO3/c20-18(15-7-3-1-4-8-15)19-11-12-21-14-17(13-19)22-16-9-5-2-6-10-16/h2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2 cyclohexyl-[(6R)-6-phenoxy-1,4-oxazepan-4-yl]methanone C1CCC(CC1)C(=O)N2CCOCC(C2)OC3=CC=CC=C3 3.200 75367678 SUPERNATURAL:(SN0139236);PUBCHEM:(75367678) 1048578 304.191 622 10.365 731130346619271436 731117848746680790 7288 +1 2 0.017 0.017 -365.174 0.029 0.571 25.105 C26H29N5O4 [M + H]+ C26H30N5O4+ ONYUSAYXJHUYGG InChI=1S/C26H29N5O4/c32-24-22-8-2-1-7-21(22)23(27-28-24)18-19-5-3-6-20(17-19)25(33)29-9-4-10-30(12-11-29)26(34)31-13-15-35-16-14-31/h1-3,5-8,17H,4,9-16,18H2,(H,28,32) 4-[(3-{[4-(Morpholin-4-ylcarbonyl)-1,4-diazepan-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one C1CN(CCN(C1)C(=O)N2CCOCC2)C(=O)C3=CC=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54 1.300 25132261 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(25132261);PUBMED:(null) 16777282 476.229 622 10.366 731130273999091538 731117848822178266 7289 +1 1 0.196 0.196 -210.428 1.000 1.000 100.742 C27H25NO5 [M + Na]+ C27H25NNaO5+ QOXYGLLNVGFXJW InChI=1S/C27H25NO5/c1-4-19-7-9-20(10-8-19)33-25-15-32-24-14-21(11-12-22(24)27(25)30)31-16-26(29)28-23-13-17(2)5-6-18(23)3/h5-15H,4,16H2,1-3H3,(H,28,29) N-(2,5-dimethylphenyl)-2-[[3-(4-ethylphenoxy)-4-oxo-1-benzopyran-7-yl]oxy]acetamide CCC1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)OCC(=O)NC4=C(C=CC(=C4)C)C 5.700 1189600 CHEBI:(121871);PUBCHEM:(1189600);PUBMED:(null) 98 466.163 622 10.369 731130324846639133 731117848864121310 7291 +1 1 0.050 0.050 -385.726 1.000 1.000 94.986 C25H35NO7 [M + H]+ C25H36NO7+ DQCLZPJFXTZFBD InChI=1S/C25H35NO7/c1-12(27)33-20-19-22(2)7-6-16(29-4)24(19)14-8-13-15(28-3)9-23(17(14)18(13)30-5)25(20,32-11-31-23)21(24)26-10-22/h10,13-21H,6-9,11H2,1-5H3 4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-21-yl acetate CC(=O)OC1C2C3(CCC(C24C5CC6C(CC7(C5C6OC)C1(C4N=C3)OCO7)OC)OC)C 0.300 102455334;162850729;162850730 COCONUT:(CNP0112946);SUPERNATURAL:(SN0072447);PUBCHEM:(102455334 162850729 162850730) 3145730 462.249 622 10.370 731130321549916164 731117848906064354 7292 +1 1 0.040 0.040 -314.813 1.000 1.000 154.357 C27H25NO5 [M + H]+ C27H26NO5+ WKYZBFRISPMWFE InChI=1S/C27H25NO5/c1-2-3-15-31-21-11-9-20(10-12-21)28-26(29)18-32-22-13-14-23-24(19-7-5-4-6-8-19)17-27(30)33-25(23)16-22/h4-14,16-17H,2-3,15,18H2,1H3,(H,28,29) N-(4-butoxyphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide CCCCOC1=CC=C(C=C1)NC(=O)COC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=CC=C4 5.200 1750721 COCONUT:(CNP0326477);SUPERNATURAL:(SN0413105);PUBCHEM:(1750721) 3145730 444.181 622 10.370 731130232794248797 731117848952201702 7293 +1 1 0.073 0.073 -170.029 0.987 0.956 37.363 C23H28O7 [M + Na]+ C23H28NaO7+ VBOXAXOKGSZLFP InChI=1S/C23H28O7/c1-8-9-29-22-18(26-5)12-15-13(2)19(30-20(15)23(22)28-7)14-10-16(24-3)21(27-6)17(11-14)25-4/h8,10-13,19H,1,9H2,2-7H3 (2S3S)-6-O-Allyl-57-Dimethoxy-2-(3'4'5'-Trimethoxyphenyl)-3-Methyl-23-Dihydrobenzofuran CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC(=C(C(=C3)OC)OC)OC 4.300 162999573;162999574 COCONUT:(CNP0273220);SUPERNATURAL:(SN0385915);PUBCHEM:(162999573 162999574);LOTUS:(Q105283388 Q104199201) 271581186 439.173 622 10.371 731130243833656991 731117848994144746 7294 +1 1 0.853 0.915 -63.584 1.000 1.000 268.843 C12H16O3 [M + H]+ C12H17O3+ RKFAZBXYICVSKP InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 A-Asarone CC=CC1=CC(=C(C=C1OC)OC)OC 2.792 5281758;636822;17903 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0031469 HMDB0246912);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(636822 5281758 17903);SUPERNATURAL:(SN0327662);HSDB:(2883-98-9);MESH:(17903 636822 5281758);FooDB:(FDB008006);PUBCHEM:(5281758 636822 17903);COCONUT:(CNP0204500);NORMAN:(NS00018012 NS00076210);CHEBI:(10353 68146 78308 78309);KEGG:(C10430 C17846);DSSTox:(DTXSID00871878 DTXSID20197784 DTXSID601020057);LOTUS:(Q105238396 Q27089385 Q419658);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(RKFAZBXYICVSKP-UHFFFAOYSA-N) 138503521150 209.118 622 10.373 731130328655067213 731117849036087790 7295 +1 1 0.295 0.295 -187.795 1.000 1.000 217.664 C20H39NO3 [M + H]+ C20H40NO3+ JYDIHAYTECQGQK InChI=1S/C20H39NO3/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-20(24)21-17-18-22/h9,12,19,22-23H,2-8,10-11,13-18H2,1H3,(H,21,24) 12-hydroxy-N-(2-hydroxyethyl)octadec-9-enamide CCCCCCC(CC=CCCCCCCCC(=O)NCCO)O 4.800 101318321;20838731;53980838;6436866;101582 NORMAN:(NS00014040);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(101318321 20838731 53980838 6436866 101582);DSSTox:(DTXSID40883298);PUBMED:(null) 137506324546 342.301 622 10.373 731130233838630504 731117849073836530 7296 +1 1 0.494 0.623 -75.809 1.000 1.000 201.522 C21H24O4 [M + H]+ C21H25O4+ NOCFZVAZFGCLEH InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3 2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OC 4.800 21722968;163025828;73830467 COCONUT:(CNP0303420);SUPERNATURAL:(SN0250777);PUBCHEM:(21722968 163025828 73830467);LOTUS:(Q105182465) 271581186 341.175 622 10.373 731130252301956800 731117849111585270 7297 +1 1 0.559 0.588 -69.851 1.000 1.000 200.246 C17H20O4 [M + H]+ C17H21O4+ HRWSEFPZIJVSCP InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h5,12-16H,2-3,6-7H2,1,4H3 3,9-Bismethylene-6-methyl-8alpha-acetoxy-2,3,3abeta,4,6abeta,7,8,9,9abeta,9balpha-decahydroazuleno[4,5-b]furan-2-one CC1=CCC2C(C3C1CC(C3=C)OC(=O)C)OC(=O)C2=C 1.800 102134322 TeroMol:(TKC037526);PUBCHEM:(102134322) 8388610 289.144 622 10.374 731130266604533526 731117849187082750 7299 +1 1 0.097 0.097 -225.438 1.000 0.999 91.811 C16H19NO3 [M + H]+ C16H20NO3+ HERKSPCMCQYVSE InChI=1S/C16H19NO3/c1-3-17(4-2)16(18)8-6-5-7-13-9-10-14-15(11-13)20-12-19-14/h5-11H,3-4,12H2,1-2H3 (2E,4Z)-5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide CCN(CC)C(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.144 6447111;3054389;88782751;88782752 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6447111 3054389 88782751 88782752);PUBMED:(null) 67108930 274.144 622 10.374 731130268156426017 731117849229025794 7300 +1 1 0.791 0.791 -232.295 1.000 1.000 104.987 C21H27NO4 [M + H]+ C21H28NO4+ YANLHWHHTGIJFK InChI=1S/C21H27NO4/c1-2-3-4-16(6-8-21(24)22-11-9-18(23)10-12-22)13-17-5-7-19-20(14-17)26-15-25-19/h5-8,13-14,18,23H,2-4,9-12,15H2,1H3 (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one CCCCC(=CC1=CC2=C(C=C1)OCO2)C=CC(=O)N3CCC(CC3)O 4.300 44565530 PUBCHEM:(44565530);PUBMED:(null) 66 358.201 622 10.375 731130253899986639 731117849266774534 7301 +1 1 0.230 0.230 -260.867 1.000 1.000 102.940 C25H33ClN6O4 [M + Na]+ C25H33ClN6NaO4+ HTQPTRLOTCYNTE InChI=1S/C25H33ClN6O4/c26-21-20(23(27)33)19-16-31(10-11-32(19)22(21)17-4-2-1-3-5-17)24(34)28-18-6-8-29(9-7-18)25(35)30-12-14-36-15-13-30/h2,4-5,18H,1,3,6-16H2,(H2,27,33)(H,28,34) 7-chloro-6-cyclohexa-1,5-dien-1-yl-2-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide C1CC=C(C=C1)C2=C(C(=C3N2CCN(C3)C(=O)NC4CCN(CC4)C(=O)N5CCOCC5)C(=O)N)Cl 0.200 142221640 PUBCHEM:(142221640) 2 539.216 623 10.375 731130600840233863 731117849304523274 7302 +1 2 0.066 0.066 -410.817 0.091 0.717 35.570 C26H34N4O5S [M + Na]+ C26H34N4NaO5S+ NKBZEWGYKXYCGU InChI=1S/C26H34N4O5S/c1-15-21(36-14-28-15)17-7-5-16(6-8-17)10-27-24(33)20-9-19(31)11-30(20)25(34)22(26(2,3)4)29-23(32)18-12-35-13-18/h5-8,14,18-20,22,31H,9-13H2,1-4H3,(H,27,33)(H,29,32) (2S,4R)-1-[3,3-dimethyl-2-(oxetane-3-carbonylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4COC4)O 1.900 138584419;123211878;117719894 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(138584419 123211878 117719894);PUBMED:(null) 16777282 537.214 623 10.379 731130284925253498 731117849380020754 7304 +1 1 0.133 0.133 -296.873 1.000 1.000 100.052 C27H47NO6 [M + H]+ C27H48NO6+ REZJAMCTPVQAFK InChI=1S/C27H47NO6/c1-4-5-6-9-13-23(20-30)17-18-24(21-31)14-10-7-8-11-15-25(16-12-19-29)26(32)28-34-27(33)22(2)3/h20-21,23-25,29H,2,4-19H2,1,3H3,(H,28,32) [[9,12-Diformyl-2-(3-hydroxypropyl)octadecanoyl]amino] 2-methylprop-2-enoate CCCCCCC(CCC(CCCCCCC(CCCO)C(=O)NOC(=O)C(=C)C)C=O)C=O 6.200 87327624 PUBCHEM:(87327624) 2 482.348 623 10.379 731130325698082871 731117849342272014 7303 +1 1 0.058 0.058 -305.415 0.998 0.922 73.763 C25H39NO7S [M + K]+ C25H39KNO7S+ UZPKZFXYHDIVQF InChI=1S/C25H39NO7S/c1-20(28)26-21(25(32)33)19-34-23(22(29)15-14-17-24(30)31)16-12-10-8-6-4-2-3-5-7-9-11-13-18-27/h3-6,8,10,12,16,21-23,27,29H,2,7,9,11,13-15,17-19H2,1H3,(H,26,28)(H,30,31)(H,32,33) (5S,6R,7E,9E,11Z,14Z)-6-[[(2R)-2-(Acetylamino)-2-carboxyethyl]thio]-5,20-dihydroxy-7,9,11,14-eicosatetraenoic acid CC(=O)NC(CSC(C=CC=CC=CCC=CCCCCCO)C(CCCC(=O)O)O)C(=O)O 3.000 6444129;165367260 BloodExposome:(6444129);MESH:(6444129);PUBCHEM:(6444129 165367260);DSSTox:(DTXSID201106805);PUBMED:(null) 137443147846 536.207 623 10.379 731130329175160920 731117849459712534 7305 +1 1 0.133 0.133 -343.924 1.000 1.000 66.128 C31H34N2O7 [M + H]+ C31H35N2O7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 547.245 623 10.380 731130331020654730 731117849497461274 7307 +1 1 0.953 0.953 -26.162 1.000 0.989 104.332 C24H32O7 [M + H]+ C24H33O7+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 433.223 623 10.380 731130336389363872 731117849535210014 7308 +1 1 0.114 0.114 -62.357 0.999 0.500 68.129 C14H29N [M + H]+ C14H30N+ BUFQQPJKZZQVDQ InChI=1S/C14H30N/c1-5-9-10-11-14-15(8-4,12-6-2)13-7-3/h8H,4-7,9-14H2,1-3H3/q+1 Ethenyl-hexyl-dipropylazanium CCCCCC[N+](CCC)(CCC)C=C 4.900 140124031 PUBCHEM:(140124031) 2 212.238 623 10.381 731130268265477932 731117849577153058 7309 +1 1 0.129 0.160 -257.760 1.000 0.990 138.051 C27H23NO5 [M + H]+ C27H24NO5+ SBAFKRFWYODVML InChI=1S/C27H23NO5/c1-31-19-11-7-17(8-12-19)15-16-28-24(18-9-13-20(32-2)14-10-18)23-25(29)21-5-3-4-6-22(21)33-26(23)27(28)30/h3-14,24H,15-16H2,1-2H3 1-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione COC1=CC=C(C=C1)CCN2C(C3=C(C2=O)OC4=CC=CC=C4C3=O)C5=CC=C(C=C5)OC 4.400 1753218;1753219;3751990 COCONUT:(CNP0377336);SUPERNATURAL:(SN0340615);PUBCHEM:(1753218 1753219 3751990) 3145730 442.166 623 10.381 731130351589521744 731117849614901798 7310 +1 1 0.414 0.414 -217.861 1.000 0.993 31.151 C17H17NO3 [M + H]+ C17H18NO3+ YCSMIPXQNWXSAJ InChI=1S/C17H17NO3/c1-20-15-8-3-13(4-9-15)5-12-17(19)18-14-6-10-16(21-2)11-7-14/h3-12H,1-2H3,(H,18,19) N,3-bis(4-methoxyphenyl)prop-2-enamide COC1=CC=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)OC 3.388 668249;668250 SUPERNATURAL:(SN0446775);PUBCHEM:(668249 668250);DSSTox:(DTXSID00349906) 137440002050 284.129 623 10.382 731130398125325326 731117849652650538 7311 +1 1 0.255 0.255 -62.366 1.000 0.333 96.714 C16H28 [M + H]+ C16H29+ XVIPCWLIFRBCRP InChI=1S/C16H28/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h9-10,13H,6-8,11-12H2,1-5H3 (6Z,10E)-2,6,10-trimethyltrideca-2,6,10-triene CCC=C(C)CCC=C(C)CCC=C(C)C 6.400 53916091;20200974;6432854;13941490;91447331;18608004 TeroMol:(TKC073909);CHEBI:(187297);LIPIDMAPS:(LMFA11000047);PUBCHEM:(53916091 20200974 6432854 13941490 91447331 18608004) 2155872290 221.227 623 10.383 731130252419397323 731117849770091062 7314 +1 3 0.074 0.074 -437.749 0.017 0.014 55.558 C24H41NO6 [M + H]+ C24H42NO6+ XDFZRFBIZJREOQ InChI=1S/C24H41NO6/c1-3-4-7-10-19(27)15-13-18-14-16-22(28)20(18)11-8-5-6-9-12-23(29)25-21(17-26)24(30)31-2/h13,15,18-21,26-27H,3-12,14,16-17H2,1-2H3,(H,25,29) methyl 3-hydroxy-2-{7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl]heptanamido}propanoate CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NC(CO)C(=O)OC)O 3.200 16397286;137950297;110210939;3369543;71964287 COCONUT:(CNP0368607);SUPERNATURAL:(SN0427001);PUBCHEM:(16397286 137950297 110210939 3369543 71964287) 3145730 440.299 623 10.383 731130260115945199 731117849807839802 7315 +1 1 0.139 0.139 -127.309 1.000 0.500 120.618 C16H32O2 [M + H]+ C16H33O2+ JMOLZNNXZPAGBH InChI=1S/C16H32O2/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18) 2-hexyldecanoic acid CCCCCCCCC(CCCCCC)C(=O)O 6.080 22386383;76955858;76955856;32912 COCONUT:(CNP0352055);NORMAN:(NS00013743 NS00079915 NS00088889);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(32912);CHEBI:(135056);LIPIDMAPS:(LMFA01020166);SUPERNATURAL:(SN0169518);MESH:(32912);PUBCHEM:(22386383 76955858 76955856 32912);DSSTox:(DTXSID20968370 DTXSID7044893 DTXSID90969571);PUBMED:(null) 139661148262 257.248 623 10.383 731130321658968079 731117849694593582 7312 +1 1 0.108 0.108 -383.501 1.000 0.989 31.109 C31H34N2O7 [M + Na]+ C31H34N2NaO7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 569.227 623 10.383 731130353703451012 731117849958834758 7318 +1 2 0.031 0.031 -506.474 0.250 0.141 49.884 C25H30FN5O2 [M + K]+ C25H30FKN5O2+ IPSXSBFCNSLTNL InChI=1S/C25H30FN5O2/c1-28-15-16-30-22(18-28)23(32)31(17-19-5-3-2-4-6-19)25(30)11-13-29(14-12-25)24(33)27-21-9-7-20(26)8-10-21/h2-10,22H,11-18H2,1H3,(H,27,33) (8aR)-2-benzyl-N-(4-fluorophenyl)-7-methyl-1-oxospiro[5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-3,4'-piperidine]-1'-carboxamide CN1CCN2C(C1)C(=O)N(C23CCN(CC3)C(=O)NC4=CC=C(C=C4)F)CC5=CC=CC=C5 2.400 145873267 SUPERNATURAL:(SN0151986);PUBCHEM:(145873267) 1048578 490.202 623 10.383 731130366865177215 731117849879142978 7317 +1 1 0.325 0.553 -63.578 1.000 0.333 128.327 C16H30O [M + H]+ C16H31O+ LXJDKGYSHYYKFJ InChI=1S/C16H30O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h1-15H2 Cyclohexadecanone C1CCCCCCCC(=O)CCCCCCC1 6.400 75695 NORMAN:(NS00019516);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(75695);PUBCHEM:(75695);DSSTox:(DTXSID9062514);PUBMED:(null) 137506324550 239.237 623 10.383 731130398326651927 731117849732342322 7313 +1 1 0.644 0.644 -165.227 1.000 1.000 101.254 C25H40O6 [M + H]+ C25H41O6+ RTCUUMVKHRPOER InChI=1S/C25H40O6/c26-18-10-6-3-1-2-4-8-12-22(13-9-5-7-11-19-27)31-25(30)17-15-21-14-16-23(28)24(29)20-21/h14-17,20,22,26-29H,1-13,18-19H2 1,16-dihydroxyhexadecan-7-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate C1=CC(=C(C=C1C=CC(=O)OC(CCCCCCCCCO)CCCCCCO)O)O 6.221 21626426;163189173;162920177;73813187 COCONUT:(CNP0189582);SUPERNATURAL:(SN0334584);PUBCHEM:(21626426 163189173 162920177 73813187);LOTUS:(Q105245073) 271581186 437.290 623 10.384 731130348095666456 731117850080469586 7322 +1 1 0.049 0.049 -378.379 0.999 0.984 25.225 C25H40O6 [M + Na]+ C25H40NaO6+ BXJCTQAHRJWZBB InChI=1S/C25H40O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-23-24(31-23)17-15-18-25(28)29-20-22(19-26)30-21(2)27/h7-8,10-11,13-14,22-24,26H,3-6,9,12,15-20H2,1-2H3 CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)OCC(CO)OC(=O)C 5.100 157004967 HMDB:(HMDB0296860);PUBCHEM:(157004967) 10 459.272 623 10.384 731130254629795546 731117850130801238 7323 +1 1 0.256 0.256 -254.444 1.000 1.000 52.803 C25H40O6 [M - H2O + H]+ C25H39O5+ RTCUUMVKHRPOER InChI=1S/C25H40O6/c26-18-10-6-3-1-2-4-8-12-22(13-9-5-7-11-19-27)31-25(30)17-15-21-14-16-23(28)24(29)20-21/h14-17,20,22,26-29H,1-13,18-19H2 1,16-dihydroxyhexadecan-7-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate C1=CC(=C(C=C1C=CC(=O)OC(CCCCCCCCCO)CCCCCCO)O)O 6.221 21626426;163189173;162920177;73813187 COCONUT:(CNP0189582);SUPERNATURAL:(SN0334584);PUBCHEM:(21626426 163189173 162920177 73813187);LOTUS:(Q105245073) 271581186 419.280 623 10.384 731130268571662127 731117850168549978 7324 +1 1 0.473 0.577 -49.040 1.000 1.000 54.315 C14H31NO [M + H]+ C14H32NO+ SYELZBGXAIXKHU InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3 Lauramine oxide CCCCCCCCCCCC[N+](C)(C)[O-] 5.300 112758481;15433 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00001592);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);METACYC:(CPD-14531);CHEBI:(131762);SUPERNATURAL:(SN0358505);HSDB:(1643-20-5);MESH:(15433);PUBCHEM:(112758481 15433);DSSTox:(DTXSID1020514);LOTUS:(Q6501952);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137826142822 230.248 623 10.385 731130254705293024 731117850214687326 7325 +1 3 0.128 0.128 -369.536 0.090 0.034 53.706 C28H27NO7 [M + H]+ C28H28NO7+ RHGRWUORRVCQFS InChI=1S/C28H27NO7/c1-31-19-7-5-17(6-8-19)11-23-26(30)20-9-10-22-21(27(20)36-23)15-29(16-35-22)14-18-12-24(32-2)28(34-4)25(13-18)33-3/h5-13H,14-16H2,1-4H3 4-[(4-methoxyphenyl)methylidene]-12-[(3,4,5-trimethoxyphenyl)methyl]-3,10-dioxa-12-azatricyclo[7.4.0.0²,⁶]trideca-1,6,8-trien-5-one COC1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C4=C(C=C3)OCN(C4)CC5=CC(=C(C(=C5)OC)OC)OC 4.700 17597378;72170041 COCONUT:(CNP0032977);PUBCHEM:(17597378 72170041) 2097154 490.187 623 10.389 731130276922521450 731117850260824674 7326 +1 1 0.103 0.103 -168.347 1.000 1.000 103.101 C25H36O5 [M + H]+ C25H37O5+ AOJDLUWCHJXNCH InChI=1S/C25H36O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,27,28) Boletinin I CC(=CCCC(=CCOC(=O)C(=CC(=O)O)C)C)CCC=C(C)CCC=C(C)C=O 6.000 85417904;11154271 COCONUT:(CNP0179293);TeroMol:(TKC013189);SUPERNATURAL:(SN0010977);PUBCHEM:(85417904 11154271);LOTUS:(Q77385282 Q103816292);PUBMED:(null) 279969858 417.264 623 10.390 731130269184030518 731117850298573414 7327 +1 1 0.031 0.073 -221.413 1.000 1.000 93.133 C25H38O6 [M + H]+ C25H39O6+ UVGGJHWAFDJNPJ InChI=1S/C25H38O6/c1-5-9-11-18(7-3)16-30-24(28)21-14-13-20(23(26)27)15-22(21)25(29)31-17-19(8-4)12-10-6-2/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,26,27) 1,2,4-Benzenetricarboxylic Acid 1,2-Bis(2-ethylhexyl) Ester CCCCC(CC)COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)OCC(CC)CCCC 6.901 22491882 NORMAN:(NS00055708);PUBCHEM:(22491882);DSSTox:(DTXSID501334192) 137439215618 435.275 623 10.390 731130275785865053 731117850336322154 7328 +1 1 0.268 0.268 -85.546 0.992 0.333 159.646 C20H18O4 [M + H]+ C20H19O4+ MBCYWMJVNQFJBS InChI=1S/C20H18O4/c1(3-5-15-7-9-17-19(11-15)23-13-21-17)2-4-6-16-8-10-18-20(12-16)24-14-22-18/h3-12H,1-2,13-14H2 5,5'-[(1E,5E)-1,5-Hexadiene-1,6-diyl]bis(1,3-benzodioxole) C1OC2=C(O1)C=C(C=C2)C=CCCC=CC3=CC4=C(C=C3)OCO4 5.100 15063317 PUBCHEM:(15063317) 2 323.128 623 10.390 731130286053521285 731117850374070894 7329 +1 2 0.342 0.342 -323.794 0.012 0.015 134.179 C26H33N5O6 [M + H]+ C26H34N5O6+ DVOZVESGYPSPAC InChI=1S/C26H33N5O6/c1-15(28-13-17-11-21(34-4)24(37-7)22(12-17)35-5)30-26-29-14-18(25(27)31-26)8-16-9-19(32-2)23(36-6)20(10-16)33-3/h9-12,14H,8,13H2,1-7H3,(H3,27,28,29,30,31) N-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]-N'-[(3,4,5-trimethoxyphenyl)methyl]ethanimidamide CC(=NCC1=CC(=C(C(=C1)OC)OC)OC)NC2=NC=C(C(=N2)N)CC3=CC(=C(C(=C3)OC)OC)OC 3.779 13035258 PUBCHEM:(13035258) 2 512.250 623 10.390 731130493742874547 731117850416013938 7330 +1 1 0.024 0.024 -669.232 0.937 0.771 21.323 C31H50N2O4 [M + H]+ C31H51N2O4+ VGINWNYPRYXBKV InChI=1S/C31H50N2O4/c1-28(2)12-7-13-29(3)24(28)10-14-30(4,36)25(29)11-15-31(5,37)26(34)20-32-17-21-16-22(19-32)23-8-6-9-27(35)33(23)18-21/h6,8-9,21-22,24-26,34,36-37H,7,10-20H2,1-5H3 (1S,9S)-11-[(2R,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one CC1(CCCC2(C1CCC(C2CCC(C)(C(CN3CC4CC(C3)C5=CC=CC(=O)N5C4)O)O)(C)O)C)C 4.100 124768801;124768802;124768803;124768804;20105986;100804772;100804773;99130183;99130184 SUPERNATURAL:(SN0389529);PUBCHEM:(124768801 124768802 124768803 124768804 20105986 100804772 100804773 99130183 99130184) 1048578 515.385 623 10.392 731130277123848051 731117850453762678 7331 +1 1 0.443 0.443 -79.665 1.000 0.422 140.339 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 624 10.392 731130357381855732 731117850491511418 7332 +1 1 0.052 0.052 -501.407 1.000 1.000 86.509 C32H36N2O7 [M + H]+ C32H37N2O7+ VWRLMMCGDWPJPY InChI=1S/C32H36N2O7/c1-21-28(30(39)24(19-35)33-21)26(37)17-9-5-3-7-13-22-15-11-12-16-23(22)14-8-4-6-10-18-27(38)29-31(40)25(20-36)34(2)32(29)41/h3-10,12-14,16-18,22-25,33,35-38H,1,11,15,19-20H2,2H3 Polycephalin B CN1C(C(=O)C(=C(C=CC=CC=CC2C=CCCC2C=CC=CC=CC(=C3C(=C)NC(C3=O)CO)O)O)C1=O)CO 5.200 162816442;100954376 COCONUT:(CNP0073795);SUPERNATURAL:(SN0402149);PUBCHEM:(162816442 100954376);LOTUS:(Q104667063) 271581186 561.260 624 10.393 731130556221227595 731117850529260158 7333 +1 1 0.050 0.050 -484.715 0.998 0.137 17.117 C35H40N2O6 [M + Na]+ C35H40N2NaO6+ LUOUCHOLMUUZBO InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38) 4-[5-({2-[4-(Diphenylmethoxy)piperidin-1-yl]ethyl}amino)-5-oxopenta-1,3-dien-1-yl]-2-methoxyphenyl ethyl carbonate CCOC(=O)OC1=C(C=C(C=C1)C=CC=CC(=O)NCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)OC 6.400 20839274;154197650;6439232;130639 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(6439232);MESH:(6439232);PUBCHEM:(20839274 154197650 6439232 130639);PUBMED:(null) 20971590 607.279 624 10.394 731130370421947087 731117850567008898 7334 +1 1 0.072 0.072 -206.946 1.000 1.000 170.032 C14H17NO [M + H]+ C14H18NO+ KNOXUMZPTHELAO InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2 3-phenyl-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2=CC=CC=C2 3.002 764160;1551291;223147 COCONUT:(CNP0145231);CHEBI:(157738);SUPERNATURAL:(SN0190437);PUBCHEM:(764160 1551291 223147);LOTUS:(Q105143500 Q63409310);PUBMED:(null) 271581282 216.139 624 10.395 731134998802890186 731117850642506374 7335 +1 1 0.035 0.134 -344.935 1.000 0.997 91.750 C26H37NO8 [M + H]+ C26H38NO8+ IWDNFYTUTCUHPW InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h7-8,14-21,29-30H,6,9-12H2,1-5H3 Siwanine B CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)O)OCO5)OC(=O)C)OC)C -0.100 163104484;163104485;102317249 COCONUT:(CNP0424730);SUPERNATURAL:(SN0156859);PUBCHEM:(163104484 163104485 102317249);LOTUS:(Q105121517 Q105121515);KNAPSACK:(IWDNFYTUTCUHPW-UHFFFAOYSA-N) 271581202 492.260 624 10.396 731130291866826657 731117850839638670 7338 +1 1 0.825 0.946 -44.660 1.000 1.000 119.070 C22H24O7 [M + H]+ C22H25O7+ UTPBMRNHPNUBLT InChI=1S/C22H24O7/c1-23-16-5-4-12(6-17(16)24-2)20-14-9-27-21(15(14)10-26-20)13-7-18(25-3)22-19(8-13)28-11-29-22/h4-8,14-15,20-21H,9-11H2,1-3H3 6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methoxy-2H-1,3-benzodioxole COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C(=C4)OC)OCO5)OC 2.800 154790763;124870925;124870926;124870927;51694258;51694259;100854207;100854209;24150657;26193979;26193981;26193983;26193984 COCONUT:(CNP0349065);SUPERNATURAL:(SN0379769);PUBCHEM:(154790763 124870925 124870926 124870927 51694258 51694259 100854207 100854209 24150657 26193979 26193981 26193983 26193984);GNPS:(CCMSLIB00000852316);PUBMED:(null) 3149890 401.160 624 10.398 731130303388579800 731117850881581714 7339 +1 1 0.081 0.081 -374.525 1.000 1.000 203.599 C26H31NO7 [M + H]+ C26H32NO7+ ZFGVRGGGPHOXJU InChI=1S/C26H31NO7/c1-27-15-33-25-19-4-3-5-22-18(8-11-23(31)26(22)32-2)7-10-21(30)14-20(29)9-6-17(12-19)13-24(25)34-16-28/h8,11-13,20,27-29,31H,4,6-7,9-10,14-16H2,1-2H3 7,15-dihydroxy-20-(hydroxymethoxy)-6-methoxy-21-[(methylamino)methoxy]tricyclo[16.3.1.0⁵,¹⁰]docosa-1(21),5(10),6,8,18(22),19-hexaen-3-yn-13-one CNCOC1=C2CC#CC3=C(CCC(=O)CC(CCC(=C2)C=C1OCO)O)C=CC(=C3OC)O 2.600 162938235;162938236 COCONUT:(CNP0208463);SUPERNATURAL:(SN0468833);PUBCHEM:(162938235 162938236) 3145730 470.218 624 10.398 731130368601619104 731117850919330454 7340 +1 1 0.302 0.302 -87.596 1.000 0.500 282.417 C22H26O6 [M + H]+ C22H27O6+ PSHTYLFDZHEUIM InChI=1S/C22H26O6/c1-6-7-26-21-18(24-4)11-16(12-19(21)25-5)14(2)8-15-9-17(23-3)22-20(10-15)27-13-28-22/h6,9-12,14H,1,7-8,13H2,2-5H3 6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2H-1,3-benzodioxole CC(CC1=CC2=C(C(=C1)OC)OCO2)C3=CC(=C(C(=C3)OC)OCC=C)OC 4.800 162875623;15126370 COCONUT:(CNP0140741);SUPERNATURAL:(SN0293878);PUBCHEM:(162875623 15126370);LOTUS:(Q105214186) 271581186 387.181 624 10.399 731130325152823336 731117850961273498 7341 +1 1 0.334 0.334 -240.776 1.000 1.000 95.748 C33H38N2O7 [M + H]+ C33H39N2O7+ QHDZEMRVUUTUAM InChI=1S/C33H38N2O7/c1-4-5-16-34(18-22-6-11-25(39-2)12-7-22)30(36)20-35-19-27(24-10-15-28-29(17-24)42-21-41-28)31(33(37)38)32(35)23-8-13-26(40-3)14-9-23/h6-15,17,27,31-32H,4-5,16,18-21H2,1-3H3,(H,37,38) (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid CCCCN(CC1=CC=C(C=C1)OC)C(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5 2.600 22322856;54227912 PUBCHEM:(22322856 54227912) 2 575.276 624 10.399 731130366806456946 731117850999022238 7342 +1 1 0.098 0.098 -316.115 1.000 1.000 50.081 C33H38N2O7 [M + Na]+ C33H38N2NaO7+ QHDZEMRVUUTUAM InChI=1S/C33H38N2O7/c1-4-5-16-34(18-22-6-11-25(39-2)12-7-22)30(36)20-35-19-27(24-10-15-28-29(17-24)42-21-41-28)31(33(37)38)32(35)23-8-13-26(40-3)14-9-23/h6-15,17,27,31-32H,4-5,16,18-21H2,1-3H3,(H,37,38) (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid CCCCN(CC1=CC=C(C=C1)OC)C(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5 2.600 22322856;54227912 PUBCHEM:(22322856 54227912) 2 597.258 624 10.399 731130472221900574 731117851036770978 7343 +1 1 0.174 0.174 -262.777 1.000 1.000 164.910 C23H33NO3 [M + H]+ C23H34NO3+ JSNAKIATBRGNKG InChI=1S/C23H33NO3/c1-16(12-13-20-18(3)11-8-14-23(20,5)6)9-7-10-17(2)15-21(25)24-19(4)22(26)27/h7,9-10,12-13,15,19H,8,11,14H2,1-6H3,(H,24,25)(H,26,27) N-Trans-Retinoylalanine CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC(C)C(=O)O)C)C 4.943 53972336;53972337;13942191;11516246;44301611 COCONUT:(CNP0424848);TeroMol:(TKC103422 TKC013756 TKC103423);SUPERNATURAL:(SN0174045);PUBCHEM:(53972336 53972337 13942191 11516246 44301611);LOTUS:(Q105134458);PUBMED:(null);KNAPSACK:(JSNAKIATBRGNKG-UHFFFAOYSA-N) 279969874 372.254 624 10.400 731130333423990933 731117851070325414 7344 +1 1 0.246 0.246 -149.501 1.000 1.000 159.466 C15H26N2O2 [M + H]+ C15H27N2O2+ ACWZISJYAYAEPT InChI=1S/C15H26N2O2/c1-12-10-16(12)14(18)8-6-4-3-5-7-9-15(19)17-11-13(17)2/h12-13H,3-11H2,1-2H3 1,1'-(1,9-Dioxononane-1,9-diyl)bis(2-methylaziridine) CC1CN1C(=O)CCCCCCCC(=O)N2CC2C 1.800 175171 NORMAN:(NS00062580);PUBCHEM:(175171);DSSTox:(DTXSID20888226) 137439215618 267.207 624 10.400 731130337169504427 731117851112268458 7345 +1 1 0.021 0.021 -233.778 0.948 0.964 8.632 C11H20N2O8 [M + H]+ C11H21N2O8+ REDMNGDGDYFZRE InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19) O-[2-(Acetylamino)-2-deoxy-D-glucopyranosyl]-L-serine CC(=O)NC1C(C(C(OC1OCC(C(=O)O)N)CO)O)O -5.600 58722092;9901193;146717882;69878280;102207121;102451571;102451572;40567827;97302357;16760241;16760242;56845652;70789218;70823475;70830519;91562689;70976372;3082114;3326906;60023963;60027942;54261955;68348279;139024449;59907232;447272;46782994;46936373;117670406;91243518;117743184;133688857;57817093 PUBCHEMANNOTATIONBIO;NORMAN:(NS00070072);BloodExposome:(447272 3326906);CHEBI:(90837 53608);MESH:(447272 3082114 3326906);PUBCHEM:(58722092 9901193 146717882 69878280 102207121 102451571 102451572 40567827 97302357 16760241 16760242 56845652 70789218 70823475 70830519 91562689 70976372 3082114 3326906 60023963 60027942 54261955 68348279 139024449 59907232 447272 46782994 46936373 117670406 91243518 117743184 133688857 57817093);DSSTox:(DTXSID40168855 DTXSID501214346);PUBMED 137460187238 309.130 624 10.401 731130338918529223 731117851150017198 7346 +1 1 0.240 0.240 -138.101 1.000 0.333 155.339 C22H22O6 [M + H]+ C22H23O6+ IIJOEIMDJPVULN InChI=1S/C22H22O6/c1-23-17-11-15(12-18(24-2)21(17)27-5)9-7-8-10-16-13-19(25-3)22(28-6)20(14-16)26-4/h11-14H,1-6H3 1,4-Bis(3,4,5-trimethoxyphenyl)-1,3-butadiyne COC1=CC(=CC(=C1OC)OC)C#CC#CC2=CC(=C(C(=C2)OC)OC)OC 4.200 51039564 PUBCHEM:(51039564) 2 383.150 624 10.401 731130367137806985 731117851191960242 7347 +1 1 0.076 0.076 -989.285 0.999 0.999 27.481 C45H67N3O9 [M + H]+ C45H68N3O9+ CIWKZNOTFZGIGW InChI=1S/C45H67N3O9/c1-31(49)12-14-35(15-17-37(51)30-47-24-20-33-9-5-4-6-10-33)39(56-32(2)50)28-41(57-43(54)45-21-8-7-11-36(45)16-19-42(53)48-45)44(22-25-46-26-23-44)29-34-13-18-38(52)40(27-34)55-3/h4-6,9-10,13,18,27,31,35-37,39,41,46-47,49,51-52H,7-8,11-12,14-17,19-26,28-30H2,1-3H3,(H,48,53) 7-hydroxy-1-{4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-4-(3-hydroxybutyl)-1-(2-oxo-decahydroquinoline-8a-carbonyloxy)-8-[(2-phenylethyl)amino]octan-3-yl acetate CC(CCC(CCC(CNCCC1=CC=CC=C1)O)C(CC(C2(CCNCC2)CC3=CC(=C(C=C3)O)OC)OC(=O)C45CCCCC4CCC(=O)N5)OC(=O)C)O 5.500 163022055;163022056 COCONUT:(CNP0298772);SUPERNATURAL:(SN0046932);PUBCHEM:(163022055 163022056) 3145730 794.495 624 10.401 731130339916773587 731117851229708982 7348 +1 1 0.061 0.061 -515.987 0.998 0.996 25.298 C32H50N2O4 [M + H]+ C32H51N2O4+ KWIUTYHGGHRBTD InChI=1S/C32H50N2O4/c1-2-3-6-13-28(35)19-17-26-18-20-31(36)29(26)14-7-4-5-8-16-32(37)38-24-23-34-22-10-9-15-30(34)27-12-11-21-33-25-27/h11-12,17,19,21,25-26,28-30,35H,2-10,13-16,18,20,22-24H2,1H3 CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)OCCN2CCCCC2C3=CN=CC=C3)O 5.800 163144095;163144096;16396627;4680836 COCONUT:(CNP0454173);SUPERNATURAL:(SN0197224);PUBCHEM:(163144095 163144096 16396627 4680836) 3145730 527.385 624 10.401 731130370665216729 731117851271652026 7349 +1 2 0.047 0.050 -336.783 0.232 0.604 25.781 C27H27N5O3 [M + Na]+ C27H27N5NaO3+ QKVIQZMYKXHOBA InChI=1S/C27H27N5O3/c1-18(33)30-21-8-5-7-19(15-21)26(34)32-27(31-22-9-6-10-23(16-22)35-2)28-14-13-20-17-29-25-12-4-3-11-24(20)25/h3-12,15-17,29H,13-14H2,1-2H3,(H,30,33)(H2,28,31,32,34) 3-(acetylamino)-N-{(E)-{[2-(1H-indol-3-yl)ethyl]amino}[(3-methoxyphenyl)imino]methyl}benzamide CC(=O)NC1=CC=CC(=C1)C(=O)NC(=NCCC2=CNC3=CC=CC=C32)NC4=CC(=CC=C4)OC 4.300 46282984 SUPERNATURAL:(SN0308219);PUBCHEM:(46282984) 1048578 492.200 624 10.402 731130327237392450 731117851305206462 7350 +1 1 0.072 0.072 -302.876 0.999 0.931 50.244 C29H29NO7 [M + H]+ C29H30NO7+ JANQMTUJGSVXNW InChI=1S/C29H29NO7/c1-34-21-10-6-19(7-11-21)26-25(27(31)20-8-12-22(35-2)13-9-20)28(32)29(33)30(26)16-15-18-5-14-23(36-3)24(17-18)37-4/h5-14,17,26,31H,15-16H2,1-4H3 (5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione COC1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)OC)O)C(=O)C(=O)N2CCC4=CC(=C(C=C4)OC)OC 4.800 4073962;17037884;6003525;1496419;1496420 PUBCHEM:(4073962 17037884 6003525 1496419 1496420) 2 504.202 624 10.402 731130375056653080 731117851380703938 7351 +1 2 0.172 0.172 -238.135 0.216 0.118 19.082 C30H25N5O4 [M - H2O + Na]+ C30H23N5NaO3+ HKVQWMQJTZDBNN InChI=1S/C30H25N5O4/c36-29(22-12-13-27-28(14-22)39-19-38-27)33-23-4-3-5-24(15-23)34-30(37)31-16-20-8-10-21(11-9-20)17-35-18-32-25-6-1-2-7-26(25)35/h1-15,18H,16-17,19H2,(H,33,36)(H2,31,34,37) N-[3-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]-1,3-benzodioxole-5-carboxamide C1OC2=C(O1)C=C(C=C2)C(=O)NC3=CC(=CC=C3)NC(=O)NCC4=CC=C(C=C4)CN5C=NC6=CC=CC=C65 4.200 155968155 PUBCHEM:(155968155) 2 524.169 624 10.402 731130377510320944 731117851418452678 7353 +1 1 0.102 0.102 -386.248 0.957 0.828 49.301 C27H26N2O5 [M + H]+ C27H27N2O5+ LVTBQPWOSYTORN InChI=1S/C27H26N2O5/c1-3-33-21-11-8-18(9-12-21)14-15-28-26(30)20-10-13-24-22(16-20)29-27(31)25(34-24)17-19-6-4-5-7-23(19)32-2/h4-13,16-17H,3,14-15H2,1-2H3,(H,28,30)(H,29,31) N-[2-(4-ethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide CCOC1=CC=C(C=C1)CCNC(=O)C2=CC3=C(C=C2)OC(=CC4=CC=CC=C4OC)C(=O)N3 4.500 46296670;72081816 SUPERNATURAL:(SN0216741);PUBCHEM:(46296670 72081816) 1048578 459.192 624 10.402 731130356857567710 731117851456201418 7354 +1 1 0.127 0.127 -336.970 0.524 0.042 64.727 C23H25N3O5 [M + Na]+ C23H25N3NaO5+ KNZFEJSUNZLZCG InChI=1S/C23H25N3O5/c1-23(2)22(29)26(15-20(27)24-17-6-4-3-5-7-17)18-14-16(8-9-19(18)31-23)21(28)25-10-12-30-13-11-25/h3-9,14H,10-13,15H2,1-2H3,(H,24,27) 2-[2,2-dimethyl-6-[4-morpholinyl(oxo)methyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide CC1(C(=O)N(C2=C(O1)C=CC(=C2)C(=O)N3CCOCC3)CC(=O)NC4=CC=CC=C4)C 1.600 645486 CHEBI:(123326);PUBCHEM:(645486);PUBMED:(null) 98 446.169 624 10.403 731130437547589138 731117851498144462 7355 +1 1 0.121 0.121 -545.020 0.990 0.531 40.156 C29H27NO7 [M + H]+ C29H28NO7+ RMDWVMYKLJWYAD InChI=1S/C29H27NO7/c1-16(2)35-22-14-9-17(15-23(22)34-4)24-25-26(20-7-5-6-8-21(20)36-29(25)32)37-27(24)28(31)30-18-10-12-19(33-3)13-11-18/h5-16,24,27H,1-4H3,(H,30,31) 3-[3-methoxy-4-(propan-2-yloxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxamide CC(C)OC1=C(C=C(C=C1)C2C(OC3=C2C(=O)OC4=CC=CC=C43)C(=O)NC5=CC=C(C=C5)OC)OC 4.700 97424995;97424996;97424997;97424998;71826174 COCONUT:(CNP0265903);SUPERNATURAL:(SN0329196);PUBCHEM:(97424995 97424996 97424997 97424998 71826174) 3145730 502.187 624 10.404 731130330324400228 731117851582030550 7357 +1 1 0.152 0.152 -256.637 1.000 0.333 111.981 C21H22O5 [M - H2O + H]+ C21H21O4+ BUWQOPHMYRXMLL InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one COC1=C(C=C(C=C1)C=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC 4.000 2272969;2272970;463904;1381237 COCONUT:(CNP0192909);NORMAN:(NS00009670);SUPERNATURAL:(SN0036098);PUBCHEM:(2272969 2272970 463904 1381237);DSSTox:(DTXSID00332757);PUBMED:(null) 137442361410 337.144 624 10.404 731130330605418608 731117851544281810 7356 +1 1 0.632 0.632 -72.919 1.000 1.000 245.949 C24H30O8 [M + H]+ C24H31O8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 447.202 624 10.404 731130385710185351 731117851623973594 7358 +1 1 0.280 0.280 -122.846 0.994 0.946 44.824 C24H30O8 [M + Na]+ C24H30NaO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 469.184 624 10.404 731133395056217546 731117851707859682 7360 +1 1 0.819 0.819 -101.795 1.000 1.000 233.844 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 624 10.404 731133407240670775 731117851670110942 7359 +1 1 0.190 0.190 -207.501 1.000 0.997 99.088 C20H25NO2 [M + H]+ C20H26NO2+ QNMKSVIJUVXRII InChI=1S/C20H25NO2/c1-17(16-21-14-8-3-9-15-21)22-19-12-6-7-13-20(19)23-18-10-4-2-5-11-18/h2,4-7,10-13,17H,3,8-9,14-16H2,1H3 1-[2-(2-Phenoxyphenoxy)propyl]piperidine CC(CN1CCCCC1)OC2=CC=CC=C2OC3=CC=CC=C3 4.700 211570 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(211570);DSSTox:(DTXSID90946044) 137506062338 312.196 624 10.404 731130392542706655 731117851745608422 7361 +1 1 0.025 0.025 -476.670 0.998 0.999 56.312 C33H39N3O6 [M + H]+ C33H40N3O6+ RAFMLKNPZZMZRA InChI=1S/C33H39N3O6/c1-22-18-36(31(37)21-40-4)23(2)20-42-29-16-15-27(17-28(29)33(39)35(3)19-30(22)41-5)34-32(38)26-13-11-25(12-14-26)24-9-7-6-8-10-24/h6-17,22-23,30H,18-21H2,1-5H3,(H,34,38) N-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzamide CC1CN(C(COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(CC1OC)C)C)C(=O)COC 4.100 54632201 CHEBI:(102745);PUBCHEM:(54632201) 34 574.290 624 10.404 731133427172003594 731117851787551466 7362 +1 1 0.079 0.079 -440.601 1.000 0.998 80.088 C35H40N2O6 [M + H]+ C35H41N2O6+ LUOUCHOLMUUZBO InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38) 4-[5-({2-[4-(Diphenylmethoxy)piperidin-1-yl]ethyl}amino)-5-oxopenta-1,3-dien-1-yl]-2-methoxyphenyl ethyl carbonate CCOC(=O)OC1=C(C=C(C=C1)C=CC=CC(=O)NCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)OC 6.400 20839274;154197650;6439232;130639 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(6439232);MESH:(6439232);PUBCHEM:(20839274 154197650 6439232 130639);PUBMED:(null) 20971590 585.296 624 10.405 731130338599762098 731117851825300206 7363 +1 1 0.622 0.622 -78.430 1.000 0.333 235.637 C24H30O8 [M + H3N + H]+ C24H34NO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 464.229 624 10.405 731130544963715529 731117851867243250 7364 +1 1 0.581 0.581 -144.308 1.000 0.500 92.897 C21H22O5 [M + H]+ C21H23O5+ QPBYXPLUADJZPQ InChI=1S/C21H22O5/c1-12-13(2)21(15-4-6-17-20(9-15)25-11-23-17)26-18(12)7-14-3-5-16-19(8-14)24-10-22-16/h3-6,8-9,12-13,18,21H,7,10-11H2,1-2H3 5-{5-[(2H-1,3-benzodioxol-5-yl)methyl]-3,4-dimethyloxolan-2-yl}-2H-1,3-benzodioxole CC1C(C(OC1CC2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.600 163065241;163065242 COCONUT:(CNP0356343);SUPERNATURAL:(SN0311404);PUBCHEM:(163065241 163065242) 3145730 355.155 624 10.405 731130348619954483 731117851909186294 7365 +1 1 0.011 0.011 -628.763 1.000 0.996 52.006 C31H36N2O8 [M + H]+ C31H37N2O8+ ULKKVMYTACUXQA InChI=1S/C31H36N2O8/c1-37-24-12-16(13-25(38-2)29(24)39-3)30(35)41-28-23(34)11-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28)31(36)40-4/h5-8,12-13,17,20,22-23,26,28,32,34H,9-11,14-15H2,1-4H3 methyl 17-hydroxy-18-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC(=CC(=C1OC)OC)C(=O)OC2C(CC3CN4CCC5=C(C4CC3C2C(=O)OC)NC6=CC=CC=C56)O 3.851 97043792;97043793;97043795;97043796;251565;3912587 COCONUT:(CNP0323259);SUPERNATURAL:(SN0373544);PUBCHEM:(97043792 97043793 97043795 97043796 251565 3912587);PUBMED:(null) 3145794 565.255 624 10.406 731130353875417500 731117851946935034 7366 +1 1 0.120 0.120 -156.524 1.000 1.000 195.931 C20H22O5 [M + H]+ C20H23O5+ ACZGXHWMDDHKRQ InChI=1S/C20H22O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,19-22H,1-4H3 Ribesin B CC1=C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C 2.800 162914186;73213069 COCONUT:(CNP0183252);SUPERNATURAL:(SN0002273);PUBCHEM:(162914186 73213069) 3145730 343.154 624 10.406 731130356702378451 731117851988878078 7367 +1 1 -Infinity -Infinity -479.416 1.000 1.000 78.277 C13H23N2O3S [M + H]+ C13H24N2O3S+ UQQWDCWQGOVYRQ InChI=1S/C13H23N2O3S/c16-13(4-3-11-2-1-7-14-10-11)15-12-5-8-19(17,18)9-6-12/h11-12H,1-10H2,(H,15,16) C1CC(C[N]C1)CCC(=O)NC2CCS(=O)(=O)CC2 0.100 43615349 PUBCHEM:(43615349) 2 288.150 624 10.407 731130384326064997 731117852026626818 7368 +1 1 0.607 0.607 -172.905 0.988 0.927 89.027 C17H19NO3 [M + K]+ C17H19KNO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 324.100 624 10.407 731137279791254588 731117852064375558 7369 +1 1 0.611 0.611 -26.564 1.000 1.000 71.809 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 624 10.407 731130358577232411 731117852110512906 7370 +1 1 0.691 0.802 -59.366 1.000 0.988 45.074 C22H28O7 [M + Na]+ C22H28NaO7+ JJVOBQHHQSQIMW InChI=1S/C22H28O7/c1-7-8-14-9-18(27-5)22(19(10-14)28-6)29-13(2)20(23)15-11-16(25-3)21(24)17(12-15)26-4/h7,9-13,20,23-24H,1,8H2,2-6H3 4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,6-dimethoxyphenol CC(C(C1=CC(=C(C(=C1)OC)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 3.800 21770235;24066897;25751145;25751146;25751147 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0305286);HMDB:(HMDB0039349);CHEBI:(175233);SUPERNATURAL:(SN0167414);FooDB:(FDB018905);PUBCHEM:(21770235 24066897 25751145 25751146 25751147);DSSTox:(DTXSID801111416);LOTUS:(Q105129981);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 427.173 624 10.407 731130369788607171 731117852148261646 7371 +1 1 0.162 0.162 -391.361 1.000 1.000 46.144 C34H38N2O10 [M + H]+ C34H39N2O10+ ACSFIAACPMCYMR InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3 1-[3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O 2.900 14782642 COCONUT:(CNP0189294);SUPERNATURAL:(SN0002058);PUBCHEM:(14782642);LOTUS:(Q111255248 Q104085080 Q104909265);PUBMED:(null) 271581250 635.261 624 10.407 731130384955210609 731117852223759126 7373 +1 2 0.038 0.038 -556.250 0.011 0.320 13.820 C31H41N5O6 [M + K]+ C31H41KN5O6+ GIYFVYCMJVUCPY InChI=1S/C31H41N5O6/c1-21(38)32-24(19-22-9-3-2-4-10-22)28(39)34-16-6-13-26(34)30(41)36-18-8-14-27(36)31(42)35-17-7-12-25(35)29(40)33-15-5-11-23(33)20-37/h2-4,9-10,20,23-27H,5-8,11-19H2,1H3,(H,32,38) Ac-Phe-Pro-Pro-Pro-Pro-al CC(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N5CCCC5C=O 1.300 445438 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(445438) 16777218 618.266 624 10.408 731130341137316064 731117852261507866 7374 +1 1 0.022 0.078 -434.162 1.000 0.808 46.309 C31H36N2O8 [M + Na]+ C31H36N2NaO8+ UGMYHMZSPHJQHL InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3 methyl 18-hydroxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2O)C(=O)OC)NC6=CC=CC=C56 3.851 4298369;5320895;162987329;251566 COCONUT:(CNP0260050);SUPERNATURAL:(SN0369808);PUBCHEM:(4298369 5320895 162987329 251566);DSSTox:(DTXSID00922238);LOTUS:(Q27231324);PUBMED:(null) 137710534722 587.237 624 10.408 731130361643268646 731117852303450910 7375 +1 1 0.990 0.990 -8.838 1.000 0.997 58.334 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 625 10.409 731130344345958646 731117852446057258 7378 +1 1 0.023 0.023 -317.106 1.000 0.978 58.770 C14H22N2O3 [M + Na]+ C14H22N2NaO3+ BNVQHKZSDDMBAW InChI=1S/C14H22N2O3/c1-3-16(4-2)10-9-15-14(18)11-19-13-7-5-12(17)6-8-13/h5-8,17H,3-4,9-11H2,1-2H3,(H,15,18) N-(2-Diethylaminoethyl)-2-(4-hydroxyphenoxy)acetamide CCN(CC)CCNC(=O)COC1=CC=C(C=C1)O 1.700 201749 MESH:(201749);PUBCHEM:(201749);DSSTox:(DTXSID40217736 DTXSID50200634) 137438953478 289.153 625 10.409 731130353997052337 731117852391531302 7377 +1 1 0.038 0.038 -643.730 1.000 1.000 52.043 C29H29NO8 [M + H]+ C29H30NO8+ HIKINLURCAYHIF InChI=1S/C29H29NO8/c1-16(31)37-26-23(27(30)32)24(17-8-6-5-7-9-17)29(18-10-12-19(34-2)13-11-18)28(26,33)25-21(36-4)14-20(35-3)15-22(25)38-29/h5-15,23-24,26,33H,1-4H3,(H2,30,32) 4-carbamoyl-2-hydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-3-yl acetate CC(=O)OC1C(C(C2(C1(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5)C(=O)N 2.300 85183010;10553960 COCONUT:(CNP0271412);SUPERNATURAL:(SN0126505);PUBCHEM:(85183010 10553960);LOTUS:(Q105028893) 271581186 520.197 625 10.410 731130353825085839 731117852483805998 7379 +1 1 0.629 0.629 -55.074 1.000 1.000 139.763 C13H16O3 [M + H]+ C13H17O3+ VTTIBUAIXVAPKR InChI=1S/C13H16O3/c1-9(2)4-5-10-8-11(13(15)16-3)6-7-12(10)14/h4,6-8,14H,5H2,1-3H3 Methyl 4-Hydroxy-3-(3'-Methyl-2'-Butenyl)Benzoate CC(=CCC1=C(C=CC(=C1)C(=O)OC)O)C 3.300 127925 COCONUT:(CNP0310558);SUPERNATURAL:(SN0399865);MESH:(127925);PUBCHEM:(127925);DSSTox:(DTXSID70143973);LOTUS:(Q83008045);PUBMED:(null) 137710534726 221.118 625 10.413 731130356542994888 731117852605440822 7382 +1 1 0.062 0.062 -444.729 0.977 0.076 10.476 C32H41NO9 [M + Na]+ C32H41NNaO9+ KCICRDIKYVDJTB InChI=1S/C32H41NO9/c1-17(34)42-31-14-21(39-4)30(36)13-19(22(31)27(30)41-28(35)18-9-7-6-8-10-18)32-20(38-3)11-12-29(16-37-2)15-33-26(32)23(31)24(40-5)25(29)32/h6-10,15,19-27,36H,11-14,16H2,1-5H3 Ouvrardianine A CC(=O)OC12CC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6N=C7)OC)COC)OC)O)OC 0.900 102287519 PUBCHEM:(102287519) 2 606.266 625 10.413 731130358015195666 731117852647383866 7383 +1 1 0.520 0.520 -136.609 1.000 1.000 217.911 C20H37NO3 [M + H]+ C20H38NO3+ GBQSRUAXKWJYGA InChI=1S/C20H37NO3/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20(24)21-17-18-22/h7,9,12,15,19,22-23H,2-6,8,10-11,13-14,16-18H2,1H3,(H,21,24) (13S)-13-hydroxy-N-(2-hydroxyethyl)octadeca-9,11-dienamide CCCCCC(C=CC=CCCCCCCCC(=O)NCCO)O 4.400 100925297;90946150;49824002;44348037 LIPIDMAPS:(LMFA08040071 LMFA08040074);PUBCHEM:(100925297 90946150 49824002 44348037);PUBMED:(null) 2147483714 340.285 625 10.414 731130356291336637 731117852727075650 7385 +1 1 0.065 0.065 -498.915 1.000 0.109 12.383 C31H41NO9 [M + Na]+ C31H41NNaO9+ HUBXRRHLHLNGHA InChI=1S/C31H41NO9/c1-32-13-29(14-37-2)17(33)11-18(38-3)31-16-12-30(36)26(41-28(35)15-9-7-6-8-10-15)19(16)20(22(34)27(30)40-5)21(25(31)32)23(39-4)24(29)31/h6-10,16-21,23-27,33,36H,11-14H2,1-5H3 16-Epi-Pyromesaconitine CN1CC2(C(CC(C34C2C(C(C31)C5C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5=O)OC)O)OC)OC)O)COC 0.500 21591114;163104333;50909236;50909238;102251698;20056246;3078573;3078999;19353588;78358545;78358547;122361887;122361889;138397650;24832669;24832670 COCONUT:(CNP0424598);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0135447);PUBCHEM:(21591114 163104333 50909236 50909238 102251698 20056246 3078573 3078999 19353588 78358545 78358547 122361887 122361889 138397650 24832669 24832670);DSSTox:(DTXSID10923938);LOTUS:(Q104401681 Q104401686);KNAPSACK:(HUBXRRHLHLNGHA-UHFFFAOYSA-N) 137777643538 594.266 625 10.414 731130357658679813 731117852764824390 7386 +1 1 0.541 0.680 -111.768 1.000 1.000 83.292 C17H21NO3 [M + H]+ C17H22NO3+ VQJVPZMMHGOHJI InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2,6,8-9,12H,1,3-5,7,10-11,13H2 (4E)-1-Piperidino-5-(1,3-benzodioxol-5-yl)-4-penten-1-one C1CCN(CC1)C(=O)CCC=CC2=CC3=C(C=C2)OCO3 2.900 9814446 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(9814446) 16777218 288.160 625 10.414 731130386578406301 731117852689326910 7384 +1 1 -Infinity -Infinity -582.299 1.000 1.000 137.240 C13H20N3O5 [M + H]+ C13H21N3O5+ YYRAZYXQKFCQSH InChI=1S/C13H20N3O5/c1-5(14)10(18)15-6(2)11(19)16-13(12(20)21)4-9(17)7-3-8(7)13/h3,5-9,17H,4,14H2,1-2H3,(H,15,18)(H,16,19)(H,20,21) CC(C(=O)NC(C)C(=O)NC1(CC(C2C1[CH]2)O)C(=O)O)N -3.900 58403704 PUBCHEM:(58403704) 2 299.148 625 10.415 731130366764513896 731117852806767434 7387 +1 1 0.072 0.058 -357.587 1.000 0.999 109.495 C35H38N2O6 [M + H]+ C35H39N2O6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 583.281 625 10.417 731130399522028588 731117852932596566 7390 +1 1 0.020 0.020 -395.950 1.000 0.995 48.519 C29H32O7 [M + Na]+ C29H32NaO7+ VPMXVRAWHNVGQA InChI=1S/C29H32O7/c1-26(2)20(31)18-15(14-11-9-10-12-17(14)36-23(18)29(7,8)25(26)35)13-16(30)19-21(32)27(3,4)24(34)28(5,6)22(19)33/h9-12,15,32H,13H2,1-8H3 9-[2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-oxoethyl]-2,2,4,4-tetramethyl-2,3,4,9-tetrahydro-1H-xanthene-1,3-dione CC1(C(=C(C(=O)C(C1=O)(C)C)C(=O)CC2C3=CC=CC=C3OC4=C2C(=O)C(C(=O)C4(C)C)(C)C)O)C 4.700 21638391;162988959 COCONUT:(CNP0261815);SUPERNATURAL:(SN0396628);PUBCHEM:(21638391 162988959);LOTUS:(Q104394185 Q105290881) 271581186 515.204 625 10.418 731130372359715575 731117852970345306 7391 +1 1 0.009 0.009 -488.866 0.997 0.986 162.756 C38H40O9 [M + H]+ C38H41O9+ LYUFGIYGYSHOAT InChI=1S/C38H40O9/c1-22(2)36-18-24(4)38-30(34(36)45-37(46-36,47-38)20-27-9-7-6-8-10-27)16-28(19-35(42)31(38)15-23(3)33(35)41)21-43-32(40)17-26-11-13-29(14-12-26)44-25(5)39/h6-16,24,30-31,34,42H,1,17-21H2,2-5H3 [(1R,2S,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-acetyloxyphenyl)acetate CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC=C(C=C6)OC(=O)C)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C 4.600 91666532;24834461 TeroMol:(TKC070362);PUBCHEM:(91666532 24834461);DSSTox:(DTXSID00866628) 137447342082 641.275 625 10.419 731130526152261937 731117853012288350 7392 +1 1 0.106 0.106 -207.213 1.000 1.000 150.095 C22H37NO3 [M + H]+ C22H38NO3+ XZQKRCUYLKDPEK InChI=1S/C22H37NO3/c1-2-3-13-16-21(25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(26)23-19-20-24/h4-5,8-11,14,17,21,24-25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,26) 15-hydroxy-N-(2-hydroxyethyl)icosa-5,8,11,13-tetraenamide CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCO)O 4.100 53394072;56845834;91886095;35020727;71433676;44256595;44347831 COCONUT:(CNP0265700);METACYC:(CPD-22256);CHEBI:(165580);LIPIDMAPS:(LMFA08040040);SUPERNATURAL:(SN0444370);PUBCHEM:(53394072 56845834 91886095 35020727 71433676 44256595 44347831);DSSTox:(DTXSID20849519);PUBMED:(null) 139589584994 364.285 625 10.420 731130385974426514 731117853054231394 7393 +1 1 0.870 0.880 -47.308 1.000 1.000 299.132 C17H22O4 [M + H]+ C17H23O4+ PQZAVXWUUFLUKB InChI=1S/C17H22O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h13-15H,1,5-8H2,2-4H3 3,8a-dimethyl-5-methylidene-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-8-yl acetate CC1=C2CC3C(=C)CCC(C3(CC2OC1=O)C)OC(=O)C 2.100 162907770;97045420;97045421;97045423;92466171;92466173;615378 COCONUT:(CNP0176354);TeroMol:(TKC036820 TKC134220 TKC134219 TKC134222 TKC134218 TKC134221);SUPERNATURAL:(SN0292881);PUBCHEM:(162907770 97045420 97045421 97045423 92466171 92466173 615378);LOTUS:(Q105213546);GNPS:(CCMSLIB00000854553);PUBMED:(null) 279973954 291.160 625 10.420 731130396883811318 731117853096174438 7394 +1 1 0.109 0.109 -241.839 1.000 0.000 73.440 C15H22N2O3 [M + Na]+ C15H22N2NaO3+ YTZNEHGBLNQONS InChI=1S/C15H22N2O3/c18-15(13-20-14-5-2-1-3-6-14)16-7-9-17-8-4-11-19-12-10-17/h1-3,5-6H,4,7-13H2,(H,16,18) Acetamide, 2-phenoxy-N-(2-(tetrahydro-1,4-oxazepin-4(5H)-yl)ethyl)- C1CN(CCOC1)CCNC(=O)COC2=CC=CC=C2 1.300 206408 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(206408);DSSTox:(DTXSID10198088) 137506062338 301.153 625 10.421 731130445877476971 731117853133923178 7395 +1 2 0.218 0.218 -245.483 0.344 0.347 67.704 C22H16ClNO3 [M + Na]+ C22H16ClNNaO3+ JZXJJUSAPPIAEJ InChI=1S/C22H16ClNO3/c23-17-11-12-19-18(13-17)22(15-7-3-1-4-8-15,16-9-5-2-6-10-16)21(27)24(19)14-20(25)26/h1-13H,14H2,(H,25,26) Indoline-1-acetic acid, 5-chloro-3,3-diphenyl-2-oxo- C1=CC=C(C=C1)C2(C3=C(C=CC(=C3)Cl)N(C2=O)CC(=O)O)C4=CC=CC=C4 4.400 51722 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(51722);DSSTox:(DTXSID80223230) 137506062338 400.069 625 10.422 731130366592547422 731117853188449134 7396 +1 1 0.985 0.985 -39.299 1.000 0.995 109.053 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.144 625 10.423 731130405532466254 731117853284918134 7398 +1 1 0.300 0.300 -171.447 0.607 0.593 52.813 C18H19NO3 [M + K]+ C18H19KNO3+ PPBZMESPFOWJQH InChI=1S/C18H19NO3/c1-3-19(4-2)18(21)14-11-22-15-10-9-12-7-5-6-8-13(12)17(20)16(14)15/h5-8,11H,3-4,9-10H2,1-2H3 4H-Benzo(4,5)cyclohepta(1,2-b)furan-3-carboxamide, 9,10-dihydro-N,N-diethyl-4-oxo- CCN(CC)C(=O)C1=COC2=C1C(=O)C3=CC=CC=C3CC2 2.900 3068506 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3068506);DSSTox:(DTXSID40232404) 137506062338 336.100 625 10.423 731130371961256684 731117853326861178 7399 +1 1 0.312 0.312 -110.557 1.000 0.992 57.142 C14H10O3 [M + H]+ C14H11O3+ IUUKYTCQAFDOQB InChI=1S/C14H10O3/c15-8-11-3-1-2-4-12(11)10-5-6-13-14(7-10)17-9-16-13/h1-8H,9H2 2-(1,3-Benzodioxole-5-yl)benzaldehyde C1OC2=C(O1)C=C(C=C2)C3=CC=CC=C3C=O 2.800 101571010 PUBCHEM:(101571010) 2 227.071 625 10.423 731130369209793208 731117853414941570 7401 +1 1 0.574 0.689 -71.072 1.000 1.000 116.054 C18H21NO3 [M + H]+ C18H22NO3+ RUXALYXWBMBHLF InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,6-dien-1-one C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 3.777 129858384;85321823;131752413;10935441 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217724);HMDB:(HMDB0038647);SUPERNATURAL:(SN0335920);FooDB:(FDB018042);PUBCHEM:(129858384 85321823 131752413 10935441);DSSTox:(DTXSID901152754);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138029301834 300.160 625 10.424 731130376667265827 731117853456884614 7402 +1 1 0.933 0.933 -109.576 1.000 0.996 108.016 C18H19NO3 [M + Na]+ C18H19NNaO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 320.126 625 10.424 731130450092752526 731117853570130826 7403 +1 1 0.898 0.917 -163.832 1.000 1.000 56.444 C17H23NO3 [M + H]+ C17H24NO3+ APZYKUZPJCQGPP InChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2 Tetrahydropiperine C1CCN(CC1)C(=O)CCCCC2=CC3=C(C=C2)OCO3 3.200 581676 COCONUT:(CNP0116175);NORMAN:(NS00027417);CHEBI:(184110);SUPERNATURAL:(SN0012264);PUBCHEM:(581676);DSSTox:(DTXSID00177988);LOTUS:(Q27269974);PUBMED:(null) 137710796898 290.176 626 10.427 731130362909948465 731117853704348562 7408 +1 1 0.182 0.182 -322.184 1.000 1.000 260.493 C23H29NO4 [M + H]+ C23H30NO4+ OYPJBWUSPIIITL InChI=1S/C23H29NO4/c1-4-6-7-8-9-11-19(25)20-18-13-15-12-16(10-5-2)24-14-17(15)21(26)23(18,3)28-22(20)27/h5,10,12,14,18,20H,4,6-9,11,13H2,1-3H3 Monascopyridine B CCCCCCCC(=O)C1C2CC3=CC(=NC=C3C(=O)C2(OC1=O)C)C=CC 4.800 101751765;162844538;162844539 COCONUT:(CNP0105417);SUPERNATURAL:(SN0278620);MESH:(101751765);PUBCHEM:(101751765 162844538 162844539);LOTUS:(Q104194026 Q75068350);PUBMED:(null) 271581254 384.217 626 10.427 731130418237013244 731117853792428954 7410 +1 1 0.092 0.092 -262.850 1.000 0.272 100.273 C18H18NO3 [M + H]+ C18H19NO3+ UEWXYQMNUUVSGR InChI=1S/C18H18NO3/c1-17(2)10-11(18(3,4)19(17)22)9-14-15(20)12-7-5-6-8-13(12)16(14)21/h5-10H,1-4H3 2-((1-Oxyl-2,2,5,5-tetramethyl-3-pyrrolin-3-yl)methenyl)indane-1,3-dione CC1(C=C(C(N1[O])(C)C)C=C2C(=O)C3=CC=CC=C3C2=O)C 2.300 130215 MESH:(130215);PUBCHEM:(130215);DSSTox:(DTXSID80154434);PUBMED:(null) 137438953542 297.137 626 10.428 731130464693124852 731117853830177694 7411 +1 2 0.014 0.014 -531.316 0.015 0.707 82.398 C26H33N5O4 [M + H]+ C26H34N5O4+ PYBNVPBCTAEKPN InChI=1S/C26H33N5O4/c1-17(27)26(35)31-14-8-13-22(31)25(34)30-21(16-19-11-6-3-7-12-19)24(33)29-20(23(28)32)15-18-9-4-2-5-10-18/h2-7,9-12,17,20-22H,8,13-16,27H2,1H3,(H2,28,32)(H,29,33)(H,30,34) CC(C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)N)N 1.478 46229263;44611434;49824337 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(46229263 44611434 49824337);PUBMED:(null) 16777282 480.260 626 10.429 731130369121712812 731117853867926434 7412 +1 1 0.064 0.064 -455.251 1.000 1.000 44.250 C29H30N2O5 [M + H]+ C29H31N2O5+ VAZXOAQKSHWHQJ InChI=1S/C29H30N2O5/c1-20(2)24-13-10-21(3)16-26(24)35-19-28(32)31-30-18-23-11-14-25(27(17-23)34-4)36-29(33)15-12-22-8-6-5-7-9-22/h5-18,20H,19H2,1-4H3,(H,31,32) [2-Methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate CC1=CC(=C(C=C1)C(C)C)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C=CC3=CC=CC=C3)OC 6.200 4201043;9652877;6034953 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4201043 9652877 6034953) 67108866 487.223 626 10.430 731130374037437186 731117853905675174 7413 +1 1 0.046 0.046 -637.672 1.000 0.542 54.870 C30H34N2O8 [M + H]+ C30H35N2O8+ PBNLNUDRWRYLFB InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3 1-[2,4-bis(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2 3.000 163023285 COCONUT:(CNP0300277);SUPERNATURAL:(SN0280923);PUBCHEM:(163023285) 3145730 551.240 626 10.431 731130370841377505 731117853943423914 7414 +1 1 0.196 0.196 -200.702 0.999 0.995 33.770 C20H24O6 [M + H]+ C20H25O6+ AKVBJGXAEANPJM InChI=1S/C20H24O6/c1-7-12(3)19(23)25-17(9-13(4)15(6)22)18-14(5)20(24)26-16(18)8-11(2)10-21/h7-10,16-18H,5H2,1-4,6H3 [(Z,1S)-3-methyl-1-[(2S,3R)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopent-2-enyl] (Z)-2-methylbut-2-enoate CC=C(C)C(=O)OC(C=C(C)C(=O)C)C1C(OC(=O)C1=C)C=C(C)C=O 2.200 137661512 PUBCHEM:(137661512);LOTUS:(Q114780370);PUBMED:(null) 268435522 361.165 626 10.432 731134783349880931 731117853985366958 7415 +1 1 0.112 0.112 -194.619 0.767 0.500 70.335 C21H28O7 [M + H]+ C21H29O7+ ODDNOMIHMHLDJZ InChI=1S/C21H28O7/c1-11(2)17(23)14(6)27-20(25)15-9-7-8-10-16(15)21(26)28-19(13(5)22)18(24)12(3)4/h7,9,13-16,19,22H,1,3,8,10H2,2,4-6H3 1-O-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-O-(4-methyl-3-oxopent-4-en-2-yl) cyclohex-3-ene-1,2-dicarboxylate CC(C(C(=O)C(=C)C)OC(=O)C1CCC=CC1C(=O)OC(C)C(=O)C(=C)C)O 2.800 70580758 PUBCHEM:(70580758) 2 393.192 626 10.432 731134800349395149 731117854023115698 7416 +1 1 0.131 0.131 -234.692 1.000 1.000 200.581 C22H25NO5 [M + H]+ C22H26NO5+ DHQHNFVOEHATPH InChI=1S/C22H25NO5/c1-2-25-17-7-3-5-9-19(17)27-16-11-13-23(14-12-16)22(24)21-15-26-18-8-4-6-10-20(18)28-21/h3-10,16,21H,2,11-15H2,1H3 2,3-Dihydro-1,4-benzodioxin-3-yl-[4-(2-ethoxyphenoxy)piperidin-1-yl]methanone CCOC1=CC=CC=C1OC2CCN(CC2)C(=O)C3COC4=CC=CC=C4O3 3.800 56041560 PUBCHEM:(56041560) 2 384.181 626 10.432 731130435412688364 731117854060864438 7417 +1 1 0.031 0.031 -437.774 0.995 0.142 72.002 C29H37N7O7 [M + H]+ C29H38N7O7+ SARCREGSCJJPFJ InChI=1S/C29H37N7O7/c1-19(28(40)33-13-15-34(16-14-33)29(41)42)30-26(38)22-17-25(36(32-22)21-9-3-2-4-10-21)43-18-24(37)35-12-6-11-23(35)27(39)31-20-7-5-8-20/h2-4,9-10,17,19-20,23H,5-8,11-16,18H2,1H3,(H,30,38)(H,31,39)(H,41,42) 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid CC(C(=O)N1CCN(CC1)C(=O)O)NC(=O)C2=NN(C(=C2)OCC(=O)N3CCCC3C(=O)NC4CCC4)C5=CC=CC=C5 1.400 68180194;68180235;68180384 PUBCHEM:(68180194 68180235 68180384) 2 596.284 626 10.433 731130382434433883 731117854098613178 7418 +1 1 0.207 0.207 -184.070 0.980 0.847 38.867 C22H24O6 [M + H]+ C22H25O6+ NURXSAWWSQDCDU InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3 12-methyl-8-(prop-2-en-1-yl)-11-(3,4,5-trimethoxyphenyl)-3,5,10-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-triene CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 4.600 162819450;122177529 COCONUT:(CNP0078794);SUPERNATURAL:(SN0255754);PUBCHEM:(162819450 122177529);LOTUS:(Q110178624);PUBMED:(null) 271581250 385.165 626 10.433 731130382270856015 731117854136361918 7419 +1 1 0.229 0.229 -171.651 1.000 1.000 240.670 C23H30O8 [M - H2O + H]+ C23H29O7+ XYZHIKQPDFXBSJ InChI=1S/C23H30O8/c1-26-18-8-13(7-17(25)22(18)29-4)6-15-12-31-21(16(15)11-24)14-9-19(27-2)23(30-5)20(10-14)28-3/h7-10,15-16,21,24-25H,6,11-12H2,1-5H3 5-{[4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl}-2,3-dimethoxyphenol COC1=CC(=CC(=C1OC)O)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC 2.700 14655035;14655036;162858780 COCONUT:(CNP0121704);SUPERNATURAL:(SN0443837);PUBCHEM:(14655035 14655036 162858780);LOTUS:(Q105344758) 271581186 417.192 626 10.434 731130381415217988 731117854257996746 7422 +1 1 0.161 0.161 -345.690 0.999 0.986 39.579 C34H42N2O6 [M + H]+ C34H43N2O6+ DZQDUCHGDKANHK InChI=1S/C34H42N2O6/c1-41-28-13-9-25(10-14-28)31(37)18-17-30(34(40)36-21-7-4-8-22-36)27(24-33(39)35-19-5-3-6-20-35)23-32(38)26-11-15-29(42-2)16-12-26/h9-18,27,30H,3-8,19-24H2,1-2H3 Dzqduchgdkanhk-zcxunetksa- COC1=CC=C(C=C1)C(=O)CC(CC(=O)N2CCCCC2)C(C=CC(=O)C3=CC=C(C=C3)OC)C(=O)N4CCCCC4 4.100 23265209 PUBCHEM:(23265209) 2 575.312 626 10.435 731130374981155597 731117854337688530 7424 +1 1 0.039 0.039 -333.201 1.000 0.718 30.262 C22H22N2O4 [M + Na]+ C22H22N2NaO4+ QGHYCDSDHJNMOE InChI=1S/C22H22N2O4/c1-3-16-7-4-6-15(2)22(16)23-21(25)13-11-19-10-12-20(28-19)17-8-5-9-18(14-17)24(26)27/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,25) N-(2-Ethyl-6-methylphenyl)-3-(5-(3-nitrophenyl)furan-2-yl)propanamide CCC1=CC=CC(=C1NC(=O)CCC2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-])C 4.700 24208990 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(24208990) 67108866 401.148 626 10.435 731130427099577682 731117854299939790 7423 +1 1 0.374 0.374 -125.030 1.000 0.997 230.295 C21H24O5 [M + H]+ C21H25O5+ HSMDOSKNXLVXIP InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3 Calopiptin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 4.300 9548905;9548906;163187712;134715084;94828221;10428345;10450921;45268387;26113494;26113495;188429;12302263;12302264;12302265;12302266;12302267 COCONUT:(CNP0173484);CHEBI:(65937 65938);SUPERNATURAL:(SN0134200);MESH:(9548905 10450921);PUBCHEM:(9548905 9548906 163187712 134715084 94828221 10428345 10450921 45268387 26113494 26113495 188429 12302263 12302264 12302265 12302266 12302267);DSSTox:(DTXSID60977527);LOTUS:(Q104400215 Q105033116 Q105033114 Q105033112 Q105033117 Q105033111 Q82962717 Q27134438 Q105033109 Q105033113 Q104396372 Q105033107 Q105033108 Q104399510 Q27134436);PUBMED:(null);KNAPSACK:(HSMDOSKNXLVXIP-UHFFFAOYSA-N) 137710534774 357.170 626 10.436 731130434015985095 731117854379631574 7425 +1 1 0.605 0.605 -108.053 1.000 0.998 48.581 C23H30O8 [M + Na]+ C23H30NaO8+ QHYPOKHWZKVCEW InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3 Myristicanol A CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)C=CCO)OC 2.800 163194549;154497063;14018328;162926503;162926504;131753104;72726274 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0196275);HMDB:(HMDB0041311);CHEBI:(176118);SUPERNATURAL:(SN0305908);FooDB:(FDB021230);PUBCHEM:(163194549 154497063 14018328 162926503 162926504 131753104 72726274);DSSTox:(DTXSID501107771);LOTUS:(Q105221215 Q105221214);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(QHYPOKHWZKVCEW-UHFFFAOYSA-N) 138297737274 457.184 626 10.437 731130377879419705 731117854421574618 7426 +1 1 0.427 0.458 -92.332 1.000 1.000 253.217 C11H12O4 [M + H]+ C11H13O4+ CDICDSOGTRCHMG InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 Sinapaldehyde COC1=CC(=CC(=C1O)OC)C=CC=O 1.400 16109953;5280802;5352903;153710440;10987510;119216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258301);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280802);SUPERNATURAL:(SN0042630 SN0042631);MESH:(5280802);FooDB:(FDB001515);PUBCHEM:(16109953 5280802 5352903 153710440 10987510 119216);COCONUT:(CNP0165715);METACYC:(SINAPALDEHYDE);PLANTCYC:(SINAPALDEHYDE);CHEBI:(27949);KEGG:(C05610);DSSTox:(DTXSID10863340 DTXSID201016569 DTXSID901233504);LOTUS:(Q63392287 Q2288772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CDICDSOGTRCHMG-UHFFFAOYSA-N) 138503391614 209.081 626 10.437 731130387249494962 731117854463517662 7427 +1 1 0.357 0.357 -140.641 1.000 1.000 200.342 C17H32O4 [M - H2O + H]+ C17H31O3+ WZFKQOQODVEDIE InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-16(20)11-15(13-18)12-17(21)14-19/h1,15-21H,3-14H2 4-(hydroxymethyl)hexadec-15-yne-1,2,6-triol C#CCCCCCCCCC(CC(CC(CO)O)CO)O 2.600 162820200;162820201 COCONUT:(CNP0080370);SUPERNATURAL:(SN0423992);PUBCHEM:(162820200 162820201);LOTUS:(Q104200763) 271581186 283.227 626 10.437 731130436918443532 731117854539015138 7428 +1 1 0.117 0.117 -293.100 1.000 0.976 27.085 C22H22N2O4 [M - H2O + Na]+ C22H20N2NaO3+ QGHYCDSDHJNMOE InChI=1S/C22H22N2O4/c1-3-16-7-4-6-15(2)22(16)23-21(25)13-11-19-10-12-20(28-19)17-8-5-9-18(14-17)24(26)27/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,25) N-(2-Ethyl-6-methylphenyl)-3-(5-(3-nitrophenyl)furan-2-yl)propanamide CCC1=CC=CC(=C1NC(=O)CCC2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-])C 4.700 24208990 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(24208990) 67108866 383.137 626 10.438 731130385013930876 731117854576763878 7430 +1 1 0.032 0.032 -181.308 1.000 0.244 169.063 C23H30O8 [M + H3N + H]+ C23H34NO8+ UNKGUBXYWZLDSC InChI=1S/C23H30O8/c1-7-28-12-17-20-18(30-21(25)13(2)3)9-14(4)8-16(29-15(5)24)10-23(6,27)11-19(20)31-22(17)26/h8,11,16,18,27H,2,7,9-10,12H2,1,3-6H3 8-(acetyloxy)-3-(ethoxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-2H,4H,5H,8H,9H,10H-cyclodeca[b]furan-4-yl 2-methylprop-2-enoate CCOCC1=C2C(CC(=CC(CC(C=C2OC1=O)(C)O)OC(=O)C)C)OC(=O)C(=C)C 1.300 162951193;162951194 COCONUT:(CNP0221994);TeroMol:(TKC042119 TKC178284);SUPERNATURAL:(SN0375053);PUBCHEM:(162951193 162951194) 11534338 452.229 626 10.438 731130426071973161 731117854618706922 7431 +1 1 0.120 0.120 -506.334 1.000 0.929 71.211 C27H33NO6 [M + H]+ C27H34NO6+ BTOAVXHUFAVBMQ InChI=1S/C27H33NO6/c1-4-6-7-8-9-12-22(29)24-21-16-18-15-19(11-5-2)28(14-10-13-23(30)31)17-20(18)25(32)27(21,3)34-26(24)33/h5,11,15-17H,4,6-10,12-14H2,1-3H3,(H,30,31) 4-[9a-methyl-3-octanoyl-2,9-dioxo-6-(prop-1-en-1-yl)-2H,7H,9H,9aH-furo[3,2-g]isoquinolin-7-yl]butanoic acid CCCCCCCC(=O)C1=C2C=C3C=C(N(C=C3C(=O)C2(OC1=O)C)CCCC(=O)O)C=CC 4.300 162823165;75528769 COCONUT:(CNP0086782);SUPERNATURAL:(SN0035075);PUBCHEM:(162823165 75528769) 3145730 468.239 626 10.440 731130429372890490 731117854656455662 7432 +1 1 0.031 0.031 -551.691 1.000 1.000 113.959 C22H21ClN2O8 [M + H]+ C22H22ClN2O8+ IMZOVGZUDCFUML InChI=1S/C22H21ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,8,15,26,30,32-33H,6H2,1-3H3,(H2,24,31) 5a,11a-Dehydrochlortetracycline CC1(C2=C(C(=O)C3=C(C=CC(=C31)Cl)O)C(=O)C4(C(C2)C(C(=O)C(=C4O)C(=O)N)N(C)C)O)O 0.900 102093927;76211553;54726727 COCONUT:(CNP0277430);CHEBI:(81649);SUPERNATURAL:(SN0482447);KEGG:(C18298);PUBCHEM:(102093927 76211553 54726727);LOTUS:(Q115952010 Q27155530) 271581474 477.106 626 10.441 731130431570705831 731117854731953142 7434 +1 1 0.068 0.068 -328.991 0.715 0.525 120.974 C21H25NO7S [M + K]+ C21H25KNO7S+ POSHWWRILMRTTE InChI=1S/C21H25NO7S/c1-26-16-12-20(28-3)17(21(13-16)29-4)7-10-30(24,25)14-15-5-6-19(27-2)18(11-15)22-8-9-23/h5-7,9-13,22H,8,14H2,1-4H3 2-[2-Methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]anilino]acetaldehyde COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC=O 2.500 139032032;73707390 CHEBI:(94588);PUBCHEM:(139032032 73707390) 34 474.098 626 10.441 731130463380307683 731117854773896186 7435 +1 1 0.027 0.027 -311.069 0.920 0.073 44.989 C19H39NO4 [M + H]+ C19H40NO4+ PEMMQZWMTJRCAR InChI=1S/C19H39NO4/c1-2-3-4-5-6-7-8-9-10-11-16(22)12-15-13-18(23)19(24)17(14-21)20-15/h15-24H,2-14H2,1H3 2-(hydroxymethyl)-6-(2-hydroxytridecyl)piperidine-3,4-diol CCCCCCCCCCCC(CC1CC(C(C(N1)CO)O)O)O 4.000 21777912;163064325;101778072;71698050;71698149;11302398;72791082 COCONUT:(CNP0355055);SUPERNATURAL:(SN0283227);MESH:(11302398);PUBCHEM:(21777912 163064325 101778072 71698050 71698149 11302398 72791082);LOTUS:(Q105207185);PUBMED:(null) 271581254 346.296 626 10.442 731130432870940093 731117854811644926 7436 +1 1 0.089 0.089 -344.860 1.000 0.934 98.887 C22H22N2O4 [M + H]+ C22H23N2O4+ WKZCLVUWGOTILL InChI=1S/C22H22N2O4/c1-3-5-19(25)23-13-7-9-15-17(11-13)22(28)18-12-14(24-20(26)6-4-2)8-10-16(18)21(15)27/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26) 2,7-Bis(butyramido)anthraquinone CCCC(=O)NC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)CCC 2.900 44243462 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44243462);PUBMED:(null) 16777282 379.166 627 10.442 731130387207551912 731117854857782274 7437 +1 1 0.033 0.033 -180.029 1.000 0.999 144.735 C22H24N2O3 [M + K]+ C22H24KN2O3+ MBUABKQHIVVBGM InChI=1S/C22H24N2O3/c1-15(18-5-3-17(4-6-18)11-21-12-26-21)23-24-16(2)19-7-9-20(10-8-19)25-13-22-14-27-22/h3-10,21-22H,11-14H2,1-2H3 N-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethylideneamino]-1-[4-(oxiran-2-ylmethyl)phenyl]ethanimine CC(=NN=C(C)C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)CC4CO4 3.400 54064159 PUBCHEM:(54064159) 2 403.141 627 10.442 731130444900204119 731117854895531014 7438 +1 1 0.366 0.366 -143.850 1.000 0.500 216.284 C21H22O4 [M + H]+ C21H23O4+ TVNNKYFSPAYFHJ InChI=1S/C21H22O4/c1-12-13(2)17(15-4-6-19-21(8-15)25-11-23-19)9-16(12)14-3-5-18-20(7-14)24-10-22-18/h3-8,12-13,16-17H,9-11H2,1-2H3 5-[4-(2H-1,3-benzodioxol-5-yl)-2,3-dimethylcyclopentyl]-2H-1,3-benzodioxole CC1C(C(CC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 5.300 162968024;162968025;73774559 COCONUT:(CNP0239490);SUPERNATURAL:(SN0361170);PUBCHEM:(162968024 162968025 73774559) 3145730 339.160 627 10.442 731130398456675355 731117854941668362 7439 +1 1 0.078 0.078 -377.889 1.000 1.000 125.984 C17H32O4 [M + Na]+ C17H32NaO4+ WZFKQOQODVEDIE InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-16(20)11-15(13-18)12-17(21)14-19/h1,15-21H,3-14H2 4-(hydroxymethyl)hexadec-15-yne-1,2,6-triol C#CCCCCCCCCC(CC(CC(CO)O)CO)O 2.600 162820200;162820201 COCONUT:(CNP0080370);SUPERNATURAL:(SN0423992);PUBCHEM:(162820200 162820201);LOTUS:(Q104200763) 271581186 323.220 627 10.443 731130428479503720 731117854979417102 7440 +1 1 0.031 0.031 -196.131 0.996 0.856 38.697 C23H24O6 [M + H]+ C23H25O6+ HVRHFRFEPHZWDC InChI=1S/C23H24O6/c1-3-4-10-25-16-6-8-18-20(13-16)28-15(2)23(22(18)24)29-17-7-9-19-21(14-17)27-12-5-11-26-19/h6-9,13-14H,3-5,10-12H2,1-2H3 7-butoxy-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-2-methyl-4H-chromen-4-one CCCCOC1=CC2=C(C=C1)C(=O)C(=C(O2)C)OC3=CC4=C(C=C3)OCCCO4 5.000 1755865 COCONUT:(CNP0240757);SUPERNATURAL:(SN0136772);PUBCHEM:(1755865) 3145730 397.163 627 10.443 731130391544462281 731117855017165842 7441 +1 1 0.227 0.227 -193.527 1.000 0.993 30.490 C20H24O5 [M + Na]+ C20H24NaO5+ IWFDIRAQIJKUJO InChI=1S/C20H24O5/c1-21-17-7-5-13(9-19(17)23-3)15-11-25-12-16(15)14-6-8-18(22-2)20(10-14)24-4/h5-10,15-16H,11-12H2,1-4H3 3,4-bis(3,4-dimethoxyphenyl)oxolane COC1=C(C=C(C=C1)C2COCC2C3=CC(=C(C=C3)OC)OC)OC 3.200 162820715;162820716 COCONUT:(CNP0080743);SUPERNATURAL:(SN0156923);PUBCHEM:(162820715 162820716) 3145730 367.152 627 10.443 731130389791243198 731117855092663322 7443 +1 1 0.318 0.318 -130.223 1.000 0.800 23.151 C22H28O6 [M + Na]+ C22H28NaO6+ INGQOQQCQKLKSZ InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3 4-{2-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]propyl}-2,6-dimethoxyphenol CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC 4.800 101173826;163188160;163195114;162900785;162900786 COCONUT:(CNP0168813);SUPERNATURAL:(SN0150136);PUBCHEM:(101173826 163188160 163195114 162900785 162900786);LOTUS:(Q105116191 Q105116193) 271581186 411.179 627 10.443 731130434510912978 731117855134606366 7444 +1 1 0.073 0.073 -416.182 1.000 0.922 69.310 C36H42N2O6 [M + H]+ C36H43N2O6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 599.312 627 10.444 731130403091381315 731117855172355106 7445 +1 1 0.487 0.487 -113.544 1.000 0.500 153.018 C22H28O6 [M + H3N + H]+ C22H32NO6+ AGYZMBXYRZJNNA InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3 4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C 4.000 163044947;163044948;76317427;131751451 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0326872);HMDB:(HMDB0033540);CHEBI:(175947);SUPERNATURAL:(SN0005371);FooDB:(FDB011600);PUBCHEM:(163044947 163044948 76317427 131751451);LOTUS:(Q104912107 Q110198717);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783850 406.223 627 10.445 731130412947995821 731117855247852586 7447 +1 1 0.097 0.097 -378.188 1.000 0.995 68.994 C24H35NO6 [M + H]+ C24H36NO6+ VOXUPDHYBHIXPH InChI=1S/C24H35NO6/c1-11(26)31-19-17-21-24(15(29-4)6-7-22(2,10-25-21)20(19)24)13-8-12-14(28-3)9-23(17,30-5)16(13)18(12)27/h10,12-21,27H,6-9H2,1-5H3 Peregrinine CC(=O)OC1C2C3C4(C1C(CCC4OC)(C=N3)C)C5CC6C(CC2(C5C6O)OC)OC 0.400 163106323;163106324;101929537 COCONUT:(CNP0426291);SUPERNATURAL:(SN0396175);PUBCHEM:(163106323 163106324 101929537);LOTUS:(Q105290517);KNAPSACK:(VOXUPDHYBHIXPH-UHFFFAOYSA-N) 271581202 434.255 627 10.447 731130469118115591 731117855285601326 7448 +1 1 0.040 0.040 -285.882 1.000 0.945 51.186 C22H20N2O3 [M + H]+ C22H21N2O3+ MYDKCEWENXRVCA InChI=1S/C22H20N2O3/c25-21(19-11-5-2-6-12-19)22(26)24-23-15-18-10-7-13-20(14-18)27-16-17-8-3-1-4-9-17/h1-15,21,25H,16H2,(H,24,26) 2-hydroxy-2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide C1=CC=C(C=C1)COC2=CC=CC(=C2)C=NNC(=O)C(C3=CC=CC=C3)O 3.700 9624794;5437488;5437489;5854228;3535138 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9624794 5437488 5437489 5854228 3535138) 67108866 361.155 627 10.447 731130430945754524 731117855323350066 7449 +1 1 0.264 0.264 -145.184 1.000 0.861 55.514 C14H15NO [M + H]+ C14H16NO+ UZCUKRQNGYSLLG InChI=1S/C14H15NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,11-12H2 3-Phenyl-1-piperidino-2-propyn-1-one C1CCN(CC1)C(=O)C#CC2=CC=CC=C2 2.800 99266 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(99266);DSSTox:(DTXSID50161731) 137506062338 214.123 627 10.448 731130463938150126 731117855361098806 7450 +1 1 0.284 0.284 -314.822 0.999 0.996 31.030 C20H23NO6 [M + H]+ C20H24NO6+ HSQYBMSPLYALCD InChI=1S/C20H23NO6/c1-23-17-8-13(9-18(24-2)20(17)25-3)5-7-19(22)21-11-14-4-6-15-16(10-14)27-12-26-15/h4,6,8-10H,5,7,11-12H2,1-3H3,(H,21,22) N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide COC1=CC(=CC(=C1OC)OC)CCC(=O)NCC2=CC3=C(C=C2)OCO3 2.700 2597144 SUPERNATURAL:(SN0134371);PUBCHEM:(2597144);PUBMED:(null) 1048642 374.160 627 10.449 731130410930535574 731117855398847546 7451 +1 1 -Infinity -Infinity -800.450 1.000 0.050 58.977 C22H27O6 [M + H]+ C22H28O6+ BACYOAZXDHZMEZ InChI=1S/C22H27O6/c1-13-7-9-17-15(8-10-18(23)14-5-3-4-6-14)19(24)25-20-22(17)16(13)11-12-21(2,26-20)27-28-22/h3-6,13,15-17,20H,7-12H2,1-2H3 CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)CCC(=O)[C]5[CH][CH][CH][CH]5 3.800 10553670;10625452 PUBCHEM:(10553670 10625452) 2 388.189 627 10.452 731130408871132300 731117855436596286 7452 +1 1 0.230 0.230 -275.109 1.000 0.965 48.791 C22H22N2O3 [M + H]+ C22H23N2O3+ TZRLXJWNQJZPGJ InChI=1S/C22H22N2O3/c1-14-19(13-24-10-9-15-5-3-4-6-17(15)12-24)21(25)18-11-16(22(26)27-2)7-8-20(18)23-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,25) methyl 2-methyl-4-oxo-3-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,4-dihydroquinoline-6-carboxylate CC1=C(C(=O)C2=C(N1)C=CC(=C2)C(=O)OC)CN3CCC4=CC=CC=C4C3 3.200 3423819;1577530 COCONUT:(CNP0009949);SUPERNATURAL:(SN0364486);PUBCHEM:(3423819 1577530) 3145730 363.171 627 10.452 731130413593918650 731117855516288070 7454 +1 2 0.029 0.029 -612.864 0.018 0.085 42.718 C31H42N2O10 [M + Na]+ C31H42N2NaO10+ ZVGSBMSQLRSOHN InChI=1S/C31H42N2O10/c1-31(2,3)16-26(34)43-18-21-17-32(29(35)19-12-22(37-4)27(41-8)23(13-19)38-5)10-11-33(21)30(36)20-14-24(39-6)28(42-9)25(15-20)40-7/h12-15,21H,10-11,16-18H2,1-9H3 (1,4-Bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl 3,3-dimethylbutanoate CC(C)(C)CC(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC 3.800 3075904 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3075904);DSSTox:(DTXSID30926340);PUBMED 137506062402 625.276 627 10.453 731130414457945286 731117855554036810 7455 +1 1 0.125 0.125 -206.575 1.000 1.000 219.924 C22H26O4 [M + H]+ C22H27O4+ GRJMIMFTPGNXIC InChI=1S/C22H26O4/c1-13-9-16-11-20(25-5)21(26-6)12-17(16)22(14(13)2)15-7-8-18(23-3)19(10-15)24-4/h7-12,14,22H,1-6H3 (-)-Cyclogalgravin CC1C(C2=CC(=C(C=C2C=C1C)OC)OC)C3=CC(=C(C=C3)OC)OC 4.600 21722960;162966989;12305410;12305411 COCONUT:(CNP0238419);SUPERNATURAL:(SN0113361);PUBCHEM:(21722960 162966989 12305410 12305411);LOTUS:(Q105016093);KNAPSACK:(GRJMIMFTPGNXIC-UHFFFAOYSA-N) 271581202 355.191 627 10.456 731130487896014711 731117855595979854 7456 +1 1 0.202 0.202 -94.117 1.000 1.000 261.749 C14H16O [M + H]+ C14H17O+ ANVATFKUQXCURX InChI=1S/C14H16O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h3,5,10-11H,4,12-13H2,1-2H3 tetradeca-6,12-dien-8,10-diyn-3-one CCC(=O)CCC=CC#CC#CC=CC 3.100 101414289;162928852 COCONUT:(CNP0198640);SUPERNATURAL:(SN0010560);PUBCHEM:(101414289 162928852) 3145730 201.128 628 10.458 731130489762480013 731117855633728594 7457 +1 2 0.050 0.050 -99.449 0.114 0.012 149.810 C15H16O2 [M - H2O + H]+ C15H15O+ IIAPMVVOZXWYMK InChI=1S/C15H16O2/c1-4-6-7-8-9-10-11-12-13-17-15(16)14(3)5-2/h4-6,11-12H,13H2,1-3H3 deca-2,8-dien-4,6-diyn-1-yl 2-methylbut-2-enoate CC=CC#CC#CC=CCOC(=O)C(=CC)C 3.600 162889053 COCONUT:(CNP0155792);SUPERNATURAL:(SN0146211);PUBCHEM:(162889053);LOTUS:(Q105113353 Q105113350) 271581186 211.112 628 10.458 731130500508287019 731117855671477334 7458 +1 1 0.027 0.027 -211.601 0.998 0.995 36.841 C17H20O4 [M + Na]+ C17H20NaO4+ GZCRDEPNFSDVCM InChI=1S/C17H20O4/c1-11(2)5-6-13-10-14(17(19)20)7-8-15(13)21-16(18)9-12(3)4/h5,7-10H,6H2,1-4H3,(H,19,20) 3-(3-methylbut-2-en-1-yl)-4-[(3-methylbut-2-enoyl)oxy]benzoic acid CC(=CCC1=C(C=CC(=C1)C(=O)O)OC(=O)C=C(C)C)C 4.600 101614957 COCONUT:(CNP0146931);SUPERNATURAL:(SN0119218);PUBCHEM:(101614957);LOTUS:(Q105024348) 271581186 311.126 628 10.459 731130497568079863 731117855709226074 7459 +1 1 0.377 0.413 -145.376 1.000 1.000 96.075 C19H15NO5 [M + H]+ C19H16NO5+ WTJKZXQHSLOUAC InChI=1S/C19H15NO5/c1-23-11-5-4-10-14(18(11)22)15-13-9(6-7-20-16(13)17(10)21)8-12(24-2)19(15)25-3/h4-8,22H,1-3H3 3-hydroxy-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one COC1=C(C2=C(C=C1)C(=O)C3=NC=CC4=CC(=C(C2=C43)OC)OC)O 3.100 135795277 COCONUT:(CNP0260461);SUPERNATURAL:(SN0419518);PUBCHEM:(135795277);LOTUS:(Q104394352) 271581186 338.103 628 10.459 731130439829290535 731117855751169118 7460 +1 1 0.325 0.325 -90.217 1.000 1.000 145.152 C18H37NO3 [M + H]+ C18H38NO3+ CQKNELOTFUSOTP InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3 2-aminooctadec-8-ene-1,3,4-triol CCCCCCCCCC=CCCCC(C(C(CO)N)O)O 3.700 86290044;101214579;14757418;14757419;102209901;102397042;162844097;162844098;162844099;146037295;91819912;25203815;164188806;11174511;57184518;71356533 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038057);BloodExposome:(14757418);LIPIDMAPS:(LMSP01030002 LMSP01080009);SUPERNATURAL:(SN0052832);MESH:(14757418);FooDB:(FDB017268);PUBCHEM:(86290044 101214579 14757418 14757419 102209901 102397042 162844097 162844098 162844099 146037295 91819912 25203815 164188806 11174511 57184518 71356533);COCONUT:(CNP0104894);METACYC:(Lysophosphatidylglycerols Protein-phospho-fructosamines F-actin-L-methionine-47 L-mannose 1-Benzopyrans Chelate-Complexes D-galactose-1-phosphate CPD-17589 3-Oxoacyl-CoAs 16S-rRNA-2-O-methylcytidine1409 Adenine57-Adenine58-tRNAs IS30-Insertion-Sequences Electron-Acceptors Diacyl-sn-Glycerols L-PHOSPHATIDATE DS-Oligoribonucleotides CPD-8190 C-terminal-32-aminoacid-Peptides CPD-10693 CPD-22221 Aliphatic-S-hydroxynitriles 3-Oxosteroids Phytosphingosines CPD-19472 Soyasapogenol-B-glycosides CPD-17588 2-5-Diketopiperazines 21S-rRNA-uridine-2819 Lysophosphatidylcholines-18-1 Glyco-CT-Superclass-S12 tRNAs-Hypoxanthines Modified-Menaquinols CPD-15975);CHEBI:(20386 157607 178695 83175 177557);DSSTox:(DTXSID40649078 DTXSID70780665);LOTUS:(Q27109294);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140449417326 316.285 628 10.460 731130501170987095 731117855793112162 7461 +1 1 0.350 0.350 -72.177 1.000 1.000 331.127 C15H20O4 [M - H4O2 + H]+ C15H17O2+ ZMNAHABFTFEFSR InChI=1S/C15H20O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h11-14,16-17H,1-7H2 C=C1CCC(C(=C)CC2C(CC1O)C(=C)C(=O)O2)O 2.070 TeroMol:(TKC208091) 8388608 229.123 628 10.460 731130407403125871 731117855835055206 7462 +1 1 0.671 0.671 -90.242 1.000 1.000 314.943 C17H20O4 [M + H]+ C17H21O4+ SXXVGOBLMIOENV InChI=1S/C17H20O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h8,13,15H,1,5-7H2,2-4H3 3,8a-dimethyl-5-methylidene-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH-naphtho[2,3-b]furan-8-yl acetate CC1=C2CC3C(=C)CCC(C3(C=C2OC1=O)C)OC(=O)C 2.200 163091934;163091935;163091936 COCONUT:(CNP0411240);TeroMol:(TKC036963);SUPERNATURAL:(SN0358297);PUBCHEM:(163091934 163091935 163091936);LOTUS:(Q105263398 Q105263399) 279969794 289.144 628 10.460 731130522847150351 731117855876998250 7463 +1 1 0.022 0.022 -422.308 0.962 0.959 39.761 C8H15N5O3 [M + H]+ C8H16N5O3+ HGFNKGJSHIFMER InChI=1S/C8H15N5O3/c1-12-4-13(11-8(10)16)3-5(12)2-6(9)7(14)15/h3,6H,2,4,9H2,1H3,(H,14,15)(H3,10,11,16) (2S)-2-amino-3-[1-(carbamoylamino)-3-methyl-2H-imidazol-4-yl]propanoic acid CN1CN(C=C1CC(C(=O)O)N)NC(=O)N -3.800 91512493 BloodExposome:(91512493);PUBCHEM:(91512493);PUBMED:(null) 4194370 230.126 628 10.461 731130491075297173 731117855914746990 7464 +1 1 0.043 0.052 -368.581 1.000 1.000 139.096 C28H31NO11 [M + H]+ C28H32NO11+ CADJZGPRUYOSGU InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3 L-Daunosaminyl-Epsilon-Rhodomycinone CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)O)N)O 2.300 163024914;97043215;97046178;97046179;97046180;10076426;44544490;24197405;429746;443828;72715838;24759856 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0302303);METACYC:(CPD-15730);CHEBI:(32096 77073);SUPERNATURAL:(SN0040175);KEGG:(C12426);PUBCHEM:(163024914 97043215 97046178 97046179 97046180 10076426 44544490 24197405 429746 443828 72715838 24759856);DSSTox:(DTXSID40638982);LOTUS:(Q27114781 Q104950977);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760868706 558.198 628 10.469 731130571152949902 731117855956690034 7465 +1 1 0.237 0.237 -198.369 0.991 0.507 24.458 C19H15NO5 [M + Na]+ C19H15NNaO5+ VITQCDLNBVTCJS InChI=1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3 Atheroline COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)O)OC 3.100 21222 COCONUT:(CNP0081661 CNP0404535);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(2906);SUPERNATURAL:(SN0003443 SN0391437);KEGG:(C09343);MESH:(21222);PUBCHEM:(21222);DSSTox:(DTXSID70965718);LOTUS:(Q103785410 Q27105876);PUBMED:(null);KNAPSACK:(VITQCDLNBVTCJS-UHFFFAOYSA-N) 137777643894 360.084 629 10.478 731130408757886080 731117855994438774 7466 +1 1 0.732 0.732 -192.762 1.000 1.000 50.652 C32H36N2O6 [M + H]+ C32H37N2O6+ ZQTGNEFTUYHAAU InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2 Nigramide P C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.300 163023494;11432734;72959348;132602695 COCONUT:(CNP0300526);SUPERNATURAL:(SN0477772);PUBCHEM:(163023494 11432734 72959348 132602695);LOTUS:(Q105381741 Q105381742) 271581186 545.265 629 10.478 731130575024292529 731117856040576122 7467 +1 1 0.821 0.821 -147.352 1.000 1.000 123.011 C17H19NO4 [M + H]+ C17H20NO4+ VOXQNTWMJFAWIA InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2 1-{3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]oxirane-2-carbonyl}piperidine C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4 2.200 163089459;163089457;163089458;163089460;163089461;94203017;94203018;94203019;94203020;85308959;10902686 COCONUT:(CNP0406641);NORMAN:(NS00097128);SUPERNATURAL:(SN0396166);PUBCHEM:(163089459 163089457 163089458 163089460 163089461 94203017 94203018 94203019 94203020 85308959 10902686);GNPS:(CCMSLIB00000852178);PUBMED:(null) 3412034 302.139 629 10.479 731130417767251185 731117856082519166 7468 +1 1 0.428 0.428 -91.808 1.000 1.000 116.745 C18H23NO3 [M + H]+ C18H24NO3+ MRUXVACSRPRMSN InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20) 7-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide CC(C)CNC(=O)C=CCCC=CC1=CC2=C(C=C1)OCO2 4.020 15596445;73198836 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0401321);HMDB:(HMDB0032654);CHEBI:(141546);SUPERNATURAL:(SN0233708);FooDB:(FDB010604);PUBCHEM:(15596445 73198836);DSSTox:(DTXSID901318594);LOTUS:(Q76506752);PUBCHEMANNOTATIONDRUG:(null) 138297737258 302.176 629 10.480 731130579642221270 731117856124462210 7469 +1 1 0.235 0.555 -130.232 1.000 1.000 125.307 C18H15NO4 [M + H]+ C18H16NO4+ OQKGOEOSXXHWFQ InChI=1S/C18H15NO4/c1-21-10-5-4-9-6-13-15-12(18(20)19-13)8-14(22-2)17(23-3)16(15)11(9)7-10/h4-8H,1-3H3,(H,19,20) Aristolactam Biii COC1=CC2=C3C4=C(C=C2C=C1)NC(=O)C4=CC(=C3OC)OC 3.200 14526428 COCONUT:(CNP0147459);SUPERNATURAL:(SN0272492);PUBCHEM:(14526428);LOTUS:(Q105196910);PUBMED:(null);KNAPSACK:(OQKGOEOSXXHWFQ-UHFFFAOYSA-N) 271581266 310.108 629 10.482 731130411056364705 731117856166405254 7470 +1 1 0.115 0.115 -93.739 0.860 0.737 8.599 C15H24O2 [M + Na]+ C15H24NaO2+ HAWVCXABNZBPED InChI=1S/C15H24O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h11-12H,3-10H2,1-2H3 2,2-Bis(4-oxocyclohexyl)propane CC(C)(C1CCC(=O)CC1)C2CCC(=O)CC2 2.300 81914 NORMAN:(NS00037598);PUBCHEM:(81914);DSSTox:(DTXSID60225151) 137439215618 259.167 629 10.482 731130414621523152 731117856208348298 7471 +1 1 0.206 0.533 -194.335 1.000 0.924 101.048 C25H32O8 [M + H]+ C25H33O8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 461.218 629 10.485 731130416894835931 731117856246097038 7472 +1 1 0.004 0.004 -179.389 1.000 1.000 214.439 C12H15O3 [M]+ C12H16O3+ MYWPPWSBEZRAQI InChI=1S/C12H15O3/c1-6-9-7(2)8(3)11(14-4)12(15-5)10(9)13/h1,6,8H,2-5H3 CC1C(=C(C(=O)C(=C1OC)OC)C=[CH])C 2.000 59805269 PUBCHEM:(59805269) 2 208.110 629 10.488 731130417087773926 731117856376120474 7475 +1 1 0.263 0.370 -108.611 1.000 1.000 172.105 C12H16O4 [M + H]+ C12H17O4+ TXWGYXAWALNJBI InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3 Acoramol COC1=CC(=C(C=C1C=CCO)OC)OC 1.851 70682800;54339416;70478787 COCONUT:(CNP0172195);SUPERNATURAL:(SN0362998);PUBCHEM:(70682800 54339416 70478787);LOTUS:(Q105267055 Q105267054);PUBMED:(null) 271581250 225.113 629 10.488 731130422641032466 731117856334177430 7474 +1 1 -Infinity -Infinity -229.184 1.000 0.891 62.668 C17H13O4 [M + H]+ C17H14O4+ MBJAFDQMKUSRNX InChI=1S/C17H13O4/c1-2-11(18)14-9-5-3-7-12(19)15(9)17(21)16-10(14)6-4-8-13(16)20/h3-8,19-20H,2H2,1H3 [(10-Propionyl-1,8-dihydroxy-9-oxo-9,10-dihydroanthracen)-10-yl]radical CCC(=O)C1=C2C=CC=C(C2=C(C3=C1C=CC=C3O)[O])O 4.100 102059150 PUBCHEM:(102059150) 2 282.089 629 10.489 731130423442144541 731117856464200866 7477 +1 1 0.042 0.042 -222.933 0.993 0.900 13.569 C21H22O6 [M + Na]+ C21H22NaO6+ HZRWLEPSEHEGBC InChI=1S/C21H22O6/c1-3-15(22-8-17-10-24-17)4-2-14(1)20-6-5-16(23-9-18-11-25-18)7-21(20)27-13-19-12-26-19/h1-7,17-19H,8-13H2 2,4,4'-Tris(2,3-epoxypropoxy)biphenyl C1C(O1)COC2=CC=C(C=C2)C3=C(C=C(C=C3)OCC4CO4)OCC5CO5 2.500 3016503 NORMAN:(NS00057965);PUBCHEM:(3016503);DSSTox:(DTXSID10964407) 137439215618 393.132 629 10.490 731130427237989725 731117856501949606 7478 +1 1 0.830 0.934 -47.423 1.000 1.000 269.187 C12H16O3 [M + H]+ C12H17O3+ RKFAZBXYICVSKP InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 A-Asarone CC=CC1=CC(=C(C=C1OC)OC)OC 2.792 5281758;636822;17903 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0031469 HMDB0246912);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(636822 5281758 17903);SUPERNATURAL:(SN0327662);HSDB:(2883-98-9);MESH:(17903 636822 5281758);FooDB:(FDB008006);PUBCHEM:(5281758 636822 17903);COCONUT:(CNP0204500);NORMAN:(NS00018012 NS00076210);CHEBI:(10353 68146 78308 78309);KEGG:(C10430 C17846);DSSTox:(DTXSID00871878 DTXSID20197784 DTXSID601020057);LOTUS:(Q105238396 Q27089385 Q419658);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(RKFAZBXYICVSKP-UHFFFAOYSA-N) 138503521150 209.117 629 10.490 731130429167369583 731117856543892650 7479 +1 1 0.519 0.519 -133.930 1.000 1.000 138.349 C20H18O4 [M + H]+ C20H19O4+ NVTXHVICBMWICL InChI=1S/C20H18O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10H,11H2,1-3H3 5-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC4=C(C=C3)OCO4 5.100 5315032;71436237 COCONUT:(CNP0171388);SUPERNATURAL:(SN0256594);PUBCHEM:(5315032 71436237);LOTUS:(Q105186413 Q105186414) 271581186 323.128 629 10.490 731130438831046171 731117856585835694 7480 +1 1 0.155 0.390 -110.248 1.000 1.000 165.380 C14H19NO [M + H]+ C14H20NO+ GSESDIFGJCCBHN InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3 (2S)-1-phenyl-2-pyrrolidin-1-ylbutan-1-one CCC(C(=O)C1=CC=CC=C1)N2CCCC2 3.100 23199082;93295052;93295053 NORMAN:(NS00017906);BloodExposome:(23199082);PUBCHEM:(23199082 93295052 93295053);DSSTox:(DTXSID201016919 DTXSID40631251);PUBCHEMANNOTATIONDRUG:(null) 137476964354 218.154 629 10.491 731130435152641511 731117856669721782 7482 +1 1 0.110 0.127 -164.573 1.000 0.333 191.540 C21H18O4 [M + H]+ C21H19O4+ QCLBGWSAIHOGCA InChI=1S/C21H18O4/c1-21(2)12-11-14-16(25-21)10-9-15-17(22)20(23-3)18(24-19(14)15)13-7-5-4-6-8-13/h4-12H,1-3H3 Pongaflavone CC1(C=CC2=C(O1)C=CC3=C2OC(=C(C3=O)OC)C4=CC=CC=C4)C 4.300 14033983 COCONUT:(CNP0292914);LIPIDMAPS:(LMPK12111544);SUPERNATURAL:(SN0301610);MESH:(14033983);PUBCHEM:(14033983);DSSTox:(DTXSID701029319);LOTUS:(Q6368483);PUBMED:(null);KNAPSACK:(QCLBGWSAIHOGCA-UHFFFAOYSA-N) 139858018390 335.128 630 10.492 731130426495597883 731117856711664826 7483 +1 1 0.974 0.981 -21.135 1.000 1.000 237.918 C21H22O6 [M - H2O + H]+ C21H21O5+ AWOGQCSIVCQXBT InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3 Kobusin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC 2.800 101066121;124932703;124932704;144314604;53393585;5317318;5320622;137705003;162875204;156599162;92417132;12697524;11210905;11440121;92966415;92966437;10926754;129290;182278;138107453;24728720 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038236);BloodExposome:(10926754);SUPERNATURAL:(SN0017305);MESH:(129290 182278 5320622 10926754 24728720 92417132);FooDB:(FDB017481);PUBCHEM:(101066121 124932703 124932704 144314604 53393585 5317318 5320622 137705003 162875204 156599162 92417132 12697524 11210905 11440121 92966415 92966437 10926754 129290 182278 138107453 24728720);COCONUT:(CNP0140264);CHEBI:(80822 133905 175764);KEGG:(C16957 C17844);DSSTox:(DTXSID00189723 DTXSID50987817 DTXSID901317922);LOTUS:(Q104398830 Q104392565 Q104920171 Q104920166 Q27149865 Q104920162 Q103815905 Q104920159 Q83061925);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(AWOGQCSIVCQXBT-UHFFFAOYSA-N) 138301931902 353.139 630 10.492 731130432740916658 731117856753607870 7484 +1 1 0.950 0.950 -18.837 1.000 1.000 115.622 C24H32O7 [M + H]+ C24H33O7+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 433.223 630 10.493 731130441486040626 731117856837493958 7486 +1 1 -Infinity -Infinity -403.710 1.000 1.000 133.094 C27H15NO7 [M + Na]+ C27H15NNaO7+ STIKFUQFHLIDMF InChI=1S/C27H15NO7/c29-25-19-10-9-17(34-27(31)22-8-4-12-33-22)14-23(19)35-24(25)13-16-15-28(20-6-2-1-5-18(16)20)26(30)21-7-3-11-32-21/h1-15H C1=CC=C2C(=C1)C(=CN2C(=O)C3=CC=CO3)C=C4C(=O)C5=C(O4)C=C(C=C5)OC(=O)C6=CC=CO6 5.400 39878529;72186051 COCONUT:(CNP0467810);PUBCHEM:(39878529 72186051) 2097154 488.077 630 10.494 731130446796029549 731117856875242698 7487 +1 1 0.062 0.062 -153.101 1.000 1.000 92.443 C15H18O3 [M + H]+ C15H19O3+ RBVBEULSUHQTPE InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3 2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C=O 2.100 101725255;101725257;10444599;11357032;72815083 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0395213);HMDB:(HMDB0038547);TeroMol:(TKC037923);SUPERNATURAL:(SN0321146);MESH:(11357032);FooDB:(FDB017933);PUBCHEM:(101725255 101725257 10444599 11357032 72815083);LOTUS:(Q105233365);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 867172430 247.133 630 10.495 731130448301784707 731117856912991438 7488 +1 1 0.098 0.098 -250.743 1.000 1.000 89.101 C27H25NO5 [M + Na]+ C27H25NNaO5+ LWDNZZWPMLOVSJ InChI=1S/C27H25NO5/c1-16-11-17(2)13-20(12-16)28-25(29)15-32-24-10-9-22-26(30)23(14-33-27(22)18(24)3)19-5-7-21(31-4)8-6-19/h5-14H,15H2,1-4H3,(H,28,29) N-(3,5-dimethylphenyl)-2-{[3-(4-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide CC1=CC(=CC(=C1)NC(=O)COC2=C(C3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)OC)C)C 5.100 16450297 COCONUT:(CNP0025626);PUBCHEM:(16450297) 2097154 466.163 630 10.496 731130441788030525 731117856950740178 7489 +1 1 0.289 0.289 -66.903 1.000 1.000 258.442 C15H20 [M + H]+ C15H21+ WDYAGEZNMIVICR InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h8-9,12,14H,1,3,5-7H2,2,4H3 8,12-Epoxy-4(15),5,7,11-cadinatetraene CC1CC=C(C2=CC(=C)CCC12)C(=C)C 4.200 101418188 TeroMol:(TKC098600);PUBCHEM:(101418188) 8388610 201.164 630 10.496 731130442224238163 731117856992683222 7490 +1 1 0.053 0.053 -167.255 1.000 1.000 118.496 C15H27NO2S [M + H]+ C15H28NO2S+ NJPFJJLAJDFUQR InChI=1S/C15H27NO2S/c1-4-10-19(17,18)11-9-15(12-16)7-5-14(6-8-15)13(2)3/h13-14H,4-11H2,1-3H3 4-Propan-2-yl-1-(2-propylsulfonylethyl)cyclohexane-1-carbonitrile CCCS(=O)(=O)CCC1(CCC(CC1)C(C)C)C#N 3.600 106733982 PUBCHEM:(106733982) 2 286.184 630 10.496 731130452181515930 731117857030431962 7491 +1 1 0.040 0.040 -148.744 1.000 1.000 171.503 C14H14O3 [M + H]+ C14H15O3+ SPCJQQBYWVGMQG InChI=1S/C14H14O3/c1-9-3-11(15)7-13(5-9)17-14-6-10(2)4-12(16)8-14/h3-8,15-16H,1-2H3 Diorcinol CC1=CC(=CC(=C1)OC2=CC(=CC(=C2)O)C)O 3.500 23396613 COCONUT:(CNP0318930);CHEBI:(64413);SUPERNATURAL:(SN0351594);PUBCHEM:(23396613);DSSTox:(DTXSID101318702);LOTUS:(Q27133269);PUBMED:(null);KNAPSACK:(SPCJQQBYWVGMQG-UHFFFAOYSA-N) 137710534770 231.102 630 10.498 731130448154984056 731117857072375006 7492 +1 1 0.058 0.058 -314.710 1.000 1.000 148.692 C27H25NO5 [M + H]+ C27H26NO5+ WKYZBFRISPMWFE InChI=1S/C27H25NO5/c1-2-3-15-31-21-11-9-20(10-12-21)28-26(29)18-32-22-13-14-23-24(19-7-5-4-6-8-19)17-27(30)33-25(23)16-22/h4-14,16-17H,2-3,15,18H2,1H3,(H,28,29) N-(4-butoxyphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide CCCCOC1=CC=C(C=C1)NC(=O)COC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=CC=C4 5.200 1750721 COCONUT:(CNP0326477);SUPERNATURAL:(SN0413105);PUBCHEM:(1750721) 3145730 444.181 630 10.500 731130479113142074 731117857152066790 7494 +1 1 0.093 0.093 -48.323 1.000 1.000 241.981 C15H20O [M + H]+ C15H21O+ IIDSNCZOFRIBTD InChI=1S/C15H20O/c1-9(2)7-13-11(5)15(16)12(6)14(13)8-10(3)4/h7-8H,1-6H3 2,5-Dimethyl-3,4-bis(2-methylprop-1-enyl)cyclopenta-2,4-dien-1-one CC1=C(C(=C(C1=O)C)C=C(C)C)C=C(C)C 3.900 71067327 PUBCHEM:(71067327) 2 217.159 630 10.500 731130502961954924 731117857189815530 7495 +1 1 0.085 0.085 -549.880 1.000 0.999 47.286 C30H34N2O7 [M + H]+ C30H35N2O7+ VVOBNOKKAUOIJN InChI=1S/C30H34N2O7/c1-20(2)13-9-5-3-4-6-10-14-24(35)31-21-19-30(38,29-28(39-29)27(21)37)18-12-8-7-11-15-25(36)32-26-22(33)16-17-23(26)34/h3-8,10-12,14-15,18-20,28-29,33,38H,9,13,16-17H2,1-2H3,(H,31,35)(H,32,36) Manumycin E CC(C)CCC=CC=CC=CC(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O 3.100 6444301;10324833;98047714;98047715;10578258;197666 COCONUT:(CNP0304685);SUPERNATURAL:(SN0401270);MESH:(6444301 10324833 98047714);PUBCHEM:(6444301 10324833 98047714 98047715 10578258 197666);LOTUS:(Q105297756);PUBMED:(null);KNAPSACK:(VVOBNOKKAUOIJN-UHFFFAOYSA-N) 271581270 535.245 630 10.500 731130509379240092 731117857231758574 7496 +1 1 0.334 0.334 -139.739 1.000 0.500 143.671 C14H16O4 [M + H]+ C14H17O4+ KDLIYXYCQGGYNO InChI=1S/C14H16O4/c1-15-10-5-9-6-11(16-2)8-13(18-4)14(9)12(7-10)17-3/h5-8H,1-4H3 1,3,6,8-Tetramethoxynaphthalene COC1=CC(=C2C(=C1)C=C(C=C2OC)OC)OC 3.100 11694463 PUBCHEM:(11694463);DSSTox:(DTXSID90470738);LOTUS:(Q82298900) 137707388930 249.112 630 10.501 731130458833682131 731117857269507314 7497 +1 1 0.053 0.080 -363.355 1.000 0.994 135.950 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.260 630 10.504 731130537074229670 731117857307256054 7498 +1 1 0.171 0.171 -364.952 1.000 0.573 101.807 C29H37N5O6 [M + Na]+ C29H37N5NaO6+ KRKLZVASLHEONG InChI=1S/C29H37N5O6/c1-19-7-4-5-8-22(19)30-29(39)31-23-11-10-21(17-25(23)40-3)18-26(35)34-12-6-9-24(34)27(36)33-15-13-32(14-16-33)20(2)28(37)38/h4-5,7-8,10-11,17,20,24H,6,9,12-16,18H2,1-3H3,(H,37,38)(H2,30,31,39) 2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)propanoic acid CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)N3CCCC3C(=O)N4CCN(CC4)C(C)C(=O)O)OC -0.200 23647853 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23647853) 16777218 574.264 630 10.505 731130521232343269 731117857382753534 7500 +1 2 0.054 0.054 -244.840 0.052 0.862 48.132 C24H31N5O4 [M + Na]+ C24H31N5NaO4+ YOBRGVLRKNWEHC InChI=1S/C24H31N5O4/c1-23(2,3)32-21(30)27-18-11-7-16(8-12-18)20(15-26-29-25)17-9-13-19(14-10-17)28-22(31)33-24(4,5)6/h7-14,20H,15H2,1-6H3,(H,27,30)(H,28,31) tert-butyl N-[4-[2-azido-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]carbamate CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(CN=[N+]=[N-])C2=CC=C(C=C2)NC(=O)OC(C)(C)C 5.700 139949841 PUBCHEM:(139949841) 2 476.229 630 10.505 731130542631682492 731117857420502274 7501 +1 2 0.041 0.041 -429.765 0.219 0.164 184.712 C26H24ClN3O6 [M + K]+ C26H24ClKN3O6+ ZDSDQXOMGRXZMJ InChI=1S/C26H24ClN3O6/c1-3-34-21-12-10-20(11-13-21)29-24(31)25(32)30-28-16-17-5-14-22(23(15-17)35-4-2)36-26(33)18-6-8-19(27)9-7-18/h5-16H,3-4H2,1-2H3,(H,29,31)(H,30,32) 2-Ethoxy-4-(2-((4-ethoxyanilino)(oxo)AC)carbohydrazonoyl)phenyl 4-chlorobenzoate CCOC1=CC=C(C=C1)NC(=O)C(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)Cl)OCC 5.200 9664943;5796822;3336429 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(9664943 5796822 3336429) 67108866 548.098 630 10.507 731130801063724901 731117857495999750 7502 +1 1 0.098 0.098 -446.611 1.000 0.960 53.952 C31H34N2O7 [M + H]+ C31H35N2O7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 547.244 630 10.508 731130479931031365 731117857533748490 7504 +1 1 0.444 0.678 -83.235 1.000 1.000 105.394 C17H14O4 [M + H]+ C17H15O4+ FLTZDSVIFBIENN InChI=1S/C17H14O4/c1-19-13-6-3-11(4-7-13)15-9-12-5-8-14(20-2)10-16(12)21-17(15)18/h3-10H,1-2H3 7-methoxy-3-(4-methoxyphenyl)-2H-chromen-2-one COC1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)OC)OC2=O 3.500 688973 COCONUT:(CNP0181340);SUPERNATURAL:(SN0089135);PUBCHEM:(688973) 3145730 283.097 630 10.508 731130513263165629 731117857571497230 7505 +1 1 0.046 0.046 -389.999 1.000 1.000 127.328 C25H37NO7 [M + H]+ C25H38NO7+ AWAJVKDEQJMYIO InChI=1S/C25H37NO7/c1-22-7-6-16(29-3)24-14-8-13-15(28-2)9-23(17(14)18(13)30-4)25(33-12-32-23,20(31-5)19(22)24)21(24)26(10-22)11-27/h11,13-21H,6-10,12H2,1-5H3 CC12CCC(C34C1C(C5(C3N(C2)C=O)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)OC 0.468 TeroMol:(TKC121559) 8388608 464.265 631 10.508 731130484825784161 731117857609245970 7506 +1 1 0.324 0.324 -143.335 1.000 1.000 140.165 C13H14O3 [M + H]+ C13H15O3+ PXDFJYIPGZJZIZ InChI=1S/C13H14O3/c1-8(2)11-6-9-5-10(14-3)7-12(15-4)13(9)16-11/h5-7H,1H2,2-4H3 5,7-dimethoxy-2-(prop-1-en-2-yl)-1-benzofuran CC(=C)C1=CC2=CC(=CC(=C2O1)OC)OC 3.700 101417076 COCONUT:(CNP0224345);SUPERNATURAL:(SN0297485);PUBCHEM:(101417076);LOTUS:(Q105216112) 271581186 219.102 631 10.509 731130441871916616 731117857684743446 7507 +1 1 0.058 0.058 -200.006 0.921 0.964 56.614 C14H17NO [M + Na]+ C14H17NNaO+ PMCFJNWHBHDYJP InChI=1S/C14H17NO/c1-14(2,10-11-15)9-8-13(16)12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3 3,3-Dimethyl-6-oxo-6-phenylhexanenitrile CC(C)(CCC(=O)C1=CC=CC=C1)CC#N 2.800 570624 CHEBI:(167325);PUBCHEM:(570624) 34 238.121 631 10.510 731130514190106824 731117857722492186 7509 +1 2 0.084 0.084 -159.676 0.093 0.559 90.540 C25H28O3 [M + K]+ C25H28KO3+ CKLJVLBZDPYARO InChI=1S/C25H28O3/c1-23(24(2)26)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25(27)28/h3-17,19-22H,18H2,1-2H3,(H,27,28) piptoporic acid CC(=CC=CC=CC=CC=CC=CC=CC=CC=CCC=CC(=O)O)C(=O)C 6.200 163123585 COCONUT:(CNP0441166);SUPERNATURAL:(SN0048169);PUBCHEM:(163123585) 3145730 415.166 631 10.510 731130456862359240 731117857764435230 7510 +1 1 0.838 0.838 -16.415 1.000 0.500 182.648 C23H26O8 [M + H3N + H]+ C23H30NO8+ DHWUVPPRBIJJKS InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3 Sesartemin COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC 2.700 118618905;118618906;118618907;118701154;42065270;42065272;92148519;92340476;92340477;92340479;12697528;12697529;73118;342737;342738;342739;3732009;138113988 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0203752);HMDB:(HMDB0038931);CHEBI:(9128);SUPERNATURAL:(SN0066185);KEGG:(C10884);FooDB:(FDB018401 FDB018402 FDB018403);PUBCHEM:(118618905 118618906 118618907 118701154 42065270 42065272 92148519 92340476 92340477 92340479 12697528 12697529 73118 342737 342738 342739 3732009 138113988);DSSTox:(DTXSID50321717 DTXSID90321716);LOTUS:(Q104980955 Q104980951 Q27108283 Q104980953 Q104980957);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(DHWUVPPRBIJJKS-UHFFFAOYSA-N) 138297737594 448.197 631 10.510 731130491469561761 731117857844127014 7512 +1 1 0.101 0.101 -152.736 1.000 1.000 161.351 C15H18O5 [M + H]+ C15H19O5+ PLUIEWJYNOITTG InChI=1S/C15H18O5/c1-17-13-7-10(8-14(18-2)15(13)19-3)12(16)9-11-5-4-6-20-11/h4-8,12,16H,9H2,1-3H3 1-(3,4,5-Trimethoxyphenyl)-2-(2-furyl)ethanol COC1=CC(=CC(=C1OC)OC)C(CC2=CC=CO2)O 2.000 83171895 PUBCHEM:(83171895) 2 279.123 631 10.510 731130495173132246 731117857802183970 7511 +1 1 0.123 0.145 -147.675 1.000 0.333 94.426 C13H12O4 [M - H2O + H]+ C13H11O3+ NQWBYFBMBXERBD InChI=1S/C13H12O4/c1-16-10-6-7-11(17-2)12-8(10)4-3-5-9(12)13(14)15/h3-7H,1-2H3,(H,14,15) 5,8-Dimethoxynaphthalene-1-carboxylic acid COC1=C2C=CC=C(C2=C(C=C1)OC)C(=O)O 2.600 13618532 MESH:(13618532);PUBCHEM:(13618532);DSSTox:(DTXSID80545161);PUBMED:(null) 137438953542 215.071 631 10.511 731130454266085046 731117857881875754 7513 +1 1 0.411 0.411 -129.242 1.000 1.000 189.150 C22H37NO3 [M + H]+ C22H38NO3+ BXHPMUQFGGSDAK InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-12-15-20-21(26-20)16-13-10-11-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25) N-[(5Z,11Z,14Z)-8,9-Epoxyicosatrienoyl]Ethanolamine CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)NCCO 4.500 53394609;16061182;35027601 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0287076);NORMAN:(NS00016759);HMDB:(HMDB0013659);METACYC:(CPD66-109);CHEBI:(136989 183448);LIPIDMAPS:(LMFA08040033);SUPERNATURAL:(SN0038015);FooDB:(FDB029629);PUBCHEM:(53394609 16061182 35027601);PUBCHEMANNOTATIONDRUG:(null) 2738096170 364.285 631 10.511 731130468539301630 731117857923818798 7514 +1 4 0.379 0.379 -209.972 0.062 0.032 32.921 C24H21ClN6O3S [M + Na]+ C24H21ClN6NaO3S+ NRROSIJJBWIICB InChI=1S/C24H21ClN6O3S/c1-15(32)27-18-5-8-21(34-2)20(13-18)28-22(33)14-35-24-30-29-23(16-9-11-26-12-10-16)31(24)19-6-3-17(25)4-7-19/h3-13H,14H2,1-2H3,(H,27,32)(H,28,33) N-(5-Acetamido-2-methoxyphenyl)-2-((4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetamide CC(=O)NC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4 3.200 1289692 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(1289692) 67108866 531.095 631 10.511 731130494602706881 731117857999316278 7516 +1 1 0.057 0.057 -373.108 1.000 0.994 54.031 C31H34N2O8 [M + H]+ C31H35N2O8+ VMPLYMUPAYZMTF InChI=1S/C31H34N2O8/c1-33-23(19-35)29(39)27(31(33)41)25(37)17-9-5-3-7-13-21-15-11-10-14-20(21)12-6-2-4-8-16-24(36)26-28(38)22(18-34)32-30(26)40/h2-9,11-13,15-17,20-23,34-37H,10,14,18-19H2,1H3,(H,32,40) 3-[1-hydroxy-7-(6-{7-hydroxy-7-[5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trien-1-yl}cyclohex-2-en-1-yl)hepta-2,4,6-trien-1-ylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione CN1C(C(=O)C(=C(C=CC=CC=CC2C=CCCC2C=CC=CC=CC(=C3C(=O)C(NC3=O)CO)O)O)C1=O)CO 4.700 163029753;163188743 COCONUT:(CNP0308048);SUPERNATURAL:(SN0394344);PUBCHEM:(163029753 163188743);LOTUS:(Q104667618) 271581186 563.240 631 10.511 731130511086321842 731117857961567538 7515 +1 1 0.533 0.533 -56.392 1.000 1.000 135.250 C12H10O3 [M + H]+ C12H11O3+ JGTLDSRAUATRLK InChI=1S/C12H10O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-8H,9H2 (2E,4E)-5-(1,3-Benzodioxol-5-yl)-2,4-pentadienal C1OC2=C(O1)C=C(C=C2)C=CC=CC=O 2.397 5375652;608711 PUBCHEM:(5375652 608711);DSSTox:(DTXSID70346008) 137438953474 203.071 631 10.511 731130524587786523 731117858041259322 7517 +1 2 0.034 0.034 -213.707 0.238 0.247 9.926 C24H22N4O4 [M + Na]+ C24H22N4NaO4+ MEQWLDHGSUMCDX InChI=1S/C24H22N4O4/c29-21-13-15-23(31)27(19-9-3-1-4-10-19)25(21)17-7-8-18-26-22(30)14-16-24(32)28(26)20-11-5-2-6-12-20/h1-6,9-16H,7-8,17-18H2 1-[4-(3,6-dioxo-2-phenyl-1,2,3,6-tetrahydropyridazin-1-yl)butyl]-2-phenyl-1,2,3,6-tetrahydropyridazine-3,6-dione C1=CC=C(C=C1)N2C(=O)C=CC(=O)N2CCCCN3C(=O)C=CC(=O)N3C4=CC=CC=C4 2.400 2755065 COCONUT:(CNP0043064);PUBCHEM:(2755065) 2097154 453.153 631 10.511 731130495064080332 731117858074813758 7518 +1 1 0.089 0.089 -148.170 1.000 0.500 113.860 C14H18O4 [M + H]+ C14H19O4+ QPENODDIMKOTQK InChI=1S/C14H18O4/c1-8(5-6-15)11-7-9(2)17-14-12(11)13(16-4)10(3)18-14/h5,7,14-15H,6H2,1-4H3 Chenopodolan D CC1=CC(=C2C(O1)OC(=C2OC)C)C(=CCO)C 1.400 163064891;139586093 COCONUT:(CNP0355825);SUPERNATURAL:(SN0311472);MESH:(139586093);PUBCHEM:(163064891 139586093);LOTUS:(Q77498734);PUBMED:(null) 271581254 251.128 631 10.511 731130476252626729 731117858154505542 7520 +1 1 0.673 0.904 -36.538 1.000 1.000 158.270 C23H30O7 [M - H2O + H]+ C23H29O6+ BJMZZPKIBSAQBA InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3 Rel-(7R8S7'S8'S)-4'-Hydroxy-3453'5'-Pentamethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 102520995;14352166;14352167;162936778;76335614;24796592 COCONUT:(CNP0206961);SUPERNATURAL:(SN0027293);PUBCHEM:(102520995 14352166 14352167 162936778 76335614 24796592);LOTUS:(Q104937190 Q103816797 Q104937189 Q104937191);PUBMED:(null) 271581250 401.197 631 10.511 731130481948491600 731117858234197326 7522 +1 1 0.263 0.263 -131.391 1.000 0.500 149.409 C15H20O4 [M + H]+ C15H21O4+ NTIKIEZRJYCNNI InChI=1S/C15H20O4/c1-6-8-19-12(7-2)11-9-13(16-3)15(18-5)14(10-11)17-4/h1,9-10,12H,7-8H2,2-5H3 1,2,3-Trimethoxy-5-(1-prop-2-ynoxypropyl)benzene CCC(C1=CC(=C(C(=C1)OC)OC)OC)OCC#C 2.500 121342038 PUBCHEM:(121342038) 2 265.144 631 10.511 731130501909184603 731117858192254282 7521 +1 1 0.214 0.214 -93.469 1.000 0.333 177.654 C14H16O3 [M + H]+ C14H17O3+ SXVWISLKTAUXGO InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3 Citreoviripyrone B CC=CC=CC=CC1=C(C(=CC(=O)O1)OC)C 2.700 163054157;102193198 COCONUT:(CNP0339341);MiMeDB:(MMDBc0006577);SUPERNATURAL:(SN0358252);PUBCHEM:(163054157 102193198);LOTUS:(Q77375093 Q105263363) 1345323010 233.118 631 10.511 731130548239467025 731117858116756802 7519 +1 1 0.724 0.927 -21.771 1.000 1.000 215.322 C23H30O7 [M + H]+ C23H31O7+ BJMZZPKIBSAQBA InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3 Rel-(7R8S7'S8'S)-4'-Hydroxy-3453'5'-Pentamethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 102520995;14352166;14352167;162936778;76335614;24796592 COCONUT:(CNP0206961);SUPERNATURAL:(SN0027293);PUBCHEM:(102520995 14352166 14352167 162936778 76335614 24796592);LOTUS:(Q104937190 Q103816797 Q104937189 Q104937191);PUBMED:(null) 271581250 419.207 631 10.511 731130495395430369 731117858393580890 7525 +1 1 0.099 0.381 -159.434 1.000 0.500 185.198 C13H12O4 [M + H]+ C13H13O4+ VOZJBFJHMHRLDN InChI=1S/C13H12O4/c1-15-13(14)5-3-2-4-10-6-7-11-12(8-10)17-9-16-11/h2-8H,9H2,1H3 Methyl Piperate COC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 2.551 9921021;10014150;71326308 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217968);BloodExposome:(9921021);SUPERNATURAL:(SN0396242);PUBCHEM:(9921021 10014150 71326308);LOTUS:(Q104389496 Q105290580);PUBMED:(null);KNAPSACK:(VOZJBFJHMHRLDN-UHFFFAOYSA-N) 292552786 233.081 631 10.511 731130530627584371 731117858313889110 7524 +1 1 0.311 0.311 -136.266 1.000 1.000 163.637 C14H14O5 [M + H]+ C14H15O5+ BJPJLXWZMLOJNS InChI=1S/C14H14O5/c1-8(15)4-10-5-9-6-11(17-2)7-12(18-3)13(9)19-14(10)16/h5-7H,4H2,1-3H3 68-Dimethoxy-3-(2'-Oxo-Propyl)-Coumarin CC(=O)CC1=CC2=CC(=CC(=C2OC1=O)OC)OC 1.500 15946443 COCONUT:(CNP0253287);SUPERNATURAL:(SN0027369);PUBCHEM:(15946443);DSSTox:(DTXSID10580146);LOTUS:(Q77566463) 137710534658 263.092 631 10.512 731130498197225489 731117858431329630 7527 +1 1 0.613 0.613 -58.303 1.000 0.333 175.343 C23H22O6 [M + H]+ C23H23O6+ OBIUGMGQVQMVSK InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[2,3-h]chromen-4-one CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)OC)OC)C 4.000 156793 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0331148);LIPIDMAPS:(LMPK12050076);SUPERNATURAL:(SN0260810);MESH:(156793);PUBCHEM:(156793);DSSTox:(DTXSID30226352);LOTUS:(Q4859690);GNPS:(CCMSLIB00000848572);PUBMED:(null) 139874799686 395.150 631 10.512 731130507395334281 731117858473272674 7528 +1 1 0.039 0.039 -201.601 1.000 1.000 182.291 C14H17NO [M + H]+ C14H18NO+ RSUHKGOVXMXCND InChI=1S/C14H17NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2 (1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-one C1CC2CC(=O)CC1N2CC3=CC=CC=C3 1.800 7537678;7537682;59203337;11183512;130436367;119846;11907656;57608102 NORMAN:(NS00040739 NS00078460);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(7537678 7537682 59203337 11183512 130436367 119846 11907656 57608102);DSSTox:(DTXSID00517906 DTXSID90951577) 137506324482 216.139 631 10.513 731130483051593563 731117858603296110 7531 +1 1 0.092 0.092 -429.929 1.000 1.000 121.876 C20H29NO4 [M + H]+ C20H30NO4+ CWWGEJKQPHMAOY InChI=1S/C20H29NO4/c1-5-24-17(22)20(15-16-9-7-6-8-10-16)11-13-21(14-12-20)18(23)25-19(2,3)4/h6-10H,5,11-15H2,1-4H3 1-Tert-butyl 4-ethyl 4-benzylpiperidine-1,4-dicarboxylate CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)CC2=CC=CC=C2 3.600 16218271 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16218271);DSSTox:(DTXSID70584847) 137506062338 348.217 631 10.513 731130519269408985 731117858561353066 7530 +1 1 0.859 0.880 -44.211 1.000 1.000 281.019 C17H22O4 [M + H]+ C17H23O4+ PQZAVXWUUFLUKB InChI=1S/C17H22O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h13-15H,1,5-8H2,2-4H3 3,8a-dimethyl-5-methylidene-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-8-yl acetate CC1=C2CC3C(=C)CCC(C3(CC2OC1=O)C)OC(=O)C 2.100 162907770;97045420;97045421;97045423;92466171;92466173;615378 COCONUT:(CNP0176354);TeroMol:(TKC036820 TKC134220 TKC134219 TKC134222 TKC134218 TKC134221);SUPERNATURAL:(SN0292881);PUBCHEM:(162907770 97045420 97045421 97045423 92466171 92466173 615378);LOTUS:(Q105213546);GNPS:(CCMSLIB00000854553);PUBMED:(null) 279973954 291.160 631 10.513 731130545605444076 731117858653627762 7532 +1 1 -Infinity -Infinity -502.471 1.000 1.000 133.100 C19H17O6 [M + H]+ C19H18O6+ LROGEVSZKWLSPA InChI=1S/C19H17O6/c1-23-17-7-6-13(9-19(17)25-3)16(22)10-15(21)12-4-5-14(11-20)18(8-12)24-2/h4-11H,1-3H3 COC1=C(C=C(C=C1)C(=O)[CH]C(=O)C2=CC(=C(C=C2)C=O)OC)OC 2.500 59107820 PUBCHEM:(59107820) 2 342.110 631 10.513 731130500873191489 731117858703959414 7533 +1 1 0.900 0.900 -19.319 1.000 1.000 201.048 C23H26O8 [M - H2O + H]+ C23H25O7+ DHWUVPPRBIJJKS InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3 Sesartemin COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC 2.700 118618905;118618906;118618907;118701154;42065270;42065272;92148519;92340476;92340477;92340479;12697528;12697529;73118;342737;342738;342739;3732009;138113988 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0203752);HMDB:(HMDB0038931);CHEBI:(9128);SUPERNATURAL:(SN0066185);KEGG:(C10884);FooDB:(FDB018401 FDB018402 FDB018403);PUBCHEM:(118618905 118618906 118618907 118701154 42065270 42065272 92148519 92340476 92340477 92340479 12697528 12697529 73118 342737 342738 342739 3732009 138113988);DSSTox:(DTXSID50321717 DTXSID90321716);LOTUS:(Q104980955 Q104980951 Q27108283 Q104980953 Q104980957);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(DHWUVPPRBIJJKS-UHFFFAOYSA-N) 138297737594 413.160 631 10.513 731130809255200700 731117858745902458 7534 +1 1 0.899 0.899 -16.124 1.000 1.000 171.801 C23H26O8 [M + H]+ C23H27O8+ DHWUVPPRBIJJKS InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3 Sesartemin COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC 2.700 118618905;118618906;118618907;118701154;42065270;42065272;92148519;92340476;92340477;92340479;12697528;12697529;73118;342737;342738;342739;3732009;138113988 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0203752);HMDB:(HMDB0038931);CHEBI:(9128);SUPERNATURAL:(SN0066185);KEGG:(C10884);FooDB:(FDB018401 FDB018402 FDB018403);PUBCHEM:(118618905 118618906 118618907 118701154 42065270 42065272 92148519 92340476 92340477 92340479 12697528 12697529 73118 342737 342738 342739 3732009 138113988);DSSTox:(DTXSID50321717 DTXSID90321716);LOTUS:(Q104980955 Q104980951 Q27108283 Q104980953 Q104980957);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(DHWUVPPRBIJJKS-UHFFFAOYSA-N) 138297737594 431.171 631 10.513 731130828049877068 731117858787845502 7535 +1 1 0.313 0.313 -245.808 0.995 0.986 58.090 C24H33NO6 [M + H]+ C24H34NO6+ GBEAILVTYDGXRL InChI=1S/C24H33NO6/c1-6-30-19-10-8-17(14-20(19)31-7-2)12-13-25-23(26)11-9-18-15-21(27-3)24(29-5)22(16-18)28-4/h8,10,14-16H,6-7,9,11-13H2,1-5H3,(H,25,26) N-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide CCOC1=C(C=C(C=C1)CCNC(=O)CCC2=CC(=C(C(=C2)OC)OC)OC)OCC 4.000 16548989 PUBCHEM:(16548989) 2 432.239 631 10.516 731130529247658333 731117858905286026 7538 +1 1 0.202 0.202 -265.181 1.000 0.978 96.616 C33H38N2O7 [M + H]+ C33H39N2O7+ QHDZEMRVUUTUAM InChI=1S/C33H38N2O7/c1-4-5-16-34(18-22-6-11-25(39-2)12-7-22)30(36)20-35-19-27(24-10-15-28-29(17-24)42-21-41-28)31(33(37)38)32(35)23-8-13-26(40-3)14-9-23/h6-15,17,27,31-32H,4-5,16,18-21H2,1-3H3,(H,37,38) (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid CCCCN(CC1=CC=C(C=C1)OC)C(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5 2.600 22322856;54227912 PUBCHEM:(22322856 54227912) 2 575.276 631 10.520 731130540840714673 731117858943034766 7539 +1 1 0.603 0.603 -27.567 1.000 1.000 59.267 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 631 10.521 731130505491120253 731117858984977810 7540 +1 1 0.332 0.332 -224.306 1.000 1.000 228.877 C22H22O6 [M + H]+ C22H23O6+ VRMHCMWQHAXTOR InChI=1S/C22H22O6/c1-21-9-23-20(14-4-6-16-18(8-14)28-12-26-16)22(21,2)10-24-19(21)13-3-5-15-17(7-13)27-11-25-15/h3-8,19-20H,9-12H2,1-2H3 5-[4-(2H-1,3-benzodioxol-5-yl)-3a,6a-dimethyl-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole CC12COC(C1(COC2C3=CC4=C(C=C3)OCO4)C)C5=CC6=C(C=C5)OCO6 3.500 58725679;162854057;72402690;153103256 COCONUT:(CNP0116758);SUPERNATURAL:(SN0398151);PUBCHEM:(58725679 162854057 72402690 153103256);LOTUS:(Q105291852) 271581186 383.149 631 10.521 731130575229813436 731117859022726550 7541 +1 1 0.189 0.189 -172.342 1.000 0.696 42.084 C28H28N2O4 [M + H]+ C28H29N2O4+ SYSDDWNJRWEDOU InChI=1S/C28H28N2O4/c1-3-33-25-15-5-21(6-16-25)9-19-27(31)29-23-11-13-24(14-12-23)30-28(32)20-10-22-7-17-26(18-8-22)34-4-2/h5-20H,3-4H2,1-2H3,(H,29,31)(H,30,32) (E)-3-(4-ethoxyphenyl)-N-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide CCOC1=CC=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)OCC 5.100 17228048 PUBCHEM:(17228048) 2 457.213 631 10.523 731130526697521468 731117859060475290 7542 +1 1 0.108 0.108 -115.468 1.000 0.974 44.091 C22H26O6 [M + Na]+ C22H26NaO6+ KMIKEENHZISTPD InChI=1S/C22H26O6/c1-6-7-15-9-18(24-4)22(19(10-15)25-5)28-14(2)8-16-11-17(23-3)21-20(12-16)26-13-27-21/h6,9-12,14H,1,7-8,13H2,2-5H3 6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2H-1,3-benzodioxole CC(CC1=CC2=C(C(=C1)OC)OCO2)OC3=C(C=C(C=C3OC)CC=C)OC 5.100 163097980;14464323;164612670 COCONUT:(CNP0419087);SUPERNATURAL:(SN0189477);PUBCHEM:(163097980 14464323 164612670);LOTUS:(Q105142977);PUBMED:(null) 271581250 409.163 631 10.523 731130497182203884 731117859098224030 7543 +1 1 0.342 0.342 -256.391 1.000 1.000 109.888 C25H35NO7 [M + H]+ C25H36NO7+ IHMJUNLQJSHJJY InChI=1S/C25H36NO7/c1-26(10-8-12-27)11-9-16-13-20(30-4)24(32-6)25(33-7)21(16)22(26)17-14-18(28-2)23(31-5)19(15-17)29-3/h13-15,22,27H,8-12H2,1-7H3/q+1 3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol C[N+]1(CCC2=CC(=C(C(=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCO 3.000 11016541 PUBCHEM:(11016541) 2 462.249 631 10.524 731130545215373792 731117859135972770 7544 +1 1 0.377 0.377 -128.398 1.000 1.000 123.251 C20H20O4 [M + H]+ C20H21O4+ JETDBUNSPWMQCY InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4,6-10,12,19H,1,5,11H2,2-3H3 5-[7-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC4=C(C=C3)OCO4 4.600 52316242;52316243;52316244;52316245;51136385 COCONUT:(CNP0188379);SUPERNATURAL:(SN0163502);PUBCHEM:(52316242 52316243 52316244 52316245 51136385);LOTUS:(Q105126387) 271581186 325.144 631 10.524 731130557588570722 731117859173721510 7545 +1 1 0.879 0.879 -114.334 1.000 1.000 56.378 C16H17NO4 [M + H]+ C16H18NO4+ GZWWKXIXYHBDDX InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC 2.100 14707485;72737951 COCONUT:(CNP0169010);SUPERNATURAL:(SN0119798);KEGG:(C10444);PUBCHEM:(14707485 72737951);LOTUS:(Q105024693 Q105024694);PUBMED:(null) 271581506 288.124 632 10.526 731130500457955356 731117859211470250 7546 +1 1 0.108 0.108 -96.510 1.000 1.000 160.737 C13H12O2 [M + H]+ C13H13O2+ NAIXCZPAQZBEBF InChI=1S/C13H12O2/c1-10(14-2)3-4-11-5-6-13-12(9-11)7-8-15-13/h3-9H,1H2,2H3 5-[(1Z)-3-Methoxy-1,3-butadienyl]benzofuran COC(=C)C=CC1=CC2=C(C=C1)OC=C2 3.500 11106361 PUBCHEM:(11106361) 2 201.091 632 10.526 731130505444982899 731117859253413294 7547 +1 1 0.028 0.028 -103.670 1.000 1.000 270.094 C15H24O2 [M + H]+ C15H25O2+ PPMNAEJKJPXLIR InChI=1S/C15H24O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6-9,11,14,16-17H,1,10H2,2-5H3 3,7,11-Trimethyl-1,4,6,10-Dodecatetraene-3,8-Diol CC(=CCC(C(=CC=CC(C)(C=C)O)C)O)C 3.500 163105548;163105549 COCONUT:(CNP0425640);SUPERNATURAL:(SN0291719);PUBCHEM:(163105548 163105549);LOTUS:(Q105212960);KNAPSACK:(PPMNAEJKJPXLIR-UHFFFAOYSA-N) 271581202 237.185 632 10.527 731130578807554768 731117859333105078 7549 +1 1 0.013 0.013 -85.413 1.000 1.000 301.805 C15H24O2 [M - H2O + H]+ C15H23O+ PPMNAEJKJPXLIR InChI=1S/C15H24O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6-9,11,14,16-17H,1,10H2,2-5H3 3,7,11-Trimethyl-1,4,6,10-Dodecatetraene-3,8-Diol CC(=CCC(C(=CC=CC(C)(C=C)O)C)O)C 3.500 163105548;163105549 COCONUT:(CNP0425640);SUPERNATURAL:(SN0291719);PUBCHEM:(163105548 163105549);LOTUS:(Q105212960);KNAPSACK:(PPMNAEJKJPXLIR-UHFFFAOYSA-N) 271581202 219.175 632 10.529 731130579826770656 731117859375048122 7550 +1 1 -Infinity -Infinity -208.205 1.000 1.000 164.620 C19H21O6 [M + H]+ C19H22O6+ OIPLJUUDZGRRNZ InChI=1S/C19H21O6/c1-20-10-7-11(21-2)17-14(24-5)9-15(25-6)18-13(23-4)8-12(22-3)16(10)19(17)18/h7-9H,1-6H3 1,3,4,6,7,9-Hexamethoxy-9bH-phenalene-9b-ylradical COC1=CC(=C2C(=C[C](C3=C(C=C(C1=C23)OC)OC)OC)OC)OC 3.000 102519329 PUBCHEM:(102519329) 2 346.141 632 10.530 731130522801012997 731117859412796862 7551 +1 1 0.330 0.330 -107.580 1.000 0.945 56.350 C16H19NO [M + H]+ C16H20NO+ JGKXLHHRMGZICC InChI=1S/C16H19NO/c1-2-3-4-5-6-7-8-10-13-16(18)17-14-11-9-12-15-17/h1,7-8,10,13H,5-6,9,11-12,14-15H2 Undeca-2E,4E-Diene-8,10-Diynoic Acid Piperidide C#CC#CCCC=CC=CC(=O)N1CCCCC1 2.900 101589680;71333288 COCONUT:(CNP0256314);LIPIDMAPS:(LMFA08020367);SUPERNATURAL:(SN0164776);PUBCHEM:(101589680 71333288);DSSTox:(DTXSID10761574);LOTUS:(Q105127489 Q82716474) 139858018306 242.154 632 10.532 731130580854375153 731117859454739906 7552 +1 1 0.228 0.228 -108.123 1.000 1.000 344.561 C11H12O4 [M + H]+ C11H13O4+ XXQUINKHHYKIHJ InChI=1S/C11H12O4/c1-4-7-8(12-2)5-9-11(10(7)13-3)15-6-14-9/h4-5H,1,6H2,2-3H3 5-ethenyl-4,6-dimethoxy-2H-1,3-benzodioxole COC1=C(C(=C2C(=C1)OCO2)OC)C=C 2.500 71401526 COCONUT:(CNP0393221);SUPERNATURAL:(SN0442851);PUBCHEM:(71401526);DSSTox:(DTXSID60822563);LOTUS:(Q82805159) 137710534658 209.081 632 10.534 731130525799940390 731117859530237382 7553 +1 1 0.420 0.420 -173.637 1.000 0.048 53.467 C24H30O7 [M + K]+ C24H30KO7+ SITDJJDXDVFCAP InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 38347535;38347541;38347547;38347552;9932416 COCONUT:(CNP0290230);SUPERNATURAL:(SN0346585);PUBCHEM:(38347535 38347541 38347547 38347552 9932416);LOTUS:(Q105254018);GNPS:(CCMSLIB00000845876);PUBMED:(null) 271585346 469.163 632 10.535 731130509521846441 731117859567986122 7555 +1 1 0.027 0.027 -168.189 1.000 1.000 222.179 C18H16O4 [M + H]+ C18H17O4+ OJMDEDLCJJPJFR InChI=1S/C18H16O4/c19-17(20)13-4-2-1-3-9-15-10-5-6-11-16(15)12-7-8-14-18(21)22/h1-14H,(H,19,20)(H,21,22) 7-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]hepta-2,4,6-trienoic acid C1=CC=C(C(=C1)C=CC=CC=CC(=O)O)C=CC=CC(=O)O 3.800 9839140;85049853;75528783;10357202 COCONUT:(CNP0241885);SUPERNATURAL:(SN0267127);PUBCHEM:(9839140 85049853 75528783 10357202);LOTUS:(Q105193150 Q104193423) 271581186 297.113 632 10.535 731130528236831058 731117859647677902 7556 +1 1 0.099 0.099 -326.853 1.000 1.000 155.616 C26H37NO7 [M + H]+ C26H38NO7+ MTEKJUQZXSIOQR InChI=1S/C26H37NO7/c1-6-11-27(18(2)14-19-9-10-21(28)22(29)15-19)12-7-8-13-34-26(30)20-16-23(31-3)25(33-5)24(17-20)32-4/h9-10,15-18,28-29H,6-8,11-14H2,1-5H3 1,2-Benzenediol, 4-(2-(N-propyl-N-(4-(3,4,5-trimethoxybenzoyloxy)butyl)amino)propyl)- CCCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(C)CC2=CC(=C(C=C2)O)O 5.000 57003 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(57003);DSSTox:(DTXSID40914692) 137506062338 476.265 632 10.538 731130609266590653 731117859693815250 7558 +1 1 0.716 0.721 -125.603 1.000 1.000 139.338 C24H30O7 [M + Na]+ C24H30NaO7+ SITDJJDXDVFCAP InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 38347535;38347541;38347547;38347552;9932416 COCONUT:(CNP0290230);SUPERNATURAL:(SN0346585);PUBCHEM:(38347535 38347541 38347547 38347552 9932416);LOTUS:(Q105254018);GNPS:(CCMSLIB00000845876);PUBMED:(null) 271585346 453.189 632 10.542 731130573044581018 731117859819644378 7561 +1 6 0.067 0.067 -197.168 0.013 0.014 1.839 C16H19F3O3 [M + Na]+ C16H19F3NaO3+ RPONRNQRWIFHJQ InChI=1S/C16H19F3O3/c1-13(2,3)14-8-20-16(21-9-14,22-10-14)12-6-4-11(5-7-12)15(17,18)19/h4-7H,8-10H2,1-3H3 2,6,7-Trioxabicyclo(2.2.2)octane, 4-(1,1-dimethylethyl)-1-(4-(trifluoromethyl)phenyl)- CC(C)(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)C(F)(F)F 3.600 175733 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(175733);DSSTox:(DTXSID90243181) 137506062338 339.119 633 10.542 731130529277018479 731117859857393118 7562 +1 1 0.090 0.090 -219.760 1.000 1.000 229.136 C22H24O4 [M + H]+ C22H25O4+ BGZPWFYXIHPTOV InChI=1S/C22H24O4/c1-22(2)16-12-18(23-3)20-19(24-4)13-17(14-8-6-5-7-9-14)26-21(20)15(16)10-11-25-22/h5-12,17,19H,13H2,1-4H3 4,5-dimethoxy-7,7-dimethyl-2-phenyl-2H,3H,4H,7H-pyrano[2,3-f]isochromene CC1(C2=CC(=C3C(CC(OC3=C2C=CO1)C4=CC=CC=C4)OC)OC)C 3.800 162939677;162939678 COCONUT:(CNP0209968);SUPERNATURAL:(SN0025265);PUBCHEM:(162939677 162939678) 3145730 353.175 633 10.543 731130521664356592 731117859899336162 7563 +1 1 0.517 0.517 -151.380 1.000 1.000 241.250 C24H30O7 [M + H]+ C24H31O7+ NAYZFNHRASGLRI InChI=1S/C24H30O7/c1-13-15(10-20(27-4)24(29-6)21(13)28-5)23-17-12-30-22(16(17)11-31-23)14-7-8-18(25-2)19(9-14)26-3/h7-10,16-17,22-23H,11-12H2,1-6H3 1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxy-2-methylphenyl)-hexahydrofuro[3,4-c]furan CC1=C(C(=C(C=C1C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC)OC)OC 3.300 163017050;163017051 COCONUT:(CNP0292881);SUPERNATURAL:(SN0240600);PUBCHEM:(163017050 163017051);LOTUS:(Q105176656) 271581186 431.207 633 10.543 731130637557171307 731117859945473510 7564 +1 1 0.149 0.210 -128.966 1.000 1.000 308.144 C13H16O4 [M + H]+ C13H17O4+ GEKMDVRGRBCFGW InChI=1S/C13H16O4/c1-13(2)6-5-8-9(15-3)7-10(16-4)11(14)12(8)17-13/h5-7,14H,1-4H3 5,7-dimethoxy-2,2-dimethyl-2H-chromen-8-ol CC1(C=CC2=C(O1)C(=C(C=C2OC)OC)O)C 2.400 85741718 COCONUT:(CNP0239842);SUPERNATURAL:(SN0103491);PUBCHEM:(85741718) 3145730 237.113 633 10.545 731130548151386631 731117859987416554 7565 +1 1 0.184 0.184 -186.029 1.000 0.333 227.007 C24H30O7 [M + H3N + H]+ C24H34NO7+ NAYZFNHRASGLRI InChI=1S/C24H30O7/c1-13-15(10-20(27-4)24(29-6)21(13)28-5)23-17-12-30-22(16(17)11-31-23)14-7-8-18(25-2)19(9-14)26-3/h7-10,16-17,22-23H,11-12H2,1-6H3 1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxy-2-methylphenyl)-hexahydrofuro[3,4-c]furan CC1=C(C(=C(C=C1C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC)OC)OC 3.300 163017050;163017051 COCONUT:(CNP0292881);SUPERNATURAL:(SN0240600);PUBCHEM:(163017050 163017051);LOTUS:(Q105176656) 271581186 448.233 633 10.545 731130599581942643 731117860029359598 7566 +1 1 0.129 0.129 -259.135 1.000 0.996 38.034 C29H32N2O5 [M + H]+ C29H33N2O5+ GPNMHUJUHQUTMT InChI=1S/C29H32N2O5/c1-3-21-6-11-24(12-7-21)34-17-5-16-31-26-18-23(10-15-27(26)36-20-29(31)33)30-28(32)19-35-25-13-8-22(4-2)9-14-25/h6-15,18H,3-5,16-17,19-20H2,1-2H3,(H,30,32) 2-(4-ethylphenoxy)-N-[4-[3-(4-ethylphenoxy)propyl]-3-oxo-1,4-benzoxazin-6-yl]acetamide CCC1=CC=C(C=C1)OCCCN2C(=O)COC3=C2C=C(C=C3)NC(=O)COC4=CC=C(C=C4)CC 5.500 24306321 PUBCHEM:(24306321) 2 489.239 633 10.545 731130527955812679 731117860071302642 7567 +1 1 0.096 0.096 -208.091 1.000 1.000 228.113 C21H26O4 [M + H]+ C21H27O4+ WZJKHMZGRJLXGD InChI=1S/C21H26O4/c1-11(2)15-10-18(24-7)13(5)8-19(15)25-21-14(6)17(22)9-16(12(3)4)20(21)23/h8-12H,1-7H3 CC1=CC(=C(C=C1OC)C(C)C)OC2=C(C(=O)C=C(C2=O)C(C)C)C 5.130 TeroMol:(TKC020710) 8388608 343.191 633 10.545 731130536528970139 731117860109051382 7568 +1 1 0.634 0.634 -117.899 1.000 1.000 186.235 C14H12O3 [M + H]+ C14H13O3+ SBTGELISUZXRHG InChI=1S/C14H12O3/c1-9-2-4-11(14(9)15)6-10-3-5-12-13(7-10)17-8-16-12/h3,5-7H,1-2,4,8H2 (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-methylidenecyclopentan-1-one C=C1CCC(=CC2=CC3=C(C=C2)OCO3)C1=O 2.800 67064605;67064606 PUBCHEM:(67064605 67064606) 2 229.086 633 10.546 731130607043609511 731117860150994426 7569 +1 1 0.115 0.439 -206.252 1.000 1.000 131.218 C20H23NO4 [M + H]+ C20H24NO4+ YCBKBUUDECGKKX InChI=1S/C20H23NO4/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3 (-)-Govanine COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)O 2.900 14021682;162887410;185942 COCONUT:(CNP0154034);SUPERNATURAL:(SN0446255);PUBCHEM:(14021682 162887410 185942);DSSTox:(DTXSID40974852);LOTUS:(Q105346161 Q82959312);PUBMED:(null);KNAPSACK:(YCBKBUUDECGKKX-UHFFFAOYSA-N) 137710534738 342.170 633 10.547 731130565310284408 731117860188743166 7570 +1 3 0.004 0.004 -455.325 0.014 0.012 12.244 C40H38O10 [M + Na]+ C40H38NaO10+ DEIAURZCOQHYNK InChI=1S/C40H38O10/c1-18(2)7-6-8-19(3)9-10-50-23-12-21-13-24-32(38(47)31(21)28(44)16-23)29(45)17-40(5,49)36(24)30-20(4)11-26(42)34-35(30)37(46)25-14-22(41)15-27(43)33(25)39(34)48/h7,9,11-16,36,41-44,47,49H,6,8,10,17H2,1-5H3 7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,2,3,4,9',10'-hexahydro-[1,1'-bianthracene]-4,9',10'-trione CC1=CC(=C2C(=C1C3C4=CC5=CC(=CC(=C5C(=C4C(=O)CC3(C)O)O)O)OCC=C(C)CCC=C(C)C)C(=O)C6=C(C2=O)C(=CC(=C6)O)O)O 7.900 163023908;163023909;163023910;44474559 COCONUT:(CNP0301073);SUPERNATURAL:(SN0063521);PUBCHEM:(163023908 163023909 163023910 44474559);LOTUS:(Q104977259) 271581186 701.237 633 10.548 731130581923922684 731117860234880514 7571 +1 1 0.071 0.071 -167.075 1.000 1.000 218.872 C21H22O4 [M + H]+ C21H23O4+ LXRVZJFJYYQBCU InChI=1S/C21H22O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-12H,1-5H3 2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC(=C(C=C3)OC)OC 5.300 10958690;71437667 COCONUT:(CNP0304348);SUPERNATURAL:(SN0218255);PUBCHEM:(10958690 71437667);LOTUS:(Q105159048 Q105159049) 271581186 339.159 633 10.549 731130614165537770 731117860314572298 7573 +1 1 0.060 0.075 -543.571 1.000 0.291 127.094 C32H43N5O5 [M + Na]+ C32H43N5NaO5+ PBUNVLRHZGSROC InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38) N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene-4-carboxamide CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O 3.100 124524806;124774847;124774848;124774849;162474760;23844145;23874515;146159808;100925708;522609;12899069;12899071;12899077;93473064;93473065;93473066;93473067;130359941;114948;159730;122130144;57074804;44124460;44272237 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0074766);NORMAN:(NS00008222);HMDB:(HMDB0251310);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(114948 522609 12899069);CHEBI:(59919);SUPERNATURAL:(SN0281128);MESH:(114948 522609 12899069);PUBCHEM:(124524806 124774847 124774848 124774849 162474760 23844145 23874515 146159808 100925708 522609 12899069 12899071 12899077 93473064 93473065 93473066 93473067 130359941 114948 159730 122130144 57074804 44124460 44272237);DSSTox:(DTXSID5048689);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996270 600.315 633 10.549 731130628392616976 731117860356515342 7574 +1 1 -Infinity -Infinity -352.349 1.000 1.000 138.370 C19H21O5 [M + H]+ C19H22O5+ GWUJUKQQCYCIFW InChI=1S/C19H21O5/c1-22-17-9-14(13-6-4-5-7-13)8-15(11-18(20)23-2)16(10-17)12-19(21)24-3/h4-7,9,11-12,14H,8,10H2,1-3H3 COC1=CC(CC(=CC(=O)OC)C(=CC(=O)OC)C1)[C]2[CH][CH][CH][CH]2 3.200 46915622 PUBCHEM:(46915622) 2 330.147 633 10.549 731130585833014053 731117860448790038 7576 +1 1 0.661 0.661 -132.024 1.000 0.500 294.530 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 633 10.549 731130547039896055 731117860499121690 7577 +1 1 0.045 0.045 -301.043 0.997 0.915 52.509 C15H24N2O3 [M + Na]+ C15H24N2NaO3+ BNPMPIALFQYBGT InChI=1S/C15H24N2O3/c18-15-10-20-14-9-16(12-3-5-19-6-4-12)8-13(14)17(15)7-11-1-2-11/h11-14H,1-10H2 (4aR,7aS)-4-(cyclopropylmethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one C1CC1CN2C3CN(CC3OCC2=O)C4CCOCC4 0.500 56775011 SUPERNATURAL:(SN0030467);PUBCHEM:(56775011) 1048578 303.168 633 10.550 731130591461770054 731117860541064734 7578 +1 2 0.754 0.754 -107.442 0.148 0.333 254.027 C24H30O7 [M - H2O + H]+ C24H29O6+ BYLXZEOZGKCADY InChI=1S/C24H30O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,25H,1,9,12H2,2-8H3 7(18)-Dehydroschisandrol A CC1(CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1=C)OC)OC)OC)OC)OC)OC)O 3.400 100958787 PUBCHEM:(100958787) 2 413.196 633 10.551 731130606468989847 731117860616562214 7580 +1 1 0.091 0.102 -216.509 1.000 0.500 165.244 C23H26O6 [M + H]+ C23H27O6+ YXODGSRGYORXHI InChI=1S/C23H26O6/c1-6-22(4,27)11-13(2)7-8-16-9-15-10-18-19(14(3)24)21(26)29-23(18,5)20(25)17(15)12-28-16/h7-12,20,25,27H,6H2,1-5H3 Rotiorinol B CCC(C)(C=C(C)C=CC1=CC2=CC3=C(C(=O)OC3(C(C2=CO1)O)C)C(=O)C)O 1.500 163029570;163029571;73004638;11553049 COCONUT:(CNP0307834);SUPERNATURAL:(SN0462976);PUBCHEM:(163029570 163029571 73004638 11553049);LOTUS:(Q105367967 Q77385047) 271581186 399.181 633 10.551 731130672973874470 731117860578813474 7579 +1 1 0.691 0.691 -96.384 1.000 0.541 73.378 C16H21NO [M + H]+ C16H22NO+ GKXSWAAXNZEQHQ InChI=1S/C16H21NO/c18-16(17-13-7-2-8-14-17)12-6-5-11-15-9-3-1-4-10-15/h1,3-4,6,9-10,12H,2,5,7-8,11,13-14H2 1-Piperidino-5-phenyl-2-pentene-1-one C1CCN(CC1)C(=O)C=CCCC2=CC=CC=C2 3.900 101153680 PUBCHEM:(101153680);PUBMED:(null) 66 244.170 633 10.551 731130577503126215 731117860654310954 7581 +1 1 0.051 0.051 -510.156 0.958 0.997 31.179 C33H46Cl2N2O4 [M + Na]+ C33H46Cl2N2NaO4+ PGTKBBBKIKZMMD InChI=1S/C33H46Cl2N2O4/c1-10-32(6,7)21-14-17-26(23(19-21)33(8,9)11-2)41-18-12-13-27(38)36-22-15-16-24(34)25(20-22)37-30(40)28(35)29(39)31(3,4)5/h14-17,19-20,28H,10-13,18H2,1-9H3,(H,36,38)(H,37,40) (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)NC2=CC(=C(C=C2)Cl)NC(=O)C(C(=O)C(C)(C)C)Cl)C(C)(C)CC 9.800 7072426;7072431;3016553 NORMAN:(NS00058245);PUBCHEM:(7072426 7072431 3016553);DSSTox:(DTXSID90965018) 137439215618 627.272 633 10.551 731130661733139705 731117860692059694 7582 +1 2 0.031 0.031 -322.650 0.203 0.221 18.830 C33H44O14 [M + K]+ C33H44KO14+ WIGCTYSWPXWMOF InChI=1S/C33H44O14/c1-7-14(2)24(36)45-17-11-16(34)30-12-44-20(25(37)40-5)21(30)28(3,23(35)19-22(30)31(17,13-43-19)26(38)41-6)33-18-10-15(29(33,4)47-33)32(39)8-9-42-27(32)46-18/h8-9,14-23,27,34-35,39H,7,10-13H2,1-6H3 azadirachtin; 11-deoxy, o1-detigloyl, o3-de-ac, o3-(2-methylbutanoyl) CCC(C)C(=O)OC1CC(C23COC(C2C(C(C4C3C1(CO4)C(=O)OC)O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)C(=O)OC)O -0.200 163114844;102405330 COCONUT:(CNP0435329);TeroMol:(TKC061483);SUPERNATURAL:(SN0410986);PUBCHEM:(163114844 102405330) 11534338 703.233 633 10.551 731130766171309752 731117860729808434 7583 +1 1 0.048 0.048 -489.445 1.000 0.988 46.589 C35H42N2O6 [M + H]+ C35H43N2O6+ CEJZVKZLVAQAHB InChI=1S/C35H42N2O6/c1-35(2,3)43-34(42)36-29(20-24-10-5-4-6-11-24)30(39)22-26(14-9-12-23-16-18-27(38)19-17-23)33(41)37-32-28-15-8-7-13-25(28)21-31(32)40/h4-13,15-19,26,29-32,38-40H,14,20-22H2,1-3H3,(H,36,42)(H,37,41) tert-butyl N-[(E,2S,3S,5S)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC=CC2=CC=C(C=C2)O)C(=O)NC3C(CC4=CC=CC=C34)O)O 5.200 5327541;6326387;6473803 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5327541 6326387 6473803);PUBMED:(null) 16777282 587.312 633 10.553 731130613381202910 731117860805305914 7585 +1 1 0.121 0.121 -392.717 1.000 1.000 76.010 C37H42N2O7 [M + H]+ C37H43N2O7+ LLIXCTOZLODPSK InChI=1S/C37H42N2O7/c1-43-29-15-27(16-30(21-29)44-2)19-33-35(40)36(41)34(20-28-17-31(45-3)22-32(18-28)46-4)39(24-26-13-9-6-10-14-26)37(42)38(33)23-25-11-7-5-8-12-25/h5-18,21-22,33-36,40-41H,19-20,23-24H2,1-4H3 (4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis[(3,5-dimethoxyphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one COC1=CC(=CC(=C1)CC2C(C(C(N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC(=CC(=C5)OC)OC)O)O)OC 5.200 485354 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(485354);PUBMED:(null) 16777282 627.307 633 10.553 731130536365392272 731117860847248958 7586 +1 1 0.510 0.546 -157.052 1.000 1.000 226.874 C19H20O5 [M + H]+ C19H21O5+ RNTAIKBFRNJDIV InChI=1S/C19H20O5/c1-20-14-8-11-6-7-12-9-16(22-3)18(23-4)19(24-5)17(12)13(11)10-15(14)21-2/h6-10H,1-5H3 2,3,4,6,7-pentamethoxyphenanthrene COC1=C(C=C2C(=C1)C=CC3=CC(=C(C(=C32)OC)OC)OC)OC 4.300 85789494 COCONUT:(CNP0336262);SUPERNATURAL:(SN0330389);PUBCHEM:(85789494);LOTUS:(Q105241815);PUBMED:(null);KNAPSACK:(RNTAIKBFRNJDIV-UHFFFAOYSA-N) 271581266 329.139 633 10.553 731130670453097755 731117860884997698 7587 +1 1 0.066 0.066 -178.881 1.000 0.500 109.430 C21H22O4 [M + C2H3N + H]+ C23H26NO4+ KAZSKMJFUPEHHW InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3 Licochalcone A CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O 4.900 5318998;45934446;141803103;3923 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029514);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5318998);LIPIDMAPS:(LMPK12120424);SUPERNATURAL:(SN0180691);MESH:(5318998 45934446);PUBCHEM:(5318998 45934446 141803103 3923);COCONUT:(CNP0181113);NORMAN:(NS00018057);CHEBI:(174541 125689);DSSTox:(DTXSID10904181);LOTUS:(Q27216301 Q1644097);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KAZSKMJFUPEHHW-UHFFFAOYSA-N) 139979915390 380.186 633 10.554 731130627742499841 731117860926940742 7588 +1 1 0.388 0.558 -107.374 1.000 1.000 264.648 C22H26O6 [M + H]+ C22H27O6+ WHNJCTMEGTVMBR InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(23-3)22(25-5)19(10-15)24-4)28-20(12)14-6-7-16-17(8-14)27-11-26-16/h6-10,12-13,20-21H,11H2,1-5H3 5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 154809472;77106968;102445801;162900930;138108114 COCONUT:(CNP0168971);SUPERNATURAL:(SN0410471);PUBCHEM:(154809472 77106968 102445801 162900930 138108114);LOTUS:(Q105305444) 271581186 387.181 633 10.556 731130556623880791 731117861052769874 7591 +1 1 -Infinity -Infinity -335.362 1.000 0.777 158.061 C19H20NO4 [M + H]+ C19H21NO4+ NNOFMYAWKLNQTN InChI=1S/C19H20NO4/c1-14(21)20-18(12-15-8-10-17(23-2)11-9-15)19(22)24-13-16-6-4-3-5-7-16/h3-10,18H,12-13H2,1-2H3,(H,20,21) CC(=NC(C[C]1C=CC(=C=C1)OC)C(=O)OCC2=CC=CC=C2)O 2.600 136842261 PUBCHEM:(136842261) 2 327.148 633 10.556 731130567420019331 731117861094712918 7592 +1 1 0.111 0.111 -209.091 1.000 0.919 37.949 C18H17NO3 [M + H]+ C18H18NO3+ CIIUSKHECPKUNO InChI=1S/C18H17NO3/c20-17(14-6-2-1-3-7-14)15-8-10-16(11-9-15)22-18(21)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2 4-Benzoylphenyl 1-pyrrolidinecarboxylate C1CCN(C1)C(=O)OC2=CC=C(C=C2)C(=O)C3=CC=CC=C3 3.500 978008 PUBCHEM:(978008);PUBMED:(null) 66 296.129 633 10.556 731130634877011040 731117861170210398 7594 +1 1 0.054 0.054 -305.339 0.969 0.815 113.507 C18H14ClN3O3 [M + H]+ C18H15ClN3O3+ JGUJTIWNPRQWRL InChI=1S/C18H14ClN3O3/c19-14-6-2-4-8-16(14)25-11-17(23)22-20-10-13-9-12-5-1-3-7-15(12)21-18(13)24/h1-10H,11H2,(H,21,24)(H,22,23) 2-(2-chlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]acetamide C1=CC=C2C(=C1)C=C(C(=O)N2)C=NNC(=O)COC3=CC=CC=C3Cl 3.100 136808269;4688447;135607727 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(136808269 4688447 135607727) 67108866 356.079 633 10.556 731130716187788748 731117861212153442 7595 +1 1 0.178 0.258 -175.466 0.994 0.797 9.826 C18H21NO3 [M + Na]+ C18H21NNaO3+ LNNYTUMZCUHLOO InChI=1S/C18H21NO3/c1-19(2)13-16(14-9-5-3-6-10-14)22-18(21)17(20)15-11-7-4-8-12-15/h3-12,16-17,20H,13H2,1-2H3 beta-Mandeloyloxy-beta-phenylethyl dimethylamine CN(C)CC(C1=CC=CC=C1)OC(=O)C(C2=CC=CC=C2)O 2.700 49875 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(49875);DSSTox:(DTXSID90986768) 137506062338 322.142 633 10.557 731130548998636074 731117861249902182 7596 +1 1 0.094 0.092 -436.211 0.999 0.998 47.149 C32H40N2O14 [M + Na]+ C32H40N2NaO14+ WEMIUMBONZXCNY InChI=1S/C32H40N2O14/c1-2-13-16-9-19-22-15(14-5-3-4-6-18(14)34(22)48-32-28(42)26(40)24(38)21(11-36)46-32)7-8-33(19)29(43)17(16)12-44-30(13)47-31-27(41)25(39)23(37)20(10-35)45-31/h2-6,12-13,16,19-21,23-28,30-32,35-42H,1,7-11H2 19-ethenyl-3,18-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4OC7C(C(C(C(O7)CO)O)O)O -1.400 163009143;163009144 COCONUT:(CNP0284030);SUPERNATURAL:(SN0408099);PUBCHEM:(163009143 163009144) 3145730 699.237 633 10.557 731130904142940892 731117861291845226 7597 +1 1 0.228 0.228 -352.618 0.999 0.922 25.225 C37H42N2O7 [M + Na]+ C37H42N2NaO7+ LLIXCTOZLODPSK InChI=1S/C37H42N2O7/c1-43-29-15-27(16-30(21-29)44-2)19-33-35(40)36(41)34(20-28-17-31(45-3)22-32(18-28)46-4)39(24-26-13-9-6-10-14-26)37(42)38(33)23-25-11-7-5-8-12-25/h5-18,21-22,33-36,40-41H,19-20,23-24H2,1-4H3 (4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis[(3,5-dimethoxyphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one COC1=CC(=CC(=C1)CC2C(C(C(N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC(=CC(=C5)OC)OC)O)O)OC 5.200 485354 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(485354);PUBMED:(null) 16777282 649.289 633 10.558 731130550428893749 731117861405091442 7600 +1 1 0.130 0.130 -118.293 1.000 1.000 85.267 C15H12O4 [M + H]+ C15H13O4+ IHOXLUDKLLDPHW InChI=1S/C15H12O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-7,16-18H,8H2 Haginin D C1C(=CC2=C(O1)C=C(C=C2)O)C3=C(C=C(C=C3)O)O 2.400 14077819 COCONUT:(CNP0163381);LIPIDMAPS:(LMPK12080062);SUPERNATURAL:(SN0145847);PUBCHEM:(14077819);LOTUS:(Q105113162);KNAPSACK:(IHOXLUDKLLDPHW-UHFFFAOYSA-N) 2419064850 257.081 633 10.558 731130770898290395 731117861363148398 7598 +1 1 0.028 0.028 -325.155 1.000 1.000 167.141 C19H21NO4 [M + H]+ C19H22NO4+ WXHXSAPVFKKPKD InChI=1S/C19H21NO4/c1-19(2,3)14-20-17(22-15-10-6-4-7-11-15)24-18(21)23-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3 [N-(2,2-dimethylpropyl)-C-phenoxycarbonimidoyl] phenyl carbonate CC(C)(C)CN=C(OC1=CC=CC=C1)OC(=O)OC2=CC=CC=C2 5.700 93482888 NORMAN:(NS00061056);PUBCHEM:(93482888) 262146 328.155 634 10.559 731130555319452224 731117861480588922 7602 +1 1 -Infinity -Infinity -462.012 1.000 1.000 79.296 C29H39N9O12 [M + K]+ C29H39KN9O12+ AYVSCPVYZYJHSO InChI=1S/C29H39N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,29,31-33,37H,5-12,30H2,(H,34,40)(H,35,39)(H,36,43)(H,38,44)(H,41,42)(H,45,46)(H,47,48)(H,49,50) (2S)-2-[[(4S)-4-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-2,3,5,6,7,8-hexahydro-1H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid C1C(NC2=C(N1)NC(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O -4.300 86346633 PUBCHEMANNOTATIONBIO;PUBCHEM:(86346633) 16777218 744.235 634 10.560 731131361988974625 731117861522531966 7603 +1 1 0.040 0.040 -911.029 1.000 0.966 24.081 C37H44N2O7 [M + H]+ C37H45N2O7+ QEJKHOBJHAZGKF InChI=1S/C37H44N2O7/c38-21-45-33-17-23(7-11-30(33)41)6-9-26(40)19-31(42)28-10-8-24-18-25(16-22-4-2-1-3-5-22)34(28)29-20-32(43)36(44)37(35(24)29)46-27-12-14-39-15-13-27/h1-5,7-8,10-11,17,20,24-25,27-28,31,34,39,41-44H,6,9,12-16,18-19,21,38H2 5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[13-benzyl-4,5-dihydroxy-3-(piperidin-4-yloxy)tricyclo[6.3.2.0²,⁷]trideca-2,4,6,10-tetraen-9-yl]-1-hydroxypentan-3-one C1CNCCC1OC2=C3C4CC(C(C3=CC(=C2O)O)C(C=C4)C(CC(=O)CCC5=CC(=C(C=C5)O)OCN)O)CC6=CC=CC=C6 4.300 162833584;162833585;162833586 COCONUT:(CNP0095587);SUPERNATURAL:(SN0303128);PUBCHEM:(162833584 162833585 162833586) 3145730 629.322 634 10.561 731130579990348517 731117861560280706 7604 +1 1 0.011 0.011 -427.549 1.000 0.998 143.055 C38H40O9 [M + H]+ C38H41O9+ LYUFGIYGYSHOAT InChI=1S/C38H40O9/c1-22(2)36-18-24(4)38-30(34(36)45-37(46-36,47-38)20-27-9-7-6-8-10-27)16-28(19-35(42)31(38)15-23(3)33(35)41)21-43-32(40)17-26-11-13-29(14-12-26)44-25(5)39/h6-16,24,30-31,34,42H,1,17-21H2,2-5H3 [(1R,2S,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-acetyloxyphenyl)acetate CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC=C(C=C6)OC(=O)C)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C 4.600 91666532;24834461 TeroMol:(TKC070362);PUBCHEM:(91666532 24834461);DSSTox:(DTXSID00866628) 137447342082 641.275 634 10.562 731130659350774991 731117861702887050 7606 +1 1 0.086 0.086 -347.395 1.000 1.000 60.719 C28H30N2O4 [M + H]+ C28H31N2O4+ ISUCEGSINPVOBA InChI=1S/C28H30N2O4/c31-25-21-13-11-19(29-27(33)17-7-3-1-4-8-17)15-23(21)26(32)24-16-20(12-14-22(24)25)30-28(34)18-9-5-2-6-10-18/h11-18H,1-10H2,(H,29,33)(H,30,34) 2,7-Bis(cyclohexanecarbonamido)anthraquinone C1CCC(CC1)C(=O)NC2=CC3=C(C=C2)C(=O)C4=C(C3=O)C=C(C=C4)NC(=O)C5CCCCC5 5.400 44243425 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44243425);PUBMED:(null) 16777282 459.229 634 10.563 731130560767853165 731117861740635790 7608 +1 1 0.672 0.730 -58.341 1.000 1.000 161.754 C18H21NO3 [M + H]+ C18H22NO3+ RUXALYXWBMBHLF InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,6-dien-1-one C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 3.777 129858384;85321823;131752413;10935441 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217724);HMDB:(HMDB0038647);SUPERNATURAL:(SN0335920);FooDB:(FDB018042);PUBCHEM:(129858384 85321823 131752413 10935441);DSSTox:(DTXSID901152754);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138029301834 300.160 634 10.565 731130589746299707 731117861799356050 7609 +1 1 0.063 0.063 -168.257 1.000 1.000 199.819 C21H22O5 [M + H]+ C21H23O5+ LSNRKPCFLXRJGN InChI=1S/C21H22O5/c1-23-18-9-5-7-15(20(18)25-3)11-13-17(22)14-12-16-8-6-10-19(24-2)21(16)26-4/h5-14H,1-4H3 1,4-Pentadien-3-one, 1,5-bis(2,3-dimethoxyphenyl)-, (1E,4E)- COC1=CC=CC(=C1OC)C=CC(=O)C=CC2=C(C(=CC=C2)OC)OC 4.000 1125825;1125827 PUBCHEMANNOTATIONBIO:(null);MESH:(1125825);PUBCHEM:(1125825 1125827);DSSTox:(DTXSID40360554);PUBMED:(null) 137455730758 355.154 634 10.565 731130583932994320 731117861883242138 7611 +1 2 0.085 0.092 -279.980 0.013 0.351 92.327 C19H23NO5 [M + K]+ C19H23KNO5+ IRBRUZSQUZVBHA InChI=1S/C19H23NO5/c1-22-15-6-4-5-7-17(15)25-13-19(21)20-11-10-14-8-9-16(23-2)18(12-14)24-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21) N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide COC1=C(C=C(C=C1)CCNC(=O)COC2=CC=CC=C2OC)OC 3.100 748754 SUPERNATURAL:(SN0153057);PUBCHEM:(748754) 1048578 384.121 634 10.565 731130596176167762 731117861920990878 7612 +1 1 0.680 0.680 -130.873 1.000 1.000 151.512 C13H21NO [M + H]+ C13H22NO+ HKEBZICUKLQKGY InChI=1S/C13H21NO/c1-11-7-3-4-8-12(11)13(15)14-9-5-2-6-10-14/h3-4,11-12H,2,5-10H2,1H3 1-((6-Methyl-3-cyclohexen-1-yl)carbonyl)piperidine CC1CC=CCC1C(=O)N2CCCCC2 2.500 3055356 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3055356);DSSTox:(DTXSID50993074) 137506062338 208.170 634 10.565 731130601616180114 731117861845493398 7610 +1 3 0.245 0.286 -158.483 0.124 0.128 6.571 C22H16N4O3 [M + Na]+ C22H16N4NaO3+ NTGZFLVYBRAVEA InChI=1S/C22H16N4O3/c27-22(17-10-7-13-19(14-17)26(28)29)23-21-15-20(16-8-3-1-4-9-16)24-25(21)18-11-5-2-6-12-18/h1-15H,(H,23,27) 3-nitro-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4 4.600 11625160 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11625160);PUBMED:(null) 16777282 407.111 634 10.566 731130583542924039 731117861958739618 7613 +1 2 0.030 0.028 -179.979 0.068 0.062 2.030 C22H16N4O3 [M + K]+ C22H16KN4O3+ NTGZFLVYBRAVEA InChI=1S/C22H16N4O3/c27-22(17-10-7-13-19(14-17)26(28)29)23-21-15-20(16-8-3-1-4-9-16)24-25(21)18-11-5-2-6-12-18/h1-15H,(H,23,27) 3-nitro-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4 4.600 11625160 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11625160);PUBMED:(null) 16777282 423.085 634 10.566 731130586776732465 731117861996488358 7614 +1 1 0.603 0.871 -57.812 1.000 1.000 130.660 C21H20O7 [M + H]+ C21H21O7+ GDOAQHHMFNQXLJ InChI=1S/C21H20O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15H,4-5,9-11H2,1H3 4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one COC1=CC(=CC2=C1OCO2)CC3C(COC3=O)CC4=CC5=C(C=C4)OCO5 3.600 14018792;102060991;11509246 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0109495);HMDB:(HMDB0038950);CHEBI:(175897);SUPERNATURAL:(SN0102837);FooDB:(FDB018430);PUBCHEM:(14018792 102060991 11509246);DSSTox:(DTXSID601112020);LOTUS:(Q105006843 Q105006842 Q105006841);PUBCHEMANNOTATIONDRUG;PUBMED 138297737322 385.129 634 10.567 731130607786001330 731117862160066218 7615 +1 1 0.134 0.134 -317.127 1.000 0.999 118.459 C34H41N3O6 [M + H]+ C34H42N3O6+ CDHJUQNKPHZSHE InChI=1S/C34H41N3O6/c1-5-22-8-7-9-23(6-2)32(22)35-30(38)20-37-19-27(25-12-15-28-29(18-25)43-21-42-28)31(34(39)40)33(37)24-10-13-26(14-11-24)41-17-16-36(3)4/h7-15,18,27,31,33H,5-6,16-17,19-21H2,1-4H3,(H,35,38)(H,39,40) (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]pyrrolidine-3-carboxylic acid CCC1=C(C(=CC=C1)CC)NC(=O)CN2CC(C(C2C3=CC=C(C=C3)OCCN(C)C)C(=O)O)C4=CC5=C(C=C4)OCO5 2.900 53715220 PUBCHEM:(53715220) 2 588.308 634 10.569 731130756566353552 731117862197814958 7616 +1 1 0.002 0.002 -265.236 1.000 1.000 56.649 C15H24FNO4 [M + Na]+ C15H24FNNaO4+ FHKRAWLLVVBWMX InChI=1S/C15H24FNO4/c1-18-5-6-19-7-8-20-9-10-21-12-14-4-2-3-13(11-17)15(14)16/h2-4H,5-12,17H2,1H3 [2-Fluoro-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]phenyl]methanamine COCCOCCOCCOCC1=CC=CC(=C1F)CN 0.100 107114192 PUBCHEM:(107114192) 2 324.158 634 10.570 731130597874860903 731117862243952306 7617 +1 1 0.022 0.022 -474.108 1.000 0.724 94.150 C28H35N5O5 [M + Na]+ C28H35N5NaO5+ HWRTYSUSQVJAGF InChI=1S/C28H35N5O5/c1-17(2)24-29-21-8-6-7-9-23(21)33(24)14-18-10-12-19(13-11-18)25(34)30-22-16-32(15-20(22)26(35)31-37)27(36)38-28(3,4)5/h6-13,17,20,22,37H,14-16H2,1-5H3,(H,30,34)(H,31,35) tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)amido]pyrrolidine-1-carboxylate CC(C)C1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)C(=O)NC4CN(CC4C(=O)NO)C(=O)OC(C)(C)C 3.500 10208262 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(10208262);PUBMED:(null) 16777282 544.253 634 10.571 731130613255373779 731117862281701046 7618 +1 1 0.140 0.140 -248.437 1.000 1.000 156.416 C32H34N2O6 [M + H]+ C32H35N2O6+ IEIIDTPGDULIBF InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2 Chabamide G C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 4.500 102480094;162945749;162945750 COCONUT:(CNP0216231);SUPERNATURAL:(SN0143350);PUBCHEM:(102480094 162945749 162945750);LOTUS:(Q105111785) 271581186 543.250 634 10.571 731130674404132149 731117862327838394 7619 +1 1 0.531 0.531 -156.841 1.000 1.000 121.154 C20H30N2O3 [M + H]+ C20H31N2O3+ KFQLDJVJXAXURM InChI=1S/C20H30N2O3/c1-5-21(6-2)11-12-22(14-16(3)4)20(23)10-8-17-7-9-18-19(13-17)25-15-24-18/h7-10,13,16H,5-6,11-12,14-15H2,1-4H3 (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide CCN(CC)CCN(CC(C)C)C(=O)C=CC1=CC2=C(C=C1)OCO2 3.658 52631032;75887384 PUBCHEM:(52631032 75887384) 2 347.233 634 10.571 731130831879276631 731117862369781438 7620 +1 1 -Infinity -Infinity -315.205 1.000 1.000 176.686 C13H22N3O5 [M + H]+ C13H23N3O5+ YDSWFQCVHNLPJH InChI=1S/C13H22N3O5/c14-10(2-1-6-17)11(19)8-9(13(15)21)3-4-12(20)16-5-7-18/h6,9-10,14,18H,1-5,7-8H2,(H2,15,21)(H,16,20) C(CC(C(=O)CC(CCC(=O)NCCO)C(=O)N)[NH])C=O -3.400 58152092 PUBCHEM:(58152092) 2 301.164 634 10.571 731130597048583004 731117862432696002 7621 +1 1 0.038 0.038 -389.797 1.000 1.000 126.783 C29H30O7 [M + H]+ C29H31O7+ PFTQIYYJGQWSMC InChI=1S/C29H30O7/c1-33-19-12-17(10-16-4-2-5-18(30)11-16)29-21(13-19)27(31)22(15-36-29)23-14-35-25-8-7-24-20(6-3-9-34-24)26(25)28(23)32/h2,4-5,7-8,11-13,22-23,27-28,30-32H,3,6,9-10,14-15H2,1H3 4-{4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl}-6,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-3-ol COC1=CC(=C2C(=C1)C(C(CO2)C3COC4=C(C3O)C5=C(C=C4)OCCC5)O)CC6=CC(=CC=C6)O 3.800 162835448;162835449;162835450 COCONUT:(CNP0097101);SUPERNATURAL:(SN0284230);PUBCHEM:(162835448 162835449 162835450) 3145730 491.207 634 10.573 731130653415834809 731117862474639046 7622 +1 1 0.526 0.685 -79.150 1.000 1.000 118.136 C18H23NO3 [M + H]+ C18H24NO3+ MRUXVACSRPRMSN InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20) 7-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide CC(C)CNC(=O)C=CCCC=CC1=CC2=C(C=C1)OCO2 4.020 15596445;73198836 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0401321);HMDB:(HMDB0032654);CHEBI:(141546);SUPERNATURAL:(SN0233708);FooDB:(FDB010604);PUBCHEM:(15596445 73198836);DSSTox:(DTXSID901318594);LOTUS:(Q76506752);PUBCHEMANNOTATIONDRUG:(null) 138297737258 302.176 634 10.573 731130611648955336 731117862529165002 7623 +1 1 0.048 0.048 -356.141 0.998 0.119 122.267 C32H45N5O5 [M + Na]+ C32H45N5NaO5+ OPHSRIAAGRJYHZ InChI=1S/C32H45N5O5/c1-20(2)16-25(33)29(39)37-28(21(3)4)32(42)36-27(18-24-14-10-7-11-15-24)31(41)35-26(30(40)34-22(5)19-38)17-23-12-8-6-9-13-23/h6-15,19-22,25-28H,16-18,33H2,1-5H3,(H,34,40)(H,35,41)(H,36,42)(H,37,39) H-Leu-Val-Phe-Phe-Ala-al CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C=O)N 3.323 16750110 PUBCHEMANNOTATIONBIO;PUBCHEM:(16750110) 16777218 602.331 634 10.574 731130869971945882 731117862575302350 7624 +1 1 0.115 0.115 -127.825 1.000 1.000 111.020 C13H16O2 [M + H]+ C13H17O2+ WPHGBTOENKUAQH InChI=1S/C13H16O2/c1-3-5-6-7-8-9-10-12-13(15-14)11-4-2/h4,10,12-14H,2-3,5,11H2,1H3 trideca-1,5-dien-7,9-diyne-4-peroxol CCCC#CC#CC=CC(CC=C)OO 3.400 162932057;162932058 COCONUT:(CNP0202074);SUPERNATURAL:(SN0416360);PUBCHEM:(162932057 162932058);LOTUS:(Q105309909) 271581186 205.123 634 10.574 731130634268836951 731117862617245394 7625 +1 1 0.216 0.216 -337.988 1.000 1.000 175.472 C25H29NO6 [M + H]+ C25H30NO6+ XJETUKXZMGLIOC InChI=1S/C25H29NO6/c1-15(2)32-20-11-8-18(14-16(20)3)23(28)21-22(17-6-9-19(27)10-7-17)26(12-5-13-31-4)25(30)24(21)29/h6-11,14-15,22,27-28H,5,12-13H2,1-4H3 (5S)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCOC)C3=CC=C(C=C3)O)O)OC(C)C 3.900 16429014;5768420;3148763;25768310;25768311 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429014 5768420 3148763 25768310 25768311) 67108866 440.208 635 10.576 731130631236355121 731117862654994134 7626 +1 1 0.035 0.035 -305.833 1.000 1.000 136.715 C36H44N2O6 [M + H]+ C36H45N2O6+ SZZHCZKAHPIEBX InChI=1S/C36H44N2O6/c1-7-23-14-10-12-16-26(23)37-34(40)32-28(39)21-36(6,42)33(35(41)38-27-17-13-11-15-24(27)8-2)31(32)25-18-19-29(44-22(4)5)30(20-25)43-9-3/h10-20,22,31-33,42H,7-9,21H2,1-6H3,(H,37,40)(H,38,41) 2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide CCC1=CC=CC=C1NC(=O)C2C(C(C(CC2=O)(C)O)C(=O)NC3=CC=CC=C3CC)C4=CC(=C(C=C4)OC(C)C)OCC 6.200 19233783 PUBCHEM:(19233783) 2 601.328 635 10.577 731130661913494790 731117862696937178 7627 +1 1 0.310 0.310 -107.273 1.000 1.000 146.429 C13H14O3 [M + H]+ C13H15O3+ NYGWYAZJIMAWMG InChI=1S/C13H14O3/c1-8-5-6-10-7-11(14-3)9(2)12(15-4)13(10)16-8/h5-7H,1H2,2-4H3 6,8-Dimethoxy-7-methyl-2-methylidenechromene CC1=C(C=C2C=CC(=C)OC2=C1OC)OC 3.200 59871521 PUBCHEM:(59871521) 2 219.102 635 10.577 731130638349894775 731117862734685918 7628 +1 1 0.120 0.120 -131.490 1.000 1.000 170.359 C14H16O3 [M + H]+ C14H17O3+ SXVWISLKTAUXGO InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3 Citreoviripyrone B CC=CC=CC=CC1=C(C(=CC(=O)O1)OC)C 2.700 163054157;102193198 COCONUT:(CNP0339341);MiMeDB:(MMDBc0006577);SUPERNATURAL:(SN0358252);PUBCHEM:(163054157 102193198);LOTUS:(Q77375093 Q105263363) 1345323010 233.118 635 10.577 731133169121642233 731117862776628962 7629 +1 2 0.030 0.030 -291.442 0.057 0.007 16.967 C18H23NO3 [M + K]+ C18H23KNO3+ AQKACENWDQZESU InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h3-4,6,8-11,14H,5,7,12-13H2,1-2H3,(H,19,20) (2E,4E)-N-Isobutyl-7-(3,4-Methylenedioxyphenyl)-Hepta-2,4-Dienamide CC(C)CNC(=O)C=CC=CCCC1=CC2=C(C=C1)OCO2 4.020 637860;643765;78200770 COCONUT:(CNP0117264);CHEBI:(70102);SUPERNATURAL:(SN0012563);PUBCHEM:(637860 643765 78200770);LOTUS:(Q104085635 Q104916891 Q27138441 Q104916892);PUBMED:(null) 271581282 340.131 635 10.579 731130640400909454 731117862814377702 7630 +1 1 0.125 0.125 -514.598 1.000 1.000 44.501 C31H36N2O9 [M + H]+ C31H37N2O9+ PKTCQEZUQPTLQY InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3 1-[2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl]pyrrolidine COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2 2.900 162907745;162907746 COCONUT:(CNP0176322);SUPERNATURAL:(SN0288046);PUBCHEM:(162907745 162907746) 3145730 581.250 635 10.579 731130642103796888 731117862898263790 7632 +1 1 0.353 0.353 -84.541 1.000 0.904 68.801 C14H10O3 [M + H]+ C14H11O3+ SPTAXVKZXVZADL InChI=1S/C14H10O3/c15-8-10-2-1-3-11(6-10)12-4-5-13-14(7-12)17-9-16-13/h1-8H,9H2 3-(Benzo[1,3]dioxol-5-yl)benzaldehyde C1OC2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C=O 2.800 50998580 PUBCHEM:(50998580);DSSTox:(DTXSID60679317) 137438953474 227.071 635 10.580 731130645148861603 731117862952789746 7633 +1 1 0.486 0.847 -91.063 1.000 0.333 288.467 C23H28O6 [M + H]+ C23H29O6+ RTZKSTLPRTWFEV InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 Gomisin N CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3 5.100 14515706;14515707;108130;158103;174277 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0257360);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(108130 158103 174277 14515707);SUPERNATURAL:(SN0335273);MESH:(108130 158103 174277);FooDB:(FDB029997);PUBCHEM:(14515706 14515707 108130 158103 174277);GNPS:(CCMSLIB00000847848 CCMSLIB00000847849);COCONUT:(CNP0234923);CHEBI:(5517 4410 132471);KEGG:(C10555 C10621);DSSTox:(DTXSID10231747 DTXSID60976772);LOTUS:(Q83112677 Q72507130 Q27106787 Q104397518);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RTZKSTLPRTWFEV-UHFFFAOYSA-N) 138369044862 401.196 635 10.586 731130661288543461 731117863095396090 7635 +1 1 0.029 0.029 -372.496 1.000 1.000 172.000 C27H39NO8 [M + H]+ C27H40NO8+ DKAJJLPTJBSTIK InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32) 17-Hydroxy-Isomigrastatin CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C)OC)O 1.700 101765558;162901717;162901718;10118106;73000108;11540678 COCONUT:(CNP0169871);SUPERNATURAL:(SN0067810);PUBCHEM:(101765558 162901717 162901718 10118106 73000108 11540678);LOTUS:(Q104982960 Q75067880) 271581186 506.275 635 10.586 731130702271088004 731117863145727742 7637 +1 1 0.274 0.274 -102.197 1.000 1.000 299.296 C11H14O4 [M + H]+ C11H15O4+ LZFOPEXOUVTGJS InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3 Syringenin COC1=CC(=CC(=C1O)OC)C=CCO 1.300 16109946;23246982;5280507;10130521;10703933;439703 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013070);MiMeDB:(MMDBc0053709);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(439703 5280507);SUPERNATURAL:(SN0219426 SN0219427);MESH:(5280507);FooDB:(FDB031178);PUBCHEM:(16109946 23246982 5280507 10130521 10703933 439703);COCONUT:(CNP0179465);METACYC:(A-HEP-1:5_0:D SINAPYL-ALCOHOL);PLANTCYC:(SINAPYL-ALCOHOL);CHEBI:(28813 64557);KEGG:(C02325);DSSTox:(DTXSID10895025 DTXSID501314695);LOTUS:(Q105159850 Q105159849 Q418975);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LZFOPEXOUVTGJS-UHFFFAOYSA-N) 139442915710 211.097 635 10.586 731130616673731573 731117863196059394 7638 +1 1 0.209 0.209 -144.763 1.000 1.000 267.262 C20H22O6 [M + H]+ C20H23O6+ FWUBMWARRPTEQP InChI=1S/C20H22O6/c1-21-13-9-17(23-3)15(18(10-13)24-4)7-8-16-19(25-5)11-14(22-2)12-20(16)26-6/h9-12H,1-6H3 Benzene, 1,1'-(1,2-ethynediyl)bis[2,4,6-trimethoxy- COC1=CC(=C(C(=C1)OC)C#CC2=C(C=C(C=C2OC)OC)OC)OC 3.800 4255842 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4255842);DSSTox:(DTXSID60401291) 137506062338 359.149 635 10.586 731130753005389445 731117863292528394 7640 +1 1 0.359 0.359 -110.362 1.000 1.000 268.278 C19H18O5 [M + H]+ C19H19O5+ YVLCMWBAUGZPSL InChI=1S/C19H18O5/c1-11-18(12-5-8-15(22-3)17(9-12)23-4)19(20)14-7-6-13(21-2)10-16(14)24-11/h5-10H,1-4H3 3-(3,4-dimethoxyphenyl)-7-methoxy-2-methyl-4H-chromen-4-one CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC)C3=CC(=C(C=C3)OC)OC 3.500 354367 COCONUT:(CNP0375932);SUPERNATURAL:(SN0461348);PUBCHEM:(354367) 3145730 327.123 635 10.586 731130809422972870 731117863246391046 7639 +1 1 0.006 0.007 -327.870 1.000 0.000 197.313 C22H24NO2 [M + Na]+ C22H24NNaO2+ FHQADVMGAVYPEY InChI=1S/C22H24NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16-17H,1-4H3 CC(C)[C]=CC(C)(C)C(=NOC(=O)C1=CC=CC=C1)C2=CC=CC=C2 6.300 101003643 PUBCHEM:(101003643) 2 357.170 635 10.586 731130630158418971 731117863338665742 7641 +1 1 0.389 0.389 -274.715 1.000 1.000 168.954 C27H37NO8 [M + H]+ C27H38NO8+ DOBIPCGLZHOLBY InChI=1S/C27H37NO8/c1-28(2)24(29)15-36-25-18(16-11-20(30-3)26(34-7)21(12-16)31-4)9-10-19(25)17-13-22(32-5)27(35-8)23(14-17)33-6/h11-14,18-19,25H,9-10,15H2,1-8H3 2-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopentyl]oxy-N,N-dimethylacetamide CN(C)C(=O)COC1C(CCC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC 3.500 15044962;57247200 PUBCHEM:(15044962 57247200) 2 504.259 635 10.586 731130873243503029 731117863380608786 7642 +1 1 0.761 0.855 -49.539 1.000 0.981 37.044 C22H28O7 [M + Na]+ C22H28NaO7+ JJVOBQHHQSQIMW InChI=1S/C22H28O7/c1-7-8-14-9-18(27-5)22(19(10-14)28-6)29-13(2)20(23)15-11-16(25-3)21(24)17(12-15)26-4/h7,9-13,20,23-24H,1,8H2,2-6H3 4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,6-dimethoxyphenol CC(C(C1=CC(=C(C(=C1)OC)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 3.800 21770235;24066897;25751145;25751146;25751147 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0305286);HMDB:(HMDB0039349);CHEBI:(175233);SUPERNATURAL:(SN0167414);FooDB:(FDB018905);PUBCHEM:(21770235 24066897 25751145 25751146 25751147);DSSTox:(DTXSID801111416);LOTUS:(Q105129981);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 427.173 635 10.587 731130631341212731 731117863460300570 7644 +1 1 0.304 0.304 -67.017 1.000 1.000 175.159 C15H20 [M + H]+ C15H21+ WDYAGEZNMIVICR InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h8-9,12,14H,1,3,5-7H2,2,4H3 8,12-Epoxy-4(15),5,7,11-cadinatetraene CC1CC=C(C2=CC(=C)CCC12)C(=C)C 4.200 101418188 TeroMol:(TKC098600);PUBCHEM:(101418188) 8388610 201.164 635 10.587 731130703030257040 731117863422551830 7643 +1 1 0.256 0.256 -287.547 1.000 1.000 221.506 C20H33NO3 [M + H]+ C20H34NO3+ IFYHOQUOFKVJCG InChI=1S/C20H33NO3/c1-4-6-8-9-11-12-16(3)14-17(22)15-19-21-20(23)18(24-19)13-10-7-5-2/h14-15,18H,4-13H2,1-3H3,(H,21,23) Lipoxazolidinone B CCCCCCCC(=CC(=O)C=C1NC(=O)C(O1)CCCCC)C 6.300 74075974;163040593;23642821;140506885 COCONUT:(CNP0321424);SUPERNATURAL:(SN0144630);MESH:(23642821);PUBCHEM:(74075974 163040593 23642821 140506885);LOTUS:(Q77564468);PUBMED:(null) 271581254 336.254 635 10.587 731130877261646273 731117863502243614 7645 +1 1 0.323 0.323 -114.392 1.000 0.500 178.721 C24H28O7 [M + H]+ C24H29O7+ CYOJXGPVKJCTDI InChI=1S/C24H28O7/c1-12-7-15-9-17(26-4)21(27-5)23(28-6)19(15)20-16(8-13(12)2)10-18-22(30-11-29-18)24(20)31-14(3)25/h9-10,12-13H,7-8,11H2,1-6H3 [(9R,10S)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-yl] acetate CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC(=O)C)OCO3 4.900 21669916 PUBCHEM:(21669916) 2 429.191 635 10.587 731130729886385696 731117864622122790 7647 +1 2 0.157 0.157 -179.590 0.054 0.106 95.311 C23H35NO6 [M + K]+ C23H35KNO6+ RBBIJRAZTZYPPN InChI=1S/C23H35NO6/c1-7-8-9-10-11-12-13-14-17(23(27)24(3)30-6)15-18-16(2)19(25)21(28-4)22(29-5)20(18)26/h15H,7-14H2,1-6H3 2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-N-methoxy-N-methylundecanamide CCCCCCCCCC(=CC1=C(C(=O)C(=C(C1=O)OC)OC)C)C(=O)N(C)OC 5.300 118527578 PUBCHEM:(118527578) 2 460.210 635 10.587 731130888389134873 731117863544186658 7646 +1 1 -Infinity -Infinity -315.975 1.000 1.000 210.527 C21H30NO3 [M + K]+ C21H30KNO3+ BKBMEQAPVXIWKW InChI=1S/C21H30NO3/c1-3-22-10-19(2)6-5-15(23)21-12-8-11-4-7-20(25,16(12)17(11)24)13(18(21)22)9-14(19)21/h11,13,15,17-18,23-25H,3-10H2,1-2H3 CCN1CC2(CCC(C34C1C(C[C]23)C5(CCC6CC4=C5C6O)O)O)C 0.300 146166846 PUBCHEM:(146166846) 2 383.186 635 10.587 731130655118722244 731117864810866482 7650 +1 1 0.312 0.312 -97.081 1.000 1.000 262.220 C13H16O5 [M + H]+ C13H17O5+ JUIAYCOXGQGLKM InChI=1S/C13H16O5/c1-15-10-8-9(6-5-7-14)11(16-2)13(18-4)12(10)17-3/h5-8H,1-4H3 3-(2,3,4,5-tetramethoxyphenyl)prop-2-enal COC1=C(C(=C(C(=C1)C=CC=O)OC)OC)OC 1.700 101712357;71334530 COCONUT:(CNP0268058);SUPERNATURAL:(SN0175476);PUBCHEM:(101712357 71334530);DSSTox:(DTXSID00762636);LOTUS:(Q82718075 Q105135249) 137710534658 253.107 635 10.587 731130660734895322 731117864907335482 7653 +1 1 0.111 0.111 -165.755 1.000 1.000 235.513 C21H24O4 [M + H]+ C21H25O4+ NOCFZVAZFGCLEH InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3 2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OC 4.800 21722968;163025828;73830467 COCONUT:(CNP0303420);SUPERNATURAL:(SN0250777);PUBCHEM:(21722968 163025828 73830467);LOTUS:(Q105182465) 271581186 341.175 635 10.587 731130683757430080 731117864668260138 7648 +1 1 0.070 0.070 -218.472 1.000 1.000 238.100 C22H24O5 [M + H]+ C22H25O5+ XNUMJZSIIZPBPX InChI=1S/C22H24O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-12H,1-6H3 2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylfuran CC1=C(OC(=C1C)C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC 4.900 11760366 COCONUT:(CNP0138032);SUPERNATURAL:(SN0435256);PUBCHEM:(11760366);PUBMED:(null) 3145794 369.170 635 10.587 731130688501187926 731117864726980398 7649 +1 1 0.247 0.247 -208.954 1.000 1.000 183.810 C18H20O6 [M + H]+ C18H21O6+ YUSYSJSHVJULID InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3 Combretastatin A1 COC1=C(C(=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O)O 3.400 101466997;5458993;6078282;122777 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0119783);HMDB:(HMDB0250412);BloodExposome:(6078282 5458993);SUPERNATURAL:(SN0460825);MESH:(5458993);PUBCHEM:(101466997 5458993 6078282 122777);DSSTox:(DTXSID701028842);LOTUS:(Q104403363 Q5150953);PUBMED:(null);KNAPSACK:(YUSYSJSHVJULID-UHFFFAOYSA-N) 137731506270 333.133 635 10.587 731130703265138069 731117864865392438 7652 +1 1 0.018 0.056 -397.902 1.000 1.000 84.978 C26H37NO8 [M + H]+ C26H38NO8+ NGUVUOSKVYKWFD InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(32-5)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(31-4)14-9-23(25,30)18(24)17(14)29/h7-8,14-21,29-30H,6,9-12H2,1-5H3 Siwanine F CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC(=O)C)OC)C -0.100 101713178 SUPERNATURAL:(SN0245153);PUBCHEM:(101713178);LOTUS:(Q105179207) 269484034 492.260 635 10.587 731130728850392597 731117864995415874 7655 +1 1 0.230 0.378 -181.541 1.000 1.000 228.045 C25H32O8 [M + H]+ C25H33O8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 461.217 635 10.587 731130735934572104 731117864953472830 7654 +1 1 0.152 0.152 -72.055 1.000 1.000 172.109 C15H24O [M - H2O + H]+ C15H23+ VMTKSTKUXUTCLL InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,16H,7-11H2,2-5H3 CC1=C(C(CCC1)(C)C)CCC(C)(C#C)O 3.100 1551451;1755742;223682 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247843);BloodExposome:(1551451);PUBCHEM:(1551451 1755742 223682);DSSTox:(DTXSID20279175);PUBMED:(null) 137459925066 203.180 635 10.588 731130632515617863 731117865033164614 7656 +1 1 0.269 0.269 -106.533 0.893 0.939 60.837 C21H27N [M + H]+ C21H28N+ DKBDOLPWGNJOMA InChI=1S/C21H27N/c1-20(2,3)19(21(4,5)6)22-17-13-9-7-11-15(17)16-12-8-10-14-18(16)22/h7-14,19H,1-6H3 9-(2,2,4,4-Tetramethylpentan-3-yl)carbazole CC(C)(C)C(C(C)(C)C)N1C2=CC=CC=C2C3=CC=CC=C31 6.800 126658929 PUBCHEM:(126658929) 2 294.222 635 10.588 731130661972215056 731117865070913354 7657 +1 1 0.236 0.236 -132.265 1.000 1.000 172.660 C16H20O3 [M + H]+ C16H21O3+ RSELGNBMHLYYSF InChI=1S/C16H20O3/c1-6-7-12(2)8-9-13-10-14(17-3)16(19-5)15(11-13)18-4/h6-11H,1H2,2-5H3 1,2,3-trimethoxy-5-[(1E,3E)-3-methylhexa-1,3,5-trienyl]benzene CC(=CC=C)C=CC1=CC(=C(C(=C1)OC)OC)OC 3.778 71475889 PUBCHEM:(71475889) 2 261.148 635 10.588 731130639205532802 731117865117050702 7658 +1 1 0.031 0.031 -372.707 0.990 0.257 81.877 C23H27NO2 [M + H]+ C23H28NO2+ XTFDJRLNMKZPCR InChI=1S/C23H27NO2/c1-3-4-5-7-14-20(17-19-12-8-6-9-13-19)18-24-22-16-11-10-15-21(22)23(25)26-2/h6,8-13,15-18H,3-5,7,14H2,1-2H3 Methyl 2-(2-benzylideneoctylideneamino)benzoate CCCCCCC(=CC1=CC=CC=C1)C=NC2=CC=CC=C2C(=O)OC 6.500 6437178;92281309;106164 NORMAN:(NS00012978 NS00088749);PUBCHEM:(6437178 92281309 106164);DSSTox:(DTXSID5070860) 137439215618 350.212 635 10.588 731130742024701523 731117865167382354 7659 +1 1 0.653 0.653 -186.304 1.000 1.000 211.925 C25H32O8 [M - H2O + H]+ C25H31O7+ NPBDBEAGECVQJG InChI=1S/C25H32O8/c1-12-9-15-10-17(28-4)23(30-6)21(27)19(15)20-16(22(13(12)2)33-14(3)26)11-18(29-5)24(31-7)25(20)32-8/h10-13,22,27H,9H2,1-8H3 (8S,9R,10R)-16-Hydroxy-3,4,5,14,15-Pentamethoxy-9,10-Dimethyltricyclo[10.4.0.0²,⁷]Hexadeca-1(12),2(7),3,5,13,15-Hexaen-8-Yl Acetate CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)OC(=O)C)OC)OC)OC)O)OC)OC 4.400 163020760;101927630;10253709 COCONUT:(CNP0297178);SUPERNATURAL:(SN0251500);PUBCHEM:(163020760 101927630 10253709);LOTUS:(Q105182949) 271581186 443.207 635 10.589 731130650374964398 731117865305794394 7661 +1 1 0.846 0.926 -61.288 1.000 1.000 328.947 C12H16O3 [M + H]+ C12H17O3+ RKFAZBXYICVSKP InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 A-Asarone CC=CC1=CC(=C(C=C1OC)OC)OC 2.792 5281758;636822;17903 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0031469 HMDB0246912);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(636822 5281758 17903);SUPERNATURAL:(SN0327662);HSDB:(2883-98-9);MESH:(17903 636822 5281758);FooDB:(FDB008006);PUBCHEM:(5281758 636822 17903);COCONUT:(CNP0204500);NORMAN:(NS00018012 NS00076210);CHEBI:(10353 68146 78308 78309);KEGG:(C10430 C17846);DSSTox:(DTXSID00871878 DTXSID20197784 DTXSID601020057);LOTUS:(Q105238396 Q27089385 Q419658);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(RKFAZBXYICVSKP-UHFFFAOYSA-N) 138503521150 209.117 635 10.589 731130746525189742 731117865221908310 7660 +1 1 -Infinity -Infinity -171.287 0.999 0.737 196.380 C20H27O5 [M + Na]+ C20H27NaO5+ RRLPXKPIYQCNMU InChI=1S/C20H27O5/c1-13(2)23-18-10-15-9-16(12-22-20-7-5-6-8-21-20)25-17(15)11-19(18)24-14(3)4/h10-11,13-14,20H,5-8,12H2,1-4H3 CC(C)OC1=CC2=C=C(OC2=C[C]1OC(C)C)COC3CCCCO3 2.100 102287879 PUBCHEM:(102287879) 2 370.173 635 10.589 731130695170131297 731117865402263390 7663 +1 2 0.035 0.035 -310.529 0.022 0.000 142.257 C22H29NO6 [M + H]+ C22H30NO6+ JVOMBADUTSPEAF InChI=1S/C22H29NO6/c1-11(2)28-21(25)17-13(5)23-14(6)18(22(26)29-12(3)4)19(17)15-9-8-10-16(27-7)20(15)24/h8-12,19,23-24H,1-7H3 3,5-bis(propan-2-yl) 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=C(C(=CC=C2)OC)O)C(=O)OC(C)C 3.800 2748278 COCONUT:(CNP0178021);PUBCHEM:(2748278) 2097154 404.205 635 10.590 731130688379553103 731117865448400738 7665 +1 1 0.053 0.053 -173.413 1.000 0.333 196.675 C25H32O8 [M + H3N + H]+ C25H36NO8+ HOKPFFGRILZRLX InChI=1S/C25H32O8/c1-10(2)16(26)14-18(28)12(20(30)24(5,6)22(14)32)9-13-19(29)15(17(27)11(3)4)23(33)25(7,8)21(13)31/h10-11,28-31H,9H2,1-8H3 Japonicin A CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O 3.500 356268 COCONUT:(CNP0353497);SUPERNATURAL:(SN0131144 SN0212752);MESH:(356268);PUBCHEM:(356268);LOTUS:(Q105155718 Q105031341);PUBMED:(null) 271581254 478.244 635 10.590 731130856122353910 731117865494538086 7666 +1 2 0.039 0.039 -489.543 0.088 0.176 99.484 C38H42N2O12 [M + H]+ C38H43N2O12+ ILLJCNVLLYJJLU InChI=1S/C38H42N2O12/c1-5-17-27(41)33(37(45)47-3)29-19-13-9-7-11-15-22-32-40-26(24-50-32)36(44)52-30(34(38(46)48-4)28(42)18-6-2)20-14-10-8-12-16-21-31-39-25(23-49-31)35(43)51-29/h5-18,21-24,27-30,33-34,41-42H,19-20H2,1-4H3 dimethyl 2,2'-((12Z,122Z,4S,6Z,8E,10E,15S,17Z,19E,21E)-2,13-dioxo-3,14-dioxa-1(4,2),12(2,4)-dioxazolacyclodocosaphane-6,8,10,17,19,21-hexaene-4,15-diyl)(2S,2'S,3S,3'S,4E,4'E)-bis(3-hydroxyhex-4-enoate) CC=CC(C(C1CC=CC=CC=CC2=NC(=CO2)C(=O)OC(CC=CC=CC=CC3=NC(=CO3)C(=O)O1)C(C(C=CC)O)C(=O)OC)C(=O)OC)O 6.200 165430657 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(165430657) 16777218 719.282 635 10.590 731131229415412711 731117865540675434 7667 +1 1 0.055 0.205 -138.868 1.000 0.333 136.858 C13H14O4 [M + H]+ C13H15O4+ LGJCELWOOPXKFE InChI=1S/C13H14O4/c1-9(6-10(2)14)4-5-11-7-12(16-3)8-13(15)17-11/h4-8H,1-3H3 Nigerapyrone C CC(=CC(=O)C)C=CC1=CC(=CC(=O)O1)OC 1.900 53493728;76046878 COCONUT:(CNP0132266);CHEBI:(69258);SUPERNATURAL:(SN0204741);PUBCHEM:(53493728 76046878);DSSTox:(DTXSID001151311);LOTUS:(Q104170921 Q27137597);PUBMED:(null) 137710534754 235.097 635 10.591 731130698890478956 731117865620367214 7668 +1 1 0.866 0.866 -187.390 1.000 0.500 192.797 C25H34O9 [M + C2H3N + H]+ C27H38NO9+ LINNZEOGVIOINA InChI=1S/C25H34O9/c1-14-17(9-26)5-15(6-18(14)10-27)23-19(11-28)20(12-29)24(34-23)16-7-21(31-3)25(33-13-30-2)22(8-16)32-4/h5-8,19-20,23-24,26-29H,9-13H2,1-4H3 [(2R,3S,4S,5R)-2-[3,5-bis(hydroxymethyl)-4-methylphenyl]-5-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-4-(hydroxymethyl)oxolan-3-yl]methanol CC1=C(C=C(C=C1CO)C2C(C(C(O2)C3=CC(=C(C(=C3)OC)OCOC)OC)CO)CO)CO 0.500 160020983 PUBCHEM:(160020983) 2 520.254 635 10.591 731130767924528845 731117865670698866 7670 +1 1 0.066 0.066 -217.020 0.936 0.500 131.980 C22H24O5 [M + C2H3N + H]+ C24H28NO5+ XNUMJZSIIZPBPX InChI=1S/C22H24O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-12H,1-6H3 2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylfuran CC1=C(OC(=C1C)C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC 4.900 11760366 COCONUT:(CNP0138032);SUPERNATURAL:(SN0435256);PUBCHEM:(11760366);PUBMED:(null) 3145794 410.197 636 10.592 731130762992027303 731117865758779258 7672 +1 1 0.184 0.184 -337.499 0.994 0.992 106.421 C26H30N2O5 [M + K]+ C26H30KN2O5+ HORVZVDMPDAWFS InChI=1S/C26H30N2O5/c1-15(2)10-23(29)27-20-11-18(7-6-16(20)3)24(30)21-13-19-17(8-9-28(21)4)12-22-26(25(19)31-5)33-14-32-22/h6-7,11-13,15H,8-10,14H2,1-5H3,(H,27,29) N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7,10-tetraene-11-carbonyl}-2-methylphenyl)-3-methylbutanamide CC1=C(C=C(C=C1)C(=O)C2=CC3=C(C4=C(C=C3CCN2C)OCO4)OC)NC(=O)CC(C)C 4.700 71754391 COCONUT:(CNP0400557);SUPERNATURAL:(SN0131356);PUBCHEM:(71754391) 3145730 489.177 636 10.592 731130791861421853 731117865716836214 7671 +1 1 0.037 0.037 -281.602 0.999 1.000 119.513 C22H38N2O8 [M + Na]+ C22H38N2NaO8+ GTZVEUKAXNEOEE InChI=1S/C22H38N2O8/c1-3-5-12-31-18(27)16(14-25)23-20(29)22(10-8-7-9-11-22)21(30)24-17(15-26)19(28)32-13-6-4-2/h16-17,25-26H,3-15H2,1-2H3,(H,23,29)(H,24,30) butyl (2R)-2-[[1-[[(2R)-1-butoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-hydroxypropanoate CCCCOC(=O)C(CO)NC(=O)C1(CCCCC1)C(=O)NC(CO)C(=O)OCCCC 2.000 90449230 PUBCHEM:(90449230) 2 481.252 636 10.592 731130833997400184 731117865804916606 7673 +1 2 0.033 0.033 -640.760 0.079 0.781 47.872 C18H31N5O9 [M + Na]+ C18H31N5NaO9+ CKDFIMYSHASPFZ InChI=1S/C18H31N5O9/c1-8(19)14(26)23-12(5-6-13(24)25)16(28)21-7-10(3-4-11(20)18(31)32)15(27)22-9(2)17(29)30/h8-12H,3-7,19-20H2,1-2H3,(H,21,28)(H,22,27)(H,23,26)(H,24,25)(H,29,30)(H,31,32)/p-1 CC(C(=O)NC(CCC(=O)[O-])C(=O)NCC(CCC(C(=O)O)N)C(=O)NC(C)C(=O)O)N -3.280 MiMeDB:(MMDBc0053398) 1073741824 484.203 636 10.592 731130762702620315 731117865846859650 7674 +1 1 0.579 0.579 -255.373 1.000 1.000 100.802 C21H27NO4 [M + H]+ C21H28NO4+ YANLHWHHTGIJFK InChI=1S/C21H27NO4/c1-2-3-4-16(6-8-21(24)22-11-9-18(23)10-12-22)13-17-5-7-19-20(14-17)26-15-25-19/h5-8,13-14,18,23H,2-4,9-12,15H2,1H3 (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one CCCCC(=CC1=CC2=C(C=C1)OCO2)C=CC(=O)N3CCC(CC3)O 4.300 44565530 PUBCHEM:(44565530);PUBMED:(null) 66 358.202 636 10.592 731130711364339104 731117865884608390 7675 +1 1 0.284 0.663 -125.904 1.000 1.000 85.266 C25H32O8 [M + Na]+ C25H32NaO8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 483.199 636 10.593 731130963655920847 731117865964300170 7676 +1 1 0.022 0.022 -536.104 0.849 0.772 36.561 C20H36N6O9 [M + H]+ C20H37N6O9+ UYIVSANDADWSOF InChI=1S/C20H36N6O9/c1-8(2)14(26-20(35)15(10(4)29)23-11(5)30)19(34)22-9(3)17(32)25-13(7-28)18(33)24-12(6-27)16(21)31/h8-10,12-15,27-29H,6-7H2,1-5H3,(H2,21,31)(H,22,34)(H,23,30)(H,24,33)(H,25,32)(H,26,35) Ac-Thr-Val-Ala-Ser-Ser-NH2 CC(C)C(C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CO)C(=O)N)NC(=O)C(C(C)O)NC(=O)C -3.756 444172 PUBCHEMANNOTATIONBIO;PUBCHEM:(444172);PUBMED 16777282 505.263 636 10.594 731130778406094588 731117866073352082 7679 +1 1 0.044 0.044 -465.593 0.999 0.982 29.021 C19H31N3O7S [M + H]+ C19H32N3O7S+ JOZDKRPORTUAIW InChI=1S/C19H31N3O7S/c1-11(23)20-13(7-8-16(24)25)17(26)21-14(9-12-5-3-2-4-6-12)18(27)22-15(10-30)19(28)29/h12-15,30H,2-10H2,1H3,(H,20,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29) Ac-Glu-Cha-Cys CC(=O)NC(CCC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)NC(CS)C(=O)O 1.200 5271014 PUBCHEMANNOTATIONBIO;PUBCHEM:(5271014);PUBMED 16777282 446.195 636 10.595 731130714874971563 731117866115295126 7681 +1 1 0.550 0.550 -321.840 1.000 1.000 214.423 C23H29NO3 [M + H]+ C23H30NO3+ ZUJBUMRATOLVJT InChI=1S/C23H29NO3/c1-5-18-23(4)11-13(2)10-14(3)20(23)19-21(27-18)17(12-24-22(19)26)15-6-8-16(25)9-7-15/h6-9,12-14,18,20,25H,5,10-11H2,1-4H3,(H,24,26) Epipyridone CCC1C2(CC(CC(C2C3=C(O1)C(=CNC3=O)C4=CC=C(C=C4)O)C)C)C 4.400 163072354;16664201 COCONUT:(CNP0368257);SUPERNATURAL:(SN0480497);MESH:(16664201);PUBCHEM:(163072354 16664201);LOTUS:(Q105383718 Q104202799);PUBMED:(null) 271581254 368.222 636 10.596 731130811146831848 731117866190792606 7683 +1 1 0.063 0.063 -574.833 1.000 1.000 144.082 C36H46N2O6 [M + H]+ C36H47N2O6+ RAJJNRIHELIUGJ InChI=1S/C36H46N2O6/c1-37-12-10-21-4-3-5-25(14-21)27-16-23(7-9-30(27)39)24-6-8-26-31(40)19-34(44-33(26)17-24)28-18-32(41)35(42)36(43-2)29(28)15-22-11-13-38-20-22/h3,5,7,9,11,13,16,18,20-21,24-26,31,33-34,37-42H,4,6,8,10,12,14-15,17,19H2,1-2H3 5-[4-hydroxy-7-(4-hydroxy-3-{5-[2-(methylamino)ethyl]cyclohex-2-en-1-yl}phenyl)-octahydro-2H-1-benzopyran-2-yl]-3-methoxy-4-[(1H-pyrrol-3-yl)methyl]benzene-1,2-diol CNCCC1CC=CC(C1)C2=C(C=CC(=C2)C3CCC4C(CC(OC4C3)C5=CC(=C(C(=C5CC6=CNC=C6)OC)O)O)O)O 5.500 162792020;162792022 COCONUT:(CNP0224608);SUPERNATURAL:(SN0320068);PUBCHEM:(162792020 162792022) 3145730 603.343 636 10.596 731130715382482358 731117866232735650 7684 +1 1 0.717 0.921 -25.676 1.000 1.000 207.001 C23H30O7 [M + H]+ C23H31O7+ BJMZZPKIBSAQBA InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3 Rel-(7R8S7'S8'S)-4'-Hydroxy-3453'5'-Pentamethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 102520995;14352166;14352167;162936778;76335614;24796592 COCONUT:(CNP0206961);SUPERNATURAL:(SN0027293);PUBCHEM:(102520995 14352166 14352167 162936778 76335614 24796592);LOTUS:(Q104937190 Q103816797 Q104937189 Q104937191);PUBMED:(null) 271581250 419.207 636 10.597 731130777139414768 731117866312427434 7686 +1 1 0.154 0.179 -133.279 1.000 1.000 216.669 C14H18O4 [M + H]+ C14H19O4+ OZQYZUMHJKYJEK InChI=1S/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3 Methylripariochromene A CC1(C=CC2=CC(=C(C(=C2O1)OC)OC)OC)C 2.800 441969 COCONUT:(CNP0192084);CHEBI:(6891);SUPERNATURAL:(SN0279477);PUBCHEM:(441969);LOTUS:(Q27107352);KNAPSACK:(OZQYZUMHJKYJEK-UHFFFAOYSA-N) 271581234 251.128 636 10.598 731130724408624649 731117866270484390 7685 +1 2 0.010 0.010 -450.832 0.335 0.107 63.813 C27H28N2O9 [M + K]+ C27H28KN2O9+ UGFMQZBWVICJDX InChI=1S/C27H28N2O9/c1-3-14-15-9-17-20-13(8-12-6-4-5-7-16(12)28-20)10-29(17)24(34)19(15)26(35-2)37-25(14)38-27-23(33)22(32)21(31)18(11-30)36-27/h3-9,14,18,21-23,25-27,30-33H,1,10-11H2,2H3 19-ethenyl-16-methoxy-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-14-one COC1C2=C(C=C3C4=NC5=CC=CC=C5C=C4CN3C2=O)C(C(O1)OC6C(C(C(C(O6)CO)O)O)O)C=C -0.400 101011923;101208613;85422536;11168431;12072754;12072755 COCONUT:(CNP0342029);SUPERNATURAL:(SN0369592);PUBCHEM:(101011923 101208613 85422536 11168431 12072754 12072755);LOTUS:(Q105272313 Q105272312) 271581186 563.143 636 10.599 731131041032441696 731117866350176174 7687 +1 1 0.088 0.088 -254.002 1.000 0.999 52.086 C15H26N2O3 [M + Na]+ C15H26N2NaO3+ XNBGKXDYQLGJOJ InChI=1S/C15H26N2O3/c1-11(2)17-7-5-13-9-16(15(19)10-20-3)6-4-12(13)8-14(17)18/h11-13H,4-10H2,1-3H3 CC(C)N1CCC2CN(CCC2CC1=O)C(=O)COC 0.600 74505876;26742759 COCONUT:(CNP0474524);PUBCHEM:(74505876 26742759) 2097154 305.184 636 10.602 731130732839175728 731117866459228090 7690 +1 1 0.718 0.935 -23.827 1.000 0.500 204.655 C23H30O7 [M + H3N + H]+ C23H34NO7+ BJMZZPKIBSAQBA InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3 Rel-(7R8S7'S8'S)-4'-Hydroxy-3453'5'-Pentamethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 102520995;14352166;14352167;162936778;76335614;24796592 COCONUT:(CNP0206961);SUPERNATURAL:(SN0027293);PUBCHEM:(102520995 14352166 14352167 162936778 76335614 24796592);LOTUS:(Q104937190 Q103816797 Q104937189 Q104937191);PUBMED:(null) 271581250 436.233 636 10.603 731130793614640948 731117866501171134 7691 +1 1 0.075 0.075 -310.351 1.000 1.000 80.405 C25H37NO7 [M + H]+ C25H38NO7+ BJQLDBOAILJDJK InChI=1S/C25H37NO7/c1-8-25(3,4)22(27)23(28)26-11-9-10-16(20(26)24(29)30)12-15(2)17-13-18(31-5)21(33-7)19(14-17)32-6/h13-16,20H,8-12H2,1-7H3,(H,29,30) 1-(3,3-dimethyl-2-oxopentanoyl)-3-[(2S)-2-(3,4,5-trimethoxyphenyl)propyl]piperidine-2-carboxylic acid CCC(C)(C)C(=O)C(=O)N1CCCC(C1C(=O)O)CC(C)C2=CC(=C(C(=C2)OC)OC)OC 4.300 57060745 PUBCHEM:(57060745) 2 464.265 636 10.604 731130719690032615 731117866614417354 7694 +1 1 0.059 0.059 -554.715 1.000 0.583 41.352 C28H37N5O5 [M + Na]+ C28H37N5NaO5+ LJHNFIDTQZUSFK InChI=1S/C28H37N5O5/c1-3-25(35)33(21-7-5-4-6-8-21)22-13-15-32(16-14-22)26(36)18-30-27(37)19(2)31-28(38)24(29)17-20-9-11-23(34)12-10-20/h4-12,19,22,24,34H,3,13-18,29H2,1-2H3,(H,30,37)(H,31,38) (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-({2-oxo-2-[4-(N-phenylpropanamido)piperidin-1-yl]ethyl}carbamoyl)ethyl]propanamide CCC(=O)N(C1CCN(CC1)C(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N)C3=CC=CC=C3 1.600 23635164 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23635164) 16777218 546.268 636 10.604 731130799272757069 731117866652166094 7695 +1 1 0.332 0.332 -112.023 1.000 0.500 183.679 C15H20O4 [M + H]+ C15H21O4+ BBIMQFBXSLBLIQ InChI=1S/C15H20O4/c1-5-6-7-8-12(16)11-9-13(17-2)15(19-4)14(10-11)18-3/h9-10,12,16H,7-8H2,1-4H3 1-(3,4,5-Trimethoxyphenyl)hex-4-yn-1-ol CC#CCCC(C1=CC(=C(C(=C1)OC)OC)OC)O 2.400 104809407 PUBCHEM:(104809407) 2 265.144 636 10.605 731130717869704663 731117866689914834 7696 +1 1 0.253 0.253 -373.322 0.547 0.438 39.696 C32H39N5O8 [M + H]+ C32H40N5O8+ LZBNSFAEFSMQHP InChI=1S/C32H39N5O8/c1-17(27(38)33-18(2)28(39)35-20(4)30(41)37-15-9-14-26(37)31(42)43)34-29(40)19(3)36-32(44)45-16-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-8,10-13,17-20,25-26H,9,14-16H2,1-4H3,(H,33,38)(H,34,40)(H,35,39)(H,36,44)(H,42,43) Fmoc-Ala-Ala-Ala-Ala-Pro-OH CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 2.300 101953061 PUBCHEM:(101953061) 2 622.286 636 10.605 731130966776483125 731117866727663574 7697 +1 1 0.099 0.099 -419.381 1.000 0.999 52.652 C29H30N2O5 [M + H]+ C29H31N2O5+ XMNDUVZDZIQHTG InChI=1S/C29H30N2O5/c1-19-17-23(36-18-20-7-5-4-6-8-20)13-14-24(19)27(33)25-26(21-9-11-22(32)12-10-21)31(16-15-30(2)3)29(35)28(25)34/h4-14,17,26,32-33H,15-16,18H2,1-3H3 (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN(C)C)C4=CC=C(C=C4)O)O 4.500 4679937;6184079;5777356;40909703;40909705;3266496;98324479;98324481 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4679937 6184079 5777356 40909703 40909705 3266496 98324479 98324481) 67108866 487.223 636 10.606 731130889748089401 731117866807355358 7699 +1 1 0.033 0.033 -182.747 1.000 0.333 90.623 C15H18O3 [M + H]+ C15H19O3+ RBVBEULSUHQTPE InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3 2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C=O 2.100 101725255;101725257;10444599;11357032;72815083 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0395213);HMDB:(HMDB0038547);TeroMol:(TKC037923);SUPERNATURAL:(SN0321146);MESH:(11357032);FooDB:(FDB017933);PUBCHEM:(101725255 101725257 10444599 11357032 72815083);LOTUS:(Q105233365);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 867172430 247.133 636 10.606 731130968244489560 731117866769606618 7698 +1 1 0.153 0.153 -374.727 1.000 0.999 101.835 C29H37N5O6 [M + Na]+ C29H37N5NaO6+ KRKLZVASLHEONG InChI=1S/C29H37N5O6/c1-19-7-4-5-8-22(19)30-29(39)31-23-11-10-21(17-25(23)40-3)18-26(35)34-12-6-9-24(34)27(36)33-15-13-32(14-16-33)20(2)28(37)38/h4-5,7-8,10-11,17,20,24H,6,9,12-16,18H2,1-3H3,(H,37,38)(H2,30,31,39) 2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)propanoic acid CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)N3CCCC3C(=O)N4CCN(CC4)C(C)C(=O)O)OC -0.200 23647853 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23647853) 16777218 574.263 636 10.608 731130792670922536 731117866920601574 7701 +1 1 0.157 0.157 -264.169 1.000 1.000 90.946 C34H43N3O6 [M + H]+ C34H44N3O6+ LTWHNAVPDHSTFH InChI=1S/C34H43N3O6/c38-31-4-1-25(19-28(31)22-35-7-13-41-14-8-35)34(26-2-5-32(39)29(20-26)23-36-9-15-42-16-10-36)27-3-6-33(40)30(21-27)24-37-11-17-43-18-12-37/h1-6,19-21,34,38-40H,7-18,22-24H2 4-[Bis[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-2-(morpholin-4-ylmethyl)phenol C1COCCN1CC2=C(C=CC(=C2)C(C3=CC(=C(C=C3)O)CN4CCOCC4)C5=CC(=C(C=C5)O)CN6CCOCC6)O 2.600 58953002 PUBCHEM:(58953002) 2 590.323 636 10.608 731130938074860526 731117866878658530 7700 +1 2 0.289 0.289 -327.248 0.379 0.369 52.061 C30H43NO11 [M + H]+ C30H44NO11+ GVEAVXUJMVTLJU InChI=1S/C30H43NO11/c1-16(33)34-15-18-20(22-19(14-32)36-28(2,3)37-22)31(13-17-11-9-8-10-12-17)42-21(18)23-24-25(39-29(4,5)38-24)26-27(35-23)41-30(6,7)40-26/h8-12,18-27,32H,13-15H2,1-7H3 (3R)-2-Benzyl-3beta-[(4R)-2,2-dimethyl-5alpha-(hydroxymethyl)-1,3-dioxolane-4alpha-yl]-4beta-(acetoxymethyl)-5beta-[1-O,2-O:3-O,4-O-diisopropylidene-5-de(hydroxymethyl)-alpha-D-galactopyranose-5-yl]isoxazolidine CC(=O)OCC1C(N(OC1C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)CC5=CC=CC=C5)C6C(OC(O6)(C)C)CO 1.900 101732183 PUBCHEM:(101732183) 2 594.291 637 10.613 731130719924913652 731117866958350314 7702 +1 1 0.081 0.113 -310.133 1.000 0.997 146.933 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.260 637 10.616 731130888502381090 731117867033847790 7703 +1 1 0.175 0.239 -219.205 1.000 1.000 176.763 C22H35NO2 [M + H]+ C22H36NO2+ HCBYYVTYBQVKDL InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h10-19,24H,2-9,20-21H2,1H3,(H,23,25) N-eicosapentaenoylethanolamine CCCCCCCCCC=CC=CC=CC=CC=CC(=O)NCCO 6.500 87172187;53869460;21158628 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0260372);BloodExposome:(53869460);PUBCHEM:(87172187 53869460 21158628);PUBMED:(null) 20971594 346.274 637 10.619 731130733631899196 731117867071596530 7705 +1 1 0.116 0.116 -493.825 1.000 1.000 67.727 C31H34N2O7 [M + H]+ C31H35N2O7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 547.245 637 10.624 731130892801542758 731117867109345270 7706 +1 1 0.700 0.700 -136.559 1.000 1.000 252.276 C22H24O6 [M + H]+ C22H25O6+ NURXSAWWSQDCDU InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3 12-methyl-8-(prop-2-en-1-yl)-11-(3,4,5-trimethoxyphenyl)-3,5,10-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-triene CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 4.600 162819450;122177529 COCONUT:(CNP0078794);SUPERNATURAL:(SN0255754);PUBCHEM:(162819450 122177529);LOTUS:(Q110178624);PUBMED:(null) 271581250 385.165 638 10.626 731130948023749727 731117867193231358 7708 +1 1 0.173 0.173 -103.148 1.000 1.000 237.233 C40H56O5 [M + H]+ C40H57O5+ OWWSPDNLRSCPIS InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3 Vaucheriaxanthin CC(=CC=CC=C(C)C=CC=C(CO)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C 7.500 163026410;163026411;163026412;102060377 COCONUT:(CNP0304117);TeroMol:(TKC047173 TKC190522);LIPIDMAPS:(LMPR01070740);SUPERNATURAL:(SN0277351);PUBCHEM:(163026410 163026411 163026412 102060377);KNAPSACK:(OWWSPDNLRSCPIS-UHFFFAOYSA-N) 2159018002 617.421 638 10.628 731130752116196985 731117867268728834 7709 +1 1 0.024 0.024 -256.276 1.000 1.000 65.218 C14H28N6O5 [M + H]+ C14H29N6O5+ VMRFIKXKOFNMHW InChI=1S/C14H28N6O5/c1-7(2)10(15)12(23)19-8(4-3-5-18-14(16)17)11(22)20-9(6-21)13(24)25/h7-10,21H,3-6,15H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18) H-DL-Val-DL-Arg-DL-Ser-OH CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O)N -2.420 145458839;18232245 CHEBI:(166089);PUBCHEM:(145458839 18232245) 34 361.221 638 10.629 731130950842322046 731117867348420618 7712 +1 1 0.052 0.052 -414.503 1.000 0.999 58.878 C21H29NO4 [M + H]+ C21H30NO4+ OXZMQFKVNVQMLI InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3 bis[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC 4.100 5714;5715 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0349881);CHEBI:(92116);SUPERNATURAL:(SN0278198);MESH:(5714);PUBCHEM:(5714 5715);DSSTox:(DTXSID50955556 DTXSID701008983);GNPS:(CCMSLIB00000085699);PUBMED:(null) 137458880614 360.217 638 10.629 731130968680697197 731117867310671878 7711 +1 1 0.528 0.528 -74.304 1.000 1.000 245.551 C23H28O7 [M + H]+ C23H29O7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 417.191 638 10.629 731130833506666605 731117867390363662 7713 +1 1 0.302 0.302 -105.104 1.000 1.000 339.078 C11H12O4 [M + H]+ C11H13O4+ XXQUINKHHYKIHJ InChI=1S/C11H12O4/c1-4-7-8(12-2)5-9-11(10(7)13-3)15-6-14-9/h4-5H,1,6H2,2-3H3 5-ethenyl-4,6-dimethoxy-2H-1,3-benzodioxole COC1=C(C(=C2C(=C1)OCO2)OC)C=C 2.500 71401526 COCONUT:(CNP0393221);SUPERNATURAL:(SN0442851);PUBCHEM:(71401526);DSSTox:(DTXSID60822563);LOTUS:(Q82805159) 137710534658 209.081 638 10.631 731130836530759811 731117867428112402 7714 +1 1 0.960 0.960 -85.054 1.000 0.892 93.470 C21H25NO3 [M + H]+ C21H26NO3+ KAYVDASZRFLFRZ InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2 Dehydropipernonaline C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.300 16098225;6439947;147128 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040811);BloodExposome:(6439947);SUPERNATURAL:(SN0180668);MESH:(6439947);FooDB:(FDB020627);PUBCHEM:(16098225 6439947 147128);COCONUT:(CNP0192928);CHEBI:(174566);DSSTox:(DTXSID401315333);LOTUS:(Q76386734 Q105138044 Q105138045);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KAYVDASZRFLFRZ-UHFFFAOYSA-N) 138301931646 340.191 638 10.631 731130818902099988 731117867503609882 7716 +1 1 0.018 0.018 -126.989 1.000 1.000 101.162 C14H16O4 [M + H]+ C14H17O4+ UXBCAWHJMZPSBQ InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18) Mycorradicin CC(=CC=CC=C(C)C=CC(=O)O)C=CC(=O)O 3.400 161217451;6444309;197689 COCONUT:(CNP0190192);HMDB:(HMDB0302033);TeroMol:(TKC023696);METACYC:(CPD-21245);CHEBI:(181403);SUPERNATURAL:(SN0382411);KEGG:(C20426);MESH:(6444309);FooDB:(FDB001772);PUBCHEM:(161217451 6444309 197689);DSSTox:(DTXSID301166030);PUBMED:(null);KNAPSACK:(UXBCAWHJMZPSBQ-UHFFFAOYSA-N) 137987361150 249.112 638 10.631 731135868827375226 731117867465861142 7715 +1 1 0.704 0.849 -55.338 1.000 1.000 149.206 C18H23NO3 [M + H]+ C18H24NO3+ MRUXVACSRPRMSN InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20) 7-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide CC(C)CNC(=O)C=CCCC=CC1=CC2=C(C=C1)OCO2 4.020 15596445;73198836 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0401321);HMDB:(HMDB0032654);CHEBI:(141546);SUPERNATURAL:(SN0233708);FooDB:(FDB010604);PUBCHEM:(15596445 73198836);DSSTox:(DTXSID901318594);LOTUS:(Q76506752);PUBCHEMANNOTATIONDRUG:(null) 138297737258 302.176 638 10.633 731130837096990862 731117867734296622 7722 +1 1 0.713 0.770 -95.897 1.000 1.000 123.822 C17H21NO3 [M + H]+ C17H22NO3+ QHWOFMXDKFORMO InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2 Piperanine C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3 3.100 5320618;92856598;276753 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033874);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5320618);SUPERNATURAL:(SN0305839);FooDB:(FDB012066);PUBCHEM:(5320618 92856598 276753);GNPS:(CCMSLIB00000849012);COCONUT:(CNP0245662);NORMAN:(NS00097265);CHEBI:(167837);DSSTox:(DTXSID40946231);LOTUS:(Q76303594 Q82923767);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138369306730 288.160 638 10.633 731130842117572772 731117867654604838 7720 +1 1 0.013 0.013 -516.386 1.000 0.608 66.157 C32H38N2O9 [M + Na]+ C32H38N2NaO9+ DNXIKVLOVZVMQF InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 3.838 12314696;12314697 COCONUT:(CNP0179047);SUPERNATURAL:(SN0070734);PUBCHEM:(12314696 12314697) 3145730 617.248 638 10.635 731130804964427630 731117867809794102 7724 +1 1 0.012 0.017 -613.372 1.000 0.968 51.165 C32H38N2O9 [M + H]+ C32H39N2O9+ DNXIKVLOVZVMQF InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 3.838 12314696;12314697 COCONUT:(CNP0179047);SUPERNATURAL:(SN0070734);PUBCHEM:(12314696 12314697) 3145730 595.266 638 10.635 731130808957405105 731117867772045362 7723 +1 1 0.128 0.128 -78.746 1.000 0.999 68.532 C15H10O4 [M + H]+ C15H11O4+ RELBLTGUBMEHHL InChI=1S/C15H10O4/c16-12-6-10-14(7-13(12)17)19-8-11(15(10)18)9-4-2-1-3-5-9/h1-8,16-17H 6,7-Dihydroxy-3-phenylchromen-4-one C1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)O 2.500 5416995 PUBCHEM:(5416995);DSSTox:(DTXSID20419953);PUBMED:(null) 137438953538 255.065 638 10.636 731130970085789058 731117867885291582 7726 +1 1 0.015 0.015 -475.337 1.000 1.000 83.341 C24H35NO7 [M + H]+ C24H36NO7+ BFMKQHHAHFUOFC InChI=1S/C24H35NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h6-7,12-16,18-20,26,28-29H,5,8-11H2,1-4H3 11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-one CCN1CC2(C=CC(C34C2C(C(C31)(C5(CC(C6CC4C5C6=O)OC)O)O)OC)O)COC -1.400 14168284;162958037;20056339 COCONUT:(CNP0228979);TeroMol:(TKC179400);SUPERNATURAL:(SN0024098);PUBCHEM:(14168284 162958037 20056339);LOTUS:(Q104934518) 279969794 450.249 638 10.640 731130815504713726 731117867923040322 7727 +1 1 -Infinity -Infinity -336.118 1.000 0.999 84.257 C19H21O5 [M + H]+ C19H22O5+ GWUJUKQQCYCIFW InChI=1S/C19H21O5/c1-22-17-9-14(13-6-4-5-7-13)8-15(11-18(20)23-2)16(10-17)12-19(21)24-3/h4-7,9,11-12,14H,8,10H2,1-3H3 COC1=CC(CC(=CC(=O)OC)C(=CC(=O)OC)C1)[C]2[CH][CH][CH][CH]2 3.200 46915622 PUBCHEM:(46915622) 2 330.147 638 10.641 731130879891474892 731117867960789062 7728 +1 1 0.218 0.218 -159.730 1.000 1.000 46.723 C23H28O7 [M + K]+ C23H28KO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 455.147 639 10.642 731130821791975455 731117868036286538 7729 +1 1 0.028 0.028 -424.392 0.999 0.853 171.642 C29H35NO8 [M + H]+ C29H36NO8+ QIUASFSNWYMDFS InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3 [(6E,9S,10R)-6-[[bis(prop-2-enyl)amino]methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-10-yl] acetate CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C(=CN(CC=C)CC=C)C4=C(C3=O)O)COC)C)C 1.700 58678818;9849735;9914803;20633258;134694645;163899756;163899757;163899758;59072931;126511429;73015407;60072535;138522793;131801265;68338576;11598920;138402874;24768365 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00071885);HMDB:(HMDB0258378);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(134694645 9914803 131801265 73015407 9849735);CHEBI:(65345);MESH:(9849735);PUBCHEM:(58678818 9849735 9914803 20633258 134694645 163899756 163899757 163899758 59072931 126511429 73015407 60072535 138522793 131801265 68338576 11598920 138402874 24768365);DSSTox:(DTXSID80198257);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137560850542 526.244 639 10.642 731130995901730328 731117868082423886 7731 +1 1 0.537 0.537 -151.723 1.000 1.000 45.957 C20H37NO [M + H]+ C20H38NO+ DVBUHWFEXOSULX InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4-dienamide CCCCCCCCCCCC=CC=CC(=O)NCC(C)C 7.600 6442402;179654 COCONUT:(CNP0363255);SUPERNATURAL:(SN0076264);PUBCHEM:(6442402 179654);LOTUS:(Q104989828 Q104989831) 271581186 308.296 639 10.645 731130880432540119 731117868120172626 7732 +1 1 0.015 0.015 -665.405 1.000 1.000 107.592 C20H36N4O6 [M + Na]+ C20H36N4NaO6+ KULQPKXHZRLLQB InChI=1S/C20H36N4O6/c1-11(2)8-13(17(21)27)23-18(28)20(30)9-14(16(26)15(25)10-20)24-19(29)22-12-6-4-3-5-7-12/h11-16,25-26,30H,3-10H2,1-2H3,(H2,21,27)(H,23,28)(H2,22,24,29) 2-({3-[(cyclohexylcarbamoyl)amino]-1,4,5-trihydroxycyclohexyl}formamido)-4-methylpentanamide CC(C)CC(C(=O)N)NC(=O)C1(CC(C(C(C1)O)O)NC(=O)NC2CCCCC2)O -0.300 7050193;3284915 COCONUT:(CNP0055391);PUBCHEM:(7050193 3284915) 2097154 451.252 639 10.645 731130854021007580 731117868195670102 7733 +1 1 0.154 0.154 -154.396 1.000 1.000 131.876 C13H14O2 [M + H]+ C13H15O2+ OMMHPZPNWBCTMY InChI=1S/C13H14O2/c1-4-5-11(3)12-8-10(2)6-7-13(12)15-9-14/h4-9H,3H2,1-2H3 4-methyl-2-(penta-1,3-dien-2-yl)phenyl formate CC=CC(=C)C1=C(C=CC(=C1)C)OC=O 4.100 162979811 COCONUT:(CNP0251859);SUPERNATURAL:(SN0269510);PUBCHEM:(162979811) 3145730 203.107 639 10.646 731130881585973722 731117868237613146 7735 +1 1 0.331 0.331 -147.086 1.000 1.000 271.710 C12H12O4 [M + H]+ C12H13O4+ KVRKWGMQOATVAE InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3 7,8-dimethoxy-4-methyl-2H-chromen-2-one CC1=CC(=O)OC2=C1C=CC(=C2OC)OC 1.800 390797 COCONUT:(CNP0345179);PUBCHEM:(390797);PUBMED:(null) 2097218 221.081 639 10.647 731131002490982013 731117868279556190 7736 +1 1 0.292 0.292 -104.907 1.000 1.000 98.840 C14H12O3 [M + H]+ C14H13O3+ SHGMIBFNVKEGBF InChI=1S/C14H12O3/c15-8-10-1-3-11(4-2-10)12-5-6-13-14(7-12)17-9-16-13/h1,3,5-8H,2,4,9H2 4-(1,3-Benzodioxol-5-yl)cyclohexa-1,3-diene-1-carbaldehyde C1CC(=CC=C1C=O)C2=CC3=C(C=C2)OCO3 2.300 144040661 PUBCHEM:(144040661) 2 229.086 639 10.648 731130797456623426 731117868317304930 7737 +1 1 0.862 0.862 -192.435 1.000 1.000 113.872 C18H21NO4 [M + H]+ C18H22NO4+ NCSVIEQJHMEYFR InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3 5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCCC3)OCO2 3.100 6440426;6441085;155328 COCONUT:(CNP0260915);SUPERNATURAL:(SN0241963);MESH:(6441085);PUBCHEM:(6440426 6441085 155328);LOTUS:(Q105177359 Q97118880 Q104250005);PUBMED:(null) 271581254 316.155 639 10.649 731130799834793816 731117868355053670 7738 +1 1 0.647 0.647 -92.801 1.000 1.000 100.648 C13H12O2 [M + H]+ C13H13O2+ CDEZLOZEYARDRP InChI=1S/C13H12O2/c1-2-3-4-5-6-11-7-8-12-13(9-11)15-10-14-12/h1,5-9H,3-4,10H2 5-[(E)-hex-1-en-5-ynyl]-1,3-benzodioxole C#CCCC=CC1=CC2=C(C=C1)OCO2 3.508 10976493 PUBCHEM:(10976493) 2 201.091 639 10.649 731130841383569561 731117868392802410 7739 +1 1 0.562 0.562 -166.827 1.000 1.000 94.072 C25H40O6 [M + H]+ C25H41O6+ RTCUUMVKHRPOER InChI=1S/C25H40O6/c26-18-10-6-3-1-2-4-8-12-22(13-9-5-7-11-19-27)31-25(30)17-15-21-14-16-23(28)24(29)20-21/h14-17,20,22,26-29H,1-13,18-19H2 1,16-dihydroxyhexadecan-7-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate C1=CC(=C(C=C1C=CC(=O)OC(CCCCCCCCCO)CCCCCCO)O)O 6.221 21626426;163189173;162920177;73813187 COCONUT:(CNP0189582);SUPERNATURAL:(SN0334584);PUBCHEM:(21626426 163189173 162920177 73813187);LOTUS:(Q105245073) 271581186 437.291 639 10.650 731130805295777657 731117868430551150 7740 +1 1 0.084 0.084 -468.305 0.999 0.263 19.875 C36H42N2O6 [M + Na]+ C36H42N2NaO6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 621.294 639 10.652 731130846890690747 731117868468299890 7741 +1 2 0.013 0.013 -407.101 0.279 0.170 11.732 C19H29N5O8 [M + H]+ C19H30N5O8+ NQGOBNQXXLNVKX InChI=1S/C19H29N5O8/c1-3-5-7-28-18(26)30-9-13(10-31-19(27)29-8-6-4-2)32-12-24-11-21-14-15(24)22-17(20)23-16(14)25/h11,13H,3-10,12H2,1-2H3,(H3,20,22,23,25) [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate CCCCOC(=O)OCC(COC(=O)OCCCC)OCN1C=NC2=C1N=C(NC2=O)N 1.900 136456397 PUBCHEM:(136456397) 2 456.208 639 10.652 731130805862008709 731117868506048630 7742 +1 1 0.346 0.458 -230.528 1.000 0.428 12.791 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.278 639 10.654 731130807103522715 731117868585740414 7744 +1 1 0.572 0.572 -169.691 1.000 1.000 109.549 C20H30N2O3 [M + H]+ C20H31N2O3+ KFQLDJVJXAXURM InChI=1S/C20H30N2O3/c1-5-21(6-2)11-12-22(14-16(3)4)20(23)10-8-17-7-9-18-19(13-17)25-15-24-18/h7-10,13,16H,5-6,11-12,14-15H2,1-4H3 (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide CCN(CC)CCN(CC(C)C)C(=O)C=CC1=CC2=C(C=C1)OCO2 3.658 52631032;75887384 PUBCHEM:(52631032 75887384) 2 347.233 639 10.654 731130808290510758 731117868665432198 7746 +1 1 0.427 0.427 -200.302 1.000 0.512 92.542 C36H40N2O6 [M + H]+ C36H41N2O6+ QFSZYBIYCZLMMS InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2 Pipercyclobutanamide B C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 5.600 15508395;162927966;162927967;131751972 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197790);HMDB:(HMDB0036361);CHEBI:(191772);SUPERNATURAL:(SN0304174);MESH:(15508395);FooDB:(FDB015236);PUBCHEM:(15508395 162927966 162927967 131751972);LOTUS:(Q105219749);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 597.296 639 10.654 731130857812658442 731117868547991674 7743 +1 1 0.851 0.851 -86.376 1.000 1.000 130.458 C24H32O7 [M - H2O + H]+ C24H31O6+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 415.212 639 10.654 731130883414690284 731117868623489154 7745 +1 1 0.671 0.671 -161.117 1.000 1.000 219.509 C22H26O4 [M + H]+ C22H27O4+ GRJMIMFTPGNXIC InChI=1S/C22H26O4/c1-13-9-16-11-20(25-5)21(26-6)12-17(16)22(14(13)2)15-7-8-18(23-3)19(10-15)24-4/h7-12,14,22H,1-6H3 (-)-Cyclogalgravin CC1C(C2=CC(=C(C=C2C=C1C)OC)OC)C3=CC(=C(C=C3)OC)OC 4.600 21722960;162966989;12305410;12305411 COCONUT:(CNP0238419);SUPERNATURAL:(SN0113361);PUBCHEM:(21722960 162966989 12305410 12305411);LOTUS:(Q105016093);KNAPSACK:(GRJMIMFTPGNXIC-UHFFFAOYSA-N) 271581202 355.191 639 10.654 731130818285537289 731117868707375242 7747 +1 1 0.851 0.851 -68.610 1.000 0.989 83.391 C24H32O7 [M + H]+ C24H33O7+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 433.223 639 10.656 731130810811287506 731117868740929678 7748 +1 1 0.058 0.058 -284.057 1.000 0.981 115.897 C18H18NO3 [M + H]+ C18H19NO3+ UEWXYQMNUUVSGR InChI=1S/C18H18NO3/c1-17(2)10-11(18(3,4)19(17)22)9-14-15(20)12-7-5-6-8-13(12)16(14)21/h5-10H,1-4H3 2-((1-Oxyl-2,2,5,5-tetramethyl-3-pyrrolin-3-yl)methenyl)indane-1,3-dione CC1(C=C(C(N1[O])(C)C)C=C2C(=O)C3=CC=CC=C3C2=O)C 2.300 130215 MESH:(130215);PUBCHEM:(130215);DSSTox:(DTXSID80154434);PUBMED:(null) 137438953542 297.137 639 10.656 731130853895178449 731117868782872722 7749 +1 1 0.076 0.076 -289.802 1.000 0.995 69.840 C15H17NO2 [M + H]+ C15H18NO2+ IXTLNSYWWDKHPQ InChI=1S/C15H17NO2/c17-14-10-11-15(18)16(14)12-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,7-8,10-11H,2,5-6,9,12H2 N-(5-phenylpentyl)maleimide C1=CC=C(C=C1)CCCCCN2C(=O)C=CC2=O 2.700 6539157 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(6539157);PUBMED:(null) 16777282 244.134 639 10.658 731130811599816691 731117868820621462 7750 +1 1 0.327 0.327 -142.438 1.000 1.000 222.243 C13H16O4 [M + H]+ C13H17O4+ OMWVNQFGCGNZHE InChI=1S/C13H16O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6H,7H2,1-4H3 2,2-Dimethyl-6,7-Dimethoxy-4-Chromanone CC1(CC(=O)C2=CC(=C(C=C2O1)OC)OC)C 1.900 103373 COCONUT:(CNP0248611);NORMAN:(NS00035870);SUPERNATURAL:(SN0269840);PUBCHEM:(103373);DSSTox:(DTXSID0070312);LOTUS:(Q77384846);PUBMED:(null) 137710796866 237.112 640 10.658 731130861860161883 731117868862564506 7751 +1 1 0.037 0.037 -317.445 1.000 0.990 18.561 C18H23NO3 [M + Na]+ C18H23NNaO3+ RMLXCDMTGWSEOU InChI=1S/C18H23NO3/c1-20-16-8-9-18(22-3)14(12-16)10-11-19-13-15-6-4-5-7-17(15)21-2/h4-9,12,19H,10-11,13H2,1-3H3 2,5-Dimethoxy-N-((2-methoxyphenyl)methyl)benzeneethanamine COC1=CC(=C(C=C1)OC)CCNCC2=CC=CC=C2OC 3.200 39424372 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00017236);HMDB:(HMDB0245707);BloodExposome:(39424372);CHEBI:(191069);PUBCHEM:(39424372);DSSTox:(DTXSID201014187) 137460187178 324.158 640 10.659 731130883259501026 731117868900313246 7752 +1 1 0.040 0.040 -191.344 1.000 1.000 104.401 C24H32O7 [M + Na]+ C24H32NaO7+ VZLHZNIVEXBYGF InChI=1S/C24H32O7/c1-19(15-26)7-4-9-23(17-30-20(2)28)11-6-12-24(18-31-21(3)29)10-5-8-22(16-27)13-14-25/h7,10-11,13-16H,4-6,8-9,12,17-18H2,1-3H3 6-[(acetyloxy)methyl]-10-formyl-2-(4-methyl-5-oxopent-3-en-1-yl)-12-oxododeca-2,6,10-trien-1-yl acetate CC(=CCCC(=CCCC(=CCCC(=CC=O)C=O)COC(=O)C)COC(=O)C)C=O 2.700 163053725 COCONUT:(CNP0338710);SUPERNATURAL:(SN0404272);PUBCHEM:(163053725);LOTUS:(Q105299825 Q105299826) 271581186 455.205 640 10.660 731131322294081235 731117868938061986 7753 +1 1 0.875 0.875 -53.668 1.000 1.000 165.032 C18H21NO3 [M + H]+ C18H22NO3+ QMHSMOQSFBNISQ InChI=1S/C18H21NO3/c20-18(19-11-5-2-6-12-19)8-4-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1,3-4,7,9-10,13H,2,5-6,8,11-12,14H2 6-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hexa-3,5-dien-1-one C1CCN(CC1)C(=O)CC=CC=CC2=CC3=C(C=C2)OCO3 3.300 162915249 COCONUT:(CNP0184400);SUPERNATURAL:(SN0309294);PUBCHEM:(162915249) 3145730 300.160 640 10.660 731130900162546385 731117869030336678 7754 +1 1 0.985 0.985 -41.355 1.000 0.999 104.344 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.145 640 10.661 731130823884933162 731117869080668330 7756 +1 1 0.211 0.211 -112.293 1.000 0.997 55.940 C14H10O3 [M + H]+ C14H11O3+ IUUKYTCQAFDOQB InChI=1S/C14H10O3/c15-8-11-3-1-2-4-12(11)10-5-6-13-14(7-10)17-9-16-13/h1-8H,9H2 2-(1,3-Benzodioxole-5-yl)benzaldehyde C1OC2=C(O1)C=C(C=C2)C3=CC=CC=C3C=O 2.800 101571010 PUBCHEM:(101571010) 2 227.071 640 10.661 731130858890594593 731117869126805678 7757 +1 1 0.030 0.067 -351.997 1.000 0.509 66.217 C35H38N2O6 [M + H]+ C35H39N2O6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 583.281 640 10.661 731130867858016632 731117869164554418 7758 +1 1 0.026 0.026 -290.733 0.999 0.997 47.747 C17H25NO2 [M + H]+ C17H26NO2+ BHHBIFKHVGSQFJ InChI=1S/C17H25NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18-17(2,3)20/h4-9,12-15,20H,10-11H2,1-3H3,(H,18,19) N-(2-hydroxypropan-2-yl)tetradeca-2,4,8,10,12-pentaenamide CC=CC=CC=CCCC=CC=CC(=O)NC(C)(C)O 3.600 5318129;78385046 COCONUT:(CNP0286291);SUPERNATURAL:(SN0025470);PUBCHEM:(5318129 78385046);LOTUS:(Q104935947);PUBMED:(null) 271581250 276.196 640 10.662 731130825231304758 731117869281994942 7761 +1 4 0.058 0.058 -199.026 0.038 0.045 4.064 C13H21F3O4 [M + Na]+ C13H21F3NaO4+ MDJKGNNWQBWGDB InChI=1S/C13H21F3O4/c1-3-5-7-19-11(17)10(9-13(14,15)16)12(18)20-8-6-4-2/h10H,3-9H2,1-2H3 Dibutyl 2-(2,2,2-trifluoroethyl)propanedioate CCCCOC(=O)C(CC(F)(F)F)C(=O)OCCCC 4.100 88965507 PUBCHEM:(88965507) 2 321.130 640 10.663 731130859452631343 731117869361686726 7763 +1 1 -Infinity -Infinity -566.504 1.000 1.000 126.966 C13H20N3O5 [M + H]+ C13H21N3O5+ YYRAZYXQKFCQSH InChI=1S/C13H20N3O5/c1-5(14)10(18)15-6(2)11(19)16-13(12(20)21)4-9(17)7-3-8(7)13/h3,5-9,17H,4,14H2,1-2H3,(H,15,18)(H,16,19)(H,20,21) CC(C(=O)NC(C)C(=O)NC1(CC(C2C1[CH]2)O)C(=O)O)N -3.900 58403704 PUBCHEM:(58403704) 2 299.148 640 10.663 731130890276571716 731117869323937986 7762 +1 2 0.080 0.080 -229.037 0.098 0.022 93.685 C18H19NO3 [M + Na]+ C18H19NNaO3+ ZLIVOFMPDUIULQ InChI=1S/C18H19NO3/c1-14(19(21)15(2)20)11-12-16-7-6-10-18(13-16)22-17-8-4-3-5-9-17/h3-14,21H,1-2H3 N-hydroxy-N-[4-(3-phenoxyphenyl)but-3-en-2-yl]acetamide CC(C=CC1=CC(=CC=C1)OC2=CC=CC=C2)N(C(=O)C)O 3.300 6439376;131793 PUBCHEMANNOTATIONBIO:(null);MESH:(6439376);PUBCHEM:(6439376 131793);PUBMED:(null) 16777286 320.126 640 10.663 731130827861133378 731117869403629770 7764 +1 1 0.304 0.352 -192.307 1.000 1.000 180.879 C26H24O5 [M + H]+ C26H25O5+ SZMNSBLIYLNLAV InChI=1S/C26H24O5/c1-16-5-6-17(2)19(11-16)15-30-21-9-10-22-24(14-21)31-25(26(22)27)12-18-7-8-20(28-3)13-23(18)29-4/h5-14H,15H2,1-4H3 2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-one CC1=CC(=C(C=C1)C)COC2=CC3=C(C=C2)C(=O)C(=CC4=C(C=C(C=C4)OC)OC)O3 5.700 1763165;3701326 COCONUT:(CNP0380463);SUPERNATURAL:(SN0359485);PUBCHEM:(1763165 3701326) 3145730 417.170 640 10.664 731130843849820335 731117869441378510 7765 +1 1 0.038 0.038 -201.918 0.994 0.995 30.837 C7H15N3O3 [M + K]+ C7H15KN3O3+ FRZFOXQKAAQUDE InChI=1S/C7H15N3O3/c1-3-5-8-6(11)9-10-7(12)13-4-2/h3-5H2,1-2H3,(H,10,12)(H2,8,9,11) N-[(propylcarbamoyl)amino]ethoxyformamide CCCNC(=O)NNC(=O)OCC 0.500 2755204 COCONUT:(CNP0027764);PUBCHEM:(2755204) 2097154 228.074 640 10.664 731130848119621830 731117869483321554 7766 +1 1 0.904 0.904 -72.903 1.000 1.000 234.647 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 640 10.666 731130857896544533 731117869521070294 7767 +1 1 0.017 0.047 -721.472 1.000 0.769 52.442 C31H36N2O8 [M + H]+ C31H37N2O8+ ULKKVMYTACUXQA InChI=1S/C31H36N2O8/c1-37-24-12-16(13-25(38-2)29(24)39-3)30(35)41-28-23(34)11-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28)31(36)40-4/h5-8,12-13,17,20,22-23,26,28,32,34H,9-11,14-15H2,1-4H3 methyl 17-hydroxy-18-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC(=CC(=C1OC)OC)C(=O)OC2C(CC3CN4CCC5=C(C4CC3C2C(=O)OC)NC6=CC=CC=C56)O 3.851 97043792;97043793;97043795;97043796;251565;3912587 COCONUT:(CNP0323259);SUPERNATURAL:(SN0373544);PUBCHEM:(97043792 97043793 97043795 97043796 251565 3912587);PUBMED:(null) 3145794 565.255 640 10.666 731130869053393283 731117869558819034 7768 +1 1 0.358 0.369 -103.799 1.000 1.000 180.751 C12H16O4 [M + H]+ C12H17O4+ SECZTMWPGCQOKC InChI=1S/C12H16O4/c1-6-8-9(13-2)7-10(14-3)12(16-5)11(8)15-4/h6-7H,1H2,2-5H3 2-ethenyl-1,3,4,5-tetramethoxybenzene COC1=CC(=C(C(=C1C=C)OC)OC)OC 2.600 614276 COCONUT:(CNP0257823);SUPERNATURAL:(SN0343000);PUBCHEM:(614276);LOTUS:(Q105251024) 271581186 225.113 640 10.666 731130904386210536 731117869600762078 7769 +1 1 0.347 0.347 -105.172 1.000 1.000 97.249 C18H37NO3 [M + H]+ C18H38NO3+ CQKNELOTFUSOTP InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3 2-aminooctadec-8-ene-1,3,4-triol CCCCCCCCCC=CCCCC(C(C(CO)N)O)O 3.700 86290044;101214579;14757418;14757419;102209901;102397042;162844097;162844098;162844099;146037295;91819912;25203815;164188806;11174511;57184518;71356533 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038057);BloodExposome:(14757418);LIPIDMAPS:(LMSP01030002 LMSP01080009);SUPERNATURAL:(SN0052832);MESH:(14757418);FooDB:(FDB017268);PUBCHEM:(86290044 101214579 14757418 14757419 102209901 102397042 162844097 162844098 162844099 146037295 91819912 25203815 164188806 11174511 57184518 71356533);COCONUT:(CNP0104894);METACYC:(Lysophosphatidylglycerols Protein-phospho-fructosamines F-actin-L-methionine-47 L-mannose 1-Benzopyrans Chelate-Complexes D-galactose-1-phosphate CPD-17589 3-Oxoacyl-CoAs 16S-rRNA-2-O-methylcytidine1409 Adenine57-Adenine58-tRNAs IS30-Insertion-Sequences Electron-Acceptors Diacyl-sn-Glycerols L-PHOSPHATIDATE DS-Oligoribonucleotides CPD-8190 C-terminal-32-aminoacid-Peptides CPD-10693 CPD-22221 Aliphatic-S-hydroxynitriles 3-Oxosteroids Phytosphingosines CPD-19472 Soyasapogenol-B-glycosides CPD-17588 2-5-Diketopiperazines 21S-rRNA-uridine-2819 Lysophosphatidylcholines-18-1 Glyco-CT-Superclass-S12 tRNAs-Hypoxanthines Modified-Menaquinols CPD-15975);CHEBI:(20386 157607 178695 83175 177557);DSSTox:(DTXSID40649078 DTXSID70780665);LOTUS:(Q27109294);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140449417326 316.285 640 10.668 731130854469798119 731117869676259558 7771 +1 1 0.164 0.164 -89.803 1.000 1.000 253.978 C15H24O2 [M - H2O + H]+ C15H23O+ PSJVMHPTSMKIJY InChI=1S/C15H24O2/c1-10-4-5-14-13(10)8-12(11(2)9-16)6-7-15(14,3)17/h4,12-14,16-17H,2,5-9H2,1,3H3 Libocedrine C CC1=CCC2C1CC(CCC2(C)O)C(=C)CO 2.200 74071281;23626330 COCONUT:(CNP0134757);TeroMol:(TKC035306);SUPERNATURAL:(SN0293945);PUBCHEM:(74071281 23626330);LOTUS:(Q105214218) 279969794 219.175 640 10.668 731130870131329444 731117869638510818 7770 +1 1 0.065 0.065 -409.558 1.000 1.000 70.293 C31H44N2O4 [M + H]+ C31H45N2O4+ IQEDQEFKHVXVLW InChI=1S/C31H44N2O4/c1-4-5-6-7-9-12-25-26(31(35)33-17-10-8-11-18-33)15-14-24(29(25)30(34)32-20-22(2)3)23-13-16-27-28(19-23)37-21-36-27/h9,12-16,19,22,24-26,29H,4-8,10-11,17-18,20-21H2,1-3H3,(H,32,34) 2-(2H-1,3-benzodioxol-5-yl)-6-(hept-1-en-1-yl)-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide CCCCCC=CC1C(C=CC(C1C(=O)NCC(C)C)C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4 6.500 163021957;11272161;72778320 COCONUT:(CNP0298675);SUPERNATURAL:(SN0152311);PUBCHEM:(163021957 11272161 72778320);LOTUS:(Q105117748 Q105117749) 271581186 509.338 640 10.669 731130855304464618 731117869714008298 7772 +1 1 0.019 0.019 -614.480 1.000 0.810 49.839 C31H36N2O8 [M + Na]+ C31H36N2NaO8+ ZNQPELKAXXCDQN InChI=1S/C31H36N2O8/c1-17(34)33-22-10-8-19-14-27(38-4)30(40-6)31(41-7)28(19)20-9-11-23(24(35)15-21(20)22)32-16-18-12-25(36-2)29(39-5)26(13-18)37-3/h9,11-15,22H,8,10,16H2,1-7H3,(H,32,35)(H,33,34) N-(3,4,5-trimethoxy-13-oxo-14-{[(3,4,5-trimethoxyphenyl)methyl]amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl)acetamide CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCC4=CC(=C(C(=C4)OC)OC)OC)OC)OC)OC 3.863 6567859;5211213;1747472 COCONUT:(CNP0125922);SUPERNATURAL:(SN0475350);PUBCHEM:(6567859 5211213 1747472) 3145730 587.237 640 10.669 731130861239404866 731117869751757038 7773 +1 1 0.129 0.129 -423.624 1.000 1.000 93.471 C30H34N2O6 [M + H]+ C30H35N2O6+ INAINLMJFHZGIO InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33) 4-(2-((4-Butylphenoxy)acetyl)carbohydrazonoyl)-2-ethoxyphenyl 4-ethoxybenzoate CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC 6.800 75088220;92217373;45055303 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(75088220 92217373 45055303) 67108866 519.250 640 10.669 731130925198347201 731117869793700082 7774 +1 1 0.108 0.108 -510.202 1.000 0.986 44.482 C29H30N2O5 [M + Na]+ C29H30N2NaO5+ XMNDUVZDZIQHTG InChI=1S/C29H30N2O5/c1-19-17-23(36-18-20-7-5-4-6-8-20)13-14-24(19)27(33)25-26(21-9-11-22(32)12-10-21)31(16-15-30(2)3)29(35)28(25)34/h4-14,17,26,32-33H,15-16,18H2,1-3H3 (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN(C)C)C4=CC=C(C=C4)O)O 4.500 4679937;6184079;5777356;40909703;40909705;3266496;98324479;98324481 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4679937 6184079 5777356 40909703 40909705 3266496 98324479 98324481) 67108866 509.205 640 10.674 731130938120997880 731117869831448822 7775 +1 1 0.230 0.230 -113.160 1.000 0.500 201.400 C23H28O7 [M + H3N + H]+ C23H32NO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 434.218 641 10.675 731130893208390258 731117869873391866 7776 +1 1 0.359 0.359 -120.378 1.000 1.000 53.155 C23H28O7 [M + Na]+ C23H28NaO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 439.173 641 10.675 731130861008718135 731117869911140606 7777 +1 1 0.069 0.069 -423.860 1.000 1.000 43.628 C29H30N2O5 [M + H]+ C29H31N2O5+ VAZXOAQKSHWHQJ InChI=1S/C29H30N2O5/c1-20(2)24-13-10-21(3)16-26(24)35-19-28(32)31-30-18-23-11-14-25(27(17-23)34-4)36-29(33)15-12-22-8-6-5-7-9-22/h5-18,20H,19H2,1-4H3,(H,31,32) [2-Methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate CC1=CC(=C(C=C1)C(C)C)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C=CC3=CC=CC=C3)OC 6.200 4201043;9652877;6034953 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4201043 9652877 6034953) 67108866 487.223 641 10.677 731130861402982733 731117869965666562 7778 +1 1 0.202 0.202 -221.404 1.000 0.851 12.198 C26H28O8 [M + H]+ C26H29O8+ BJPFPZPVPIZCAE InChI=1S/C26H28O8/c1-13(27)32-12-21-16-6-17-8-22(30-4)25(34-15(3)29)11-20(17)26(21)19-10-23(31-5)24(33-14(2)28)9-18(19)7-16/h8-11,16,21,26H,6-7,12H2,1-5H3 [4,13-bis(acetyloxy)-5,14-dimethoxytetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]methyl acetate CC(=O)OCC1C2CC3=CC(=C(C=C3C1C4=CC(=C(C=C4C2)OC(=O)C)OC)OC(=O)C)OC 3.600 102421884;162886983 COCONUT:(CNP0153558);SUPERNATURAL:(SN0027365);PUBCHEM:(102421884 162886983);LOTUS:(Q104937224) 271581186 469.184 641 10.678 731130863718238571 731117870003415302 7779 +1 1 0.802 0.927 -43.624 1.000 1.000 158.408 C18H23NO3 [M + H]+ C18H24NO3+ MRUXVACSRPRMSN InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20) 7-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide CC(C)CNC(=O)C=CCCC=CC1=CC2=C(C=C1)OCO2 4.020 15596445;73198836 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0401321);HMDB:(HMDB0032654);CHEBI:(141546);SUPERNATURAL:(SN0233708);FooDB:(FDB010604);PUBCHEM:(15596445 73198836);DSSTox:(DTXSID901318594);LOTUS:(Q76506752);PUBCHEMANNOTATIONDRUG:(null) 138297737258 302.176 641 10.679 731130895225850511 731117870057941258 7780 +1 1 0.145 0.145 -259.333 1.000 1.000 145.597 C32H34N2O6 [M + H]+ C32H35N2O6+ DEWJJPMPIRTPPW InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)24(30(25)32(36)34-15-3-4-16-34)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2 Chabamide F C1CCN(C1)C(=O)C2C=CC(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7 4.500 102480093;162985899;162985900 COCONUT:(CNP0258401);SUPERNATURAL:(SN0063925);PUBCHEM:(102480093 162985899 162985900);LOTUS:(Q104977576) 271581186 543.250 641 10.681 731130971755122061 731117870179576086 7783 +1 1 0.243 0.243 -256.326 1.000 1.000 230.178 C23H28O5 [M + H]+ C23H29O5+ VWLNRZMXUGHWIP InChI=1S/C23H28O5/c1-6-15-9-17(11-20(24-4)23(15)25-5)22-14(3)13(2)21(28-22)16-7-8-18-19(10-16)27-12-26-18/h7-11,13-14,21-22H,6,12H2,1-5H3 5-[5-(3-ethyl-4,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole CCC1=C(C(=CC(=C1)C2C(C(C(O2)C3=CC4=C(C=C3)OCO4)C)C)OC)OC 5.100 162865557;162865558 COCONUT:(CNP0128966);SUPERNATURAL:(SN0401983);PUBCHEM:(162865557 162865558) 3145730 385.202 641 10.682 731130885566368247 731117870217324826 7784 +1 1 0.531 0.531 -295.866 1.000 0.996 68.160 C25H34O8 [M - H2O + H]+ C25H33O7+ BNOJRDCSTNIEHV InChI=1S/C25H34O8/c1-9-33-25(15-10-17(28-4)23(31-7)18(11-15)29-5)14(3)13(2)21(26)16-12-19(30-6)24(32-8)22(27)20(16)25/h10-14,21,26-27H,9H2,1-8H3 4-ethoxy-6,7-dimethoxy-2,3-dimethyl-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-1,5-diol CCOC1(C(C(C(C2=CC(=C(C(=C21)O)OC)OC)O)C)C)C3=CC(=C(C(=C3)OC)OC)OC 3.500 162939351;162939352;162939353 COCONUT:(CNP0209603);SUPERNATURAL:(SN0030426);PUBCHEM:(162939351 162939352 162939353);LOTUS:(Q104938940 Q104938939) 271581186 445.223 641 10.682 731130906265258740 731117870263462174 7785 +1 1 -Infinity -Infinity -200.573 0.990 0.914 157.237 C21H31O5 [M + Na]+ C21H31NaO5+ XGURZUQENBJRLH InChI=1S/C21H31O5/c1-6-17(22-11-1)16-18(7-2-12-23-18)20(9-4-14-25-20)21(10-5-15-26-21)19(17)8-3-13-24-19/h16H,1-15H2 C1CC2([CH]C3(CCCO3)C4(CCCO4)C5(C26CCCO6)CCCO5)OC1 1.500 100954606;100954608;100954628 PUBCHEM:(100954606 100954608 100954628) 2 386.205 641 10.682 731134822243662127 731117870301210914 7786 +1 1 0.553 0.553 -153.069 1.000 1.000 156.839 C13H21NO [M + H]+ C13H22NO+ HKEBZICUKLQKGY InChI=1S/C13H21NO/c1-11-7-3-4-8-12(11)13(15)14-9-5-2-6-10-14/h3-4,11-12H,2,5-10H2,1H3 1-((6-Methyl-3-cyclohexen-1-yl)carbonyl)piperidine CC1CC=CCC1C(=O)N2CCCCC2 2.500 3055356 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3055356);DSSTox:(DTXSID50993074) 137506062338 208.170 641 10.682 731130862552222055 731117870347348262 7787 +1 1 0.042 0.042 -190.275 1.000 0.861 53.948 C18H17NO3 [M + H]+ C18H18NO3+ CIIUSKHECPKUNO InChI=1S/C18H17NO3/c20-17(14-6-2-1-3-7-14)15-8-10-16(11-9-15)22-18(21)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2 4-Benzoylphenyl 1-pyrrolidinecarboxylate C1CCN(C1)C(=O)OC2=CC=C(C=C2)C(=O)C3=CC=CC=C3 3.500 978008 PUBCHEM:(978008);PUBMED:(null) 66 296.129 641 10.684 731130871418980777 731117870460594482 7790 +1 1 0.018 0.018 -270.674 0.929 0.992 30.978 C18H33N5O9 [M + Na]+ C18H33N5NaO9+ BNPBSAZLKVZYEB InChI=1S/C18H33N5O9/c1-4-8(2)13(19)16(29)23-14(9(3)26)17(30)20-5-12(27)21-10(6-24)15(28)22-11(7-25)18(31)32/h8-11,13-14,24-26H,4-7,19H2,1-3H3,(H,20,30)(H,21,27)(H,22,28)(H,23,29)(H,31,32) H-DL-xiIle-aThr-Gly-Ser-Ser-OH CCC(C)C(C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CO)C(=O)O)N -5.800 87619604;87619606 PUBCHEM:(87619604 87619606) 2 486.219 641 10.684 731130888850508334 731117870498343222 7791 +1 1 0.054 0.054 -289.140 1.000 1.000 82.848 C25H34O8 [M + Na]+ C25H34NaO8+ BNOJRDCSTNIEHV InChI=1S/C25H34O8/c1-9-33-25(15-10-17(28-4)23(31-7)18(11-15)29-5)14(3)13(2)21(26)16-12-19(30-6)24(32-8)22(27)20(16)25/h10-14,21,26-27H,9H2,1-8H3 4-ethoxy-6,7-dimethoxy-2,3-dimethyl-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-1,5-diol CCOC1(C(C(C(C2=CC(=C(C(=C21)O)OC)OC)O)C)C)C3=CC(=C(C(=C3)OC)OC)OC 3.500 162939351;162939352;162939353 COCONUT:(CNP0209603);SUPERNATURAL:(SN0030426);PUBCHEM:(162939351 162939352 162939353);LOTUS:(Q104938940 Q104938939) 271581186 485.215 641 10.684 731131023852572389 731117870536091962 7792 +1 1 0.088 0.088 -243.067 1.000 0.978 23.171 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ HXWKOZXSDVTPBD InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36) Benzoic acid, 2,2'-((1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl)diimino)bis-, bis(1,1-dimethylethyl) ester CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C 7.000 3063814 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3063814);DSSTox:(DTXSID70144081) 137506062338 565.232 641 10.685 731130888342997517 731117870569646398 7793 +1 1 0.046 0.046 -475.464 0.565 0.999 78.319 C15H27NO5 [M + H]+ C15H28NO5+ PSEYSJWUEGNDLI InChI=1S/C15H27NO5/c1-12(2,3)20-11(19)16-15(10(17)18)8-13(4,5)21-14(6,7)9-15/h8-9H2,1-7H3,(H,16,19)(H,17,18) 4-{[(Tert-butoxy)carbonyl]amino}-2,2,6,6-tetramethyloxane-4-carboxylic acid CC1(CC(CC(O1)(C)C)(C(=O)O)NC(=O)OC(C)(C)C)C 2.000 137951560 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(137951560) 67108866 302.196 641 10.685 731130896412838568 731117870607395138 7794 +1 1 0.088 0.088 -411.140 0.999 0.844 58.919 C27H41NO8 [M + H]+ C27H42NO8+ PJKVJJDQXZARCA InChI=1S/C27H41NO8/c1-16(8-11-23-25(31)27(15-33-27)14-26(6,32)36-23)7-10-22-17(2)13-21(19(4)35-22)28-24(30)12-9-18(3)34-20(5)29/h7-9,11-12,17-19,21-23,25,31-32H,10,13-15H2,1-6H3,(H,28,30) Fr901464 CC1CC(C(OC1CC=C(C)C=CC2C(C3(CC(O2)(C)O)CO3)O)C)NC(=O)C=CC(C)OC(=O)C 2.000 102506433;162422455;9957888;163296936;135024500;118101148;118101154;118101156;102440785;144849137;144849139;162927980;162927981;162927982;59089634;6448738;89992197;159326580;73046410;123507487;11081730;10553647;59552194;10874852;91014257;91252995;11663448;138107119;143773348 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197810);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(65915);LIPIDMAPS:(LMFA08020177);SUPERNATURAL:(SN0287051);MESH:(6448738 9957888 10553647 73046410 162422455 163296936);PUBCHEM:(102506433 162422455 9957888 163296936 135024500 118101148 118101154 118101156 102440785 144849137 144849139 162927980 162927981 162927982 59089634 6448738 89992197 159326580 73046410 123507487 11081730 10553647 59552194 10874852 91014257 91252995 11663448 138107119 143773348);DSSTox:(DTXSID801098397);LOTUS:(Q27134411 Q105210025);PUBMED:(null) 139941904486 508.291 641 10.685 731130891555834458 731117870649338182 7795 +1 1 0.473 0.473 -175.054 1.000 0.980 160.448 C20H27NO2 [M + H]+ C20H28NO2+ SNXWLZUUKLADHX InChI=1S/C20H27NO2/c1-3-7-17(16-18-8-11-19(23-2)12-9-18)10-13-20(22)21-14-5-4-6-15-21/h8-13,16H,3-7,14-15H2,1-2H3 (E,4E)-4-[(4-methoxyphenyl)methylidene]-1-piperidin-1-ylhept-2-en-1-one CCCC(=CC1=CC=C(C=C1)OC)C=CC(=O)N2CCCCC2 4.900 73153096;11956972 PUBCHEM:(73153096 11956972);PUBMED:(null) 66 314.212 641 10.688 731130946069204029 731117870766778706 7798 +1 1 0.077 0.077 -403.478 1.000 0.999 90.953 C35H43N3O7 [M + H]+ C35H44N3O7+ HSXYVWHEMSHBBB InChI=1S/C35H43N3O7/c1-41-18-5-17-37-32-21-31(13-9-26(32)10-16-34(37)39)45-25-29-22-36-23-35(40)38(29)28-11-14-30(15-12-28)44-20-6-19-43-24-27-7-3-4-8-33(27)42-2/h3-4,7-9,11-15,21,29,36H,5-6,10,16-20,22-25H2,1-2H3 COCCCN1C(=O)CCC2=C1C=C(C=C2)OCC3CNCC(=O)N3C4=CC=C(C=C4)OCCCOCC5=CC=CC=C5OC 3.600 11204336;11456311 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11204336 11456311);PUBMED:(null) 16777282 618.318 641 10.689 731131098007867687 731117870804527446 7799 +1 1 0.189 0.189 -252.473 1.000 1.000 199.874 C22H25NO5 [M + H]+ C22H26NO5+ DHQHNFVOEHATPH InChI=1S/C22H25NO5/c1-2-25-17-7-3-5-9-19(17)27-16-11-13-23(14-12-16)22(24)21-15-26-18-8-4-6-10-20(18)28-21/h3-10,16,21H,2,11-15H2,1H3 2,3-Dihydro-1,4-benzodioxin-3-yl-[4-(2-ethoxyphenoxy)piperidin-1-yl]methanone CCOC1=CC=CC=C1OC2CCN(CC2)C(=O)C3COC4=CC=CC=C4O3 3.800 56041560 PUBCHEM:(56041560) 2 384.181 641 10.690 731130960086568113 731117870892607838 7801 +1 1 0.684 0.684 -173.084 1.000 1.000 90.535 C16H17NO4 [M + H]+ C16H18NO4+ WUIWHWLEHLXJEI InChI=1S/C16H17NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h3,5-7,9-10H,2,4,8,11H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-(1,2,3,4-tetrahydropyridin-1-yl)prop-2-en-1-one COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCC=C3 2.400 162788466 COCONUT:(CNP0000294);SUPERNATURAL:(SN0420258);PUBCHEM:(162788466);LOTUS:(Q105313081) 271581186 288.124 641 10.690 731130914003749729 731117870934550882 7802 +1 1 0.064 0.116 -295.111 1.000 0.994 119.775 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.260 642 10.693 731131159454421644 731117871018436970 7804 +1 1 0.717 0.915 -19.272 1.000 0.500 188.257 C23H30O7 [M + H]+ C23H31O7+ BJMZZPKIBSAQBA InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3 Rel-(7R8S7'S8'S)-4'-Hydroxy-3453'5'-Pentamethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 102520995;14352166;14352167;162936778;76335614;24796592 COCONUT:(CNP0206961);SUPERNATURAL:(SN0027293);PUBCHEM:(102520995 14352166 14352167 162936778 76335614 24796592);LOTUS:(Q104937190 Q103816797 Q104937189 Q104937191);PUBMED:(null) 271581250 419.207 642 10.696 731130899906693822 731117871060380014 7805 +1 1 0.024 0.024 -345.647 0.753 0.006 47.918 C15H26N2O3 [M + Na]+ C15H26N2NaO3+ RYPHFFFUDQDRHY InChI=1S/C15H26N2O3/c1-2-3-9-12-16-15(20)17-13-10-7-5-4-6-8-11-14(18)19/h2-3,5,7-13H2,1H3,(H,18,19)(H2,16,17,20) 9-(3-n-Pentylureido)non-4-ynoic acid CCCCCNC(=O)NCCCCC#CCCC(=O)O 2.400 44235634 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44235634);PUBMED:(null) 16777282 305.184 642 10.697 731130907515161346 731117871140071798 7807 +1 1 0.016 0.016 -304.443 1.000 1.000 153.163 C19H21NO4 [M + H]+ C19H22NO4+ WXHXSAPVFKKPKD InChI=1S/C19H21NO4/c1-19(2,3)14-20-17(22-15-10-6-4-7-11-15)24-18(21)23-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3 [N-(2,2-dimethylpropyl)-C-phenoxycarbonimidoyl] phenyl carbonate CC(C)(C)CN=C(OC1=CC=CC=C1)OC(=O)OC2=CC=CC=C2 5.700 93482888 NORMAN:(NS00061056);PUBCHEM:(93482888) 262146 328.155 642 10.699 731130909658450730 731117871177820538 7808 +1 1 0.106 0.106 -422.198 1.000 1.000 80.690 C24H25NO4 [M + H]+ C24H26NO4+ PGZBSQFNTVASLO InChI=1S/C24H25NO4/c1-13-3-10-18-16(11-13)7-4-14(2)20(18)23(28)21-22(27)19(25-24(21)29)12-15-5-8-17(26)9-6-15/h3-9,12,14,16,18,20,26-27H,10-11H2,1-2H3,(H,25,29) (±)-Conipyrrolidone C CC1C=CC2CC(=CCC2C1C(=O)C3=C(C(=CC4=CC=C(C=C4)O)NC3=O)O)C 3.800 162814725;162814726;162814727;139591409;139591419 COCONUT:(CNP0072004);SUPERNATURAL:(SN0285149);PUBCHEM:(162814725 162814726 162814727 139591409 139591419);LOTUS:(Q105208806 Q105208805) 271581186 392.186 642 10.700 731130913101974358 731117871291066758 7811 +1 1 0.140 0.140 -391.550 0.999 1.000 15.745 C20H29NO4 [M + Na]+ C20H29NNaO4+ KISMDTOODVBCHO InChI=1S/C20H29NO4/c1-19(2)14-16(8-11-25-19)21-18(22)20(9-12-24-13-10-20)15-4-6-17(23-3)7-5-15/h4-7,16H,8-14H2,1-3H3,(H,21,22) N-(2,2-dimethyloxan-4-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide CC1(CC(CCO1)NC(=O)C2(CCOCC2)C3=CC=C(C=C3)OC)C 2.300 95792523;95792525;71691914 COCONUT:(CNP0399408);SUPERNATURAL:(SN0186722);PUBCHEM:(95792523 95792525 71691914) 3145730 370.199 642 10.700 731130898690345651 731117871366564238 7813 +1 1 0.134 0.134 -323.738 1.000 1.000 91.136 C20H29NO4 [M + H]+ C20H30NO4+ CWWGEJKQPHMAOY InChI=1S/C20H29NO4/c1-5-24-17(22)20(15-16-9-7-6-8-10-16)11-13-21(14-12-20)18(23)25-19(2,3)4/h6-10H,5,11-15H2,1-4H3 1-Tert-butyl 4-ethyl 4-benzylpiperidine-1,4-dicarboxylate CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)CC2=CC=CC=C2 3.600 16218271 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16218271);DSSTox:(DTXSID70584847) 137506062338 348.217 642 10.700 731130910446979893 731117871333009802 7812 +1 1 0.671 0.897 -46.326 1.000 0.329 76.175 C23H30O7 [M - H2O + H]+ C23H29O6+ BJMZZPKIBSAQBA InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3 Rel-(7R8S7'S8'S)-4'-Hydroxy-3453'5'-Pentamethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 102520995;14352166;14352167;162936778;76335614;24796592 COCONUT:(CNP0206961);SUPERNATURAL:(SN0027293);PUBCHEM:(102520995 14352166 14352167 162936778 76335614 24796592);LOTUS:(Q104937190 Q103816797 Q104937189 Q104937191);PUBMED:(null) 271581250 401.197 642 10.703 731130908354022157 731117871446256022 7815 +1 1 0.681 0.894 -55.009 1.000 1.000 233.047 C22H28O6 [M + H]+ C22H29O6+ AGYZMBXYRZJNNA InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3 4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C 4.000 163044947;163044948;76317427;131751451 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0326872);HMDB:(HMDB0033540);CHEBI:(175947);SUPERNATURAL:(SN0005371);FooDB:(FDB011600);PUBCHEM:(163044947 163044948 76317427 131751451);LOTUS:(Q104912107 Q110198717);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783850 389.197 642 10.703 731130947595930708 731117871488199066 7816 +1 2 0.329 0.453 -311.103 0.407 0.709 19.457 C22H22FN5O [M + Na]+ C22H22FN5NaO+ RTLKIIXPAMVIJX InChI=1S/C22H22FN5O/c1-27-19-8-3-2-7-17(19)25-21(27)13-28-9-10-29-14-20(28)22-24-12-18(26-22)15-5-4-6-16(23)11-15/h2-8,11-12,20H,9-10,13-14H2,1H3,(H,24,26) 2-({3-[4-(3-fluorophenyl)-1H-imidazol-2-yl]morpholin-4-yl}methyl)-1-methyl-1H-1,3-benzodiazole CN1C2=CC=CC=C2N=C1CN3CCOCC3C4=NC=C(N4)C5=CC(=CC=C5)F 2.400 71694225;78151230 COCONUT:(CNP0121698);SUPERNATURAL:(SN0334829);PUBCHEM:(71694225 78151230) 3145730 414.168 642 10.703 731130953438596233 731117871525947806 7817 +1 3 0.020 0.020 -196.365 0.026 0.028 6.649 C14H19N4O5P [M + K]+ C14H19KN4O5P+ JTIHVCZIINKVOJ InChI=1S/C14H19N4O5P/c1-9(3-12-5-15-8-18-12)16-6-13-11(7-23-24(20,21)22)4-17-10(2)14(13)19/h4-6,8,17,19H,3,7H2,1-2H3,(H,15,18)(H2,20,21,22) Phosphoric acid [4-[[[1-methyl-2-(1H-imidazole-4-yl)ethylidene]amino]methylene]-1,4-dihydro-5-hydroxy-6-methylpyridine-3-yl]methyl ester CC1=C(C(=CN=C(C)CC2=CN=CN2)C(=CN1)COP(=O)(O)O)O -2.100 101024772 PUBCHEM:(101024772) 2 393.074 642 10.705 731130916511943546 731117871601445286 7819 +1 1 0.820 0.860 -31.952 1.000 0.498 68.920 C20H18O6 [M + H3N + H]+ C20H22NO6+ DDWGQGZPYDSYEL InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2 Hinokinin C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 3.700 154732732;5316186;163512498;11002708;10871927;327062;442879;12304468 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0304571);BloodExposome:(442879);SUPERNATURAL:(SN0063187);MESH:(442879);FooDB:(FDB093501);PUBCHEM:(154732732 5316186 163512498 11002708 10871927 327062 442879 12304468);COCONUT:(CNP0212422);METACYC:(CPD-17598);PLANTCYC:(CPD-17598);CHEBI:(5722);KEGG:(C10627);DSSTox:(DTXSID40451491 DTXSID70949391);LOTUS:(Q104976973 Q104396312 Q27089355 Q82271545);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(DDWGQGZPYDSYEL-UHFFFAOYSA-N) 138302065022 372.145 642 10.705 731130917791206298 731117871563696546 7818 +1 1 0.277 0.277 -430.749 1.000 1.000 59.714 C26H31NO6 [M + H]+ C26H32NO6+ JLPAPMHNWRDBBI InChI=1S/C26H31NO6/c1-31-24-10-8-18(14-23(24)29)21-16-20(15-19-5-3-4-12-27(19)21)33-26(30)11-7-17-6-9-22(28)25(13-17)32-2/h6-11,13-14,19-21,28-29H,3-5,12,15-16H2,1-2H3 4-(3-hydroxy-4-methoxyphenyl)-octahydro-1H-quinolizin-2-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate COC1=C(C=C(C=C1)C2CC(CC3N2CCCC3)OC(=O)C=CC4=CC(=C(C=C4)O)OC)O 4.500 21769013;101821157;162897300;162897301;73833907 COCONUT:(CNP0164934);SUPERNATURAL:(SN0168728);PUBCHEM:(21769013 101821157 162897300 162897301 73833907) 3145730 454.223 642 10.706 731130953916746900 731117871639194026 7820 +1 1 0.081 0.081 -504.844 0.999 0.023 8.596 C25H37NO7 [M + H]+ C25H38NO7+ AWAJVKDEQJMYIO InChI=1S/C25H37NO7/c1-22-7-6-16(29-3)24-14-8-13-15(28-2)9-23(17(14)18(13)30-4)25(33-12-32-23,20(31-5)19(22)24)21(24)26(10-22)11-27/h11,13-21H,6-10,12H2,1-5H3 CC12CCC(C34C1C(C5(C3N(C2)C=O)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)OC 0.468 TeroMol:(TKC121559) 8388608 464.265 642 10.706 731130917556325266 731117871676942766 7821 +1 3 0.262 0.262 -181.986 0.025 0.025 43.561 C16H16N4O4S [M + Na]+ C16H16N4NaO4S+ IQQHDNMFOISWKO InChI=1S/C16H16N4O4S/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)25-7-9-4-5-10-11(6-9)24-8-23-10/h4-6H,7-8H2,1-3H3 8-(1,3-Benzodioxol-5-ylmethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione CN1C2=C(N=C1SCC3=CC4=C(C=C3)OCO4)N(C(=O)N(C2=O)C)C 1.700 153298152 PUBCHEM:(153298152) 2 383.079 643 10.710 731130962389241030 731117871785994682 7824 +1 2 0.025 0.025 -487.996 0.052 0.076 37.083 C26H27N5O5S [M + K]+ C26H27KN5O5S+ JOIDGYHGROCYCS InChI=1S/C26H27N5O5S/c1-36-25(34)20(15-18-7-5-11-27-16-18)29-23(32)21-17-30(26(35)28-19-8-3-2-4-9-19)12-13-31(21)24(33)22-10-6-14-37-22/h2-11,14,16,20-21H,12-13,15,17H2,1H3,(H,28,35)(H,29,32) methyl 2-{[4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazin-2-yl]formamido}-3-(pyridin-3-yl)propanoate COC(=O)C(CC1=CN=CC=C1)NC(=O)C2CN(CCN2C(=O)C3=CC=CS3)C(=O)NC4=CC=CC=C4 2.300 163072944;7113402;78447892 COCONUT:(CNP0369360);SUPERNATURAL:(SN0170842);PUBCHEM:(163072944 7113402 78447892) 3145730 560.134 643 10.710 731131284142691758 731117871827937726 7825 +1 1 -Infinity -Infinity -248.604 0.999 0.962 106.678 C15H12NO3 [M + H]+ C15H13NO3+ QEBSUVZGDUYACO InChI=1S/C15H12NO3/c1-3-10-5-4-9(2)15-14(10)12-8-11(16(17)18)6-7-13(12)19-15/h3-8H,1-2H3 C[CH]C1=C2C3=C(C=CC(=C3)[N+](=O)[O-])OC2=C(C=C1)C 4.700 57759075 PUBCHEM:(57759075) 2 255.089 643 10.711 731130978717666748 731117871903435206 7827 +1 1 0.281 0.281 -355.136 1.000 0.204 34.106 C32H36N2O6 [M + H]+ C32H37N2O6+ FMEUGRKVXXOSBT InChI=1S/C32H36N2O6/c1-6-39-26-15-12-23(19-27(26)38-5)29-28(31(36)32(37)34(29)17-16-33(3)4)30(35)25-14-13-24(18-21(25)2)40-20-22-10-8-7-9-11-22/h7-15,18-19,29,35H,6,16-17,20H2,1-5H3 (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione CCOC1=C(C=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCN(C)C)OC 5.100 4038053;97958184;97958185;5940244;5994495;98375796;98375797;3852243 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4038053 97958184 97958185 5940244 5994495 98375796 98375797 3852243) 67108866 545.264 643 10.711 731131289423320563 731117871941183946 7828 +1 1 0.011 0.011 -316.585 1.000 1.000 193.585 C24H37NO2 [M + H]+ C24H38NO2+ GEEHOLRSGZPBSM InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-23H2,1H3,(H,25,27) N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCO 5.300 5283451;22973437;10067843;131668402;49823680;44373477 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0090411);HMDB:(HMDB0013658);BloodExposome:(5283451);CHEBI:(85252);LIPIDMAPS:(LMFA08040009);SUPERNATURAL:(SN0103317);MESH:(5283451);FooDB:(FDB029628);PUBCHEM:(5283451 22973437 10067843 131668402 49823680 44373477);DSSTox:(DTXSID50678596);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140180979822 372.290 643 10.712 731130932915866584 731117871983126990 7829 +1 1 0.012 0.012 -260.242 0.978 0.004 60.433 C14H21BN4O3 [M + H]+ C14H22BN4O3+ XUQWIEBPYLWVFO InChI=1S/C14H21BN4O3/c1-8-10(7-17(3)4)19-12(20)11(16-14(21)22-6)9(2)18(5)13(19)15-8/h7H2,1-6H3,(H,16,21) methyl N-[3-[(dimethylamino)methyl]-2,7,8-trimethyl-5-oxo-[1,3]azaborolo[1,2-a]pyrimidin-6-yl]carbamate B1=C2N(C(=C(C(=O)N2C(=C1C)CN(C)C)NC(=O)OC)C)C 0.000 22947859 PUBCHEM:(22947859) 2 304.182 643 10.712 731130940142652421 731117872020875730 7830 +1 1 0.890 0.942 -10.703 1.000 1.000 84.196 C20H18O6 [M + H]+ C20H19O6+ DDWGQGZPYDSYEL InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2 Hinokinin C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 3.700 154732732;5316186;163512498;11002708;10871927;327062;442879;12304468 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0304571);BloodExposome:(442879);SUPERNATURAL:(SN0063187);MESH:(442879);FooDB:(FDB093501);PUBCHEM:(154732732 5316186 163512498 11002708 10871927 327062 442879 12304468);COCONUT:(CNP0212422);METACYC:(CPD-17598);PLANTCYC:(CPD-17598);CHEBI:(5722);KEGG:(C10627);DSSTox:(DTXSID40451491 DTXSID70949391);LOTUS:(Q104976973 Q104396312 Q27089355 Q82271545);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(DDWGQGZPYDSYEL-UHFFFAOYSA-N) 138302065022 355.118 643 10.713 731130911864654667 731117872062818774 7831 +1 1 0.017 0.017 -266.468 0.471 0.401 12.130 C18H16ClN3O4 [M + K]+ C18H16ClKN3O4+ CTRMQOKVUTVQDN InChI=1S/C18H16ClN3O4/c1-11-15(19)6-3-7-16(11)20-18(24)12-8-17(23)21(10-12)13-4-2-5-14(9-13)22(25)26/h2-7,9,12H,8,10H2,1H3,(H,20,24) (3S)-N-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide CC1=C(C=CC=C1Cl)NC(=O)C2CC(=O)N(C2)C3=CC(=CC=C3)[N+](=O)[O-] 2.700 1102106;1102107;2883636 PUBCHEMANNOTATIONBIO;METACYC:(SMA-0000450);PUBCHEM:(1102106 1102107 2883636);PUBMED 16779330 412.046 643 10.713 731130923499654070 731117872100567514 7832 +1 1 0.434 0.434 -237.946 0.948 0.609 61.142 C20H13N3O4 [M + Na]+ C20H13N3NaO4+ NIYLKUIWARGFLZ InChI=1S/C20H13N3O4/c1-23-20-13(8-21-23)17(10-2-5-14-16(6-10)26-9-25-14)19-18(22-20)12-4-3-11(24)7-15(12)27-19/h2-8,21H,9H2,1H3 4-(1,3-benzodioxol-5-yl)-1-methyl-1H-[1]benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-7-ol CN1C2=NC3=C4C=CC(=O)C=C4OC3=C(C2=CN1)C5=CC6=C(C=C5)OCO6 1.000 110205956 COCONUT:(CNP0407251);SUPERNATURAL:(SN0372691);PUBCHEM:(110205956) 3145730 382.078 643 10.714 731130994312089098 731117872142510558 7833 +1 1 0.622 0.622 -201.313 1.000 0.998 55.617 C33H36N2O6 [M + H]+ C33H37N2O6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 557.266 643 10.715 731130996442795555 731117872222202342 7835 +1 1 0.292 0.292 -66.378 1.000 1.000 141.727 C15H20 [M + H]+ C15H21+ WDYAGEZNMIVICR InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h8-9,12,14H,1,3,5-7H2,2,4H3 8,12-Epoxy-4(15),5,7,11-cadinatetraene CC1CC=C(C2=CC(=C)CCC12)C(=C)C 4.200 101418188 TeroMol:(TKC098600);PUBCHEM:(101418188) 8388610 201.164 643 10.715 731130997009026617 731117872180259298 7834 +1 1 0.035 0.035 -525.646 1.000 0.834 21.341 C33H36N2O6 [M + Na]+ C33H36N2NaO6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 579.248 643 10.715 731130914540620653 731117872259951082 7836 +1 1 0.017 0.017 -405.648 0.997 0.666 38.032 C13H23ClO4 [M + H]+ C13H24ClO4+ UXRMAGVIGKUBFL InChI=1S/C13H23ClO4/c1-2-3-4-5-6-7-8-9-10-13(14,11(15)16)12(17)18/h2-10H2,1H3,(H,15,16)(H,17,18) 2-Chloro-2-decylmalonic acid CCCCCCCCCCC(C(=O)O)(C(=O)O)Cl 5.100 4986950 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(4986950) 67108866 279.137 643 10.716 731130916981705603 731117872297699822 7837 +1 1 0.113 0.113 -172.703 1.000 1.000 157.293 C11H21N3O5S [M + H]+ C11H22N3O5S+ HIZMLPKDJAXDRG InChI=1S/C11H21N3O5S/c1-5(2)8(12)10(17)14-7(4-20)9(16)13-6(3-15)11(18)19/h5-8,15,20H,3-4,12H2,1-2H3,(H,13,16)(H,14,17)(H,18,19) 2-[[2-[(2-Amino-3-methylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid CC(C)C(C(=O)NC(CS)C(=O)NC(CO)C(=O)O)N -1.962 145458888;18232304 CHEBI:(166148);PUBCHEM:(145458888 18232304) 34 308.126 643 10.718 731130931439471564 731117872339642866 7838 +1 1 0.048 0.048 -150.441 1.000 1.000 212.575 C18H16O4 [M + H]+ C18H17O4+ PIOGFYUYFNCWSN InChI=1S/C18H16O4/c19-15-9-7-13(11-17(15)21)5-3-1-2-4-6-14-8-10-16(20)18(22)12-14/h1-12,19-22H 4-[(1E,3E,5E)-6-(3,4-dihydroxyphenyl)hexa-1,3,5-trienyl]benzene-1,2-diol C1=CC(=C(C=C1C=CC=CC=CC2=CC(=C(C=C2)O)O)O)O 4.100 71680173 PUBCHEM:(71680173) 2 297.113 643 10.719 731130923357047723 731117872377391606 7839 +1 1 0.103 0.103 -319.223 1.000 1.000 82.471 C15H19NO2 [M + H]+ C15H20NO2+ LOVBRVYJKCPVSS InChI=1S/C15H19NO2/c1-15(2)9-12(7-13(17)10-15)16-11-5-4-6-14(8-11)18-3/h4-8,16H,9-10H2,1-3H3 3-(3-Methoxyanilino)-5,5-dimethyl-2-cyclohexen-1-one CC1(CC(=CC(=O)C1)NC2=CC(=CC=C2)OC)C 3.000 744717 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(744717);DSSTox:(DTXSID20353545);PUBMED:(null) 137506062402 246.149 643 10.719 731130942692789264 731117872419334650 7840 +1 1 0.061 0.061 -396.807 1.000 0.975 52.440 C29H32O7 [M + Na]+ C29H32NaO7+ GGGGPPZTRVLKJU InChI=1S/C29H32O7/c1-13-9-19(31)35-26-21(13)25(34)22(14(2)30)27-23(26)16(12-20(32)36-27)15-10-17(28(3,4)5)24(33)18(11-15)29(6,7)8/h9-11,16,33-34H,12H2,1-8H3 6-acetyl-10-(3,5-di-tert-butyl-4-hydroxyphenyl)-5-hydroxy-4-methyl-2H,8H,9H,10H-pyrano[2,3-h]chromene-2,8-dione CC1=CC(=O)OC2=C3C(CC(=O)OC3=C(C(=C12)O)C(=O)C)C4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C 5.900 102565156;100004765;100004769 COCONUT:(CNP0304682);SUPERNATURAL:(SN0104927);PUBCHEM:(102565156 100004765 100004769) 3145730 515.205 643 10.720 731130937986780131 731117872457083390 7841 +1 1 0.474 0.474 -260.906 0.979 0.983 120.577 C18H21NO4 [M + K]+ C18H21KNO4+ NCSVIEQJHMEYFR InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3 5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCCC3)OCO2 3.100 6440426;6441085;155328 COCONUT:(CNP0260915);SUPERNATURAL:(SN0241963);MESH:(6441085);PUBCHEM:(6440426 6441085 155328);LOTUS:(Q105177359 Q97118880 Q104250005);PUBMED:(null) 271581254 354.110 643 10.720 731130943619730460 731117872494832130 7842 +1 2 0.141 0.141 -229.775 0.013 0.126 49.031 C15H16ClNO5 [M + H]+ C15H17ClNO5+ PVOVHOAMJSLRJT InChI=1S/C15H16ClNO5/c1-19-8-9-4-5-12(22-9)15(18)17-11-6-10(16)13(20-2)7-14(11)21-3/h4-7H,8H2,1-3H3,(H,17,18) N-(5-chloro-2,4-dimethoxyphenyl)-5-(methoxymethyl)furan-2-carboxamide COCC1=CC=C(O1)C(=O)NC2=CC(=C(C=C2OC)OC)Cl 2.400 86911988 PUBCHEM:(86911988) 2 326.079 643 10.720 731130943732976679 731117872540969478 7843 +1 1 0.128 0.128 -302.898 0.999 0.949 138.754 C20H25NO6 [M + K]+ C20H25KNO6+ XOHRDYUXXXTNQL InChI=1S/C20H25NO6/c1-22-15-7-13(8-16(23-2)19(15)26-5)11-21-12-14-9-17(24-3)20(27-6)18(10-14)25-4/h7-11H,12H2,1-6H3 1-(3,4,5-trimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanimine COC1=CC(=CC(=C1OC)OC)CN=CC2=CC(=C(C(=C2)OC)OC)OC 3.000 58394 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(58394) 67108866 414.131 643 10.720 731130969502780791 731117872578718218 7844 +1 1 0.662 0.662 -141.089 1.000 0.333 160.627 C22H20O7 [M + H]+ C22H21O7+ JAENCNMEYVVXFZ InChI=1S/C22H20O7/c1-21(2)6-5-11-14(29-21)4-3-12-19(11)28-18-9-25-15-8-17-16(26-10-27-17)7-13(15)22(18,24)20(12)23/h3-4,7-8,18,24H,5-6,9-10H2,1-2H3 14-hydroxy-7,7-dimethyl-2,8,18,20,24-pentaoxahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁵,²³.0¹⁷,²¹]pentacosa-3,9,11,15(23),16,21-hexaen-13-one CC1(CCC2=C(O1)C=CC3=C2OC4COC5=CC6=C(C=C5C4(C3=O)O)OCO6)C 2.900 162959861;162959862 COCONUT:(CNP0230930);SUPERNATURAL:(SN0159973);PUBCHEM:(162959861 162959862) 3145730 397.129 643 10.721 731131311518914145 731117872620661262 7845 +1 1 0.809 0.809 -51.116 1.000 0.500 140.948 C22H22O8 [M + H]+ C22H23O8+ KDZZYNRHNQOKQW InChI=1S/C22H22O8/c1-23-15-3-11(5-17-21(15)29-9-27-17)19-13-7-26-20(14(13)8-25-19)12-4-16(24-2)22-18(6-12)28-10-30-22/h3-6,13-14,19-20H,7-10H2,1-2H3 (+)-Epiexcelsin COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6 2.600 14707487;16215159;102090432;162997729;489948 COCONUT:(CNP0271243);SUPERNATURAL:(SN0183075);MESH:(489948);PUBCHEM:(14707487 16215159 102090432 162997729 489948);DSSTox:(DTXSID20199021);LOTUS:(Q83071904 Q105139839 Q105139837 Q105139838);PUBMED:(null);KNAPSACK:(KDZZYNRHNQOKQW-UHFFFAOYSA-N) 137710534742 415.139 643 10.722 731130998904852041 731117872662604306 7846 +1 1 0.491 0.551 -100.579 1.000 0.333 88.935 C22H18O6 [M + H]+ C22H19O6+ WITLAWYGGVAFLU InChI=1S/C22H18O6/c1-22(2)7-6-12-16(28-22)5-4-13-20(23)15(10-25-21(12)13)14-8-18-19(27-11-26-18)9-17(14)24-3/h4-10H,11H2,1-3H3 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC5=C(C=C4OC)OCO5)C 3.900 12304682 COCONUT:(CNP0420602);LIPIDMAPS:(LMPK12050075);SUPERNATURAL:(SN0411401);PUBCHEM:(12304682);LOTUS:(Q104395449);GNPS:(CCMSLIB00000846141);PUBMED:(null);KNAPSACK:(WITLAWYGGVAFLU-UHFFFAOYSA-N) 2419069010 379.118 643 10.724 731130964700302574 731117872700353046 7847 +1 1 0.758 0.758 -70.389 1.000 1.000 114.682 C14H12O3 [M + H]+ C14H13O3+ SBTGELISUZXRHG InChI=1S/C14H12O3/c1-9-2-4-11(14(9)15)6-10-3-5-12-13(7-10)17-8-16-12/h3,5-7H,1-2,4,8H2 (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-methylidenecyclopentan-1-one C=C1CCC(=CC2=CC3=C(C=C2)OCO3)C1=O 2.800 67064605;67064606 PUBCHEM:(67064605 67064606) 2 229.086 644 10.725 731131314475898510 731117872733907482 7848 +1 1 0.097 0.097 -103.511 1.000 1.000 83.922 C16H14O4 [M + H]+ C16H15O4+ HNCUVTIYWZIDOL InChI=1S/C16H14O4/c1-11(17)12-6-8-14(9-7-12)20-15-5-3-2-4-13(15)10-16(18)19/h2-9H,10H2,1H3,(H,18,19) 2-[2-(4-Acetylphenoxy)phenyl]acetic acid CC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2CC(=O)O 2.920 80741819 PUBCHEM:(80741819) 2 271.097 644 10.725 731130999601106524 731117872809404962 7850 +1 1 0.255 0.408 -74.604 0.919 0.810 69.579 C14H10O2 [M + H]+ C14H11O2+ WURBFLDFSFBTLW InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H diphenylethane-1,2-dione C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2 3.030 101209635;101831352;91535046;8651;12197358;90476025 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0248990);MiMeDB:(MMDBc0032928);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(8651);MESH:(8651);PUBCHEM:(101209635 101831352 91535046 8651 12197358 90476025);COCONUT:(CNP0027448);NORMAN:(NS00004291);METACYC:(CPD-13931);CHEBI:(51507);KEGG:(C20226);DSSTox:(DTXSID3044380 DTXSID60841774);YMDB:(YMDB00136);PUBCHEMANNOTATIONDRUG;PUBMED 138636757358 211.076 644 10.725 731131321371334331 731117872775850526 7849 +1 1 0.168 0.168 -178.758 1.000 0.218 55.359 C18H18O6 [M + H3N + H]+ C18H22NO6+ NOANCYUHSWFKBU InChI=1S/C18H18O6/c1-2-9-23-18(22)12-3-6-14(7-4-12)24-11-17(21)15-8-5-13(19)10-16(15)20/h3-8,10,19-20H,2,9,11H2,1H3 propyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate CCCOC(=O)C1=CC=C(C=C1)OCC(=O)C2=C(C=C(C=C2)O)O 3.900 2032868 COCONUT:(CNP0039179);PUBCHEM:(2032868) 2097154 348.145 644 10.726 731130965476248853 731117872851348006 7851 +1 2 0.032 0.046 -250.964 0.050 0.345 43.609 C21H21N5O2 [M + H]+ C21H22N5O2+ ZEUFAGMUQAKCPC InChI=1S/C21H21N5O2/c1-24-17-18(23-20(24)22-13-15-9-5-3-6-10-15)25(2)21(28)26(19(17)27)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H,22,23) 3,7-Dimethyl-1-(phenylmethyl)-8-[(phenylmethyl)amino]purine-2,6-dione CN1C2=C(N=C1NCC3=CC=CC=C3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C 2.900 657605 CHEBI:(108423);PUBCHEM:(657605);PUBMED 98 376.176 644 10.726 731131002117688947 731117872884902442 7852 +1 2 0.065 0.065 -768.106 0.336 0.915 23.120 C33H38FN3O5 [M + Na]+ C33H38FN3NaO5+ UZOOGOCMUARFDV InChI=1S/C33H38FN3O5/c1-33(17-24-18-35-28-5-3-2-4-27(24)28,31(40)36-26(16-29(38)39)15-19-6-8-25(34)9-7-19)37-32(41)42-30-22-11-20-10-21(13-22)14-23(30)12-20/h2-9,18,20-23,26,30,35H,10-17H2,1H3,(H,36,40)(H,37,41)(H,38,39) 3-[(2S)-2-{[(adamantan-2-yloxy)carbonyl]amino}-2-(1H-indol-3-ylmethyl)propanamido]-4-(4-fluorophenyl)butanoic acid CC(CC1=CNC2=CC=CC=C21)(C(=O)NC(CC3=CC=C(C=C3)F)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6 5.600 9916170;9916171;44457632 PUBCHEMANNOTATIONBIO:(null);MESH:(9916170 9916171 44457632);PUBCHEM:(9916170 9916171 44457632);PUBMED:(null) 16777286 598.269 644 10.726 731130944919964722 731117872964594226 7854 +1 1 0.056 0.056 -594.575 0.999 1.000 50.891 C33H38FN3O5 [M + H]+ C33H39FN3O5+ UZOOGOCMUARFDV InChI=1S/C33H38FN3O5/c1-33(17-24-18-35-28-5-3-2-4-27(24)28,31(40)36-26(16-29(38)39)15-19-6-8-25(34)9-7-19)37-32(41)42-30-22-11-20-10-21(13-22)14-23(30)12-20/h2-9,18,20-23,26,30,35H,10-17H2,1H3,(H,36,40)(H,37,41)(H,38,39) 3-[(2S)-2-{[(adamantan-2-yloxy)carbonyl]amino}-2-(1H-indol-3-ylmethyl)propanamido]-4-(4-fluorophenyl)butanoic acid CC(CC1=CNC2=CC=CC=C21)(C(=O)NC(CC3=CC=C(C=C3)F)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6 5.600 9916170;9916171;44457632 PUBCHEMANNOTATIONBIO:(null);MESH:(9916170 9916171 44457632);PUBCHEM:(9916170 9916171 44457632);PUBMED:(null) 16777286 576.287 644 10.726 731130966608710953 731117872922651182 7853 +1 1 0.097 0.097 -163.006 1.000 1.000 69.897 C18H18O6 [M + Na]+ C18H18NaO6+ BBCJQHYOGQEOAA InChI=1S/C18H18O6/c1-21-17(19)13-3-7-15(8-4-13)23-11-12-24-16-9-5-14(6-10-16)18(20)22-2/h3-10H,11-12H2,1-2H3 Dimethyl 4,4'-(1,2-ethanediylbis(oxy))bisbenzoate COC(=O)C1=CC=C(C=C1)OCCOC2=CC=C(C=C2)C(=O)OC 3.132 77875 NORMAN:(NS00031092);PUBCHEM:(77875);DSSTox:(DTXSID90194861);PUBMED:(null) 137439215682 353.100 644 10.726 731130967560817984 731117873035897402 7856 +1 1 0.142 0.142 -141.352 0.669 0.016 14.848 C18H18O6 [M + K]+ C18H18KO6+ BBCJQHYOGQEOAA InChI=1S/C18H18O6/c1-21-17(19)13-3-7-15(8-4-13)23-11-12-24-16-9-5-14(6-10-16)18(20)22-2/h3-10H,11-12H2,1-2H3 Dimethyl 4,4'-(1,2-ethanediylbis(oxy))bisbenzoate COC(=O)C1=CC=C(C=C1)OCCOC2=CC=C(C=C2)C(=O)OC 3.132 77875 NORMAN:(NS00031092);PUBCHEM:(77875);DSSTox:(DTXSID90194861);PUBMED:(null) 137439215682 369.074 644 10.727 731131108485239170 731117873115589186 7858 +1 1 0.133 0.133 -229.769 1.000 1.000 92.741 C21H31NO3 [M + H]+ C21H32NO3+ SSYNFJIULAYTQJ InChI=1S/C21H31NO3/c1-3-4-5-9-16-25-19-12-10-18(17-20(19)24-2)11-13-21(23)22-14-7-6-8-15-22/h10-13,17H,3-9,14-16H2,1-2H3 (E)-3-(4-hexoxy-3-methoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one CCCCCCOC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2)OC 4.900 19171932 PUBCHEM:(19171932) 2 346.238 644 10.729 731130979397144007 731117873157532230 7859 +1 1 0.810 0.810 -169.216 1.000 0.999 76.080 C17H17NO3 [M + H]+ C17H18NO3+ OJZNIENUFKEISV InChI=1S/C17H17NO3/c1-2-9-18(11-14-3-4-14)17(19)8-6-13-5-7-15-16(10-13)21-12-20-15/h1,5-8,10,14H,3-4,9,11-12H2 (E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide C#CCN(CC1CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 3.010 115532636 PUBCHEM:(115532636) 2 284.129 644 10.731 731130949454007402 731117873199475274 7860 +1 2 0.158 0.158 -313.025 0.185 0.108 37.703 C36H32N2O4 [M + H3N + H]+ C36H36N3O4+ PVWNDKPREJPMNY InChI=1S/C36H32N2O4/c39-35(37(31-19-9-3-10-20-31)25-29-15-5-1-6-16-29)27-41-33-23-13-14-24-34(33)42-28-36(40)38(32-21-11-4-12-22-32)26-30-17-7-2-8-18-30/h1-24H,25-28H2 N-benzyl-2-(2-{[benzyl(phenyl)carbamoyl]methoxy}phenoxy)-N-phenylacetamide C1=CC=C(C=C1)CN(C2=CC=CC=C2)C(=O)COC3=CC=CC=C3OCC(=O)N(CC4=CC=CC=C4)C5=CC=CC=C5 7.000 563154 COCONUT:(CNP0233737);MESH:(563154);PUBCHEM:(563154);DSSTox:(DTXSID80977185);PUBMED 137441050694 574.271 644 10.731 731131032715136778 731117873241418318 7861 +1 1 0.220 0.348 -109.889 1.000 1.000 144.418 C14H23NO [M + H]+ C14H24NO+ OCUXKVCDBHKIIP InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,15,16) N-Isobutyl-2E,4E,8Z-Decatrienamide CC=CCCC=CC=CC(=O)NCC(C)C 3.600 87311060;87311177;14427412;10130699;71365553 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0401507);HMDB:(HMDB0030188);CHEBI:(169266);LIPIDMAPS:(LMFA08020366);SUPERNATURAL:(SN0261939);FooDB:(FDB002006);PUBCHEM:(87311060 87311177 14427412 10130699 71365553);DSSTox:(DTXSID30788960);LOTUS:(Q105189607 Q105189608 Q82756042);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140445220970 222.186 644 10.732 731131109085024651 731117873316915798 7863 +1 1 0.019 0.019 -368.219 1.000 1.000 74.135 C17H31NO3 [M + H]+ C17H32NO3+ KQLYTYAPJQNMST InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16(19)13-14-17(20)21/h13-14H,2-12,15H2,1H3,(H,18,19)(H,20,21) 4-Hydroxy-4-(tridecylimino)but-2-enoic acid CCCCCCCCCCCCCNC(=O)C=CC(=O)O 5.400 76419333;56842695 NORMAN:(NS00077556);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(76419333 56842695);DSSTox:(DTXSID601004857) 137506324482 298.238 644 10.733 731130950347394165 731117873354664538 7864 +1 1 0.029 0.029 -330.437 1.000 1.000 177.166 C19H23NO4 [M + H]+ C19H24NO4+ VQZSDRXKLXBRHJ InChI=1S/C19H23NO4/c1-5-23-18(21)15-12(3)20-13(4)16(19(22)24-6-2)17(15)14-10-8-7-9-11-14/h7-11,17,20H,5-6H2,1-4H3 3,5-diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2)C(=O)OCC)C)C 3.812 14420 COCONUT:(CNP0093478);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(14420);DSSTox:(DTXSID50151399);PUBMED:(null) 137508159554 330.170 644 10.733 731130963832081626 731117873392413278 7865 +1 1 0.393 0.393 -89.575 1.000 0.998 147.515 C15H20O3 [M - H4O2 + H]+ C15H17O+ PZQLQSNITGNRMK InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3 2Alpha-Hydroxy-Eudesm-3,11(13)-Dien-12,8Beta-Olide CC1=C(CCC2(C1CC3C(C2)OC(=O)C3=C)C)O 2.300 163105616;163105617 COCONUT:(CNP0425692);SUPERNATURAL:(SN0299449);PUBCHEM:(163105616 163105617);LOTUS:(Q105217089);KNAPSACK:(PZQLQSNITGNRMK-UHFFFAOYSA-N) 271581202 213.128 644 10.733 731131005649292969 731117873430162018 7866 +1 1 0.176 0.176 -72.363 1.000 1.000 107.584 C14H18O [M + H]+ C14H19O+ LKGGURDBIFFQGN InChI=1S/C14H18O/c1-5-6-14(15)13-9-12(10(2)3)8-7-11(13)4/h5-10H,1-4H3 1-(5-Isopropyl-2-methylphenyl)-2-buten-1-one CC=CC(=O)C1=C(C=CC(=C1)C(C)C)C 3.900 6366318;3023028 NORMAN:(NS00065688);PUBCHEM:(6366318 3023028);DSSTox:(DTXSID701228238) 137439215618 203.143 644 10.734 731131033629495073 731117873467910758 7867 +1 1 0.540 0.540 -90.884 1.000 0.500 117.458 C15H20O3 [M - H2O + H]+ C15H19O2+ PZQLQSNITGNRMK InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3 2Alpha-Hydroxy-Eudesm-3,11(13)-Dien-12,8Beta-Olide CC1=C(CCC2(C1CC3C(C2)OC(=O)C3=C)C)O 2.300 163105616;163105617 COCONUT:(CNP0425692);SUPERNATURAL:(SN0299449);PUBCHEM:(163105616 163105617);LOTUS:(Q105217089);KNAPSACK:(PZQLQSNITGNRMK-UHFFFAOYSA-N) 271581202 231.138 644 10.734 731130964901629182 731117873509853802 7868 +1 1 0.155 0.155 -378.054 1.000 1.000 84.857 C20H27NO4 [M + H]+ C20H28NO4+ LFYOCZKXTODFDI InChI=1S/C20H27NO4/c1-24-17-8-6-15(13-18(17)25-2)7-9-19(22)21-12-11-20(23)10-4-3-5-16(20)14-21/h6-9,13,16,23H,3-5,10-12,14H2,1-2H3 1-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC 2.700 4366562;6570823;7001833;7965991;162937941;6081403;71964070;1764961 COCONUT:(CNP0208162);SUPERNATURAL:(SN0204420);PUBCHEM:(4366562 6570823 7001833 7965991 162937941 6081403 71964070 1764961) 3145730 346.202 644 10.736 731131115036742073 731117873551796846 7869 +1 1 0.157 0.157 -90.214 1.000 0.500 240.197 C15H24O3 [M + H3N + H]+ C15H28NO3+ VYJPSNRDHOGIPH InChI=1S/C15H24O3/c1-10-4-6-13(12(3)9-16)8-15(18)11(2)5-7-14(10)17/h13-18H,1-9H2 9-(3-hydroxyprop-1-en-2-yl)-2,6-dimethylidenecyclodecane-1,5-diol C=C1CCC(CC(C(=C)CCC1O)O)C(=C)CO 1.300 14705670;101675593 COCONUT:(CNP0283986);TeroMol:(TKC035188);SUPERNATURAL:(SN0403397);PUBCHEM:(14705670 101675593);LOTUS:(Q105299033) 279969794 270.207 644 10.736 731130974078766500 731117873589545586 7870 +1 1 0.405 0.405 -139.997 1.000 0.979 61.168 C16H15NO3 [M + H]+ C16H16NO3+ TXEPIWDWJWVHPA InChI=1S/C16H15NO3/c1-11(18)12-7-9-13(10-8-12)17-16(19)14-5-3-4-6-15(14)20-2/h3-10H,1-2H3,(H,17,19) N-(4-acetylphenyl)-2-methoxybenzamide CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OC 2.724 721317 SUPERNATURAL:(SN0362483);PUBCHEM:(721317);DSSTox:(DTXSID901285705) 137440002050 270.113 644 10.736 731130959017020582 731117873631488630 7871 +1 1 0.185 0.185 -180.565 1.000 0.992 100.966 C17H21NO [M + H]+ C17H22NO+ XLSCFYZYWNYHKG InChI=1S/C17H21NO/c19-17(11-10-14-4-2-1-3-5-14)18-12-15-6-7-16(13-18)9-8-15/h1-5,10-11,15-16H,6-9,12-13H2 2-Propen-1-one,1-(3-azabicyclo[3.2.2]non-3-YL)-3-phenyl- C1CC2CCC1CN(C2)C(=O)C=CC3=CC=CC=C3 3.300 5980055;99089 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(5980055 99089) 67108866 256.170 644 10.737 731130965304282377 731117873669237370 7872 +1 1 0.147 0.147 -400.803 0.999 0.989 62.872 C31H36N2O7 [M + H]+ C31H37N2O7+ VTHNZASEKJBNDI InChI=1S/C31H36N2O7/c1-37-28-16-21(6-8-27(28)39-13-9-20-5-7-26-22(15-20)10-14-38-26)24(18-29(32)35)31-30(36)25(34)17-23(40-31)19-33-11-3-2-4-12-33/h5-8,15-17,24,36H,2-4,9-14,18-19H2,1H3,(H2,32,35) 3-{4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl}-3-{3-hydroxy-4-oxo-6-[(piperidin-1-yl)methyl]-4H-pyran-2-yl}propanamide COC1=C(C=CC(=C1)C(CC(=O)N)C2=C(C(=O)C=C(O2)CN3CCCCC3)O)OCCC4=CC5=C(C=C4)OCC5 3.100 124879733;124879734;110207716 COCONUT:(CNP0400496);SUPERNATURAL:(SN0399503);PUBCHEM:(124879733 124879734 110207716) 3145730 549.260 644 10.737 731130977929137585 731117873706986110 7873 +1 1 0.295 0.295 -103.046 1.000 0.500 179.502 C15H24O3 [M + H]+ C15H25O3+ QLIJDZRMCHOSHG InChI=1S/C15H24O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h8,10,13H,5-7,9H2,1-4H3,(H,17,18) Pestabacillin B CC1=CC(=O)CC(C1CCC(C)CC(=O)O)(C)C 2.800 132496984 COCONUT:(CNP0104277);SUPERNATURAL:(SN0308603);PUBCHEM:(132496984) 3145730 253.180 644 10.738 731130967837642059 731117873757317762 7874 +1 1 0.067 0.133 -92.098 1.000 1.000 294.779 C15H24O3 [M - H2O + H]+ C15H23O2+ OLVCNACAKVBEBV InChI=1S/C15H24O3/c1-9(2)12-6-5-10(3)13(16)8-15(18)11(4)14(17)7-12/h12-18H,1,3-8H2,2H3 2,6-dimethylidene-9-(prop-1-en-2-yl)cyclodecane-1,3,5-triol CC(=C)C1CCC(=C)C(CC(C(=C)C(C1)O)O)O 1.400 162882563;162882564;162882565;162882566;162882567;162882568 COCONUT:(CNP0148562);TeroMol:(TKC133713 TKC133714 TKC035181 TKC133711 TKC133712);SUPERNATURAL:(SN0269027);PUBCHEM:(162882563 162882564 162882565 162882566 162882567 162882568) 11534338 235.170 644 10.739 731130980315696595 731117873803455110 7875 +1 1 0.889 0.961 -9.068 1.000 1.000 222.143 C20H18O6 [M - H2O + H]+ C20H17O5+ PEYUIKBAABKQKQ InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2 Fagarol C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 2.700 101066122;101066124;7059610;7059611;7566371;102004873;124406586;16758123;25245913;60065985;143254810;44714838;11314204;10882750;10937118;5204;130392397;72307;101612;233333;382073;12308623;11869417;18660958 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0034256 HMDB0242327);BloodExposome:(72307 11869417 5204 10937118 233333 102004873);SUPERNATURAL:(SN0283604);MESH:(5204 72307 101612 233333 10937118 11314204 11869417 102004873);FooDB:(FDB000867 FDB012573);PUBCHEM:(101066122 101066124 7059610 7059611 7566371 102004873 124406586 16758123 25245913 60065985 143254810 44714838 11314204 10882750 10937118 5204 130392397 72307 101612 233333 382073 12308623 11869417 18660958);GNPS:(CCMSLIB00000848616);COCONUT:(CNP0123354);NORMAN:(NS00096653);METACYC:(CPD-19802 CPD-19803 CPD-19804 CPD-8922);PLANTCYC:(CPD-8922);CHEBI:(66470);KEGG:(C10882);DSSTox:(DTXSID201033462 DTXSID301030528 DTXSID501033823 DTXSID50871787 DTXSID80231219);LOTUS:(Q3511416 Q104394002 Q105207550 Q104253528 Q27273279 Q27256222 Q105207572 Q105207560 Q102015395);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(PEYUIKBAABKQKQ-UHFFFAOYSA-N) 138302331262 337.108 644 10.742 731130980487663070 731117873849592458 7876 +1 1 0.080 0.080 -97.464 1.000 1.000 293.710 C15H24O2 [M + H]+ C15H25O2+ PPMNAEJKJPXLIR InChI=1S/C15H24O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6-9,11,14,16-17H,1,10H2,2-5H3 3,7,11-Trimethyl-1,4,6,10-Dodecatetraene-3,8-Diol CC(=CCC(C(=CC=CC(C)(C=C)O)C)O)C 3.500 163105548;163105549 COCONUT:(CNP0425640);SUPERNATURAL:(SN0291719);PUBCHEM:(163105548 163105549);LOTUS:(Q105212960);KNAPSACK:(PPMNAEJKJPXLIR-UHFFFAOYSA-N) 271581202 237.185 645 10.746 731130960938011836 731117873899924110 7877 +1 1 0.013 0.013 -344.667 1.000 1.000 100.948 C31H46N6O6 [M + Na]+ C31H46N6NaO6+ ZOLWRQBZFMJZCC InChI=1S/C31H46N6O6/c1-5-36-14-16-37(17-15-36)29(41)23-18-25(38)35-31(12-8-9-13-31)30(42)34-26(20(2)3)28(40)32-21(4)19-43-24-11-7-6-10-22(24)27(39)33-23/h6-7,10-11,20-21,23,26H,5,8-9,12-19H2,1-4H3,(H,32,40)(H,33,39)(H,34,42)(H,35,38) N(1)Ac5c-D-Val-Unk-Asp(1)-piperazino(4-Et) CCN1CCN(CC1)C(=O)C2CC(=O)NC3(CCCC3)C(=O)NC(C(=O)NC(COC4=CC=CC=C4C(=O)N2)C)C(C)C 1.500 133076629 PUBCHEM:(133076629) 2 621.337 645 10.747 731131221823722436 731117873941867154 7878 +1 1 0.090 0.090 -329.467 1.000 1.000 58.544 C34H38O12 [M + K]+ C34H38KO12+ SNJQXNSKDPJKDP InChI=1S/C34H38O12/c1-13-29(36)26-19(11-44-13)31(38)28-18(10-22(42-6)32(39)34(28)43-7)24(26)25-17-8-16(40-4)9-21(41-5)23(17)30(37)20-12-45-14(2)33(27(20)25)46-15(3)35/h8-10,13-14,29,32-34,36-39H,11-12H2,1-7H3 Dongtinganthracene D CC1C(C2=C(CO1)C(=C3C(C(C(=CC3=C2C4=C5C(C(OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)OC(=O)C)OC)O)OC)O)O 1.700 156582669 SUPERNATURAL:(SN0350264);PUBCHEM:(156582669);LOTUS:(Q110171940) 269484034 677.201 645 10.748 731131916559853318 731117873983810198 7879 +1 1 0.021 0.021 -613.717 1.000 1.000 66.306 C33H38N2O7 [M + Na]+ C33H38N2NaO7+ OBZHVYYUZCWARA InChI=1S/C33H38N2O7/c1-40-28-17-27-25(16-26(38)33(42-27)22-13-20(4-3-11-36)32(39)29(15-22)41-2)30-19(7-9-35-10-8-34-18-35)12-21-14-23(37)5-6-24(21)31(28)30/h5-6,8,10,13-15,17,19,26,33-34,36-39H,3-4,7,9,11-12,16,18H2,1-2H3 COC1=CC(=CC(=C1O)CCCO)C2C(CC3=C4C(CC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)CCN6CNC=C6)O 4.300 163153082;163153083;163153084;163153085 COCONUT:(CNP0459692);PUBCHEM:(163153082 163153083 163153084 163153085) 2097154 597.258 645 10.748 731131001241079399 731117874021558938 7880 +1 1 0.047 0.047 -544.668 1.000 0.999 135.082 C35H45N3O7 [M + H]+ C35H46N3O7+ JZKIDLNRYBZYCZ InChI=1S/C35H45N3O7/c1-20(2)19-37-35-36-14-13-25(38-35)16-24-17-29-22-8-11-27(40)18-26(39)10-7-21-9-12-30(41)32(44-3)28(21)6-4-5-23(15-22)31(42)33(29)45-34(24)43/h9,12,15,20,24-25,27,34,40-43H,5,7-8,10-11,13-14,16-19H2,1-3H3,(H2,36,37,38) 7,15,22,25-tetrahydroxy-6-methoxy-21-({2-[(2-methylpropyl)amino]-1,4,5,6-tetrahydropyrimidin-4-yl}methyl)-23-oxatetracyclo[16.7.1.0⁵,¹⁰.0¹⁹,²⁴]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one CC(C)CNC1=NCCC(N1)CC2CC3=C(C(=C4CC#CC5=C(CCC(=O)CC(CCC3=C4)O)C=CC(=C5OC)O)O)OC2O 3.900 162874566;162874567;162874568 COCONUT:(CNP0139500);SUPERNATURAL:(SN0179477);PUBCHEM:(162874566 162874567 162874568) 3145730 620.333 645 10.749 731132003151259843 731117874059307678 7881 +1 1 0.046 0.046 -313.810 1.000 1.000 156.859 C36H44N2O6 [M + H]+ C36H45N2O6+ SZZHCZKAHPIEBX InChI=1S/C36H44N2O6/c1-7-23-14-10-12-16-26(23)37-34(40)32-28(39)21-36(6,42)33(35(41)38-27-17-13-11-15-24(27)8-2)31(32)25-18-19-29(44-22(4)5)30(20-25)43-9-3/h10-20,22,31-33,42H,7-9,21H2,1-6H3,(H,37,40)(H,38,41) 2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide CCC1=CC=CC=C1NC(=O)C2C(C(C(CC2=O)(C)O)C(=O)NC3=CC=CC=C3CC)C4=CC(=C(C=C4)OC(C)C)OCC 6.200 19233783 PUBCHEM:(19233783) 2 601.328 645 10.750 731130996916751918 731117874097056418 7882 +1 1 0.035 0.035 -300.072 1.000 0.921 14.870 C36H44N2O6 [M + Na]+ C36H44N2NaO6+ SVPYDXFGXTXUEA InChI=1S/C36H44N2O6/c1-7-41-33-21-27(19-29(23-37)35(39)25(3)4)13-15-31(33)43-17-11-9-10-12-18-44-32-16-14-28(22-34(32)42-8-2)20-30(24-38)36(40)26(5)6/h13-16,19-22,25-26H,7-12,17-18H2,1-6H3 2-[[4-[6-[4-(2-Cyano-4-methyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]hexoxy]-3-ethoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile CCOC1=C(C=CC(=C1)C=C(C#N)C(=O)C(C)C)OCCCCCCOC2=C(C=C(C=C2)C=C(C#N)C(=O)C(C)C)OCC 7.800 139830870 PUBCHEM:(139830870) 2 623.310 645 10.750 731131003547946632 731117874134805158 7883 +1 1 0.903 0.903 -128.948 1.000 0.978 100.515 C18H25NO2 [M + H]+ C18H26NO2+ LNWXDGQUTGHICD InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h6-13,20H,2-5,14-15H2,1H3,(H,19,21) Deca-2E,4E-Dienoic Acid Tyramide CCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O 4.700 14427415;72731317 COCONUT:(CNP0231279);LIPIDMAPS:(LMFA08020369);SUPERNATURAL:(SN0210670);PUBCHEM:(14427415 72731317);LOTUS:(Q105154552 Q105154553) 2419064834 288.196 645 10.750 731130984145096180 731117874172553898 7884 +1 1 0.018 0.018 -697.762 1.000 0.236 134.413 C34H43N5O5 [M + H]+ C34H44N5O5+ DLJDOHHQJSCLFD InChI=1S/C34H43N5O5/c1-22(2)15-27(36-34(43)44-21-24-9-6-5-7-10-24)18-39-19-30(31(40)20-39)38-33(42)29(16-23(3)4)37-32(41)26-13-12-25-11-8-14-35-28(25)17-26/h5-14,17,22-23,27,29-30H,15-16,18-21H2,1-4H3,(H,36,43)(H,37,41)(H,38,42) benzyl N-[(2S)-4-methyl-1-{3-[(2S)-4-methyl-2-(quinolin-7-ylformamido)pentanamido]-4-oxopyrrolidin-1-yl}pentan-2-yl]carbamate CC(C)CC(CN1CC(C(=O)C1)NC(=O)C(CC(C)C)NC(=O)C2=CC3=C(C=CC=N3)C=C2)NC(=O)OCC4=CC=CC=C4 5.200 10722309 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(10722309);PUBMED:(null) 16777282 602.331 645 10.754 731131030173388541 731117874336131758 7885 +1 2 0.007 0.068 -342.825 0.033 0.344 23.901 C29H43N7O7 [M + Na]+ C29H43N7NaO7+ YQUGAGPEHCPZLP InChI=1S/C29H43N7O7/c37-18-19-6-2-12-33(19)24(38)16-31-27(41)22-9-4-15-36(22)29(43)23-10-5-13-34(23)25(39)17-32-26(40)21-8-3-14-35(21)28(42)20-7-1-11-30-20/h18-23,30H,1-17H2,(H,31,41)(H,32,40) H-Pro-Pro-Gly-Pro-Pro-Gly-Pro-al C1CC(NC1)C(=O)N2CCCC2C(=O)NCC(=O)N3CCCC3C(=O)N4CCCC4C(=O)NCC(=O)N5CCCC5C=O -1.300 446362 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(446362) 16777218 624.313 645 10.754 731131035630178100 731117874378074802 7886 +1 1 0.063 0.063 -204.597 1.000 1.000 270.655 C20H22O5 [M + H]+ C20H23O5+ MLPADAGLUVTHDI InChI=1S/C20H22O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-15(16)9-13-8-14(21)7-11(3)20(13,17)5/h6,8-9,11,17H,7H2,1-5H3 Virgaurenolide A CC=C(C)C(=O)OC1C2=C(C(=O)OC2=CC3=CC(=O)CC(C13C)C)C 2.300 163068850;102184031 COCONUT:(CNP0361183);TeroMol:(TKC037981);SUPERNATURAL:(SN0228927);PUBCHEM:(163068850 102184031);LOTUS:(Q105166925) 279969794 343.154 645 10.755 731131046283710346 731117874457766586 7888 +1 2 0.583 0.583 -177.948 0.029 0.018 66.399 C23H40N8O8 [M + Na]+ C23H40N8NaO8+ YNNAUACPTKNPKU InChI=1S/C23H40N8O8/c1-9(17(24)33)26-19(35)11(3)28-21(37)13(5)30-23(39)15(7)31-22(38)14(6)29-20(36)12(4)27-18(34)10(2)25-16(8)32/h9-15H,1-8H3,(H2,24,33)(H,25,32)(H,26,35)(H,27,34)(H,28,37)(H,29,36)(H,30,39)(H,31,38) Ac-Ala-Ala-Ala-Ala-Ala-Ala-Ala-NH2 CC(C(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C -2.587 101542457 PUBCHEM:(101542457) 2 579.287 645 10.755 731131070996549684 731117874495515326 7889 +1 1 0.038 0.038 -214.617 1.000 1.000 225.775 C21H18O6 [M + H]+ C21H19O6+ MACREQOMZKTDOT InChI=1S/C21H18O6/c1-3-16-20(13-4-7-17-19(10-13)25-9-8-24-17)21(23)15-6-5-14(26-12(2)22)11-18(15)27-16/h4-7,10-11H,3,8-9H2,1-2H3 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxo-4H-chromen-7-yl acetate CCC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CC4=C(C=C3)OCCO4 3.500 984168 COCONUT:(CNP0364206);SUPERNATURAL:(SN0220083);PUBCHEM:(984168);PUBMED 3145794 367.118 645 10.755 731131053216894914 731117874533264066 7890 +1 1 0.086 0.086 -237.873 0.999 0.958 44.855 C22H21NO3 [M + H]+ C22H22NO3+ RSQYELYCMWTOGL InChI=1S/C22H21NO3/c1-17(14-18-6-3-2-4-7-18)10-13-22(26)23-20-9-5-8-19(15-20)11-12-21(25)16-24/h2-15,24H,16H2,1H3,(H,23,26) (2E,4E)-N-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]-4-methyl-5-phenylpenta-2,4-dienamide CC(=CC1=CC=CC=C1)C=CC(=O)NC2=CC=CC(=C2)C=CC(=O)CO 3.900 58248667 PUBCHEM:(58248667) 2 348.160 645 10.756 731131058707238919 731117874571012806 7891 +1 1 0.990 0.990 -27.194 1.000 0.993 63.141 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.129 645 10.756 731131037886713673 731117874612955850 7892 +1 1 0.032 0.032 -456.424 1.000 0.982 54.990 C34H41N3O6 [M + H]+ C34H42N3O6+ HDFGLWBDNLOYBP InChI=1S/C34H41N3O6/c1-22(2)41-21-9-20-37-30(32(39)36-23-10-5-3-6-11-23)34-19-18-27(43-34)28(29(34)33(37)40)31(38)35-24-14-16-26(17-15-24)42-25-12-7-4-8-13-25/h4,7-8,12-19,22-23,27-30H,3,5-6,9-11,20-21H2,1-2H3,(H,35,38)(H,36,39) (1S,2S,5R,6R,7S)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide CC(C)OCCCN1C(C23C=CC(O2)C(C3C1=O)C(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)NC6CCCCC6 3.800 87049400;99756490;99756491;98180795;98180796;46503998 SUPERNATURAL:(SN0122443);PUBCHEM:(87049400 99756490 99756491 98180795 98180796 46503998) 1048578 588.308 645 10.756 731131122863313382 731117874654898894 7893 +1 1 0.025 0.035 -647.509 1.000 0.597 47.927 C32H38N2O9 [M + H]+ C32H39N2O9+ DNXIKVLOVZVMQF InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 3.838 12314696;12314697 COCONUT:(CNP0179047);SUPERNATURAL:(SN0070734);PUBCHEM:(12314696 12314697) 3145730 595.266 645 10.757 731131049655930785 731117874696841938 7894 +1 1 0.375 0.375 -234.034 1.000 1.000 156.160 C33H38N2O7 [M + H]+ C33H39N2O7+ QHDZEMRVUUTUAM InChI=1S/C33H38N2O7/c1-4-5-16-34(18-22-6-11-25(39-2)12-7-22)30(36)20-35-19-27(24-10-15-28-29(17-24)42-21-41-28)31(33(37)38)32(35)23-8-13-26(40-3)14-9-23/h6-15,17,27,31-32H,4-5,16,18-21H2,1-3H3,(H,37,38) (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid CCCCN(CC1=CC=C(C=C1)OC)C(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5 2.600 22322856;54227912 PUBCHEM:(22322856 54227912) 2 575.276 645 10.757 731131074737868908 731117874738784982 7895 +1 1 0.925 0.925 -41.516 1.000 1.000 127.884 C21H26O5 [M - H2O + H]+ C21H25O4+ YPQNDHHCUQGPFN InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3 Nectandrin D CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C 4.100 21602043;21602044;9548904;5320040;102266230;162949665;76335615;98755098;10066965;93061877;13939326;156516;26213322;26213323 COCONUT:(CNP0220354);CHEBI:(65936 182462);SUPERNATURAL:(SN0456894);PUBCHEM:(21602043 21602044 9548904 5320040 102266230 162949665 76335615 98755098 10066965 93061877 13939326 156516 26213322 26213323);DSSTox:(DTXSID40225659);LOTUS:(Q105351783 Q83104726 Q105351788 Q105351787 Q105351782 Q105351785 Q27134435 Q105351781 Q104402701 Q105351784 Q104400216 Q105351786);GNPS:(CCMSLIB00000854332 CCMSLIB00000854329);PUBMED:(null);KNAPSACK:(YPQNDHHCUQGPFN-UHFFFAOYSA-N) 137710538866 341.175 645 10.758 731131042877935466 731117874776533722 7896 +1 1 0.096 0.096 -131.989 1.000 1.000 229.605 C18H14O4 [M + H]+ C18H15O4+ YRCUGKQNIYGAON InChI=1S/C18H14O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22) C1=CC=C(C=C1)C=C(C(=CC2=CC=CC=C2)C(=O)O)C(=O)O 3.500 17972079;6994954;6271109;11231690;287391 COCONUT:(CNP0476481);SUPERNATURAL:(SN0458060);PUBCHEM:(17972079 6994954 6271109 11231690 287391);PUBMED:(null) 3145794 295.097 645 10.758 731131134758359569 731117874822671070 7897 +1 1 0.009 0.009 -554.869 1.000 0.906 45.077 C32H38N2O9 [M + Na]+ C32H38N2NaO9+ CKQOPSPKLLXMEK InChI=1S/C32H38N2O9/c1-8-14(4)32(40)43-13-20-21-17(25(35)15(5)30(28(21)38)41-9-2)11-18-24-22-23(27(37)19(33(24)7)12-34(18)20)26(36)16(6)31(29(22)39)42-10-3/h8,18-20,24,27,37H,9-13H2,1-7H3 {7,18-diethoxy-14-hydroxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate CCOC1=C(C(=O)C2=C(C1=O)C(N3CC4C(C5=C(C(C3C2)N4C)C(=O)C(=C(C5=O)C)OCC)O)COC(=O)C(=CC)C)C 1.400 163033420;163033421 COCONUT:(CNP0312520);SUPERNATURAL:(SN0048335);PUBCHEM:(163033420 163033421) 3145730 617.248 646 10.759 731131049920171948 731117874864614114 7898 +1 1 0.643 0.690 -117.546 1.000 1.000 171.420 C18H21NO3 [M + H]+ C18H22NO3+ RUXALYXWBMBHLF InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,6-dien-1-one C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 3.777 129858384;85321823;131752413;10935441 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217724);HMDB:(HMDB0038647);SUPERNATURAL:(SN0335920);FooDB:(FDB018042);PUBCHEM:(129858384 85321823 131752413 10935441);DSSTox:(DTXSID901152754);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138029301834 300.160 646 10.760 731130993628417535 731117874906557158 7899 +1 1 0.121 0.121 -80.128 1.000 1.000 64.643 C14H10O3 [M + H]+ C14H11O3+ SPTAXVKZXVZADL InChI=1S/C14H10O3/c15-8-10-2-1-3-11(6-10)12-4-5-13-14(7-12)17-9-16-13/h1-8H,9H2 3-(Benzo[1,3]dioxol-5-yl)benzaldehyde C1OC2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C=O 2.800 50998580 PUBCHEM:(50998580);DSSTox:(DTXSID60679317) 137438953474 227.071 646 10.760 731130997428457022 731117874944305898 7900 +1 1 0.040 0.040 -546.667 1.000 1.000 76.482 C36H42N2O6 [M + H]+ C36H43N2O6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 599.313 646 10.761 731131028457918192 731117874986248942 7901 +1 1 0.017 0.017 -810.033 1.000 0.995 90.232 C40H36O12 [M + H]+ C40H37O12+ CAXREMAFGQCTKM InChI=1S/C40H36O12/c1-21(41)48-29-9-7-25-13-27(20-47-35(25)16-29)32-18-33(37(46-6)19-39(32)51-24(4)44)34-14-26-8-10-30(49-22(2)42)17-36(26)52-40(34)31-12-11-28(45-5)15-38(31)50-23(3)43/h7-12,15-19,27H,13-14,20H2,1-6H3 4-[7-(acetyloxy)-2-[2-(acetyloxy)-4-methoxyphenyl]-4H-chromen-3-yl]-2-[7-(acetyloxy)-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methoxyphenyl acetate CC(=O)OC1=CC2=C(CC(CO2)C3=CC(=C(C=C3OC(=O)C)OC)C4=C(OC5=C(C4)C=CC(=C5)OC(=O)C)C6=C(C=C(C=C6)OC)OC(=O)C)C=C1 5.800 74037427;23260023 COCONUT:(CNP0241636);SUPERNATURAL:(SN0040803);PUBCHEM:(74037427 23260023) 3145730 709.228 646 10.761 731131053636325336 731117875023997682 7902 +1 1 0.347 0.416 -124.944 1.000 0.980 220.488 C20H20O5 [M + H]+ C20H21O5+ VJRFPARLIPMNRA InChI=1S/C20H20O5/c1-3-17-19(24-11-22-17)7-13(1)5-15-9-21-10-16(15)6-14-2-4-18-20(8-14)25-12-23-18/h1-4,7-8,15-16H,5-6,9-12H2 Dehydroxycubebin C1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 3.900 102531251;14183775;14183776;101904706;11244709 COCONUT:(CNP0263456);SUPERNATURAL:(SN0392111);PUBCHEM:(102531251 14183775 14183776 101904706 11244709);LOTUS:(Q105287471 Q104398840);PUBMED:(null);KNAPSACK:(VJRFPARLIPMNRA-UHFFFAOYSA-N) 271581266 341.139 646 10.762 731131008694357688 731117875065940726 7903 +1 1 0.261 0.261 -222.452 1.000 1.000 161.815 C32H34N2O6 [M + H]+ C32H35N2O6+ IEIIDTPGDULIBF InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2 Chabamide G C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 4.500 102480094;162945749;162945750 COCONUT:(CNP0216231);SUPERNATURAL:(SN0143350);PUBCHEM:(102480094 162945749 162945750);LOTUS:(Q105111785) 271581186 543.250 646 10.762 731131320683468464 731117875107883770 7904 +1 1 0.075 0.075 -375.757 1.000 1.000 42.806 C28H30N2O4 [M + H]+ C28H31N2O4+ ISUCEGSINPVOBA InChI=1S/C28H30N2O4/c31-25-21-13-11-19(29-27(33)17-7-3-1-4-8-17)15-23(21)26(32)24-16-20(12-14-22(24)25)30-28(34)18-9-5-2-6-10-18/h11-18H,1-10H2,(H,29,33)(H,30,34) 2,7-Bis(cyclohexanecarbonamido)anthraquinone C1CCC(CC1)C(=O)NC2=CC3=C(C=C2)C(=O)C4=C(C3=O)C=C(C=C4)NC(=O)C5CCCCC5 5.400 44243425 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44243425);PUBMED:(null) 16777282 459.228 646 10.768 731131056064827375 731117875145632510 7905 +1 2 0.024 0.024 -489.712 0.059 0.065 46.221 C36H41NO5 [M + Na]+ C36H41NNaO5+ GULXPKQSOFISAH InChI=1S/C36H41NO5/c1-4-37-20-34(3)16-15-29(41-32(39)22-11-7-5-8-12-22)36-27(34)17-25(30(36)37)35-19-24(26(38)18-28(35)36)21(2)31(35)42-33(40)23-13-9-6-10-14-23/h5-14,24-31,38H,2,4,15-20H2,1,3H3 16-(benzoyloxy)-11-ethyl-4-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1⁵,⁸.0¹,¹⁰.0²,⁸.0¹³,¹⁷]nonadecan-7-yl benzoate CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6OC(=O)C7=CC=CC=C7)O)OC(=O)C8=CC=CC=C8)C 5.700 124511550;124524856;163078985;16401377;135639019;71753185;98137200;98137201;3752227 COCONUT:(CNP0383242);TeroMol:(TKC201361 TKC201362);SUPERNATURAL:(SN0115650);PUBCHEM:(124511550 124524856 163078985 16401377 135639019 71753185 98137200 98137201 3752227) 11534338 590.287 646 10.768 731131057310535676 731117875183381250 7906 +1 1 0.054 0.054 -318.974 0.998 0.997 40.091 C26H25NO6 [M + H]+ C26H26NO6+ KDQRBFTYTFZCDT InChI=1S/C26H25NO6/c1-16(17-11-12-23(24(13-17)31-2)32-15-25(28)29)27-26(30)33-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-13,16,22H,14-15H2,1-2H3,(H,27,30)(H,28,29) 2-{4-[1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)ethyl]-2-methoxyphenoxy}acetic acid CC(C1=CC(=C(C=C1)OCC(=O)O)OC)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 4.500 132301013 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(132301013) 67108866 448.176 646 10.771 731131080752500899 731117875263073034 7908 +1 1 0.241 0.241 -312.019 1.000 1.000 51.421 C29H38N2O6 [M + H]+ C29H39N2O6+ PTDCUENKRVJVCQ InChI=1S/C29H38N2O6/c1-18(2)17-37-22-11-10-21(15-19(22)3)27(32)25-26(20-9-12-23(35-6)24(16-20)36-7)31(29(34)28(25)33)14-8-13-30(4)5/h9-12,15-16,18,26,32H,8,13-14,17H2,1-7H3 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-{hydroxy[3-methyl-4-(2-methylpropoxy)phenyl]methylidene}pyrrolidine-2,3-dione CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCN(C)C)C3=CC(=C(C=C3)OC)OC)O)OCC(C)C 5.000 4431291;5448888;5448889;4758721;6108623;5768397;3148740;1168822;1168826 COCONUT:(CNP0334547);SUPERNATURAL:(SN0294484);PUBCHEM:(4431291 5448888 5448889 4758721 6108623 5768397 3148740 1168822 1168826) 3145730 511.281 646 10.772 731131022489423577 731117875300821774 7909 +1 1 0.068 0.068 -415.032 1.000 1.000 54.790 C27H31NO6 [M + H]+ C27H32NO6+ SVIQUAYHRFGKFF InChI=1S/C27H31NO6/c1-16-19-13-18-8-10-27(2,3)34-22(18)15-23(19)33-26(30)20(16)14-25(29)28-11-9-17-6-7-21(31-4)24(12-17)32-5/h6-7,12-13,15H,8-11,14H2,1-5H3,(H,28,29) N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}ethanimidic acid CC1=C(C(=O)OC2=C1C=C3CCC(OC3=C2)(C)C)CC(=O)NCCC4=CC(=C(C=C4)OC)OC 3.900 4869175 COCONUT:(CNP0340609);SUPERNATURAL:(SN0356333);PUBCHEM:(4869175) 3145730 466.223 646 10.774 731131005099839134 731117875338570514 7910 +1 1 0.121 0.121 -443.144 1.000 0.442 119.343 C29H37N5O6 [M + Na]+ C29H37N5NaO6+ KRKLZVASLHEONG InChI=1S/C29H37N5O6/c1-19-7-4-5-8-22(19)30-29(39)31-23-11-10-21(17-25(23)40-3)18-26(35)34-12-6-9-24(34)27(36)33-15-13-32(14-16-33)20(2)28(37)38/h4-5,7-8,10-11,17,20,24H,6,9,12-16,18H2,1-3H3,(H,37,38)(H2,30,31,39) 2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)propanoic acid CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)N3CCCC3C(=O)N4CCN(CC4)C(C)C(=O)O)OC -0.200 23647853 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23647853) 16777218 574.264 647 10.782 731131159693496984 731117875376319254 7911 +1 1 0.165 0.165 -205.928 0.982 0.842 64.562 C27H31NO6 [M + Na]+ C27H31NNaO6+ JMPWFQNMSFPUDF InChI=1S/C27H31NO6/c1-5-33-22-9-7-16(13-24(22)31-3)18-11-20-27(21(29)12-18)19(15-26(30)28-20)17-8-10-23(34-6-2)25(14-17)32-4/h7-10,13-14,18-19H,5-6,11-12,15H2,1-4H3,(H,28,30) 4,7-Bis(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione CCOC1=C(C=C(C=C1)C2CC3=C(C(CC(=O)N3)C4=CC(=C(C=C4)OCC)OC)C(=O)C2)OC 3.200 17062888 PUBCHEM:(17062888) 2 488.205 647 10.783 731131035479183144 731117875414067994 7912 +1 1 0.696 0.696 -241.891 1.000 1.000 69.778 C21H27NO4 [M - H2O + H]+ C21H26NO3+ YANLHWHHTGIJFK InChI=1S/C21H27NO4/c1-2-3-4-16(6-8-21(24)22-11-9-18(23)10-12-22)13-17-5-7-19-20(14-17)26-15-25-19/h5-8,13-14,18,23H,2-4,9-12,15H2,1H3 (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one CCCCC(=CC1=CC2=C(C=C1)OCO2)C=CC(=O)N3CCC(CC3)O 4.300 44565530 PUBCHEM:(44565530);PUBMED:(null) 66 340.191 647 10.785 731131006865641136 731117875527314214 7915 +1 1 0.014 0.014 -457.503 1.000 0.964 81.752 C26H37NO8 [M + H]+ C26H38NO8+ IWDNFYTUTCUHPW InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h7-8,14-21,29-30H,6,9-12H2,1-5H3 Siwanine B CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)O)OCO5)OC(=O)C)OC)C -0.100 163104484;163104485;102317249 COCONUT:(CNP0424730);SUPERNATURAL:(SN0156859);PUBCHEM:(163104484 163104485 102317249);LOTUS:(Q105121517 Q105121515);KNAPSACK:(IWDNFYTUTCUHPW-UHFFFAOYSA-N) 271581202 492.260 647 10.785 731131053149786039 731117875489565474 7914 +1 1 0.866 0.950 -8.961 1.000 1.000 182.856 C20H18O6 [M - H2O + H]+ C20H17O5+ PEYUIKBAABKQKQ InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2 Fagarol C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 2.700 101066122;101066124;7059610;7059611;7566371;102004873;124406586;16758123;25245913;60065985;143254810;44714838;11314204;10882750;10937118;5204;130392397;72307;101612;233333;382073;12308623;11869417;18660958 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0034256 HMDB0242327);BloodExposome:(72307 11869417 5204 10937118 233333 102004873);SUPERNATURAL:(SN0283604);MESH:(5204 72307 101612 233333 10937118 11314204 11869417 102004873);FooDB:(FDB000867 FDB012573);PUBCHEM:(101066122 101066124 7059610 7059611 7566371 102004873 124406586 16758123 25245913 60065985 143254810 44714838 11314204 10882750 10937118 5204 130392397 72307 101612 233333 382073 12308623 11869417 18660958);GNPS:(CCMSLIB00000848616);COCONUT:(CNP0123354);NORMAN:(NS00096653);METACYC:(CPD-19802 CPD-19803 CPD-19804 CPD-8922);PLANTCYC:(CPD-8922);CHEBI:(66470);KEGG:(C10882);DSSTox:(DTXSID201033462 DTXSID301030528 DTXSID501033823 DTXSID50871787 DTXSID80231219);LOTUS:(Q3511416 Q104394002 Q105207550 Q104253528 Q27273279 Q27256222 Q105207572 Q105207560 Q102015395);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(PEYUIKBAABKQKQ-UHFFFAOYSA-N) 138302331262 337.108 647 10.786 731131021138857678 731117875602811694 7917 +1 1 0.677 0.677 -145.238 1.000 0.997 51.055 C24H30O7 [M + H]+ C24H31O7+ IPLYBANWKWSLTE InChI=1S/C24H30O7/c1-25-19-13-17(14-20(26-2)23(19)29-5)9-7-11-31-12-8-10-18-15-21(27-3)24(30-6)22(16-18)28-4/h7-10,13-16H,11-12H2,1-6H3 1,2,3-Trimethoxy-5-[3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]prop-1-enyl]benzene COC1=CC(=CC(=C1OC)OC)C=CCOCC=CC2=CC(=C(C(=C2)OC)OC)OC 4.200 162513333 PUBCHEM:(162513333) 2 431.207 647 10.787 731131055955775459 731117875644754738 7918 +1 1 0.220 0.220 -368.259 1.000 0.999 51.674 C30H40N2O7 [M + H]+ C30H41N2O7+ AMGMEJZMJQUMLN InChI=1S/C30H40N2O7/c1-5-7-13-31(14-8-6-2)27(33)18-32-17-22(20-9-12-24-26(15-20)39-19-38-24)28(30(34)35)29(32)21-10-11-23(36-3)25(16-21)37-4/h9-12,15-16,22,28-29H,5-8,13-14,17-19H2,1-4H3,(H,34,35) 4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(3,4-dimethoxy-phenyl)-pyrrolidine-3-carboxylic acid CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC(=C(C=C2)OC)OC)C(=O)O)C3=CC4=C(C=C3)OCO4 2.400 22322456;53650389;102023890;69273037;11827657 PUBCHEM:(22322456 53650389 102023890 69273037 11827657);PUBMED:(null) 66 541.292 647 10.787 731131044035563381 731117875682503478 7919 +1 1 0.204 0.204 -121.039 1.000 0.850 81.802 C24H30O8 [M + Na]+ C24H30NaO8+ VUNCHONBJWJYID InChI=1S/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3 (-)-Cubebininolide COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC 3.900 9981005;10095095;13916150;13916152 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0260317);HMDB:(HMDB0032728);CHEBI:(191572);SUPERNATURAL:(SN0400483);FooDB:(FDB010689);PUBCHEM:(9981005 10095095 13916150 13916152);DSSTox:(DTXSID401153719 DTXSID70433624);LOTUS:(Q82247817 Q104399135);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 469.184 647 10.787 731131126784987638 731117875724446522 7920 +1 1 0.100 0.139 -298.101 1.000 0.137 126.907 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.261 647 10.788 731131271601722692 731117875762195262 7921 +1 1 0.586 0.586 -93.737 1.000 1.000 130.632 C20H14O4 [M + H]+ C20H15O4+ SRXZKPBECMPHAW InChI=1S/C20H14O4/c1-2-13(15-4-6-17-19(9-15)23-11-21-17)8-14(3-1)16-5-7-18-20(10-16)24-12-22-18/h1-10H,11-12H2 5-[3-(1,3-Benzodioxol-5-yl)phenyl]-1,3-benzodioxole C1OC2=C(O1)C=C(C=C2)C3=CC(=CC=C3)C4=CC5=C(C=C4)OCO5 4.800 164522586 PUBCHEM:(164522586) 2 319.097 647 10.788 731131062054293522 731117875837692742 7923 +1 1 0.510 0.658 -73.763 1.000 1.000 228.547 C22H26O6 [M + H]+ C22H27O6+ WHNJCTMEGTVMBR InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(23-3)22(25-5)19(10-15)24-4)28-20(12)14-6-7-16-17(8-14)27-11-26-16/h6-10,12-13,20-21H,11H2,1-5H3 5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 154809472;77106968;102445801;162900930;138108114 COCONUT:(CNP0168971);SUPERNATURAL:(SN0410471);PUBCHEM:(154809472 77106968 102445801 162900930 138108114);LOTUS:(Q105305444) 271581186 387.181 647 10.788 731131082455388345 731117875879635786 7924 +1 1 0.127 0.127 -200.394 1.000 1.000 176.576 C20H27NO2 [M + H]+ C20H28NO2+ SNXWLZUUKLADHX InChI=1S/C20H27NO2/c1-3-7-17(16-18-8-11-19(23-2)12-9-18)10-13-20(22)21-14-5-4-6-15-21/h8-13,16H,3-7,14-15H2,1-2H3 (E,4E)-4-[(4-methoxyphenyl)methylidene]-1-piperidin-1-ylhept-2-en-1-one CCCC(=CC1=CC=C(C=C1)OC)C=CC(=O)N2CCCCC2 4.900 73153096;11956972 PUBCHEM:(73153096 11956972);PUBMED:(null) 66 314.212 647 10.791 731131033272979221 731117875959327570 7926 +1 1 0.611 0.611 -51.227 1.000 1.000 175.881 C22H24O7 [M + H]+ C22H25O7+ ISBKEYQPAWAMRF InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3 4-methoxy-6-[5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C 4.100 74317763;162852256;162852257;641713;24796714 COCONUT:(CNP0114716);CHEBI:(69323);SUPERNATURAL:(SN0153839);PUBCHEM:(74317763 162852256 162852257 641713 24796714);LOTUS:(Q105119373 Q27137665 Q105119374);PUBMED:(null) 271581282 401.161 647 10.791 731131142190666279 731117875917384526 7925 +1 1 0.128 0.128 -77.531 1.000 0.999 115.783 C18H18O3 [M + H]+ C18H19O3+ YATLUSLKVCNQIY InChI=1S/C18H18O3/c1-11-9-15(13(3)19)5-7-17(11)21-18-8-6-16(14(4)20)10-12(18)2/h5-10H,1-4H3 1-[4-(4-Acetyl-2-methylphenoxy)-3-methylphenyl]ethanone CC1=C(C=CC(=C1)C(=O)C)OC2=C(C=C(C=C2)C(=O)C)C 3.500 57082138 PUBCHEM:(57082138) 2 283.133 647 10.791 731131077883596941 731117875997076310 7927 +1 1 0.034 0.053 -432.067 0.578 0.359 48.924 C27H22N2O7 [M + H]+ C27H23N2O7+ ZHUXRTGHQPBUGS InChI=1S/C27H22N2O7/c1-33-17-12-8-16(9-13-17)29-26(31)25-22(15-6-10-18(11-7-15)34-14-21(28)30)23-24(36-25)19-4-2-3-5-20(19)35-27(23)32/h2-13,22,25H,14H2,1H3,(H2,28,30)(H,29,31) 3-[4-(carbamoylmethoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxamide COC1=CC=C(C=C1)NC(=O)C2C(C3=C(O2)C4=CC=CC=C4OC3=O)C5=CC=C(C=C5)OCC(=O)N 2.900 97424514;97424515;97424516;97424517;71826624 COCONUT:(CNP0243771);SUPERNATURAL:(SN0470765);PUBCHEM:(97424514 97424515 97424516 97424517 71826624) 3145730 487.150 647 10.791 731131151451689540 731117876034825050 7928 +1 1 0.151 0.151 -117.987 1.000 1.000 197.215 C13H14O3 [M + H]+ C13H15O3+ NKUGIFTZCJFJTF InChI=1S/C13H14O3/c1-9(5-4-6-11(3)14)12-8-7-10(2)13(15)16-12/h4-8H,1-3H3 CC1=CC=C(OC1=O)C(=CC=CC(=O)C)C 2.500 163111564 COCONUT:(CNP0431948);TeroMol:(TKC056690);SUPERNATURAL:(SN0248281);PUBCHEM:(163111564) 11534338 219.102 648 10.792 731131036146077502 731117876072573790 7929 +1 1 0.071 0.099 -352.623 0.821 0.788 64.979 C27H22N2O7 [M - H2O + Na]+ C27H20N2NaO6+ XHNPKGJXYIXEDX InChI=1S/C27H22N2O7/c1-33-20-13-15(11-12-19(20)34-14-21(28)30)22-23-24(17-9-5-6-10-18(17)35-27(23)32)36-25(22)26(31)29-16-7-3-2-4-8-16/h2-13,22,25H,14H2,1H3,(H2,28,30)(H,29,31) 3-[4-(carbamoylmethoxy)-3-methoxyphenyl]-4-oxo-N-phenyl-2H,3H,4H-furo[3,2-c]chromene-2-carboxamide COC1=C(C=CC(=C1)C2C(OC3=C2C(=O)OC4=CC=CC=C43)C(=O)NC5=CC=CC=C5)OCC(=O)N 2.900 97425471;97425472;97425473;97425474;71825774 COCONUT:(CNP0247048);SUPERNATURAL:(SN0430389);PUBCHEM:(97425471 97425472 97425473 97425474 71825774) 3145730 491.121 648 10.792 731131040462016340 731117876110322530 7930 +1 1 0.064 0.064 -243.355 1.000 0.845 28.848 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ HXWKOZXSDVTPBD InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36) Benzoic acid, 2,2'-((1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl)diimino)bis-, bis(1,1-dimethylethyl) ester CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C 7.000 3063814 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3063814);DSSTox:(DTXSID70144081) 137506062338 565.232 648 10.793 731131085198463172 731117876148071270 7931 +1 1 0.089 0.089 -209.804 1.000 0.500 235.312 C21H26O6 [M + H]+ C21H27O6+ KBIHHHDCLJQNHG InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3 Machilin H CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 53359707;154496582;154497771;154497854;162968727;13870578;13870579;13870580;13870581;13870582 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0240263);HMDB:(HMDB0033534);CHEBI:(175814 68166);SUPERNATURAL:(SN0180952);MESH:(13870578);FooDB:(FDB011594 FDB018407 FDB018408 FDB018409);PUBCHEM:(53359707 154496582 154497771 154497854 162968727 13870578 13870579 13870580 13870581 13870582);DSSTox:(DTXSID101109032);LOTUS:(Q105138255 Q105138262 Q105138256 Q105138258 Q105138260 Q27136657 Q105138261 Q105138259);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KBIHHHDCLJQNHG-UHFFFAOYSA-N) 138297737342 375.181 648 10.794 731131259173999841 731117876231957358 7933 +1 1 0.250 0.284 -130.854 1.000 1.000 59.970 C20H16O6 [M + H]+ C20H17O6+ CMJGAYUQSLJSCR InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2 Savinin C1C(C(=CC2=CC3=C(C=C2)OCO3)C(=O)O1)CC4=CC5=C(C=C4)OCO5 3.600 6509497;5281867;5321147;6244260;100949515;129317153;44560359;98946;289044 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0241944);BloodExposome:(5281867);CHEBI:(9044);SUPERNATURAL:(SN0049741);KEGG:(C10880);MESH:(5281867 100949515);PUBCHEM:(6509497 5281867 5321147 6244260 100949515 129317153 44560359 98946 289044);DSSTox:(DTXSID201019951);LOTUS:(Q27108247 Q104396743 Q110174446 Q104399761 Q104964661 Q104964637 Q104964678 Q104396942);GNPS:(CCMSLIB00000080592);PUBMED;KNAPSACK:(CMJGAYUQSLJSCR-UHFFFAOYSA-N) 137731510646 353.102 648 10.794 731131331353777994 731117876269706098 7934 +1 1 0.486 0.486 -123.239 1.000 1.000 201.552 C20H20O4 [M + H]+ C20H21O4+ FZVZHTXMZBGXPZ InChI=1S/C20H20O4/c1-5-6-13-9-15(21)11-16-12(2)19(24-20(13)16)14-7-8-17(22-3)18(10-14)23-4/h5,7-11,21H,1,6H2,2-4H3 2-(3,4-dimethoxyphenyl)-3-methyl-7-(prop-2-en-1-yl)-1-benzofuran-5-ol CC1=C(OC2=C(C=C(C=C12)O)CC=C)C3=CC(=C(C=C3)OC)OC 5.000 101663384 COCONUT:(CNP0209484);SUPERNATURAL:(SN0099990);PUBCHEM:(101663384);LOTUS:(Q105005203) 271581186 325.144 648 10.795 731131046208212864 731117876307454838 7935 +1 1 0.019 0.019 -612.230 1.000 0.999 37.298 C29H32N2O5 [M + H]+ C29H33N2O5+ MRJCPWMBHXTRFB InChI=1S/C29H32N2O5/c1-31(2)20-10-13-26-24(14-20)25-15-23(35-27(18-32)29(25)36-26)16-28(33)30-17-19-8-11-22(12-9-19)34-21-6-4-3-5-7-21/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33) 2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide CN(C)C1=CC2=C(C=C1)OC3C2CC(OC3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5 3.600 60185733;54646218;54646219;54646220;54646221;54646222;54646223;54646224 BloodExposome:(54646219);CHEBI:(95462 102962 101098 101399 100783 97529 95442);PUBCHEM:(60185733 54646218 54646219 54646220 54646221 54646222 54646223 54646224) 4194338 489.239 648 10.795 731131337070614391 731117876349397882 7936 +1 1 -Infinity -Infinity -299.114 1.000 1.000 143.839 C13H22N3O5 [M + H]+ C13H23N3O5+ YDSWFQCVHNLPJH InChI=1S/C13H22N3O5/c14-10(2-1-6-17)11(19)8-9(13(15)21)3-4-12(20)16-5-7-18/h6,9-10,14,18H,1-5,7-8H2,(H2,15,21)(H,16,20) C(CC(C(=O)CC(CCC(=O)NCCO)C(=O)N)[NH])C=O -3.400 58152092 PUBCHEM:(58152092) 2 301.163 648 10.795 731131068526104616 731117876387146622 7937 +1 1 0.064 0.064 -168.752 1.000 1.000 99.153 C18H22O3 [M + H]+ C18H23O3+ LVIKLQYTWXKEKV InChI=1S/C18H22O3/c1-11(2)6-7-14-9-15(13(5)19)10-16(18(14)21)17(20)8-12(3)4/h6,8-10,21H,7H2,1-5H3 1-[5-acetyl-2-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-methylbut-2-en-1-one CC(=CCC1=C(C(=CC(=C1)C(=O)C)C(=O)C=C(C)C)O)C 4.900 129835169 COCONUT:(CNP0276065);SUPERNATURAL:(SN0216407);PUBCHEM:(129835169);LOTUS:(Q105157864) 271581186 287.165 648 10.795 731131053346918348 731117876424895362 7938 +1 1 0.097 0.097 -141.102 1.000 1.000 142.498 C18H18O4 [M + H]+ C18H19O4+ MINRQLDDFIBLCI InChI=1S/C18H18O4/c1-3-21-15-9-5-13(6-10-15)17(19)18(20)14-7-11-16(12-8-14)22-4-2/h5-12H,3-4H2,1-2H3 1,2-Bis(4-ethoxyphenyl)ethane-1,2-dione CCOC1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)OCC 3.866 4369935 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(4369935);DSSTox:(DTXSID10402490);PUBMED:(null) 137455730754 299.128 648 10.795 731131269613622573 731117876466838406 7939 +1 1 -Infinity -Infinity -512.249 1.000 0.129 97.020 C22H27O6 [M + H]+ C22H28O6+ BACYOAZXDHZMEZ InChI=1S/C22H27O6/c1-13-7-9-17-15(8-10-18(23)14-5-3-4-6-14)19(24)25-20-22(17)16(13)11-12-21(2,26-20)27-28-22/h3-6,13,15-17,20H,7-12H2,1-2H3 CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)CCC(=O)[C]5[CH][CH][CH][CH]5 3.800 10553670;10625452 PUBCHEM:(10553670 10625452) 2 388.188 648 10.795 731131280804025724 731117876508781450 7940 +1 2 0.006 0.005 -284.229 0.426 0.067 194.583 C22H24NO2 [M + Na]+ C22H24NNaO2+ FHQADVMGAVYPEY InChI=1S/C22H24NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16-17H,1-4H3 CC(C)[C]=CC(C)(C)C(=NOC(=O)C1=CC=CC=C1)C2=CC=CC=C2 6.300 101003643 PUBCHEM:(101003643) 2 357.170 648 10.797 731131064893837342 731117876546530190 7941 +1 1 0.712 0.916 -21.205 1.000 0.500 182.400 C23H30O7 [M + H]+ C23H31O7+ BJMZZPKIBSAQBA InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3 Rel-(7R8S7'S8'S)-4'-Hydroxy-3453'5'-Pentamethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 102520995;14352166;14352167;162936778;76335614;24796592 COCONUT:(CNP0206961);SUPERNATURAL:(SN0027293);PUBCHEM:(102520995 14352166 14352167 162936778 76335614 24796592);LOTUS:(Q104937190 Q103816797 Q104937189 Q104937191);PUBMED:(null) 271581250 419.207 648 10.797 731131283136058768 731117876588473234 7942 +1 1 0.192 0.192 -360.186 1.000 0.916 28.587 C29H30N2O5 [M + Na]+ C29H30N2NaO5+ WFRBSQHHMFVGHZ InChI=1S/C29H30N2O5/c1-6-18-7-9-19(10-8-18)29(32)31-23-17-28(36-5)26(34-3)15-21(23)13-24-22-16-27(35-4)25(33-2)14-20(22)11-12-30-24/h7-12,14-17H,6,13H2,1-5H3,(H,31,32) N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-ethylbenzamide CCC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2CC3=NC=CC4=CC(=C(C=C43)OC)OC)OC)OC 5.600 1751154 COCONUT:(CNP0376204);SUPERNATURAL:(SN0409002);PUBCHEM:(1751154) 3145730 509.205 648 10.797 731131298789201456 731117876626221974 7943 +1 1 0.074 0.098 -444.258 1.000 0.999 49.184 C29H30N2O5 [M + H]+ C29H31N2O5+ VAZXOAQKSHWHQJ InChI=1S/C29H30N2O5/c1-20(2)24-13-10-21(3)16-26(24)35-19-28(32)31-30-18-23-11-14-25(27(17-23)34-4)36-29(33)15-12-22-8-6-5-7-9-22/h5-18,20H,19H2,1-4H3,(H,31,32) [2-Methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate CC1=CC(=C(C=C1)C(C)C)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C=CC3=CC=CC=C3)OC 6.200 4201043;9652877;6034953 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4201043 9652877 6034953) 67108866 487.223 648 10.797 731131075706753143 731117876663970714 7944 +1 1 0.045 0.045 -362.294 1.000 0.996 118.796 C25H37NO7 [M + H]+ C25H38NO7+ AWAJVKDEQJMYIO InChI=1S/C25H37NO7/c1-22-7-6-16(29-3)24-14-8-13-15(28-2)9-23(17(14)18(13)30-4)25(33-12-32-23,20(31-5)19(22)24)21(24)26(10-22)11-27/h11,13-21H,6-10,12H2,1-5H3 CC12CCC(C34C1C(C5(C3N(C2)C=O)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)OC 0.468 TeroMol:(TKC121559) 8388608 464.265 648 10.797 731131072053514313 731117876701719454 7945 +1 1 0.177 0.395 -199.381 1.000 0.330 183.580 C23H28O6 [M + H]+ C23H29O6+ RTZKSTLPRTWFEV InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 Gomisin N CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3 5.100 14515706;14515707;108130;158103;174277 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0257360);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(108130 158103 174277 14515707);SUPERNATURAL:(SN0335273);MESH:(108130 158103 174277);FooDB:(FDB029997);PUBCHEM:(14515706 14515707 108130 158103 174277);GNPS:(CCMSLIB00000847848 CCMSLIB00000847849);COCONUT:(CNP0234923);CHEBI:(5517 4410 132471);KEGG:(C10555 C10621);DSSTox:(DTXSID10231747 DTXSID60976772);LOTUS:(Q83112677 Q72507130 Q27106787 Q104397518);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RTZKSTLPRTWFEV-UHFFFAOYSA-N) 138369044862 401.197 648 10.798 731131073794150484 731117876739468194 7946 +1 1 0.347 0.347 -108.337 1.000 1.000 173.799 C9H17NO2 [M + K]+ C9H17KNO2+ UGJMXCAKCUNAIE InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 2-[1-(aminomethyl)cyclohexyl]acetic acid C1CCC(CC1)(CC(=O)O)CN 0.845 6919078;75125729;5248227;124091179;162641874;25216749;25216750;25216881;25216882;25216883;25216884;25217256;25217257;25217738;25217864;25217865;25217866;25217867;25217868;25217870;60070894;129285685;90964273;45039319;3446;123478465;71317021 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0005015);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(3446);SUPERNATURAL:(SN0369713);HSDB:(60142-96-3);MESH:(3446);FooDB:(FDB023587);PUBCHEM:(6919078 75125729 5248227 124091179 162641874 25216749 25216750 25216881 25216882 25216883 25216884 25217256 25217257 25217738 25217864 25217865 25217866 25217867 25217868 25217870 60070894 129285685 90964273 45039319 3446 123478465 71317021);COCONUT:(CNP0330356);NORMAN:(NS00000335 NS00078374 NS00093634 NS00103949);METACYC:(CPD-16562);CHEBI:(42797);KEGG:(C07018);DSSTox:(DTXSID0020074 DTXSID20661990 DTXSID30735939 DTXSID80208880);PUBCHEMANNOTATIONDRUG;PUBMED 138100869998 210.089 648 10.798 731131153972466265 731117876785605542 7947 +1 1 0.014 0.014 -539.869 0.999 0.679 26.409 C24H35NO6 [M + H]+ C24H36NO6+ VOXUPDHYBHIXPH InChI=1S/C24H35NO6/c1-11(26)31-19-17-21-24(15(29-4)6-7-22(2,10-25-21)20(19)24)13-8-12-14(28-3)9-23(17,30-5)16(13)18(12)27/h10,12-21,27H,6-9H2,1-5H3 Peregrinine CC(=O)OC1C2C3C4(C1C(CCC4OC)(C=N3)C)C5CC6C(CC2(C5C6O)OC)OC 0.400 163106323;163106324;101929537 COCONUT:(CNP0426291);SUPERNATURAL:(SN0396175);PUBCHEM:(163106323 163106324 101929537);LOTUS:(Q105290517);KNAPSACK:(VOXUPDHYBHIXPH-UHFFFAOYSA-N) 271581202 434.255 648 10.799 731131076084240514 731117876831742890 7948 +1 1 0.019 0.019 -201.097 0.996 0.001 53.205 C16H39NO3Si2 [M + H]+ C16H40NO3Si2+ VFBQFOZYILIVEX InChI=1S/C16H39NO3Si2/c1-7-18-22(19-8-2,20-9-3)16-14-13-15-17-21(10-4,11-5)12-6/h17H,7-16H2,1-6H3 4-triethoxysilyl-N-triethylsilylbutan-1-amine CCO[Si](CCCCN[Si](CC)(CC)CC)(OCC)OCC 5.723 153999831 PUBCHEM:(153999831) 2 350.254 648 10.802 731131071327899711 731117876924017586 7950 +1 1 0.989 0.989 -65.780 1.000 1.000 92.660 C18H25NO3 [M + H]+ C18H26NO3+ PWLZXPUSJOUTMB InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20) Pipercallosidine CC(C)CNC(=O)C=CCCCCC1=CC2=C(C=C1)OCO2 4.418 5372065;584591 COCONUT:(CNP0274583);CHEBI:(69688);SUPERNATURAL:(SN0296991);PUBCHEM:(5372065 584591);LOTUS:(Q105215894 Q27138030);GNPS:(CCMSLIB00000855537);PUBMED:(null);KNAPSACK:(PWLZXPUSJOUTMB-UHFFFAOYSA-N) 271585394 304.191 648 10.802 731131284352406967 731117876877880238 7949 +1 1 0.341 0.341 -263.578 0.999 0.500 63.706 C26H31NO5 [M + H]+ C26H32NO5+ RCWPSTBWUZGDRM InChI=1S/C26H31NO5/c1-5-31-15-7-14-27-23(19-10-8-17(3)9-11-19)22(25(29)26(27)30)24(28)20-12-13-21(32-6-2)18(4)16-20/h8-13,16,23,28H,5-7,14-15H2,1-4H3 (5R)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione CCOCCCN1C(C(=C(C2=CC(=C(C=C2)OCC)C)O)C(=O)C1=O)C3=CC=C(C=C3)C 4.600 7829949;7829950;5826043;3437618 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(7829949 7829950 5826043 3437618) 67108866 438.228 648 10.803 731131159060157051 731117876970154934 7951 +1 1 0.422 0.872 -64.544 1.000 1.000 232.450 C22H28O6 [M + H]+ C22H29O6+ XEDYWOVSWKYCOS InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3 4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-methoxyphenol CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 154497799;154497855;14015414;14015416;14015417;102446654;162941216;162941217;162941218 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0211591);HMDB:(HMDB0033539);CHEBI:(175946);SUPERNATURAL:(SN0427728);FooDB:(FDB011601);PUBCHEM:(154497799 154497855 14015414 14015416 14015417 102446654 162941216 162941217 162941218);DSSTox:(DTXSID101112499 DTXSID901317584);LOTUS:(Q105326292 Q105326291 Q105326295 Q110198716 Q105326293);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(XEDYWOVSWKYCOS-UHFFFAOYSA-N) 138297737274 389.197 648 10.805 731131089413738714 731117877049846718 7953 +1 1 0.148 0.213 -185.487 1.000 0.498 181.470 C23H30O8 [M + H]+ C23H31O8+ XYZHIKQPDFXBSJ InChI=1S/C23H30O8/c1-26-18-8-13(7-17(25)22(18)29-4)6-15-12-31-21(16(15)11-24)14-9-19(27-2)23(30-5)20(10-14)28-3/h7-10,15-16,21,24-25H,6,11-12H2,1-5H3 5-{[4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl}-2,3-dimethoxyphenol COC1=CC(=CC(=C1OC)O)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC 2.700 14655035;14655036;162858780 COCONUT:(CNP0121704);SUPERNATURAL:(SN0443837);PUBCHEM:(14655035 14655036 162858780);LOTUS:(Q105344758) 271581186 435.202 648 10.807 731131130798936577 731117877091789762 7954 +1 1 0.112 0.112 -337.734 1.000 1.000 60.089 C21H27NO4 [M + Na]+ C21H27NNaO4+ BGRJFGWDFMYSGC InChI=1S/C21H27NO4/c1-16(23)26-19-10-7-17(8-11-19)9-12-21(24)25-15-18-5-4-14-22-13-3-2-6-20(18)22/h7-12,18,20H,2-6,13-15H2,1H3 (E)-(4-Acetoxycinnamoyl)-Epilupinine CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC2CCCN3C2CCCC3 3.600 163003835;163003836;163003837 COCONUT:(CNP0277899);SUPERNATURAL:(SN0025028);PUBCHEM:(163003835 163003836 163003837);LOTUS:(Q104935700);KNAPSACK:(BGRJFGWDFMYSGC-UHFFFAOYSA-N) 271581202 380.184 648 10.807 731131094295908614 731117877129538502 7955 +1 2 0.072 0.072 -283.533 0.096 0.032 97.127 C18H25NO3 [M + Na]+ C18H25NNaO3+ WWFOMDYINFXROF InChI=1S/C18H25NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h7,9H,6,8,10,19H2,1-5H3 2-Amino-5-[(2e)-3,7-Dimethylocta-2,6-Dien-1-Yl]-3-Methoxy-6-Methylcyclohexa-2,5-Diene-1,4-Dione CC1=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)CCC=C(C)C 3.900 101339571 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC092518);PUBCHEM:(101339571) 25165826 326.173 648 10.808 731131078193975450 731117877163092938 7956 +1 1 0.182 0.182 -188.636 1.000 1.000 127.624 C14H14O3 [M + H]+ C14H15O3+ MAUYXMGQVSFHJC InChI=1S/C14H14O3/c1-10(2)7-12(15)5-3-11-4-6-13-14(8-11)17-9-16-13/h3-8H,9H2,1-2H3 1-(1,3-Benzodioxol-5-yl)-5-methyl-1,4-hexadien-3-one CC(=CC(=O)C=CC1=CC2=C(C=C1)OCO2)C 3.261 6446308 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6446308) 67108866 231.102 649 10.809 731131082237284526 731117877200841678 7957 +1 1 0.287 0.287 -230.423 1.000 1.000 96.233 C18H23NO3S [M + H]+ C18H24NO3S+ QKWKCDHBBHSJJH InChI=1S/C18H23NO3S/c20-18(11-23-15-3-1-2-4-15)19-8-7-14(10-19)13-5-6-16-17(9-13)22-12-21-16/h5-6,9,14-15H,1-4,7-8,10-12H2 1-(3-(Benzo[d][1,3]dioxol-5-yl)pyrrolidin-1-yl)-2-(cyclopentylthio)ethanone C1CCC(C1)SCC(=O)N2CCC(C2)C3=CC4=C(C=C3)OCO4 3.400 92124080 PUBCHEM:(92124080) 2 334.148 649 10.809 731131341772429219 731117877242784722 7958 +1 1 0.031 0.031 -232.038 1.000 1.000 89.639 C20H32N2O3 [M + H]+ C20H33N2O3+ GKZLQHZCZRWGJJ InChI=1S/C20H32N2O3/c1-3-5-11-19(24-15-9-7-13-21)17-23-18-20(12-6-4-2)25-16-10-8-14-22/h17-18H,3-12,15-16H2,1-2H3 4-[1-[2-(3-Cyanopropoxy)hex-1-enoxy]hex-1-en-2-yloxy]butanenitrile CCCCC(=COC=C(CCCC)OCCCC#N)OCCCC#N 4.100 141355830 PUBCHEM:(141355830) 2 349.249 649 10.810 731131091661885680 731117877322476506 7960 +1 1 0.135 0.206 -348.571 1.000 0.977 89.124 C28H33NO7 [M + H]+ C28H34NO7+ HZJPGCCXJYVYOP InChI=1S/C28H33NO7/c1-16-17(2)27(31)35-26-19-9-11-28(3,4)36-21(19)14-23(25(16)26)34-15-24(30)29-12-10-18-7-8-20(32-5)22(13-18)33-6/h7-8,13-14H,9-12,15H2,1-6H3,(H,29,30) N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OCC(=O)NCCC4=CC(=C(C=C4)OC)OC)(C)C)C 4.400 4869146 COCONUT:(CNP0389787);SUPERNATURAL:(SN0139610);PUBCHEM:(4869146) 3145730 496.234 649 10.810 731131161769677495 731117877360225246 7961 +1 1 0.049 0.080 -677.955 1.000 0.000 40.157 C35H40N2O7 [M + H]+ C35H41N2O7+ DSJRPCHHGSEPEB InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40) 3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-3-(4-methoxyphenyl)-N-[2-(pyridin-2-yl)ethyl]propanamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O 5.500 163079493;135640363 COCONUT:(CNP0384561);SUPERNATURAL:(SN0074176);PUBCHEM:(163079493 135640363) 3145730 601.292 649 10.813 731131106773963129 731117877402168290 7962 +1 1 0.606 0.835 -115.466 1.000 1.000 210.651 C21H22O4 [M + H]+ C21H23O4+ LXRVZJFJYYQBCU InChI=1S/C21H22O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-12H,1-5H3 2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC(=C(C=C3)OC)OC 5.300 10958690;71437667 COCONUT:(CNP0304348);SUPERNATURAL:(SN0218255);PUBCHEM:(10958690 71437667);LOTUS:(Q105159048 Q105159049) 271581186 339.159 649 10.814 731131183936574289 731117877439917030 7963 +1 1 0.039 0.039 -611.099 1.000 0.999 58.538 C36H46N2O6 [M + H]+ C36H47N2O6+ ACDSTTDXRYHRGH InChI=1S/C36H46N2O6/c1-36(2,3)44-35(43)37-30(21-25-10-5-4-6-11-25)31(40)23-28(20-26-17-15-24(16-18-26)12-9-19-39)34(42)38-33-29-14-8-7-13-27(29)22-32(33)41/h4-8,10-11,13-18,28,30-33,39-41H,9,12,19-23H2,1-3H3,(H,37,43)(H,38,42) tert-butyl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=C(C=C2)CCCO)C(=O)NC3C(CC4=CC=CC=C34)O)O 4.800 5479360;70057816;70059327;70059329;453894 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5479360 70057816 70059327 70059329 453894);PUBMED:(null) 16777282 603.344 649 10.817 731131088604238031 731117877527997422 7965 +1 1 0.846 0.846 -212.808 1.000 1.000 183.281 C21H27NO4 [M + H]+ C21H28NO4+ YANLHWHHTGIJFK InChI=1S/C21H27NO4/c1-2-3-4-16(6-8-21(24)22-11-9-18(23)10-12-22)13-17-5-7-19-20(14-17)26-15-25-19/h5-8,13-14,18,23H,2-4,9-12,15H2,1H3 (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one CCCCC(=CC1=CC2=C(C=C1)OCO2)C=CC(=O)N3CCC(CC3)O 4.300 44565530 PUBCHEM:(44565530);PUBMED:(null) 66 358.202 649 10.817 731131096653107473 731117877486054378 7964 +1 1 0.005 0.005 -190.270 0.969 0.446 10.573 C15H20N3O [M + H]+ C15H21N3O+ LTKVKOTVXBTCGT InChI=1S/C15H20N3O/c1-3-9-16-15-17-13(11-12-7-5-6-8-12)14(19)18(15)10-4-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,17) CCCN=C1NC(=C[C]2[CH][CH][CH][CH]2)C(=O)N1CCC 3.500 135443780 PUBCHEM:(135443780) 2 259.167 649 10.817 731131285572949452 731117877569940466 7966 +1 1 0.298 0.539 -109.651 1.000 1.000 188.221 C18H23NO3 [M + H]+ C18H24NO3+ UUHCCOYKUNWUQJ InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one C1CCN(C1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3 3.500 85345526;131752414;10957591 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0160924);HMDB:(HMDB0038648 HMDB0302870);CHEBI:(174172);SUPERNATURAL:(SN0380319);FooDB:(FDB006610 FDB018043);PUBCHEM:(85345526 131752414 10957591);DSSTox:(DTXSID501016732);LOTUS:(Q105279325 Q105279324);PUBCHEMANNOTATIONDRUG:(null) 138297737258 302.176 649 10.817 731131103544349000 731117877607689206 7967 +1 1 0.344 0.410 -126.449 1.000 1.000 171.705 C22H26O5 [M + H]+ C22H27O5+ GPTWTKZDAAYJRN InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3 (2R3R)-23-Dihydro-7-Methoxy-3-Methyl-5-(1E)-1-Propen-1-Yl-2-(345-Trimethoxyphenyl)Benzofuran CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)OC)OC 4.700 101288378;5379526;162949285;632845;131751410 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0219898);HMDB:(HMDB0033319);CHEBI:(175771);SUPERNATURAL:(SN0112124);FooDB:(FDB011346);PUBCHEM:(101288378 5379526 162949285 632845 131751410);DSSTox:(DTXSID301318653);LOTUS:(Q105015184);PUBCHEMANNOTATIONDRUG:(null) 138297737258 371.186 649 10.818 731131097194172700 731117877649632250 7968 +1 1 0.306 0.306 -400.450 0.997 0.785 29.829 C28H33NO7 [M + Na]+ C28H33NNaO7+ HVOLBQUGFVRMJR InChI=1S/C28H33NO7/c1-32-23-14-18(15-24(33-2)27(23)34-3)7-10-25(30)29-13-12-28(31)11-5-4-6-20(28)26(29)19-8-9-21-22(16-19)36-17-35-21/h7-10,14-16,20,26,31H,4-6,11-13,17H2,1-3H3 1-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC3(CCCCC3C2C4=CC5=C(C=C4)OCO5)O 4.000 127254169;6576421;163076937;16399565;124385531;124385532;3821395 COCONUT:(CNP0378630);SUPERNATURAL:(SN0136694);PUBCHEM:(127254169 6576421 163076937 16399565 124385531 124385532 3821395) 3145730 518.216 649 10.819 731131101178761522 731117877687380990 7969 +1 1 0.533 0.668 -91.705 1.000 1.000 245.513 C11H12O4 [M + H]+ C11H13O4+ CDICDSOGTRCHMG InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 Sinapaldehyde COC1=CC(=CC(=C1O)OC)C=CC=O 1.400 16109953;5280802;5352903;153710440;10987510;119216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258301);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280802);SUPERNATURAL:(SN0042630 SN0042631);MESH:(5280802);FooDB:(FDB001515);PUBCHEM:(16109953 5280802 5352903 153710440 10987510 119216);COCONUT:(CNP0165715);METACYC:(SINAPALDEHYDE);PLANTCYC:(SINAPALDEHYDE);CHEBI:(27949);KEGG:(C05610);DSSTox:(DTXSID10863340 DTXSID201016569 DTXSID901233504);LOTUS:(Q63392287 Q2288772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CDICDSOGTRCHMG-UHFFFAOYSA-N) 138503391614 209.081 649 10.820 731131102055371069 731117877729324034 7970 +1 1 0.062 0.078 -142.131 1.000 1.000 184.250 C13H12O2 [M + H]+ C13H13O2+ RLGHFVLWYYVMQZ InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2 Goniothalamin C1C=CC(=O)OC1C=CC2=CC=CC=C2 2.900 5317826;6440856;72201889;11030837;11229405;10867340;159817;266508;71354959 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0179728);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0328459);MESH:(6440856);PUBCHEM:(5317826 6440856 72201889 11030837 11229405 10867340 159817 266508 71354959);DSSTox:(DTXSID801035678);LOTUS:(Q27256393 Q105240009 Q104196716);PUBMED:(null);KNAPSACK:(RLGHFVLWYYVMQZ-UHFFFAOYSA-N) 137794420822 201.091 649 10.824 731131164273677013 731117877842570254 7973 +1 3 0.052 0.052 -308.372 0.024 0.023 45.150 C24H25N7O3 [M + H]+ C24H26N7O3+ WULKGVCEOREGQF InChI=1S/C24H25N7O3/c1-3-12-30-21-19(23(33)31(24(30)34)17-8-9-17)27-20(28-21)15-7-10-18(26-14-15)29(4-2)22(32)16-6-5-11-25-13-16/h5-7,10-11,13-14,17H,3-4,8-9,12H2,1-2H3,(H,27,28) 1-Cyclopropyl-3-propyl-8-(6-(N-nicotinoyl-N-ethylamino)-3-pyridyl)xanthine- CCCN1C2=C(C(=O)N(C1=O)C3CC3)NC(=N2)C4=CN=C(C=C4)N(CC)C(=O)C5=CN=CC=C5 2.300 24780665 PUBCHEMANNOTATIONBIO;PUBCHEM:(24780665) 16777218 460.210 649 10.825 731131113912668573 731117877918067734 7975 +1 1 0.054 0.054 -349.172 1.000 1.000 147.254 C27H26O6 [M + H]+ C27H27O6+ KSASGEDCUMBJKG InChI=1S/C27H26O6/c1-16-6-7-17(2)19(10-16)15-32-20-8-9-21-22(14-20)33-23(26(21)28)11-18-12-24(29-3)27(31-5)25(13-18)30-4/h6-14H,15H2,1-5H3 6-[(2,5-dimethylphenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one CC1=CC(=C(C=C1)C)COC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 5.700 1805947;3704117 COCONUT:(CNP0379342);SUPERNATURAL:(SN0193864);PUBCHEM:(1805947 3704117) 3145730 447.181 649 10.825 731131118211830212 731117877968399386 7976 +1 1 0.379 0.379 -78.625 1.000 0.997 60.964 C14H10O3 [M + H]+ C14H11O3+ IUUKYTCQAFDOQB InChI=1S/C14H10O3/c15-8-11-3-1-2-4-12(11)10-5-6-13-14(7-10)17-9-16-13/h1-8H,9H2 2-(1,3-Benzodioxole-5-yl)benzaldehyde C1OC2=C(O1)C=C(C=C2)C3=CC=CC=C3C=O 2.800 101571010 PUBCHEM:(101571010) 2 227.071 650 10.825 731131122250944987 731117878010342430 7977 +1 1 0.647 0.714 -121.168 1.000 1.000 178.514 C18H21NO3 [M + H]+ C18H22NO3+ RUXALYXWBMBHLF InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,6-dien-1-one C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 3.777 129858384;85321823;131752413;10935441 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217724);HMDB:(HMDB0038647);SUPERNATURAL:(SN0335920);FooDB:(FDB018042);PUBCHEM:(129858384 85321823 131752413 10935441);DSSTox:(DTXSID901152754);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138029301834 300.160 650 10.826 731131112914424207 731117878060674082 7978 +1 1 0.176 0.176 -193.779 1.000 0.408 123.284 C25H32O9 [M + Na]+ C25H32NaO9+ WNBKPKUETXQBPU InChI=1S/C25H32O9/c1-26-18-8-14(9-19(27-2)23(18)30-5)22-16-12-34-25(32-7,17(16)13-33-22)15-10-20(28-3)24(31-6)21(11-15)29-4/h8-11,16-17,22H,12-13H2,1-7H3 1-methoxy-1,4-bis(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)(C4=CC(=C(C(=C4)OC)OC)OC)OC 2.700 85148321;162879519;162879520;10457689 COCONUT:(CNP0145094);SUPERNATURAL:(SN0414657);PUBCHEM:(85148321 162879519 162879520 10457689);LOTUS:(Q105308972 Q105308973) 271581186 499.195 650 10.827 731135037939941161 731117878140365866 7980 +1 1 0.178 0.340 -221.228 1.000 0.329 139.853 C25H32O9 [M + H3N + H]+ C25H36NO9+ QQKYKRFSZPVBDT InChI=1S/C25H32O9/c1-8-9-16-10-18(28-3)25(19(11-16)29-4)34-22(14-33-15(2)26)23(27)17-12-20(30-5)24(32-7)21(13-17)31-6/h8,10-13,22-23,27H,1,9,14H2,2-7H3 2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propyl acetate CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 3.600 86576546;162819714;76317428 COCONUT:(CNP0079124);SUPERNATURAL:(SN0312421);PUBCHEM:(86576546 162819714 76317428);LOTUS:(Q105225910);PUBMED:(null) 271581250 494.239 650 10.829 731131160398140067 731117878182308910 7981 +1 1 0.108 0.108 -574.154 1.000 0.984 58.643 C33H40N2O10 [M + Na]+ C33H40N2NaO10+ VRKGMHQUKPFVFT InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 Reserpin N-oxide COC1C(CC2C[N+]3(CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 3.500 101277313;12442717;12442718 SUPERNATURAL:(SN0398092);PUBCHEM:(101277313 12442717 12442718);LOTUS:(Q105291828) 269484034 647.259 650 10.829 731131114973827502 731117878220057650 7982 +1 1 0.248 0.248 -82.542 1.000 0.500 230.572 C23H28O7 [M + H]+ C23H29O7+ VBOXAXOKGSZLFP InChI=1S/C23H28O7/c1-8-9-29-22-18(26-5)12-15-13(2)19(30-20(15)23(22)28-7)14-10-16(24-3)21(27-6)17(11-14)25-4/h8,10-13,19H,1,9H2,2-7H3 (2S3S)-6-O-Allyl-57-Dimethoxy-2-(3'4'5'-Trimethoxyphenyl)-3-Methyl-23-Dihydrobenzofuran CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC(=C(C(=C3)OC)OC)OC 4.300 162999573;162999574 COCONUT:(CNP0273220);SUPERNATURAL:(SN0385915);PUBCHEM:(162999573 162999574);LOTUS:(Q105283388 Q104199201) 271581186 417.192 650 10.830 731131150990316082 731117878257806390 7983 +1 1 0.076 0.076 -490.615 1.000 1.000 50.649 C33H40N2O10 [M + H]+ C33H41N2O10+ VRKGMHQUKPFVFT InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 Reserpin N-oxide COC1C(CC2C[N+]3(CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 3.500 101277313;12442717;12442718 SUPERNATURAL:(SN0398092);PUBCHEM:(101277313 12442717 12442718);LOTUS:(Q105291828) 269484034 625.277 650 10.830 731131136452858396 731117878299749434 7984 +1 1 0.103 0.103 -576.439 1.000 0.985 149.384 C37H44N2O7 [M + H]+ C37H45N2O7+ QEJKHOBJHAZGKF InChI=1S/C37H44N2O7/c38-21-45-33-17-23(7-11-30(33)41)6-9-26(40)19-31(42)28-10-8-24-18-25(16-22-4-2-1-3-5-22)34(28)29-20-32(43)36(44)37(35(24)29)46-27-12-14-39-15-13-27/h1-5,7-8,10-11,17,20,24-25,27-28,31,34,39,41-44H,6,9,12-16,18-19,21,38H2 5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[13-benzyl-4,5-dihydroxy-3-(piperidin-4-yloxy)tricyclo[6.3.2.0²,⁷]trideca-2,4,6,10-tetraen-9-yl]-1-hydroxypentan-3-one C1CNCCC1OC2=C3C4CC(C(C3=CC(=C2O)O)C(C=C4)C(CC(=O)CCC5=CC(=C(C=C5)O)OCN)O)CC6=CC=CC=C6 4.300 162833584;162833585;162833586 COCONUT:(CNP0095587);SUPERNATURAL:(SN0303128);PUBCHEM:(162833584 162833585 162833586) 3145730 629.323 650 10.830 731131156891701871 731117878341692478 7985 +1 1 0.171 0.171 -73.150 1.000 1.000 171.082 C15H22O [M - H2O + H]+ C15H21+ JIJQKFPGBBEJNF InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3 Curlone CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 4.000 9815837;14287405;162999608;10921989;196216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037068);TeroMol:(TKC042728 TKC136005);BloodExposome:(196216);SUPERNATURAL:(SN0166318);MESH:(196216);FooDB:(FDB016052);PUBCHEM:(9815837 14287405 162999608 10921989 196216);COCONUT:(CNP0273254);CHEBI:(176639);DSSTox:(DTXSID001002746 DTXSID301318158);LOTUS:(Q67879736 Q105129135);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JIJQKFPGBBEJNF-UHFFFAOYSA-N) 138310320254 201.164 650 10.831 731131122917839344 731117878387829826 7986 +1 1 0.303 0.303 -456.533 0.922 0.257 80.940 C27H39NO9 [M + H]+ C27H40NO9+ HAWPTRHHUNNNJJ InChI=1S/C27H39NO9/c1-14(2)5-6-15-9-16(26(33)35-19-11-17-7-8-18(12-19)28(17)3)10-20(34-4)25(15)37-27-24(32)23(31)22(30)21(13-29)36-27/h5,9-10,17-19,21-24,27,29-32H,6-8,11-13H2,1-4H3 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-methoxy-5-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate CC(=CCC1=C(C(=CC(=C1)C(=O)OC2CC3CCC(C2)N3C)OC)OC4C(C(C(C(O4)CO)O)O)O)C 2.700 129716279;162917314 COCONUT:(CNP0186656);SUPERNATURAL:(SN0120593);PUBCHEM:(129716279 162917314);LOTUS:(Q105025107) 271581186 522.271 650 10.832 731131171194278674 731117878425578566 7987 +1 1 0.039 0.039 -79.168 1.000 0.500 228.426 C15H22O [M + H]+ C15H23O+ JJQCWPWUHZFKBN InChI=1S/C15H22O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9H,1H2,2-7H3 2,6-Di-tert-butyl-4-methylene-2,5-cyclohexadienone CC(C)(C)C1=CC(=C)C=C(C1=O)C(C)(C)C 4.600 85818659;107736 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0245711);BloodExposome:(107736);MESH:(107736);PUBCHEM:(85818659 107736);DSSTox:(DTXSID70180707);PUBMED:(null) 137459925070 219.175 650 10.833 731131171932476199 731117878475910218 7988 +1 1 0.018 0.018 -204.512 1.000 1.000 269.812 C20H22O5 [M + H]+ C20H23O5+ QFLXCTZTPACOEB InChI=1S/C20H22O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6,10,14,17-18H,4-5,7-8H2,1-3H3 9-methyl-3,6-dimethylidene-2,7-dioxo-2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-azuleno[4,5-b]furan-4-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1CC(=C)C2=C(C(CC2=O)C)C3C1C(=C)C(=O)O3 2.200 74323929;163023558;24814494 COCONUT:(CNP0300614);TeroMol:(TKC038168);CHEBI:(65833);SUPERNATURAL:(SN0303982);MESH:(24814494);PUBCHEM:(74323929 163023558 24814494);DSSTox:(DTXSID501101747);LOTUS:(Q27134326);PUBMED:(null) 137718923366 343.154 650 10.833 731131169571083014 731117878517853262 7989 +1 1 0.473 0.473 -74.836 1.000 1.000 190.443 C13H23NO [M + H]+ C13H24NO+ UCXBUSJGGYQPPG InChI=1S/C13H23NO/c1-4-7-9-12(6-3)11-14-13(15)10-8-5-2/h5,8,10,12H,2,4,6-7,9,11H2,1,3H3,(H,14,15) N-(2-ethylhexyl)penta-2,4-dienamide CCCCC(CC)CNC(=O)C=CC=C 3.900 161057155 PUBCHEM:(161057155) 2 210.186 650 10.835 731131151170671169 731117878559796306 7990 +1 1 0.943 0.943 -49.036 1.000 1.000 137.707 C21H26O5 [M - H2O + H]+ C21H25O4+ YPQNDHHCUQGPFN InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3 Nectandrin D CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C 4.100 21602043;21602044;9548904;5320040;102266230;162949665;76335615;98755098;10066965;93061877;13939326;156516;26213322;26213323 COCONUT:(CNP0220354);CHEBI:(65936 182462);SUPERNATURAL:(SN0456894);PUBCHEM:(21602043 21602044 9548904 5320040 102266230 162949665 76335615 98755098 10066965 93061877 13939326 156516 26213322 26213323);DSSTox:(DTXSID40225659);LOTUS:(Q105351783 Q83104726 Q105351788 Q105351787 Q105351782 Q105351785 Q27134435 Q105351781 Q104402701 Q105351784 Q104400216 Q105351786);GNPS:(CCMSLIB00000854332 CCMSLIB00000854329);PUBMED:(null);KNAPSACK:(YPQNDHHCUQGPFN-UHFFFAOYSA-N) 137710538866 341.175 650 10.837 731131162625315522 731117878597545046 7991 +1 1 0.014 0.014 -207.192 0.896 0.958 11.390 C19H23NO4 [M + Na]+ C19H23NNaO4+ IXSIOUXLKXPHGU InChI=1S/C19H23NO4/c1-14-5-4-6-15(2)19(14)24-13-18(21)20-11-12-23-17-9-7-16(22-3)8-10-17/h4-10H,11-13H2,1-3H3,(H,20,21) 2-(2,6-dimethylphenoxy)-N-[2-(4-methoxyphenoxy)ethyl]acetamide CC1=C(C(=CC=C1)C)OCC(=O)NCCOC2=CC=C(C=C2)OC 3.600 41442519 PUBCHEM:(41442519) 2 352.153 650 10.837 731131153875997262 731117878635293786 7992 +1 1 0.013 0.013 -315.972 1.000 1.000 210.178 C19H23NO4 [M + H]+ C19H24NO4+ GZCRMQITMXYQEZ InChI=1S/C19H23NO4/c1-14-5-4-6-16(11-14)24-13-19(21)20-10-9-15-7-8-17(22-2)18(12-15)23-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,20,21) N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-m-tolyloxy-acetamide CC1=CC(=CC=C1)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC 3.617 723455 SUPERNATURAL:(SN0119220);PUBCHEM:(723455) 1048578 330.171 650 10.840 731131165850735334 731117878714985570 7994 +1 1 0.854 0.854 -126.094 1.000 0.988 134.337 C18H25NO2 [M + H]+ C18H26NO2+ LNWXDGQUTGHICD InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h6-13,20H,2-5,14-15H2,1H3,(H,19,21) Deca-2E,4E-Dienoic Acid Tyramide CCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O 4.700 14427415;72731317 COCONUT:(CNP0231279);LIPIDMAPS:(LMFA08020369);SUPERNATURAL:(SN0210670);PUBCHEM:(14427415 72731317);LOTUS:(Q105154552 Q105154553) 2419064834 288.196 651 10.842 731131163858440910 731117878794677354 7996 +1 1 0.178 0.178 -177.119 0.938 0.934 9.191 C18H25NO2 [M + Na]+ C18H25NNaO2+ WKIWCTXSMWNOJO InChI=1S/C18H25NO2/c1-15(2)8-7-9-16(3)12-13-21-18-11-6-5-10-17(18)14-19(4)20/h5-6,8,10-12,14H,7,9,13H2,1-4H3 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-methylmethanimine oxide CC(=CCCC(=CCOC1=CC=CC=C1C=[N+](C)[O-])C)C 4.300 122221418 MESH:(122221418);PUBCHEM:(122221418);PUBMED:(null) 70 310.179 651 10.842 731131172934914862 731117878832426094 7997 +1 1 0.172 0.172 -309.699 1.000 0.540 41.032 C31H36N2O7 [M + Na]+ C31H36N2NaO7+ SJPPZXVPXXMGCK InChI=1S/C31H36N2O7/c1-31(2,3)23-12-13-24-27(18-23)37-17-15-33-29(35)21-39-26-11-7-10-25(38-20-28(34)32-14-16-36-24)30(26)40-19-22-8-5-4-6-9-22/h4-13,18H,14-17,19-21H2,1-3H3,(H,32,34)(H,33,35) N,N'-[(4-tert-Butyl-1,2-phenylene)bisoxybisethylene][[[2-(benzyloxy)-1,3-phenylene]bisoxy]bisacetamide] CC(C)(C)C1=CC2=C(C=C1)OCCNC(=O)COC3=C(C(=CC=C3)OCC(=O)NCCO2)OCC4=CC=CC=C4 5.100 102386007 PUBCHEM:(102386007) 2 571.242 651 10.842 731131232456283143 731117878874369138 7998 +1 1 0.016 0.016 -365.135 1.000 1.000 128.773 C29H30O7 [M + H]+ C29H31O7+ MIDUEUUPZGMNSE InChI=1S/C29H30O7/c1-16(2)7-12-21-26-22(13-14-29(5,6)36-26)28-25(27(21)34-18(4)31)23(32)15-24(35-28)19-8-10-20(11-9-19)33-17(3)30/h7-11,13-14,24H,12,15H2,1-6H3 4-[5-(acetyloxy)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4-oxo-2H,3H,4H,8H-pyrano[2,3-f]chromen-2-yl]phenyl acetate CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC(CC2=O)C4=CC=C(C=C4)OC(=O)C)OC(=O)C)C 5.300 162989481;162989482 COCONUT:(CNP0262378);SUPERNATURAL:(SN0226323);PUBCHEM:(162989481 162989482) 3145730 491.207 651 10.843 731131189900874622 731117878912117878 7999 +1 1 0.134 0.134 -264.992 1.000 1.000 66.838 C17H31NO2 [M + H]+ C17H32NO2+ YJLRGSXYXOQIGX InChI=1S/C17H31NO2/c1-14(2)8-6-9-15(3)11-12-16(17(19)20)10-7-13-18(4)5/h8,11,16H,6-7,9-10,12-13H2,1-5H3,(H,19,20) 5,9-Dimethyl-2-(3-(dimethylamino)propyl)-4,8-decadienoic acid CC(=CCCC(=CCC(CCCN(C)C)C(=O)O)C)C 2.000 6366129;3021177 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6366129 3021177) 67108866 282.243 651 10.844 731131190303527818 731117878949866618 8000 +1 1 0.695 0.695 -72.728 1.000 0.419 112.457 C23H28O7 [M + H3N + H]+ C23H32NO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 434.218 651 10.844 731131374773213405 731117879025364098 8002 +1 1 0.103 0.103 -123.477 1.000 1.000 56.063 C23H28O7 [M + Na]+ C23H28NaO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 439.173 651 10.844 731131217943991214 731117879067307142 8003 +1 1 0.197 0.197 -108.598 1.000 1.000 201.904 C13H16O4 [M + H]+ C13H17O4+ FDYLVSINANJYBC InChI=1S/C13H16O4/c1-5-6-10-7-11(15-3)13(17-9(2)14)12(8-10)16-4/h5,7-8H,1,6H2,2-4H3 2,6-dimethoxy-4-(prop-2-en-1-yl)phenyl acetate CC(=O)OC1=C(C=C(C=C1OC)CC=C)OC 2.807 21627673 COCONUT:(CNP0108921);SUPERNATURAL:(SN0083127);PUBCHEM:(21627673);DSSTox:(DTXSID30616431);LOTUS:(Q82518325) 137710534658 237.112 651 10.844 731131291881182716 731117879105055882 8004 +1 1 0.513 0.513 -96.827 1.000 1.000 188.362 C23H28O7 [M - H2O + H]+ C23H27O6+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 399.181 651 10.846 731131236457649204 731117879142804622 8005 +1 1 0.076 0.076 -195.073 1.000 1.000 206.220 C22H22O5 [M + H]+ C22H23O5+ WQJYZRMAVNXXHE InChI=1S/C22H22O5/c1-17(23)26-21-11-7-19(8-12-21)5-3-15-25-16-4-6-20-9-13-22(14-10-20)27-18(2)24/h3-14H,15-16H2,1-2H3 4-[3-({3-[4-(acetyloxy)phenyl]prop-2-en-1-yl}oxy)prop-1-en-1-yl]phenyl acetate CC(=O)OC1=CC=C(C=C1)C=CCOCC=CC2=CC=C(C=C2)OC(=O)C 3.900 163184089;156825314 COCONUT:(CNP0096685);SUPERNATURAL:(SN0417206);PUBCHEM:(163184089 156825314) 3145730 367.154 651 10.847 731131423125150149 731117879218302098 8006 +1 1 0.070 0.070 -200.318 1.000 0.984 71.267 C14H15NO2 [M + H]+ C14H16NO2+ ARMZYJYJGIRLRX InChI=1S/C14H15NO2/c16-13-7-3-1-5-11(13)9-15-10-12-6-2-4-8-14(12)17/h1-8,15-17H,9-10H2 C1=CC=C(C(=C1)CNCC2=CC=CC=C2O)O 2.600 6993317;230856 COCONUT:(CNP0438070);SUPERNATURAL:(SN0013419);PUBCHEM:(6993317 230856);DSSTox:(DTXSID80282504);PUBMED:(null) 137442099266 230.118 651 10.849 731131237090989119 731117879260245142 8008 +1 1 0.044 0.044 -112.367 1.000 1.000 287.368 C15H24O2 [M + H]+ C15H25O2+ WFSIQNRAWDRWLN InChI=1S/C15H24O2/c1-13(9-5-11-15(3)17)7-4-8-14(2)10-6-12-16/h8-9,12H,4-7,10-11H2,1-3H3 Odtd CC(=CCCC(=O)C)CCC=C(C)CCC=O 3.000 12684628;131841500;71381085 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0081716);METACYC:(CPD-20487);CHEBI:(139337);SUPERNATURAL:(SN0409044);PUBCHEM:(12684628 131841500 71381085);DSSTox:(DTXSID00803558);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137492432994 237.185 651 10.850 731131165326447328 731117879297993882 8009 +1 1 0.380 0.380 -282.045 1.000 1.000 126.741 C27H29NO6 [M + H]+ C27H30NO6+ HXGPZXBBJLKQOJ InChI=1S/C27H29NO6/c1-27(2)12-11-20-21(34-27)13-22(24-18-5-4-6-19(18)26(30)33-25(20)24)32-15-23(29)28-14-16-7-9-17(31-3)10-8-16/h7-10,13H,4-6,11-12,14-15H2,1-3H3,(H,28,29) 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[(4-methoxyphenyl)methyl]acetamide CC1(CCC2=C3C(=C(C=C2O1)OCC(=O)NCC4=CC=C(C=C4)OC)C5=C(CCC5)C(=O)O3)C 4.100 4869812 COCONUT:(CNP0259953);SUPERNATURAL:(SN0138014);PUBCHEM:(4869812) 3145730 464.207 651 10.851 731131253243253941 731117879339936926 8010 +1 1 0.083 0.132 -385.733 1.000 1.000 95.076 C23H35NO2 [M + H]+ C23H36NO2+ ZDNHCXMAEKVLGG InChI=1S/C23H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-21-22(2)19-20-24/h4-5,7-8,10-11,19H,3,6,9,12-18,21H2,1-2H3 Type III cyanolipid 18:3 ester CCC=CCC=CCC=CCCCCCCCC(=O)OCC(=CC#N)C 6.900 131841364 CHEBI:(187808);LIPIDMAPS:(LMFA07030018);PUBCHEM:(131841364) 2147483682 358.275 651 10.853 731131168199545585 731117879415434406 8012 +1 1 0.010 0.010 -447.503 1.000 1.000 171.220 C31H36N2O7 [M + H]+ C31H37N2O7+ WGUBGLKEDHADPC InChI=1S/C31H36N2O7/c34-24-17-18-25(35)30(24)33-29(39)16-10-3-4-11-19-31(40)21-23(26(36)20-27(31)37)32-28(38)15-9-2-1-6-12-22-13-7-5-8-14-22/h1-4,6,9-12,15-16,19,21-22,27,34,37,40H,5,7-8,13-14,17-18,20H2,(H,32,38)(H,33,39) Asukamycin A-Ii C1CCC(CC1)C=CC=CC=CC(=O)NC2=CC(C(CC2=O)O)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O 3.100 163023371;101716423;85192613;10578564;10745234 COCONUT:(CNP0300368);SUPERNATURAL:(SN0409888);PUBCHEM:(163023371 101716423 85192613 10578564 10745234);KNAPSACK:(WGUBGLKEDHADPC-UHFFFAOYSA-N) 3145746 549.260 651 10.853 731131307928589894 731117879457377450 8013 +1 1 0.851 0.851 -246.121 0.471 0.379 26.284 C34H36N2O9 [M + H]+ C34H37N2O9+ LCQGUOATKYUKQE InChI=1S/C34H36N2O9/c1-39-25-15-19(16-26(40-2)29(25)43-5)31(37)35-33(21-11-7-8-12-22(21)33)45-34(23-13-9-10-14-24(23)34)36-32(38)20-17-27(41-3)30(44-6)28(18-20)42-4/h7-18,31-32,35-38H,1-6H3 N,N'-(Oxybis(2,1-phenylenemethylene))bis(3,4,5-trimethoxybenzamide) COC1=CC(=CC(=C1OC)OC)C(NC2(C3=CC=CC=C32)OC4(C5=CC=CC=C54)NC(C6=CC(=C(C(=C6)OC)OC)OC)O)O 2.400 3070537 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3070537);DSSTox:(DTXSID901006933) 137506062338 617.248 651 10.856 731131310021547601 731117879495126190 8014 +1 1 0.567 0.922 -80.236 1.000 0.500 249.454 C18H35NO2 [M + H]+ C18H36NO2+ YJXGFSAKPYAXAY InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-13,16,19H2,1H3 2-Amino-4-octadecyne-1,3-diol CCCCCCCCCCCCCC#CC(C(CO)N)O 5.000 14131082;14131081;97041744;97294809;2802958 NORMAN:(NS00018717);PUBCHEM:(14131082 14131081 97041744 97294809 2802958);PUBMED:(null) 262210 298.275 651 10.857 731131168979686140 731117879570623670 8016 +1 1 0.143 0.143 -148.365 1.000 0.333 191.214 C18H33NO [M + H]+ C18H34NO+ CJPAHDXHCYFKCY InChI=1S/C18H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h7-8,10-11,14-15,17-18,20H,3-6,9,12-13,16,19H2,1-2H3 CCCCCC=CCC=CCCC=CCC(C(C)N)O 4.700 75243877;46937368 COCONUT:(CNP0427946);SUPERNATURAL:(SN0047472);PUBCHEM:(75243877 46937368);PUBMED:(null) 3145794 280.264 651 10.857 731131310491309660 731117879532874930 8015 +1 1 0.366 0.366 -218.279 1.000 1.000 146.241 C18H30N2O2 [M + H]+ C18H31N2O2+ CTJANHPKWFNZAR InChI=1S/C18H30N2O2/c1-17(2,3)19-15(21)13-11-7-9-12(10-8-11)14(13)16(22)20-18(4,5)6/h7,9,11-14H,8,10H2,1-6H3,(H,19,21)(H,20,22) N2,N3-di-tert-butylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide CC(C)(C)NC(=O)C1C2CCC(C1C(=O)NC(C)(C)C)C=C2 2.400 92261604;98532707;98532708;92527500;428707 COCONUT:(CNP0306889);PUBCHEM:(92261604 98532707 98532708 92527500 428707) 2097154 307.239 652 10.859 731131173484368694 731117879612566714 8017 +1 1 0.012 0.012 -350.170 0.994 0.996 9.305 C18H30N2O2 [M + Na]+ C18H30N2NaO2+ LWCNNIJUQDICTR InChI=1S/C18H30N2O2/c1-3-5-11-21-17-14-16(20-9-7-8-10-20)18(13-15(17)19)22-12-6-4-2/h13-14H,3-12,19H2,1-2H3 2,5-Dibutoxy-4-(1-pyrrolidinyl)aniline CCCCOC1=CC(=C(C=C1N)OCCCC)N2CCCC2 4.300 105731 NORMAN:(NS00036206);PUBCHEM:(105731);DSSTox:(DTXSID8070671) 137439215618 329.221 652 10.860 731131169462031106 731117879646121150 8018 +1 1 0.034 0.034 -334.090 1.000 0.970 92.919 C34H38N2O8 [M + H]+ C34H39N2O8+ ZWBUKSJTNVWZCF InChI=1S/C34H38N2O8/c1-34(2,3)44-33(40)36-29(31(38)42-23-26-16-9-5-10-17-26)21-13-20-28(30(37)41-22-25-14-7-4-8-15-25)35-32(39)43-24-27-18-11-6-12-19-27/h4-20,28-29H,21-24H2,1-3H3,(H,35,39)(H,36,40) (2S,6R)-2-(Benzyloxycarbonylamino)-6-(tert-butoxycarbonylamino)-3-heptenedioic acid 1,7-dibenzyl ester CC(C)(C)OC(=O)NC(CC=CC(C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3 6.000 12178433 PUBCHEM:(12178433) 2 603.271 652 10.861 731131321463609031 731117879688064194 8019 +1 1 0.027 0.027 -366.350 0.999 0.993 29.859 C14H12FNO4 [M + H]+ C14H13FNO4+ JTYQHEUSQWIRBH InChI=1S/C14H12FNO4/c1-6-2-11(17)8-3-7(15)4-9-12(8)16(6)5-10(13(9)18)14(19)20/h3-6,11,17H,2H2,1H3,(H,19,20) 7-Hydroxyflumequine CC1CC(C2=CC(=CC3=C2N1C=C(C3=O)C(=O)O)F)O 1.800 102513064;102513065;162938 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0247260);BloodExposome:(162938);MESH:(162938);PUBCHEM:(102513064 102513065 162938);DSSTox:(DTXSID80976779);PUBMED 137459925070 278.082 652 10.863 731131173937353531 731117879725812934 8020 +1 1 0.334 0.334 -94.550 1.000 1.000 52.405 C18H16O6 [M + H]+ C18H17O6+ AGCLYKVLFZSTJI InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(22-2)9-15(23-3)17(20)18(16)24-13/h4-9,20H,1-3H3 8-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)O 2.700 5318368 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0259889);HMDB:(HMDB0040719);CHEBI:(174405);SUPERNATURAL:(SN0004729);FooDB:(FDB020527);PUBCHEM:(5318368);DSSTox:(DTXSID601167770);LOTUS:(Q104911703);PUBCHEMANNOTATIONDRUG:(null) 138297737258 329.103 652 10.865 731131171370439452 731117879763561674 8021 +1 1 0.317 0.317 -217.127 1.000 1.000 122.111 C21H39NO3 [M + H]+ C21H40NO3+ XGSLPUWYSJWLKG InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)22-20(18-23)19-24/h6-7,9-10,20,23-24H,2-5,8,11-19H2,1H3,(H,22,25) N-(1,3-dihydroxypropan-2-yl)octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NC(CO)CO 5.000 6443855;194472 MESH:(6443855);PUBCHEM:(6443855 194472);PUBMED:(null) 70 354.301 652 10.867 731131239737594979 731117879805504718 8022 +1 1 0.344 0.344 -259.670 1.000 0.995 88.508 C24H27NO4 [M + H]+ C24H28NO4+ HEOHAISYUOGPDX InChI=1S/C24H27NO4/c1-18(2)15-16-28-22-12-10-21(11-13-22)23(29-19(3)26)17-25-24(27)14-9-20-7-5-4-6-8-20/h4-15,23H,16-17H2,1-3H3,(H,25,27) 1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-(3-phenylprop-2-enamido)ethyl acetate CC(=CCOC1=CC=C(C=C1)C(CNC(=O)C=CC2=CC=CC=C2)OC(=O)C)C 4.500 163189088;162970094;162970095 COCONUT:(CNP0241594);SUPERNATURAL:(SN0123436);PUBCHEM:(163189088 162970094 162970095);LOTUS:(Q105026948) 271581186 394.202 652 10.868 731131185282945895 731117879843253458 8023 +1 1 0.246 0.246 -226.243 1.000 0.999 113.615 C33H36N2O6 [M + H]+ C33H37N2O6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 557.266 652 10.869 731131208997540771 731117879889390806 8024 +1 1 0.024 0.033 -548.188 1.000 0.926 66.486 C35H43N3O6 [M + H]+ C35H44N3O6+ RMQDPIRGLZCBBO InChI=1S/C35H43N3O6/c1-21(2)17-29(35(41)38(4)20-23-11-9-8-10-12-23)37-28-16-14-25-26(19-30(28)40)27(36-22(3)39)15-13-24-18-31(42-5)33(43-6)34(44-7)32(24)25/h8-12,14,16,18-19,21,27,29H,13,15,17,20H2,1-7H3,(H,36,39)(H,37,40) N-benzyl-2-({10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2(7),3,5,11,14-hexaen-14-yl}amino)-N,4-dimethylpentanamide CC(C)CC(C(=O)N(C)CC1=CC=CC=C1)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C 5.038 75491479;163088033 COCONUT:(CNP0403499);SUPERNATURAL:(SN0329539);PUBCHEM:(75491479 163088033) 3145730 602.323 652 10.869 731131194774655886 731117879931333850 8025 +1 1 0.224 0.224 -201.937 1.000 1.000 112.134 C32H34N2O6 [M + H]+ C32H35N2O6+ IEIIDTPGDULIBF InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2 Chabamide G C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 4.500 102480094;162945749;162945750 COCONUT:(CNP0216231);SUPERNATURAL:(SN0143350);PUBCHEM:(102480094 162945749 162945750);LOTUS:(Q105111785) 271581186 543.250 652 10.872 731131229948089329 731117880052968674 8027 +1 1 0.059 0.059 -104.465 1.000 1.000 189.247 C14H18O3 [M + H]+ C14H19O3+ PQXIJIXNDRFJBT InChI=1S/C14H18O3/c1-11(9-10-15)5-4-6-12(2)14(17)8-7-13(3)16/h6-10H,4-5H2,1-3H3 3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal CC(=CC=O)CCC=C(C)C(=O)C=CC(=O)C 1.800 101277319;6443189;6443774;187885 COCONUT:(CNP0130040);CHEBI:(137759);LIPIDMAPS:(LMFA06000156);SUPERNATURAL:(SN0292821);MESH:(6443774);PUBCHEM:(101277319 6443189 6443774 187885);DSSTox:(DTXSID301027185);PUBMED:(null) 139589582950 235.133 652 10.872 731131196817281945 731117880132660454 8028 +1 1 0.654 0.654 -139.197 1.000 0.948 127.939 C20H25NO3 [M + H]+ C20H26NO3+ YSOQZLLKHSUWHW InChI=1S/C20H25NO3/c1-14(2)11-15-3-5-16(6-4-15)13-20(24)21-10-9-17-7-8-18(22)19(23)12-17/h3-8,12,14,22-23H,9-11,13H2,1-2H3,(H,21,24) N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-(2-methylpropyl)phenyl]acetamide CC(C)CC1=CC=C(C=C1)CC(=O)NCCC2=CC(=C(C=C2)O)O 4.000 78820414 PUBCHEM:(78820414) 2 328.191 652 10.873 731131232229790716 731117880191380714 8029 +1 1 -Infinity -Infinity -393.503 0.995 0.996 16.805 C19H27N4O2 [M + Na]+ C19H27N4NaO2+ WWQOASPRUKSPJK InChI=1S/C19H27N4O2/c1-18(2)10-17(11-19(3,4)23(18)24)25-14-16-13-22(21-20-16)12-15-8-6-5-7-9-15/h5-9,13,17H,10-12,14H2,1-4H3 [4-(1-Benzyl-1H-1,2,3-triazole-4-ylmethoxy)-2,2,6,6-tetramethylpiperidinooxy]radical CC1(CC(CC(N1[O])(C)C)OCC2=CN(N=N2)CC3=CC=CC=C3)C 2.300 102251033 PUBCHEM:(102251033) 2 366.204 652 10.873 731131235287438377 731117880224935150 8030 +1 1 0.898 0.898 -144.648 1.000 1.000 184.813 C21H29NO3 [M + H]+ C21H30NO3+ FAXXHNWVMKTOFF InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2 Piperrolein B C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3 4.900 21580213;89728368;71436840 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0185056);HMDB:(HMDB0030340);CHEBI:(177772);SUPERNATURAL:(SN0080793);FooDB:(FDB002183);PUBCHEM:(21580213 89728368 71436840);DSSTox:(DTXSID101317592);LOTUS:(Q76512001 Q104992489);GNPS:(CCMSLIB00000848139);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297741418 344.223 652 10.873 731131237334258762 731117880266878194 8031 +1 1 0.032 0.032 -379.616 1.000 0.997 26.272 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ HXWKOZXSDVTPBD InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36) Benzoic acid, 2,2'-((1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl)diimino)bis-, bis(1,1-dimethylethyl) ester CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C 7.000 3063814 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3063814);DSSTox:(DTXSID70144081) 137506062338 565.232 653 10.875 731131179272508230 731117880304626934 8032 +1 1 0.098 0.147 -443.403 0.999 0.996 70.395 C31H35NO7 [M + H]+ C31H36NO7+ XAJNMHOSFYGLNU InChI=1S/C31H35NO7/c1-4-6-16-37-23-13-10-21(11-14-23)29(33)27-28(32(31(35)30(27)34)20-24-9-8-18-38-24)22-12-15-25(26(19-22)36-3)39-17-7-5-2/h8-15,18-19,28,33H,4-7,16-17,20H2,1-3H3 (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC(=C(C=C4)OCCCC)OC)O 6.000 16429120;5941482;27301361;27301363;3860380 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429120 5941482 27301361 27301363 3860380) 67108866 534.249 653 10.879 731131320343729829 731117880342375674 8033 +1 1 0.062 0.062 -249.982 1.000 1.000 167.036 C19H21NO4 [M + H]+ C19H22NO4+ ZMJPTYLHKJNJDP InChI=1S/C19H21NO4/c1-23-18(21)15-11-13-7-3-4-8-14(13)12-16(17(15)19(22)24-2)20-9-5-6-10-20/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3 dimethyl 8-pyrrolidin-1-yl-9H-benzo[7]annulene-6,7-dicarboxylate COC(=O)C1=CC2=CC=CC=C2CC(=C1C(=O)OC)N3CCCC3 3.000 12707777 PUBCHEM:(12707777) 2 328.155 653 10.884 731131219252614073 731117880384318718 8034 +1 1 0.616 0.616 -92.889 1.000 1.000 102.186 C12H16O4 [M + H]+ C12H17O4+ DTRUZLZPIJAPMV InChI=1S/C12H16O4/c1-4-5-16-12-10(14-2)6-9(8-13)7-11(12)15-3/h4,6-7,13H,1,5,8H2,2-3H3 Syringol, 4-(oxyallyl) COC1=CC(=CC(=C1OCC=C)OC)CO 1.600 11345113 PUBCHEM:(11345113) 2 225.113 653 10.885 731131184603468636 731117880422067458 8035 +1 1 0.432 0.724 -90.189 1.000 0.967 65.456 C23H30O7 [M + H]+ C23H31O7+ BJMZZPKIBSAQBA InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3 Rel-(7R8S7'S8'S)-4'-Hydroxy-3453'5'-Pentamethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.000 102520995;14352166;14352167;162936778;76335614;24796592 COCONUT:(CNP0206961);SUPERNATURAL:(SN0027293);PUBCHEM:(102520995 14352166 14352167 162936778 76335614 24796592);LOTUS:(Q104937190 Q103816797 Q104937189 Q104937191);PUBMED:(null) 271581250 419.207 653 10.885 731131187434623859 731117880455621894 8036 +1 1 0.039 0.039 -446.032 1.000 0.978 48.909 C25H37NO7 [M + H]+ C25H38NO7+ AWAJVKDEQJMYIO InChI=1S/C25H37NO7/c1-22-7-6-16(29-3)24-14-8-13-15(28-2)9-23(17(14)18(13)30-4)25(33-12-32-23,20(31-5)19(22)24)21(24)26(10-22)11-27/h11,13-21H,6-10,12H2,1-5H3 CC12CCC(C34C1C(C5(C3N(C2)C=O)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)OC 0.468 TeroMol:(TKC121559) 8388608 464.265 653 10.891 731131221978911695 731117880531119374 8038 +1 1 0.770 0.816 -37.756 1.000 0.992 52.887 C23H30O7 [M + Na]+ C23H30NaO7+ KKEKLEUWEJUCRA InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3 Rhaphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 4.100 14018327;10477119;10669698;25751148;25751149 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0320712);HMDB:(HMDB0030828);CHEBI:(175340);SUPERNATURAL:(SN0187837);PUBCHEM:(14018327 10477119 10669698 25751148 25751149);DSSTox:(DTXSID701129656);LOTUS:(Q105142161);GNPS:(CCMSLIB00000846707);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KKEKLEUWEJUCRA-UHFFFAOYSA-N) 137760870522 441.189 653 10.891 731131242166097018 731117880493370634 8037 +1 1 0.039 0.039 -475.630 0.999 0.999 107.623 C29H38N2O5 [M + K]+ C29H38KN2O5+ RUWNNMYCDLXNBR InChI=1S/C29H38N2O5/c1-35-23-11-7-19(8-12-23)15-25-27(32)28(33)26(16-20-9-13-24(36-2)14-10-20)31(18-22-5-6-22)29(34)30(25)17-21-3-4-21/h7-14,21-22,25-28,32-33H,3-6,15-18H2,1-2H3 (4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-4,7-bis[(4-methoxyphenyl)methyl]-1,3-diazepan-2-one COC1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3CC3)CC4CC4)CC5=CC=C(C=C5)OC)O)O 3.800 462346 PUBCHEMANNOTATIONBIO;PUBCHEM:(462346);PUBMED 16777282 533.241 654 10.892 731131397544089977 731117880573062418 8039 +1 1 0.020 0.020 -445.813 1.000 0.617 86.525 C35H43N3O7 [M + H]+ C35H44N3O7+ DCYSXYQLGOWCTF InChI=1S/C35H43N3O7/c1-20(2)32(35(41)36-17-16-22-8-11-24(42-4)12-9-22)38-28-15-13-25-26(19-29(28)40)27(37-21(3)39)14-10-23-18-30(43-5)33(44-6)34(45-7)31(23)25/h8-9,11-13,15,18-20,27,32H,10,14,16-17H2,1-7H3,(H,36,41)(H,37,39)(H,38,40) 2-({10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2(7),3,5,11,14-hexaen-14-yl}amino)-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide CC(C)C(C(=O)NCCC1=CC=C(C=C1)OC)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C 4.755 75491950;135638066 COCONUT:(CNP0356138);SUPERNATURAL:(SN0062461);PUBCHEM:(75491950 135638066) 3145730 618.318 654 10.893 731131331022427958 731117880610811158 8040 +1 1 0.138 0.138 -170.996 1.000 1.000 114.269 C16H21NO2 [M + H]+ C16H22NO2+ OXLUDJDNYUIQJO InChI=1S/C16H21NO2/c18-16(13-3-4-13)14-5-7-15(8-6-14)19-12-11-17-9-1-2-10-17/h5-8,13H,1-4,9-12H2 Cyclopropyl(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)methanone C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C3CC3 2.600 93727246 PUBCHEM:(93727246) 2 260.165 654 10.899 731131233081234450 731117880648559898 8041 +1 2 0.304 0.304 -278.325 0.024 0.342 53.098 C30H31N5O4 [M + H]+ C30H32N5O4+ FAEKZNKRXWDANW InChI=1S/C30H31N5O4/c1-17-12-13-20(14-18(17)2)28-33-30-31-19(3)25(29(36)32-22-10-8-7-9-11-22)26(35(30)34-28)21-15-23(37-4)27(39-6)24(16-21)38-5/h7-16,26H,1-6H3,(H,32,36)(H,31,33,34) 2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide CC1=C(C=C(C=C1)C2=NN3C(C(=C(NC3=N2)C)C(=O)NC4=CC=CC=C4)C5=CC(=C(C(=C5)OC)OC)OC)C 5.400 135824894 PUBCHEM:(135824894) 2 526.244 654 10.902 731131238462526548 731117880686308638 8042 +1 1 0.301 0.301 -227.922 1.000 1.000 116.411 C32H36N2O6 [M + H]+ C32H37N2O6+ ZQTGNEFTUYHAAU InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2 Nigramide P C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.300 163023494;11432734;72959348;132602695 COCONUT:(CNP0300526);SUPERNATURAL:(SN0477772);PUBCHEM:(163023494 11432734 72959348 132602695);LOTUS:(Q105381741 Q105381742) 271581186 545.265 654 10.908 731131258641323211 731117880728251682 8043 +1 3 0.055 0.055 -286.316 0.190 0.423 51.679 C30H37N5O5 [M + H]+ C30H38N5O5+ PDNKJYMGQZYDRS InChI=1S/C30H37N5O5/c1-19(2)26-29(39)33-23(17-21-12-7-4-8-13-21)30(40)35-15-9-14-24(35)28(38)31-18-25(36)32-22(27(37)34-26)16-20-10-5-3-6-11-20/h3-8,10-13,19,22-24,26H,9,14-18H2,1-2H3,(H,31,38)(H,32,36)(H,33,39)(H,34,37) Dianthin F CC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4 2.800 162908781;11249796;72768909 COCONUT:(CNP0177455);SUPERNATURAL:(SN0282527);PUBCHEM:(162908781 11249796 72768909);LOTUS:(Q105206618);KNAPSACK:(PDNKJYMGQZYDRS-UHFFFAOYSA-N) 271581202 548.284 654 10.908 731131226475205596 731117880770194726 8044 +1 1 0.085 0.085 -368.286 0.999 0.048 158.821 C29H48O10 [M + K]+ C29H48KO10+ TYULKRDSAGUMRU InChI=1S/C29H48O10/c1-8-18-12-14(3)19(30)10-11-29(7)27(39-29)16(5)21(9-2)37-22(32)13-20(31)15(4)26(18)38-28-25(35)24(34)23(33)17(6)36-28/h10-11,14-18,20-21,23-28,31,33-35H,8-9,12-13H2,1-7H3 Juvenimicin C CCC1CC(C(=O)C=CC2(C(O2)C(C(OC(=O)CC(C(C1OC3C(C(C(C(O3)C)O)O)O)C)O)CC)C)C)C 2.100 162911321;162911322;162911323;139585547 COCONUT:(CNP0180212);SUPERNATURAL:(SN0363743);MESH:(139585547);PUBCHEM:(162911321 162911322 162911323 139585547);LOTUS:(Q77424863 Q104197962);PUBMED 271581254 595.289 655 10.909 731131247476085922 731117880812137770 8045 +1 1 0.165 0.165 -217.744 1.000 1.000 173.520 C14H21NO [M + H]+ C14H22NO+ ZTEHUANDSXDAIP InChI=1S/C14H21NO/c16-13-2-1-3-15(13)14-11-5-9-4-10(7-11)8-12(14)6-9/h9-12,14H,1-8H2 2-Pyrrolidinone, N-(2-adamantyl)- C1CC(=O)N(C1)C2C3CC4CC(C3)CC2C4 2.200 64477 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(64477);DSSTox:(DTXSID40218369) 137506062338 220.170 655 10.910 731131239142003807 731117880854080814 8046 +1 1 0.099 0.099 -170.614 1.000 1.000 184.192 C21H34O3 [M + H]+ C21H35O3+ XWQGXSOXZHQUNY InChI=1S/C21H34O3/c1-3-5-7-11-16-17(22-16)13-9-10-14-19-21(24-19)15-20-18(23-20)12-8-6-4-2/h3,9-10,16-21H,1,4-8,11-15H2,2H3 2-(pent-4-en-1-yl)-3-(4-{3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl}but-2-en-1-yl)oxirane CCCCCC1C(O1)CC2C(O2)CC=CCC3C(O3)CCCC=C 5.200 162904750;15070787;72744319 COCONUT:(CNP0173077);SUPERNATURAL:(SN0442068);PUBCHEM:(162904750 15070787 72744319);LOTUS:(Q105343711) 271581186 335.259 655 10.910 731131242723939461 731117880891829554 8047 +1 1 0.272 0.735 -119.254 1.000 0.868 47.925 C25H32O8 [M + Na]+ C25H32NaO8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 483.200 655 10.910 731131246674973840 731117880933772598 8048 +1 2 0.028 0.020 -180.647 0.303 0.320 9.537 C11H22FNO2 [M + Na]+ C11H22FNNaO2+ FBNUVLKQKPQUCZ InChI=1S/C11H22FNO2/c1-10(2,3)8(7-12)13-9(14)15-11(4,5)6/h8H,7H2,1-6H3,(H,13,14) [(S)-1-(Fluoromethyl)-2,2-dimethylpropyl]carbamic acid tert-butyl ester CC(C)(C)C(CF)NC(=O)OC(C)(C)C 3.100 102082027;25027238 PUBCHEM:(102082027 25027238);DSSTox:(DTXSID301166573) 137438953474 242.152 655 10.911 731131247186678940 731117880967327034 8049 +1 1 0.055 0.055 -748.373 0.999 0.981 39.791 C31H42N2O8 [M + H]+ C31H43N2O8+ AQKSTZMIVRWLML InChI=1S/C31H42N2O8/c1-5-33-15-28(41-27(36)17-8-6-7-9-20(17)32-16(2)34)11-10-24(35)30-22(28)13-19(25(30)33)29(37)14-21(39-3)18-12-23(30)31(29,38)26(18)40-4/h6-9,18-19,21-26,35,37-38H,5,10-15H2,1-4H3,(H,32,34) 11-ethyl-3,8,16-trihydroxy-4,6-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-acetamidobenzoate CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC(=O)C7=CC=CC=C7NC(=O)C 1.100 101690827;162938727 COCONUT:(CNP0208976);TeroMol:(TKC176350);SUPERNATURAL:(SN0012580);PUBCHEM:(101690827 162938727);LOTUS:(Q104916900) 279969794 571.302 655 10.912 731131258393859264 731117881009270078 8050 +1 1 0.005 0.005 -307.575 1.000 0.992 87.218 C21H33N3O7 [M + Na]+ C21H33N3NaO7+ SZUHNEQMPMWWNB InChI=1S/C21H33N3O7/c1-5-18(25)22-8-11-29-15-21(14-28-4,16-30-12-9-23-19(26)6-2)17-31-13-10-24-20(27)7-3/h4-7H,1-3,8-17H2,(H,22,25)(H,23,26)(H,24,27) C=CC(=O)NCCOCC(CO[CH])(COCCNC(=O)C=C)COCCNC(=O)C=C -0.500 58980474 PUBCHEM:(58980474) 2 462.221 655 10.913 731131273724040526 731117881051213122 8051 +1 1 0.102 0.102 -353.282 1.000 1.000 97.249 C28H33NO7 [M + H]+ C28H34NO7+ HVOLBQUGFVRMJR InChI=1S/C28H33NO7/c1-32-23-14-18(15-24(33-2)27(23)34-3)7-10-25(30)29-13-12-28(31)11-5-4-6-20(28)26(29)19-8-9-21-22(16-19)36-17-35-21/h7-10,14-16,20,26,31H,4-6,11-13,17H2,1-3H3 1-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC3(CCCCC3C2C4=CC5=C(C=C4)OCO5)O 4.000 127254169;6576421;163076937;16399565;124385531;124385532;3821395 COCONUT:(CNP0378630);SUPERNATURAL:(SN0136694);PUBCHEM:(127254169 6576421 163076937 16399565 124385531 124385532 3821395) 3145730 496.234 655 10.913 731132031320205665 731117881088961862 8052 +1 1 0.260 0.648 -151.678 1.000 1.000 161.953 C25H32O8 [M + H]+ C25H33O8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 461.218 655 10.913 731131284457264576 731117881130904906 8053 +1 1 0.245 0.245 -405.293 0.987 0.925 34.412 C28H33NO7 [M + Na]+ C28H33NNaO7+ HVOLBQUGFVRMJR InChI=1S/C28H33NO7/c1-32-23-14-18(15-24(33-2)27(23)34-3)7-10-25(30)29-13-12-28(31)11-5-4-6-20(28)26(29)19-8-9-21-22(16-19)36-17-35-21/h7-10,14-16,20,26,31H,4-6,11-13,17H2,1-3H3 1-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC3(CCCCC3C2C4=CC5=C(C=C4)OCO5)O 4.000 127254169;6576421;163076937;16399565;124385531;124385532;3821395 COCONUT:(CNP0378630);SUPERNATURAL:(SN0136694);PUBCHEM:(127254169 6576421 163076937 16399565 124385531 124385532 3821395) 3145730 518.216 655 10.914 731131248675656874 731117881168653646 8054 +1 1 0.172 0.172 -295.824 1.000 0.991 151.454 C20H21NO3 [M + H]+ C20H22NO3+ KQYSIFIPXCMPLJ InChI=1S/C20H21NO3/c22-19(21-13-5-2-6-14-21)15-24-18-11-9-17(10-12-18)20(23)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2 Piperidine, 1-((4-benzoylphenoxy)acetyl)- C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3 3.846 3038920 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3038920);DSSTox:(DTXSID10194823) 137506062338 324.160 655 10.915 731131258830066902 731117881210596690 8055 +1 1 0.150 0.150 -207.346 1.000 1.000 100.629 C25H32O8 [M - H2O + H]+ C25H31O7+ DJEMZLJVTQVYRD InChI=1S/C25H32O8/c1-25(2)32-11-15-7-13-8-19(30-5)23(27)24(31-6)21(13)20(16(15)12-33-25)14-9-17(28-3)22(26)18(10-14)29-4/h8-10,15-16,20,26-27H,7,11-12H2,1-6H3 Brugunin A CC1(OCC2CC3=CC(=C(C(=C3C(C2CO1)C4=CC(=C(C(=C4)OC)O)OC)OC)O)OC)C 3.600 77916054;70697994 COCONUT:(CNP0121443);CHEBI:(67763);SUPERNATURAL:(SN0067164);MESH:(70697994);PUBCHEM:(77916054 70697994);LOTUS:(Q115949046);PUBMED:(null) 271581286 443.207 655 10.915 731131271312315704 731117881248345430 8056 +1 1 0.031 0.031 -353.962 1.000 0.999 90.427 C27H39NO8 [M + H]+ C27H40NO8+ DKAJJLPTJBSTIK InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32) 17-Hydroxy-Isomigrastatin CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C)OC)O 1.700 101765558;162901717;162901718;10118106;73000108;11540678 COCONUT:(CNP0169871);SUPERNATURAL:(SN0067810);PUBCHEM:(101765558 162901717 162901718 10118106 73000108 11540678);LOTUS:(Q104982960 Q75067880) 271581186 506.276 655 10.915 731131342489655236 731117881286094170 8057 +1 1 0.393 0.374 -280.009 1.000 1.000 80.377 C30H40N2O7 [M + H]+ C30H41N2O7+ AMGMEJZMJQUMLN InChI=1S/C30H40N2O7/c1-5-7-13-31(14-8-6-2)27(33)18-32-17-22(20-9-12-24-26(15-20)39-19-38-24)28(30(34)35)29(32)21-10-11-23(36-3)25(16-21)37-4/h9-12,15-16,22,28-29H,5-8,13-14,17-19H2,1-4H3,(H,34,35) 4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(3,4-dimethoxy-phenyl)-pyrrolidine-3-carboxylic acid CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC(=C(C=C2)OC)OC)C(=O)O)C3=CC4=C(C=C3)OCO4 2.400 22322456;53650389;102023890;69273037;11827657 PUBCHEM:(22322456 53650389 102023890 69273037 11827657);PUBMED:(null) 66 541.292 655 10.918 731131339830466445 731117881369980258 8059 +1 1 0.126 0.126 -271.242 1.000 1.000 182.841 C26H31NO7 [M + H]+ C26H32NO7+ SEUMXYBYVSSSKY InChI=1S/C26H31NO7/c1-15(2)33-20-11-9-19(10-12-20)13-17(4)24(29)23-21(28)14-22(34-25(23)30)16(3)7-6-8-18(5)27-26(31)32/h8-16,27-28H,6-7H2,1-5H3,(H,31,32) [(E)-6-[4-hydroxy-5-[(Z)-2-methyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]hept-2-en-2-yl]carbamic acid CC(C)OC1=CC=C(C=C1)C=C(C)C(=O)C2=C(C=C(OC2=O)C(C)CCC=C(C)NC(=O)O)O 5.200 137287253 PUBCHEM:(137287253) 2 470.218 655 10.921 731131287670101462 731117881407728998 8060 +1 1 0.254 0.358 -174.848 1.000 0.500 147.391 C25H32O8 [M + H3N + H]+ C25H36NO8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 478.244 655 10.922 731131365239560271 731117881445477738 8061 +1 1 0.208 0.208 -66.406 1.000 1.000 126.118 C15H24O [M - H2O + H]+ C15H23+ CONNBPFWSVVFMM InChI=1S/C15H24O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,14-16H,1,4,6-10H2,2-3H3 CC1=CCC(CC1)C(=C)CCC(C(=C)C)O 4.254 TeroMol:(TKC042744) 8388608 203.180 655 10.923 731131288383133164 731117881483226478 8062 +1 1 0.167 0.167 -347.355 1.000 0.771 21.079 C32H36N2O6 [M + Na]+ C32H36N2NaO6+ FMEUGRKVXXOSBT InChI=1S/C32H36N2O6/c1-6-39-26-15-12-23(19-27(26)38-5)29-28(31(36)32(37)34(29)17-16-33(3)4)30(35)25-14-13-24(18-21(25)2)40-20-22-10-8-7-9-11-22/h7-15,18-19,29,35H,6,16-17,20H2,1-5H3 (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione CCOC1=C(C=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCN(C)C)OC 5.100 4038053;97958184;97958185;5940244;5994495;98375796;98375797;3852243 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4038053 97958184 97958185 5940244 5994495 98375796 98375797 3852243) 67108866 567.247 655 10.924 731131259274663151 731117881520975218 8063 +1 1 0.136 0.136 -480.544 1.000 0.999 77.349 C29H30N2O5 [M + H]+ C29H31N2O5+ XMNDUVZDZIQHTG InChI=1S/C29H30N2O5/c1-19-17-23(36-18-20-7-5-4-6-8-20)13-14-24(19)27(33)25-26(21-9-11-22(32)12-10-21)31(16-15-30(2)3)29(35)28(25)34/h4-14,17,26,32-33H,15-16,18H2,1-3H3 (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN(C)C)C4=CC=C(C=C4)O)O 4.500 4679937;6184079;5777356;40909703;40909705;3266496;98324479;98324481 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4679937 6184079 5777356 40909703 40909705 3266496 98324479 98324481) 67108866 487.223 656 10.926 731131333492873058 731117881558723958 8064 +1 1 0.210 0.210 -65.450 1.000 1.000 183.742 C15H22O2 [M + H]+ C15H23O2+ KXTCYNARSLCXMW InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5,8,10,13H,6-7,9H2,1-4H3 3,7-Bisaboladiene-2,8-Dione CC1=CCC(CC1=O)C(=CC(=O)CC(C)C)C 3.000 101289687;162960205;162960206;90473621 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0231338);HMDB:(HMDB0038198);TeroMol:(TKC042519 TKC179775);SUPERNATURAL:(SN0198274);FooDB:(FDB017437);PUBCHEM:(101289687 162960205 162960206 90473621);DSSTox:(DTXSID601160700);LOTUS:(Q105147502);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(KXTCYNARSLCXMW-UHFFFAOYSA-N) 138306125850 235.170 656 10.929 731131334981850989 731117881634221438 8066 +1 1 0.218 0.218 -233.356 1.000 1.000 102.281 C34H43N3O6 [M + H]+ C34H44N3O6+ LTWHNAVPDHSTFH InChI=1S/C34H43N3O6/c38-31-4-1-25(19-28(31)22-35-7-13-41-14-8-35)34(26-2-5-32(39)29(20-26)23-36-9-15-42-16-10-36)27-3-6-33(40)30(21-27)24-37-11-17-43-18-12-37/h1-6,19-21,34,38-40H,7-18,22-24H2 4-[Bis[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-2-(morpholin-4-ylmethyl)phenol C1COCCN1CC2=C(C=CC(=C2)C(C3=CC(=C(C=C3)O)CN4CCOCC4)C5=CC(=C(C=C5)O)CN6CCOCC6)O 2.600 58953002 PUBCHEM:(58953002) 2 590.323 656 10.929 731131424211474908 731117881676164482 8067 +1 1 0.031 0.031 -527.414 1.000 0.988 43.640 C33H41NO7 [M + H]+ C33H42NO7+ AKIGANNVZXHRAH InChI=1S/C33H41NO7/c1-4-22(2)12-8-5-6-11-15-25(36)18-29(38)30-28-17-24(16-26(37)21-35)27(31(39)33(28,3)41-32(30)40)20-34-19-23-13-9-7-10-14-23/h7,9-10,13-14,16-18,20,22,34-36,38H,4-6,8,11-12,15,19,21H2,1-3H3 6-[(Benzylamino)methylidene]-3-(1,3-dihydroxy-10-methyldodec-2-enylidene)-5-(3-hydroxy-2-oxopropylidene)-7a-methyl-1-benzofuran-2,7-dione CCC(C)CCCCCCC(=CC(=C1C2=CC(=CC(=O)CO)C(=CNCC3=CC=CC=C3)C(=O)C2(OC1=O)C)O)O 6.500 162788454;162788455 COCONUT:(CNP0000285);SUPERNATURAL:(SN0023283);PUBCHEM:(162788454 162788455) 3145730 564.297 656 10.931 731131366124558431 731117881713913222 8068 +1 1 0.090 0.090 -235.399 1.000 0.974 55.390 C28H25NO7 [M + H]+ C28H26NO7+ RCEIRZZMRSRJOR InChI=1S/C28H25NO7/c1-16-4-10-21(34-3)20(12-16)26(30)24-25(18-6-8-19(33-2)9-7-18)29(28(32)27(24)31)14-17-5-11-22-23(13-17)36-15-35-22/h4-13,25,30H,14-15H2,1-3H3 (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione CC1=CC(=C(C=C1)OC)C(=C2C(N(C(=O)C2=O)CC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)OC)O 4.600 108689384 PUBCHEM:(108689384) 2 488.171 657 10.946 731131263125034242 731117881751661962 8069 +1 1 0.077 0.077 -317.484 0.997 0.948 16.108 C28H25NO8 [M - H2O + Na]+ C28H23NNaO7+ DAWRDYFAYQCYKS InChI=1S/C28H25NO8/c1-33-19-6-3-17(4-7-19)25-24(26(30)18-5-12-22-23(15-18)37-16-36-22)27(31)28(32)29(25)13-14-35-21-10-8-20(34-2)9-11-21/h3-12,15,25,30H,13-14,16H2,1-2H3 (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione COC1=CC=C(C=C1)C2C(=C(C3=CC4=C(C=C3)OCO4)O)C(=O)C(=O)N2CCOC5=CC=C(C=C5)OC 4.400 108697404 PUBCHEM:(108697404) 2 508.137 657 10.946 731131263754179853 731117881789410702 8070 +1 1 0.105 0.178 -430.911 1.000 1.000 56.283 C28H23NO7 [M + H]+ C28H24NO7+ DBQPLZZVZIOYBC InChI=1S/C28H23NO7/c1-35-22-14-12-18(16-23(22)36-2)25-24(21(30)13-11-17-7-4-3-5-8-17)26(31)27(32)29(25)20-10-6-9-19(15-20)28(33)34/h3-16,25,31H,1-2H3,(H,33,34) 3-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid COC1=C(C=C(C=C1)C2C(=C(C(=O)N2C3=CC=CC(=C3)C(=O)O)O)C(=O)C=CC4=CC=CC=C4)OC 4.400 5442715;5762061;3126821;1116564;1116565;1116566;54720157;54720158 COCONUT:(CNP0341901);SUPERNATURAL:(SN0061446);PUBCHEM:(5442715 5762061 3126821 1116564 1116565 1116566 54720157 54720158) 3145730 486.156 657 10.947 731131265536759063 731117881831353746 8071 +1 1 0.021 0.021 -364.418 1.000 0.995 100.623 C20H16O4 [M + H]+ C20H17O4+ LFSWIAPTBBGRDH InChI=1S/C20H16O4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-8H,9-12H2 Calix[4]furan C1C2=CC=C(O2)CC3=CC=C(O3)CC4=CC=C(O4)CC5=CC=C1O5 4.200 10969245 CHEBI:(51407);PUBCHEM:(10969245);DSSTox:(DTXSID401118153);PUBMED:(null) 137438953570 321.113 657 10.948 731131274206385497 731117881869102486 8072 +1 1 0.073 0.073 -431.256 1.000 1.000 74.736 C20H23NO4 [M + H]+ C20H24NO4+ IKZYPGQHZBTYBP InChI=1S/C20H23NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-7,10-12,21H,8-9H2,1-4H3 1-(3,4-Dimethoxybenzyl)-2,3-dihydro-6,7-dimethoxyisoquinolinium chloride COC1=C(C=C(C=C1)CC2=C3C=C(C(=CC3=CCN2)OC)OC)OC 2.800 418320 NORMAN:(NS00065817);PUBCHEM:(418320);DSSTox:(DTXSID20916078) 137439215618 342.171 657 10.949 731131370545354937 731117881906851226 8073 +1 1 0.024 0.024 -375.800 0.999 0.993 51.293 C28H25NO8 [M + H]+ C28H26NO8+ PRBXTFMBYCVNKW InChI=1S/C28H25NO8/c1-33-18-7-5-17(6-8-18)25-24(26(30)20-13-19(34-2)9-11-21(20)35-3)27(31)28(32)29(25)14-16-4-10-22-23(12-16)37-15-36-22/h4-13,25,30H,14-15H2,1-3H3 (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione COC1=CC=C(C=C1)C2C(=C(C3=C(C=CC(=C3)OC)OC)O)C(=O)C(=O)N2CC4=CC5=C(C=C4)OCO5 4.200 108689348 PUBCHEM:(108689348) 2 504.166 657 10.949 731131267868792098 731117881944599966 8074 +1 1 0.153 0.153 -75.677 0.993 0.621 13.320 C18H16O4 [M + Na]+ C18H16NaO4+ OLYDJYCNBCBHOZ InChI=1S/C18H16O4/c1-13(19)21-17(15-9-5-3-6-10-15)18(22-14(2)20)16-11-7-4-8-12-16/h3-12H,1-2H3 (2-Acetyloxy-1,2-diphenylethenyl) acetate CC(=O)OC(=C(C1=CC=CC=C1)OC(=O)C)C2=CC=CC=C2 3.300 5376015;10902535;229104 PUBCHEM:(5376015 10902535 229104);PUBMED:(null) 66 319.095 657 10.951 731131280564950383 731117881986543010 8075 +1 1 0.122 0.122 -226.457 1.000 0.865 39.728 C28H28N2O4 [M + H]+ C28H29N2O4+ YXSCQXRWQAFHEN InChI=1S/C28H28N2O4/c1-33-25-13-7-21(8-14-25)11-17-27(31)29-19-23-3-5-24(6-4-23)20-30-28(32)18-12-22-9-15-26(34-2)16-10-22/h3-18H,19-20H2,1-2H3,(H,29,31)(H,30,32) 3-(4-methoxyphenyl)-N-[[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide COC1=CC=C(C=C1)C=CC(=O)NCC2=CC=C(C=C2)CNC(=O)C=CC3=CC=C(C=C3)OC 4.300 1293991;1293994 PUBCHEM:(1293991 1293994) 2 457.213 657 10.951 731131375549159663 731117882024291750 8076 +1 1 0.402 0.576 -82.998 1.000 0.378 125.805 C23H28O8 [M + H3N + H]+ C23H32NO8+ AJMQKDTUOKAQNT InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3 De-4'-Methylyangabin COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.600 154790474;75068201;53356312;91884962;129316652;44555396 COCONUT:(CNP0133241);CHEBI:(67630);SUPERNATURAL:(SN0007269);PUBCHEM:(154790474 75068201 53356312 91884962 129316652 44555396);LOTUS:(Q104913278 Q104913279 Q27136097);PUBMED:(null) 271581282 450.213 657 10.955 731131370335639720 731117882062040490 8077 +1 1 0.243 0.243 -245.787 1.000 0.995 53.198 C34H38N2O6 [M + H]+ C34H39N2O6+ MWYIPUPDBMGRSR InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2 Pipercyclobutanamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7 4.900 15508396;162909726;162909727;162909728;66575631;73087998;131751971;131752845;11757741;122385044 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0178463);HMDB:(HMDB0036360 HMDB0040522);CHEBI:(66757);SUPERNATURAL:(SN0237590);MESH:(11757741 131752845);FooDB:(FDB015235 FDB020288);PUBCHEM:(15508396 162909726 162909727 162909728 66575631 73087998 131751971 131752845 11757741 122385044);LOTUS:(Q105173878 Q105173871 Q27135383 Q105173872);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 571.281 657 10.956 731131306825487931 731117882103983534 8078 +1 1 0.109 0.109 -185.451 1.000 0.999 122.668 C23H28O8 [M + Na]+ C23H28NaO8+ NMADEHNCDDZBDE InChI=1S/C23H28O8/c24-20-16-8-1-3-10-18(16)22(26)30-14-7-15-31-23(27)19-11-4-2-9-17(19)21(25)29-13-6-5-12-28-20/h1-6,16-19H,7-15H2 [6beta,6'beta-[Propane-1,3-diylbis(oxycarbonyl)]bis[(1S)-3-cyclohexene-1beta-carboxylic acid]]2-butene-1,4-diyl ester C1COC(=O)C2CC=CCC2C(=O)OCC=CCOC(=O)C3CC=CCC3C(=O)OC1 2.600 102049044 PUBCHEM:(102049044) 2 455.168 657 10.956 731131324743554793 731117882141732274 8079 +1 1 0.341 0.341 -96.306 1.000 1.000 286.556 C15H20O4 [M - H2O + H]+ C15H19O3+ ZMNAHABFTFEFSR InChI=1S/C15H20O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h11-14,16-17H,1-7H2 C=C1CCC(C(=C)CC2C(CC1O)C(=C)C(=O)O2)O 2.070 TeroMol:(TKC208091) 8388608 247.133 658 10.960 731131276894934372 731117882179481014 8080 +1 1 0.512 0.706 -130.444 1.000 1.000 133.467 C17H21NO3 [M + H]+ C17H22NO3+ USDFAFZPUOHPKV InChI=1S/C17H21NO3/c1-13(2)9-10-18-17(19)6-4-3-5-14-7-8-15-16(11-14)21-12-20-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,18,19) 5-(2H-1,3-benzodioxol-5-yl)-N-(3-methylbutyl)penta-2,4-dienamide CC(C)CCNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.571 54369482;45482110;88780277;88782815 COCONUT:(CNP0267633);SUPERNATURAL:(SN0378668);PUBCHEM:(54369482 45482110 88780277 88782815);LOTUS:(Q105278143 Q105278142);PUBMED:(null) 271581250 288.160 658 10.965 731131282892789125 731117882221424058 8081 +1 1 0.058 0.084 -644.020 1.000 0.499 56.069 C35H40N2O7 [M + H]+ C35H41N2O7+ DSJRPCHHGSEPEB InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40) 3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-3-(4-methoxyphenyl)-N-[2-(pyridin-2-yl)ethyl]propanamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O 5.500 163079493;135640363 COCONUT:(CNP0384561);SUPERNATURAL:(SN0074176);PUBCHEM:(163079493 135640363) 3145730 601.292 658 10.966 731131288328607201 731117882259172798 8082 +1 1 0.372 0.372 -260.121 1.000 1.000 160.574 C24H27NO4 [M + H]+ C24H28NO4+ HEOHAISYUOGPDX InChI=1S/C24H27NO4/c1-18(2)15-16-28-22-12-10-21(11-13-22)23(29-19(3)26)17-25-24(27)14-9-20-7-5-4-6-8-20/h4-15,23H,16-17H2,1-3H3,(H,25,27) 1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-(3-phenylprop-2-enamido)ethyl acetate CC(=CCOC1=CC=C(C=C1)C(CNC(=O)C=CC2=CC=CC=C2)OC(=O)C)C 4.500 163189088;162970094;162970095 COCONUT:(CNP0241594);SUPERNATURAL:(SN0123436);PUBCHEM:(163189088 162970094 162970095);LOTUS:(Q105026948) 271581186 394.202 658 10.967 731131294146106887 731117882301115842 8083 +1 1 0.328 0.328 -218.632 1.000 1.000 268.213 C20H35NO3 [M + H]+ C20H36NO3+ YCRHZEHWEYAHCO InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24) 2-(octadeca-9,12-dienamido)acetic acid CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)O 5.900 9997235;5353808;6433346;40786264;4372 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0215585);MiMeDB:(MMDBc0000747);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6433346);CHEBI:(150011 93339 165892);SUPERNATURAL:(SN0446743);MESH:(6433346);PUBCHEM:(9997235 5353808 6433346 40786264 4372);DSSTox:(DTXSID501334847);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138637475942 338.270 658 10.967 731131295995794962 731117882338864582 8084 +1 3 0.195 0.195 -269.034 0.195 0.190 34.894 C29H33FN12O2 [M + Na]+ C29H33FN12NaO2+ QQOAIYCFKVHGHW InChI=1S/C29H33FN12O2/c1-16-12-41(13-17(2)32-16)24-6-5-19(10-22(24)30)33-29-31-11-18-9-21(28(43)42(26(18)35-29)20-7-8-44-15-20)27-34-23(14-39(27)3)25-36-38-40(4)37-25/h5-6,9-11,14,16-17,20,32H,7-8,12-13,15H2,1-4H3,(H,31,33,35) 2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltetrazol-5-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one CC1CN(CC(N1)C)C2=C(C=C(C=C2)NC3=NC=C4C=C(C(=O)N(C4=N3)C5CCOC5)C6=NC(=CN6C)C7=NN(N=N7)C)F 2.100 89631869 PUBCHEM:(89631869) 2 623.274 658 10.967 731131325431420662 731117882376613322 8085 +1 1 0.108 0.108 -597.022 1.000 0.993 45.005 C33H40N2O10 [M + H]+ C33H41N2O10+ VRKGMHQUKPFVFT InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 Reserpin N-oxide COC1C(CC2C[N+]3(CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 3.500 101277313;12442717;12442718 SUPERNATURAL:(SN0398092);PUBCHEM:(101277313 12442717 12442718);LOTUS:(Q105291828) 269484034 625.277 658 10.968 731131283639375265 731117882418556366 8086 +1 1 0.049 0.049 -252.670 1.000 1.000 142.407 C20H32N2O2 [M + H]+ C20H33N2O2+ SKWQXGGBGFIPEI InChI=1S/C20H32N2O2/c1(9-21-11-15-23-16-12-21)3-19-5-7-20(8-6-19)4-2-10-22-13-17-24-18-14-22/h5-8H,1-4,9-18H2 1,4-Bis(3'-morpholinopropyl-1'-yl-1')benzene C1COCCN1CCCC2=CC=C(C=C2)CCCN3CCOCC3 2.500 44148066 MESH:(44148066);PUBCHEM:(44148066);DSSTox:(DTXSID50221384) 137438953478 333.254 658 10.969 731131322914838238 731117882456305106 8087 +1 1 0.049 0.054 -446.471 1.000 0.998 42.140 C27H37NO6 [M + Na]+ C27H37NNaO6+ BIQICBSXLAWWPY InChI=1S/C27H37NO6/c1-18(10-6-12-20(3)16-23-25(31)21(4)27(33)34-23)8-5-9-19(2)11-7-13-22-14-15-28(26(22)32)17-24(29)30/h8,11,14,16,20,31H,5-7,9-10,12-13,15,17H2,1-4H3,(H,29,30) 2-{3-[13-(3-hydroxy-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid CC1=C(C(=CC(C)CCCC(=CCCC(=CCCC2=CCN(C2=O)CC(=O)O)C)C)OC1=O)O 5.300 162924555;76211595;54726844 COCONUT:(CNP0194204);TeroMol:(TKC174033 TKC174034);SUPERNATURAL:(SN0026604);PUBCHEM:(162924555 76211595 54726844);LOTUS:(Q104936707 Q104936706);PUBMED:(null) 279969858 494.252 658 10.969 731131297681905189 731117882494053846 8088 +1 1 -Infinity -Infinity -486.401 1.000 0.998 208.027 C19H19O4 [M + H]+ C19H20O4+ NIDCQGFSCHTDQY InChI=1S/C19H19O4/c1-13(19(20)23-18-5-3-4-10-22-18)14-6-7-16-12-17(21-2)9-8-15(16)11-14/h3-9,11-13,18H,10H2,1-2H3 CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3[CH][CH][CH]CO3 4.396 78069836;71433811 PUBCHEM:(78069836 71433811) 2 312.136 658 10.972 731131297379915290 731117882535996890 8089 +1 1 0.044 0.099 -316.910 1.000 1.000 194.391 C27H37NO6 [M + H]+ C27H38NO6+ BIQICBSXLAWWPY InChI=1S/C27H37NO6/c1-18(10-6-12-20(3)16-23-25(31)21(4)27(33)34-23)8-5-9-19(2)11-7-13-22-14-15-28(26(22)32)17-24(29)30/h8,11,14,16,20,31H,5-7,9-10,12-13,15,17H2,1-4H3,(H,29,30) 2-{3-[13-(3-hydroxy-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid CC1=C(C(=CC(C)CCCC(=CCCC(=CCCC2=CCN(C2=O)CC(=O)O)C)C)OC1=O)O 5.300 162924555;76211595;54726844 COCONUT:(CNP0194204);TeroMol:(TKC174033 TKC174034);SUPERNATURAL:(SN0026604);PUBCHEM:(162924555 76211595 54726844);LOTUS:(Q104936707 Q104936706);PUBMED:(null) 279969858 472.270 658 10.973 731131312311637624 731117882573745630 8090 +1 1 0.104 0.104 -143.889 1.000 1.000 205.191 C22H24O5 [M + H]+ C22H25O5+ AMZAINZKLBRMTM InChI=1S/C22H24O5/c1-5-7-15(8-6-13-23)9-10-17(24)20-19(26-4)14-18-16(21(20)25)11-12-22(2,3)27-18/h5-14,23,25H,1-4H3 (2E,4E,6E)-7-hydroxy-1-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-1-one CC=CC(=CC=CO)C=CC(=O)C1=C(C=C2C(=C1O)C=CC(O2)(C)C)OC 5.100 126659312 PUBCHEM:(126659312) 2 369.170 658 10.975 731131326278670101 731117882615688674 8091 +1 1 0.224 0.224 -283.517 1.000 1.000 45.768 C19H19NO4 [M + H]+ C19H20NO4+ SENCIPMBXUEAET InChI=1S/C19H19NO4/c21-15-6-7-16-18(13(15)11-20-8-2-1-3-9-20)14(12-24-16)19(22)17-5-4-10-23-17/h4-7,10,12,21H,1-3,8-9,11H2 3-(furan-2-carbonyl)-4-[(piperidin-1-yl)methyl]-1-benzofuran-5-ol C1CCN(CC1)CC2=C(C=CC3=C2C(=CO3)C(=O)C4=CC=CO4)O 3.400 91821429 COCONUT:(CNP0304649);SUPERNATURAL:(SN0343305);PUBCHEM:(91821429) 3145730 326.139 659 10.983 731131325867628287 731117882653437414 8092 +1 1 0.571 0.571 -193.784 1.000 1.000 137.927 C19H27NO3 [M + H]+ C19H28NO3+ JGIRYJWIVVTPIM InChI=1S/C19H27NO3/c1-3-4-5-16-9-10-17(23-16)8-6-15-7-11-18(21)19(14-15)22-13-12-20-2/h7,9-11,14,20-21H,3-6,8,12-13H2,1-2H3 4-[2-(5-butylfuran-2-yl)ethyl]-2-[2-(methylamino)ethoxy]phenol CCCCC1=CC=C(O1)CCC2=CC(=C(C=C2)O)OCCNC 4.200 163038966 COCONUT:(CNP0319327);SUPERNATURAL:(SN0164717);PUBCHEM:(163038966) 3145730 318.207 659 10.984 731131317613237913 731117882703769066 8093 +1 1 0.116 0.116 -67.854 0.755 0.908 42.862 C17H28O4 [M + Na]+ C17H28NaO4+ XTYOANOPYVEUBI InChI=1S/C17H28O4/c1-14(10-11-18)6-4-8-17(13-21-16(3)20)9-5-7-15(2)12-19/h7-8,10,18-19H,4-6,9,11-13H2,1-3H3 8-hydroxy-2-(5-hydroxy-4-methylpent-3-en-1-yl)-6-methylocta-2,6-dien-1-yl acetate CC(=CCO)CCC=C(CCC=C(C)CO)COC(=O)C 2.800 163041290 COCONUT:(CNP0322305);SUPERNATURAL:(SN0440046);PUBCHEM:(163041290);LOTUS:(Q105342005 Q105342004) 271581186 319.189 659 10.985 731131327616653088 731117882745712110 8094 +1 1 0.989 0.989 -65.610 1.000 1.000 183.017 C18H25NO3 [M + H]+ C18H26NO3+ PWLZXPUSJOUTMB InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20) Pipercallosidine CC(C)CNC(=O)C=CCCCCC1=CC2=C(C=C1)OCO2 4.418 5372065;584591 COCONUT:(CNP0274583);CHEBI:(69688);SUPERNATURAL:(SN0296991);PUBCHEM:(5372065 584591);LOTUS:(Q105215894 Q27138030);GNPS:(CCMSLIB00000855537);PUBMED:(null);KNAPSACK:(PWLZXPUSJOUTMB-UHFFFAOYSA-N) 271585394 304.191 659 10.985 731131331060176704 731117882796043762 8095 +1 1 0.220 0.220 -163.726 1.000 0.994 128.873 C17H15NO3 [M + H]+ C17H16NO3+ DKGBVFRNIOJEKA InChI=1S/C17H15NO3/c1-20-12-7-8-16(21-2)11(9-12)10-14-13-5-3-4-6-15(13)18-17(14)19/h3-10H,1-2H3,(H,18,19) 3-[(2,5-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one COC1=CC(=C(C=C1)OC)C=C2C3=CC=CC=C3NC2=O 2.800 727459;727461;406226 COCONUT:(CNP0121550);SUPERNATURAL:(SN0068005);PUBCHEM:(727459 727461 406226);PUBMED 3145794 282.113 659 10.988 731131331383138132 731117882837986806 8096 +1 1 0.714 0.714 -144.941 1.000 0.991 50.540 C24H30O7 [M + H]+ C24H31O7+ IPLYBANWKWSLTE InChI=1S/C24H30O7/c1-25-19-13-17(14-20(26-2)23(19)29-5)9-7-11-31-12-8-10-18-15-21(27-3)24(30-6)22(16-18)28-4/h7-10,13-16H,11-12H2,1-6H3 1,2,3-Trimethoxy-5-[3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]prop-1-enyl]benzene COC1=CC(=CC(=C1OC)OC)C=CCOCC=CC2=CC(=C(C(=C2)OC)OC)OC 4.200 162513333 PUBCHEM:(162513333) 2 431.207 659 10.988 731131372575398084 731117882875735546 8097 +1 1 0.206 0.206 -244.069 1.000 0.998 113.524 C33H36N2O6 [M + H]+ C33H37N2O6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 557.266 659 10.990 731131360705517577 731117882917678590 8098 +1 2 0.087 0.087 -446.679 0.109 0.266 27.420 C34H51N7O7 [M + K]+ C34H51KN7O7+ VAHRPHLZONNTFF InChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41) Cbz-Hse(guanidino)-Val-Sta(3R,4S)-NHEtPh CC(C)CC(C(CC(=O)NCCC1=CC=CC=C1)O)NC(=O)C(C(C)C)NC(=O)C(CCON=C(N)N)NC(=O)OCC2=CC=CC=C2 3.200 127029970;85470898 PUBCHEMANNOTATIONBIO;MESH:(85470898);PUBCHEM:(127029970 85470898);PUBMED 16777286 708.349 660 10.995 731131344683276241 731117882955427330 8099 +1 1 0.051 0.051 -486.101 0.995 0.439 36.934 C32H38N2O8 [M + H]+ C32H39N2O8+ CVBMAZKKCSYWQR InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3 Harmonyl COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.261 53486464;154496466;134689651;92209257;92209258;92209259;92209260;518697;123132536;8550;12310903;11757905 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015221);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0056392);MESH:(8550);PUBCHEM:(53486464 154496466 134689651 92209257 92209258 92209259 92209260 518697 123132536 8550 12310903 11757905);COCONUT:(CNP0200666);NORMAN:(NS00008754);CHEBI:(27478);KEGG:(C06541);DSSTox:(DTXSID00859257 DTXSID8020383);LOTUS:(Q5263885);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CVBMAZKKCSYWQR-UHFFFAOYSA-N) 137828237694 579.271 660 10.996 731131381119195398 731117883030924810 8101 +1 1 0.037 0.037 -611.826 1.000 0.512 24.220 C33H38N2O7 [M + K]+ C33H38KN2O7+ PUZGZFDZPYTBGL InChI=1S/C33H38N2O7/c36-29(20-25(18-23-10-4-1-5-11-23)34-31(37)22-40-26-14-8-3-9-15-26)28(19-24-12-6-2-7-13-24)35-33(38)42-30-21-41-32-27(30)16-17-39-32/h1-15,25,27-30,32,36H,16-22H2,(H,34,37)(H,35,38) [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-3-hydroxy-5-[(2-phenoxyacetyl)amino]-1,6-diphenylhexan-2-yl]carbamate C1COC2C1C(CO2)OC(=O)NC(CC3=CC=CC=C3)C(CC(CC4=CC=CC=C4)NC(=O)COC5=CC=CC=C5)O 4.800 5742970;44346730 BloodExposome:(5742970);PUBCHEM:(5742970 44346730);PUBMED:(null) 4194370 613.232 660 10.997 731131392590616909 731117883068673550 8102 +1 1 0.019 0.019 -556.097 1.000 0.555 26.237 C33H38N2O7 [M + Na]+ C33H38N2NaO7+ ZVCUJGLHJHWKBP InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3 23-{[3-(diaminomethyl)phenyl]methyl}-8-hydroxy-12,18-dimethyl-13,17,24,26-tetraoxahexacyclo[16.6.3.0¹,²³.0⁶,²⁷.0⁷,¹⁶.0⁹,¹⁴]heptacosa-7,9(14),11,15-tetraene-10,25-dione CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O 4.100 162796400;162796401 COCONUT:(CNP0011897);SUPERNATURAL:(SN0481075);PUBCHEM:(162796400 162796401) 3145730 597.258 660 10.997 731131361254971412 731117883110616594 8103 +1 1 0.007 0.007 -265.477 1.000 1.000 61.123 C14H29NO4Si [M + Na]+ C14H29NNaO4Si+ FVMPSSZYZUMFDB InChI=1S/C14H29NO4Si/c1-12(2)17-20(18-13(3)4,19-14(5)6)10-8-7-9-15-11-16/h12-14H,7-10H2,1-6H3 4-Isocyanatobutyl-tri(propan-2-yloxy)silane CC(C)O[Si](CCCCN=C=O)(OC(C)C)OC(C)C 4.805 89802670 PUBCHEM:(89802670) 2 326.174 660 10.997 731131395899922787 731117883148365334 8104 +1 1 0.045 0.045 -579.164 1.000 0.999 61.827 C35H45N3O7 [M + H]+ C35H46N3O7+ JZKIDLNRYBZYCZ InChI=1S/C35H45N3O7/c1-20(2)19-37-35-36-14-13-25(38-35)16-24-17-29-22-8-11-27(40)18-26(39)10-7-21-9-12-30(41)32(44-3)28(21)6-4-5-23(15-22)31(42)33(29)45-34(24)43/h9,12,15,20,24-25,27,34,40-43H,5,7-8,10-11,13-14,16-19H2,1-3H3,(H2,36,37,38) 7,15,22,25-tetrahydroxy-6-methoxy-21-({2-[(2-methylpropyl)amino]-1,4,5,6-tetrahydropyrimidin-4-yl}methyl)-23-oxatetracyclo[16.7.1.0⁵,¹⁰.0¹⁹,²⁴]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one CC(C)CNC1=NCCC(N1)CC2CC3=C(C(=C4CC#CC5=C(CCC(=O)CC(CCC3=C4)O)C=CC(=C5OC)O)O)OC2O 3.900 162874566;162874567;162874568 COCONUT:(CNP0139500);SUPERNATURAL:(SN0179477);PUBCHEM:(162874566 162874567 162874568) 3145730 620.334 660 10.998 731131330271647531 731117883190308378 8105 +1 1 0.212 0.212 -137.045 1.000 1.000 127.748 C13H16O4 [M + H]+ C13H17O4+ BRDWSHDBOUZLKP InChI=1S/C13H16O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h4,6-7,15-16H,5H2,1-3H3 Phomalichenone A CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC)O 3.000 162982716;139589545 COCONUT:(CNP0255044);SUPERNATURAL:(SN0033217);PUBCHEM:(162982716 139589545);LOTUS:(Q104944741 Q103816946) 271581186 237.113 660 10.998 731131326031206154 731117883228057118 8106 +1 1 0.108 0.108 -210.866 1.000 1.000 193.097 C23H24O6 [M + H]+ C23H25O6+ FHQIUPHJETXRLG InChI=1S/C23H24O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-11,16H,12H2,1-5H3 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one CC1(C=CC2=C(O1)C=CC3=C2OCC(C3=O)C4=CC(=C(C=C4OC)OC)OC)C 3.900 162938364;44559034 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208592);SUPERNATURAL:(SN0085985);PUBCHEM:(162938364 44559034);LOTUS:(Q104995406);PUBMED:(null) 288358466 397.166 660 10.998 731131397112076654 731117883270000162 8107 +1 1 0.035 0.035 -286.165 1.000 1.000 109.615 C24H28O7 [M + H]+ C24H29O7+ OQNKRWQPITVLBZ InChI=1S/C24H28O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h8-13,20-21H,7H2,1-6H3 Edulisin V CCC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C(=CC)C 4.500 76801425;58488743;101670870;162789450;131753065;123646645 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0002433);HMDB:(HMDB0041198);SUPERNATURAL:(SN0272598);FooDB:(FDB021097);PUBCHEM:(76801425 58488743 101670870 162789450 131753065 123646645);DSSTox:(DTXSID101103208);LOTUS:(Q105197044);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(OQNKRWQPITVLBZ-UHFFFAOYSA-N) 138297737242 429.192 660 10.998 731131402661140879 731117883307748902 8108 +1 1 0.218 0.218 -276.691 1.000 1.000 105.143 C33H38N2O7 [M + H]+ C33H39N2O7+ QHDZEMRVUUTUAM InChI=1S/C33H38N2O7/c1-4-5-16-34(18-22-6-11-25(39-2)12-7-22)30(36)20-35-19-27(24-10-15-28-29(17-24)42-21-41-28)31(33(37)38)32(35)23-8-13-26(40-3)14-9-23/h6-15,17,27,31-32H,4-5,16,18-21H2,1-3H3,(H,37,38) (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid CCCCN(CC1=CC=C(C=C1)OC)C(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5 2.600 22322856;54227912 PUBCHEM:(22322856 54227912) 2 575.276 660 11.000 731131362446153773 731117883353886250 8109 +1 1 0.041 0.041 -260.057 0.999 0.904 53.485 C19H23NO3S [M + H]+ C19H24NO3S+ AKSOPWOEBFGMQM InChI=1S/C19H23NO3S/c1-3-22-17-11-10-15(12-18(17)23-4-2)13-20-19(21)14-24-16-8-6-5-7-9-16/h5-12H,3-4,13-14H2,1-2H3,(H,20,21) N-(3,4-diethoxybenzyl)-2-(phenylsulfanyl)acetamide CCOC1=C(C=C(C=C1)CNC(=O)CSC2=CC=CC=C2)OCC 3.900 6473102 PUBCHEM:(6473102) 2 346.148 660 11.004 731131350504970203 731117883391634990 8110 +1 1 0.298 0.474 -100.151 1.000 1.000 212.787 C15H21NO [M + H]+ C15H22NO+ RZXMFZFHBTYBOE InChI=1S/C15H21NO/c1-3-14(16-10-6-7-11-16)15(17)13-9-5-4-8-12(13)2/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3 (2S)-1-(2-methylphenyl)-2-pyrrolidin-1-ylbutan-1-one CCC(C(=O)C1=CC=CC=C1C)N2CCCC2 3.500 97183948;97183949;91704996 NORMAN:(NS00017939);PUBCHEM:(97183948 97183949 91704996) 262146 232.170 660 11.005 731131425222302183 731117883433578034 8111 +1 1 0.194 0.194 -232.700 0.999 0.701 32.931 C22H24O6 [M + Na]+ C22H24NaO6+ NURXSAWWSQDCDU InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3 12-methyl-8-(prop-2-en-1-yl)-11-(3,4,5-trimethoxyphenyl)-3,5,10-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-triene CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 4.600 162819450;122177529 COCONUT:(CNP0078794);SUPERNATURAL:(SN0255754);PUBCHEM:(162819450 122177529);LOTUS:(Q110178624);PUBMED:(null) 271581250 407.147 660 11.005 731131435074722329 731117883471326774 8112 +1 1 0.032 0.032 -294.288 1.000 1.000 101.975 C22H37NO2 [M + H]+ C22H38NO2+ LAFGKBKQDYMBTK InChI=1S/C22H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-17-22(24)23-19-20-15-14-16-21(18-20)25-2/h14-16,18H,3-13,17,19H2,1-2H3,(H,23,24) N-[(3-methoxyphenyl)methyl]tetradecanimidic acid CCCCCCCCCCCCCC(=O)NCC1=CC(=CC=C1)OC 7.200 71770308 COCONUT:(CNP0079243);SUPERNATURAL:(SN0200108);PUBCHEM:(71770308);PUBMED:(null) 3145794 348.290 660 11.007 731131361963808795 731117883513269818 8113 +1 1 0.879 0.990 -20.939 1.000 1.000 134.467 C19H23NO3 [M + H]+ C19H24NO3+ HFKLKVAMFMBFCX InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,6-dien-1-one C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 4.226 85101233;10041277 COCONUT:(CNP0326642);SUPERNATURAL:(SN0124145);MESH:(10041277);PUBCHEM:(85101233 10041277);LOTUS:(Q105027373 Q105027372);PUBMED:(null) 271581254 314.176 660 11.008 731131454125251365 731117883551018558 8114 +1 1 0.059 0.069 -414.787 1.000 0.974 101.248 C34H36N2O6 [M + H]+ C34H37N2O6+ NPUAGQSOGDMMPN InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3 Bismorphine B CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6=C7CC8C9C=CC(C1C9(C7=C(O1)C(=C6)O)CCN8C)O)OC3C(C=C4)O 3.250 75144564;145865071;10907908 COCONUT:(CNP0249335);METACYC:(CPD-12316);SUPERNATURAL:(SN0252039);MESH:(10907908);PUBCHEM:(75144564 145865071 10907908);LOTUS:(Q105183413);PUBMED:(null);KNAPSACK:(NPUAGQSOGDMMPN-UHFFFAOYSA-N) 271583318 569.265 661 11.011 731131390602516799 731117883592961602 8115 +1 1 0.062 0.062 -312.707 1.000 1.000 182.847 C19H23NO4 [M + H]+ C19H24NO4+ OJSZXJGYUVZRNU InChI=1S/C19H23NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,23H,10-11H2,1-4H3 3-Isobutyl-4-[4-(3-Methyl-2-Butenyloxy)Phenyl]-1H-Pyrrol-1-Ol-2,5-Dione CC(C)CC1=C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C 3.700 641729 COCONUT:(CNP0312878);TeroMol:(TKC039220);SUPERNATURAL:(SN0267346);MESH:(641729);PUBCHEM:(641729);LOTUS:(Q77421007);PUBMED:(null) 279969862 330.171 661 11.012 731131472907344850 731117883634904646 8116 +1 1 0.655 0.705 -119.297 1.000 1.000 169.400 C18H21NO3 [M + H]+ C18H22NO3+ RUXALYXWBMBHLF InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,6-dien-1-one C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 3.777 129858384;85321823;131752413;10935441 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217724);HMDB:(HMDB0038647);SUPERNATURAL:(SN0335920);FooDB:(FDB018042);PUBCHEM:(129858384 85321823 131752413 10935441);DSSTox:(DTXSID901152754);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138029301834 300.160 661 11.013 731131337934641026 731117883676847690 8117 +1 1 0.155 0.155 -172.661 1.000 0.975 30.309 C23H28O7 [M + Na]+ C23H28NaO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 439.174 661 11.014 731131367357683833 731117883718790734 8118 +1 1 0.137 0.137 -463.303 1.000 1.000 39.106 C22H31NO4 [M + H]+ C22H32NO4+ LBINNMJXZZEDOO InChI=1S/C22H31NO4/c1-3-23(26,4-2)17-11-12-18-27-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 Oxybutynin N-oxide CC[N+](CC)(CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O)[O-] 3.600 92285665;92285666;168892 MESH:(168892);PUBCHEM:(92285665 92285666 168892);DSSTox:(DTXSID401001669);PUBMED:(null) 137438953542 374.233 661 11.016 731131342288328623 731117883756539474 8119 +1 1 0.343 0.343 -96.330 1.000 1.000 187.125 C23H28O7 [M + H]+ C23H29O7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 417.192 661 11.017 731131436416899632 731117883794288214 8120 +1 1 0.103 0.103 -269.702 1.000 0.999 216.065 C25H35NO7 [M + H]+ C25H36NO7+ IHMJUNLQJSHJJY InChI=1S/C25H36NO7/c1-26(10-8-12-27)11-9-16-13-20(30-4)24(32-6)25(33-7)21(16)22(26)17-14-18(28-2)23(31-5)19(15-17)29-3/h13-15,22,27H,8-12H2,1-7H3/q+1 3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol C[N+]1(CCC2=CC(=C(C(=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCO 3.000 11016541 PUBCHEM:(11016541) 2 462.249 661 11.017 731131451717720824 731117883832036954 8121 +1 1 0.241 0.238 -125.039 1.000 0.500 156.793 C23H28O7 [M + H3N + H]+ C23H32NO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 434.218 661 11.017 731131387435817233 731117883869785694 8122 +1 1 0.087 0.087 -241.323 1.000 0.938 39.848 C17H17NO3 [M + H]+ C17H18NO3+ YCSMIPXQNWXSAJ InChI=1S/C17H17NO3/c1-20-15-8-3-13(4-9-15)5-12-17(19)18-14-6-10-16(21-2)11-7-14/h3-12H,1-2H3,(H,18,19) N,3-bis(4-methoxyphenyl)prop-2-enamide COC1=CC=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)OC 3.388 668249;668250 SUPERNATURAL:(SN0446775);PUBCHEM:(668249 668250);DSSTox:(DTXSID00349906) 137440002050 284.129 661 11.020 731131352505653234 731117883907534434 8123 +1 1 0.068 0.068 -634.181 1.000 1.000 53.671 C33H38FN3O5 [M + H]+ C33H39FN3O5+ UZOOGOCMUARFDV InChI=1S/C33H38FN3O5/c1-33(17-24-18-35-28-5-3-2-4-27(24)28,31(40)36-26(16-29(38)39)15-19-6-8-25(34)9-7-19)37-32(41)42-30-22-11-20-10-21(13-22)14-23(30)12-20/h2-9,18,20-23,26,30,35H,10-17H2,1H3,(H,36,40)(H,37,41)(H,38,39) 3-[(2S)-2-{[(adamantan-2-yloxy)carbonyl]amino}-2-(1H-indol-3-ylmethyl)propanamido]-4-(4-fluorophenyl)butanoic acid CC(CC1=CNC2=CC=CC=C21)(C(=O)NC(CC3=CC=C(C=C3)F)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6 5.600 9916170;9916171;44457632 PUBCHEMANNOTATIONBIO:(null);MESH:(9916170 9916171 44457632);PUBCHEM:(9916170 9916171 44457632);PUBMED:(null) 16777286 576.287 661 11.022 731131355894650877 731117883945283174 8124 +1 1 0.291 0.291 -241.291 1.000 1.000 70.636 C24H42NO9P [M + H]+ C24H43NO9P+ NBUUZDKWUDLKIB InChI=1S/C24H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h6-7,9-10,12-13,21-22,26H,2-5,8,11,14-20,25H2,1H3,(H,28,29)(H,30,31) CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O 0.800 52926285 CHEBI:(177106);LIPIDMAPS:(LMGP03050017);PUBCHEM:(52926285);LIPID:(LPS(18:3)) 6442450978 520.268 661 11.024 731131335577442165 731117883983031914 8125 +1 1 0.072 0.239 -374.122 1.000 1.000 94.558 C31H35NO7 [M + H]+ C31H36NO7+ XAJNMHOSFYGLNU InChI=1S/C31H35NO7/c1-4-6-16-37-23-13-10-21(11-14-23)29(33)27-28(32(31(35)30(27)34)20-24-9-8-18-38-24)22-12-15-25(26(19-22)36-3)39-17-7-5-2/h8-15,18-19,28,33H,4-7,16-17,20H2,1-3H3 (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC(=C(C=C4)OCCCC)OC)O 6.000 16429120;5941482;27301361;27301363;3860380 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429120 5941482 27301361 27301363 3860380) 67108866 534.248 661 11.025 731131548560006515 731117884020780654 8126 +1 1 0.089 0.089 -231.567 1.000 0.896 82.107 C18H17NO3 [M + H]+ C18H18NO3+ JCUUFOJYTJIZBH InChI=1S/C18H17NO3/c1-2-21-17-11-8-16(9-12-17)14-19-22-18(20)13-10-15-6-4-3-5-7-15/h3-14H,2H2,1H3 [(4-ethoxyphenyl)methylidene]amino 3-phenylprop-2-enoate CCOC1=CC=C(C=C1)C=NOC(=O)C=CC2=CC=CC=C2 4.200 9615596;9711103;5391719;7783945;679870;679871;129438872 COCONUT:(CNP0010477);SUPERNATURAL:(SN0162004);PUBCHEM:(9615596 9711103 5391719 7783945 679870 679871 129438872) 3145730 296.129 662 11.025 731131363385677880 731117884058529394 8127 +1 1 -Infinity -Infinity -320.654 1.000 0.999 143.162 C20H20NO3 [M + H]+ C20H21NO3+ NIXSNFRCTIGSCA InChI=1S/C20H20NO3/c1-19(2)12-13(20(3,4)21(19)24)8-7-11-16-17(22)14-9-5-6-10-15(14)18(16)23/h5-12H,1-4H3 [2,2,5,5-Tetramethyl-3-[(1E)-3-(1,3-dioxoindan-2-ylidene)-1-propenyl]-1H-pyrrole-1-yloxy]radical CC1(C=C(C(N1[O])(C)C)C=CC=C2C(=O)C3=CC=CC=C3C2=O)C 3.000 101232921 PUBCHEM:(101232921) 2 323.153 662 11.028 731131387729418527 731117884096278134 8128 +1 1 0.040 0.040 -725.094 1.000 1.000 114.857 C34H45N3O6 [M + H]+ C34H46N3O6+ NNAJQVNDYYDMNR InChI=1S/C34H45N3O6/c1-3-4-5-6-7-10-27(39)32(42)28(40)12-11-22-18-26(31(41)29(19-22)43-2)30-24-14-17-37-33(35)25(24)13-15-34(30,21-38)20-23-9-8-16-36-23/h8-9,13-16,18-19,30,32,36-38,41-42H,3-7,10-12,17,20-21,35H2,1-2H3 CCCCCCCC(=O)C(C(=O)CCC1=CC(=C(C(=C1)OC)O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)O 4.000 163151543;163151544 COCONUT:(CNP0458724);SUPERNATURAL:(SN0249957);PUBCHEM:(163151543 163151544) 3145730 592.339 662 11.031 731131443719183016 731117884138221178 8129 +1 1 0.015 0.015 -454.837 1.000 1.000 123.310 C32H38N2O6 [M + H]+ C32H39N2O6+ IMMMALLSYWTSAX InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,35H,13-18H2,1-4H3,(H,34,39)(H,37,38) (2R)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid CC(C)CC(=NCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O 5.200 137238785;135638422;135742651 COCONUT:(CNP0462579);PUBCHEM:(137238785 135638422 135742651);DSSTox:(DTXSID10679802) 137441050626 547.281 662 11.033 731131435569650212 731117884180164222 8130 +1 1 0.198 0.198 -276.750 1.000 0.999 100.530 C32H34N2O6 [M + H]+ C32H35N2O6+ IEIIDTPGDULIBF InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2 Chabamide G C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 4.500 102480094;162945749;162945750 COCONUT:(CNP0216231);SUPERNATURAL:(SN0143350);PUBCHEM:(102480094 162945749 162945750);LOTUS:(Q105111785) 271581186 543.250 662 11.034 731131376996194554 731117884217912962 8131 +1 1 0.071 0.117 -363.705 1.000 0.072 58.504 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.261 662 11.037 731131594961591915 731117884406656658 8136 +1 1 0.314 0.314 -74.139 1.000 0.997 94.579 C16H12O3 [M + H]+ C16H13O3+ MJNSCBRFDOIVIE InChI=1S/C16H12O3/c17-8-2-4-12-3-1-5-13(9-12)14-6-7-15-16(10-14)19-11-18-15/h1-10H,11H2 3-[3-(1,3-Benzodioxol-5-yl)phenyl]prop-2-enal C1OC2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C=CC=O 3.546 163192815 SUPERNATURAL:(SN0227391);PUBCHEM:(163192815);LOTUS:(Q105165538) 269484034 253.086 662 11.037 731131341659183000 731117884444405398 8137 +1 1 0.068 0.068 -244.540 1.000 0.991 23.925 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ HXWKOZXSDVTPBD InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36) Benzoic acid, 2,2'-((1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl)diimino)bis-, bis(1,1-dimethylethyl) ester CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C 7.000 3063814 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3063814);DSSTox:(DTXSID70144081) 137506062338 565.232 662 11.037 731131342472878010 731117884482154138 8138 +1 1 0.828 0.930 -44.097 1.000 1.000 161.431 C18H23NO3 [M + H]+ C18H24NO3+ MRUXVACSRPRMSN InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20) 7-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide CC(C)CNC(=O)C=CCCC=CC1=CC2=C(C=C1)OCO2 4.020 15596445;73198836 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0401321);HMDB:(HMDB0032654);CHEBI:(141546);SUPERNATURAL:(SN0233708);FooDB:(FDB010604);PUBCHEM:(15596445 73198836);DSSTox:(DTXSID901318594);LOTUS:(Q76506752);PUBCHEMANNOTATIONDRUG:(null) 138297737258 302.176 662 11.039 731131350899234791 731117884519902878 8139 +1 1 0.103 0.103 -341.573 0.998 0.984 172.722 C20H25NO6 [M + K]+ C20H25KNO6+ XOHRDYUXXXTNQL InChI=1S/C20H25NO6/c1-22-15-7-13(8-16(23-2)19(15)26-5)11-21-12-14-9-17(24-3)20(27-6)18(10-14)25-4/h7-11H,12H2,1-6H3 1-(3,4,5-trimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanimine COC1=CC(=CC(=C1OC)OC)CN=CC2=CC(=C(C(=C2)OC)OC)OC 3.000 58394 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(58394) 67108866 414.132 662 11.040 731131369186400388 731117884566040226 8140 +1 1 0.812 0.812 -51.059 1.000 0.500 142.363 C22H22O8 [M + H]+ C22H23O8+ KDZZYNRHNQOKQW InChI=1S/C22H22O8/c1-23-15-3-11(5-17-21(15)29-9-27-17)19-13-7-26-20(14(13)8-25-19)12-4-16(24-2)22-18(6-12)28-10-30-22/h3-6,13-14,19-20H,7-10H2,1-2H3 (+)-Epiexcelsin COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6 2.600 14707487;16215159;102090432;162997729;489948 COCONUT:(CNP0271243);SUPERNATURAL:(SN0183075);MESH:(489948);PUBCHEM:(14707487 16215159 102090432 162997729 489948);DSSTox:(DTXSID20199021);LOTUS:(Q83071904 Q105139839 Q105139837 Q105139838);PUBMED:(null);KNAPSACK:(KDZZYNRHNQOKQW-UHFFFAOYSA-N) 137710534742 415.139 662 11.040 731131455995910982 731117884607983270 8141 +1 1 0.219 0.219 -278.065 1.000 1.000 125.812 C20H21NO3 [M + H]+ C20H22NO3+ KQYSIFIPXCMPLJ InChI=1S/C20H21NO3/c22-19(21-13-5-2-6-14-21)15-24-18-11-9-17(10-12-18)20(23)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2 Piperidine, 1-((4-benzoylphenoxy)acetyl)- C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3 3.846 3038920 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3038920);DSSTox:(DTXSID10194823) 137506062338 324.160 662 11.041 731131478011812869 731117884654120618 8142 +1 1 0.727 0.727 -127.248 1.000 0.333 166.463 C22H20O7 [M + H]+ C22H21O7+ JAENCNMEYVVXFZ InChI=1S/C22H20O7/c1-21(2)6-5-11-14(29-21)4-3-12-19(11)28-18-9-25-15-8-17-16(26-10-27-17)7-13(15)22(18,24)20(12)23/h3-4,7-8,18,24H,5-6,9-10H2,1-2H3 14-hydroxy-7,7-dimethyl-2,8,18,20,24-pentaoxahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁵,²³.0¹⁷,²¹]pentacosa-3,9,11,15(23),16,21-hexaen-13-one CC1(CCC2=C(O1)C=CC3=C2OC4COC5=CC6=C(C=C5C4(C3=O)O)OCO6)C 2.900 162959861;162959862 COCONUT:(CNP0230930);SUPERNATURAL:(SN0159973);PUBCHEM:(162959861 162959862) 3145730 397.129 662 11.041 731131450530732766 731117884696063662 8143 +1 2 0.055 0.188 -385.274 0.102 0.293 16.364 C20H31N5O [M + K]+ C20H31KN5O+ VKAZICGGDJNPHG InChI=1S/C20H31N5O/c26-19(16-7-13-25(14-8-16)20-21-9-4-10-22-20)23-15-17-5-3-12-24-11-2-1-6-18(17)24/h4,9-10,16-18H,1-3,5-8,11-15H2,(H,23,26) N-[(octahydro-1H-quinolizin-1-yl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxamide C1CCN2CCCC(C2C1)CNC(=O)C3CCN(CC3)C4=NC=CC=N4 2.100 100621289;100905853;100905855;91637252;99989084 COCONUT:(CNP0275609);SUPERNATURAL:(SN0392391);PUBCHEM:(100621289 100905853 100905855 91637252 99989084) 3145730 396.217 662 11.041 731131364295841860 731117884809309882 8146 +1 2 0.146 0.146 -125.903 0.061 0.315 42.310 C19H13NO3 [M + Na]+ C19H13NNaO3+ OUGMLTMILXDYFK InChI=1S/C19H13NO3/c1-2-11-20-14-9-5-3-7-12(14)18-16(19(20)22)17(21)13-8-4-6-10-15(13)23-18/h2-10H,1,11H2 5-Prop-2-enylchromeno[3,2-c]quinoline-6,7-dione C=CCN1C2=CC=CC=C2C3=C(C1=O)C(=O)C4=CC=CC=C4O3 3.100 12511624 PUBCHEM:(12511624) 2 326.079 662 11.041 731131461331065737 731117884738006706 8144 +1 1 0.473 0.573 -118.767 1.000 0.333 107.637 C22H18O6 [M + H]+ C22H19O6+ WITLAWYGGVAFLU InChI=1S/C22H18O6/c1-22(2)7-6-12-16(28-22)5-4-13-20(23)15(10-25-21(12)13)14-8-18-19(27-11-26-18)9-17(14)24-3/h4-10H,11H2,1-3H3 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC5=C(C=C4OC)OCO5)C 3.900 12304682 COCONUT:(CNP0420602);LIPIDMAPS:(LMPK12050075);SUPERNATURAL:(SN0411401);PUBCHEM:(12304682);LOTUS:(Q104395449);GNPS:(CCMSLIB00000846141);PUBMED:(null);KNAPSACK:(WITLAWYGGVAFLU-UHFFFAOYSA-N) 2419069010 379.118 662 11.041 731131467853208467 731117884771561142 8145 +1 1 0.034 0.051 -783.010 1.000 1.000 57.694 C35H42N2O7 [M + H]+ C35H43N2O7+ GRHZLQBPAJAHDM InChI=1S/C35H42N2O7/c1-23-10-9-11-24(2)33(23)42-22-32(39)37-29(19-26-14-7-4-8-15-26)30(38)20-27(18-25-12-5-3-6-13-25)36-35(40)44-31-21-43-34-28(31)16-17-41-34/h3-15,27-31,34,38H,16-22H2,1-2H3,(H,36,40)(H,37,39) 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O 5.600 5742969;44346876 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(5742969);PUBCHEM:(5742969 44346876);PUBMED:(null) 20971586 603.307 663 11.042 731131369983318170 731117884884807358 8147 +1 1 0.235 0.235 -370.835 1.000 0.991 157.861 C24H33NO7 [M + H]+ C24H34NO7+ KOEZVGVALFAIMS InChI=1S/C24H33NO7/c1-16(6-8-20(26)31-14-11-25-9-12-30-13-10-25)5-7-18-22(28-3)17(2)19-15-32-24(27)21(19)23(18)29-4/h5H,6-15H2,1-4H3 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(trideuteriomethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)OC 3.000 29983936;71750449;57369365 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(29983936 71750449 57369365);DSSTox:(DTXSID30157455) 137506062338 448.234 663 11.045 731131395564378456 731117884922556098 8149 +1 1 0.364 0.364 -297.936 1.000 1.000 141.118 C27H29NO6 [M + H]+ C27H30NO6+ HXGPZXBBJLKQOJ InChI=1S/C27H29NO6/c1-27(2)12-11-20-21(34-27)13-22(24-18-5-4-6-19(18)26(30)33-25(20)24)32-15-23(29)28-14-16-7-9-17(31-3)10-8-16/h7-10,13H,4-6,11-12,14-15H2,1-3H3,(H,28,29) 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[(4-methoxyphenyl)methyl]acetamide CC1(CCC2=C3C(=C(C=C2O1)OCC(=O)NCC4=CC=C(C=C4)OC)C5=C(CCC5)C(=O)O3)C 4.100 4869812 COCONUT:(CNP0259953);SUPERNATURAL:(SN0138014);PUBCHEM:(4869812) 3145730 464.207 663 11.046 731131475633642479 731117884960304838 8150 +1 4 0.518 0.518 -301.914 0.027 0.076 10.764 C17H22ClN3O2 [M + H]+ C17H23ClN3O2+ OURCUAXJIUKIOX InChI=1S/C17H22ClN3O2/c1-19-10-17(11-19)12-20(8-15-9-23-7-6-21(15)17)16(22)13-2-4-14(18)5-3-13/h2-5,15H,6-12H2,1H3 8'-(4-chlorobenzoyl)-1-methyl-hexahydro-1'H-spiro[azetidine-3,6'-pyrazino[2,1-c][1,4]oxazine] CN1CC2(C1)CN(CC3N2CCOC3)C(=O)C4=CC=C(C=C4)Cl 1.200 129602340;162790582 COCONUT:(CNP0005849);SUPERNATURAL:(SN0275708);PUBCHEM:(129602340 162790582) 3145730 336.148 663 11.048 731131366585931883 731117884998053578 8151 +1 1 0.083 0.083 -480.434 0.995 0.815 59.169 C30H34N2O5 [M + H]+ C30H35N2O5+ HHXUHEFFENDWNS InChI=1S/C30H34N2O5/c1-3-5-16-31-30(34)36-24-11-8-10-22(19-24)21-32(4-2)17-9-18-35-23-14-15-26-28(20-23)37-27-13-7-6-12-25(27)29(26)33/h6-8,10-15,19-20H,3-5,9,16-18,21H2,1-2H3,(H,31,34) Butylcarbamic acid 3-[ethyl[3-[(9-oxo-9H-xanthene-3-yl)oxy]propyl]aminomethyl]phenyl ester CCCCNC(=O)OC1=CC=CC(=C1)CN(CC)CCCOC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4O3 6.000 10791582 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(10791582);PUBMED:(null) 16777282 503.255 663 11.048 731131479676951579 731117885035802318 8152 +1 1 0.019 0.019 -175.407 1.000 1.000 158.439 C22H26O7 [M + Na]+ C22H26NaO7+ MYBBEYDOCCGANV InChI=1S/C22H26O7/c1-7-10(2)20(25)27-15-9-12(4)16-14(24)8-11(3)17(16)19-18(15)22(6,21(26)28-19)29-13(5)23/h7-8,15,17-19H,9H2,1-6H3 Laferin CC=C(C)C(=O)OC1CC(=C2C(C3C1C(C(=O)O3)(C)OC(=O)C)C(=CC2=O)C)C 2.100 74038561;23263983;162939327;162939328;162939329;146116120 COCONUT:(CNP0209583);TeroMol:(TKC030956);SUPERNATURAL:(SN0238445);PUBCHEM:(74038561 23263983 162939327 162939328 162939329 146116120);LOTUS:(Q105174762);KNAPSACK:(MYBBEYDOCCGANV-UHFFFAOYSA-N) 279969810 425.158 663 11.049 731131507992697973 731117885077745362 8153 +1 1 0.068 0.068 -395.168 1.000 1.000 175.448 C39H42N2O6 [M + H]+ C39H43N2O6+ NSLAJOIQTYQSPK InChI=1S/C39H42N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-17,20-24,32-33H,18-19H2,1-7H3 phaeantharine CN1C=CC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6C=CN5C)OC)OC)OC)OC)OC 7.700 163152109;163152110 COCONUT:(CNP0459071 CNP0461205);PUBCHEM:(163152109 163152110);KNAPSACK:(NSLAJOIQTYQSPK-UHFFFAOYSA-P) 2097170 635.312 663 11.050 731131516276448400 731117885115494102 8154 +1 1 0.237 0.237 -198.578 1.000 1.000 95.970 C25H40O5 [M + H]+ C25H41O5+ COXXOOWTEWCQRW InChI=1S/C25H40O5/c1-15(29-16(2)26)25(28)13-10-22-20-7-6-18-14-19(30-17(3)27)8-11-23(18,4)21(20)9-12-24(22,25)5/h15,18-22,28H,6-14H2,1-5H3 1-[7-(acetyloxy)-1-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethyl acetate CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C)O)OC(=O)C 4.900 124900021;124900023;124900024;69788563;69788565;14483499;14483500;124421309;125033596;125033597;125033598;125033599;125033600;125033601;125033602;125033603;3089060;99568125;99568126;988617;45043898;45043904;45050294;11892942;11892943;11892944;11892945 COCONUT:(CNP0196232);SUPERNATURAL:(SN0051687);PUBCHEM:(124900021 124900023 124900024 69788563 69788565 14483499 14483500 124421309 125033596 125033597 125033598 125033599 125033600 125033601 125033602 125033603 3089060 99568125 99568126 988617 45043898 45043904 45050294 11892942 11892943 11892944 11892945) 3145730 421.296 663 11.051 731131389591689514 731117885153242842 8155 +1 1 0.114 0.157 -293.184 1.000 1.000 17.862 C25H40O5 [M + Na]+ C25H40NaO5+ CIZOGAIBGCZRCL InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-15,17-21,23,27-28H,5-13H2,1-4H3 methyl 4-{4,11-dihydroxy-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoate CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(=O)C4)C)O)O)C 3.500 118733979;157225971;67261161;50935246;21116135;124225094;124225095;124225096;124225097;6428734;45790834;71537216;71750409;68394146;11122654;45039832;139423955;139423956;10949848;85768;133688745;122361597;71101988;71111573;132936560 COCONUT:(CNP0217749);NORMAN:(NS00053105);SUPERNATURAL:(SN0047021);PUBCHEM:(118733979 157225971 67261161 50935246 21116135 124225094 124225095 124225096 124225097 6428734 45790834 71537216 71750409 68394146 11122654 45039832 139423955 139423956 10949848 85768 133688745 122361597 71101988 71111573 132936560);DSSTox:(DTXSID70933199);PUBMED:(null) 137442361410 443.278 663 11.051 731131390967421259 731117885190991582 8156 +1 1 0.055 0.055 -431.911 1.000 0.998 23.312 C39H42N2O6 [M + Na]+ C39H42N2NaO6+ NSLAJOIQTYQSPK InChI=1S/C39H42N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-17,20-24,32-33H,18-19H2,1-7H3 phaeantharine CN1C=CC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6C=CN5C)OC)OC)OC)OC)OC 7.700 163152109;163152110 COCONUT:(CNP0459071 CNP0461205);PUBCHEM:(163152109 163152110);KNAPSACK:(NSLAJOIQTYQSPK-UHFFFAOYSA-P) 2097170 657.294 663 11.051 731131390539602228 731117885228740322 8157 +1 1 0.429 0.526 -76.977 1.000 0.333 98.564 C16H30O [M + H]+ C16H31O+ LXJDKGYSHYYKFJ InChI=1S/C16H30O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h1-15H2 Cyclohexadecanone C1CCCCCCCC(=O)CCCCCCC1 6.400 75695 NORMAN:(NS00019516);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(75695);PUBCHEM:(75695);DSSTox:(DTXSID9062514);PUBMED:(null) 137506324550 239.237 663 11.052 731131366694983797 731117885266489062 8158 +1 1 0.078 0.078 -313.242 1.000 1.000 104.845 C27H47NO5 [M + H]+ C27H48NO5+ WATSSQWXVRXZBJ InChI=1S/C27H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-25(30)27(32)24(20-29)28-26(31)22-33-21-23-17-14-13-15-18-23/h13-15,17-18,24-25,27,29-30,32H,2-12,16,19-22H2,1H3,(H,28,31) 2-phenylmethoxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide CCCCCCCCCCCCCCC(C(C(CO)NC(=O)COCC1=CC=CC=C1)O)O 6.300 25165175;44434264 PUBCHEM:(25165175 44434264);PUBMED 66 466.353 663 11.052 731131369236732046 731117885379735282 8161 +1 1 0.197 0.197 -126.320 1.000 0.500 119.438 C16H32O2 [M + H]+ C16H33O2+ ARKBMHLACAUIQS InChI=1S/C16H32O2/c1-5-7-12-15(6-2)16(17)18-13-10-8-9-11-14(3)4/h14-15H,5-13H2,1-4H3 Isooctyl 2-ethylhexanoate CCCCC(CC)C(=O)OCCCCCC(C)C 6.100 92281550;92281662;121784 NORMAN:(NS00051617);PUBCHEM:(92281550 92281662 121784);DSSTox:(DTXSID30952922) 137439215618 257.248 663 11.052 731131516473580699 731117885304237802 8159 +1 1 0.033 0.033 -312.707 1.000 1.000 49.081 C25H40O5 [M - H2O + H]+ C25H39O4+ YRLGSSSUMSWYFS InChI=1S/C25H40O5/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-25(28)30-18-24(27)17-29-23(6)26/h10,12,14,16,24,27H,7-9,11,13,15,17-18H2,1-6H3 3-(acetyloxy)-2-hydroxypropyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate CC(=CCCC(=CCCC(=CCCC(=CC(=O)OCC(COC(=O)C)O)C)C)C)C 6.400 101025386;21588864;21608272;73800984 COCONUT:(CNP0315591);TeroMol:(TKC192027 TKC013265);SUPERNATURAL:(SN0458321);PUBCHEM:(101025386 21588864 21608272 73800984);LOTUS:(Q105352858) 279969794 403.285 663 11.052 731131516649741470 731117885341986542 8160 +1 1 0.592 0.620 -103.345 0.998 0.995 44.343 C24H30O8 [M + H]+ C24H31O8+ ZJYVHQGPYKVXQL InChI=1S/C24H30O8/c1-13-16(12-32-24(13)25)21(14-8-17(26-2)22(30-6)18(9-14)27-3)15-10-19(28-4)23(31-7)20(11-15)29-5/h8-11,13,16,21H,12H2,1-7H3 Peperomin C CC1C(COC1=O)C(C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC 3.900 14541876;10917283;122205764 COCONUT:(CNP0370954);SUPERNATURAL:(SN0472428);PUBCHEM:(14541876 10917283 122205764);LOTUS:(Q105378285 Q105378283);PUBMED:(null);KNAPSACK:(ZJYVHQGPYKVXQL-UHFFFAOYSA-N) 271581266 447.201 663 11.053 731131372999022800 731117885589450486 8162 +1 1 0.057 0.035 -207.298 0.786 0.787 24.675 C22H26O7 [M + K]+ C22H26KO7+ WFZOUCNSEQSJLO InChI=1S/C22H26O7/c1-24-17-6-5-12(8-18(17)25-2)20-14-10-29-21(15(14)11-28-20)13-7-16(23)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3 5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,3-dimethoxyphenol COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)O)OC 2.600 162901383;162901384 COCONUT:(CNP0169510);SUPERNATURAL:(SN0409277);PUBCHEM:(162901383 162901384);LOTUS:(Q105304266) 271581186 441.132 663 11.054 731131399184062852 731117885627199226 8164 +1 1 0.204 0.204 -118.096 1.000 0.993 53.101 C13H13NO [M + H]+ C13H14NO+ ZXKCNDMXROKKRO InChI=1S/C13H13NO/c1-11(15)13-8-5-9-14(13)10-12-6-3-2-4-7-12/h2-9H,10H2,1H3 Ethanone, 1-[1-(phenylmethyl)-1H-pyrrol-2-yl]- CC(=O)C1=CC=CN1CC2=CC=CC=C2 2.300 10954558 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(10954558);DSSTox:(DTXSID80449635) 137506062338 200.107 663 11.055 731131517044006051 731117885744639750 8167 +1 1 0.017 0.017 -343.819 0.997 0.989 122.032 C36H34N8O7S [M + H]+ C36H35N8O7S+ OKOCUMRZVFBDEG InChI=1S/C36H34N8O7S/c1-49-28-13-7-24(8-14-28)21-42(22-25-9-15-29(50-2)16-10-25)52(47,48)33-6-4-5-31(27-19-32(44(45)46)35(37)38-20-27)34(33)36-39-41-43(40-36)23-26-11-17-30(51-3)18-12-26/h4-20H,21-23H2,1-3H3,(H2,37,38) 3-(6-amino-5-nitropyridin-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide COC1=CC=C(C=C1)CN2N=C(N=N2)C3=C(C=CC=C3S(=O)(=O)N(CC4=CC=C(C=C4)OC)CC5=CC=C(C=C5)OC)C6=CC(=C(N=C6)N)[N+](=O)[O-] 6.000 118256749 PUBCHEM:(118256749) 2 723.237 663 11.055 731132426444616701 731117885702696706 8166 +1 2 0.026 0.026 -536.404 0.028 0.028 75.780 C18H18FN3O5 [M + K]+ C18H18FKN3O5+ YBGFMBXWEDJTPR InChI=1S/C18H18FN3O5/c1-24-14-8-11(9-15(25-2)16(14)26-3)17-21-22(18(23)27-17)10-20-13-6-4-12(19)5-7-13/h4-9,20H,10H2,1-3H3 1,3,5-Oxadiazol-2(3H)-one, 3-(((4-fluorophenyl)amino)methyl)-5-(3,4,5-trimethoxyphenyl)- COC1=CC(=CC(=C1OC)OC)C2=NN(C(=O)O2)CNC3=CC=C(C=C3)F 3.400 3056160 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3056160);DSSTox:(DTXSID90223685) 137506062338 414.085 663 11.057 731131431824136698 731117885786582794 8168 +1 1 0.652 0.652 -134.377 1.000 0.998 62.399 C14H13NO2 [M + H]+ C14H14NO2+ QQFBQCQQOHSTKU InChI=1S/C14H13NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h2-11H,1H3 1-(4-Methoxycinnamoyl)pyrrole COC1=CC=C(C=C1)C=CC(=O)N2C=CC=C2 2.600 11424687;72956539 SUPERNATURAL:(SN0312249);PUBCHEM:(11424687 72956539) 1048578 228.102 663 11.058 731131438430165616 731117885866274578 8170 +1 1 0.028 0.028 -339.241 1.000 0.000 74.681 C16H24N2O3 [M + Na]+ C16H24N2NaO3+ WEIBGUDKHYWNMW InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-8-14(9-11-18)20-13-6-4-12(17)5-7-13/h4-7,14H,8-11,17H2,1-3H3 Tert-butyl 4-(4-aminophenoxy)piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(CC1)OC2=CC=C(C=C2)N 2.700 22181157;165111874 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(22181157 165111874);DSSTox:(DTXSID60930031) 137506062338 315.169 663 11.058 731131440166607499 731117885824331534 8169 +1 1 0.035 0.035 -623.854 1.000 1.000 63.115 C33H38N4O7 [M + H]+ C33H39N4O7+ FURZNSUWQRNYOG InChI=1S/C33H38N4O7/c1-6-20-16(2)26(36-33(20)44)13-24-17(3)21(7-9-30(39)40)27(34-24)15-28-22(8-10-31(41)42)18(4)25(35-28)14-29-23(11-12-38)19(5)32(43)37-29/h13-15,34-35,38H,6-12H2,1-5H3,(H,37,43)(H,39,40)(H,41,42) 3-[2-[[3-(2-carboxyethyl)-5-[[3-(2-hydroxyethyl)-4-methyl-5-oxopyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid CCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C)CCO)C)CCC(=O)O)N2)CCC(=O)O)C)C 1.300 21775124;73836627 COCONUT:(CNP0325137 CNP0082979);SUPERNATURAL:(SN0393208 SN0250748);PUBCHEM:(21775124 73836627) 3145730 603.282 664 11.059 731131433074039310 731117885904023318 8171 +1 1 -Infinity -Infinity -166.119 1.000 0.982 75.988 C24H38N12O12 [M + K]+ C24H38KN12O12+ FNXWJUDNNRSVOX InChI=1S/C24H38N12O12/c25-3-14(38)27-5-16(40)29-7-18(42)31-9-20(44)33-11-22(46)35-13-24(48)36-12-23(47)34-10-21(45)32-8-19(43)30-6-17(41)28-4-15(39)26-1-2-37/h2H,1,3-13,25H2,(H,26,39)(H,27,38)(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)(H,34,47)(H,35,46)(H,36,48) 2-amino-N-{[({[({[({[({[({[({[(2-oxoethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}ethanimidic acid C(C=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN -8.400 163051010 COCONUT:(CNP0334608);SUPERNATURAL:(SN0090814);PUBCHEM:(163051010) 3145730 725.238 664 11.059 731131660673753046 731117885945966362 8172 +1 1 0.117 0.117 -231.526 1.000 1.000 238.314 C27H24O6 [M + H]+ C27H25O6+ PBXOTQWYLMQFLF InChI=1S/C27H24O6/c1-16(2)18-10-8-17(9-11-18)14-24-26(28)20-13-12-19(15-23(20)33-24)32-27(29)25-21(30-3)6-5-7-22(25)31-4/h5-16H,1-4H3 3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate CC(C)C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OC(=O)C4=C(C=CC=C4OC)OC 6.100 4366510;1754488 COCONUT:(CNP0377748);SUPERNATURAL:(SN0281228);PUBCHEM:(4366510 1754488) 3145730 445.165 664 11.059 731131431870274049 731117885983715102 8173 +1 1 0.705 0.848 -36.818 1.000 1.000 211.219 C22H26O7 [M + H]+ C22H27O7+ JRKSCKPVDJGMNY InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3 Rel-(7R8S7'S8'S)-4-Hydroxy-4'5'-Methylenedioxy-353'-Trimethoxy-77'-Epoxylignan CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C 3.900 74317697;134950805;162911923;162911924;24796591 COCONUT:(CNP0180831);SUPERNATURAL:(SN0173213);PUBCHEM:(74317697 134950805 162911923 162911924 24796591);LOTUS:(Q105133962 Q105133963) 271581186 403.176 664 11.059 731131452300729092 731117886025658146 8174 +1 2 0.021 0.021 -152.303 0.127 0.002 61.194 C12H29N3O2Si [M + K]+ C12H29KN3O2Si+ JVEICLGLQSIJKR InChI=1S/C12H29N3O2Si/c1-16-18(3,17-2)11-5-4-6-12(13)15-9-7-14-8-10-15/h12,14H,4-11,13H2,1-3H3 5-[Dimethoxy(methyl)silyl]-1-piperazin-1-ylpentan-1-amine CO[Si](C)(CCCCC(N)N1CCNCC1)OC 1.084 67848468 PUBCHEM:(67848468) 2 314.166 664 11.060 731131437977180762 731117886101155626 8176 +1 1 0.075 0.075 -378.620 1.000 1.000 169.270 C20H27NO4 [M + H]+ C20H28NO4+ LFYOCZKXTODFDI InChI=1S/C20H27NO4/c1-24-17-8-6-15(13-18(17)25-2)7-9-19(22)21-12-11-20(23)10-4-3-5-16(20)14-21/h6-9,13,16,23H,3-5,10-12,14H2,1-2H3 1-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one COC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC 2.700 4366562;6570823;7001833;7965991;162937941;6081403;71964070;1764961 COCONUT:(CNP0208162);SUPERNATURAL:(SN0204420);PUBCHEM:(4366562 6570823 7001833 7965991 162937941 6081403 71964070 1764961) 3145730 346.202 664 11.060 731131504570145887 731117886063406886 8175 +1 1 0.076 0.076 -228.899 0.954 0.961 76.875 C13H22N2O8 [M + H]+ C13H23N2O8+ DCRWYNSADVEDLG InChI=1S/C13H22N2O8/c1-6-10(15-5-17)12(11(19)13(20)22-6)23-9-2-8(18)7(3-21-9)14-4-16/h4-13,18-20H,2-3H2,1H3,(H,14,16)(H,15,17) 4-formamido-alpha-D-threo-pentopyranosyl-(1->3)-4-formamido-alpha-D-rhamnopyranose CC1C(C(C(C(O1)O)O)OC2CC(C(CO2)NC=O)O)NC=O -2.600 129626692 CHEBI:(137645);PUBCHEM:(129626692) 34 335.145 664 11.060 731131521473191096 731117886180847410 8178 +1 3 0.031 0.031 -199.996 0.012 0.854 43.441 C13H14I3NO3 [M + K]+ C13H14I3KNO3+ VIWQRTRTPHAESA InChI=1S/C13H14I3NO3/c1-3-7(13(19)20)4-8-9(14)5-10(15)12(11(8)16)17-6(2)18/h5,7H,3-4H2,1-2H3,(H,17,18)(H,19,20) 3-Acetamido-alpha-ethyl-2,4,6-triiodohydrocinnamic acid CCC(CC1=C(C(=C(C=C1I)I)NC(=O)C)I)C(=O)O 3.700 40001 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(40001);DSSTox:(DTXSID90965674) 137506062338 651.774 664 11.061 731131402703083929 731117886260539190 8179 +1 1 0.069 0.069 -567.616 1.000 0.999 57.551 C38H38N2O8 [M + H]+ C38H39N2O8+ WLLSRRNKLLNDHQ InChI=1S/C38H38N2O8/c1-45-27-18-16-26(17-19-27)37-31(24-12-6-4-7-13-24)33-35(42)40(21-11-10-20-39-34(41)25-14-8-5-9-15-25)38(37,44)36(33,43)32-29(47-3)22-28(46-2)23-30(32)48-37/h4-9,12-19,22-23,31,33,43-44H,10-11,20-21H2,1-3H3,(H,39,41) Cyclofoveoglin COC1=CC=C(C=C1)C23C(C4C(=O)N(C2(C4(C5=C(O3)C=C(C=C5OC)OC)O)O)CCCCNC(=O)C6=CC=CC=C6)C7=CC=CC=C7 3.600 102319891;162945046;162945047;162945048;162945049;24764313 COCONUT:(CNP0215479);SUPERNATURAL:(SN0413475);PUBCHEM:(102319891 162945046 162945047 162945048 162945049 24764313);LOTUS:(Q105308052) 271581186 651.272 664 11.062 731131811924550562 731117886302482234 8181 +1 1 0.624 0.849 -49.697 1.000 1.000 179.728 C15H16O2 [M + H]+ C15H17O2+ WDYVHMKJEFMFGL InChI=1S/C15H16O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,12-14H,2-4,7H2,1H3 6-methyl-3,9-dimethylidene-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-2-one CC1=C2C=CC(=C)C2C3C(CC1)C(=C)C(=O)O3 2.300 163078363;101625602 COCONUT:(CNP0381784);TeroMol:(TKC035424);SUPERNATURAL:(SN0407731);PUBCHEM:(163078363 101625602);LOTUS:(Q105302765) 279969794 229.123 664 11.063 731131408331839919 731117886474448714 8185 +1 1 0.998 0.998 -22.838 1.000 1.000 100.363 C19H21NO3 [M + H]+ C19H22NO3+ DLKOUKNODPCIHZ InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.829 101878852;10244953;91274708 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0136210);HMDB:(HMDB0034371);CHEBI:(193552);SUPERNATURAL:(SN0068898);FooDB:(FDB012745);PUBCHEM:(101878852 10244953 91274708);DSSTox:(DTXSID801318315);LOTUS:(Q104984412 Q76415328 Q114780500);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 312.160 664 11.063 731131439558433404 731117886524780366 8186 +1 1 0.109 0.109 -100.517 1.000 0.996 81.290 C14H10O3 [M + H]+ C14H11O3+ IUUKYTCQAFDOQB InChI=1S/C14H10O3/c15-8-11-3-1-2-4-12(11)10-5-6-13-14(7-10)17-9-16-13/h1-8H,9H2 2-(1,3-Benzodioxole-5-yl)benzaldehyde C1OC2=C(O1)C=C(C=C2)C3=CC=CC=C3C=O 2.800 101571010 PUBCHEM:(101571010) 2 227.071 664 11.063 731131442049850002 731117886608666454 8188 +1 1 0.442 0.442 -103.678 1.000 0.493 145.512 C22H26O7 [M + H3N + H]+ C22H30NO7+ MEIWPHMJWJAVIY InChI=1S/C22H26O7/c1-24-16-7-5-13(9-18(16)26-3)20-15-11-28-21(22(15,23)12-29-20)14-6-8-17(25-2)19(10-14)27-4/h5-10,15,20-21,23H,11-12H2,1-4H3 1,4-bis(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-ol COC1=C(C=C(C=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)OC)OC)OC 1.900 21722938;101390644;124870529;124870526;6566075;6993843;163101850;51406938;51406939;101728916;45036073;235321;12174920;12305692;12305693;133550438 COCONUT:(CNP0422369);CHEBI:(193020);SUPERNATURAL:(SN0223309);MESH:(235321);PUBCHEM:(21722938 101390644 124870529 124870526 6566075 6993843 163101850 51406938 51406939 101728916 45036073 235321 12174920 12305692 12305693 133550438);DSSTox:(DTXSID20284289);LOTUS:(Q15720549);GNPS:(CCMSLIB00000847080);PUBMED:(null) 137710538854 420.202 664 11.063 731131447187872450 731117886692552542 8190 +1 1 0.326 0.326 -127.253 1.000 0.500 175.777 C21H22O4 [M + H]+ C21H23O4+ AXECTJWCJSQYPZ InChI=1S/C21H22O4/c1-12-7-15-9-18(22-3)19(23-4)10-16(15)21(13(12)2)14-5-6-17-20(8-14)25-11-24-17/h5-10,13,21H,11H2,1-4H3 Pycnanthulignene B CC1C(C2=CC(=C(C=C2C=C1C)OC)OC)C3=CC4=C(C=C3)OCO4 4.500 75166459;101951885;46186376 COCONUT:(CNP0232822);SUPERNATURAL:(SN0017759);PUBCHEM:(75166459 101951885 46186376);LOTUS:(Q104920484) 271581186 339.159 664 11.063 731131460047608688 731117886650609498 8189 +1 1 0.004 0.013 -419.386 1.000 1.000 77.974 C26H37NO8 [M + H]+ C26H38NO8+ NGUVUOSKVYKWFD InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(32-5)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(31-4)14-9-23(25,30)18(24)17(14)29/h7-8,14-21,29-30H,6,9-12H2,1-5H3 Siwanine F CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC(=O)C)OC)C -0.100 101713178 SUPERNATURAL:(SN0245153);PUBCHEM:(101713178);LOTUS:(Q105179207) 269484034 492.260 664 11.069 731131543673642321 731117886734495586 8191 +1 1 0.343 0.635 -70.432 1.000 1.000 243.072 C19H18O4 [M + H]+ C19H19O4+ WHBPEVFQOZDIGE InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3 7-ethoxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-one CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C 3.800 688951 COCONUT:(CNP0050219);PUBCHEM:(688951) 2097154 311.128 664 11.070 731131416904997306 731117886772244326 8192 +1 1 0.193 0.420 -57.818 1.000 1.000 260.240 C12H14O4 [M + H]+ C12H15O4+ XKCIPTFOQRVXGG InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4-6H,7H2,1-3H3 4,7-dimethoxy-5-(prop-1-en-1-yl)-2H-1,3-benzodioxole CC=CC1=CC(=C2C(=C1OC)OCO2)OC 2.700 53397165;15559838;97106831 COCONUT:(CNP0269607);SUPERNATURAL:(SN0432373);MESH:(15559838);PUBCHEM:(53397165 15559838 97106831);DSSTox:(DTXSID401318670 DTXSID40694346);LOTUS:(Q82623424 Q105329407);PUBMED:(null) 137710534726 223.097 664 11.070 731131447749909203 731117886809993066 8193 +1 1 0.080 0.080 -338.475 1.000 1.000 67.195 C27H37NO6 [M + H]+ C27H38NO6+ XSOJXKHBTWDDCD InChI=1S/C27H37NO6/c1-3-7-26-24(5-1)31-16-10-23-9-15-29-21-22-30-18-12-28(13-19-33-26)14-20-34-27-8-4-2-6-25(27)32-17-11-23/h1-8,23H,9-22H2 C1COCCOCCN2CCOC3=CC=CC=C3OCCC1CCOC4=CC=CC=C4OCC2 4.100 149278922 PUBCHEM:(149278922) 2 472.270 664 11.072 731131423385197008 731117886885490542 8194 +1 1 0.089 0.101 -554.581 1.000 1.000 55.756 C36H37N3O6 [M + H]+ C36H38N3O6+ NTMAGNFOZUTTBY InChI=1S/C36H37N3O6/c1-43-26-16-12-23(13-17-26)22-39-32(34(41)38-24-8-4-2-5-9-24)36-21-20-29(45-36)30(31(36)35(39)42)33(40)37-25-14-18-28(19-15-25)44-27-10-6-3-7-11-27/h3,6-7,10-21,24,29-32H,2,4-5,8-9,22H2,1H3,(H,37,40)(H,38,41) (1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide COC1=CC=C(C=C1)CN2C(C34C=CC(O3)C(C4C2=O)C(=O)NC5=CC=C(C=C5)OC6=CC=CC=C6)C(=O)NC7CCCCC7 4.200 87049383;100616504;100616521;98180727;98180728;46503989 SUPERNATURAL:(SN0254849);PUBCHEM:(87049383 100616504 100616521 98180727 98180728 46503989) 1048578 608.277 664 11.074 731131428795849196 731117886923239282 8196 +1 1 0.018 0.018 -479.299 1.000 1.000 50.522 C27H41NO8 [M + H]+ C27H42NO8+ PJKVJJDQXZARCA InChI=1S/C27H41NO8/c1-16(8-11-23-25(31)27(15-33-27)14-26(6,32)36-23)7-10-22-17(2)13-21(19(4)35-22)28-24(30)12-9-18(3)34-20(5)29/h7-9,11-12,17-19,21-23,25,31-32H,10,13-15H2,1-6H3,(H,28,30) Fr901464 CC1CC(C(OC1CC=C(C)C=CC2C(C3(CC(O2)(C)O)CO3)O)C)NC(=O)C=CC(C)OC(=O)C 2.000 102506433;162422455;9957888;163296936;135024500;118101148;118101154;118101156;102440785;144849137;144849139;162927980;162927981;162927982;59089634;6448738;89992197;159326580;73046410;123507487;11081730;10553647;59552194;10874852;91014257;91252995;11663448;138107119;143773348 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197810);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(65915);LIPIDMAPS:(LMFA08020177);SUPERNATURAL:(SN0287051);MESH:(6448738 9957888 10553647 73046410 162422455 163296936);PUBCHEM:(102506433 162422455 9957888 163296936 135024500 118101148 118101154 118101156 102440785 144849137 144849139 162927980 162927981 162927982 59089634 6448738 89992197 159326580 73046410 123507487 11081730 10553647 59552194 10874852 91014257 91252995 11663448 138107119 143773348);DSSTox:(DTXSID801098397);LOTUS:(Q27134411 Q105210025);PUBMED:(null) 139941904486 508.291 664 11.074 731131436534340154 731117886960988022 8197 +1 1 0.039 0.039 -223.590 1.000 1.000 103.321 C25H38O6 [M + H]+ C25H39O6+ MEFQJWYDLPRUKH InChI=1S/C25H38O6/c1-14(26)29-17-8-10-24(4)20-9-11-25(5)19(6-7-23(25)31-16(3)28)18(20)13-22(21(24)12-17)30-15(2)27/h17-23H,6-13H2,1-5H3 5,7-bis(acetyloxy)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl acetate CC(=O)OC1CCC2(C3CCC4(C(C3CC(C2C1)OC(=O)C)CCC4OC(=O)C)C)C 4.600 162924432;162924433 COCONUT:(CNP0194083);SUPERNATURAL:(SN0223221);PUBCHEM:(162924432 162924433) 3145730 435.275 665 11.076 731131438103009893 731117886998736762 8198 +1 1 0.148 0.148 -323.772 1.000 1.000 169.633 C25H35NO8 [M + H]+ C25H36NO8+ HIRXKHIOKGQMGG InChI=1S/C25H35NO8/c1-27-20-7-16(8-21(28-2)24(20)31-5)14-33-18-11-19(13-26-12-18)34-15-17-9-22(29-3)25(32-6)23(10-17)30-4/h7-10,18-19,26H,11-15H2,1-6H3 3,5-Bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine COC1=CC(=CC(=C1OC)OC)COC2CC(CNC2)OCC3=CC(=C(C(=C3)OC)OC)OC 2.600 53879379 PUBCHEM:(53879379) 2 478.244 665 11.076 731131592918965831 731117887040679806 8199 +1 1 0.042 0.042 -171.734 0.987 0.719 31.373 C24H30O8 [M + K]+ C24H30KO8+ BGDJZRKXGKLYPL InChI=1S/C24H30O8/c1-13-7-8-19(30-18(6)26)15(3)12-21-22(16(4)24(28)32-21)20(11-13)31-23(27)14(2)9-10-29-17(5)25/h7,9,12,19-22H,4,8,10-11H2,1-3,5-6H3 9-(acetyloxy)-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 4-(acetyloxy)-2-methylbut-2-enoate CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCOC(=O)C)C)C(=C)C(=O)O2)C)OC(=O)C 2.400 163042354;163042355 COCONUT:(CNP0323632);TeroMol:(TKC193031);SUPERNATURAL:(SN0024594);PUBCHEM:(163042354 163042355);LOTUS:(Q104935408) 279969794 485.158 665 11.077 731131442095987356 731117887078428546 8200 +1 1 0.233 0.233 -109.422 1.000 0.500 240.814 C23H30O6 [M + H]+ C23H31O6+ ZOPUPXKPXCSWAE InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3 (S)-Virolongin B CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC 5.200 14352168;91734155;153910 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0206777);HMDB:(HMDB0036462);CHEBI:(175219);SUPERNATURAL:(SN0476095);FooDB:(FDB015355);PUBCHEM:(14352168 91734155 153910);DSSTox:(DTXSID50925557 DTXSID801318008);LOTUS:(Q82899909 Q103786460);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 403.212 665 11.079 731131513357212800 731117887128760198 8201 +1 1 0.061 0.061 -166.789 0.992 0.896 34.223 C16H39NO3Si2 [M + H]+ C16H40NO3Si2+ VFBQFOZYILIVEX InChI=1S/C16H39NO3Si2/c1-7-18-22(19-8-2,20-9-3)16-14-13-15-17-21(10-4,11-5)12-6/h17H,7-16H2,1-6H3 4-triethoxysilyl-N-triethylsilylbutan-1-amine CCO[Si](CCCCN[Si](CC)(CC)CC)(OCC)OCC 5.723 153999831 PUBCHEM:(153999831) 2 350.255 665 11.079 731131445128469173 731117887221034894 8203 +1 1 0.462 0.462 -119.419 1.000 1.000 146.332 C24H30O8 [M + Na]+ C24H30NaO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 469.184 665 11.079 731131622300065579 731117887170703242 8202 +1 1 0.008 0.028 -492.300 0.992 0.500 184.515 C25H37NO8 [M + H]+ C25H38NO8+ MXTRNUZJGMQISX InChI=1S/C25H37NO8/c1-5-26-10-13-6-7-16(30-3)24-17(13)20(34-12(2)27)25(21(24)26)23(32-11-33-25)9-15(28)14-8-22(24,29)19(23)18(14)31-4/h13-21,28-29H,5-11H2,1-4H3 14-ethyl-2,6-dihydroxy-4,19-dimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-21-yl acetate CCN1CC2CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)O)OCO5)OC(=O)C)OC -0.400 74429962;102032667;25209783 COCONUT:(CNP0203257);TeroMol:(TKC175469);SUPERNATURAL:(SN0238240);PUBCHEM:(74429962 102032667 25209783);LOTUS:(Q105174613) 279969794 480.260 665 11.079 731131520433003688 731117887267172242 8204 +1 1 0.063 0.063 -815.510 0.996 0.996 205.417 C43H54N2O6 [M + H]+ C43H55N2O6+ WIPLSVDGSQXXJV InChI=1S/C43H54N2O6/c1-3-9-30(26-46)31-21-33(43(17-7-8-18-43)32-16-19-45-40(44)24-32)20-28-12-14-34(27-10-5-4-6-11-27)35-25-38(48)39(51-2)23-29(35)13-15-37(47)42(50)41(49)36(28)22-31/h4-6,10-11,16,23-25,28,30-31,33-34,36,42,45-46,48,50H,3,7-9,13,15,17-22,26,44H2,1-2H3 CCCC(CO)C1CC(CC2C#CC(C3=CC(=C(C=C3CCC(=O)C(C(=O)C2C1)O)OC)O)C4=CC=CC=C4)C5(CCCC5)C6=CCNC(=C6)N 7.600 163173537;163173538 COCONUT:(CNP0472555);SUPERNATURAL:(SN0411273);PUBCHEM:(163173537 163173538) 3145730 695.405 665 11.081 731131453701626650 731117887304920982 8205 +1 1 0.092 0.094 -280.789 1.000 0.863 14.250 C25H38O6 [M + Na]+ C25H38NaO6+ MEFQJWYDLPRUKH InChI=1S/C25H38O6/c1-14(26)29-17-8-10-24(4)20-9-11-25(5)19(6-7-23(25)31-16(3)28)18(20)13-22(21(24)12-17)30-15(2)27/h17-23H,6-13H2,1-5H3 5,7-bis(acetyloxy)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl acetate CC(=O)OC1CCC2(C3CCC4(C(C3CC(C2C1)OC(=O)C)CCC4OC(=O)C)C)C 4.600 162924432;162924433 COCONUT:(CNP0194083);SUPERNATURAL:(SN0223221);PUBCHEM:(162924432 162924433) 3145730 457.257 665 11.082 731131455958162235 731117887380418458 8206 +1 1 0.427 0.487 -26.222 1.000 0.993 24.602 C33H56O14 [M + Na]+ C33H56NaO14+ MPSGDHOYFIUPSO InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3 Gingerglycolipid A CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O 1.200 163008668;101518158;162639165;100981376;10349562;45782905;73034882;131753022;139291966;11628947;90470093 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0283494);HMDB:(HMDB0041093);CHEBI:(168185 139423);LIPIDMAPS:(LMGL04010019);SUPERNATURAL:(SN0232040);MESH:(10349562 90470093 162639165);FooDB:(FDB020975);PUBCHEM:(163008668 101518158 162639165 100981376 10349562 45782905 73034882 131753022 139291966 11628947 90470093);DSSTox:(DTXSID901316174);LOTUS:(Q105169706);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140445220974 699.357 665 11.083 731131454330772272 731117887422361502 8208 +1 1 0.322 0.322 -216.043 1.000 0.993 147.240 C33H36N2O6 [M + H]+ C33H37N2O6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 557.266 665 11.083 731131767754334746 731117888454160290 8209 +1 1 0.730 0.730 -154.981 1.000 1.000 228.928 C21H36O4 [M + H]+ C21H37O4+ GGJRAQULURVTAJ InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3 2,3-dihydroxypropyl octadeca-9,12,15-trienoate CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O 5.274 124511007;9884879;53480979;5317746;5367328;124305059;124306178;162858161;5872092;92477703;92477704;71728430;86742 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0011570 HMDB0252853);MiMeDB:(MMDBc0000794);BloodExposome:(86742 5367328);SUPERNATURAL:(SN0105025);FooDB:(FDB028283);PUBCHEM:(124511007 9884879 53480979 5317746 5367328 124305059 124306178 162858161 5872092 92477703 92477704 71728430 86742);COCONUT:(CNP0121104);NORMAN:(NS00013704);CHEBI:(75576 75577 75575 75610);DSSTox:(DTXSID001018171 DTXSID701173796 DTXSID70864838);LOTUS:(Q27145404);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139375935594 353.269 665 11.083 731131478271859728 731117888496103334 8210 +1 1 0.310 0.310 -110.102 1.000 0.247 140.498 C22H26O6 [M + H]+ C22H27O6+ KMIKEENHZISTPD InChI=1S/C22H26O6/c1-6-7-15-9-18(24-4)22(19(10-15)25-5)28-14(2)8-16-11-17(23-3)21-20(12-16)26-13-27-21/h6,9-12,14H,1,7-8,13H2,2-5H3 6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2H-1,3-benzodioxole CC(CC1=CC2=C(C(=C1)OC)OCO2)OC3=C(C=C(C=C3OC)CC=C)OC 5.100 163097980;14464323;164612670 COCONUT:(CNP0419087);SUPERNATURAL:(SN0189477);PUBCHEM:(163097980 14464323 164612670);LOTUS:(Q105142977);PUBMED:(null) 271581250 387.181 665 11.084 731131485351844902 731117888538046378 8211 +1 1 0.148 0.148 -275.052 1.000 0.993 165.664 C27H44O8 [M + H]+ C27H45O8+ IGPPBAACTHNVLH InChI=1S/C27H44O8/c1-2-3-4-5-6-7-8-9-10-11-12-17-23(29)33-19-20-15-13-14-16-21(20)34-27-26(32)25(31)24(30)22(18-28)35-27/h13-16,22,24-28,30-32H,2-12,17-19H2,1H3 [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl tetradecanoate CCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1OC2C(C(C(C(O2)CO)O)O)O 5.058 9827165 PUBCHEM:(9827165) 2 497.312 665 11.084 731131534894963971 731117888579989422 8212 +1 2 0.042 0.042 -386.931 0.184 0.190 173.375 C25H25N5O5S [M + K]+ C25H25KN5O5S+ REEANFGHAAWSIZ InChI=1S/C25H25N5O5S/c1-25(2,3)16-10-12-17(13-11-16)36(32,33)30-21-20(35-19-9-6-5-8-18(19)34-4)24(31)29-23(28-21)22-26-14-7-15-27-22/h5-15H,1-4H3,(H2,28,29,30,31) 4-(Tert-butyl)-N-(6-hydroxy-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=O)NC(=N2)C3=NC=CC=N3)OC4=CC=CC=C4OC 3.700 135870740 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(135870740);PUBMED 67108930 546.119 665 11.084 731131797533893422 731117888621932466 8213 +1 1 0.672 0.672 -94.687 0.999 0.000 94.348 C24H30O8 [M + H3N + H]+ C24H34NO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 464.228 665 11.084 731131472706018238 731117888710012854 8214 +1 2 0.730 0.730 -71.390 0.347 0.500 223.769 C33H56O14 [M + H3N + H]+ C33H60NO14+ MPSGDHOYFIUPSO InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3 Gingerglycolipid A CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O 1.200 163008668;101518158;162639165;100981376;10349562;45782905;73034882;131753022;139291966;11628947;90470093 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0283494);HMDB:(HMDB0041093);CHEBI:(168185 139423);LIPIDMAPS:(LMGL04010019);SUPERNATURAL:(SN0232040);MESH:(10349562 90470093 162639165);FooDB:(FDB020975);PUBCHEM:(163008668 101518158 162639165 100981376 10349562 45782905 73034882 131753022 139291966 11628947 90470093);DSSTox:(DTXSID901316174);LOTUS:(Q105169706);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140445220974 694.402 665 11.085 731131809315693426 731117888772927418 8216 +1 1 0.069 0.069 -116.229 1.000 1.000 151.007 C18H16O5 [M + H]+ C18H17O5+ QYDMYMLHNGOWLE InChI=1S/C18H16O5/c1-20-12-5-7-15-13(9-12)14(19)10-17(23-15)11-4-6-16(21-2)18(8-11)22-3/h4-10H,1-3H3 2-(3,4-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC(=C(C=C3)OC)OC 3.464 803908 COCONUT:(CNP0369436);SUPERNATURAL:(SN0318317);PUBCHEM:(803908);PUBMED:(null) 3145794 313.107 665 11.085 731131459938556773 731117888814870462 8217 +1 1 0.106 0.106 -182.583 1.000 0.333 222.586 C22H24O5 [M + H]+ C22H25O5+ DKYFESWWIPJYTA InChI=1S/C22H24O5/c1-22(2,24)11-10-15-18(25-3)13-19(26-4)20-16(23)12-17(27-21(15)20)14-8-6-5-7-9-14/h5-11,13,17,24H,12H2,1-4H3 Quercetol C CC(C)(C=CC1=C2C(=C(C=C1OC)OC)C(=O)CC(O2)C3=CC=CC=C3)O 3.200 42607876;15714488;101584236;74819358;123262140;133556553 COCONUT:(CNP0250389);LIPIDMAPS:(LMPK12140180);SUPERNATURAL:(SN0068536);PUBCHEM:(42607876 15714488 101584236 74819358 123262140 133556553);LOTUS:(Q104983918 Q104983922);GNPS:(CCMSLIB00000848308);PUBMED:(null);KNAPSACK:(DKYFESWWIPJYTA-UHFFFAOYSA-N) 2419069010 369.170 665 11.085 731131541949783354 731117888856813506 8218 +1 1 0.036 0.036 -349.482 0.813 0.842 39.244 C31H43N7O7 [M + Na]+ C31H43N7NaO7+ ALFHONPOIOCTBA InChI=1S/C31H43N7O7/c1-19(2)17-24(27(40)36-23(29(42)43)15-10-16-34-30(32)33)38-28(41)25(18-21-11-6-4-7-12-21)37-26(39)20(3)35-31(44)45-22-13-8-5-9-14-22/h4-9,11-14,19-20,23-25H,10,15-18H2,1-3H3,(H,35,44)(H,36,40)(H,37,39)(H,38,41)(H,42,43)(H4,32,33,34) 5-carbamimidamido-2-[4-methyl-2-(2-{2-[(phenoxycarbonyl)amino]propanamido}-3-phenylpropanamido)pentanamido]pentanoic acid CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)OC2=CC=CC=C2 2.500 95369599;95369600;16395691;3814682 COCONUT:(CNP0241035);SUPERNATURAL:(SN0008583);PUBCHEM:(95369599 95369600 16395691 3814682) 3145730 648.313 665 11.085 731131557649063318 731117888932310982 8219 +1 1 0.036 0.036 -492.041 1.000 0.997 85.457 C35H43N3O6 [M + H]+ C35H44N3O6+ CCYKTEMVMBOJBS InChI=1S/C35H43N3O6/c1-24-20-38(25(2)23-39)35(41)30-10-7-11-31(36-34(40)27-16-18-42-19-17-27)33(30)44-32(24)22-37(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-15,24-25,27,32,39H,16-23H2,1-3H3,(H,36,40) N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)OC1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(C)CO 4.300 44492441;44492917;44492941;44493935;44494341;44495376;44495833;44496742 CHEBI:(108659 113784 111600);PUBCHEM:(44492441 44492917 44492941 44493935 44494341 44495376 44495833 44496742) 34 602.323 665 11.086 731131505547418730 731117888970059722 8221 +1 1 0.147 0.147 -188.052 1.000 0.333 145.166 C21H20O4 [M + H]+ C21H21O4+ SQHGDMJYNROBOW InChI=1S/C21H20O4/c1-5-6-15-7-9-18-17(11-15)13(2)21(25-18)16-8-10-19(24-14(3)22)20(12-16)23-4/h5-12H,1-4H3 2-methoxy-4-[3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]phenyl acetate CC=CC1=CC2=C(C=C1)OC(=C2C)C3=CC(=C(C=C3)OC(=O)C)OC 5.100 162882812 COCONUT:(CNP0148797);SUPERNATURAL:(SN0352491);PUBCHEM:(162882812) 3145730 337.144 665 11.086 731131467962260390 731117889020391374 8222 +1 1 0.072 0.072 -373.765 1.000 1.000 81.684 C31H43N7O7 [M + H]+ C31H44N7O7+ ATDPOALIULDUOJ InChI=1S/C31H43N7O7/c1-18(2)15-22(26(39)35-23(28(41)42)16-19-9-5-3-6-10-19)34-27(40)25(21-13-14-33-30(32)36-21)38-31(45)37-24(29(43)44)17-20-11-7-4-8-12-20/h3,5-7,9-12,18,21-25H,4,8,13-17H2,1-2H3,(H,34,40)(H,35,39)(H,41,42)(H,43,44)(H3,32,33,36)(H2,37,38,45) (2S)-2-[[(1S)-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CCCC=C3)C(=O)O 1.600 60202171 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(60202171) 16777218 626.331 665 11.088 731131502577851476 731117889058140114 8223 +1 1 0.079 0.079 -147.915 1.000 1.000 229.329 C21H22O5 [M + H]+ C21H23O5+ SXCNUJCWUYAUNK InChI=1S/C21H22O5/c1-23-18-9-11-20(25-3)15(13-18)5-7-17(22)8-6-16-14-19(24-2)10-12-21(16)26-4/h5-14H,1-4H3 (1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one COC1=CC(=C(C=C1)OC)C=CC(=O)C=CC2=C(C=CC(=C2)OC)OC 4.000 69501676;10831969 PUBCHEM:(69501676 10831969);PUBMED:(null) 66 355.154 665 11.089 731131541182225711 731117889108471766 8224 +1 1 0.191 0.191 -117.509 1.000 1.000 255.701 C27H36O3 [M + H]+ C27H37O3+ LBHIBZMBLXNKLE InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3 6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-en-1-yl)dodeca-2,6,10-trienal CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)CCC=C(CCC=C(C)C)C=O 6.500 74051294;23424860;25225126 COCONUT:(CNP0398528);TeroMol:(TKC026510);SUPERNATURAL:(SN0200897);PUBCHEM:(74051294 23424860 25225126);LOTUS:(Q105149265 Q105149267 Q110188554) 279969794 409.274 665 11.089 731131573298011608 731117889158803418 8225 +1 1 0.099 0.099 -250.954 1.000 1.000 106.775 C25H38O6 [M - H2O + H]+ C25H37O5+ MEFQJWYDLPRUKH InChI=1S/C25H38O6/c1-14(26)29-17-8-10-24(4)20-9-11-25(5)19(6-7-23(25)31-16(3)28)18(20)13-22(21(24)12-17)30-15(2)27/h17-23H,6-13H2,1-5H3 5,7-bis(acetyloxy)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl acetate CC(=O)OC1CCC2(C3CCC4(C(C3CC(C2C1)OC(=O)C)CCC4OC(=O)C)C)C 4.600 162924432;162924433 COCONUT:(CNP0194083);SUPERNATURAL:(SN0223221);PUBCHEM:(162924432 162924433) 3145730 417.264 665 11.089 731131461217819520 731117889200746462 8226 +1 1 0.232 0.232 -111.618 1.000 1.000 241.710 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 665 11.090 731131536811760921 731117889242689506 8227 +1 1 0.197 0.197 -158.540 1.000 0.500 213.494 C21H24O6 [M + H]+ C21H25O6+ LZHVOKULRMBYGJ InChI=1S/C21H24O6/c1-22-16-10-14(11-17(23-2)20(16)26-5)8-7-9-15-12-18(24-3)21(27-6)19(13-15)25-4/h8-13H,1-6H3 1,3-Bis(3,4,5-trimethoxyphenyl)-1,2-propanediene COC1=CC(=CC(=C1OC)OC)C=C=CC2=CC(=C(C(=C2)OC)OC)OC 3.600 10451905 PUBCHEM:(10451905) 2 373.165 666 11.092 731131474954165213 731117889288826854 8228 +1 1 0.136 0.136 -93.136 1.000 0.500 162.930 C16H28O [M + H]+ C16H29O+ DAZYFPVYDAKNQJ InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h12,14H,1-11,13,15H2 2-Cyclohexadecen-1-one C1CCCCCCC=CC(=O)CCCCCC1 6.300 53750858;18454997;11817225 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(53750858 18454997 11817225);DSSTox:(DTXSID00706398) 137506062338 237.222 666 11.093 731131485498645563 731117889364324334 8230 +1 2 0.058 0.058 -310.617 0.023 0.943 84.494 C14H22N6O5 [M + H]+ C14H23N6O5+ WPVFJKSGQUFQAP InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22) 2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl 2-amino-3-methylbutanoate CC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)N -1.500 136636271;163335272;135398519;135413535;135465579;135483663;137239456;135543634;135544016;135564719;136216617;136352713;136401398;135872731;135872734;135872735;135872736;135920972;25231203;25241456;143112885 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015548 HMDB0259748);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(135413534 135564719 135413535);SUPERNATURAL:(SN0416770);HSDB:(175865-60-8);MESH:(135413535);PUBCHEM:(136636271 163335272 135398519 135413535 135465579 135483663 137239456 135543634 135544016 135564719 136216617 136352713 136401398 135872731 135872734 135872735 135872736 135920972 25231203 25241456 143112885);COCONUT:(CNP0074535);NORMAN:(NS00000462 NS00098808);CHEBI:(63635);DSSTox:(DTXSID00170035 DTXSID40170034 DTXSID60170036 DTXSID8048288 DTXSID9046784);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996782 355.174 666 11.093 731131544487337309 731117889402073074 8231 +1 1 0.033 0.033 -744.433 1.000 0.821 206.524 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.414 666 11.093 731131522731482319 731117889439821814 8232 +1 1 0.959 0.959 -75.165 1.000 0.999 115.879 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.144 666 11.094 731131494503816254 731117889477570554 8233 +1 1 0.096 0.096 -347.397 1.000 1.000 61.482 C20H25NO4 [M + H]+ C20H26NO4+ OEQLILQNMUXCHV InChI=1S/C20H25NO4/c1-11(2)10-21-8-7-19-16-12-3-4-13(22)17(16)25-18(19)14(23)5-6-20(19,24)15(21)9-12/h3-4,11,15,18,22,24H,5-10H2,1-2H3 (4R,4aS,7aR)-4a,9-dihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one CC(C)CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O 2.069 74399187;25178033;25211461;71012340;68808121;68808122 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(74399187 25178033 25211461 71012340 68808121 68808122);PUBMED:(null) 16777282 344.186 666 11.094 731131500291955785 731117889519513598 8234 +1 1 0.073 0.105 -374.860 1.000 1.000 71.795 C27H45NO6 [M + H]+ C27H46NO6+ AZWGEBXBDOIOHW InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34) CC(CCC(=O)NC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C 3.300 163119450;102067038;145740353;100925430;71058927 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0438655);HMDB:(HMDB0242370);MiMeDB:(MMDBc0057215);CHEBI:(176831);SUPERNATURAL:(SN0019814);PUBCHEM:(163119450 102067038 145740353 100925430 71058927);GNPS:(CCMSLIB00005465899) 1093668906 480.333 666 11.095 731131458889980762 731117889595011078 8236 +1 1 0.080 0.080 -51.627 1.000 0.333 118.950 C16H26 [M + H]+ C16H27+ CWLVBFJCJXHUCF InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3 (E,E)-4,8,12-Trimethyl-1,3,7,11-Tridecatetraene CC(=CCCC(=CCCC(=CC=C)C)C)C 6.400 129866371;6443227;97043266;13941492;188440;57887328 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0034498);TeroMol:(TKC122681 TKC016730);LIPIDMAPS:(LMFA11000335);SUPERNATURAL:(SN0057443);MESH:(188440 6443227);FooDB:(FDB012994);PUBCHEM:(129866371 6443227 97043266 13941492 188440 57887328);COCONUT:(CNP0247164);METACYC:(CPD-8846 X-DGLC-HEX-X:X);PLANTCYC:(CPD-8846);CHEBI:(74322 176704);KEGG:(C20700);DSSTox:(DTXSID101244597);LOTUS:(Q110078698 Q27144612);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CWLVBFJCJXHUCF-UHFFFAOYSA-N) 140453742974 219.211 666 11.096 731131544822881640 731117889632759818 8237 +1 2 0.037 0.037 -327.756 0.168 0.180 30.559 C21H19N3O5 [M + H]+ C21H20N3O5+ WHFFKPFJKOJUEW InChI=1S/C21H19N3O5/c25-20(22-13-3-6-17-18(10-13)28-9-8-27-17)12-29-14-4-5-16-15(11-14)21(26)24-7-1-2-19(24)23-16/h3-6,10-11H,1-2,7-9,12H2,(H,22,25) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide C1CC2=NC3=C(C=C(C=C3)OCC(=O)NC4=CC5=C(C=C4)OCCO5)C(=O)N2C1 1.500 16409639 COCONUT:(CNP0363196);SUPERNATURAL:(SN0410217);PUBCHEM:(16409639) 3145730 394.139 666 11.097 731131815506486202 731117889670508558 8238 +1 1 0.260 0.260 -70.345 1.000 1.000 169.599 C15H22O [M - H2O + H]+ C15H21+ JIJQKFPGBBEJNF InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3 Curlone CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 4.000 9815837;14287405;162999608;10921989;196216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037068);TeroMol:(TKC042728 TKC136005);BloodExposome:(196216);SUPERNATURAL:(SN0166318);MESH:(196216);FooDB:(FDB016052);PUBCHEM:(9815837 14287405 162999608 10921989 196216);COCONUT:(CNP0273254);CHEBI:(176639);DSSTox:(DTXSID001002746 DTXSID301318158);LOTUS:(Q67879736 Q105129135);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JIJQKFPGBBEJNF-UHFFFAOYSA-N) 138310320254 201.164 666 11.097 731131545523330414 731117889708257298 8239 +1 1 0.229 0.229 -236.790 1.000 1.000 146.645 C18H28N2O2 [M + H]+ C18H29N2O2+ NNCCBWJMDFRLRS InChI=1S/C18H28N2O2/c1-13(2)17-11-16(14(3)10-15(17)4-5-19)12-18(21)20-6-8-22-9-7-20/h10,13,15-17H,4,6-9,11-12H2,1-3H3 CC1=CC(C(CC1CC(=O)N2CCOCC2)C(C)C)CC#N 1.800 85500818;38029974 COCONUT:(CNP0458727);TeroMol:(TKC155022);PUBCHEM:(85500818 38029974);PUBMED:(null) 10485826 305.223 666 11.099 731131639123418968 731117889746006038 8240 +1 1 0.089 0.122 -448.592 0.994 0.663 50.624 C28H23NO7 [M + H]+ C28H24NO7+ DBQPLZZVZIOYBC InChI=1S/C28H23NO7/c1-35-22-14-12-18(16-23(22)36-2)25-24(21(30)13-11-17-7-4-3-5-8-17)26(31)27(32)29(25)20-10-6-9-19(15-20)28(33)34/h3-16,25,31H,1-2H3,(H,33,34) 3-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid COC1=C(C=C(C=C1)C2C(=C(C(=O)N2C3=CC=CC(=C3)C(=O)O)O)C(=O)C=CC4=CC=CC=C4)OC 4.400 5442715;5762061;3126821;1116564;1116565;1116566;54720157;54720158 COCONUT:(CNP0341901);SUPERNATURAL:(SN0061446);PUBCHEM:(5442715 5762061 3126821 1116564 1116565 1116566 54720157 54720158) 3145730 486.155 666 11.099 731131663290998764 731117889783754778 8241 +1 1 0.038 0.039 -235.834 1.000 0.779 46.187 C28H28N2O4 [M + H]+ C28H29N2O4+ SYSDDWNJRWEDOU InChI=1S/C28H28N2O4/c1-3-33-25-15-5-21(6-16-25)9-19-27(31)29-23-11-13-24(14-12-23)30-28(32)20-10-22-7-17-26(18-8-22)34-4-2/h5-20H,3-4H2,1-2H3,(H,29,31)(H,30,32) (E)-3-(4-ethoxyphenyl)-N-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide CCOC1=CC=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)OCC 5.100 17228048 PUBCHEM:(17228048) 2 457.213 666 11.100 731131561759481271 731117889859252258 8243 +1 1 0.121 0.121 -290.988 1.000 0.932 119.681 C34H43N3O6 [M + H]+ C34H44N3O6+ LTWHNAVPDHSTFH InChI=1S/C34H43N3O6/c38-31-4-1-25(19-28(31)22-35-7-13-41-14-8-35)34(26-2-5-32(39)29(20-26)23-36-9-15-42-16-10-36)27-3-6-33(40)30(21-27)24-37-11-17-43-18-12-37/h1-6,19-21,34,38-40H,7-18,22-24H2 4-[Bis[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-2-(morpholin-4-ylmethyl)phenol C1COCCN1CC2=C(C=CC(=C2)C(C3=CC(=C(C=C3)O)CN4CCOCC4)C5=CC(=C(C=C5)O)CN6CCOCC6)O 2.600 58953002 PUBCHEM:(58953002) 2 590.323 666 11.100 731131602578448054 731117889897000998 8244 +1 2 0.022 0.022 -174.753 0.011 0.034 7.157 C16H26O6 [M + Na]+ C16H26NaO6+ YEEGFLYPGSPSIV InChI=1S/C16H26O6/c17-13(9-3-5-11-15(19)20)7-1-2-8-14(18)10-4-6-12-16(21)22/h1-12H2,(H,19,20)(H,21,22) 6,11-dioxohexadecanedioic acid C(CCC(=O)CCCCC(=O)O)CC(=O)CCCCC(=O)O 2.344 154304543 COCONUT:(CNP0327168);SUPERNATURAL:(SN0447955);PUBCHEM:(154304543) 3145730 337.161 666 11.101 731131818710934513 731117889934749738 8245 +1 1 0.045 0.045 -185.737 1.000 0.997 10.030 C12H23N7OS [M + K]+ C12H23KN7OS+ VVYIFHNLZTUYDX InChI=1S/C12H23N7OS/c1-10(2)9-13-3-6-19-12(15-16-17-19)21-8-7-18-5-4-14-11(18)20/h10,13H,3-9H2,1-2H3,(H,14,20) 1-[2-[1-[2-(2-Methylpropylamino)ethyl]tetrazol-5-yl]sulfanylethyl]imidazolidin-2-one CC(C)CNCCN1C(=NN=N1)SCCN2CCNC2=O 0.300 65933737 PUBCHEM:(65933737) 2 352.131 666 11.103 731131564611608002 731117889968304174 8246 +1 1 0.105 0.105 -410.389 1.000 0.951 105.142 C40H44N2O7 [M + H]+ C40H45N2O7+ CMTKCIMTAINHTK InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45) 4-(1,3-Benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6 4.300 9961347;100950179;49824170 MESH:(9961347);PUBCHEM:(9961347 100950179 49824170);PUBMED:(null) 70 665.323 666 11.103 731131522270108868 731117890006052914 8247 +1 1 0.029 0.029 -504.099 1.000 0.954 28.846 C40H44N2O7 [M + Na]+ C40H44N2NaO7+ BSEREUYHFDTZAR InChI=1S/C40H44N2O7/c1-26(2)31-17-18-40(25-46-35(43)28-11-7-6-8-12-28)33(47-36(44)29-13-9-19-41-23-29)21-27(3)15-16-32-38(4,49-32)22-34(39(31,40)5)48-37(45)30-14-10-20-42-24-30/h6-14,19-21,23-24,32-34H,15-18,22,25H2,1-5H3 CC1=CC(C2(CCC(=C(C)C)C2(C(CC3(C(O3)CC1)C)OC(=O)C4=CN=CC=C4)C)COC(=O)C5=CC=CC=C5)OC(=O)C6=CN=CC=C6 6.984 LOTUS:(Q113960090) 268435456 687.305 666 11.103 731131531321416941 731117890043801654 8248 +1 1 0.280 0.280 -204.158 1.000 0.986 83.892 C20H17NO6 [M + H]+ C20H18NO6+ JRMLNJLPAKIDQC InChI=1S/C20H17NO6/c1-24-13-4-3-11-16(19(13)25-2)20(23)21-6-5-10-7-14-15(27-9-26-14)8-12(10)17(21)18(11)22/h3-4,7-8,22H,5-6,9H2,1-2H3 13-Hydroxyoxyberberine COC1=C(C2=C(C=C1)C(=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)O)OC 2.300 12039004 SUPERNATURAL:(SN0173266);PUBCHEM:(12039004) 1048578 368.113 666 11.103 731131606042943191 731117890081550394 8249 +1 2 0.199 0.199 -174.759 0.031 0.000 51.383 C16H26N2O3 [M + Na]+ C16H26N2NaO3+ ZBBXHNWQVHPBAU InChI=1S/C16H26N2O3/c19-15(17-8-2-1-3-9-17)13-6-10-18(11-7-13)16(20)14-5-4-12-21-14/h13-14H,1-12H2 [1-(Oxolane-2-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone C1CCN(CC1)C(=O)C2CCN(CC2)C(=O)C3CCCO3 0.900 42890624 PUBCHEM:(42890624) 2 317.184 666 11.105 731131785982780111 731117890123493438 8250 +1 1 0.009 0.022 -461.918 1.000 1.000 64.489 C16H27NO5 [M + H]+ C16H28NO5+ BQIBQBJKGKWHBI InChI=1S/C16H27NO5/c1-5-6-7-8-9-13(18)10-16(21)22-14(11-15(19)20)12-17(2,3)4/h5-8,13-14,18H,9-12H2,1-4H3/p+1 3-Hydroxynona-5,7-dienoylcarnitine CC=CC=CCC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O 1.000 156962764;156962765 HMDB:(HMDB0241770);PUBCHEM:(156962764 156962765) 10 314.197 666 11.106 731131609201254114 731117890207379526 8252 +1 1 0.162 0.162 -279.400 1.000 1.000 49.957 C19H23NO3 [M + Na]+ C19H23NNaO3+ DMZLGGXKBAEQMQ InChI=1S/C19H23NO3/c1-19(2)10-14-18(15(21)11-19)13(9-17(22)20(14)3)12-7-5-6-8-16(12)23-4/h5-8,13H,9-11H2,1-4H3 4-(2-methoxyphenyl)-1,7,7-trimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione CC1(CC2=C(C(CC(=O)N2C)C3=CC=CC=C3OC)C(=O)C1)C 2.200 830800;2054751;2854765 COCONUT:(CNP0361529);SUPERNATURAL:(SN0070065);PUBCHEM:(830800 2054751 2854765);PUBMED:(null) 3145794 336.158 666 11.107 731131524031716570 731117890249322570 8253 +1 1 0.028 0.028 -535.114 1.000 0.076 115.022 C33H42N2O7 [M + Na]+ C33H42N2NaO7+ YTQSRBIUUZXQQA InChI=1S/C33H42N2O7/c1-19-13-24-7-5-10-31(37)42-33-21(3)28(41-32(22(33)4)20(2)11-12-34)8-6-9-30-35-27(18-38-30)29-16-23(36)15-26(40-29)17-25(14-19)39-24/h5-6,9-11,18,21-26,28-29,32-33,36H,1,7-8,13-17H2,2-4H3 Hemi-Phorboxazole A CC1C2CC=CC3=NC(=CO3)C4CC(CC(O4)CC5CC(=C)CC(O5)CC=CC(=O)OC1C(C(O2)C(=CC#N)C)C)O 4.700 163014354;74959523;164137919;123565718;153274382;88986104;88986170;123355640;44233851 COCONUT:(CNP0289898);SUPERNATURAL:(SN0459934);PUBCHEM:(163014354 74959523 164137919 123565718 153274382 88986104 88986170 123355640 44233851) 3145730 601.292 666 11.108 731131686074458141 731117890337402962 8255 +1 2 0.298 0.298 -262.323 0.044 0.020 31.516 C31H45N7O7 [M + H]+ C31H46N7O7+ GGODDBKJIJILBL InChI=1S/C31H45N7O7/c1-18(17-39)33-26(40)19(2)34-27(41)20(3)35-29(43)24(16-22-10-6-5-7-11-22)37-30(44)25-13-9-15-38(25)31(45)21(4)36-28(42)23-12-8-14-32-23/h5-7,10-11,17-21,23-25,32H,8-9,12-16H2,1-4H3,(H,33,40)(H,34,41)(H,35,43)(H,36,42)(H,37,44) H-Pro-Ala-Pro-Phe-Ala-Ala-Ala-al CC(C=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C3CCCN3 0.200 11963664 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11963664) 16777218 628.347 667 11.110 731131528196660451 731117890429677658 8257 +1 1 0.020 0.020 -453.614 1.000 1.000 81.193 C21H42N2O3 [M]+ C21H43N2O3+ QGCUAFIULMNFPJ InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3-(Tetradecanoylamino)propyl(carboxymethyl)dimethylammonium CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O 5.800 23393127;3034644;100998 NORMAN:(NS00013872 NS00076682 NS00087915);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(191137);PUBCHEM:(23393127 3034644 100998);DSSTox:(DTXSID9041283) 137506324514 371.327 667 11.110 731131609624878829 731117890391928918 8256 +1 1 0.882 0.990 -15.405 1.000 1.000 102.858 C19H23NO3 [M + H]+ C19H24NO3+ HFKLKVAMFMBFCX InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,6-dien-1-one C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 4.226 85101233;10041277 COCONUT:(CNP0326642);SUPERNATURAL:(SN0124145);MESH:(10041277);PUBCHEM:(85101233 10041277);LOTUS:(Q105027373 Q105027372);PUBMED:(null) 271581254 314.176 667 11.111 731131533913496824 731117890488397918 8258 +1 1 0.042 0.042 -470.692 1.000 1.000 151.086 C26H37NO4 [M + H]+ C26H38NO4+ OCZJOJKHSMJOSE InChI=1S/C26H37NO4/c1-6-25(2)19-26(14-16-31-25,21-8-10-22(28-3)11-9-21)13-15-27-18-20-7-12-23(29-4)24(17-20)30-5/h7-12,17,27H,6,13-16,18-19H2,1-5H3 [(3,4-dimethoxyphenyl)methyl]({2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl})amine CCC1(CC(CCO1)(CCNCC2=CC(=C(C=C2)OC)OC)C3=CC=C(C=C3)OC)C 4.800 7077669;7077670;7077671;7077672;7077673;7077674;7077675;7077676;3769568 COCONUT:(CNP0170554);SUPERNATURAL:(SN0262068);PUBCHEM:(7077669 7077670 7077671 7077672 7077673 7077674 7077675 7077676 3769568) 3145730 428.280 667 11.112 731131556373994891 731117890530340962 8259 +1 1 0.234 0.234 -163.755 1.000 1.000 113.452 C21H30N2O3 [M + H]+ C21H31N2O3+ GECOHVIKULJCLA InChI=1S/C21H30N2O3/c1-3-25-19-9-7-17(15-20(19)26-4-2)8-10-21(24)23-13-11-22(12-14-23)16-18-5-6-18/h7-10,15,18H,3-6,11-14,16H2,1-2H3 (E)-1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,4-diethoxyphenyl)prop-2-en-1-one CCOC1=C(C=C(C=C1)C=CC(=O)N2CCN(CC2)CC3CC3)OCC 3.000 55901011 PUBCHEM:(55901011) 2 359.233 667 11.112 731131535943539982 731117890572284006 8260 +1 1 0.051 0.051 -503.404 1.000 0.426 19.770 C32H38N2O8 [M + H]+ C32H39N2O8+ CVBMAZKKCSYWQR InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3 Harmonyl COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.261 53486464;154496466;134689651;92209257;92209258;92209259;92209260;518697;123132536;8550;12310903;11757905 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015221);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0056392);MESH:(8550);PUBCHEM:(53486464 154496466 134689651 92209257 92209258 92209259 92209260 518697 123132536 8550 12310903 11757905);COCONUT:(CNP0200666);NORMAN:(NS00008754);CHEBI:(27478);KEGG:(C06541);DSSTox:(DTXSID00859257 DTXSID8020383);LOTUS:(Q5263885);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CVBMAZKKCSYWQR-UHFFFAOYSA-N) 137828237694 579.271 667 11.113 731131818937426940 731117890610032746 8261 +1 1 0.921 0.921 -73.666 1.000 1.000 165.132 C24H31NO3 [M + H]+ C24H32NO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 382.238 667 11.114 731131560044010913 731117890651975790 8262 +1 1 0.352 0.352 -231.517 1.000 1.000 65.623 C33H38N2O6 [M + H]+ C33H39N2O6+ CFMGHURNJYGOCF InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2 1-[4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 5.200 73100953;11786264 COCONUT:(CNP0422168);SUPERNATURAL:(SN0044337);PUBCHEM:(73100953 11786264);LOTUS:(Q104956733 Q104956731) 271581186 559.281 667 11.116 731131553358290302 731117890693918834 8263 +1 1 0.062 0.062 -611.682 1.000 0.954 73.367 C32H38N2O8 [M + Na]+ C32H38N2NaO8+ CVBMAZKKCSYWQR InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3 Harmonyl COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.261 53486464;154496466;134689651;92209257;92209258;92209259;92209260;518697;123132536;8550;12310903;11757905 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015221);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0056392);MESH:(8550);PUBCHEM:(53486464 154496466 134689651 92209257 92209258 92209259 92209260 518697 123132536 8550 12310903 11757905);COCONUT:(CNP0200666);NORMAN:(NS00008754);CHEBI:(27478);KEGG:(C06541);DSSTox:(DTXSID00859257 DTXSID8020383);LOTUS:(Q5263885);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CVBMAZKKCSYWQR-UHFFFAOYSA-N) 137828237694 601.253 667 11.117 731131647423946645 731117890731667574 8264 +1 1 0.072 0.128 -235.841 1.000 1.000 185.338 C25H32O9 [M + H]+ C25H33O9+ IVULARSTEOYXEB InChI=1S/C25H32O9/c1-11-12(2)22(34-13(3)26)15-10-17(30-5)24(32-7)25(33-8)19(15)18-14(20(11)27)9-16(29-4)23(31-6)21(18)28/h9-12,20,22,27-28H,1-8H3 Kadangustin A CC1C(C(C2=CC(=C(C(=C2C3=C(C(=C(C=C3C1O)OC)OC)O)OC)OC)OC)OC(=O)C)C 3.300 162882145;56660153;25265781;24862635 COCONUT:(CNP0148083);SUPERNATURAL:(SN0156576);PUBCHEM:(162882145 56660153 25265781 24862635);LOTUS:(Q105121302 Q105121305 Q105121303);PUBMED:(null);KNAPSACK:(IVULARSTEOYXEB-UHFFFAOYSA-N) 271581266 477.212 667 11.118 731131748020134230 731117890811359358 8266 +1 1 0.168 0.168 -287.608 1.000 1.000 51.849 C26H31NO5 [M + H]+ C26H32NO5+ HEYIBSPKOCUQFA InChI=1S/C26H31NO5/c1-25(2)10-17-23(19(28)12-25)22(15-6-8-16(32-5)9-7-15)24-18(27(17)14-21(30)31)11-26(3,4)13-20(24)29/h6-9,22H,10-14H2,1-5H3,(H,30,31) [9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydroacridin-10(1H)-yl]acetic acid CC1(CC2=C(C(C3=C(N2CC(=O)O)CC(CC3=O)(C)C)C4=CC=C(C=C4)OC)C(=O)C1)C 3.700 33277971;1149987 SUPERNATURAL:(SN0123750);PUBCHEM:(33277971 1149987) 1048578 438.228 667 11.119 731131750633185657 731117890920411266 8267 +1 1 0.742 0.742 -169.544 1.000 1.000 80.866 C38H46N2O6 [M + H]+ C38H47N2O6+ OMGQCNNMUOGPBW InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2 3-[2-(2H-1,3-benzodioxol-5-yl)-4-[6-(2H-1,3-benzodioxol-5-yl)hex-5-en-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7 7.000 75179134;162865168;162865169;46228146 COCONUT:(CNP0128542);SUPERNATURAL:(SN0269352);PUBCHEM:(75179134 162865168 162865169 46228146);LOTUS:(Q105194329);PUBMED:(null) 271581250 627.343 667 11.121 731131575500021231 731117890962354310 8268 +1 1 0.188 0.188 -68.853 1.000 1.000 282.168 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.411 667 11.121 731131764029792760 731117891079794826 8269 +1 1 0.620 0.620 -97.616 1.000 0.995 46.532 C24H32O7 [M + Na]+ C24H32NaO7+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 455.205 667 11.121 731131766147916292 731117891130126478 8270 +1 1 0.073 0.128 -509.946 1.000 1.000 175.735 C26H35NO8 [M + H]+ C26H36NO8+ MXEMUOJJHZJDEE InChI=1S/C26H35NO8/c1-15-26(30,24(29)21(28)25(34-15)35-16-9-7-6-8-10-16)14-19-18-13-20(31-3)23(33-5)22(32-4)17(18)11-12-27(19)2/h6-10,13,15,19,21,24-25,28-30H,11-12,14H2,1-5H3 (2S,3R,4S,5R,6S)-2-methyl-6-phenoxy-3-[[(1R)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]oxane-3,4,5-triol CC1C(C(C(C(O1)OC2=CC=CC=C2)O)O)(CC3C4=CC(=C(C(=C4CCN3C)OC)OC)OC)O 2.000 193235 MESH:(193235);PUBCHEM:(193235);DSSTox:(DTXSID40957721);PUBMED:(null) 137438953542 490.244 667 11.122 731131618302893856 731117891172069522 8271 +1 1 0.028 0.028 -187.224 0.689 0.690 18.251 C25H24N4O4 [M + K]+ C25H24KN4O4+ PBEBLUIRAIUYBN InChI=1S/C25H24N4O4/c30-26-21-9-1-17(2-10-21)25(18-3-11-22(27-31)12-4-18,19-5-13-23(28-32)14-6-19)20-7-15-24(29-33)16-8-20/h1-16,26-33H Tetrakis[4-(hydroxylamino)phenyl]methane C1=CC(=CC=C1C(C2=CC=C(C=C2)NO)(C3=CC=C(C=C3)NO)C4=CC=C(C=C4)NO)NO 4.900 53253684 PUBCHEM:(53253684);PUBMED 66 483.142 667 11.123 731131539215097124 731117891209818262 8272 +1 1 -Infinity -Infinity -479.471 1.000 1.000 100.317 C29H44N10O6 [M + H]+ C29H45N10O6+ DBFKNDVNPNEZDO InChI=1S/C29H44N10O6/c1-17(25(42)34-14-19-5-9-21(10-6-19)38-39-22-11-7-20(15-40)8-12-22)36-28(45)24(4-3-13-33-29(31)32)37-26(43)18(2)35-27(44)23(30)16-41/h5-12,17-18,23-24,38-41H,3-4,13-16,30H2,1-2H3,(H,34,42)(H,35,44)(H,36,45)(H,37,43)(H4,31,32,33) (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[4-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]phenyl]methylamino]-1-oxopropan-2-yl]pentanamide CC(C(=O)NCC1=CC=C(C=C1)NNC2=CC=C(C=C2)CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CO)N -1.500 129010119 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(129010119) 16777218 629.350 667 11.124 731131594206617181 731117891251761306 8273 +1 1 0.223 0.223 -289.206 1.000 1.000 215.386 C21H23NO4 [M + H]+ C21H24NO4+ UAQUBVDJCANJBN InChI=1S/C21H23NO4/c1-22-9-8-15-11-18-20(26-13-25-18)21(24-2)19(15)17(22)12-16(23)10-14-6-4-3-5-7-14/h3-7,11,17H,8-10,12-13H2,1-2H3 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-phenylpropan-2-one CN1CCC2=CC3=C(C(=C2C1CC(=O)CC4=CC=CC=C4)OC)OCO3 2.900 3483694;1745347;1745348;1745351;1745352 COCONUT:(CNP0411079);SUPERNATURAL:(SN0365252);PUBCHEM:(3483694 1745347 1745348 1745351 1745352) 3145730 354.170 667 11.124 731131572945690061 731117891289510046 8274 +1 1 -Infinity -Infinity -598.426 1.000 1.000 215.336 C21H22NO4 [M + H]+ C21H23NO4+ ULZKXQADVPYUIS InChI=1S/C21H22NO4/c1-9-12-7-14-21(2)10(8-22(9)14)3-4-13(23)15-11-5-6-26-20(25)16(11)17(18(15)21)19(12)24/h9-10,12,14H,3-8H2,1-2H3 CC1C2CC3N1CC4C3([C]5[C]([C]6CCOC(=O)[C]6[C]5C2=O)C(=O)CC4)C 1.200 24895500;24895501 PUBCHEM:(24895500 24895501) 2 353.163 668 11.126 731131871835989322 731117891365007526 8276 +1 1 0.064 0.064 -197.846 1.000 1.000 78.290 C14H14O3 [M + H]+ C14H15O3+ MAUYXMGQVSFHJC InChI=1S/C14H14O3/c1-10(2)7-12(15)5-3-11-4-6-13-14(8-11)17-9-16-13/h3-8H,9H2,1-2H3 1-(1,3-Benzodioxol-5-yl)-5-methyl-1,4-hexadien-3-one CC(=CC(=O)C=CC1=CC2=C(C=C1)OCO2)C 3.261 6446308 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6446308) 67108866 231.102 668 11.127 731131578733829626 731117891402756266 8277 +1 1 0.094 0.094 -179.001 1.000 0.982 58.840 C19H20FN5O [M + Na]+ C19H20FN5NaO+ DZEDRSFTZPMCFL InChI=1S/C19H20FN5O/c1-12-5-4-6-16(22-12)11-21-19(26)23-15-7-8-18(17(20)10-15)25-14(3)9-13(2)24-25/h4-10H,11H2,1-3H3,(H2,21,23,26) 1-[4-(3,5-Dimethylpyrazol-1-yl)-3-fluorophenyl]-3-[(6-methylpyridin-2-yl)methyl]urea CC1=NC(=CC=C1)CNC(=O)NC2=CC(=C(C=C2)N3C(=CC(=N3)C)C)F 2.700 87010319 PUBCHEM:(87010319) 2 376.153 668 11.128 731131561159695788 731117891440505006 8278 +1 1 0.189 0.189 -212.630 1.000 1.000 118.363 C32H34N2O6 [M + H]+ C32H35N2O6+ IEIIDTPGDULIBF InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2 Chabamide G C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 4.500 102480094;162945749;162945750 COCONUT:(CNP0216231);SUPERNATURAL:(SN0143350);PUBCHEM:(102480094 162945749 162945750);LOTUS:(Q105111785) 271581186 543.250 668 11.129 731131584463248923 731117891478253746 8279 +1 1 0.435 0.435 -141.143 1.000 0.197 33.527 C21H26O5 [M + Na]+ C21H26NaO5+ YPQNDHHCUQGPFN InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3 Nectandrin D CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C 4.100 21602043;21602044;9548904;5320040;102266230;162949665;76335615;98755098;10066965;93061877;13939326;156516;26213322;26213323 COCONUT:(CNP0220354);CHEBI:(65936 182462);SUPERNATURAL:(SN0456894);PUBCHEM:(21602043 21602044 9548904 5320040 102266230 162949665 76335615 98755098 10066965 93061877 13939326 156516 26213322 26213323);DSSTox:(DTXSID40225659);LOTUS:(Q105351783 Q83104726 Q105351788 Q105351787 Q105351782 Q105351785 Q27134435 Q105351781 Q104402701 Q105351784 Q104400216 Q105351786);GNPS:(CCMSLIB00000854332 CCMSLIB00000854329);PUBMED:(null);KNAPSACK:(YPQNDHHCUQGPFN-UHFFFAOYSA-N) 137710538866 381.168 668 11.129 731131592482758205 731117891553751222 8280 +1 1 0.562 0.562 -81.516 1.000 0.938 150.051 C17H23NO [M + H]+ C17H24NO+ BILULZPLQWTTIT InChI=1S/C17H23NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h11-14,16H,5,9-10,15H2,1-3H3,(H,18,19) Dodeca-2E,4Z-Diene-8,10-Diynoic Acid 2-Methylbutylamide CCC(C)CNC(=O)C=CC=CCCC#CC#CC 4.100 15609895;15609896;162898450;71339373 COCONUT:(CNP0166171);LIPIDMAPS:(LMFA08020387);SUPERNATURAL:(SN0026470);PUBCHEM:(15609895 15609896 162898450 71339373);DSSTox:(DTXSID60766817);LOTUS:(Q82724425 Q104936609 Q104936610);PUBMED:(null) 139858018370 258.185 668 11.129 731131575328054756 731117891591499962 8282 +1 1 0.526 0.526 -118.048 1.000 1.000 176.014 C20H24O4 [M + H]+ C20H25O4+ RLJRMRFFBBKLAS InChI=1S/C20H24O4/c1-21-16-8-6-14(12-18(16)23-3)20(10-5-11-20)15-7-9-17(22-2)19(13-15)24-4/h6-9,12-13H,5,10-11H2,1-4H3 Bis(3,4 dimethoxyphenyl)cyclobutane COC1=C(C=C(C=C1)C2(CCC2)C3=CC(=C(C=C3)OC)OC)OC 4.900 129816203 PUBCHEM:(129816203) 2 329.175 668 11.129 731131595393605236 731117891633443006 8283 +1 1 0.451 0.451 -150.300 1.000 1.000 98.856 C24H28O8 [M + Na]+ C24H28NaO8+ UAIQSOUBJVWGJF InChI=1S/C24H28O8/c1-7-8-16-9-18(26-4)24(19(10-16)27-5)31-14(2)22(32-15(3)25)17-11-20(28-6)23-21(12-17)29-13-30-23/h7,9-12,14,22H,1,8,13H2,2-6H3 [(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(7-methoxy-1,3-benzodioxol-5-yl)propyl] acetate CC(C(C1=CC2=C(C(=C1)OC)OCO2)OC(=O)C)OC3=C(C=C(C=C3OC)CC=C)OC 4.500 155544721 PUBCHEM:(155544721);PUBMED:(null) 66 467.168 668 11.129 731131593992707666 731117891671191746 8284 +1 2 0.036 0.036 -318.382 0.017 0.683 59.212 C28H25N5O2 [M + Na]+ C28H25N5NaO2+ IEDDUUCBRAGPHC InChI=1S/C28H25N5O2/c1-16-24(27(34)31-29-16)26(25-17(2)30-32-28(25)35)22-15-33(23-13-6-5-12-21(22)23)14-19-10-7-9-18-8-3-4-11-20(18)19/h3-13,15,26H,14H2,1-2H3,(H2,29,31,34)(H2,30,32,35) 5-Methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[1-(1-naphthalenylmethyl)-3-indolyl]methyl]-1,2-dihydropyrazol-3-one CC1=C(C(=O)NN1)C(C2=CN(C3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54)C6=C(NNC6=O)C 4.600 4240836 CHEBI:(107349);PUBCHEM:(4240836);PUBMED 98 486.189 668 11.129 731131579610439173 731117891708940486 8285 +1 1 0.070 0.070 -223.187 1.000 0.999 21.766 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ HXWKOZXSDVTPBD InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36) Benzoic acid, 2,2'-((1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl)diimino)bis-, bis(1,1-dimethylethyl) ester CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C 7.000 3063814 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3063814);DSSTox:(DTXSID70144081) 137506062338 565.232 668 11.129 731131596219883135 731117891746689226 8286 +1 1 0.033 0.033 -497.197 1.000 0.969 59.328 C34H41N3O6 [M + H]+ C34H42N3O6+ HDFGLWBDNLOYBP InChI=1S/C34H41N3O6/c1-22(2)41-21-9-20-37-30(32(39)36-23-10-5-3-6-11-23)34-19-18-27(43-34)28(29(34)33(37)40)31(38)35-24-14-16-26(17-15-24)42-25-12-7-4-8-13-25/h4,7-8,12-19,22-23,27-30H,3,5-6,9-11,20-21H2,1-2H3,(H,35,38)(H,36,39) (1S,2S,5R,6R,7S)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide CC(C)OCCCN1C(C23C=CC(O2)C(C3C1=O)C(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)NC6CCCCC6 3.800 87049400;99756490;99756491;98180795;98180796;46503998 SUPERNATURAL:(SN0122443);PUBCHEM:(87049400 99756490 99756491 98180795 98180796 46503998) 1048578 588.308 668 11.129 731131637835767629 731117891784437966 8287 +1 1 0.632 0.632 -82.824 1.000 1.000 92.714 C13H12O2 [M + H]+ C13H13O2+ CDEZLOZEYARDRP InChI=1S/C13H12O2/c1-2-3-4-5-6-11-7-8-12-13(9-11)15-10-14-12/h1,5-9H,3-4,10H2 5-[(E)-hex-1-en-5-ynyl]-1,3-benzodioxole C#CCCC=CC1=CC2=C(C=C1)OCO2 3.508 10976493 PUBCHEM:(10976493) 2 201.091 668 11.130 731131584056401424 731117891826381010 8288 +1 2 0.044 0.088 -346.237 0.354 0.074 13.783 C36H45N5O5 [M + Na]+ C36H45N5NaO5+ GBRVPIBAPYVZMY InChI=1S/C36H45N5O5/c1-21-13-22(2)15-26(14-21)19-31(34(44)39-30(33(38)43)18-25-9-6-5-7-10-25)40-35(45)32-11-8-12-41(32)36(46)29(37)20-28-23(3)16-27(42)17-24(28)4/h5-7,9-10,13-17,29-32,42H,8,11-12,18-20,37H2,1-4H3,(H2,38,43)(H,39,44)(H,40,45) Dmt-Pro-3,5Dmp-Phe-NH2 CC1=CC(=CC(=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C3CCCN3C(=O)C(CC4=C(C=C(C=C4C)O)C)N)C 4.000 16736676 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16736676);PUBMED:(null) 16777282 650.328 668 11.130 731131586627509799 731117891864129750 8289 +1 2 0.234 0.234 -231.500 0.397 0.267 157.928 C17H21N3O4 [M + Na]+ C17H21N3NaO4+ LFFHAPRZZWHRKO InChI=1S/C17H21N3O4/c1-4-24-7-5-6-20-10-18-15-11-8-13(22-2)14(23-3)9-12(11)19-16(15)17(20)21/h8-10,19H,4-7H2,1-3H3 3-(3-ethoxypropyl)-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one CCOCCCN1C=NC2=C(C1=O)NC3=CC(=C(C=C32)OC)OC 1.900 1748322 COCONUT:(CNP0373620);SUPERNATURAL:(SN0203839);PUBCHEM:(1748322) 3145730 354.142 668 11.130 731131605422186189 731117891943821530 8290 +1 1 0.271 0.271 -142.638 1.000 1.000 77.808 C17H16O6 [M + H]+ C17H17O6+ VDWZBKRPRSBJFF InChI=1S/C17H16O6/c1-20-10-6-12(22-3)16-13(23-4)7-11(21-2)15-9(19)5-8(18)14(10)17(15)16/h5-7,18H,1-4H3 3-Hydroxy-4,6,7,9-tetramethoxy-1H-phenalene-1-one COC1=CC(=C2C(=CC(=O)C3=C(C=C(C1=C23)OC)OC)O)OC 2.400 102189817 PUBCHEM:(102189817) 2 317.102 668 11.131 731131591811669553 731117891994153182 8292 +1 1 0.298 0.298 -136.336 1.000 0.333 202.376 C21H20O5 [M + H]+ C21H21O5+ ILZYICTWWMJPBI InChI=1S/C21H20O5/c1-13(2)11-25-15-6-7-16-19(10-15)26-12-17(21(16)22)14-5-8-18(23-3)20(9-14)24-4/h5-10,12H,1,11H2,2-4H3 3-(3,4-dimethoxyphenyl)-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one CC(=C)COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)OC 4.400 1754738 COCONUT:(CNP0254719);SUPERNATURAL:(SN0149191);PUBCHEM:(1754738) 3145730 353.139 668 11.131 731131600653262485 731117892040290530 8293 +1 1 0.106 0.106 -196.245 0.813 0.500 128.330 C21H20O5 [M + C2H3N + H]+ C23H24NO5+ JQFXBCOZQHXLQX InChI=1S/C21H20O5/c1-21(2)9-8-12-16(26-21)7-5-11-14-10-24-19-13(18(14)25-17(11)12)4-6-15(22)20(19)23-3/h4-9,14,18,22H,10H2,1-3H3 Phaseollin; 1-Methoxy CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5OC)O)C 3.500 131753054 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0072085);HMDB:(HMDB0041172);CHEBI:(173271);SUPERNATURAL:(SN0172321);MESH:(131753054);FooDB:(FDB021063);PUBCHEM:(131753054);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 590348398 394.165 668 11.131 731131647193259900 731117892140953834 8295 +1 1 0.180 0.213 -189.721 1.000 1.000 254.528 C24H28O8 [M + H]+ C24H29O8+ SDLRHFQILAEGGK InChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)23(28-5)24(29-6)18(14)19-15(21(12(11)2)32-13(3)25)9-17-22(20(19)26)31-10-30-17/h8-9,11-12,21,26H,7,10H2,1-6H3 19-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-11-yl acetate CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)O)OC)OC)OC 4.300 85089114;10003571 COCONUT:(CNP0116138);SUPERNATURAL:(SN0342511);MESH:(10003571);PUBCHEM:(85089114 10003571);LOTUS:(Q105250728);PUBMED:(null) 271581254 445.186 668 11.131 731131689585090610 731117892220645614 8296 +1 1 0.373 0.373 -161.675 1.000 0.333 278.365 C22H24O6 [M + H]+ C22H25O6+ NURXSAWWSQDCDU InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3 12-methyl-8-(prop-2-en-1-yl)-11-(3,4,5-trimethoxyphenyl)-3,5,10-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-triene CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 4.600 162819450;122177529 COCONUT:(CNP0078794);SUPERNATURAL:(SN0255754);PUBCHEM:(162819450 122177529);LOTUS:(Q110178624);PUBMED:(null) 271581250 385.165 668 11.131 731131712641179835 731117892094816486 8294 +1 1 0.660 0.750 -90.137 1.000 1.000 147.619 C20H20O4 [M + H]+ C20H21O4+ FMRNCDXSOOJISX InChI=1S/C20H20O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-11,21H,1-4H3 2-methoxy-4-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]phenol CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC(=C(C=C3)O)OC 4.900 10314175;71437692 COCONUT:(CNP0172594);SUPERNATURAL:(SN0089819);PUBCHEM:(10314175 71437692);LOTUS:(Q104997997 Q104997998);PUBMED:(null) 271581250 325.144 668 11.131 731131603421503169 731117892262588658 8298 +1 2 0.049 0.049 -327.625 0.224 0.251 20.568 C24H18N2O3S [M + Na]+ C24H18N2NaO3S+ HRNKEPZPABWVKM InChI=1S/C24H18N2O3S/c27-22(17-11-12-19-20(15-17)29-14-13-28-19)23-21(16-7-3-1-4-8-16)26-24(30-23)25-18-9-5-2-6-10-18/h1-12,15H,13-14H2,(H,25,26) (2-Anilino-4-phenyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone C1COC2=C(O1)C=CC(=C2)C(=O)C3=C(N=C(S3)NC4=CC=CC=C4)C5=CC=CC=C5 5.900 2814826 NORMAN:(NS00096532);PUBCHEM:(2814826) 262146 437.093 668 11.131 731131610866392831 731117892300337398 8299 +1 1 0.021 0.034 -408.835 1.000 0.444 59.861 C38H44N2O6 [M + H]+ C38H45N2O6+ MEETXPGMOAAZPG InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(43-4)33(41)22-29(26)31(39)17-24-7-10-28(11-8-24)46-38-19-25(9-12-34(38)42-3)18-32-30-23-37(45-6)36(44-5)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3 1-[(4-{5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)OC)O)OC 6.700 102154039;10438922;44559012;319847;362571 COCONUT:(CNP0285578);SUPERNATURAL:(SN0223194);PUBCHEM:(102154039 10438922 44559012 319847 362571);DSSTox:(DTXSID60312999);LOTUS:(Q105162187);PUBMED:(null) 137710534722 625.327 668 11.131 731131708186828944 731117892342280442 8300 +1 1 0.071 0.071 -110.694 1.000 1.000 150.721 C13H14O3 [M + H]+ C13H15O3+ ZDMKUBRRBGKXQT InChI=1S/C13H14O3/c1-9(8-14)3-4-12-7-11(10(2)15)5-6-13(12)16/h3,5-8,16H,4H2,1-2H3 4-(5-acetyl-2-hydroxyphenyl)-2-methylbut-2-enal CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C=O 1.800 85918218;14730829 COCONUT:(CNP0294620);SUPERNATURAL:(SN0467465);PUBCHEM:(85918218 14730829);LOTUS:(Q105372403 Q105372405) 271581186 219.102 668 11.131 731131596668673674 731117892384223486 8301 +1 1 0.142 0.205 -141.226 1.000 0.998 53.920 C20H20O5 [M + Na]+ C20H20NaO5+ NXBYIJSAISXPKJ InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3 Morachalcone A CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C 4.700 9862769;69906284 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040306);LIPIDMAPS:(LMPK12120119);SUPERNATURAL:(SN0257597);MESH:(9862769);FooDB:(FDB020029);PUBCHEM:(9862769 69906284);COCONUT:(CNP0187518);CHEBI:(174576);DSSTox:(DTXSID901317253);LOTUS:(Q105186931 Q72492672);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NXBYIJSAISXPKJ-UHFFFAOYSA-N) 140445220990 363.120 668 11.131 731131612493782794 731117892421972226 8302 +1 1 -Infinity -Infinity -192.146 1.000 1.000 209.624 C21H23O5 [M + H]+ C21H24O5+ BSHMWJXGAYFURT InChI=1S/C21H23O5/c1-5-14-7-15(10-17(22)9-14)8-16-6-13(2)11-21(12-16)18(23)25-20(3,4)26-19(21)24/h2,5-8,17,22H,1,9-12H2,3-4H3 CC1(OC(=O)C2(CC(=[CH])C=C(C2)C=C3CC(CC(=C3)C=C)O)C(=O)O1)C 2.600 59037798 PUBCHEM:(59037798) 2 356.162 668 11.131 731131644018171743 731117892497469706 8304 +1 2 0.014 0.014 -397.648 0.075 0.034 118.402 C16H21N7O3 [M + H]+ C16H22N7O3+ KUDDTOFOUODIBW InChI=1S/C16H21N7O3/c1-18-14(25)9-2-4-10(5-3-9)19-6-11-7-20-13-12(23(11)8-24)15(26)22-16(17)21-13/h2-5,8,11,16,19-21H,6-7,17H2,1H3,(H,18,25)(H,22,26) 4-[[(6R)-2-amino-5-formyl-4-oxo-1,2,3,6,7,8-hexahydropteridin-6-yl]methylamino]-N-methylbenzamide CNC(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2C=O)C(=O)NC(N3)N -0.600 129011288 PUBCHEMANNOTATIONBIO;PUBCHEM:(129011288) 16777218 360.179 668 11.131 731131731146449194 731117892539412750 8305 +1 1 0.486 0.486 -79.580 1.000 1.000 232.967 C14H16O3 [M + H]+ C14H17O3+ SXVWISLKTAUXGO InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3 Citreoviripyrone B CC=CC=CC=CC1=C(C(=CC(=O)O1)OC)C 2.700 163054157;102193198 COCONUT:(CNP0339341);MiMeDB:(MMDBc0006577);SUPERNATURAL:(SN0358252);PUBCHEM:(163054157 102193198);LOTUS:(Q77375093 Q105263363) 1345323010 233.117 668 11.131 731131610342104819 731117892581355794 8306 +1 1 0.024 0.024 -530.205 1.000 0.983 91.361 C23H22FN3O5 [M + K]+ C23H22FKN3O5+ HYMIEHSOCSSCAG InChI=1S/C23H22FN3O5/c1-32-23(31)16-4-2-3-15(12-16)21(29)26-9-10-27-19(13-26)20(28)25-18(22(27)30)11-14-5-7-17(24)8-6-14/h2-8,12,18-19H,9-11,13H2,1H3,(H,25,28) COC(=O)C1=CC=CC(=C1)C(=O)N2CCN3C(C2)C(=O)NC(C3=O)CC4=CC=C(C=C4)F 1.800 7156169;78454325 COCONUT:(CNP0449026);PUBCHEM:(7156169 78454325) 2097154 478.119 668 11.131 731131630994857793 731117892627493142 8307 +1 2 0.074 0.074 -428.368 0.139 0.451 34.890 C22H35N5O5 [M + K]+ C22H35KN5O5+ VJJJRHCFTHYBTG InChI=1S/C22H35N5O5/c28-19-17(7-4-8-23-19)24-20(29)18-15-26(22(31)25-11-13-32-14-12-25)9-10-27(18)21(30)16-5-2-1-3-6-16/h16-18H,1-15H2,(H,23,28)(H,24,29) 1-cyclohexanecarbonyl-4-(morpholine-4-carbonyl)-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide C1CCC(CC1)C(=O)N2CCN(CC2C(=O)NC3CCCNC3=O)C(=O)N4CCOCC4 0.000 73139207;11912335 COCONUT:(CNP0040058);PUBCHEM:(73139207 11912335) 2097154 488.228 668 11.132 731131712968335567 731117892799459618 8311 +1 1 0.276 0.296 -130.980 1.000 1.000 244.746 C18H14O5 [M + H]+ C18H15O5+ ZWRRHCFKRNZNDD InChI=1S/C18H14O5/c1-11(19)22-13-8-7-12-9-15(18(20)23-17(12)10-13)14-5-3-4-6-16(14)21-2/h3-10H,1-2H3 3-(2-methoxyphenyl)-2-oxo-2H-chromen-7-yl acetate CC(=O)OC1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=CC=C3OC 3.300 804902 COCONUT:(CNP0053927);SUPERNATURAL:(SN0482339);PUBCHEM:(804902) 3145730 311.092 668 11.132 731131744572416331 731117892673630490 8308 +1 1 0.509 0.509 -173.402 1.000 0.333 218.351 C24H28O8 [M + H3N + H]+ C24H32NO8+ VWDHPSSXYGZTMS InChI=1S/C24H28O8/c1-13(25)31-24-21-16(22(32-24)14-6-8-17(26-2)19(10-14)28-4)12-30-23(21)15-7-9-18(27-3)20(11-15)29-5/h6-11,16,21-24H,12H2,1-5H3 3,6-bis(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl acetate CC(=O)OC1C2C(COC2C3=CC(=C(C=C3)OC)OC)C(O1)C4=CC(=C(C=C4)OC)OC 3.000 21579237;73803957 COCONUT:(CNP0358184);SUPERNATURAL:(SN0401713);PUBCHEM:(21579237 73803957) 3145730 462.213 668 11.132 731131929033713498 731117892757516574 8309 +1 1 0.007 0.009 -269.746 1.000 0.955 208.300 C22H24NO2 [M + Na]+ C22H24NNaO2+ FHQADVMGAVYPEY InChI=1S/C22H24NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16-17H,1-4H3 CC(C)[C]=CC(C)(C)C(=NOC(=O)C1=CC=CC=C1)C2=CC=CC=C2 6.300 101003643 PUBCHEM:(101003643) 2 357.170 668 11.133 731131623839375158 731117892845596966 8312 +1 1 0.601 0.781 -157.120 1.000 1.000 220.733 C24H28O8 [M - H2O + H]+ C24H27O7+ SDLRHFQILAEGGK InChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)23(28-5)24(29-6)18(14)19-15(21(12(11)2)32-13(3)25)9-17-22(20(19)26)31-10-30-17/h8-9,11-12,21,26H,7,10H2,1-6H3 19-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-11-yl acetate CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)O)OC)OC)OC 4.300 85089114;10003571 COCONUT:(CNP0116138);SUPERNATURAL:(SN0342511);MESH:(10003571);PUBCHEM:(85089114 10003571);LOTUS:(Q105250728);PUBMED:(null) 271581254 427.176 668 11.133 731131775710929511 731117892887540010 8313 +1 1 0.028 0.027 -295.684 1.000 1.000 100.520 C23H30FN3O6 [M + H]+ C23H31FN3O6+ WCQHCZSKXNHCTH InChI=1S/C23H30FN3O6/c1-13(28)25-8-15-9-27(22(30)32-15)14-5-6-20(19(24)7-14)31-12-18-16-10-26(11-17(16)18)21(29)33-23(2,3)4/h5-7,15-18H,8-12H2,1-4H3,(H,25,28) tert-butyl (1S,5R)-6-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)OCC3C4C3CN(C4)C(=O)OC(C)(C)C)F 2.100 9981847 PUBCHEM:(9981847) 2 464.219 668 11.133 731131750251503981 731117892929483054 8314 +1 1 0.020 0.020 -421.777 1.000 1.000 149.250 C27H29NO6 [M + H]+ C27H30NO6+ FWECLVZZSJBAKG InChI=1S/C27H29NO6/c1-30-22-8-4-18(5-9-22)12-21(13-19-7-11-24-26(15-19)34-17-33-24)28-27(29)16-20-6-10-23(31-2)25(14-20)32-3/h4-11,14-15,21H,12-13,16-17H2,1-3H3,(H,28,29) N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-(3,4-dimethoxyphenyl)acetamide COC1=CC=C(C=C1)CC(CC2=CC3=C(C=C2)OCO3)NC(=O)CC4=CC(=C(C=C4)OC)OC 4.800 46286301;92865433;92865434 SUPERNATURAL:(SN0097157);PUBCHEM:(46286301 92865433 92865434) 1048578 464.208 668 11.133 731131761718731213 731117892971426098 8315 +1 1 0.014 0.014 -673.974 0.990 0.991 102.333 C18H30N4O7S [M + H]+ C18H31N4O7S+ RFTHLTAJRZGLLD InChI=1S/C18H30N4O7S/c1-10(2)5-12(17(19)28)21-18(29)13-6-11(20-14(24)7-23)3-4-22(13)15(25)8-30-9-16(26)27/h10-13,23H,3-9H2,1-2H3,(H2,19,28)(H,20,24)(H,21,29)(H,26,27) CC(C)CC(C(=O)N)NC(=O)C1CC(CCN1C(=O)CSCC(=O)O)NC(=O)CO -0.700 7134345;7134346;3813300 COCONUT:(CNP0465088);SUPERNATURAL:(SN0324130);PUBCHEM:(7134345 7134346 3813300) 3145730 447.192 668 11.134 731131712607625393 731117893017563446 8316 +1 1 0.067 0.067 -161.836 1.000 0.333 255.119 C22H22O5 [M + H]+ C22H23O5+ LJWGSOSVOZEJPM InChI=1S/C22H22O5/c1-4-5-15-8-16-20(10-19(15)27-13(2)3)24-11-17(22(16)23)14-6-7-18-21(9-14)26-12-25-18/h6-11,13H,4-5,12H2,1-3H3 3-(2H-1,3-benzodioxol-5-yl)-7-(propan-2-yloxy)-6-propyl-4H-chromen-4-one CCCC1=CC2=C(C=C1OC(C)C)OC=C(C2=O)C3=CC4=C(C=C3)OCO4 5.100 984117 COCONUT:(CNP0362032);SUPERNATURAL:(SN0207468);PUBCHEM:(984117) 3145730 367.154 668 11.134 731131644198526825 731117893059506490 8317 +1 1 0.217 0.330 -112.275 1.000 1.000 271.705 C19H18O6 [M + H]+ C19H19O6+ YOZUDFLREPPXIO InChI=1S/C19H18O6/c1-21-13-10-12-14(18(23-3)17(13)22-2)15(20)19(24-4)16(25-12)11-8-6-5-7-9-11/h5-10H,1-4H3 3,5,6,7-Tetramethoxyflavone COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=CC=C3)OC)OC 3.300 471721 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0166234);HMDB:(HMDB0246073);BloodExposome:(471721);LIPIDMAPS:(LMPK12112810);SUPERNATURAL:(SN0456446);PUBCHEM:(471721);DSSTox:(DTXSID20332890);LOTUS:(Q82097787);PUBMED:(null);KNAPSACK:(YOZUDFLREPPXIO-UHFFFAOYSA-N) 139878989914 343.118 668 11.134 731131790915281646 731117893101449534 8318 +1 1 0.168 0.168 -289.146 0.743 0.605 76.166 C21H25NO7S [M + K]+ C21H25KNO7S+ POSHWWRILMRTTE InChI=1S/C21H25NO7S/c1-26-16-12-20(28-3)17(21(13-16)29-4)7-10-30(24,25)14-15-5-6-19(27-2)18(11-15)22-8-9-23/h5-7,9-13,22H,8,14H2,1-4H3 2-[2-Methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]anilino]acetaldehyde COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC=O 2.500 139032032;73707390 CHEBI:(94588);PUBCHEM:(139032032 73707390) 34 474.098 668 11.135 731131699970187358 731117893139198274 8319 +1 1 0.050 0.050 -311.870 1.000 1.000 179.882 C21H23FN2O4 [M + H]+ C21H24FN2O4+ KYUNYRAKHOBJNA InChI=1S/C21H23FN2O4/c1-5-27-20(25)18(21(26)28-6-2)12-23-16-7-8-19(22)17(11-16)15-9-13(3)24-14(4)10-15/h7-12,23H,5-6H2,1-4H3 Diethyl (((3-(2,6-dimethyl-4-pyridinyl)-4-fluorophenyl)amino)methylene)propanedioate CCOC(=O)C(=CNC1=CC(=C(C=C1)F)C2=CC(=NC(=C2)C)C)C(=O)OCC 4.700 128574 MESH:(128574);PUBCHEM:(128574);DSSTox:(DTXSID10146488);PUBMED 137438953542 387.171 668 11.136 731131651274317752 731117893176947014 8320 +1 1 -Infinity -Infinity -407.581 1.000 1.000 110.286 C23H25ClN2O10 [M + Na]+ C23H25ClN2NaO10+ NMZMSLBVHGDFJL InChI=1S/C23H25ClN2O10/c1-22(34)11-8(6(27)5-7(36-4)14(11)24)16(28)9-12(22)18(30)13-15(26(2)3)17(29)10(21(25)33)20(32)23(13,35)19(9)31/h5,12-13,15,18,27-28,30,32,34-35H,1-4H3,(H2,25,33) 7-Chloro-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-8-methoxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C(=C(C=C4O)OC)Cl)O)O)O)C(=O)N)N(C)C)O)O -0.100 162895308;162895309 COCONUT:(CNP0162671);SUPERNATURAL:(SN0427644);PUBCHEM:(162895308 162895309) 3145730 547.112 668 11.137 731131808338420581 731117893252444494 8322 +1 2 0.414 0.414 -234.882 0.058 0.038 123.314 C21H25NO6 [M + H]+ C21H26NO6+ OQVPVEPWRLNVGD InChI=1S/C21H25NO6/c1-11-17(21(24)28-5)18(19-13(22-11)7-6-8-14(19)23)12-9-15(25-2)20(27-4)16(10-12)26-3/h9-10,18,22H,6-8H2,1-5H3 methyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate CC1=C(C(C2=C(N1)CCCC2=O)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)OC 2.300 1015643;1015646;2848166 COCONUT:(CNP0350731);SUPERNATURAL:(SN0272830);PUBCHEM:(1015643 1015646 2848166) 3145730 388.174 668 11.138 731131843369247921 731117893294387538 8323 +1 1 0.036 0.036 -440.811 1.000 0.980 58.547 C31H34N2O7 [M + H]+ C31H35N2O7+ BQFZEDGXSYOUAW InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35) Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 5.300 17040149;4712598 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(17040149 4712598) 67108866 547.244 668 11.139 731131870447674687 731117893332136278 8324 +1 1 0.590 0.590 -161.391 1.000 1.000 133.341 C20H30N2O3 [M + H]+ C20H31N2O3+ KFQLDJVJXAXURM InChI=1S/C20H30N2O3/c1-5-21(6-2)11-12-22(14-16(3)4)20(23)10-8-17-7-9-18-19(13-17)25-15-24-18/h7-10,13,16H,5-6,11-12,14-15H2,1-4H3 (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide CCN(CC)CCN(CC(C)C)C(=O)C=CC1=CC2=C(C=C1)OCO2 3.658 52631032;75887384 PUBCHEM:(52631032 75887384) 2 347.233 668 11.139 731131647373614987 731117893369885018 8325 +1 1 0.049 0.054 -685.941 1.000 0.453 24.926 C33H40N2O9 [M + H]+ C33H41N2O9+ QEVHRUUCFGRFIF InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 Apoplon COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.000 17750878;124541348;124576370;58985489;6603982;6604180;5326170;135243231;154497347;23616051;137705835;7568349;124080920;162945063;162945064;162945065;6419447;5701996;16757727;16758125;89901888;3001491;3084266;99722154;129010370;71751998;131708723;11039341;11498122;70023484;70324495;92852040;5052;5770;191498;12313223;12313224;12313228;122173193;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;49827059;18528817;143770515 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014351 HMDB0249385);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5770 5052);SUPERNATURAL:(SN0303503);HSDB:(50-55-5);MESH:(5052 5770);PUBCHEM:(17750878 124541348 124576370 58985489 6603982 6604180 5326170 135243231 154497347 23616051 137705835 7568349 124080920 162945063 162945064 162945065 6419447 5701996 16757727 16758125 89901888 3001491 3084266 99722154 129010370 71751998 131708723 11039341 11498122 70023484 70324495 92852040 5052 5770 191498 12313223 12313224 12313228 122173193 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 49827059 18528817 143770515);GNPS:(CCMSLIB00004680049);COCONUT:(CNP0215502);NORMAN:(NS00000355 NS00087114);METACYC:(CPD-21281);CHEBI:(28487 92652 91839 94619);KEGG:(C06539);DSSTox:(DTXSID30925499 DTXSID50858952 DTXSID7021237 DTXSID70937718 DTXSID80858364);LOTUS:(Q27164362 Q407841);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QEVHRUUCFGRFIF-UHFFFAOYSA-N) 137832438654 609.282 668 11.141 731131751019061637 731117893407633758 8326 +1 1 0.063 0.063 -126.737 1.000 0.500 281.567 C13H16O4 [M + H]+ C13H17O4+ QQBPQQBBGKYMIL InChI=1S/C13H16O4/c1-13(2)6-5-8-7-9(14)11(15-3)12(16-4)10(8)17-13/h5-7,14H,1-4H3 7,8-dimethoxy-2,2-dimethyl-2H-chromen-6-ol CC1(C=CC2=CC(=C(C(=C2O1)OC)OC)O)C 2.400 86146315 COCONUT:(CNP0198489);SUPERNATURAL:(SN0312138);PUBCHEM:(86146315);LOTUS:(Q105225726) 271581186 237.112 668 11.141 731131757012722086 731117893449576802 8327 +1 1 0.580 0.580 -100.234 1.000 1.000 209.265 C14H12O3 [M + H]+ C14H13O3+ SBTGELISUZXRHG InChI=1S/C14H12O3/c1-9-2-4-11(14(9)15)6-10-3-5-12-13(7-10)17-8-16-12/h3,5-7H,1-2,4,8H2 (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-methylidenecyclopentan-1-one C=C1CCC(=CC2=CC3=C(C=C2)OCO3)C1=O 2.800 67064605;67064606 PUBCHEM:(67064605 67064606) 2 229.086 669 11.143 731131752407376283 731117893491519846 8328 +1 1 0.123 0.123 -230.800 1.000 0.924 46.971 C22H21NO3 [M + H]+ C22H22NO3+ RSQYELYCMWTOGL InChI=1S/C22H21NO3/c1-17(14-18-6-3-2-4-7-18)10-13-22(26)23-20-9-5-8-19(15-20)11-12-21(25)16-24/h2-15,24H,16H2,1H3,(H,23,26) (2E,4E)-N-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]-4-methyl-5-phenylpenta-2,4-dienamide CC(=CC1=CC=CC=C1)C=CC(=O)NC2=CC=CC(=C2)C=CC(=O)CO 3.900 58248667 PUBCHEM:(58248667) 2 348.160 669 11.144 731131647981789090 731117893541851498 8329 +1 1 0.990 0.991 -8.678 1.000 0.982 53.041 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 669 11.146 731131649852448685 731117893583794542 8330 +1 1 0.979 0.979 -57.294 1.000 1.000 194.982 C20H23NO3 [M + H]+ C20H24NO3+ XWQSYLYFCJTIEL InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2 9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.000 50994144;129858538;73155234;131752410;11964516 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0177296);HMDB:(HMDB0038644);CHEBI:(70088 70098);SUPERNATURAL:(SN0442088);FooDB:(FDB018039);PUBCHEM:(50994144 129858538 73155234 131752410 11964516);DSSTox:(DTXSID701141373);LOTUS:(Q27138437 Q105343734);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 326.176 669 11.149 731131802592224068 731117893638320498 8331 +1 1 0.368 0.368 -169.309 1.000 1.000 115.293 C34H38N2O6 [M + H]+ C34H39N2O6+ WXSSVJXPONXCFP InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2 Dipiperamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.800 85117276;10348020 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0226335);HMDB:(HMDB0039456);SUPERNATURAL:(SN0422849);FooDB:(FDB019057);PUBCHEM:(85117276 10348020);LOTUS:(Q105314902 Q105314903 Q105314901);PUBCHEMANNOTATIONDRUG:(null) 858783754 571.281 669 11.154 731131702356746345 731117893722206586 8333 +1 1 0.005 0.005 -343.337 0.894 0.894 10.482 C15H24FNO4 [M + Na]+ C15H24FNNaO4+ ONXPBIOKSOTPDF InChI=1S/C15H24FNO4/c1-5-13(16)12(14(18)7-17)6-10(2)19-8-11-9-20-15(3,4)21-11/h5-6,11,14,18H,1,7-9,17H2,2-4H3 1-Amino-3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]-4-fluorohexa-3,5-dien-2-ol CC(=CC(=C(C=C)F)C(CN)O)OCC1COC(O1)(C)C 1.100 123414931 PUBCHEM:(123414931) 2 324.158 669 11.154 731131762826027491 731117893676069238 8332 +1 1 0.091 0.184 -283.056 1.000 1.000 154.339 C18H16ClN3O3 [M + H]+ C18H17ClN3O3+ DFLDGRIOMRLFMI InChI=1S/C18H16ClN3O3/c1-2-11-25-16-10-6-3-7-13(16)12-20-22-18(24)17(23)21-15-9-5-4-8-14(15)19/h2-10,12H,1,11H2,(H,21,23)(H,22,24) 2-(2-(2-(Allyloxy)benzylidene)hydrazino)-N-(2-chlorophenyl)-2-oxoacetamide C=CCOC1=CC=CC=C1C=NNC(=O)C(=O)NC2=CC=CC=C2Cl 3.700 75088045;92218042;45055122 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(75088045 92218042 45055122) 67108866 358.095 669 11.154 731131697201946685 731117893793509758 8334 +1 1 0.044 0.044 -391.211 0.996 0.996 87.665 C20H19NO6S [M + H]+ C20H20NO6S+ XTWXTTZLOJBEDT InChI=1S/C20H19NO6S/c22-19(23)18-12-28(25,26)10-9-21(18)20(24)27-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18H,9-12H2,(H,22,23) (3R)-4-(9H-Fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid C1CS(=O)(=O)CC(N1C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O 2.000 137698919;132308432 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(137698919 132308432) 67108866 402.101 669 11.156 731131827070182445 731117893873201542 8337 +1 2 0.023 0.023 -342.367 0.347 0.000 57.776 C15H26N2O3 [M + Na]+ C15H26N2NaO3+ RYPHFFFUDQDRHY InChI=1S/C15H26N2O3/c1-2-3-9-12-16-15(20)17-13-10-7-5-4-6-8-11-14(18)19/h2-3,5,7-13H2,1H3,(H,18,19)(H2,16,17,20) 9-(3-n-Pentylureido)non-4-ynoic acid CCCCCNC(=O)NCCCCC#CCCC(=O)O 2.400 44235634 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44235634);PUBMED:(null) 16777282 305.184 669 11.157 731131658769539014 731117893910950282 8338 +1 1 0.081 0.081 -240.939 0.999 0.927 6.513 C15H21NO [M + Na]+ C15H21NNaO+ SOYVHSZVPQHVOP InChI=1S/C15H21NO/c1-13(12-16-10-6-3-7-11-16)15(17)14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3 2-Methyl-1-phenyl-3-(1-piperidinyl)-1-propanone CC(CN1CCCCC1)C(=O)C2=CC=CC=C2 3.000 6938901;6938902;88012776;759824;759827;90769 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6938901 6938902 88012776 759824 759827 90769);DSSTox:(DTXSID00874708) 137506062338 254.152 669 11.157 731131659235106767 731117893986447762 8340 +1 1 -Infinity -Infinity -96.507 1.000 1.000 53.152 C12H34N10 [M + H]+ C12H35N10+ JLSASVFBAALXFV InChI=1S/C12H34N10/c1-9-10(2)20-16-6-14-8-18-22-12(4)11(3)21-17-7-13-5-15-19-9/h9-22H,5-8H2,1-4H3 CC1C(NNCNCNNC(C(NNCNCNN1)C)C)C -1.400 129731696 PUBCHEM:(129731696) 2 319.304 670 11.158 731131659398684628 731117894032585110 8341 +1 1 0.107 0.107 -95.077 0.996 0.991 12.115 C15H26O6 [M + Na]+ C15H26NaO6+ REAAUFDFYPKMIR InChI=1S/C15H26O6/c1-9(2)13(16)19-7-12(21-15(18)11(5)6)8-20-14(17)10(3)4/h9-12H,7-8H2,1-6H3 Glycerol triisobutyrate CC(C)C(=O)OCC(COC(=O)C(C)C)OC(=O)C(C)C 2.715 84332 NORMAN:(NS00053909);PUBCHEM:(84332);DSSTox:(DTXSID90931697) 137439215618 325.161 670 11.158 731131661411950561 731117894066139546 8342 +1 1 0.805 0.923 -44.544 1.000 1.000 158.054 C18H23NO3 [M + H]+ C18H24NO3+ MRUXVACSRPRMSN InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20) 7-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide CC(C)CNC(=O)C=CCCC=CC1=CC2=C(C=C1)OCO2 4.020 15596445;73198836 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0401321);HMDB:(HMDB0032654);CHEBI:(141546);SUPERNATURAL:(SN0233708);FooDB:(FDB010604);PUBCHEM:(15596445 73198836);DSSTox:(DTXSID901318594);LOTUS:(Q76506752);PUBCHEMANNOTATIONDRUG:(null) 138297737258 302.176 670 11.159 731131664842891255 731117894112276894 8343 +1 1 0.219 0.420 -119.883 1.000 1.000 242.836 C15H21NO [M + H]+ C15H22NO+ GHUHXBRSGNJMFC InChI=1S/C15H21NO/c1-3-14(16-9-4-5-10-16)15(17)13-8-6-7-12(2)11-13/h6-8,11,14H,3-5,9-10H2,1-2H3 (2S)-1-(3-methylphenyl)-2-pyrrolidin-1-ylbutan-1-one CCC(C(=O)C1=CC=CC(=C1)C)N2CCCC2 3.500 124523334;124523335;91704995 NORMAN:(NS00017988);PUBCHEM:(124523334 124523335 91704995) 262146 232.170 670 11.159 731131668349329421 731117894191968678 8345 +1 1 0.610 0.700 -119.511 1.000 0.999 157.653 C18H21NO3 [M + H]+ C18H22NO3+ RUXALYXWBMBHLF InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,6-dien-1-one C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 3.777 129858384;85321823;131752413;10935441 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217724);HMDB:(HMDB0038647);SUPERNATURAL:(SN0335920);FooDB:(FDB018042);PUBCHEM:(129858384 85321823 131752413 10935441);DSSTox:(DTXSID901152754);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138029301834 300.160 670 11.160 731131689270517799 731117894271660458 8346 +1 1 0.398 0.398 -92.579 1.000 1.000 191.607 C13H14O4 [M + H]+ C13H15O4+ GWDGQVIIGRTNHC InChI=1S/C13H14O4/c1-16-11-8-10(6-4-3-5-7-14)9-12(17-2)13(11)15/h3-9,15H,1-2H3 (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienal COC1=CC(=CC(=C1O)OC)C=CC=CC=O 2.000 12514231 PUBCHEM:(12514231) 2 235.097 670 11.162 731131673772564497 731117894309409198 8348 +1 1 0.164 0.164 -95.583 1.000 1.000 230.369 C23H28O7 [M + H]+ C23H29O7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 417.191 670 11.162 731131699055829064 731117894351352242 8349 +1 1 0.731 0.731 -168.108 1.000 0.999 49.759 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.123 670 11.164 731131699638837331 731117894426849722 8351 +1 1 0.038 0.038 -553.851 0.585 0.070 78.820 C20H17NO7S [M + H]+ C20H18NO7S+ WJGDJAJWMMMYSV InChI=1S/C20H17NO7S/c22-16-8-14-15(19(24)13-6-2-1-5-12(13)18(14)23)9-17(16)29(27,28)21-7-3-4-11(10-21)20(25)26/h1-2,5-6,8-9,11,22H,3-4,7,10H2,(H,25,26) (3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid C1CC(CN(C1)S(=O)(=O)C2=C(C=C3C(=C2)C(=O)C4=CC=CC=C4C3=O)O)C(=O)O 2.200 162678537 PUBCHEMANNOTATIONBIO;PUBCHEM:(162678537) 16777218 416.081 670 11.164 731131773936738909 731117894389100982 8350 +1 1 0.379 0.379 -171.853 1.000 1.000 64.753 C21H28N2O3 [M + H]+ C21H29N2O3+ SPPHITZOQRERGN InChI=1S/C21H28N2O3/c24-21(8-6-16-5-7-19-20(13-16)26-15-25-19)22-14-17-9-11-23(12-10-17)18-3-1-2-4-18/h5-8,13,17-18H,1-4,9-12,14-15H2,(H,22,24) (E)-3-(benzo[d][1,3]dioxol-5-yl)-N-((1-cyclopentylpiperidin-4-yl)methyl)acrylamide C1CCC(C1)N2CCC(CC2)CNC(=O)C=CC3=CC4=C(C=C3)OCO4 3.778 49751105 PUBCHEM:(49751105) 2 357.217 670 11.164 731131704973992060 731117894464598462 8352 +1 1 0.946 0.946 -98.940 1.000 0.000 73.828 C20H23NO3 [M + Na]+ C20H23NNaO3+ XWQSYLYFCJTIEL InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2 9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.000 50994144;129858538;73155234;131752410;11964516 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0177296);HMDB:(HMDB0038644);CHEBI:(70088 70098);SUPERNATURAL:(SN0442088);FooDB:(FDB018039);PUBCHEM:(50994144 129858538 73155234 131752410 11964516);DSSTox:(DTXSID701141373);LOTUS:(Q27138437 Q105343734);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 348.158 670 11.164 731131711491940521 731117894502347202 8353 +1 1 0.071 0.071 -119.782 1.000 1.000 194.442 C13H16O2 [M + H]+ C13H17O2+ WPHGBTOENKUAQH InChI=1S/C13H16O2/c1-3-5-6-7-8-9-10-12-13(15-14)11-4-2/h4,10,12-14H,2-3,5,11H2,1H3 trideca-1,5-dien-7,9-diyne-4-peroxol CCCC#CC#CC=CC(CC=C)OO 3.400 162932057;162932058 COCONUT:(CNP0202074);SUPERNATURAL:(SN0416360);PUBCHEM:(162932057 162932058);LOTUS:(Q105309909) 271581186 205.123 670 11.165 731131706668490887 731117894544290246 8354 +1 1 0.003 0.003 -225.174 1.000 1.000 115.428 C12H15O3 [M]+ C12H16O3+ MYWPPWSBEZRAQI InChI=1S/C12H15O3/c1-6-9-7(2)8(3)11(14-4)12(15-5)10(9)13/h1,6,8H,2-5H3 CC1C(=C(C(=O)C(=C1OC)OC)C=[CH])C 2.000 59805269 PUBCHEM:(59805269) 2 208.110 670 11.166 731131703220772980 731117894577844682 8355 +1 1 0.112 0.112 -170.156 1.000 1.000 180.945 C22H28O6 [M + H]+ C22H29O6+ INGQOQQCQKLKSZ InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3 4-{2-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]propyl}-2,6-dimethoxyphenol CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC 4.800 101173826;163188160;163195114;162900785;162900786 COCONUT:(CNP0168813);SUPERNATURAL:(SN0150136);PUBCHEM:(101173826 163188160 163195114 162900785 162900786);LOTUS:(Q105116191 Q105116193) 271581186 389.196 670 11.166 731131759277646263 731117894695285198 8356 +1 1 0.181 0.209 -109.584 1.000 1.000 298.879 C11H14O4 [M + H]+ C11H15O4+ DFUGWNKUOJIKNF InChI=1S/C11H14O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h4-6,8,12-13H,1H2,2-3H3 4-(1-hydroxyprop-2-en-1-yl)-2,6-dimethoxyphenol COC1=CC(=CC(=C1O)OC)C(C=C)O 1.500 162818189;92001001 COCONUT:(CNP0076072);SUPERNATURAL:(SN0064581);PUBCHEM:(162818189 92001001) 3145730 211.097 670 11.166 731135868848346756 731117894774976982 8360 +1 1 0.017 0.017 -362.904 0.546 0.959 45.275 C27H27N5O3 [M + Na]+ C27H27N5NaO3+ JHJNPOSPVGRIAN InChI=1S/C27H27N5O3/c1-17-10-21(14-28-13-17)27(33)31-22-7-5-6-19(11-22)18(2)30-26-16-29-15-23(32-26)20-8-9-24(34-3)25(12-20)35-4/h5-16,18H,1-4H3,(H,30,32)(H,31,33) N-[3-[1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide CC1=CC(=CN=C1)C(=O)NC2=CC=CC(=C2)C(C)NC3=NC(=CN=C3)C4=CC(=C(C=C4)OC)OC 3.700 134463785;91663352;123405421 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(134463785 91663352 123405421);PUBCHEMANNOTATIONDRUG:(null) 117440514 492.200 670 11.167 731131710812463259 731117894812725722 8361 +1 1 0.018 0.018 -139.096 0.627 0.638 33.696 C12H21N7OS [M + K]+ C12H21KN7OS+ JGVFXKDBLTVTIG InChI=1S/C12H21N7OS/c1-4-5-13-6-7-19-12(15-17-18-19)21-8-10-14-11(9(2)3)20-16-10/h9,13H,4-8H2,1-3H3 N-[2-[5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]tetrazol-1-yl]ethyl]propan-1-amine CCCNCCN1C(=NN=N1)SCC2=NOC(=N2)C(C)C 1.700 65933281 PUBCHEM:(65933281) 2 350.116 670 11.167 731131713974968540 731117894854668766 8362 +1 1 0.289 0.289 -167.153 0.458 0.075 72.354 C24H38N12O12 [M + K]+ C24H38KN12O12+ FNXWJUDNNRSVOX InChI=1S/C24H38N12O12/c25-3-14(38)27-5-16(40)29-7-18(42)31-9-20(44)33-11-22(46)35-13-24(48)36-12-23(47)34-10-21(45)32-8-19(43)30-6-17(41)28-4-15(39)26-1-2-37/h2H,1,3-13,25H2,(H,26,39)(H,27,38)(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)(H,34,47)(H,35,46)(H,36,48) 2-amino-N-{[({[({[({[({[({[({[(2-oxoethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}ethanimidic acid C(C=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN -8.400 163051010 COCONUT:(CNP0334608);SUPERNATURAL:(SN0090814);PUBCHEM:(163051010) 3145730 725.237 670 11.167 731132389996114819 731117894905000418 8363 +1 1 0.031 0.031 -456.482 0.998 0.000 92.300 C14H25N5O2S [M + H]+ C14H26N5O2S+ WDEVTYTUQHLYHJ InChI=1S/C14H25N5O2S/c1-3-19(11-7-4-5-8-12(11)20)13(21)9-6-10-22-14-15-16-17-18(14)2/h11-12,20H,3-10H2,1-2H3 N-Ethyl-N-(2-hydroxycyclohexyl)-4-((1-methyl-1H-tetrazol-5-yl)thio)butanamide CCN(C1CCCCC1O)C(=O)CCCSC2=NN=NN2C 1.200 3062257 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3062257);DSSTox:(DTXSID501001262) 137506062338 328.182 670 11.167 731131776121971315 731117894942749158 8364 +1 1 0.133 0.133 -155.067 1.000 1.000 238.313 C21H22O6 [M + H]+ C21H23O6+ ALMMZKOPVITQNK InChI=1S/C21H22O6/c1-12-15-7-13(5-4-6-22)8-16(23-2)20(15)27-19(12)14-9-17(24-3)21-18(10-14)25-11-26-21/h4-5,7-10,12,19,22H,6,11H2,1-3H3 Fragransol D CC1C(OC2=C1C=C(C=C2OC)C=CCO)C3=CC4=C(C(=C3)OC)OCO4 3.300 14018337;14018338;162967984;72726276 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0239451);HMDB:(HMDB0030439);CHEBI:(175759);SUPERNATURAL:(SN0008777);FooDB:(FDB002303);PUBCHEM:(14018337 14018338 162967984 72726276);DSSTox:(DTXSID001107938);LOTUS:(Q104914208);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(ALMMZKOPVITQNK-UHFFFAOYSA-N) 138297737274 371.149 670 11.168 731131787488535256 731117894984692202 8365 +1 1 0.024 0.024 -356.517 1.000 0.993 81.938 C39H44N2O6 [M + H]+ C39H45N2O6+ GMAJRXOYQVZSRJ InChI=1S/C39H45N2O6/c1-40-16-14-26-21-33(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-39-37-27(22-36(44-6)38(39)45-7)15-17-41(2,3)31(37)19-25-10-13-32(42-4)34(20-25)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1 Dimethyltubocurarine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC 6.700 24892848 BloodExposome:(24892848);MESH:(24892848);PUBCHEM:(24892848);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 37748806 637.328 670 11.169 731131728634061075 731117895022440942 8366 +1 1 0.103 0.103 -442.336 1.000 0.997 61.464 C26H31NO7 [M + H]+ C26H32NO7+ GRGBRUWUFWKXFY InChI=1S/C26H31NO7/c1-6-33-21-14-17(7-9-19(21)28)23-22(25(30)26(31)27(23)11-12-32-5)24(29)18-8-10-20(16(4)13-18)34-15(2)3/h7-10,13-15,23,28-29H,6,11-12H2,1-5H3 (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCOC)O 3.900 4463484;16429254;6116642;40928094;40928095;98346037;98346039 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4463484 16429254 6116642 40928094 40928095 98346037 98346039) 67108866 470.218 670 11.169 731131828991173689 731117895068578290 8367 +1 2 0.160 0.160 -211.297 0.011 0.010 42.808 C21H42N6O11 [M + Na]+ C21H42N6NaO11+ IBLOPEHFKHWIOR InChI=1S/C21H42N6O11/c22-2-1-8(28)19(34)27-7-3-6(25)17(37-20-11(26)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-24)36-21/h6-18,20-21,28-33H,1-5,22-26H2,(H,27,34) Aminodeoxybutyrosin A C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CN)O)O)OC3C(C(C(C(O3)CN)O)O)N)N -7.500 118563877;206425 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(118563877 206425);DSSTox:(DTXSID60964452) 137506062338 577.282 670 11.169 731131726645960969 731117895106327030 8368 +1 2 0.065 0.065 -131.843 0.011 0.128 35.720 C17H39NO2SSi [M + H]+ C17H40NO2SSi+ ZXKQSSCOUWQHBR InChI=1S/C17H39NO2SSi/c1-14(2,3)21(19)18-16(7,8)13-17(9,10)20-22(11,12)15(4,5)6/h18H,13H2,1-12H3 N-[4-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpentan-2-yl]-2-methylpropane-2-sulfinamide CC(C)(C)[Si](C)(C)OC(C)(C)CC(C)(C)NS(=O)C(C)(C)C 4.753 123856019 PUBCHEM:(123856019) 2 350.255 670 11.169 731131717477212392 731117895152464378 8369 +1 1 0.562 0.695 -87.105 1.000 1.000 266.423 C11H12O4 [M + H]+ C11H13O4+ CDICDSOGTRCHMG InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 Sinapaldehyde COC1=CC(=CC(=C1O)OC)C=CC=O 1.400 16109953;5280802;5352903;153710440;10987510;119216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258301);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280802);SUPERNATURAL:(SN0042630 SN0042631);MESH:(5280802);FooDB:(FDB001515);PUBCHEM:(16109953 5280802 5352903 153710440 10987510 119216);COCONUT:(CNP0165715);METACYC:(SINAPALDEHYDE);PLANTCYC:(SINAPALDEHYDE);CHEBI:(27949);KEGG:(C05610);DSSTox:(DTXSID10863340 DTXSID201016569 DTXSID901233504);LOTUS:(Q63392287 Q2288772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CDICDSOGTRCHMG-UHFFFAOYSA-N) 138503391614 209.081 670 11.169 731131722141278451 731117895198601726 8370 +1 1 0.027 0.027 -333.710 1.000 1.000 118.673 C13H23NOS [M + H]+ C13H24NOS+ TVTNMVAKEWSKDL InChI=1S/C13H23NOS/c1-13(2)10-14(8-9-16-13)7-6-11-4-3-5-12(11)15/h11H,3-10H2,1-2H3 2-[2-(2,2-Dimethylthiomorpholin-4-yl)ethyl]cyclopentan-1-one CC1(CN(CCS1)CCC2CCCC2=O)C 1.900 116405671 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(116405671) 67108866 242.158 670 11.169 731131723147911422 731117895240544770 8371 +1 1 0.034 0.034 -383.625 0.962 0.891 180.499 C18H19N5O3 [M + Na]+ C18H19N5NaO3+ CERQGBCTFLADNT InChI=1S/C18H19N5O3/c1-2-20-17(24)13(12-19)11-14-16(22-7-9-26-10-8-22)21-15-5-3-4-6-23(15)18(14)25/h3-6,11H,2,7-10H2,1H3,(H,20,24) 2-cyano-N-ethyl-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide CCNC(=O)C(=CC1=C(N=C2C=CC=CN2C1=O)N3CCOCC3)C#N 0.100 1536216;1536217 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(1536216 1536217);PUBMED 67108930 376.139 670 11.170 731131771881529893 731117895286682118 8372 +1 1 -Infinity -Infinity -670.242 1.000 0.965 127.262 C19H20NO3 [M + H]+ C19H21NO3+ KCUJBHMZHWKZKC InChI=1S/C19H20NO3/c1-18(2)11-12(19(3,4)20(18)23)9-10-15-16(21)13-7-5-6-8-14(13)17(15)22/h5-8,10-11H,9H2,1-4H3 [2,2,5,5-Tetramethyl-3-[2-(1,3-dioxoindan-2-ylidene)ethyl]-1H-pyrrole-1-yloxy]radical CC1(C=C(C(N1[O])(C)C)CC=C2C(=O)C3=CC=CC=C3C2=O)C 2.600 101232920 PUBCHEM:(101232920) 2 311.152 670 11.170 731131735785349429 731117895408316946 8375 +1 3 0.038 0.038 -368.084 0.156 0.152 48.142 C14H24N2O8 [M + H]+ C14H25N2O8+ YGDVXSDNEFDTGV InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24) 1,6-Diaminohexane-N,N,N',N'-tetraacetic acid C(CCCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O -4.500 40481396;148547487;74209 NORMAN:(NS00047669);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(74209);MESH:(74209);PUBCHEM:(40481396 148547487 74209);DSSTox:(DTXSID00936810);PUBMED 137510518854 349.161 670 11.170 731131837950207070 731117895324430858 8373 +1 1 0.038 0.038 -272.320 0.979 0.008 123.858 C21H17N3O4 [M + K]+ C21H17KN3O4+ CIGGFRPDPSLZAT InChI=1S/C21H17N3O4/c1-14-5-2-3-6-17(14)27-13-19-23-20(24-28-19)15-8-10-16(11-9-15)22-21(25)18-7-4-12-26-18/h2-12H,13H2,1H3,(H,22,25) N-(4-{5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}phenyl)-2-furamide CC1=CC=CC=C1OCC2=NC(=NO2)C3=CC=C(C=C3)NC(=O)C4=CC=CO4 3.900 3238276 CHEBI:(108296);PUBCHEM:(3238276);PUBMED 98 414.085 670 11.170 731131847517414622 731117895366373902 8374 +1 1 0.057 0.057 -197.982 1.000 1.000 174.710 C19H21NO4 [M + H]+ C19H22NO4+ DBCCJHKLQVJSJK InChI=1S/C19H21NO4/c1-2-11-22-13-16-7-9-20(10-8-16)19(21)6-4-15-3-5-17-18(12-15)24-14-23-17/h1,3-6,12,16H,7-11,13-14H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(prop-2-ynoxymethyl)piperidin-1-yl]prop-2-en-1-one C#CCOCC1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.909 49735504 PUBCHEM:(49735504) 2 328.155 670 11.170 731131762687615448 731117895488008730 8377 +1 1 0.232 0.232 -101.724 1.000 0.990 63.527 C14H10O3 [M + H]+ C14H11O3+ IUUKYTCQAFDOQB InChI=1S/C14H10O3/c15-8-11-3-1-2-4-12(11)10-5-6-13-14(7-10)17-9-16-13/h1-8H,9H2 2-(1,3-Benzodioxole-5-yl)benzaldehyde C1OC2=C(O1)C=C(C=C2)C3=CC=CC=C3C=O 2.800 101571010 PUBCHEM:(101571010) 2 227.071 670 11.171 731131737265938752 731117895534146078 8378 +1 1 0.564 0.564 -79.600 1.000 1.000 237.498 C22H24O7 [M + H]+ C22H25O7+ ISBKEYQPAWAMRF InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3 4-methoxy-6-[5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C 4.100 74317763;162852256;162852257;641713;24796714 COCONUT:(CNP0114716);CHEBI:(69323);SUPERNATURAL:(SN0153839);PUBCHEM:(74317763 162852256 162852257 641713 24796714);LOTUS:(Q105119373 Q27137665 Q105119374);PUBMED:(null) 271581282 401.160 670 11.171 731131782069494428 731117895618032166 8380 +1 1 0.056 0.056 -307.545 1.000 1.000 125.535 C20H21NO5 [M + H]+ C20H22NO5+ RLWJIETUBNSFMD InChI=1S/C20H21NO5/c1-23-16-6-3-14(11-18(16)24-2)5-8-20(22)21-10-9-15-4-7-17-19(12-15)26-13-25-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22) N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC3=C(C=C2)OCO3)OC 3.531 54273630;18159637 COCONUT:(CNP0254343);SUPERNATURAL:(SN0328963);PUBCHEM:(54273630 18159637);LOTUS:(Q105240567);PUBCHEMANNOTATIONFOOD:(null) 405798914 356.150 670 11.171 731131772372263483 731117895743861298 8383 +1 1 0.998 0.998 -22.616 1.000 1.000 100.738 C19H21NO3 [M + H]+ C19H22NO3+ DLKOUKNODPCIHZ InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.829 101878852;10244953;91274708 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0136210);HMDB:(HMDB0034371);CHEBI:(193552);SUPERNATURAL:(SN0068898);FooDB:(FDB012745);PUBCHEM:(101878852 10244953 91274708);DSSTox:(DTXSID801318315);LOTUS:(Q104984412 Q76415328 Q114780500);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 312.160 670 11.172 731131784032428711 731117895789998646 8384 +1 1 0.125 0.234 -352.428 1.000 1.000 133.398 C19H21NO6 [M + H]+ C19H22NO6+ OWEDAMDWUSCDJX InChI=1S/C19H21NO6/c1-11-12(2)19(24)26-16-9-14(3-4-15(11)16)25-10-17(21)20-7-5-13(6-8-20)18(22)23/h3-4,9,13H,5-8,10H2,1-2H3,(H,22,23) 1-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)N3CCC(CC3)C(=O)O)C 1.700 1771401;1771402 COCONUT:(CNP0305546);SUPERNATURAL:(SN0276802);PUBCHEM:(1771401 1771402);GNPS:(CCMSLIB00000079429);PUBMED:(null) 3149890 360.144 670 11.172 731131781780087441 731117895869690430 8386 +1 3 0.100 0.100 -176.791 0.135 0.007 32.204 C23H28O7 [M + Na]+ C23H28NaO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 439.173 670 11.172 731131763190931953 731117895982936650 8389 +1 1 0.028 0.028 -149.123 1.000 1.000 78.634 C14H16O4 [M + H]+ C14H17O4+ UXBCAWHJMZPSBQ InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18) Mycorradicin CC(=CC=CC=C(C)C=CC(=O)O)C=CC(=O)O 3.400 161217451;6444309;197689 COCONUT:(CNP0190192);HMDB:(HMDB0302033);TeroMol:(TKC023696);METACYC:(CPD-21245);CHEBI:(181403);SUPERNATURAL:(SN0382411);KEGG:(C20426);MESH:(6444309);FooDB:(FDB001772);PUBCHEM:(161217451 6444309 197689);DSSTox:(DTXSID301166030);PUBMED:(null);KNAPSACK:(UXBCAWHJMZPSBQ-UHFFFAOYSA-N) 137987361150 249.112 670 11.172 731131793792574214 731117895945187910 8388 +1 1 0.014 0.014 -353.562 0.880 0.000 68.819 C16H24N2O3 [M + Na]+ C16H24N2NaO3+ NRLYXUSZNSYAJC InChI=1S/C16H24N2O3/c1-12(2)8-9-17-15(19)16(20)18-10-11-21-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,17,19)(H,18,20) N-(3-methylbutyl)-N'-[2-(4-methylphenoxy)ethyl]ethanediamide CC1=CC=C(C=C1)OCCNC(=O)C(=O)NCCC(C)C 3.000 3127042 COCONUT:(CNP0181552);SUPERNATURAL:(SN0253288);PUBCHEM:(3127042) 3145730 315.169 670 11.173 731131772187714101 731117896020685390 8390 +1 1 0.079 0.079 -226.929 1.000 1.000 74.177 C21H20O8 [M + H]+ C21H21O8+ JGGWNGRBXJWAOC InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3 A-Peltatin COC1=CC(=CC(=C1O)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O 2.600 118701066;6713246;6957517;6958640;7271969;162916754;500180;989156;92129;377769;461958;11860863 COCONUT:(CNP0186038);NORMAN:(NS00094675);CHEBI:(182204 10324);SUPERNATURAL:(SN0164660);KEGG:(C10729);MESH:(92129);PUBCHEM:(118701066 6713246 6957517 6958640 7271969 162916754 500180 989156 92129 377769 461958 11860863);DSSTox:(DTXSID30205349 DTXSID401103071);LOTUS:(Q27108616 Q105127355);GNPS:(CCMSLIB00000845722 CCMSLIB00000845720);PUBMED;KNAPSACK:(JGGWNGRBXJWAOC-UHFFFAOYSA-N) 137710801270 401.124 670 11.174 731131811064718211 731117896096182870 8392 +1 1 0.019 0.019 -380.728 0.985 0.994 74.041 C31H43N7O7 [M + H]+ C31H44N7O7+ ATDPOALIULDUOJ InChI=1S/C31H43N7O7/c1-18(2)15-22(26(39)35-23(28(41)42)16-19-9-5-3-6-10-19)34-27(40)25(21-13-14-33-30(32)36-21)38-31(45)37-24(29(43)44)17-20-11-7-4-8-12-20/h3,5-7,9-12,18,21-25H,4,8,13-17H2,1-2H3,(H,34,40)(H,35,39)(H,41,42)(H,43,44)(H3,32,33,36)(H2,37,38,45) (2S)-2-[[(1S)-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CCCC=C3)C(=O)O 1.600 60202171 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(60202171) 16777218 626.331 670 11.175 731131818442499034 731117896133931610 8393 +1 4 0.237 0.237 -297.305 0.040 0.074 14.175 C36H52O13 [M + H]+ C36H53O13+ SANIPSLLLIEJOB InChI=1S/C36H52O13/c1-17-26(39)31(49-32-29(42)28(41)27(40)24(15-37)48-32)30(43)33(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3 Scillaren A CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O 0.300 58627302;6713045;125113096;125113097;125113098;125113099;59749979;222156;91372620;3826744 COCONUT:(CNP0132901);SUPERNATURAL:(SN0340214);PUBCHEM:(58627302 6713045 125113096 125113097 125113098 125113099 59749979 222156 91372620 3826744);DSSTox:(DTXSID00924676);LOTUS:(Q105248979);PUBMED 137710534722 693.351 670 11.175 731131772934300231 731117896184263262 8394 +1 1 0.014 0.038 -480.539 1.000 1.000 183.694 C25H31NO7 [M + H]+ C25H32NO7+ CURZPSVPHCAUTE InChI=1S/C25H31NO7/c1-7-15(4)23(28)20-12-21(33-17(6)27)26-11-10-19(22(20)26)14-32-25(30)18(9-3)13-31-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3 3-{[3-(acetyloxy)-1-(2-methylbut-2-enoyl)-2,3-dihydro-1H-pyrrolizin-7-yl]methoxy}-2-ethylidene-3-oxopropyl 2-methylbut-2-enoate CC=C(C)C(=O)C1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C(=CC)C)OC(=O)C 3.000 162852504;162852505 COCONUT:(CNP0114989);SUPERNATURAL:(SN0056102);PUBCHEM:(162852504 162852505);LOTUS:(Q111239003) 271581186 458.218 671 11.175 731131840005416091 731117896226206306 8395 +1 1 0.778 0.812 -11.774 1.000 1.000 107.203 C18H39NO3 [M + H]+ C18H40NO3+ AERBNCYCJBRYDG InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3 Phytosphingosine CCCCCCCCCCCCCCC(C(C(CO)N)O)O 4.600 15971470;129630743;58312003;100977523;56927898;89371037;153708995;131698681;11099168;11290089;10892490;10892491;10936149;123143330;122121;248575;12314234;11544231;11688287;71357922 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0004610 HMDB0304183);MiMeDB:(MMDBc0000605 MMDBc0054955);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(122121);LIPIDMAPS:(LMSP01030001);SUPERNATURAL:(SN0003610);MESH:(122121 10892491 11099168 11544231);FooDB:(FDB023381 FDB030507);PUBCHEM:(15971470 129630743 58312003 100977523 56927898 89371037 153708995 131698681 11099168 11290089 10892490 10892491 10936149 123143330 122121 248575 12314234 11544231 11688287 71357922);COCONUT:(CNP0274802);NORMAN:(NS00009822 NS00076877);METACYC:(PHYTOSPINGOSINE);PLANTCYC:(PHYTOSPINGOSINE);CHEBI:(73479 177499 46961 191244 64124);KEGG:(C12144);DSSTox:(DTXSID10447442 DTXSID10781959 DTXSID50580529 DTXSID60165725 DTXSID70447443 DTXSID70598247 DTXSID80203951 DTXSID80289957 DTXSID80487436);LOTUS:(Q3746193 Q77310132);YMDB:(YMDB01101 YMDB00285);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(AERBNCYCJBRYDG-UHFFFAOYSA-N) 141590727038 318.301 671 11.176 731131777585783427 731117896280732262 8396 +1 1 0.311 0.311 -75.259 1.000 1.000 272.590 C15H20O4 [M - H4O2 + H]+ C15H17O2+ ZMNAHABFTFEFSR InChI=1S/C15H20O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h11-14,16-17H,1-7H2 C=C1CCC(C(=C)CC2C(CC1O)C(=C)C(=O)O2)O 2.070 TeroMol:(TKC208091) 8388608 229.123 671 11.176 731131840626173094 731117896322675306 8397 +1 1 0.013 0.013 -375.321 1.000 0.879 33.769 C21H29NO4 [M + Na]+ C21H29NNaO4+ OXZMQFKVNVQMLI InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3 bis[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC 4.100 5714;5715 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0349881);CHEBI:(92116);SUPERNATURAL:(SN0278198);MESH:(5714);PUBCHEM:(5714 5715);DSSTox:(DTXSID50955556 DTXSID701008983);GNPS:(CCMSLIB00000085699);PUBMED:(null) 137458880614 382.199 671 11.177 731131845323793606 731117896398172786 8399 +1 1 0.627 0.627 -130.703 1.000 0.871 113.640 C24H30O7 [M + Na]+ C24H30NaO7+ SITDJJDXDVFCAP InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 38347535;38347541;38347547;38347552;9932416 COCONUT:(CNP0290230);SUPERNATURAL:(SN0346585);PUBCHEM:(38347535 38347541 38347547 38347552 9932416);LOTUS:(Q105254018);GNPS:(CCMSLIB00000845876);PUBMED:(null) 271585346 453.189 671 11.177 731131889707918798 731117896440115830 8400 +1 1 0.065 0.065 -422.803 0.991 0.930 105.871 C22H23ClN2O9 [M + Na]+ C22H23ClN2NaO9+ XMNCXQDCUCCGJX InChI=1S/C22H23ClN2O9/c1-20(32)10-6-7-14(25(2)3)15(27)12(18(24)30)17(29)21(7,33)19(31)22(10,34)16(28)11-9(26)5-4-8(23)13(11)20/h4-5,7,10,14,26,29,32-34H,6H2,1-3H3,(H2,24,30) 11a-Hydroxy-7-chlortetracycline CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2(C(=O)C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O 0.400 124201689;135563732 CHEBI:(142710 190245);KEGG:(C21439);PUBCHEM:(124201689 135563732) 290 517.101 671 11.179 731132032507193708 731117896477864570 8401 +1 1 0.012 0.012 -291.563 0.993 0.872 108.880 C14H28N6O5 [M + H]+ C14H29N6O5+ HBOABDXGTMMDSE InChI=1S/C14H28N6O5/c1-7(2)10(13(24)25)20-12(23)9(4-3-5-18-14(16)17)19-11(22)8(15)6-21/h7-10,21H,3-6,15H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18) H-DL-Ser-DL-Arg-DL-Val-OH CC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)N -2.420 145457674;18223824 CHEBI:(162895);PUBCHEM:(145457674 18223824) 34 361.220 671 11.179 731131835039360068 731117896519807614 8402 +1 1 0.210 0.210 -154.735 1.000 0.999 74.969 C22H24O7 [M + Na]+ C22H24NaO7+ NJFHXYMWTMIKKJ InChI=1S/C22H24O7/c1-6-7-26-21-16(24-4)10-14-18(12(2)29-19(14)22(21)25-5)13-8-15(23-3)20-17(9-13)27-11-28-20/h6,8-10,12,18H,1,7,11H2,2-5H3 6-[5,7-dimethoxy-2-methyl-6-(prop-2-en-1-yloxy)-2,3-dihydro-1-benzofuran-3-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C2=CC(=C(C(=C2O1)OC)OCC=C)OC)C3=CC4=C(C(=C3)OC)OCO4 4.200 14558391;14558392 COCONUT:(CNP0203011);SUPERNATURAL:(SN0247044);PUBCHEM:(14558391 14558392);LOTUS:(Q105180109) 271581186 423.142 671 11.179 731131837262341199 731117896557556354 8403 +1 1 0.099 0.099 -154.327 1.000 1.000 88.765 C16H14O5 [M + H]+ C16H15O5+ HZKOLWYPUTXVDI InChI=1S/C16H14O5/c1-18-9-7-12(20-3)15-13(8-9)21-11-6-4-5-10(19-2)14(11)16(15)17/h4-8H,1-3H3 1,3,8-trimethoxy-9H-xanthen-9-one COC1=CC=CC2=C1C(=O)C3=C(O2)C=C(C=C3OC)OC 2.900 15267577 COCONUT:(CNP0304091);SUPERNATURAL:(SN0139635);PUBCHEM:(15267577) 3145730 287.092 671 11.180 731131814189474734 731117896599499398 8404 +1 1 0.037 0.037 -160.718 1.000 1.000 100.591 C18H14O2 [M + H]+ C18H15O2+ VEMDBXGFPCYWJJ InChI=1S/C18H14O2/c19-12-17-16-9-5-4-8-15(16)10-11-18(17)20-13-14-6-2-1-3-7-14/h1-12H,13H2 2-(Benzyloxy)-1-naphthaldehyde C1=CC=C(C=C1)COC2=C(C3=CC=CC=C3C=C2)C=O 4.100 735460 CHEBI:(121112);PUBCHEM:(735460);DSSTox:(DTXSID20352775);PUBMED 137438953570 263.107 671 11.180 731131893130470906 731117896641442442 8405 +1 1 0.020 0.020 -502.631 1.000 1.000 144.594 C21H29NO4 [M + H]+ C21H30NO4+ OXZMQFKVNVQMLI InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3 bis[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC 4.100 5714;5715 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0349881);CHEBI:(92116);SUPERNATURAL:(SN0278198);MESH:(5714);PUBCHEM:(5714 5715);DSSTox:(DTXSID50955556 DTXSID701008983);GNPS:(CCMSLIB00000085699);PUBMED:(null) 137458880614 360.217 671 11.180 731131804303500122 731117896687579790 8406 +1 1 0.043 0.043 -147.846 1.000 0.499 127.142 C20H18O4 [M + C2H3N + H]+ C22H22NO4+ DRVVPODMTGSYAF InChI=1S/C20H18O4/c1-15(21)23-19(17-9-5-3-6-10-17)13-14-20(24-16(2)22)18-11-7-4-8-12-18/h3-14H,1-2H3 4-(acetyloxy)-1,4-diphenylbuta-1,3-dien-1-yl acetate CC(=O)OC(=CC=C(C1=CC=CC=C1)OC(=O)C)C2=CC=CC=C2 3.900 5705633;5705634;2752852 COCONUT:(CNP0040076);PUBCHEM:(5705633 5705634 2752852) 2097154 364.155 671 11.180 731131784661574323 731117896821797530 8409 +1 1 0.129 0.129 -328.691 1.000 0.306 80.061 C19H19NO3 [M + H]+ C19H20NO3+ OPOVUMHLMNPXPL InChI=1S/C19H19NO3/c21-18-14-7-3-2-6-13(14)8-9-16-17(18)15(12-23-16)19(22)20-10-4-1-5-11-20/h2-3,6-7,12H,1,4-5,8-11H2 Piperidine, 1-((9,10-dihydro-4-oxo-4H-benzo(4,5)cyclohepta(1,2-b)furan-3-yl)carbonyl)- C1CCN(CC1)C(=O)C2=COC3=C2C(=O)C4=CC=CC=C4CC3 3.100 3068507 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3068507);DSSTox:(DTXSID00232405) 137506062338 310.145 671 11.180 731131811786138510 731117896733717138 8407 +1 1 0.105 0.105 -132.872 1.000 1.000 180.224 C17H12O4 [M + H]+ C17H13O4+ FINNJSDBKKJCKV InChI=1S/C17H12O4/c1-20-16(18)12-7-3-2-6-11(12)10-15-13-8-4-5-9-14(13)17(19)21-15/h2-10H,1H3 methyl 2-[(3-oxo-1,3-dihydro-2-benzofuran-1-ylidene)methyl]benzoate COC(=O)C1=CC=CC=C1C=C2C3=CC=CC=C3C(=O)O2 3.300 7053619;6061668;2750205 COCONUT:(CNP0022986);PUBCHEM:(7053619 6061668 2750205) 2097154 281.081 671 11.180 731131816664114127 731117896863740574 8410 +1 1 0.032 0.032 -177.632 1.000 0.333 245.441 C21H20O4 [M + H]+ C21H21O4+ WYPKBXRUYBXARO InChI=1S/C21H20O4/c22-13-16-3-9-20(10-4-16)25-15-18-5-11-21(12-6-18)24-14-17-1-7-19(23)8-2-17/h1-12,22-23H,13-15H2 4-[(4-{[4-(hydroxymethyl)phenoxy]methyl}phenoxy)methyl]phenol C1=CC(=CC=C1CO)OCC2=CC=C(C=C2)OCC3=CC=C(C=C3)O 3.600 101182041 COCONUT:(CNP0339588);SUPERNATURAL:(SN0423510);PUBCHEM:(101182041);LOTUS:(Q105322466) 271581186 337.144 671 11.180 731131898864084554 731117896775660182 8408 +1 1 0.798 0.798 -69.248 1.000 1.000 252.561 C13H23NO [M + H]+ C13H24NO+ ULHWJSUDXNVKEJ InChI=1S/C13H23NO/c1-3-5-6-7-8-9-10-11-13(15)14-12-4-2/h8-11H,3-7,12H2,1-2H3,(H,14,15) N-propyldeca-2,4-dienamide CCCCCC=CC=CC(=O)NCCC 4.000 87311061;87311109;90706417 PUBCHEM:(87311061 87311109 90706417) 2 210.186 671 11.180 731131837484639322 731117896905683618 8411 +1 1 0.068 0.068 -213.074 1.000 1.000 126.010 C19H14O3 [M + H]+ C19H15O3+ OCYFQHRBBOFONY InChI=1S/C19H14O3/c1-11-3-5-16-13(7-11)9-18(21-16)15-10-19(20)22-17-6-4-12(2)8-14(15)17/h3-10H,1-2H3 2H-1-Benzopyran-2-one, 6-methyl-4-(5-methyl-2-benzofuranyl)- CC1=CC2=C(C=C1)OC(=C2)C3=CC(=O)OC4=C3C=C(C=C4)C 4.300 3065488 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3065488);DSSTox:(DTXSID20148438) 137506062338 291.102 671 11.181 731131793230537467 731117896947626662 8412 +1 1 0.108 0.196 -146.646 1.000 0.500 91.283 C17H14O5 [M + H]+ C17H15O5+ ZQOPJNNVXTYJMC InChI=1S/C17H14O5/c1-20-10-3-5-12(15(18)7-10)14-9-22-16-8-11(21-2)4-6-13(16)17(14)19/h3-9,18H,1-2H3 2'-Hydroxy-7,4'-Dimethoxyisoflavone COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC)O 2.800 643008 COCONUT:(CNP0178015);SUPERNATURAL:(SN0477636);MESH:(643008);PUBCHEM:(643008);DSSTox:(DTXSID00349103);LOTUS:(Q82124160);PUBMED:(null);KNAPSACK:(ZQOPJNNVXTYJMC-UHFFFAOYSA-N) 137710534742 299.092 671 11.181 731131797047354141 731117896985375402 8413 +1 1 -Infinity -Infinity -341.424 1.000 1.000 145.868 C22H25O5 [M + H]+ C22H26O5+ OSCDGQDCVTWXLH InChI=1S/C22H25O5/c1-3-21(24-10-11-25-21)18-14-17(16-8-6-5-7-9-16)15-19(20(18)23)22(4-2)26-12-13-27-22/h5-9,14-15H,3-4,10-13H2,1-2H3 [[3,5-Bis(2-ethyl-1,3-dioxolane-2-yl)-1,1'-biphenyl-4-yl]oxy]radical CCC1(OCCO1)C2=CC(=CC(=C2[O])C3(OCCO3)CC)C4=CC=CC=C4 3.400 101475363 PUBCHEM:(101475363) 2 370.178 671 11.181 731131843478299835 731117897031512750 8414 +1 1 -Infinity -Infinity -234.077 1.000 0.971 79.603 C18H17O4 [M + H]+ C18H18O4+ VIXQCGNSMYBFCY InChI=1S/C18H17O4/c1-3-21-17(19)12-8-11-16(18(20)22-4-2)14-13-15-9-6-5-7-10-15/h5-11H,3-4H2,1-2H3 CCOC(=C=CC=C(C#CC1=CC=CC=C1)C(=O)OCC)[O] 3.200 100969256 PUBCHEM:(100969256) 2 298.121 671 11.181 731131816567645124 731117897069261490 8415 +1 1 0.651 0.651 -116.474 1.000 1.000 197.977 C20H18O4 [M + H]+ C20H19O4+ NVTXHVICBMWICL InChI=1S/C20H18O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10H,11H2,1-3H3 5-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC4=C(C=C3)OCO4 5.100 5315032;71436237 COCONUT:(CNP0171388);SUPERNATURAL:(SN0256594);PUBCHEM:(5315032 71436237);LOTUS:(Q105186413 Q105186414) 271581186 323.128 671 11.181 731131903326824041 731117897157341878 8416 +1 1 0.226 0.226 -131.368 1.000 1.000 266.089 C18H16O5 [M + H]+ C18H17O5+ QYDMYMLHNGOWLE InChI=1S/C18H16O5/c1-20-12-5-7-15-13(9-12)14(19)10-17(23-15)11-4-6-16(21-2)18(8-11)22-3/h4-10H,1-3H3 2-(3,4-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC(=C(C=C3)OC)OC 3.464 803908 COCONUT:(CNP0369436);SUPERNATURAL:(SN0318317);PUBCHEM:(803908);PUBMED:(null) 3145794 313.107 671 11.181 731131819977614337 731117897199284922 8418 +1 1 0.057 0.057 -249.574 0.910 0.142 109.017 C24H31NO7 [M + H]+ C24H32NO7+ KFXUEQBGZABXKN InChI=1S/C24H31NO7/c1-26-18-10-14(11-19(27-2)23(18)30-5)16-8-9-17(22(16)25-32-7)15-12-20(28-3)24(31-6)21(13-15)29-4/h10-13,16-17H,8-9H2,1-7H3 (2S,5S)-N-methoxy-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentan-1-imine COC1=CC(=CC(=C1OC)OC)C2CCC(C2=NOC)C3=CC(=C(C(=C3)OC)OC)OC 4.200 15045001;18646862 PUBCHEM:(15045001 18646862) 2 446.218 671 11.181 731131873551459681 731117897274782398 8419 +1 1 0.066 0.066 -139.859 1.000 1.000 116.211 C14H16O2 [M + H]+ C14H17O2+ RLSWRLLRQWYLRF InChI=1S/C14H16O2/c1-14(2)8-7-12-10-11(4-3-9-15)5-6-13(12)16-14/h3-8,10,15H,9H2,1-2H3 Colpuchol CC1(C=CC2=C(O1)C=CC(=C2)C=CCO)C 2.822 85132378;10398415 COCONUT:(CNP0112709);SUPERNATURAL:(SN0328861);PUBCHEM:(85132378 10398415);LOTUS:(Q105240501 Q105240500);KNAPSACK:(RLSWRLLRQWYLRF-UHFFFAOYSA-N) 271581202 217.123 671 11.182 731131799752680248 731117897350279874 8421 +1 2 0.062 0.062 -339.392 0.233 0.305 14.275 C35H47N7O8 [M + H]+ C35H48N7O8+ IDSMYSNPUPLUKL InChI=1S/C35H47N7O8/c1-5-20(2)29-34(49)40-25(16-23-12-8-6-9-13-23)32(47)37-18-27(44)39-26(17-24-14-10-7-11-15-24)33(48)38-21(3)31(46)36-19-28(45)41-30(22(4)43)35(50)42-29/h6-15,20-22,25-26,29-30,43H,5,16-19H2,1-4H3,(H,36,46)(H,37,47)(H,38,48)(H,39,44)(H,40,49)(H,41,45)(H,42,50) 3,18-dibenzyl-6-(butan-2-yl)-9-(1-hydroxyethyl)-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)O)C)CC2=CC=CC=C2)CC3=CC=CC=C3 1.900 163018444;15280591 COCONUT:(CNP0294536);SUPERNATURAL:(SN0142867);MESH:(15280591);PUBCHEM:(163018444 15280591);LOTUS:(Q105111493);PUBMED:(null) 271581254 694.354 671 11.183 731131824075449357 731117897564189386 8424 +1 1 0.163 0.163 -155.024 1.000 1.000 207.928 C19H18O3 [M + H]+ C19H19O3+ HMGCTPMQYVGXSC InChI=1S/C19H18O3/c1-4-5-13-6-9-17-15(10-13)12(2)19(22-17)14-7-8-16(20)18(11-14)21-3/h4-11,20H,1-3H3 Eupomatenoid 5 CC=CC1=CC2=C(C=C1)OC(=C2C)C3=CC(=C(C=C3)O)OC 5.000 6443783;193821 COCONUT:(CNP0232252);SUPERNATURAL:(SN0129481);MESH:(6443783);PUBCHEM:(6443783 193821);DSSTox:(DTXSID701317176);LOTUS:(Q105030489 Q104399758);GNPS:(CCMSLIB00000853548);PUBMED:(null);KNAPSACK:(HMGCTPMQYVGXSC-UHFFFAOYSA-N) 137710538838 295.133 671 11.183 731131824775898135 731117897526440646 8423 +1 1 0.034 0.079 -332.128 1.000 0.202 14.911 C38H44N2O6 [M + Na]+ C38H44N2NaO6+ AQASRZOCERRGBL InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3 Dauricine CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC 6.700 154927628;45358120;73400;235244;44144275;44394159;24721429 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0250881);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(45358120 24721429 235244 73400);SUPERNATURAL:(SN0012285);MESH:(73400 235244 24721429 44144275 45358120);PUBCHEM:(154927628 45358120 73400 235244 44144275 44394159 24721429);COCONUT:(CNP0269876);CHEBI:(4331);KEGG:(C09419);DSSTox:(DTXSID90966808);LOTUS:(Q5228100 Q104916687 Q104916685);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(AQASRZOCERRGBL-UHFFFAOYSA-N) 137832169854 647.310 671 11.183 731131803041014607 731117897643881166 8425 +1 1 -Infinity -Infinity -320.582 1.000 1.000 190.900 C19H21O5 [M + H]+ C19H22O5+ GWUJUKQQCYCIFW InChI=1S/C19H21O5/c1-22-17-9-14(13-6-4-5-7-13)8-15(11-18(20)23-2)16(10-17)12-19(21)24-3/h4-7,9,11-12,14H,8,10H2,1-3H3 COC1=CC(CC(=CC(=O)OC)C(=CC(=O)OC)C1)[C]2[CH][CH][CH][CH]2 3.200 46915622 PUBCHEM:(46915622) 2 330.147 671 11.185 731131838071841896 731117897698407122 8427 +1 1 0.116 0.116 -471.816 1.000 1.000 191.949 C25H33NO7 [M + H]+ C25H34NO7+ OWLJDBBFRJXPGM InChI=1S/C25H33NO7/c1-10(2)16(26)20(28)30-21-23(11(3)4)17(32-23)18-25(33-18)22(5)7-6-12-13(9-29-19(12)27)14(22)8-15-24(21,25)31-15/h10-11,14-18,21H,6-9,26H2,1-5H3 [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2-amino-3-methylbutanoate CC(C)C(C(=O)OC1C23C(O2)CC4C5=C(CCC4(C36C(O6)C7C1(O7)C(C)C)C)C(=O)OC5)N 1.300 134236277;134236278 PUBCHEM:(134236277 134236278);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 33554498 460.233 671 11.186 731131898121692723 731117897748738774 8428 +1 1 0.420 0.420 -167.969 1.000 0.333 289.248 C21H22O5 [M + H]+ C21H23O5+ UIWUAELYQAENKN InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3 4-methoxy-6-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C(=C3)OC)OCO4 4.500 52326143;52326144;52326145;52326146;53438828;51136584;162929135;162929136;162929137;162929138;131751072 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0198932);HMDB:(HMDB0030716);CHEBI:(175555);SUPERNATURAL:(SN0371684);PUBCHEM:(52326143 52326144 52326145 52326146 53438828 51136584 162929135 162929136 162929137 162929138 131751072);DSSTox:(DTXSID20701542);GNPS:(CCMSLIB00000846663);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137492435050 355.154 671 11.186 731131911505716956 731117897799070426 8429 +1 1 0.247 0.247 -177.300 1.000 0.333 234.325 C23H26O7 [M + H3N + H]+ C23H30NO7+ VPSNRNADTQYGQE InChI=1S/C23H26O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12,20H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydrofuran-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(OC(=C1C)C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 3.900 162897990;162897991 COCONUT:(CNP0165697);SUPERNATURAL:(SN0396790);PUBCHEM:(162897990 162897991);LOTUS:(Q105290977) 271581186 432.203 671 11.186 731131938839996338 731117897841013470 8430 +1 1 0.387 0.387 -301.310 1.000 1.000 135.231 C26H37NO7 [M + H]+ C26H38NO7+ AARAKDNJTRBDTA InChI=1S/C26H38NO7/c1-27(10-8-12-28)11-9-18-16-22(31-4)25(33-6)26(34-7)23(18)19(27)13-17-14-20(29-2)24(32-5)21(15-17)30-3/h14-16,19,28H,8-13H2,1-7H3/q+1 3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCO 3.300 11124086 PUBCHEM:(11124086) 2 476.265 671 11.188 731131818476053476 731117897882956514 8431 +1 1 0.186 0.186 -340.041 1.000 0.584 18.236 C39H44N2O7 [M + Na]+ C39H44N2NaO7+ CBEXTYROQJWGCC InChI=1S/C39H44N2O7/c1-40-13-12-23-16-34(44-4)36(20-26(23)30(40)14-22-8-10-25(42)11-9-22)48-38-29-18-32-27-19-35(45-5)33(43-3)17-24(27)15-31(41(32)2)28(29)21-37(46-6)39(38)47-7/h8-11,16-17,19-21,30-32,42H,12-15,18H2,1-7H3 Herveline A CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C5CC6C7=CC(=C(C=C7CC(C5=CC(=C4OC)OC)N6C)OC)OC)OC 6.300 101670244;162861242;162861243;15226373;73189504 COCONUT:(CNP0124277);SUPERNATURAL:(SN0041010);PUBCHEM:(101670244 162861242 162861243 15226373 73189504);LOTUS:(Q104952302 Q104952298);KNAPSACK:(CBEXTYROQJWGCC-UHFFFAOYSA-N) 271581202 675.305 671 11.188 731131944108042197 731117897924899558 8432 +1 1 0.081 0.081 -198.247 1.000 1.000 59.126 C23H26O7 [M + K]+ C23H26KO7+ AYBJCDJOJFEQJW InChI=1S/C23H26O7/c1-8-13(6)29-23(27)18-15(7-14(24)10(3)16(8)18)30-22-20(26)19(25)11(4)17-9(2)12(5)28-21(17)22/h7-9,12-13,24-26H,1-6H3 Penicitol B CC1C(OC2=C(C(=C(C(=C12)C)O)O)OC3=C4C(=C(C(=C3)O)C)C(C(OC4=O)C)C)C 4.500 163063567;101911865 COCONUT:(CNP0353982);SUPERNATURAL:(SN0018457);MESH:(101911865);PUBCHEM:(163063567 101911865);LOTUS:(Q103816534 Q77369952);PUBMED:(null) 271581254 453.132 671 11.189 731131847869736167 731117898004591338 8433 +1 1 0.296 0.296 -161.842 1.000 1.000 259.420 C23H26O7 [M + H]+ C23H27O7+ TXMPVOYUEWSAFV InChI=1S/C23H26O7/c1-6-7-16-10-20(25-4)23(21(11-16)26-5)29-14(2)22(30-15(3)24)17-8-9-18-19(12-17)28-13-27-18/h6,8-12,14,22H,1,7,13H2,2-5H3 1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate CC(C(C1=CC2=C(C=C1)OCO2)OC(=O)C)OC3=C(C=C(C=C3OC)CC=C)OC 4.600 131751084 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0357581);HMDB:(HMDB0030827);CHEBI:(175310);SUPERNATURAL:(SN0362694);PUBCHEM:(131751084);PUBCHEMANNOTATIONDRUG:(null) 53477418 415.176 671 11.190 731131838461912205 731117898046534382 8435 +1 1 0.042 0.042 -390.053 1.000 1.000 25.632 C33H36N2O7 [M + Na]+ C33H36N2NaO7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 595.242 671 11.190 731131878102279563 731117898163974902 8437 +1 1 -Infinity -Infinity -453.886 0.999 0.000 91.003 C15H24N3O5 [M + H]+ C15H25N3O5+ AUGCMOQKFUKIOM InChI=1S/C15H24N3O5/c1-6(2)11(16)13(21)17-7(3)12(20)18-15(14(22)23)5-10(19)8-4-9(8)15/h4,6-11,19H,5,16H2,1-3H3,(H,17,21)(H,18,20)(H,22,23) CC(C)C(C(=O)NC(C)C(=O)NC1(CC(C2C1[CH]2)O)C(=O)O)N -2.900 58403710 PUBCHEM:(58403710) 2 327.179 671 11.190 731131937485236127 731117898088477426 8436 +1 1 0.355 0.355 -150.263 1.000 1.000 118.998 C23H26O7 [M + Na]+ C23H26NaO7+ TXMPVOYUEWSAFV InChI=1S/C23H26O7/c1-6-7-16-10-20(25-4)23(21(11-16)26-5)29-14(2)22(30-15(3)24)17-8-9-18-19(12-17)28-13-27-18/h6,8-12,14,22H,1,7,13H2,2-5H3 1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate CC(C(C1=CC2=C(C=C1)OCO2)OC(=O)C)OC3=C(C=C(C=C3OC)CC=C)OC 4.600 131751084 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0357581);HMDB:(HMDB0030827);CHEBI:(175310);SUPERNATURAL:(SN0362694);PUBCHEM:(131751084);PUBCHEMANNOTATIONDRUG:(null) 53477418 437.158 671 11.191 731131883299022242 731117898201723642 8439 +1 1 0.040 0.040 -392.119 1.000 0.569 55.483 C39H44N2O7 [M + H]+ C39H45N2O7+ SVQMVSCWYACSCP InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3 Thalidasine CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC 6.400 118701099;162996314;162996315;159795;417377 COCONUT:(CNP0269691);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(9512);SUPERNATURAL:(SN0356589);KEGG:(C09656);MESH:(159795);PUBCHEM:(118701099 162996314 162996315 159795 417377);DSSTox:(DTXSID801318210);LOTUS:(Q27108420);PUBMED:(null);KNAPSACK:(SVQMVSCWYACSCP-UHFFFAOYSA-N) 137777643894 653.323 671 11.192 731131825325351970 731117898277221122 8441 +1 1 0.144 0.144 -190.138 1.000 0.900 30.378 C21H22O5 [M + Na]+ C21H22NaO5+ RETRVWFVEFCGOK InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3 Licochalcone D CC(=CCC1=C(C=CC(=C1)C(=O)C=CC2=C(C(=C(C=C2)O)O)OC)O)C 4.500 85152852;10473311 COCONUT:(CNP0168518);LIPIDMAPS:(LMPK12120425);SUPERNATURAL:(SN0323400);MESH:(10473311);PUBCHEM:(85152852 10473311);DSSTox:(DTXSID00162738);LOTUS:(Q105235096 Q27257833);PUBMED:(null);KNAPSACK:(RETRVWFVEFCGOK-UHFFFAOYSA-N) 139858018390 377.136 671 11.192 731131847328670929 731117898239472382 8440 +1 1 0.050 0.050 -325.610 1.000 1.000 109.239 C26H53NO8 [M + H]+ C26H54NO8+ TYKXJOPGAYUOGL InChI=1S/C26H53NO8/c1-18(27)20(29)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(30)19(2)34-26-25(33)24(32)23(31)22(17-28)35-26/h18-26,28-33H,3-17,27H2,1-2H3 2-[(19-amino-3,18-dihydroxyicosan-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CC(C(CCCCCCCCCCCCCCC(C(C)OC1C(C(C(C(O1)CO)O)O)O)O)O)N 3.500 75528838 COCONUT:(CNP0086752);SUPERNATURAL:(SN0363451);PUBCHEM:(75528838) 3145730 508.385 672 11.192 731131872641295701 731117898369495818 8443 +1 1 0.113 0.113 -404.285 1.000 0.817 90.344 C29H37N5O6 [M + Na]+ C29H37N5NaO6+ KRKLZVASLHEONG InChI=1S/C29H37N5O6/c1-19-7-4-5-8-22(19)30-29(39)31-23-11-10-21(17-25(23)40-3)18-26(35)34-12-6-9-24(34)27(36)33-15-13-32(14-16-33)20(2)28(37)38/h4-5,7-8,10-11,17,20,24H,6,9,12-16,18H2,1-3H3,(H,37,38)(H2,30,31,39) 2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)propanoic acid CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)N3CCCC3C(=O)N4CCN(CC4)C(C)C(=O)O)OC -0.200 23647853 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23647853) 16777218 574.264 672 11.192 731132066095180537 731117898319164166 8442 +1 1 0.289 0.289 -142.599 1.000 1.000 249.291 C19H18O4 [M + H]+ C19H19O4+ ZEACHMAUZGHOTQ InChI=1S/C19H18O4/c1-3-4-12-7-14-11(2)19(23-17(14)9-15(12)20)13-5-6-16-18(8-13)22-10-21-16/h3,5-9,11,19-20H,1,4,10H2,2H3 2-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-6-ol CC1C(OC2=C1C=C(C(=C2)O)CC=C)C3=CC4=C(C=C3)OCO4 4.300 75116720;138970330;45487097 COCONUT:(CNP0303167);SUPERNATURAL:(SN0467886);PUBCHEM:(75116720 138970330 45487097);LOTUS:(Q105372965 Q105372966);PUBMED:(null) 271581250 311.128 672 11.192 731131890936849903 731117898407244558 8444 +1 1 0.445 0.445 -184.578 1.000 0.333 190.662 C24H30O7 [M + H3N + H]+ C24H34NO7+ WAJJUZTXPZDQSU InChI=1S/C24H30O7/c1-8-9-18-14-24(30-7,22(29-6)13-19(18)26)15(2)23(31-16(3)25)17-10-11-20(27-4)21(12-17)28-5/h8,10-15,23H,1,9H2,2-7H3 2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]-1-(3,4-dimethoxyphenyl)propyl acetate CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)C2(C=C(C(=O)C=C2OC)CC=C)OC 3.300 102469055;162892230;162892231;162892232 COCONUT:(CNP0159267);TeroMol:(TKC168752 TKC168753);SUPERNATURAL:(SN0404934);PUBCHEM:(102469055 162892230 162892231 162892232);LOTUS:(Q105300264) 279969794 448.233 672 11.193 731131979008845936 731117898453381906 8445 +1 3 0.019 0.019 -239.549 0.071 1.000 190.469 C18H27N3O4 [M + Na]+ C18H27N3NaO4+ JPULGTCKLVAKPV InChI=1S/C18H27N3O4/c1-17(2,3)24-15(22)20-9-10-21(16(23)25-18(4,5)6)14-11-12(19)7-8-13(14)20/h7-8,11H,9-10,19H2,1-6H3 Ditert-butyl 6-amino-2,3-dihydroquinoxaline-1,4-dicarboxylate CC(C)(C)OC(=O)N1CCN(C2=C1C=CC(=C2)N)C(=O)OC(C)(C)C 2.500 138521397 PUBCHEM:(138521397) 2 372.189 672 11.193 731131893491181062 731117898554045210 8447 +1 1 0.045 0.064 -416.094 1.000 1.000 84.404 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.261 672 11.194 731132090493447152 731117898591793950 8448 +1 1 0.880 0.880 -71.365 1.000 1.000 247.831 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 672 11.194 731131911136618193 731117898642125602 8449 +1 3 0.046 0.046 -271.972 0.058 0.333 59.462 C33H36N4O6 [M + H]+ C33H37N4O6+ DQEZPWBDUQKUGA InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13,34-35H,1-2,9-12,14-15H2,3-6H3,(H,36,43)(H,38,39)(H,40,41) 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C=C)C)C)CCC(=O)O)CC4=NC(=O)C(=C4C=C)C 3.100 155903125 PUBCHEMANNOTATIONBIO;PUBCHEM:(155903125) 16777218 585.272 672 11.194 731131838331888754 731117898684068646 8450 +1 1 0.076 0.076 -492.389 1.000 0.987 52.653 C29H30N2O5 [M + H]+ C29H31N2O5+ XMNDUVZDZIQHTG InChI=1S/C29H30N2O5/c1-19-17-23(36-18-20-7-5-4-6-8-20)13-14-24(19)27(33)25-26(21-9-11-22(32)12-10-21)31(16-15-30(2)3)29(35)28(25)34/h4-14,17,26,32-33H,15-16,18H2,1-3H3 (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN(C)C)C4=CC=C(C=C4)O)O 4.500 4679937;6184079;5777356;40909703;40909705;3266496;98324479;98324481 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4679937 6184079 5777356 40909703 40909705 3266496 98324479 98324481) 67108866 487.223 672 11.194 731131854589011196 731117898730205994 8451 +1 1 0.038 0.038 -538.514 1.000 0.492 140.244 C35H43N3O6 [M + H]+ C35H44N3O6+ CCYKTEMVMBOJBS InChI=1S/C35H43N3O6/c1-24-20-38(25(2)23-39)35(41)30-10-7-11-31(36-34(40)27-16-18-42-19-17-27)33(30)44-32(24)22-37(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-15,24-25,27,32,39H,16-23H2,1-3H3,(H,36,40) N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)OC1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(C)CO 4.300 44492441;44492917;44492941;44493935;44494341;44495376;44495833;44496742 CHEBI:(108659 113784 111600);PUBCHEM:(44492441 44492917 44492941 44493935 44494341 44495376 44495833 44496742) 34 602.323 672 11.195 731131935144814470 731117898772149038 8452 +1 1 0.046 0.046 -476.986 1.000 0.547 36.756 C33H36N2O6 [M + Na]+ C33H36N2NaO6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 579.247 672 11.195 731131897115059752 731117898856035126 8454 +1 1 0.218 0.218 -115.567 1.000 1.000 304.899 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 672 11.195 731132108344405142 731117898814092082 8453 +1 1 0.052 0.052 -248.191 1.000 1.000 198.410 C22H29NO4 [M + H]+ C22H30NO4+ OPFGFFKKJJPOFK InChI=1S/C22H29NO4/c1-4-25-14-12-22(17-23,13-15-26-5-2)18-10-11-20(24-3)21(16-18)27-19-8-6-7-9-19/h4-5,10-11,16,19H,1-2,6-9,12-15H2,3H3 2-(3-Cyclopentyloxy-4-methoxyphenyl)-4-ethenoxy-2-(2-ethenoxyethyl)butanenitrile COC1=C(C=C(C=C1)C(CCOC=C)(CCOC=C)C#N)OC2CCCC2 4.600 11303251 PUBCHEM:(11303251) 2 372.217 672 11.195 731132133262765424 731117898897978170 8455 +1 1 0.206 0.206 -134.125 1.000 1.000 239.669 C14H16O3 [M + H]+ C14H17O3+ SXVWISLKTAUXGO InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3 Citreoviripyrone B CC=CC=CC=CC1=C(C(=CC(=O)O1)OC)C 2.700 163054157;102193198 COCONUT:(CNP0339341);MiMeDB:(MMDBc0006577);SUPERNATURAL:(SN0358252);PUBCHEM:(163054157 102193198);LOTUS:(Q77375093 Q105263363) 1345323010 233.118 672 11.196 731131916677293841 731117898935726910 8456 +1 1 0.431 0.471 -115.825 1.000 1.000 166.896 C23H42NO7P [M + H]+ C23H43NO7P+ NTBBASCGALPTDC InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28) (2-aminoethoxy)[2-hydroxy-3-(octadeca-9,12,15-trienoyloxy)propoxy]phosphinic acid CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O 1.100 74413515;134753565;52925148;162844168;25244635;25244636;90658600 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0104981);HMDB:(HMDB0011509);BloodExposome:(52925148);METACYC:(CPD-8357);CHEBI:(177929);LIPIDMAPS:(LMGP02050029);SUPERNATURAL:(SN0254528);FooDB:(FDB028225);PUBCHEM:(74413515 134753565 52925148 162844168 25244635 25244636 90658600);PUBCHEMANNOTATIONDRUG:(null);LIPID:(LPE(18:3)) 7036995626 476.278 672 11.196 731131838965228697 731117898981864258 8457 +1 1 0.137 0.137 -242.676 1.000 1.000 85.821 C27H24O7 [M + H]+ C27H25O7+ SLGPXNULCCXKEC InChI=1S/C27H24O7/c1-4-31-23-7-5-6-8-24(23)34-27-17(2)33-25-15-20(13-14-21(25)26(27)29)32-16-22(28)18-9-11-19(30-3)12-10-18/h5-15H,4,16H2,1-3H3 3-(2-ethoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-4H-chromen-4-one CCOC1=CC=CC=C1OC2=C(OC3=C(C2=O)C=CC(=C3)OCC(=O)C4=CC=C(C=C4)OC)C 5.300 1803677 COCONUT:(CNP0378047);SUPERNATURAL:(SN0348631);PUBCHEM:(1803677) 3145730 461.160 672 11.196 731131856191235335 731117899023807302 8458 +1 2 0.227 0.227 -533.563 0.111 0.500 94.466 C33H40N4O8 [M - H2O + H]+ C33H39N4O7+ UEXLQNGRQYFUHI InChI=1S/C33H40N4O8/c1-7-18-16(4)30(43)36-22(18)11-21-15(3)19(9-10-27(39)40)23(34-21)12-24-29(26(38)13-28(41)42)17(5)25(35-24)14-33-32(6,45-33)20(8-2)31(44)37-33/h8,11-12,16,18,20,34-35,38H,2,7,9-10,13-14H2,1,3-6H3,(H,36,43)(H,37,44)(H,39,40)(H,41,42) (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid CCC1C(C(=O)NC1=CC2=C(C(=C(N2)C=C3C(=C(CC(=O)O)O)C(=C(N3)CC45C(O4)(C(C(=O)N5)C=C)C)C)CCC(=O)O)C)C 1.400 166451071 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(166451071) 16777218 603.282 672 11.196 731131907420464775 731117899065750346 8459 +1 1 0.129 0.129 -277.115 1.000 1.000 167.961 C33H36N2O6 [M + H]+ C33H37N2O6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 557.265 672 11.196 731131932477237115 731117899111887694 8460 +1 1 0.060 0.060 -165.197 1.000 1.000 254.028 C20H22O4 [M + H]+ C20H23O4+ ASUIJWWJFVZGGG InChI=1S/C20H22O4/c1-4-5-14-9-16(20(21)19(11-14)22-3)13(2)8-15-6-7-17-18(10-15)24-12-23-17/h4,6-7,9-11,13,21H,1,5,8,12H2,2-3H3 2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-6-methoxy-4-(prop-2-en-1-yl)phenol CC(CC1=CC2=C(C=C1)OCO2)C3=C(C(=CC(=C3)CC=C)OC)O 5.000 52316240;52316241;51136489 COCONUT:(CNP0297868);SUPERNATURAL:(SN0014446);PUBCHEM:(52316240 52316241 51136489) 3145730 327.159 672 11.196 731131958641305590 731117899153830738 8461 +1 1 0.178 0.178 -200.132 1.000 1.000 180.429 C14H19NO [M + H]+ C14H20NO+ QJBSWGUVFSZSSA InChI=1S/C14H19NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h3-6,10,16H,1,7-9,11H2,2H3 3-(3-Allyl-1-methylpyrrolidin-3-yl)phenol CN1CCC(C1)(CC=C)C2=CC(=CC=C2)O 2.900 92202149;92202150;217414 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(92202149 92202150 217414);DSSTox:(DTXSID30959673) 137506062338 218.154 672 11.196 731131979889649799 731117899229328214 8462 +1 1 0.139 0.139 -228.068 1.000 1.000 240.568 C27H24O6 [M + H]+ C27H25O6+ PBXOTQWYLMQFLF InChI=1S/C27H24O6/c1-16(2)18-10-8-17(9-11-18)14-24-26(28)20-13-12-19(15-23(20)33-24)32-27(29)25-21(30-3)6-5-7-22(25)31-4/h5-16H,1-4H3 3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate CC(C)C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OC(=O)C4=C(C=CC=C4OC)OC 6.100 4366510;1754488 COCONUT:(CNP0377748);SUPERNATURAL:(SN0281228);PUBCHEM:(4366510 1754488) 3145730 445.165 672 11.198 731132082742373316 731117899271271258 8464 +1 1 0.252 0.462 -141.259 1.000 1.000 50.025 C22H28O5 [M + Na]+ C22H28NaO5+ KKYNVNUZEODDKF InChI=1S/C22H28O5/c1-7-8-16-9-10-18(19(12-16)23-3)27-15(2)11-17-13-20(24-4)22(26-6)21(14-17)25-5/h7,9-10,12-15H,1,8,11H2,2-6H3 1,2,3-trimethoxy-5-{2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propyl}benzene CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2)CC=C)OC 5.200 52316236;52316237;51136383 COCONUT:(CNP0391384);NORMAN:(NS00097211);SUPERNATURAL:(SN0188444);PUBCHEM:(52316236 52316237 51136383);GNPS:(CCMSLIB00000847249) 3411970 395.184 672 11.199 731131958846826497 731117899342574434 8466 +1 1 0.071 0.071 -304.846 1.000 0.993 11.178 C26H42O6 [M + Na]+ C26H42NaO6+ JHGQJZQUDSQYBO InChI=1S/C26H42O6/c1-14(5-8-23(30)31)18-6-7-19-24-20(13-22(29)26(18,19)4)25(3)10-9-17(32-15(2)27)11-16(25)12-21(24)28/h14,16-22,24,28-29H,5-13H2,1-4H3,(H,30,31) 4-[7-(acetyloxy)-4,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)C)C)O)O)C 4.100 58582305;5315622;23590378;69225971 COCONUT:(CNP0293999);SUPERNATURAL:(SN0165493);PUBCHEM:(58582305 5315622 23590378 69225971);DSSTox:(DTXSID201181546) 137442099202 473.288 672 11.199 731131917537126173 731117899380323174 8467 +1 1 0.416 0.416 -251.019 1.000 1.000 99.516 C29H53N5O5 [M + H]+ C29H54N5O5+ TXHTYHRJOLWFNL InChI=1S/C29H53N5O5/c1-15(2)11-20-25(35)30-21(12-16(3)4)26(36)32-23(14-18(7)8)28(38)34-24(19(9)10)29(39)33-22(13-17(5)6)27(37)31-20/h15-24H,11-14H2,1-10H3,(H,30,35)(H,31,37)(H,32,36)(H,33,39)(H,34,38) Luminmide B CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(C)C)C(C)C)CC(C)C 5.000 101582539;152772048 COCONUT:(CNP0334969);SUPERNATURAL:(SN0362572);PUBCHEM:(101582539 152772048);LOTUS:(Q105266752) 271581186 552.412 672 11.201 731134824718301522 731117899418071914 8468 +1 4 0.049 0.049 -324.552 0.046 0.093 20.222 C44H50N2O8 [M + H]+ C44H51N2O8+ BOMVQUBKCSWFNR InChI=1S/C44H50N2O8/c1-6-26-45(28-30-18-22-34(23-19-30)52-32-14-10-8-11-15-32)40(47)36-37(39(38(36)42(49)50)43(51)54-44(3,4)5)41(48)46(27-7-2)29-31-20-24-35(25-21-31)53-33-16-12-9-13-17-33/h8-25,36-39H,6-7,26-29H2,1-5H3,(H,49,50) (1R,2R,3R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid CCCN(CC1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)C3C(C(C3C(=O)O)C(=O)OC(C)(C)C)C(=O)N(CCC)CC4=CC=C(C=C4)OC5=CC=CC=C5 7.100 19069284;18663981 PUBCHEM:(19069284 18663981) 2 735.362 672 11.202 731131858909144342 731117899455820654 8469 +1 1 0.122 0.122 -258.799 1.000 1.000 71.552 C26H42O6 [M + H]+ C26H43O6+ GHZNLGXNAWUMKP InChI=1S/C26H42O6/c1-7-8-9-10-11-12-13-14-15-16-17-32-26(29)22(4)23(18-20(2)24(27)30-5)19-21(3)25(28)31-6/h18-19H,7-17H2,1-6H3 dimethyl (2E,5Z)-4-(1-dodecoxy-1-oxopropan-2-ylidene)-2,6-dimethylhepta-2,5-dienedioate CCCCCCCCCCCCOC(=O)C(=C(C=C(C)C(=O)OC)C=C(C)C(=O)OC)C 8.100 138489928 PUBCHEM:(138489928) 2 451.306 672 11.202 731131848607933682 731117899493569394 8470 +1 1 0.431 0.431 -141.781 1.000 1.000 190.485 C22H39NO3 [M + H]+ C22H40NO3+ GGRHCVIAVIKWSX InChI=1S/C22H39NO3/c1-2-3-4-5-10-13-16-21(25)17-14-11-8-6-7-9-12-15-18-22(26)23-19-20-24/h7-11,13,21,24-25H,2-6,12,14-20H2,1H3,(H,23,26) (5Z,8Z,12R,14Z)-N-(2-Hydroxyethyl)-12-hydroxy-5,8,14-icosatrienamide CCCCCC=CCC(CCC=CCC=CCCCC(=O)NCCO)O 4.500 102124377 PUBCHEM:(102124377) 2 366.301 672 11.203 731131907378521727 731117899535512438 8471 +1 1 0.035 0.035 -490.487 1.000 0.944 142.263 C34H43N3O6 [M + H]+ C34H44N3O6+ HEFYJBZEIVFECQ InChI=1S/C34H43N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-3,7,9-15,21,29,35,38H,4-6,8,16-20,22-25H2,1H3 (S)-6-[1-(3-Hydroxy-propyl)-1,2,3,4-tetrahydro-quinolin-7-yloxymethyl]-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one COC1=CC=CC=C1COCCCOC2=CC=C(C=C2)N3C(CNCC3=O)COC4=CC5=C(CCCN5CCCO)C=C4 4.200 23586140;44401949 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23586140 44401949);PUBMED:(null) 16777282 590.323 672 11.203 731132022973540650 731117899573261178 8472 +1 1 -Infinity -Infinity -450.907 1.000 0.937 191.144 C19H19O4 [M + H]+ C19H20O4+ NIDCQGFSCHTDQY InChI=1S/C19H19O4/c1-13(19(20)23-18-5-3-4-10-22-18)14-6-7-16-12-17(21-2)9-8-15(16)11-14/h3-9,11-13,18H,10H2,1-2H3 CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3[CH][CH][CH]CO3 4.396 78069836;71433811 PUBCHEM:(78069836 71433811) 2 312.135 672 11.204 731131875589891434 731117899611009918 8473 +1 1 0.465 0.465 -137.678 0.834 0.965 90.837 C18H20FN3O5 [M + K]+ C18H20FKN3O5+ MVLAUMUQGRQERL InChI=1S/C18H20FN3O5/c1-10-9-27-17-14-11(16(23)12(18(24)25)8-21(10)14)7-13(19)15(17)20-3-5-22(2,26)6-4-20/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) Levofloxacin N-oxide CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC[N+](CC4)(C)[O-])F)C(=O)O 0.474 10362217;29986034;10970860 PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(10970860 10362217);CHEBI:(183939);SUPERNATURAL:(SN0236439);MESH:(10362217);PUBCHEM:(10362217 29986034 10970860);DSSTox:(DTXSID60151865 DTXSID801316290);PUBMED 137511305318 416.101 672 11.206 731132050907605579 731117899686507394 8474 +1 1 0.515 0.742 -134.300 1.000 1.000 242.363 C21H22O4 [M + H]+ C21H23O4+ LXRVZJFJYYQBCU InChI=1S/C21H22O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-12H,1-5H3 2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC(=C(C=C3)OC)OC 5.300 10958690;71437667 COCONUT:(CNP0304348);SUPERNATURAL:(SN0218255);PUBCHEM:(10958690 71437667);LOTUS:(Q105159048 Q105159049) 271581186 339.159 672 11.207 731131877489911168 731117899762004870 8476 +1 1 0.015 0.015 -210.421 0.966 0.755 87.454 C19H22ClN3O3 [M + K]+ C19H22ClKN3O3+ QEXHARLQKRKKGW InChI=1S/C19H22ClN3O3/c20-15-5-7-16(8-6-15)25-12-18(24)23-9-1-2-13(11-23)10-17-21-19(22-26-17)14-3-4-14/h5-8,13-14H,1-4,9-12H2 2-(4-Chlorophenoxy)-1-(3-((3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl)piperidin-1-yl)ethanone C1CC(CN(C1)C(=O)COC2=CC=C(C=C2)Cl)CC3=NC(=NO3)C4CC4 3.600 90641513 PUBCHEM:(90641513) 2 414.100 673 11.209 731131957412374507 731117899803947914 8478 +1 2 0.010 0.010 -307.914 0.016 1.000 253.146 C19H25O4 [M + Na]+ C19H25NaO4+ FNHMMCDLVYFRPO InChI=1S/C19H25O4/c1-2-21-18(20)14-17(12-11-16-8-4-3-5-9-16)15-23-19-10-6-7-13-22-19/h3-5,8-9,19H,2,6-7,10-13,15H2,1H3 CCOC(=C=C(CCC1=CC=CC=C1)COC2CCCCO2)[O] 3.500 102134241 PUBCHEM:(102134241) 2 340.163 673 11.210 731131867771708724 731117899875251086 8479 +1 1 0.029 0.029 -332.618 1.000 0.971 53.150 C20H23NO4 [M + Na]+ C20H23NNaO4+ IUSBYOOVIDYVNA InChI=1S/C20H23NO4/c1-2-3-14-25-20(23)16-9-11-17(12-10-16)21-19(22)13-15-24-18-7-5-4-6-8-18/h4-12H,2-3,13-15H2,1H3,(H,21,22) 4-(3-Phenoxy-propionylamino)-benzoic acid butyl ester CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CCOC2=CC=CC=C2 3.800 1591573 SUPERNATURAL:(SN0155804);PUBCHEM:(1591573) 1048578 364.152 673 11.212 731131919122573090 731117899912999826 8481 +1 1 -Infinity -Infinity -176.897 1.000 0.999 64.040 C13H9O3 [M + H]+ C13H10O3+ DBZQQVYULDGVAU InChI=1S/C13H9O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H C1=CC=C(C=C1)OC2=CC=CC=C2C(=O)[O] 2.940 134970122 PUBCHEM:(134970122) 2 214.063 673 11.212 731131859584427293 731117899950748566 8482 +1 1 0.069 0.069 -187.807 0.417 1.000 101.047 C17H24FN3O2 [M + Na]+ C17H24FN3NaO2+ IUUFDPKWMIKGRR InChI=1S/C17H24FN3O2/c1-13-5-9-20(10-6-13)15-12-16(19-7-3-2-4-8-19)17(21(22)23)11-14(15)18/h11-13H,2-10H2,1H3 1-(2-Fluoro-4-nitro-5-piperidinophenyl)-4-methylpiperidine CC1CCN(CC1)C2=C(C=C(C(=C2)N3CCCCC3)[N+](=O)[O-])F 4.200 2915746 PUBCHEM:(2915746) 2 344.176 673 11.212 731131866341451048 731117900026246046 8484 +1 1 0.032 0.032 -108.100 1.000 1.000 149.256 C15H12O4 [M + H]+ C15H13O4+ NXTSNFDLQUTBRV InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H 1-(2,5-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one C1=CC=C(C(=C1)C=CC(=O)C2=C(C=CC(=C2)O)O)O 3.200 5805298;3366539 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0043834);BloodExposome:(5805298);SUPERNATURAL:(SN0258075);PUBCHEM:(5805298 3366539);PUBMED:(null) 24117314 257.081 673 11.212 731131885815604653 731117899988497306 8483 +1 1 0.084 0.154 -346.244 1.000 0.928 31.278 C40H46N2O8 [M + Na]+ C40H46N2NaO8+ XNEFHBQMDWILRU InChI=1S/C40H46N2O8/c1-41-11-9-22-15-32(44-3)30(43)19-26(22)28(41)14-25-18-33(45-4)35(47-6)21-31(25)50-36-17-24-13-29-38-23(10-12-42(29)2)16-37(48-7)40(49-8)39(38)27(24)20-34(36)46-5/h15-21,28-29,43H,9-14H2,1-8H3 Thalmelatine CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)OC)OC 6.300 21768959;99772;133562520 COCONUT:(CNP0104749);SUPERNATURAL:(SN0434802);PUBCHEM:(21768959 99772 133562520);DSSTox:(DTXSID90967592);LOTUS:(Q105331590 Q105331589 Q82950193);KNAPSACK:(XNEFHBQMDWILRU-UHFFFAOYSA-N) 137710534674 705.315 673 11.212 731131888084723139 731117900072383394 8485 +1 2 0.040 0.040 -334.093 0.140 0.997 99.975 C15H18FN3O2 [M + H]+ C15H19FN3O2+ WXLSMSZORZMIKB InChI=1S/C15H18FN3O2/c16-12-1-2-14-17-13(11-19(14)9-12)10-18-5-3-15(4-6-18)20-7-8-21-15/h1-2,9,11H,3-8,10H2 8-[(6-Fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane C1CN(CCC12OCCO2)CC3=CN4C=C(C=CC4=N3)F 1.700 53014969 SUPERNATURAL:(SN0422626);PUBCHEM:(53014969) 1048578 292.144 673 11.212 731131876852376949 731117900110132134 8486 +1 1 0.338 0.338 -92.301 1.000 1.000 257.210 C13H16O5 [M + H]+ C13H17O5+ JUIAYCOXGQGLKM InChI=1S/C13H16O5/c1-15-10-8-9(6-5-7-14)11(16-2)13(18-4)12(10)17-3/h5-8H,1-4H3 3-(2,3,4,5-tetramethoxyphenyl)prop-2-enal COC1=C(C(=C(C(=C1)C=CC=O)OC)OC)OC 1.700 101712357;71334530 COCONUT:(CNP0268058);SUPERNATURAL:(SN0175476);PUBCHEM:(101712357 71334530);DSSTox:(DTXSID00762636);LOTUS:(Q82718075 Q105135249) 137710534658 253.107 673 11.213 731131887346525624 731117900156269482 8487 +1 1 0.306 0.306 -190.305 1.000 0.000 46.440 C16H26N2O3 [M + Na]+ C16H26N2NaO3+ ZBBXHNWQVHPBAU InChI=1S/C16H26N2O3/c19-15(17-8-2-1-3-9-17)13-6-10-18(11-7-13)16(20)14-5-4-12-21-14/h13-14H,1-12H2 [1-(Oxolane-2-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone C1CCN(CC1)C(=O)C2CCN(CC2)C(=O)C3CCCO3 0.900 42890624 PUBCHEM:(42890624) 2 317.184 673 11.214 731131895743522335 731117900273709998 8488 +1 1 0.110 0.110 -309.712 1.000 1.000 96.058 C31H57N5O6 [M + H]+ C31H58N5O6+ COWSGJQEDUJBDF InChI=1S/C31H57N5O6/c1-17(2)12-13-32-29(40)22(11)33-26(39)16-24(37)23(14-18(3)4)34-30(41)28(21(9)10)36-31(42)27(20(7)8)35-25(38)15-19(5)6/h17-23,27-28H,12-16H2,1-11H3,(H,32,40)(H,33,39)(H,34,41)(H,35,38)(H,36,42) (4S)-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-3-oxoheptanamide CC(C)CCNC(=O)C(C)NC(=O)CC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C 4.600 101589415 PUBCHEM:(101589415);PUBMED:(null) 66 596.438 673 11.215 731131881772295574 731117900311458738 8491 +1 1 0.721 0.721 -118.600 1.000 1.000 117.800 C32H36N2O6 [M + H]+ C32H37N2O6+ ZQTGNEFTUYHAAU InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2 Nigramide P C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.300 163023494;11432734;72959348;132602695 COCONUT:(CNP0300526);SUPERNATURAL:(SN0477772);PUBCHEM:(163023494 11432734 72959348 132602695);LOTUS:(Q105381741 Q105381742) 271581186 545.265 673 11.215 731131930736600944 731117900353401782 8492 +1 2 0.054 0.054 -358.990 0.061 0.182 86.452 C17H23F3N2O2 [M + H]+ C17H24F3N2O2+ NPORGATXHNRFGX InChI=1S/C17H23F3N2O2/c1-4-11-24-15-12-13(17(18,19)20)7-8-14(15)16(23)21-9-10-22(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,21,23) Flualamide CCN(CC)CCNC(=O)C1=C(C=C(C=C1)C(F)(F)F)OCC=C 3.500 71836 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(71836);DSSTox:(DTXSID70176342 DTXSID90863489) 137506062338 345.179 673 11.215 731131907672123033 731117900395344826 8493 +1 1 0.052 0.052 -509.526 1.000 1.000 86.148 C40H46N2O8 [M + H]+ C40H47N2O8+ NUOHHDAPZZRIHO InChI=1S/C40H46N2O8/c1-41-17-15-28-30(22-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)43-3)19-32-29-21-35(44-4)39(47-7)37(45-5)27(29)14-16-42(32)2/h8-13,20-22,31-32H,14-19,23H2,1-7H3 5,6,7-trimethoxy-1-({4-methoxy-3-[4-({9-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)phenoxy]phenyl}methyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OCO3)OC 6.800 163010890;163010891;163010892;5316527;78384782 COCONUT:(CNP0285985);SUPERNATURAL:(SN0255658);PUBCHEM:(163010890 163010891 163010892 5316527 78384782) 3145730 683.333 673 11.216 731131890735523300 731117900433093566 8494 +1 1 0.471 0.471 -122.660 1.000 1.000 210.626 C21H24O5 [M + H]+ C21H25O5+ HSMDOSKNXLVXIP InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3 Calopiptin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 4.300 9548905;9548906;163187712;134715084;94828221;10428345;10450921;45268387;26113494;26113495;188429;12302263;12302264;12302265;12302266;12302267 COCONUT:(CNP0173484);CHEBI:(65937 65938);SUPERNATURAL:(SN0134200);MESH:(9548905 10450921);PUBCHEM:(9548905 9548906 163187712 134715084 94828221 10428345 10450921 45268387 26113494 26113495 188429 12302263 12302264 12302265 12302266 12302267);DSSTox:(DTXSID60977527);LOTUS:(Q104400215 Q105033116 Q105033114 Q105033112 Q105033117 Q105033111 Q82962717 Q27134438 Q105033109 Q105033113 Q104396372 Q105033107 Q105033108 Q104399510 Q27134436);PUBMED:(null);KNAPSACK:(HSMDOSKNXLVXIP-UHFFFAOYSA-N) 137710534774 357.170 673 11.216 731131889846330841 731117900475036610 8495 +1 1 -Infinity -Infinity -466.513 0.999 0.271 49.496 C17H21O7 [M + Na]+ C17H21NaO7+ VCZPFIKNSSTNAU InChI=1S/C17H21O7/c1-6-21-14(18)11-8-12(15(19)22-7-2)10-13(9-11)23-16(20)24-17(3,4)5/h8-9H,6-7H2,1-5H3 CCOC(=O)C1=CC(=[C]C(=C1)OC(=O)OC(C)(C)C)C(=O)OCC 3.500 101453574 PUBCHEM:(101453574) 2 360.116 673 11.217 731131903284880991 731117900512785350 8496 +1 1 0.028 0.064 -356.827 1.000 1.000 121.884 C35H38N2O6 [M + H]+ C35H39N2O6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 583.281 673 11.218 731131919823021867 731117900554728394 8497 +1 1 0.103 0.103 -230.732 1.000 1.000 154.798 C18H29NO2 [M + H]+ C18H30NO2+ ABXHHEZNIJUQFM InChI=1S/C18H29NO2/c1-14(2)19-12-16(20)13-21-18-11-7-6-10-17(18)15-8-4-3-5-9-15/h6-7,10-11,14-16,19-20H,3-5,8-9,12-13H2,1-2H3 Exaprolol CC(C)NCC(COC1=CC=CC=C1C2CCCCC2)O 4.098 86294903;86308575;76967570;76967572;65485 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0252141);BloodExposome:(65484 65485);MESH:(65485);PUBCHEM:(86294903 86308575 76967570 76967572 65485);DSSTox:(DTXSID20866509);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493479502 292.227 673 11.219 731131894300681745 731117900592477134 8498 +1 1 0.193 0.193 -290.980 1.000 1.000 201.000 C24H29NO3 [M + H]+ C24H30NO3+ JHOJPPWDSHVWBL InChI=1S/C24H29NO3/c1-18-2-4-19(5-3-18)6-7-20-12-14-25(15-13-20)24(26)11-9-21-8-10-22-23(16-21)28-17-27-22/h2-5,8,10,16,20H,6-7,9,11-15,17H2,1H3 3-(1,3-Benzodioxol-5-yl)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one CC1=CC=C(C=C1)CCC2CCN(CC2)C(=O)CCC3=CC4=C(C=C3)OCO4 5.000 24567139 PUBCHEM:(24567139) 2 380.223 673 11.219 731131938785470375 731117900630225874 8499 +1 1 0.093 0.093 -318.956 1.000 1.000 40.937 C32H36N2O6 [M + Na]+ C32H36N2NaO6+ NSCBQUNXXGKTTI InChI=1S/C32H36N2O6/c1-3-5-7-20-39-31(37)23-12-16-27(17-13-23)33-29(35)25-10-9-11-26(22-25)30(36)34-28-18-14-24(15-19-28)32(38)40-21-8-6-4-2/h9-19,22H,3-8,20-21H2,1-2H3,(H,33,35)(H,34,36) Pentyl 4-{[3-({4-[(pentyloxy)carbonyl]anilino}carbonyl)benzoyl]amino}benzoate CCCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)C(=O)NC3=CC=C(C=C3)C(=O)OCCCCC 6.900 3705942 SUPERNATURAL:(SN0253772);PUBCHEM:(3705942) 1048578 567.247 673 11.219 731131906791319156 731117900747666398 8502 +1 1 -Infinity -Infinity -385.183 1.000 0.041 181.082 C20H22NO4 [M + H]+ C20H23NO4+ KOELPMFDNKMYLO InChI=1S/C20H22NO4/c1-19(2)17(12-5-7-14(22)8-6-12)18(20(3,4)21(19)25)13-9-15(23)11-16(24)10-13/h5-11,22-24H,1-4H3 CC1(C(=C(C(N1[O])(C)C)C2=CC(=CC(=C2)O)O)C3=CC=C(C=C3)O)C 2.500 57399293 PUBCHEM:(57399293);PUBMED:(null) 66 341.163 673 11.219 731131935199340433 731117900709917658 8501 +1 1 0.084 0.084 -241.628 1.000 1.000 266.769 C23H26O6 [M + H]+ C23H27O6+ HKVYPGSRVJADQC InChI=1S/C23H26O6/c1-6-12(2)7-8-16-9-15-10-18(25)23(5)20(17(15)11-28-16)19(22(27)29-23)21(26)13(3)14(4)24/h7-14,24H,6H2,1-5H3 Chaetoviridin H CCC(C)C=CC1=CC2=CC(=O)C3(C(=C(C(=O)O3)C(=O)C(C)C(C)O)C2=CO1)C 2.400 53355898;76021165;139583405 COCONUT:(CNP0251739);MiMeDB:(MMDBc0001940);CHEBI:(67620);SUPERNATURAL:(SN0128443);PUBCHEM:(53355898 76021165 139583405);LOTUS:(Q27136087 Q75062082);PUBMED:(null) 1345323106 399.181 673 11.219 731132027625023819 731117900789609442 8503 +1 1 0.388 0.388 -405.267 0.973 0.510 71.836 C25H37NO6 [M + H]+ C25H38NO6+ VRCZWFZJASYQEK InChI=1S/C25H37NO6/c1-17(27)16-26-12-11-19-5-4-6-21(13-20-8-10-23(30)25(14-20)31-3)24(32-18(2)28)15-22(29)9-7-19/h8,10,14,17,19,21-22,24,26-27,29-30H,6-7,9,11-13,15-16H2,1-3H3 9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[(2-hydroxypropyl)amino]ethyl}cyclodec-4-yn-1-yl acetate CC(CNCCC1CCC(CC(C(CC#C1)CC2=CC(=C(C=C2)O)OC)OC(=O)C)O)O 2.700 163100525;163100526;163100527 COCONUT:(CNP0421286);SUPERNATURAL:(SN0397867);PUBCHEM:(163100525 163100526 163100527) 3145730 448.270 673 11.220 731131910935291579 731117900869301226 8505 +1 2 0.075 0.075 -348.605 0.020 0.056 90.005 C32H65NO11 [M + H]+ C32H66NO11+ XEXUZDAOYNFNDV InChI=1S/C32H65NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(40)33(26-43-24-30(38)22-41-20-28(36)18-34)27-44-25-31(39)23-42-21-29(37)19-35/h28-31,34-39H,2-27H2,1H3 N,N-Bis[[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]methyl]stearamide CCCCCCCCCCCCCCCCCC(=O)N(COCC(COCC(CO)O)O)COCC(COCC(CO)O)O 3.900 3024156 NORMAN:(NS00065605);PUBCHEM:(3024156);DSSTox:(DTXSID80915880) 137439215618 640.464 673 11.221 731131928018691918 731117900907049966 8506 +1 1 0.493 0.661 -51.942 1.000 1.000 72.126 C19H18O7 [M + H]+ C19H19O7+ QEWSAPKRFOFQIU InChI=1S/C19H18O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)19(25-4)18(17)21/h5-9,21H,1-4H3 5-Hydroxy-3'4'67-Tetramethoxyflavone COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC 3.300 152430 COCONUT:(CNP0350044);LIPIDMAPS:(LMPK12111243);SUPERNATURAL:(SN0303540);MESH:(152430);FooDB:(FDB016703);PUBCHEM:(152430);DSSTox:(DTXSID50176163);LOTUS:(Q83046487);PUBMED:(null);KNAPSACK:(QEWSAPKRFOFQIU-UHFFFAOYSA-N) 140394889302 359.113 673 11.222 731131911862232814 731117900986741750 8508 +1 1 0.105 0.105 -588.420 1.000 1.000 44.951 C26H37N7O8 [M + Na]+ C26H37N7NaO8+ NQQOGLYNEGZYPJ InChI=1S/C26H37N7O8/c1-5-7-16-20(35)24(39)29-14(4)25-32-18(11-41-25)22(37)30-15(6-2)21(36)27-9-17(28-12-34)26(40)33-10-13(3)8-19(33)23(38)31-16/h11-17,19H,5-10H2,1-4H3,(H,27,36)(H,28,34)(H,29,39)(H,30,37)(H,31,38) CCCC1C(=O)C(=O)NC(C2=NC(=CO2)C(=O)NC(C(=O)NCC(C(=O)N3CC(CC3C(=O)N1)C)NC=O)CC)C -0.100 134131225;163111664 COCONUT:(CNP0432040);SUPERNATURAL:(SN0252666);PUBCHEM:(134131225 163111664);PUBMED 3145794 598.261 673 11.223 731131920435390263 731117901108376578 8511 +1 1 0.658 0.658 -94.767 1.000 1.000 284.922 C13H16O3 [M + H]+ C13H17O3+ WACVTIABRPEUPH InChI=1S/C13H16O3/c1-5-6-7-10-8-12(15-3)13(16-4)9-11(10)14-2/h5-9H,1H2,2-4H3 1-(buta-1,3-dien-1-yl)-2,4,5-trimethoxybenzene COC1=CC(=C(C=C1C=CC=C)OC)OC 2.928 15790736;85447604;91751384 COCONUT:(CNP0271941);SUPERNATURAL:(SN0404739);PUBCHEM:(15790736 85447604 91751384);LOTUS:(Q105300132 Q105300138 Q105300137);PUBMED:(null) 271581250 221.118 673 11.223 731131966249773059 731117901062239230 8510 +1 1 0.605 0.605 -97.095 1.000 0.995 44.345 C24H32O7 [M + Na]+ C24H32NaO7+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 455.205 673 11.224 731131911073703622 731117901146125318 8512 +1 1 0.037 0.037 -577.773 0.999 0.535 62.224 C33H38N2O7 [M + K]+ C33H38KN2O7+ PUZGZFDZPYTBGL InChI=1S/C33H38N2O7/c36-29(20-25(18-23-10-4-1-5-11-23)34-31(37)22-40-26-14-8-3-9-15-26)28(19-24-12-6-2-7-13-24)35-33(38)42-30-21-41-32-27(30)16-17-39-32/h1-15,25,27-30,32,36H,16-22H2,(H,34,37)(H,35,38) [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-3-hydroxy-5-[(2-phenoxyacetyl)amino]-1,6-diphenylhexan-2-yl]carbamate C1COC2C1C(CO2)OC(=O)NC(CC3=CC=CC=C3)C(CC(CC4=CC=CC=C4)NC(=O)COC5=CC=CC=C5)O 4.800 5742970;44346730 BloodExposome:(5742970);PUBCHEM:(5742970 44346730);PUBMED:(null) 4194370 613.232 673 11.224 731131943025911754 731117901284537362 8515 +1 1 0.355 0.355 -240.747 1.000 1.000 109.390 C33H38N2O7 [M + H]+ C33H39N2O7+ QHDZEMRVUUTUAM InChI=1S/C33H38N2O7/c1-4-5-16-34(18-22-6-11-25(39-2)12-7-22)30(36)20-35-19-27(24-10-15-28-29(17-24)42-21-41-28)31(33(37)38)32(35)23-8-13-26(40-3)14-9-23/h6-15,17,27,31-32H,4-5,16,18-21H2,1-3H3,(H,37,38) (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid CCCCN(CC1=CC=C(C=C1)OC)C(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5 2.600 22322856;54227912 PUBCHEM:(22322856 54227912) 2 575.276 673 11.224 731131973606582332 731117901188068362 8513 +1 1 0.047 0.047 -519.942 1.000 0.998 48.872 C33H38N2O7 [M + Na]+ C33H38N2NaO7+ OBZHVYYUZCWARA InChI=1S/C33H38N2O7/c1-40-28-17-27-25(16-26(38)33(42-27)22-13-20(4-3-11-36)32(39)29(15-22)41-2)30-19(7-9-35-10-8-34-18-35)12-21-14-23(37)5-6-24(21)31(28)30/h5-6,8,10,13-15,17,19,26,33-34,36-39H,3-4,7,9,11-12,16,18H2,1-2H3 COC1=CC(=CC(=C1O)CCCO)C2C(CC3=C4C(CC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)CCN6CNC=C6)O 4.300 163153082;163153083;163153084;163153085 COCONUT:(CNP0459692);PUBCHEM:(163153082 163153083 163153084 163153085) 2097154 597.258 673 11.224 731132037011876237 731117901242594318 8514 +1 1 0.059 0.059 -290.956 0.999 0.993 9.651 C19H23NO3 [M + Na]+ C19H23NNaO3+ NNOZHRVXPMQOLS InChI=1S/C19H23NO3/c21-16(14-20-12-6-7-13-20)15-22-18-10-4-5-11-19(18)23-17-8-2-1-3-9-17/h1-5,8-11,16,21H,6-7,12-15H2 1-(o-Phenoxyphenoxy)-3-pyrrolidinyl-2-propanol C1CCN(C1)CC(COC2=CC=CC=C2OC3=CC=CC=C3)O 3.300 212584 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(212584);DSSTox:(DTXSID60947467) 137506062338 336.158 673 11.224 731131913514788602 731117901385200666 8517 +1 1 0.895 0.991 -10.884 1.000 1.000 136.665 C19H23NO3 [M + H]+ C19H24NO3+ HFKLKVAMFMBFCX InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,6-dien-1-one C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 4.226 85101233;10041277 COCONUT:(CNP0326642);SUPERNATURAL:(SN0124145);MESH:(10041277);PUBCHEM:(85101233 10041277);LOTUS:(Q105027373 Q105027372);PUBMED:(null) 271581254 314.176 673 11.224 731131970649597966 731117901343257622 8516 +1 1 0.032 0.032 -359.045 1.000 1.000 150.806 C27H39NO8 [M + H]+ C27H40NO8+ DKAJJLPTJBSTIK InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32) 17-Hydroxy-Isomigrastatin CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C)OC)O 1.700 101765558;162901717;162901718;10118106;73000108;11540678 COCONUT:(CNP0169871);SUPERNATURAL:(SN0067810);PUBCHEM:(101765558 162901717 162901718 10118106 73000108 11540678);LOTUS:(Q104982960 Q75067880) 271581186 506.275 674 11.226 731131982548838551 731117901469086754 8519 +1 1 0.085 0.085 -291.310 0.941 0.795 13.150 C26H28N4O4 [M + K]+ C26H28KN4O4+ WWCLIIDYSGNTQD InChI=1S/C26H28N4O4/c1-29(2)23-14-12-22(13-15-23)26(33)30(17-20-8-10-21(11-9-20)25(32)28-34)18-24(31)27-16-19-6-4-3-5-7-19/h3-15,34H,16-18H2,1-2H3,(H,27,31)(H,28,32) N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide CN(C)C1=CC=C(C=C1)C(=O)N(CC2=CC=C(C=C2)C(=O)NO)CC(=O)NCC3=CC=CC=C3 2.600 134812689 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134812689);PUBMED:(null) 16777282 499.173 674 11.226 731132052979591777 731117901515224102 8520 +1 1 0.152 0.152 -272.452 0.965 0.006 255.018 C31H44O9 [M + K]+ C31H44KO9+ LIQJKMQDINZRDH InChI=1S/C31H44O9/c1-14(2)18(6)36-26-23-22(29(23,10)11)25(38-20(8)33)17(5)27(35)30-13-16(4)28(39-21(9)34)31(30,40-30)12-15(3)24(26)37-19(7)32/h12,14,16-17,22-26,28H,6,13H2,1-5,7-11H3 CC1CC23C(=O)C(C(C4C(C4(C)C)C(C(C(=CC2(C1OC(=O)C)O3)C)OC(=O)C)OC(=C)C(C)C)OC(=O)C)C 3.619 TeroMol:(TKC209815) 8388608 599.264 674 11.227 731131970959976473 731117901557167146 8521 +1 1 0.225 0.410 -168.854 1.000 0.500 175.862 C25H32O8 [M + H3N + H]+ C25H36NO8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 478.244 674 11.228 731131978329368670 731117901599110190 8522 +1 1 0.276 0.622 -138.942 1.000 1.000 120.531 C25H32O8 [M + Na]+ C25H32NaO8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 483.199 674 11.228 731132219623485213 731117901641053234 8523 +1 1 0.074 0.074 -183.693 1.000 1.000 189.744 C21H28O6 [M + H]+ C21H29O6+ BQBCCTYBKVNOPS InChI=1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3 Rhipocephalin CC(=CC=CC(=CCC(C(=COC(=O)C)C=COC(=O)C)OC(=O)C)C)C 4.500 163011756;163011757;5281528;442389 COCONUT:(CNP0286974);TeroMol:(TKC135579 TKC041173);CHEBI:(8827);SUPERNATURAL:(SN0032331);KEGG:(C09714);PUBCHEM:(163011756 163011757 5281528 442389);DSSTox:(DTXSID20415132);KNAPSACK:(BQBCCTYBKVNOPS-UHFFFAOYSA-N) 137450488114 377.196 674 11.229 731131973463975985 731117901678801974 8524 +1 3 0.041 0.041 -349.584 0.018 0.185 52.921 C32H36N6O4 [M + Na]+ C32H36N6NaO4+ NBTNHSGBRGTFJS InChI=1S/C32H36N6O4/c1-22-7-6-8-23(2)30(22)42-32(39)38(27-14-13-26(40-4)21-28(27)41-5)29-15-16-33-31(35-29)34-24-9-11-25(12-10-24)37-19-17-36(3)18-20-37/h6-16,21H,17-20H2,1-5H3,(H,33,34,35) 2,6-Dimethylphenyl (2,4-dimethoxyphenyl)(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)carbamate CC1=C(C(=CC=C1)C)OC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C 5.900 11844351 PUBCHEMANNOTATIONBIO:(null);CHEBI:(94644);PUBCHEM:(11844351);PUBMED:(null) 16777314 591.271 674 11.229 731132018603075840 731117901758493754 8525 +1 1 0.047 0.047 -282.458 0.966 1.000 104.690 C13H25F2N3O2 [M + Na]+ C13H25F2N3NaO2+ QDIFGOVUVTTXDP InChI=1S/C13H25F2N3O2/c1-16-13(17-10-12(14)15)18-6-4-11(5-7-18)20-9-3-8-19-2/h11-12H,3-10H2,1-2H3,(H,16,17) N-(2,2-difluoroethyl)-4-(3-methoxypropoxy)-N'-methylpiperidine-1-carboximidamide CN=C(NCC(F)F)N1CCC(CC1)OCCCOC 1.200 109509745 PUBCHEM:(109509745) 2 316.182 674 11.231 731131982242654347 731117901796242494 8527 +1 1 0.268 0.268 -189.097 1.000 0.998 182.959 C24H30O7 [M + H]+ C24H31O7+ NAYZFNHRASGLRI InChI=1S/C24H30O7/c1-13-15(10-20(27-4)24(29-6)21(13)28-5)23-17-12-30-22(16(17)11-31-23)14-7-8-18(25-2)19(9-14)26-3/h7-10,16-17,22-23H,11-12H2,1-6H3 1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxy-2-methylphenyl)-hexahydrofuro[3,4-c]furan CC1=C(C(=C(C=C1C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC)OC)OC 3.300 163017050;163017051 COCONUT:(CNP0292881);SUPERNATURAL:(SN0240600);PUBCHEM:(163017050 163017051);LOTUS:(Q105176656) 271581186 431.207 674 11.232 731132016384289004 731117901838185538 8528 +1 1 0.056 0.089 -422.545 0.950 0.002 78.280 C36H45N5O5 [M + Na]+ C36H45N5NaO5+ GBRVPIBAPYVZMY InChI=1S/C36H45N5O5/c1-21-13-22(2)15-26(14-21)19-31(34(44)39-30(33(38)43)18-25-9-6-5-7-10-25)40-35(45)32-11-8-12-41(32)36(46)29(37)20-28-23(3)16-27(42)17-24(28)4/h5-7,9-10,13-17,29-32,42H,8,11-12,18-20,37H2,1-4H3,(H2,38,43)(H,39,44)(H,40,45) Dmt-Pro-3,5Dmp-Phe-NH2 CC1=CC(=CC(=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C3CCCN3C(=O)C(CC4=C(C=C(C=C4C)O)C)N)C 4.000 16736676 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16736676);PUBMED:(null) 16777282 650.329 674 11.233 731132047053040139 731117901880128582 8529 +1 1 0.062 0.062 -501.193 1.000 0.976 77.931 C39H46N2O7 [M + H]+ C39H47N2O7+ DXXYTRVGRHKWQU InChI=1S/C39H46N2O7/c1-40-16-14-27-21-35(44-4)37(46-6)23-30(27)32(40)18-25-8-11-29(12-9-25)48-39-20-26(10-13-34(39)43-3)19-33-31-24-38(47-7)36(45-5)22-28(31)15-17-41(33,2)42/h8-13,20-24,32-33H,14-19H2,1-7H3 1-[(3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-olate CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CC[N+]5(C)[O-])OC)OC)OC)OC)OC 6.500 163033293;163033294;102402640 COCONUT:(CNP0312355);PUBCHEM:(163033293 163033294 102402640) 2097154 655.338 674 11.233 731131976601315399 731117901917877322 8530 +1 1 0.046 0.046 -569.780 1.000 0.996 25.765 C39H46N2O7 [M + Na]+ C39H46N2NaO7+ DXXYTRVGRHKWQU InChI=1S/C39H46N2O7/c1-40-16-14-27-21-35(44-4)37(46-6)23-30(27)32(40)18-25-8-11-29(12-9-25)48-39-20-26(10-13-34(39)43-3)19-33-31-24-38(47-7)36(45-5)22-28(31)15-17-41(33,2)42/h8-13,20-24,32-33H,14-19H2,1-7H3 1-[(3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-olate CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CC[N+]5(C)[O-])OC)OC)OC)OC)OC 6.500 163033293;163033294;102402640 COCONUT:(CNP0312355);PUBCHEM:(163033293 163033294 102402640) 2097154 677.320 674 11.233 731131977184323666 731117901955626062 8531 +1 1 0.016 0.016 -457.572 1.000 1.000 117.575 C26H37NO4 [M + H]+ C26H38NO4+ IGJZWRNLGLPQPE InChI=1S/C26H37NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,20-21,27H,12-15,17-18H2,1-5H3 [(3,4-dimethoxyphenyl)methyl][3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]amine CC1(CC(CCO1)C(CCNCC2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3OC)C 4.500 7077759;7077760;7077761;7077762;7077763;7077764;7077765;7077766;3147831 COCONUT:(CNP0186264);SUPERNATURAL:(SN0144968);PUBCHEM:(7077759 7077760 7077761 7077762 7077763 7077764 7077765 7077766 3147831) 3145730 428.280 674 11.234 731132042804210106 731117902035317846 8533 +1 1 0.007 0.007 -513.727 1.000 1.000 177.305 C19H29N3O5 [M + Na]+ C19H29N3NaO5+ CCMLNPGACWPGOW InChI=1S/C19H29N3O5/c1-12-4-3-5-21-14(12)10-20-11-16-18(24)19-15(27-16)8-13(26-19)9-17(23)22-6-7-25-2/h3-5,13,15-16,18-20,24H,6-11H2,1-2H3,(H,22,23) 2-[6-hydroxy-5-({[(3-methylpyridin-2-yl)methyl]amino}methyl)-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide CC1=C(N=CC=C1)CNCC2C(C3C(O2)CC(O3)CC(=O)NCCOC)O -0.500 163071688;100662717 COCONUT:(CNP0367054);SUPERNATURAL:(SN0041994);PUBCHEM:(163071688 100662717);PUBMED 3145794 402.200 674 11.234 731132008490608854 731117902081455194 8534 +1 1 0.120 0.120 -137.302 1.000 1.000 68.478 C14H12O3 [M + H]+ C14H13O3+ YQDFIFFQSXMDIJ InChI=1S/C14H12O3/c1-15-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14(12)17-13/h3-8H,1-2H3 2,8-Dimethoxydibenzofuran COC1=CC2=C(C=C1)OC3=C2C=C(C=C3)OC 3.207 458262 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(458262);DSSTox:(DTXSID00332494) 137506062338 229.086 674 11.234 731132010885556449 731117902161146974 8535 +1 1 0.204 0.673 -133.476 1.000 1.000 205.619 C25H32O8 [M + H]+ C25H33O8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 461.217 674 11.234 731132044335131100 731117902207284322 8537 +1 1 0.031 0.031 -591.194 1.000 1.000 61.120 C35H45N3O6 [M + H]+ C35H46N3O6+ ZBADYPWHOVIUSC InChI=1S/C35H45N3O6/c1-40-19-6-18-37-17-5-9-27-11-14-32(22-33(27)37)44-26-30-23-36-24-35(39)38(30)29-12-15-31(16-13-29)43-21-7-20-42-25-28-8-3-4-10-34(28)41-2/h3-4,8,10-16,22,30,36H,5-7,9,17-21,23-26H2,1-2H3 (6R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-({[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]oxy}methyl)piperazin-2-one COCCCN1CCCC2=C1C=C(C=C2)OCC3CNCC(=O)N3C4=CC=C(C=C4)OCCCOCC5=CC=CC=C5OC 4.800 11387864 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11387864);PUBMED:(null) 16777282 604.339 674 11.235 731131952697976800 731117902249227366 8538 +1 1 0.304 0.304 -272.144 1.000 1.000 97.032 C33H38N2O6 [M + H]+ C33H39N2O6+ CFMGHURNJYGOCF InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2 1-[4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 5.200 73100953;11786264 COCONUT:(CNP0422168);SUPERNATURAL:(SN0044337);PUBCHEM:(73100953 11786264);LOTUS:(Q104956733 Q104956731) 271581186 559.281 674 11.236 731131972725778469 731117902328919150 8540 +1 1 0.637 0.782 -80.895 1.000 1.000 296.375 C12H16O3 [M + H]+ C12H17O3+ RKFAZBXYICVSKP InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 A-Asarone CC=CC1=CC(=C(C=C1OC)OC)OC 2.792 5281758;636822;17903 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0031469 HMDB0246912);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(636822 5281758 17903);SUPERNATURAL:(SN0327662);HSDB:(2883-98-9);MESH:(17903 636822 5281758);FooDB:(FDB008006);PUBCHEM:(5281758 636822 17903);COCONUT:(CNP0204500);NORMAN:(NS00018012 NS00076210);CHEBI:(10353 68146 78308 78309);KEGG:(C10430 C17846);DSSTox:(DTXSID00871878 DTXSID20197784 DTXSID601020057);LOTUS:(Q105238396 Q27089385 Q419658);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(RKFAZBXYICVSKP-UHFFFAOYSA-N) 138503521150 209.117 674 11.236 731131987464562861 731117902291170410 8539 +1 1 0.045 0.045 -425.134 1.000 1.000 146.908 C20H23NO4 [M + H]+ C20H24NO4+ IKZYPGQHZBTYBP InChI=1S/C20H23NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-7,10-12,21H,8-9H2,1-4H3 1-(3,4-Dimethoxybenzyl)-2,3-dihydro-6,7-dimethoxyisoquinolinium chloride COC1=C(C=C(C=C1)CC2=C3C=C(C(=CC3=CCN2)OC)OC)OC 2.800 418320 NORMAN:(NS00065817);PUBCHEM:(418320);DSSTox:(DTXSID20916078) 137439215618 342.171 674 11.236 731131982804691106 731117902370862194 8541 +1 1 0.237 0.237 -333.146 1.000 1.000 104.559 C19H23NO4 [M + H]+ C19H24NO4+ ACYZUSXNAUBAQT InChI=1S/C19H23NO4/c1-12-6-8-20(9-7-12)19(22)14(3)23-15-4-5-16-13(2)10-18(21)24-17(16)11-15/h4-5,10-12,14H,6-9H2,1-3H3 4-methyl-7-{[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxy}-2H-chromen-2-one CC1CCN(CC1)C(=O)C(C)OC2=CC3=C(C=C2)C(=CC(=O)O3)C 3.630 928765;928766;3766169 COCONUT:(CNP0364211);SUPERNATURAL:(SN0002266);PUBCHEM:(928765 928766 3766169) 3145730 330.170 674 11.236 731132145749208487 731117902408610934 8542 +1 1 0.199 0.293 -134.763 1.000 1.000 173.614 C18H39NO3 [M + H]+ C18H40NO3+ AERBNCYCJBRYDG InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3 Phytosphingosine CCCCCCCCCCCCCCC(C(C(CO)N)O)O 4.600 15971470;129630743;58312003;100977523;56927898;89371037;153708995;131698681;11099168;11290089;10892490;10892491;10936149;123143330;122121;248575;12314234;11544231;11688287;71357922 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0004610 HMDB0304183);MiMeDB:(MMDBc0000605 MMDBc0054955);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(122121);LIPIDMAPS:(LMSP01030001);SUPERNATURAL:(SN0003610);MESH:(122121 10892491 11099168 11544231);FooDB:(FDB023381 FDB030507);PUBCHEM:(15971470 129630743 58312003 100977523 56927898 89371037 153708995 131698681 11099168 11290089 10892490 10892491 10936149 123143330 122121 248575 12314234 11544231 11688287 71357922);COCONUT:(CNP0274802);NORMAN:(NS00009822 NS00076877);METACYC:(PHYTOSPINGOSINE);PLANTCYC:(PHYTOSPINGOSINE);CHEBI:(73479 177499 46961 191244 64124);KEGG:(C12144);DSSTox:(DTXSID10447442 DTXSID10781959 DTXSID50580529 DTXSID60165725 DTXSID70447443 DTXSID70598247 DTXSID80203951 DTXSID80289957 DTXSID80487436);LOTUS:(Q3746193 Q77310132);YMDB:(YMDB01101 YMDB00285);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(AERBNCYCJBRYDG-UHFFFAOYSA-N) 141590727038 318.301 674 11.236 731132016782747895 731117902446359674 8543 +1 1 0.619 0.619 -80.470 1.000 0.999 60.687 C23H30O6 [M + Na]+ C23H30NaO6+ ZOPUPXKPXCSWAE InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3 (S)-Virolongin B CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC 5.200 14352168;91734155;153910 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0206777);HMDB:(HMDB0036462);CHEBI:(175219);SUPERNATURAL:(SN0476095);FooDB:(FDB015355);PUBCHEM:(14352168 91734155 153910);DSSTox:(DTXSID50925557 DTXSID801318008);LOTUS:(Q82899909 Q103786460);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 425.194 674 11.236 731132055378733698 731117902484108414 8544 +1 1 0.083 0.083 -413.343 0.856 0.858 37.636 C26H21ClN10O2 [M + Na]+ C26H21ClN10NaO2+ YGQQLNQKNAXOKN InChI=1S/C26H21ClN10O2/c27-20-9-12-23(37-16-28-33-36-37)19(15-20)8-13-24(38)30-22(14-17-4-2-1-3-5-17)26(39)29-21-10-6-18(7-11-21)25-31-34-35-32-25/h1-13,15-16,22H,14H2,(H,29,39)(H,30,38)(H,31,32,34,35) (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenyl-N-[4-(2H-tetrazol-5-yl)phenyl]propanamide C1=CC=C(C=C1)CC(C(=O)NC2=CC=C(C=C2)C3=NNN=N3)NC(=O)C=CC4=C(C=CC(=C4)Cl)N5C=NN=N5 3.700 87463817;59402039;59402164;68471234;68477133 PUBCHEMANNOTATIONBIO;PUBCHEM:(87463817 59402039 59402164 68471234 68477133);PUBMED 16777282 563.143 674 11.237 731132041218763182 731117902559605894 8546 +1 1 0.332 0.332 -152.367 1.000 1.000 108.233 C16H21NO2 [M + H]+ C16H22NO2+ OXLUDJDNYUIQJO InChI=1S/C16H21NO2/c18-16(13-3-4-13)14-5-7-15(8-6-14)19-12-11-17-9-1-2-10-17/h5-8,13H,1-4,9-12H2 Cyclopropyl(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)methanone C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C3CC3 2.600 93727246 PUBCHEM:(93727246) 2 260.165 674 11.238 731132047539579411 731117902597354634 8547 +1 1 0.098 0.240 -325.876 1.000 1.000 127.745 C31H35NO7 [M + H]+ C31H36NO7+ XAJNMHOSFYGLNU InChI=1S/C31H35NO7/c1-4-6-16-37-23-13-10-21(11-14-23)29(33)27-28(32(31(35)30(27)34)20-24-9-8-18-38-24)22-12-15-25(26(19-22)36-3)39-17-7-5-2/h8-15,18-19,28,33H,4-7,16-17,20H2,1-3H3 (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC(=C(C=C4)OCCCC)OC)O 6.000 16429120;5941482;27301361;27301363;3860380 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429120 5941482 27301361 27301363 3860380) 67108866 534.249 674 11.238 731132251269509191 731117902639297678 8548 +1 1 0.156 0.156 -288.518 1.000 1.000 82.992 C21H30N2O3 [M + H]+ C21H31N2O3+ KABNZATUVCFVAM InChI=1S/C21H30N2O3/c1-3-7-20-10-22-12-21(8-4-2,19(20)24)13-23(11-20)18(22)15-5-6-16-17(9-15)26-14-25-16/h5-6,9,18-19,24H,3-4,7-8,10-14H2,1-2H3 2-(2H-1,3-benzodioxol-5-yl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1³,⁷]decan-6-ol CCCC12CN3CC(C1O)(CN(C2)C3C4=CC5=C(C=C4)OCO5)CCC 3.500 1785032;1785033 COCONUT:(CNP0253801);SUPERNATURAL:(SN0180020);PUBCHEM:(1785032 1785033) 3145730 359.233 674 11.240 731132049598982719 731117902718989462 8550 +1 1 0.119 0.297 -180.933 1.000 0.993 28.105 C16H21NO2 [M + Na]+ C16H21NNaO2+ VQRMWYSVDQFYBE InChI=1S/C16H21NO2/c1-16(2,19)13-17-15(18)12-8-4-7-11-14-9-5-3-6-10-14/h3-10,12,19H,11,13H2,1-2H3,(H,17,18) N-(2-hydroxy-2-methylpropyl)-6-phenylhexa-2,4-dienamide CC(C)(CNC(=O)C=CC=CCC1=CC=CC=C1)O 2.500 6449397;3078192 COCONUT:(CNP0301634);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0397508);PUBCHEM:(6449397 3078192);LOTUS:(Q111241379);PUBMED:(null) 338690114 282.147 674 11.241 731132048688818712 731117902752543898 8551 +1 1 0.375 0.486 -102.054 1.000 1.000 251.870 C14H18O4 [M + H]+ C14H19O4+ OZQYZUMHJKYJEK InChI=1S/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3 Methylripariochromene A CC1(C=CC2=CC(=C(C(=C2O1)OC)OC)OC)C 2.800 441969 COCONUT:(CNP0192084);CHEBI:(6891);SUPERNATURAL:(SN0279477);PUBCHEM:(441969);LOTUS:(Q27107352);KNAPSACK:(OZQYZUMHJKYJEK-UHFFFAOYSA-N) 271581234 251.128 675 11.243 731132000315910328 731117902794486942 8552 +1 1 0.197 0.197 -344.856 0.996 0.999 176.156 C26H31NO5 [M + Na]+ C26H31NNaO5+ RCWPSTBWUZGDRM InChI=1S/C26H31NO5/c1-5-31-15-7-14-27-23(19-10-8-17(3)9-11-19)22(25(29)26(27)30)24(28)20-12-13-21(32-6-2)18(4)16-20/h8-13,16,23,28H,5-7,14-15H2,1-4H3 (5R)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione CCOCCCN1C(C(=C(C2=CC(=C(C=C2)OCC)C)O)C(=O)C1=O)C3=CC=C(C=C3)C 4.600 7829949;7829950;5826043;3437618 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(7829949 7829950 5826043 3437618) 67108866 460.210 675 11.243 731132038148532643 731117902836429986 8553 +1 1 0.093 0.093 -182.829 1.000 1.000 225.107 C16H21NO [M + H]+ C16H22NO+ FOAKNWSNLWCNHO InChI=1S/C16H21NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,8-9,14H2,1-3H3,(H,17,18) N-(2-methylpropyl)dodeca-2,4-dien-8,10-diynamide CC#CC#CCCC=CC=CC(=O)NCC(C)C 3.700 15609886;11160877;11651673;71337744 COCONUT:(CNP0183160);LIPIDMAPS:(LMFA08020379);SUPERNATURAL:(SN0090892);PUBCHEM:(15609886 11160877 11651673 71337744);DSSTox:(DTXSID60765421);LOTUS:(Q104998647 Q104998648 Q104998652 Q104998651 Q82722479);PUBMED:(null) 139858018370 244.170 675 11.244 731132056507001485 731117902878373030 8554 +1 1 0.040 0.096 -320.855 1.000 1.000 165.445 C39H46N2O6 [M + H]+ C39H47N2O6+ UHYCXSGUNAWVBW InChI=1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3 1-[(3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)OC)OC)OC 7.000 14137099;185953;200521;362565;494540 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0241360);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(188627);SUPERNATURAL:(SN0370944);PUBCHEM:(14137099 185953 200521 362565 494540);DSSTox:(DTXSID30975055 DTXSID50176486);LOTUS:(Q82959550);PUBMED:(null) 137794420834 639.343 675 11.244 731132066158095107 731117902920316074 8555 +1 1 0.125 0.199 -113.236 1.000 1.000 96.960 C14H23NO [M + H]+ C14H24NO+ OBMHOOZXZMQKRR InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4,8-11,13H,1,5-7,12H2,2-3H3,(H,15,16) CC(C)CNC(=O)C=CC=CCCCC=C 3.615 LIPIDMAPS:(LMFA08020364) 2147483648 222.186 675 11.246 731132017323813114 731117903000007858 8557 +1 1 0.060 0.087 -597.564 1.000 0.885 58.859 C35H40N2O7 [M + H]+ C35H41N2O7+ DSJRPCHHGSEPEB InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40) 3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-3-(4-methoxyphenyl)-N-[2-(pyridin-2-yl)ethyl]propanamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O 5.500 163079493;135640363 COCONUT:(CNP0384561);SUPERNATURAL:(SN0074176);PUBCHEM:(163079493 135640363) 3145730 601.292 675 11.247 731132036240124290 731117903046145206 8558 +1 1 0.355 0.409 -204.907 1.000 1.000 238.997 C22H41NO3 [M + H]+ C22H42NO3+ CKNOIIXFUKKRIC InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h6-7,9-10,24-25H,2-5,8,11-21H2,1H3 9,12-Octadecadienamide, N,N-bis(2-hydroxyethyl)-, (9Z,12Z)- CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO 5.100 9976267;6366410;42017 NORMAN:(NS00013839);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9976267 6366410 42017);DSSTox:(DTXSID601033157 DTXSID9042099) 137506324482 368.316 675 11.248 731132042846153156 731117903125836986 8559 +1 1 0.018 0.018 -601.636 0.993 0.886 61.700 C37H47N3O7 [M + H]+ C37H48N3O7+ ZLXZQYNQGPJTEK InChI=1S/C37H47N3O7/c1-36(2,3)40-33(43)28-20-14-13-19-27(28)22-31(41)29(21-25-15-9-7-10-16-25)38-34(44)30(39-35(45)47-37(4,5)6)23-32(42)46-24-26-17-11-8-12-18-26/h7-20,29-31,41H,21-24H2,1-6H3,(H,38,44)(H,39,45)(H,40,43) benzyl (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-{[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}propanoate CC(C)(C)NC(=O)C1=CC=CC=C1CC(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)OCC3=CC=CC=C3)NC(=O)OC(C)(C)C)O 5.200 455643;488071;49823239 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(455643 488071 49823239);PUBMED:(null) 16777282 646.349 675 11.249 731132022008850719 731117903163585726 8561 +1 1 0.424 0.424 -269.229 1.000 1.000 37.543 C26H48NO7P [M + H]+ C26H49NO7P+ WKQNRCYKYCKESD InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/p+1 2-[hydroxy-[2-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O 4.400 5313992;5313993;134776142;134776143;25200367;139292124;139292123;78384344;24779469;24779470 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0010388);BloodExposome:(24779469);LIPIDMAPS:(LMGP01050038);SUPERNATURAL:(SN0412862);FooDB:(FDB027539);PUBCHEM:(5313992 5313993 134776142 134776143 25200367 139292124 139292123 78384344 24779469 24779470);GNPS:(CCMSLIB00003109450);METACYC:(CPD-8348);CHEBI:(133456 88697);LOTUS:(Q115948052 Q27160591);PUBCHEMANNOTATIONDRUG:(null);LIPID:(LPC(18:3));PUBMED:(null) 7303338090 518.325 675 11.250 731132052161702495 731117903205528770 8562 +1 1 0.033 0.033 -535.314 1.000 0.919 34.914 C40H44N2O7 [M + Na]+ C40H44N2NaO7+ BSEREUYHFDTZAR InChI=1S/C40H44N2O7/c1-26(2)31-17-18-40(25-46-35(43)28-11-7-6-8-12-28)33(47-36(44)29-13-9-19-41-23-29)21-27(3)15-16-32-38(4,49-32)22-34(39(31,40)5)48-37(45)30-14-10-20-42-24-30/h6-14,19-21,23-24,32-34H,15-18,22,25H2,1-5H3 CC1=CC(C2(CCC(=C(C)C)C2(C(CC3(C(O3)CC1)C)OC(=O)C4=CN=CC=C4)C)COC(=O)C5=CC=CC=C5)OC(=O)C6=CN=CC=C6 6.984 LOTUS:(Q113960090) 268435456 687.305 675 11.250 731132058461547167 731117903243277510 8563 +1 1 0.032 0.064 -320.694 1.000 0.617 43.344 C37H42N2O6 [M + H]+ C37H43N2O6+ BURJAQFYNVMZDV InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3 Daurisoline CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC 6.400 124511419;5316323;125037915;13895814;13895815;51106 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0291444);HMDB:(HMDB0250882);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(51106);CHEBI:(184038);SUPERNATURAL:(SN0035947);MESH:(51106);PUBCHEM:(124511419 5316323 125037915 13895814 13895815 51106);DSSTox:(DTXSID40220841);LOTUS:(Q72461464);PUBMED:(null);KNAPSACK:(BURJAQFYNVMZDV-UHFFFAOYSA-N) 137798615166 611.312 675 11.251 731132037196425624 731117903318774990 8565 +1 1 0.054 0.085 -535.976 0.992 0.017 15.313 C35H40N2O7 [M + Na]+ C35H40N2NaO7+ DSJRPCHHGSEPEB InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40) 3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-3-(4-methoxyphenyl)-N-[2-(pyridin-2-yl)ethyl]propanamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O 5.500 163079493;135640363 COCONUT:(CNP0384561);SUPERNATURAL:(SN0074176);PUBCHEM:(163079493 135640363) 3145730 623.274 675 11.251 731132053591960184 731117903281026250 8564 +1 1 0.145 0.189 -170.209 1.000 1.000 198.103 C15H21NO [M + H]+ C15H22NO+ SOYVHSZVPQHVOP InChI=1S/C15H21NO/c1-13(12-16-10-6-3-7-11-16)15(17)14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3 2-Methyl-1-phenyl-3-(1-piperidinyl)-1-propanone CC(CN1CCCCC1)C(=O)C2=CC=CC=C2 3.000 6938901;6938902;88012776;759824;759827;90769 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6938901 6938902 88012776 759824 759827 90769);DSSTox:(DTXSID00874708) 137506062338 232.170 675 11.253 731132049397656123 731117903402661078 8567 +1 1 0.362 0.569 -83.800 1.000 1.000 200.859 C21H24O4 [M + H]+ C21H25O4+ NOCFZVAZFGCLEH InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3 2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OC 4.800 21722968;163025828;73830467 COCONUT:(CNP0303420);SUPERNATURAL:(SN0250777);PUBCHEM:(21722968 163025828 73830467);LOTUS:(Q105182465) 271581186 341.175 675 11.253 731132062852983500 731117903364912338 8566 +1 1 0.359 0.452 -99.474 1.000 1.000 302.421 C11H12O4 [M + H]+ C11H13O4+ QSGMKFMIYYKIKX InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol COC1=CC(=CC2=C1OCO2)C=CCO 1.500 85441832;12594266;131752973 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0294410);HMDB:(HMDB0040892);CHEBI:(174038);SUPERNATURAL:(SN0313830);FooDB:(FDB020728);PUBCHEM:(85441832 12594266 131752973);DSSTox:(DTXSID701215526);LOTUS:(Q105226975 Q105226973);PUBCHEMANNOTATIONDRUG:(null) 138297737258 209.081 675 11.253 731132053466131052 731117903448798426 8568 +1 1 0.264 0.264 -135.209 1.000 1.000 239.217 C23H28O7 [M + H]+ C23H29O7+ VBOXAXOKGSZLFP InChI=1S/C23H28O7/c1-8-9-29-22-18(26-5)12-15-13(2)19(30-20(15)23(22)28-7)14-10-16(24-3)21(27-6)17(11-14)25-4/h8,10-13,19H,1,9H2,2-7H3 (2S3S)-6-O-Allyl-57-Dimethoxy-2-(3'4'5'-Trimethoxyphenyl)-3-Methyl-23-Dihydrobenzofuran CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC(=C(C(=C3)OC)OC)OC 4.300 162999573;162999574 COCONUT:(CNP0273220);SUPERNATURAL:(SN0385915);PUBCHEM:(162999573 162999574);LOTUS:(Q105283388 Q104199201) 271581186 417.191 675 11.253 731132065923214062 731117903490741470 8569 +1 1 0.080 0.080 -175.621 1.000 1.000 183.314 C22H28O6 [M + H]+ C22H29O6+ OELITVVAXWGNQR InChI=1S/C22H28O6/c1-11-5-13(6-12(2)20(11)25)18-16(10-24)15(9-23)7-14-8-17(27-3)21(26)22(28-4)19(14)18/h5-6,8,15-16,18,23-26H,7,9-10H2,1-4H3 8-(4-hydroxy-3,5-dimethylphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol CC1=CC(=CC(=C1O)C)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)CO 2.800 162972014;162972015 COCONUT:(CNP0243643);SUPERNATURAL:(SN0263237);PUBCHEM:(162972014 162972015);LOTUS:(Q105190353) 271581186 389.196 675 11.253 731132057115175571 731117903583016162 8570 +1 1 0.241 0.241 -214.734 1.000 1.000 250.099 C23H28O6 [M + H]+ C23H29O6+ RKVVUMUMIOPICX InChI=1S/C23H28O6/c1-24-17-7-6-13(9-18(17)25-2)20-16-12-29-11-15(16)8-14-10-19(26-3)22(27-4)23(28-5)21(14)20/h6-7,9-10,15-16,20H,8,11-12H2,1-5H3 Aglacin C COC1=C(C=C(C=C1)C2C3COCC3CC4=CC(=C(C(=C24)OC)OC)OC)OC 3.700 163012302;73081861;11741714 COCONUT:(CNP0287661);SUPERNATURAL:(SN0328125);PUBCHEM:(163012302 73081861 11741714);PUBMED:(null);KNAPSACK:(RKVVUMUMIOPICX-UHFFFAOYSA-N) 3145810 401.196 675 11.254 731132046734273021 731117903666902246 8572 +1 1 0.157 0.157 -343.444 1.000 1.000 56.035 C26H31NO5 [M + H]+ C26H32NO5+ RCWPSTBWUZGDRM InChI=1S/C26H31NO5/c1-5-31-15-7-14-27-23(19-10-8-17(3)9-11-19)22(25(29)26(27)30)24(28)20-12-13-21(32-6-2)18(4)16-20/h8-13,16,23,28H,5-7,14-15H2,1-4H3 (5R)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione CCOCCCN1C(C(=C(C2=CC(=C(C=C2)OCC)C)O)C(=O)C1=O)C3=CC=C(C=C3)C 4.600 7829949;7829950;5826043;3437618 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(7829949 7829950 5826043 3437618) 67108866 438.228 675 11.254 731132044616149479 731117903717233898 8574 +1 1 0.176 0.176 -385.129 1.000 0.952 146.158 C40H44N2O7 [M + H]+ C40H45N2O7+ CMTKCIMTAINHTK InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45) 4-(1,3-Benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6 4.300 9961347;100950179;49824170 MESH:(9961347);PUBCHEM:(9961347 100950179 49824170);PUBMED:(null) 70 665.323 675 11.256 731132062093814453 731117903792731378 8576 +1 1 0.031 0.031 -292.144 1.000 0.954 22.092 C29H28O7 [M + Na]+ C29H28NaO7+ POXCDQNGAHXIEU InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 6.600 1757893;3680577 COCONUT:(CNP0378958);SUPERNATURAL:(SN0291299);PUBCHEM:(1757893 3680577) 3145730 511.173 676 11.258 731132066883709711 731117903872423162 8578 +1 1 0.755 0.755 -71.710 1.000 1.000 162.878 C24H30O8 [M - H2O + H]+ C24H29O7+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 429.191 676 11.259 731132086307531727 731117903914366206 8579 +1 1 0.283 0.283 -139.831 1.000 0.999 47.451 C23H28O7 [M + Na]+ C23H28NaO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 439.173 676 11.260 731132020054305044 731117903952114946 8580 +1 1 0.031 0.031 -289.582 1.000 1.000 89.087 C29H28O7 [M + H]+ C29H29O7+ POXCDQNGAHXIEU InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 6.600 1757893;3680577 COCONUT:(CNP0378958);SUPERNATURAL:(SN0291299);PUBCHEM:(1757893 3680577) 3145730 489.191 676 11.260 731132023678183733 731117904002446598 8581 +1 2 0.060 0.079 -372.596 0.076 0.244 134.081 C26H29N5O4 [M + H]+ C26H30N5O4+ YIJOGHLLSFJWJY InChI=1S/C26H29N5O4/c32-26(27-12-18-6-7-24-25(10-18)35-17-34-24)23-15-30-9-8-19(23)11-21(30)14-31-13-20(28-29-31)16-33-22-4-2-1-3-5-22/h1-7,10,13,19,21,23H,8-9,11-12,14-17H2,(H,27,32) N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-{[4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-azabicyclo[2.2.2]octane-3-carboxamide C1CN2CC(C1CC2CN3C=C(N=N3)COC4=CC=CC=C4)C(=O)NCC5=CC6=C(C=C5)OCO6 2.300 73148716;44716088;11942356;11942357;11942358;11942359 COCONUT:(CNP0013404);SUPERNATURAL:(SN0451262);PUBCHEM:(73148716 44716088 11942356 11942357 11942358 11942359) 3145730 476.228 676 11.261 731132049280215601 731117904048583946 8582 +1 1 0.057 0.057 -152.168 1.000 0.333 279.179 C22H26O6 [M + H]+ C22H27O6+ KMIKEENHZISTPD InChI=1S/C22H26O6/c1-6-7-15-9-18(24-4)22(19(10-15)25-5)28-14(2)8-16-11-17(23-3)21-20(12-16)26-13-27-21/h6,9-12,14H,1,7-8,13H2,2-5H3 6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2H-1,3-benzodioxole CC(CC1=CC2=C(C(=C1)OC)OCO2)OC3=C(C=C(C=C3OC)CC=C)OC 5.100 163097980;14464323;164612670 COCONUT:(CNP0419087);SUPERNATURAL:(SN0189477);PUBCHEM:(163097980 14464323 164612670);LOTUS:(Q105142977);PUBMED:(null) 271581250 387.181 676 11.261 731132115927706841 731117904115692814 8583 +1 1 0.119 0.119 -190.868 1.000 0.333 238.842 C22H24O5 [M + H]+ C22H25O5+ WSVXCQOWHVNUTM InChI=1S/C22H24O5/c1-5-12-22(2,3)17-13-15(21(27-4)20(26)19(17)25)8-11-18(24)14-6-9-16(23)10-7-14/h5-11,13,23,25-26H,1,12H2,2-4H3 CC(C)(CC=C)C1=C(C(=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O)O 4.518 LOTUS:(Q115947248) 268435456 369.170 676 11.262 731132069404486472 731117904157635858 8584 +1 1 0.985 0.985 -44.586 1.000 1.000 163.443 C20H23NO3 [M + H]+ C20H24NO3+ XWQSYLYFCJTIEL InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2 9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.000 50994144;129858538;73155234;131752410;11964516 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0177296);HMDB:(HMDB0038644);CHEBI:(70088 70098);SUPERNATURAL:(SN0442088);FooDB:(FDB018039);PUBCHEM:(50994144 129858538 73155234 131752410 11964516);DSSTox:(DTXSID701141373);LOTUS:(Q27138437 Q105343734);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 326.176 676 11.263 731132074404096874 731117904224744726 8585 +1 1 0.012 0.012 -231.134 0.906 0.978 31.180 C13H22N6O4 [M + Na]+ C13H22N6NaO4+ UOOIVBQMAAXXCC InChI=1S/C13H22N6O4/c20-12(10-16-22)14-2-6-18-4-1-5-19(9-8-18)7-3-15-13(21)11-17-23/h1,4,10-11,22-23H,2-3,5-9H2,(H,14,20)(H,15,21) (2E)-2-hydroxyimino-N-[2-[1-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-3,5-dihydro-2H-1,4-diazepin-4-yl]ethyl]acetamide C1CN(C=CCN1CCNC(=O)C=NO)CCNC(=O)C=NO 0.600 145915945 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(145915945) 16777218 349.161 676 11.263 731132135884205446 731117904266687770 8586 +1 1 0.180 0.346 -104.136 1.000 0.333 259.592 C13H14O3 [M + H]+ C13H15O3+ SVUVYHFYZBCYRF InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3 Eupatoriochromene CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O 2.700 100768 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0236353);NORMAN:(NS00067875);CHEBI:(4936);SUPERNATURAL:(SN0356714);KEGG:(C09006);PUBCHEM:(100768);DSSTox:(DTXSID70172485);LOTUS:(Q27106568);PUBMED:(null);KNAPSACK:(SVUVYHFYZBCYRF-UHFFFAOYSA-N) 137727574386 219.102 676 11.263 731132081920289710 731117904346379554 8588 +1 1 0.060 0.060 -96.888 0.967 1.000 180.068 C9H17N3O3 [M + Na]+ C9H17N3NaO3+ WGDAZWKNFDAMPF InChI=1S/C9H17N3O3/c1-6-8(11-14-4)9(12-15-5)7(2)10-13-3/h6,10-11H,2H2,1,3-5H3 2-N,4-N-dimethoxy-3-methoxyiminohexa-1,4-diene-2,4-diamine CC=C(C(=NOC)C(=C)NOC)NOC 3.000 123841067 PUBCHEM:(123841067) 2 238.116 676 11.263 731132043601127888 731117904421877034 8590 +1 1 0.419 0.419 -110.718 1.000 0.320 111.115 C24H30O8 [M + H3N + H]+ C24H34NO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 464.228 676 11.263 731132080154487693 731117904384128294 8589 +1 1 0.488 0.488 -102.166 1.000 1.000 141.618 C24H30O8 [M + H]+ C24H31O8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 447.202 676 11.265 731132098487790664 731117904539317554 8593 +1 2 0.024 0.024 -496.070 0.083 0.636 47.857 C27H31N5O4 [M + H]+ C27H32N5O4+ WTJGDEQQBZSPNI InChI=1S/C27H31N5O4/c1-7-21(26(33)28-15-19-10-13-22(35-5)23(14-19)36-6)32-27(34)25-24(17(3)29-32)18(4)31(30-25)20-11-8-16(2)9-12-20/h8-14,21H,7,15H2,1-6H3,(H,28,33) N-(3,4-dimethoxybenzyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl]butanamide CCC(C(=O)NCC1=CC(=C(C=C1)OC)OC)N2C(=O)C3=NN(C(=C3C(=N2)C)C)C4=CC=C(C=C4)C 4.000 16022664;92334101;92334104 PUBCHEMANNOTATIONBIO;PUBCHEM:(16022664 92334101 92334104);PUBMED 16777282 490.244 676 11.265 731132061842156202 731117904577066294 8594 +1 1 0.089 0.089 -335.692 1.000 1.000 65.022 C22H30N2O3 [M + H]+ C22H31N2O3+ MXFWFZGVHOHBHI InChI=1S/C22H30N2O3/c25-22(24-14-16-26-17-15-24)9-6-18-4-7-20(8-5-18)27-21-10-12-23(13-11-21)19-2-1-3-19/h4-9,19,21H,1-3,10-17H2 3-[4-(1-Cyclobutyl piperidin-4-yloxy)phenyl]-1-(morpholin-4-yl)prop-2-ene-1-one C1CC(C1)N2CCC(CC2)OC3=CC=C(C=C3)C=CC(=O)N4CCOCC4 2.900 73295197;90041763 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(73295197 90041763) 16777218 371.233 676 11.265 731132067798068016 731117904665146686 8596 +1 1 0.086 0.086 -335.130 1.000 1.000 86.374 C26H31N3O5 [M + H]+ C26H32N3O5+ QQMAQVLRZITJGL InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13,16,30H,4,9-12,14-15H2,1-3H3,(H,27,32) 5-(4,6-dioxo-3-propan-2-yl-1-cyclohex-2-enylidene)-N-ethyl-4-[4-(4-morpholinylmethyl)phenyl]-2H-isoxazole-3-carboxamide CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(CC4=O)O)C(C)C 2.300 136660913 CHEBI:(131153);PUBCHEM:(136660913) 34 466.234 676 11.265 731132077054897013 731117904627397946 8595 +1 1 0.016 0.020 -164.264 0.530 0.088 26.899 C24H30O8 [M + K]+ C24H30KO8+ QWRNQLIWXKNUNM InChI=1S/C24H30O8/c1-6-8-15(25)17-20(28)11(3)19(27)13(22(17)30)10-14-23(31)18(16(26)9-7-2)21(29)12(4)24(14)32-5/h27-31H,6-10H2,1-5H3 1-{3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl}butan-1-one CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O)C)O 4.900 15854 COCONUT:(CNP0218843);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0317223);PUBCHEM:(15854);DSSTox:(DTXSID70171933);LOTUS:(Q83042073) 137777643522 485.158 676 11.266 731132062626491073 731117904761615686 8598 +1 1 0.143 0.143 -149.316 1.000 0.500 263.904 C13H16O4 [M + H]+ C13H17O4+ OMWVNQFGCGNZHE InChI=1S/C13H16O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6H,7H2,1-4H3 2,2-Dimethyl-6,7-Dimethoxy-4-Chromanone CC1(CC(=O)C2=CC(=C(C=C2O1)OC)OC)C 1.900 103373 COCONUT:(CNP0248611);NORMAN:(NS00035870);SUPERNATURAL:(SN0269840);PUBCHEM:(103373);DSSTox:(DTXSID0070312);LOTUS:(Q77384846);PUBMED:(null) 137710796866 237.112 676 11.266 731132049020168737 731117904803558730 8599 +1 5 0.103 0.103 -252.374 0.037 0.001 55.457 C17H26N2O3 [M + Na]+ C17H26N2NaO3+ NDYBDPPOUUXBKH InChI=1S/C17H26N2O3/c20-16-11-22-15-10-18(17(21)13-6-7-13)9-14(15)19(16)8-12-4-2-1-3-5-12/h12-15H,1-11H2 4-(cyclohexylmethyl)-6-cyclopropanecarbonyl-octahydropyrrolo[3,4-b][1,4]oxazin-3-one C1CCC(CC1)CN2C3CN(CC3OCC2=O)C(=O)C4CC4 1.600 76400815;56775221 COCONUT:(CNP0250630);SUPERNATURAL:(SN0242821);PUBCHEM:(76400815 56775221) 3145730 329.184 676 11.266 731132063536655064 731117904887444818 8601 +1 1 0.249 0.249 -226.384 0.998 0.450 47.539 C20H23NO3 [M + Na]+ C20H23NNaO3+ XWQSYLYFCJTIEL InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2 9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.000 50994144;129858538;73155234;131752410;11964516 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0177296);HMDB:(HMDB0038644);CHEBI:(70088 70098);SUPERNATURAL:(SN0442088);FooDB:(FDB018039);PUBCHEM:(50994144 129858538 73155234 131752410 11964516);DSSTox:(DTXSID701141373);LOTUS:(Q27138437 Q105343734);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 348.157 676 11.266 731132067026316059 731117904929387862 8602 +1 1 0.072 0.072 -169.976 0.859 0.897 11.539 C17H29NO12 [M + H]+ C17H30NO12+ BAMZESDMLFCCAU InChI=1S/C17H29NO12/c1-6(21)18-10-12(23)15(9(3-20)29-16(10)27-5-7-4-26-7)30-17-14(25)13(24)11(22)8(2-19)28-17/h7-17,19-20,22-25H,2-5H2,1H3,(H,18,21) N-Acetyl-1-O-glycidyl-4-O-(beta-D-galactopyranosyl)-beta-D-glucosamine CC(=O)NC1C(C(C(OC1OCC2CO2)CO)OC3C(C(C(C(O3)CO)O)O)O)O -4.500 102505548 PUBCHEM:(102505548) 2 440.177 676 11.267 731132100211649619 731117904967136602 8603 +1 1 0.012 0.012 -529.220 1.000 0.998 53.806 C23H33NO5 [M + H]+ C23H34NO5+ STIOSLNPZYMIHR InChI=1S/C23H33NO5/c1-16(2)13-18(4)14-17(3)8-9-21(26)24-19-15-23(29,12-10-20(19)25)11-6-5-7-22(27)28/h8-10,12-13,15,17-18,29H,5-7,11,14H2,1-4H3,(H,24,26)(H,27,28) 5-[1-hydroxy-4-oxo-3-(4,6,8-trimethylnona-2,7-dienamido)cyclohexa-2,5-dien-1-yl]pentanoic acid CC(CC(C)C=C(C)C)C=CC(=O)NC1=CC(C=CC1=O)(CCCCC(=O)O)O 3.600 163061478;122178713 COCONUT:(CNP0351137);TeroMol:(TKC197509 TKC197508);SUPERNATURAL:(SN0354759);PUBCHEM:(163061478 122178713);LOTUS:(Q75058548);PUBMED:(null) 279969858 404.244 676 11.268 731132067743542053 731117905042634082 8605 +1 1 0.107 0.153 -425.238 0.995 0.012 53.789 C36H47N5O5 [M + Na]+ C36H47N5NaO5+ COILGLLTSZXSAH InChI=1S/C36H47N5O5/c1-36(2,3)38-35(45)31-24-39(21-26-12-9-15-41(46)22-26)16-17-40(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)37-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,22,28-29,31-33,42-43H,16-21,23-24H2,1-3H3,(H,37,44)(H,38,45) 1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butyl-4-[(1-oxidopyridin-1-ium-3-yl)methyl]piperazine-2-carboxamide CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=C[N+](=CC=C5)[O-] 1.800 74044491;9874011;23375501;101701159;101918262 PUBCHEMANNOTATIONBIO;NORMAN:(NS00116990);PUBCHEM:(74044491 9874011 23375501 101701159 101918262);PUBCHEMANNOTATIONDRUG 50593794 652.347 676 11.269 731132078971693955 731117905097160038 8606 +1 2 0.073 0.073 -385.228 0.383 0.717 110.318 C21H24ClNO4 [M + K]+ C21H24ClKNO4+ UXDAKVIHQFKNHR InChI=1S/C21H24ClNO4/c1-11-16(20(25)27-5)17(12-7-6-8-15(26-4)19(12)22)18-13(23-11)9-21(2,3)10-14(18)24/h6-8,17,23H,9-10H2,1-5H3 Methyl 4-(2-chloro-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(C(=CC=C3)OC)Cl)C(=O)OC 3.900 24212730;92842867;92842868 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(24212730 92842867 92842868) 67108866 428.101 676 11.269 731132191345487506 731117905172657514 8607 +1 1 0.025 0.025 -284.658 1.000 1.000 84.378 C13H22N6O4 [M + H]+ C13H23N6O4+ UOOIVBQMAAXXCC InChI=1S/C13H22N6O4/c20-12(10-16-22)14-2-6-18-4-1-5-19(9-8-18)7-3-15-13(21)11-17-23/h1,4,10-11,22-23H,2-3,5-9H2,(H,14,20)(H,15,21) (2E)-2-hydroxyimino-N-[2-[1-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-3,5-dihydro-2H-1,4-diazepin-4-yl]ethyl]acetamide C1CN(C=CCN1CCNC(=O)C=NO)CCNC(=O)C=NO 0.600 145915945 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(145915945) 16777218 327.179 676 11.269 731132069744225118 731117905210406254 8609 +1 1 0.033 0.033 -550.535 0.968 0.932 44.207 C25H24F3NO6S [M + Na]+ C25H24F3NNaO6S+ LOQMSUDLLHPPHQ InChI=1S/C25H24F3NO6S/c1-17(2)15-29(36(32,33)24-4-3-13-34-24)21-11-10-20(25(26,27)28)14-22(21)35-16-19-7-5-18(6-8-19)9-12-23(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31) 3-[4-[[2-[Furan-2-ylsulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid CC(C)CN(C1=C(C=C(C=C1)C(F)(F)F)OCC2=CC=C(C=C2)C=CC(=O)O)S(=O)(=O)C3=CC=CO3 5.700 9936595;54044553 PUBCHEMANNOTATIONBIO:(null);MESH:(9936595);PUBCHEM:(9936595 54044553);PUBMED:(null) 16777286 546.119 676 11.269 731132109980183736 731117905281709426 8610 +1 1 0.048 0.048 -527.205 1.000 0.640 112.936 C40H46N2O7 [M + H]+ C40H47N2O7+ JWKKOPFFIUBLLQ InChI=1S/C40H46N2O7/c1-41-14-13-24-17-35(45-5)37(21-27(24)31(41)15-23-9-11-26(43-3)12-10-23)49-39-30-19-33-28-20-36(46-6)34(44-4)18-25(28)16-32(42(33)2)29(30)22-38(47-7)40(39)48-8/h9-12,17-18,20-22,31-33H,13-16,19H2,1-8H3 Herveline C CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C5CC6C7=CC(=C(C=C7CC(C5=CC(=C4OC)OC)N6C)OC)OC)OC 6.600 101670246;162998714;162998715;15226375;10484567 COCONUT:(CNP0272308);SUPERNATURAL:(SN0177119);PUBCHEM:(101670246 162998714 162998715 15226375 10484567);LOTUS:(Q105136201);KNAPSACK:(JWKKOPFFIUBLLQ-UHFFFAOYSA-N) 271581202 667.337 676 11.269 731132095350451250 731117905319458166 8611 +1 1 0.053 0.053 -140.047 0.999 0.631 25.850 C16H39NO3Si2 [M + H]+ C16H40NO3Si2+ VFBQFOZYILIVEX InChI=1S/C16H39NO3Si2/c1-7-18-22(19-8-2,20-9-3)16-14-13-15-17-21(10-4,11-5)12-6/h17H,7-16H2,1-6H3 4-triethoxysilyl-N-triethylsilylbutan-1-amine CCO[Si](CCCCN[Si](CC)(CC)CC)(OCC)OCC 5.723 153999831 PUBCHEM:(153999831) 2 350.255 676 11.271 731132081110789025 731117905428510074 8612 +1 1 0.138 0.138 -315.984 0.964 0.963 71.139 C25H31ClO9 [M + K]+ C25H31ClKO9+ CQNFVFYPBRSZQC InChI=1S/C25H31ClO9/c1-10-16(26)20-25(31,11(2)22(30)35-20)21(34-13(4)28)18-23(5)14(17(10)33-12(3)27)8-9-15(23)19(29)24(18,6)32-7/h8-9,11,14-18,20-21,31H,1H2,2-7H3 2-(acetyloxy)-8-chloro-3-hydroxy-16-methoxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatetracyclo[9.5.1.0³,⁷.0¹⁴,¹⁷]heptadec-12-en-10-yl acetate CC1C(=O)OC2C1(C(C3C4(C(C=CC4C(=O)C3(C)OC)C(C(=C)C2Cl)OC(=O)C)C)OC(=O)C)O 1.200 21777101;11027630;73837562 COCONUT:(CNP0141392);TeroMol:(TKC082721 TKC011998);SUPERNATURAL:(SN0052908);PUBCHEM:(21777101 11027630 73837562);LOTUS:(Q104968144) 279969794 549.127 676 11.272 731132212971319047 731117905516590462 8614 +1 1 0.180 0.180 -185.917 1.000 0.986 31.754 C21H22O5 [M + Na]+ C21H22NaO5+ CYGZSNBBBWDCLM InChI=1S/C21H22O5/c1-4-23-15-8-9-16-19(12-15)26-13-17(21(16)22)14-7-10-18(24-5-2)20(11-14)25-6-3/h7-13H,4-6H2,1-3H3 3-(3,4-diethoxyphenyl)-7-ethoxy-4H-chromen-4-one CCOC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OCC)OCC 4.200 12016832 COCONUT:(CNP0079145);SUPERNATURAL:(SN0058840);PUBCHEM:(12016832);LOTUS:(Q104972297);PUBMED:(null) 271581250 377.136 676 11.273 731132064753003235 731117905667585422 8619 +1 1 0.013 0.013 -321.485 1.000 1.000 124.443 C13H27N3O5S [M + Na]+ C13H27N3NaO5S+ FDOCMVUUOZRMCP InChI=1S/C13H27N3O5S/c1-20-10-8-14(9-11-21-2)12-13(17)15-4-6-16(7-5-15)22(3,18)19/h4-12H2,1-3H3 2-[Bis(2-methoxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone COCCN(CCOC)CC(=O)N1CCN(CC1)S(=O)(=O)C -1.400 55470226 PUBCHEM:(55470226) 2 360.157 676 11.273 731132092104059910 731117905634030986 8618 +1 1 0.319 0.319 -195.263 1.000 1.000 79.928 C21H22O5 [M - H2O + H]+ C21H21O4+ QPBYXPLUADJZPQ InChI=1S/C21H22O5/c1-12-13(2)21(15-4-6-17-20(9-15)25-11-23-17)26-18(12)7-14-3-5-16-19(8-14)24-10-22-16/h3-6,8-9,12-13,18,21H,7,10-11H2,1-2H3 5-{5-[(2H-1,3-benzodioxol-5-yl)methyl]-3,4-dimethyloxolan-2-yl}-2H-1,3-benzodioxole CC1C(C(OC1CC2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.600 163065241;163065242 COCONUT:(CNP0356343);SUPERNATURAL:(SN0311404);PUBCHEM:(163065241 163065242) 3145730 337.144 676 11.273 731132100337478751 731117905554339202 8616 +1 2 0.021 0.021 -655.955 0.099 1.000 111.458 C17H22F2N2O4 [M + H]+ C17H23F2N2O4+ NUIHUCONDKSUIS InChI=1S/C17H22F2N2O4/c1-24-12-4-2-11(3-5-12)16(23)20-13-9-25-14(15(13)22)8-21-7-6-17(18,19)10-21/h2-5,13-15,22H,6-10H2,1H3,(H,20,23) N-{5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl}-4-methoxybenzamide COC1=CC=C(C=C1)C(=O)NC2COC(C2O)CN3CCC(C3)(F)F 1.200 162799987;125417347 COCONUT:(CNP0016856);SUPERNATURAL:(SN0255474);PUBCHEM:(162799987 125417347) 3145730 357.160 676 11.273 731132108843527329 731117905592087942 8617 +1 1 0.037 0.037 -174.930 1.000 1.000 91.886 C15H18O3 [M + H]+ C15H19O3+ RBVBEULSUHQTPE InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3 2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C=O 2.100 101725255;101725257;10444599;11357032;72815083 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0395213);HMDB:(HMDB0038547);TeroMol:(TKC037923);SUPERNATURAL:(SN0321146);MESH:(11357032);FooDB:(FDB017933);PUBCHEM:(101725255 101725257 10444599 11357032 72815083);LOTUS:(Q105233365);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 867172430 247.133 676 11.273 731132093383322641 731117905747277206 8621 +1 1 0.048 0.048 -484.256 1.000 0.913 42.686 C32H38N2O8 [M + Na]+ C32H38N2NaO8+ CVBMAZKKCSYWQR InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3 Harmonyl COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.261 53486464;154496466;134689651;92209257;92209258;92209259;92209260;518697;123132536;8550;12310903;11757905 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015221);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0056392);MESH:(8550);PUBCHEM:(53486464 154496466 134689651 92209257 92209258 92209259 92209260 518697 123132536 8550 12310903 11757905);COCONUT:(CNP0200666);NORMAN:(NS00008754);CHEBI:(27478);KEGG:(C06541);DSSTox:(DTXSID00859257 DTXSID8020383);LOTUS:(Q5263885);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CVBMAZKKCSYWQR-UHFFFAOYSA-N) 137828237694 601.253 676 11.273 731132094821968935 731117905709528466 8620 +1 1 0.061 0.061 -176.376 1.000 1.000 66.876 C14H15O3 [M + H]+ C14H16O3+ SGZANYRWHWNIJY InChI=1S/C14H15O3/c1-16-14(15)10-6-3-7-11-17-12-13-8-4-2-5-9-13/h2-5,8-9H,7,11-12H2,1H3 COC(=C=C=CCCOCC1=CC=CC=C1)[O] 1.400 101371343 PUBCHEM:(101371343) 2 232.110 676 11.273 731132103852305536 731117905822774686 8623 +1 1 0.020 0.020 -517.383 1.000 0.994 148.866 C26H39NO8 [M + H]+ C26H40NO8+ SMMGDFWGXNKKOO InChI=1S/C26H39NO8/c1-13(28)35-19-14-9-15-18(19)24(34-6,10-16(14)31-3)26(29)21(33-5)20-23(12-30-2)8-7-17(32-4)25(15,20)22(26)27-11-23/h11,14-22,29H,7-10,12H2,1-6H3 Olividine CC(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N=CC5(CCC6OC)COC)OC)O)OC -0.800 42614813;101182519;21668656;163020871;11005519;73819180 COCONUT:(CNP0297315);SUPERNATURAL:(SN0349570);MESH:(101182519);PUBCHEM:(42614813 101182519 21668656 163020871 11005519 73819180);LOTUS:(Q105256020 Q105256022);PUBMED:(null);KNAPSACK:(SMMGDFWGXNKKOO-UHFFFAOYSA-N) 271581270 494.275 676 11.273 731132122110110967 731117905785025946 8622 +1 1 0.538 0.538 -79.729 1.000 1.000 245.930 C14H16O3 [M + H]+ C14H17O3+ SXVWISLKTAUXGO InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3 Citreoviripyrone B CC=CC=CC=CC1=C(C(=CC(=O)O1)OC)C 2.700 163054157;102193198 COCONUT:(CNP0339341);MiMeDB:(MMDBc0006577);SUPERNATURAL:(SN0358252);PUBCHEM:(163054157 102193198);LOTUS:(Q77375093 Q105263363) 1345323010 233.118 676 11.273 731132097044950077 731117905902466466 8624 +1 1 0.097 0.097 -359.690 0.998 0.967 32.348 C32H38N2O8 [M + H]+ C32H39N2O8+ XGMWCMBADCTQKR InChI=1S/C32H38N2O8/c1-37-21-15-25-23(39-17-41-25)13-19(21)27-29(31(35)33-9-5-3-6-10-33)28(30(27)32(36)34-11-7-4-8-12-34)20-14-24-26(42-18-40-24)16-22(20)38-2/h13-16,27-30H,3-12,17-18H2,1-2H3 [2,4-Bis(6-methoxy-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCCC7)OCO2 3.700 162423612 PUBCHEM:(162423612) 2 579.271 676 11.273 731132102094892149 731117905940215206 8626 +1 1 0.040 0.040 -834.039 0.968 0.973 67.252 C26H34N6O14 [M + Na]+ C26H34N6NaO14+ KRDIKEUHLHFYNW InChI=1S/C26H34N6O14/c1-9(17(37)12-3-2-11(34)6-28-12)15(27)22(41)30-16(23(42)29-13(25(43)44)4-5-14(35)36)20-18(38)19(39)24(46-20)32-7-10(8-33)21(40)31-26(32)45/h2-3,6-7,9,13,15-20,24,33-34,37-39H,4-5,8,27H2,1H3,(H,29,42)(H,30,41)(H,35,36)(H,43,44)(H,31,40,45) 2-{2-[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-{3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl}acetamido}pentanedioic acid CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=C(C(=O)NC3=O)CO)O)O)C(=O)NC(CCC(=O)O)C(=O)O)N -6.700 101283378;163006341 COCONUT:(CNP0280732);SUPERNATURAL:(SN0193181);PUBCHEM:(101283378 163006341) 3145730 677.201 676 11.274 731132369087509195 731117905977963946 8627 +1 1 0.168 0.317 -121.851 0.996 0.978 71.458 C24H32O8 [M + Na]+ C24H32NaO8+ RENKUVKNQJCSQP InChI=1S/C24H32O8/c1-12-9-13-10-15(27-3)19(29-5)21(31-7)17(13)18-14(23(25)24(12,2)26)11-16(28-4)20(30-6)22(18)32-8/h10-12,23,25-26H,9H2,1-8H3 3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2,4,6,13,15-hexaene-8,9-diol CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)O)OC)OC)OC)OC)OC)OC 2.900 21722974;163190578;162878375;162878376;60140722;73830472 COCONUT:(CNP0143833);SUPERNATURAL:(SN0323194);PUBCHEM:(21722974 163190578 162878375 162878376 60140722 73830472);LOTUS:(Q105234978) 271581186 471.199 676 11.274 731132109585919149 731117906061850034 8629 +1 1 0.329 0.329 -168.658 1.000 0.987 30.135 C21H26O5 [M + Na]+ C21H26NaO5+ ASBSHOMCYZRGRD InChI=1S/C21H26O5/c1-6-7-15-12-19(24-4)21(20(13-15)25-5)26-14(2)10-16-8-9-17(22)18(11-16)23-3/h6,8-9,11-14,22H,1,7,10H2,2-5H3 4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-2-methoxyphenol CC(CC1=CC(=C(C=C1)O)OC)OC2=C(C=C(C=C2OC)CC=C)OC 4.900 21770236;101682249;101682250 COCONUT:(CNP0225369);SUPERNATURAL:(SN0013867);PUBCHEM:(21770236 101682249 101682250);LOTUS:(Q104917726) 271581186 381.168 676 11.274 731132100995984490 731117906099598774 8630 +1 1 0.484 0.484 -146.001 1.000 1.000 249.770 C21H22O5 [M + H]+ C21H23O5+ UIWUAELYQAENKN InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3 4-methoxy-6-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C(=C3)OC)OCO4 4.500 52326143;52326144;52326145;52326146;53438828;51136584;162929135;162929136;162929137;162929138;131751072 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0198932);HMDB:(HMDB0030716);CHEBI:(175555);SUPERNATURAL:(SN0371684);PUBCHEM:(52326143 52326144 52326145 52326146 53438828 51136584 162929135 162929136 162929137 162929138 131751072);DSSTox:(DTXSID20701542);GNPS:(CCMSLIB00000846663);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137492435050 355.155 676 11.275 731132128711945529 731117906141541818 8631 +1 1 0.564 0.615 -112.355 1.000 1.000 159.476 C24H32O8 [M + H]+ C24H33O8+ DUVOJNBKVJQATO InChI=1S/C24H32O8/c1-26-18-8-14(9-19(27-2)23(18)30-5)7-16-13-32-22(17(16)12-25)15-10-20(28-3)24(31-6)21(11-15)29-4/h8-11,16-17,22,25H,7,12-13H2,1-6H3 [2-(3,4,5-trimethoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methanol COC1=CC(=CC(=C1OC)OC)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC 3.000 163040465;163040466 COCONUT:(CNP0321241);SUPERNATURAL:(SN0076080);PUBCHEM:(163040465 163040466) 3145730 449.217 677 11.276 731132146026032562 731117906183484862 8632 +1 1 0.232 0.232 -174.608 1.000 0.972 102.626 C24H30O8 [M + Na]+ C24H30NaO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 469.184 677 11.276 731132177323929112 731117906225427906 8633 +1 1 -Infinity -Infinity -231.705 1.000 1.000 208.440 C18H17O5 [M + H]+ C18H18O5+ YZKPZWIKGMGPQN InChI=1S/C18H17O5/c1-21-14-9-13(17(19)22-2)10-16(18(20)23-3)15(11-14)12-7-5-4-6-8-12/h4-11H,1-3H3 COC1=CC(=CC(=C([CH]1)C2=CC=CC=C2)C(=O)OC)C(=O)OC 2.700 134982264 PUBCHEM:(134982264) 2 314.115 677 11.276 731132088631176154 731117906267370950 8634 +1 1 0.072 0.072 -120.853 1.000 1.000 208.195 C13H12O2 [M + H]+ C13H13O2+ DMYZBECNVZSNRN InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3 Dehydrotremetone CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C 3.400 324281 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0150206);HMDB:(HMDB0250959);BloodExposome:(324281);CHEBI:(4371);SUPERNATURAL:(SN0070051);KEGG:(C08741);MESH:(324281);PUBCHEM:(324281);DSSTox:(DTXSID80314839);LOTUS:(Q27106357);PUBMED:(null);KNAPSACK:(DMYZBECNVZSNRN-UHFFFAOYSA-N) 137731506558 201.091 677 11.276 731132182831050319 731117906305119690 8635 +1 1 0.187 0.187 -73.411 1.000 1.000 83.257 C16H12O3 [M + H]+ C16H13O3+ MJNSCBRFDOIVIE InChI=1S/C16H12O3/c17-8-2-4-12-3-1-5-13(9-12)14-6-7-15-16(10-14)19-11-18-15/h1-10H,11H2 3-[3-(1,3-Benzodioxol-5-yl)phenyl]prop-2-enal C1OC2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C=CC=O 3.546 163192815 SUPERNATURAL:(SN0227391);PUBCHEM:(163192815);LOTUS:(Q105165538) 269484034 253.086 677 11.277 731132106125618315 731117906342868430 8636 +1 1 0.778 0.778 -105.243 1.000 1.000 168.428 C20H18O4 [M + H]+ C20H19O4+ NVTXHVICBMWICL InChI=1S/C20H18O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10H,11H2,1-3H3 5-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC4=C(C=C3)OCO4 5.100 5315032;71436237 COCONUT:(CNP0171388);SUPERNATURAL:(SN0256594);PUBCHEM:(5315032 71436237);LOTUS:(Q105186413 Q105186414) 271581186 323.128 677 11.277 731132255627391104 731117906380617170 8637 +1 1 0.049 0.049 -316.915 0.396 0.484 104.094 C20H16ClN3O3 [M + H]+ C20H17ClN3O3+ RZZCVJKQCRSTKD InChI=1S/C20H16ClN3O3/c1-27-18-12-13(23-20(26)17-8-4-5-11-22-17)9-10-16(18)24-19(25)14-6-2-3-7-15(14)21/h2-12H,1H3,(H,23,26)(H,24,25) N-[4-[[(2-chlorophenyl)-oxomethyl]amino]-3-methoxyphenyl]-2-pyridinecarboxamide COC1=C(C=CC(=C1)NC(=O)C2=CC=CC=N2)NC(=O)C3=CC=CC=C3Cl 3.500 46869940 CHEBI:(93456);PUBCHEM:(46869940);PUBMED:(null) 98 382.095 677 11.278 731132122210774274 731117907571799518 8640 +1 1 0.290 0.290 -100.717 1.000 1.000 72.597 C15H14O2 [M + H]+ C15H15O2+ CMHVYJWAVXIVQI InChI=1S/C15H14O2/c1-10-4-3-5-11(2)15(10)12-6-7-13-14(8-12)17-9-16-13/h3-8H,9H2,1-2H3 5-(2,6-Dimethylphenyl)-1,3-benzodioxole CC1=C(C(=CC=C1)C)C2=CC3=C(C=C2)OCO3 4.287 11148844 PUBCHEM:(11148844) 2 227.107 677 11.278 731132125922733336 731117906418365910 8638 +1 1 0.072 0.072 -125.264 1.000 1.000 149.349 C16H14O3 [M + H]+ C16H15O3+ FHRISBHMMPFILY InChI=1S/C16H14O3/c1-19-16-10-13(14(17)11-15(16)18)9-5-8-12-6-3-2-4-7-12/h2-11,17H,1H3 5-hydroxy-2-methoxy-4-(3-phenylprop-2-en-1-ylidene)cyclohexa-2,5-dien-1-one COC1=CC(=CC=CC2=CC=CC=C2)C(=CC1=O)O 2.900 21721180;73829627 COCONUT:(CNP0112309);SUPERNATURAL:(SN0086012);PUBCHEM:(21721180 73829627) 3145730 255.102 677 11.278 731132132239355226 731117906456114650 8639 +1 1 0.024 0.075 -394.921 1.000 0.998 96.246 C26H37NO8 [M + H]+ C26H38NO8+ IWDNFYTUTCUHPW InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h7-8,14-21,29-30H,6,9-12H2,1-5H3 Siwanine B CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)O)OCO5)OC(=O)C)OC)C -0.100 163104484;163104485;102317249 COCONUT:(CNP0424730);SUPERNATURAL:(SN0156859);PUBCHEM:(163104484 163104485 102317249);LOTUS:(Q105121517 Q105121515);KNAPSACK:(IWDNFYTUTCUHPW-UHFFFAOYSA-N) 271581202 492.260 677 11.282 731132139306757521 731117907613742562 8642 +1 3 0.294 0.294 -228.679 0.080 0.150 24.351 C23H40O11 [M + H]+ C23H41O11+ XPUYHHZPHBEGMJ InChI=1S/C23H40O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14,16-19,23-30H,2-13H2,1H3 (2R,3R,4S,5S,6R)-2-[[(4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxy-4H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CCCCCCCCCCCOC1=C(C(C(=C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O 1.400 16122546 PUBCHEMANNOTATIONBIO;PUBCHEM:(16122546) 16777218 493.263 677 11.282 731132147716337086 731117907685045734 8643 +1 1 0.152 0.152 -351.909 1.000 1.000 95.971 C21H32N2O3 [M + H]+ C21H33N2O3+ QFRAGDAHFBZBLN InChI=1S/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-5-4-6-18(21)20(23)16-7-9-17(26-2)10-8-16/h7-10,18,20,25H,3-6,11-15H2,1-2H3,(H,22,24) 2-[4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-propylacetamide CCCNC(=O)CN1CCC2(CCCCC2C1C3=CC=C(C=C3)OC)O 3.000 127254165;6576408;7004540;124307217;3252622;1804986;1804987;11875281;11875282 COCONUT:(CNP0378593);SUPERNATURAL:(SN0304114);PUBCHEM:(127254165 6576408 7004540 124307217 3252622 1804986 1804987 11875281 11875282) 3145730 361.249 677 11.285 731132113767640259 731117907726988778 8645 +1 1 0.145 0.145 -394.794 1.000 1.000 98.674 C21H31NO3 [M + H]+ C21H32NO3+ MHYQHWLKERVOMZ InChI=1S/C21H31NO3/c1-24-19-11-10-17(13-20(19)25-2)21(23)18-9-6-12-22(15-18)14-16-7-4-3-5-8-16/h10-11,13,16,18H,3-9,12,14-15H2,1-2H3 [1-(Cyclohexylmethyl)-3-piperidinyl]-(3,4-dimethoxyphenyl)methanone COC1=C(C=C(C=C1)C(=O)C2CCCN(C2)CC3CCCCC3)OC 4.400 44629413 CHEBI:(91664);PUBCHEM:(44629413);PUBMED:(null) 98 346.238 677 11.287 731132219690594087 731117907802486254 8646 +1 1 0.503 0.918 -153.623 1.000 1.000 65.795 C19H25NO3 [M + H]+ C19H26NO3+ YGEPXHUKZDDRBW InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h5,9-11,14H,1-4,6-8,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-2-en-1-one C1CCN(CC1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3 4.100 86176762;12985527 COCONUT:(CNP0143668);SUPERNATURAL:(SN0449532);PUBCHEM:(86176762 12985527);LOTUS:(Q105348041 Q105348042) 271581186 316.191 677 11.288 731132114342259918 731117907840234994 8648 +1 1 0.222 0.258 -79.869 1.000 1.000 171.694 C15H24O [M - H2O + H]+ C15H23+ DGKLUHYAEJEIKG InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h5-6,12-14,16H,7-9H2,1-4H3 CC1=CCC(CC2C1CC=C2C)C(C)(C)O 3.672 TeroMol:(TKC035338) 8388608 203.180 677 11.292 731132220592369459 731117907877983734 8649 +1 1 0.159 0.159 -236.621 1.000 0.352 183.551 C23H27NO3 [M + H]+ C23H28NO3+ RKIXUGRAMCVVSJ InChI=1S/C23H27NO3/c1-4-8-20-17-12-11-15(2)13-18(17)21-22(27-20)19(14-24(26-3)23(21)25)16-9-6-5-7-10-16/h4-10,14-15,17-18,20H,11-13H2,1-3H3 2-Methoxy-4-phenyl-6-(1-propenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-[2]benzopyrano[4,3-c]pyridine-1(2H)-one CC=CC1C2CCC(CC2C3=C(O1)C(=CN(C3=O)OC)C4=CC=CC=C4)C 4.300 122208616 PUBCHEM:(122208616) 2 366.207 678 11.293 731132131740233040 731117907915732474 8650 +1 1 0.435 0.435 -206.968 1.000 1.000 115.213 C29H53N5O5 [M + H]+ C29H54N5O5+ TXHTYHRJOLWFNL InChI=1S/C29H53N5O5/c1-15(2)11-20-25(35)30-21(12-16(3)4)26(36)32-23(14-18(7)8)28(38)34-24(19(9)10)29(39)33-22(13-17(5)6)27(37)31-20/h15-24H,11-14H2,1-10H3,(H,30,35)(H,31,37)(H,32,36)(H,33,39)(H,34,38) Luminmide B CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(C)C)C(C)C)CC(C)C 5.000 101582539;152772048 COCONUT:(CNP0334969);SUPERNATURAL:(SN0362572);PUBCHEM:(101582539 152772048);LOTUS:(Q105266752) 271581186 552.412 678 11.296 731132093614009372 731117907995424258 8652 +1 1 0.063 0.063 -369.675 1.000 0.991 129.352 C34H36N2O6 [M + H]+ C34H37N2O6+ NPUAGQSOGDMMPN InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3 Bismorphine B CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6=C7CC8C9C=CC(C1C9(C7=C(O1)C(=C6)O)CCN8C)O)OC3C(C=C4)O 3.250 75144564;145865071;10907908 COCONUT:(CNP0249335);METACYC:(CPD-12316);SUPERNATURAL:(SN0252039);MESH:(10907908);PUBCHEM:(75144564 145865071 10907908);LOTUS:(Q105183413);PUBMED:(null);KNAPSACK:(NPUAGQSOGDMMPN-UHFFFAOYSA-N) 271583318 569.266 678 11.298 731132256743075979 731117908033172998 8653 +1 1 0.092 0.092 -309.481 0.996 0.061 102.003 C30H37N5O5 [M + Na]+ C30H37N5NaO5+ PDNKJYMGQZYDRS InChI=1S/C30H37N5O5/c1-19(2)26-29(39)33-23(17-21-12-7-4-8-13-21)30(40)35-15-9-14-24(35)28(38)31-18-25(36)32-22(27(37)34-26)16-20-10-5-3-6-11-20/h3-8,10-13,19,22-24,26H,9,14-18H2,1-2H3,(H,31,38)(H,32,36)(H,33,39)(H,34,37) Dianthin F CC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4 2.800 162908781;11249796;72768909 COCONUT:(CNP0177455);SUPERNATURAL:(SN0282527);PUBCHEM:(162908781 11249796 72768909);LOTUS:(Q105206618);KNAPSACK:(PDNKJYMGQZYDRS-UHFFFAOYSA-N) 271581202 570.269 678 11.298 731132233103978364 731117908075116042 8654 +1 1 0.173 0.173 -298.440 1.000 1.000 109.004 C31H57N5O6 [M + H]+ C31H58N5O6+ COWSGJQEDUJBDF InChI=1S/C31H57N5O6/c1-17(2)12-13-32-29(40)22(11)33-26(39)16-24(37)23(14-18(3)4)34-30(41)28(21(9)10)36-31(42)27(20(7)8)35-25(38)15-19(5)6/h17-23,27-28H,12-16H2,1-11H3,(H,32,40)(H,33,39)(H,34,41)(H,35,38)(H,36,42) (4S)-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-3-oxoheptanamide CC(C)CCNC(=O)C(C)NC(=O)CC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C 4.600 101589415 PUBCHEM:(101589415);PUBMED:(null) 66 596.438 678 11.298 731132228158893924 731117908117059086 8655 +1 1 0.058 0.058 -326.067 1.000 0.771 26.079 C39H44N2O6 [M + Na]+ C39H44N2NaO6+ GMAJRXOYQVZSRJ InChI=1S/C39H45N2O6/c1-40-16-14-26-21-33(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-39-37-27(22-36(44-6)38(39)45-7)15-17-41(2,3)31(37)19-25-10-13-32(42-4)34(20-25)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1 Dimethyltubocurarine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC 6.700 24892848 BloodExposome:(24892848);MESH:(24892848);PUBCHEM:(24892848);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 37748806 659.310 678 11.302 731132116397468908 731117908159002130 8656 +1 1 0.027 0.027 -343.090 1.000 1.000 126.019 C39H44N2O6 [M + H]+ C39H45N2O6+ GMAJRXOYQVZSRJ InChI=1S/C39H45N2O6/c1-40-16-14-26-21-33(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-39-37-27(22-36(44-6)38(39)45-7)15-17-41(2,3)31(37)19-25-10-13-32(42-4)34(20-25)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1 Dimethyltubocurarine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC 6.700 24892848 BloodExposome:(24892848);MESH:(24892848);PUBCHEM:(24892848);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 37748806 637.328 678 11.302 731132152434929097 731117908200945174 8657 +1 1 0.051 0.051 -533.687 1.000 0.956 53.588 C35H44N2O7 [M + H]+ C35H45N2O7+ IEYSWBYGDJSUEZ InChI=1S/C35H44N2O7/c1-23(2)20-31-35(41)43-30(24(3)14-15-26-10-7-6-8-11-26)12-9-13-32(38)37-29(21-27-16-18-28(42-5)19-17-27)33(39)36-22-25(4)34(40)44-31/h6-11,13-19,23-25,29-31H,12,20-22H2,1-5H3,(H,36,39)(H,37,38) Cryptophycin D CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C=CC2=CC=CC=C2)CC3=CC=C(C=C3)OC 6.400 101025283;102008603;101917007;74984305;10371453;44268768 COCONUT:(CNP0274749);SUPERNATURAL:(SN0143857);PUBCHEM:(101025283 102008603 101917007 74984305 10371453 44268768);DSSTox:(DTXSID101335279);LOTUS:(Q77371275 Q110185809) 137710534658 605.323 678 11.303 731132124471504141 731117908242888218 8658 +1 1 0.062 0.062 -316.822 0.880 0.975 103.042 C32H65NO11 [M + H]+ C32H66NO11+ XEXUZDAOYNFNDV InChI=1S/C32H65NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(40)33(26-43-24-30(38)22-41-20-28(36)18-34)27-44-25-31(39)23-42-21-29(37)19-35/h28-31,34-39H,2-27H2,1H3 N,N-Bis[[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]methyl]stearamide CCCCCCCCCCCCCCCCCC(=O)N(COCC(COCC(CO)O)O)COCC(COCC(CO)O)O 3.900 3024156 NORMAN:(NS00065605);PUBCHEM:(3024156);DSSTox:(DTXSID80915880) 137439215618 640.464 678 11.304 731132160630599135 731117908280636958 8659 +1 2 0.131 0.131 -256.483 0.372 0.292 52.767 C32H57N3O8 [M + K]+ C32H57KN3O8+ VNJGZXYECBVWNN InChI=1S/C32H57N3O8/c1-14-15-16-33(17-19-34(21-25(36)40-29(2,3)4)22-26(37)41-30(5,6)7)18-20-35(23-27(38)42-31(8,9)10)24-28(39)43-32(11,12)13/h1H,15-24H2,2-13H3 Tetra-tert-butyl 2,2',2'',2'''-(((but-3-yn-1-ylazanediyl)bis(ethane-2,1-diyl))bis(azanetriyl))tetraacetate CC(C)(C)OC(=O)CN(CCN(CCC#C)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C 4.500 163198874 PUBCHEM:(163198874) 2 650.380 678 11.305 731132129987013957 731117908356134438 8661 +1 2 0.171 0.171 -505.233 0.446 0.359 20.510 C35H44N2O7 [M + Na]+ C35H44N2NaO7+ IEYSWBYGDJSUEZ InChI=1S/C35H44N2O7/c1-23(2)20-31-35(41)43-30(24(3)14-15-26-10-7-6-8-11-26)12-9-13-32(38)37-29(21-27-16-18-28(42-5)19-17-27)33(39)36-22-25(4)34(40)44-31/h6-11,13-19,23-25,29-31H,12,20-22H2,1-5H3,(H,36,39)(H,37,38) Cryptophycin D CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C=CC2=CC=CC=C2)CC3=CC=C(C=C3)OC 6.400 101025283;102008603;101917007;74984305;10371453;44268768 COCONUT:(CNP0274749);SUPERNATURAL:(SN0143857);PUBCHEM:(101025283 102008603 101917007 74984305 10371453 44268768);DSSTox:(DTXSID101335279);LOTUS:(Q77371275 Q110185809) 137710534658 627.305 678 11.305 731132259138023576 731117908318385698 8660 +1 1 0.075 0.075 -434.906 1.000 1.000 91.370 C32H38N2O4 [M + H]+ C32H39N2O4+ HPNWNQXCBHLAEF InChI=1S/C32H38N2O4/c1-32(2,3)38-31(37)34-28(19-23-14-8-5-9-15-23)29(35)21-25(18-22-12-6-4-7-13-22)30(36)33-27-20-24-16-10-11-17-26(24)27/h4-17,25,27-29,35H,18-21H2,1-3H3,(H,33,36)(H,34,37) tert-butyl N-[(2S,3S,5S)-5-benzyl-6-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)C(=O)NC3CC4=CC=CC=C34)O 5.000 5327473;5479246;6326374;453009 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5327473 5479246 6326374 453009);PUBMED:(null) 16777282 515.291 678 11.305 731132159649131988 731117908393883178 8662 +1 1 0.322 0.561 -90.432 1.000 0.999 253.213 C21H24O6 [M + H]+ C21H25O6+ CPJKKWDCUOOTEW InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3 Phillygenin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC 2.600 21722915;4166098;144093574;163002750;163002751;124302182;125038050;3083590;129215400;130319866;12314158;12314159;12314161;138114568 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0276676);NORMAN:(NS00097465);HMDB:(HMDB0256450);BloodExposome:(3083590);SUPERNATURAL:(SN0052035);MESH:(3083590);PUBCHEM:(21722915 4166098 144093574 163002750 163002751 124302182 125038050 3083590 129215400 130319866 12314158 12314159 12314161 138114568);DSSTox:(DTXSID80197588);LOTUS:(Q103817925 Q104967579 Q104401616 Q27269895 Q104967580);PUBMED:(null);KNAPSACK:(CPJKKWDCUOOTEW-UHFFFAOYSA-N) 137731768414 373.165 678 11.308 731132194210197149 731117908511323702 8665 +1 1 0.031 0.031 -452.929 0.998 0.539 25.680 C40H44N2O6 [M + H]+ C40H45N2O6+ GQKBYZPVKVXMJL InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48) (2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-YL]-2,5-bis(2-phenylethyl)hexanediamide C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O 5.200 5327434;102303146;69272666;449129;489758;489761;46936462;44343021 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00069675);PUBCHEM:(5327434 102303146 69272666 449129 489758 489761 46936462 44343021);PUBMED:(null) 17039426 649.327 679 11.310 731132126430244131 731117908549072442 8666 +1 1 0.344 0.344 -115.575 1.000 1.000 187.076 C40H54O5 [M + H]+ C40H55O5+ FLFJZZNKVVNCFQ InChI=1S/C40H54O5/c1-28(16-12-18-30(3)36(44)23-37-39(7,8)25-34(43)26-40(37,9)45)14-10-11-15-29(2)17-13-19-32(27-41)20-21-35-31(4)22-33(42)24-38(35,5)6/h10-19,23,33-34,41-43,45H,22,24-27H2,1-9H3 1-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-16-(hydroxymethyl)-3,7,12-trimethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)C=C2C(CC(CC2(C)O)O)(C)C)C)CO 7.200 102465100;162948929;11227325;72759475 COCONUT:(CNP0219530);TeroMol:(TKC100202 TKC177941 TKC047139);LIPIDMAPS:(LMPR01070399);SUPERNATURAL:(SN0088718);MESH:(102465100);PUBCHEM:(102465100 162948929 11227325 72759475);PUBMED:(null) 2159018054 615.405 679 11.311 731132186022915686 731117908591015486 8667 +1 2 0.080 0.080 -582.334 0.100 0.980 133.326 C34H44N2O7 [M + Na]+ C34H44N2NaO7+ YIAOKSMOIJEDIZ InChI=1S/C34H44N2O7/c1-22-16-17-27-29(30(22)38)34(40)43-32(31(27)39)24(3)19-26-21-42-33(35-26)23(2)15-13-11-9-7-8-10-12-14-18-36(5)28(37)20-25(4)41-6/h7,9,11-14,16-17,20-21,23-24,31-32,38-39H,8,10,15,18-19H2,1-6H3 Ajudazol B CC1=C(C2=C(C=C1)C(C(OC2=O)C(C)CC3=COC(=N3)C(C)CC=CC=CCCC=CCN(C)C(=O)C=C(C)OC)O)O 5.900 163187925;137628590;162907565;162907566;10461084;71530062;78100396 COCONUT:(CNP0176102);SUPERNATURAL:(SN0450979);MESH:(10461084);PUBCHEM:(163187925 137628590 162907565 162907566 10461084 71530062 78100396);LOTUS:(Q104665459);PUBMED:(null) 271581254 615.307 679 11.312 731132279274877137 731117908632958530 8668 +1 1 0.064 0.067 -409.282 1.000 1.000 165.172 C27H31NO6 [M + H]+ C27H32NO6+ WVMWXKYKUXNMRV InChI=1S/C27H31NO6/c1-7-21(28-26(31)34-27(4,5)6)25(30)32-22-14-13-19-16(2)20(15-18-11-9-8-10-12-18)24(29)33-23(19)17(22)3/h8-14,21H,7,15H2,1-6H3,(H,28,31) 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate CCC(C(=O)OC1=C(C2=C(C=C1)C(=C(C(=O)O2)CC3=CC=CC=C3)C)C)NC(=O)OC(C)(C)C 5.500 1748875;1748876;3671561 COCONUT:(CNP0374261);SUPERNATURAL:(SN0421127);PUBCHEM:(1748875 1748876 3671561) 3145730 466.223 679 11.313 731132335684071974 731117908670707270 8669 +1 1 0.038 0.038 -499.893 1.000 0.722 78.207 C30H39N5O5 [M + Na]+ C30H39N5NaO5+ XCZDYKRNHKYRTQ InChI=1S/C30H39N5O5/c1-17(2)25-26(36)31-18(3)27(37)35-15-7-8-23(34-35)28(38)40-19(4)22-12-11-21-10-9-20(16-24(21)32-22)13-14-30(5,6)29(39)33-25/h9-14,16-19,23,25,34H,7-8,15H2,1-6H3,(H,31,36)(H,33,39) CC1C(=O)N2CCCC(N2)C(=O)OC(C3=NC4=C(C=CC(=C4)C=CC(C(=O)NC(C(=O)N1)C(C)C)(C)C)C=C3)C 4.000 145681369;138507363;123851289;123191723;72694802 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(145681369 138507363 123851289 123191723 72694802);PUBMED:(null) 16777282 572.284 679 11.313 731132181744725561 731117908708456010 8670 +1 1 0.047 0.047 -472.758 1.000 0.023 16.012 C40H42N2O6 [M + Na]+ C40H42N2NaO6+ XOHSBOZGHGGYTJ InChI=1S/C40H42N2O6/c1-23-19-29(20-24(2)35(23)47-33-15-11-31(12-16-33)41(9)10)39(7,8)30-21-25(3)36(26(4)22-30)48-34-17-13-32(14-18-34)42-37(45)40(27(5)43,28(6)44)38(42)46/h11-22H,1-10H3 3,3-Diacetyl-1-[4-[4-[2-[4-[4-(dimethylamino)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]phenyl]azetidine-2,4-dione CC1=CC(=CC(=C1OC2=CC=C(C=C2)N3C(=O)C(C3=O)(C(=O)C)C(=O)C)C)C(C)(C)C4=CC(=C(C(=C4)C)OC5=CC=C(C=C5)N(C)C)C 8.100 54479965 PUBCHEM:(54479965) 2 669.294 679 11.314 731132196538035893 731117908746204750 8671 +1 1 0.353 0.353 -183.041 1.000 1.000 162.271 C34H38N2O6 [M + H]+ C34H39N2O6+ MWYIPUPDBMGRSR InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2 Pipercyclobutanamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7 4.900 15508396;162909726;162909727;162909728;66575631;73087998;131751971;131752845;11757741;122385044 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0178463);HMDB:(HMDB0036360 HMDB0040522);CHEBI:(66757);SUPERNATURAL:(SN0237590);MESH:(11757741 131752845);FooDB:(FDB015235 FDB020288);PUBCHEM:(15508396 162909726 162909727 162909728 66575631 73087998 131751971 131752845 11757741 122385044);LOTUS:(Q105173878 Q105173871 Q27135383 Q105173872);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 571.281 679 11.314 731132321431826910 731117908783953490 8672 +1 1 0.339 0.339 -328.902 1.000 0.993 29.515 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ ISWAJVXYKNACPZ InChI=1S/C34H38N2O6/c1-3-41-27-12-10-26(11-13-27)31-30(33(38)34(39)36(31)17-7-16-35-18-20-40-21-19-35)32(37)29-15-14-28(22-24(29)2)42-23-25-8-5-4-6-9-25/h4-6,8-15,22,31,37H,3,7,16-21,23H2,1-2H3 (4E,5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CCOC1=CC=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCCN5CCOCC5 5.100 5826040;5842914;97958196;97958197;3437615;3495083;98376240;98376241 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5826040 5842914 97958196 97958197 3437615 3495083 98376240 98376241) 67108866 593.263 679 11.318 731132141856894364 731117908821702230 8673 +1 2 0.014 0.014 -416.692 0.053 0.193 34.959 C28H37N5O3 [M + H]+ C28H38N5O3+ UWYOLCRYIBNJMV InChI=1S/C28H37N5O3/c1-36-25-10-7-21(8-11-25)18-29-22-17-26-28(35)30-19-24(33(26)20-22)9-12-27(34)32-15-13-31(14-16-32)23-5-3-2-4-6-23/h2-8,10-11,22,24,26,29H,9,12-20H2,1H3,(H,30,35) COC1=CC=C(C=C1)CNC2CC3C(=O)NCC(N3C2)CCC(=O)N4CCN(CC4)C5=CC=CC=C5 2.100 75111473;163169806;45360682 COCONUT:(CNP0470179);SUPERNATURAL:(SN0382331);PUBCHEM:(75111473 163169806 45360682) 3145730 492.296 679 11.318 731132162379623916 731117908934948450 8676 +1 1 0.005 0.007 -321.560 0.881 0.932 16.077 C25H34O7 [M + Na]+ C25H34NaO7+ KEECMXYFGNWLEA InChI=1S/C25H34O7/c1-24-10-9-15(26)11-14(24)3-4-16-17-5-6-18(25(17,2)12-19(27)23(16)24)20(28)13-32-22(31)8-7-21(29)30/h11,16-19,23,27H,3-10,12-13H2,1-2H3,(H,29,30) 4-[2-[(8S,9S,10R,11S,13S,14R,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COC(=O)CCC(=O)O)C)O 2.904 53447382;156293291;50989879;23639772;132477937;159273;205843;71355912 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0250465);BloodExposome:(159273);MESH:(159273);PUBCHEM:(53447382 156293291 50989879 23639772 132477937 159273 205843 71355912);DSSTox:(DTXSID40907180 DTXSID50940341);PUBMED:(null) 137459925070 469.221 679 11.318 731132267178504367 731117908897199710 8675 +1 4 0.226 0.226 -313.886 0.053 0.148 59.110 C25H34O7 [M + H3N + H]+ C25H38NO7+ FGZKXUROJBFZIA InChI=1S/C25H34O7/c1-9-32-22-15(3)14(2)11-25(12-18(28-5)21(26)19(13-25)29-6)20-16(22)10-17(27-4)23(30-7)24(20)31-8/h10,12-15,22H,9,11H2,1-8H3 9-ethoxy-2,3,3',4,5'-pentamethoxy-7,8-dimethyl-6,7,8,9-tetrahydrospiro[benzo[7]annulene-5,1'-cyclohexane]-2',5'-dien-4'-one CCOC1C(C(CC2(C=C(C(=O)C(=C2)OC)OC)C3=C(C(=C(C=C13)OC)OC)OC)C)C 4.800 163048383;163048384 COCONUT:(CNP0331170);SUPERNATURAL:(SN0085467);PUBCHEM:(163048383 163048384) 3145730 464.265 679 11.318 731132326246887927 731117908859450970 8674 +1 1 0.018 0.018 -652.943 1.000 0.965 144.218 C36H45N3O6 [M + H]+ C36H46N3O6+ NEQKQAKTACATNP InChI=1S/C36H45N3O6/c1-3-38-30-18-25-9-5-4-8-24(25)17-26(30)21-44-34(43)36-33(42)29-11-7-6-10-28(29)32(41)35(36,45-36)19-27(20-40)22(2)12-13-23-14-15-39-31(37)16-23/h5-7,9-11,14,16,24-26,30,38-40H,3-4,8,12-13,15,17-21,37H2,1-2H3 CCNC1CC2C=CCCC2CC1COC(=O)C34C(=O)C5=CC=CC=C5C(=O)C3(O4)CC(=C(C)CCC6=CCNC(=C6)N)CO 4.700 163150540;163150541 COCONUT:(CNP0458139);SUPERNATURAL:(SN0243384);PUBCHEM:(163150540 163150541) 3145730 616.339 679 11.319 731132177630113315 731117908976891494 8677 +1 3 0.054 0.054 -220.423 0.022 0.028 12.481 C18H15N7O [M + H]+ C18H16N7O+ UTLPKQYUXOEJIL InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22) 4-(Furan-2-yl)-10-[2-(2,4,5-tritritiophenyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5 2.400 10617913;176408 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0257545);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(176408);CHEBI:(93424);MESH:(176408);PUBCHEM:(10617913 176408);DSSTox:(DTXSID80166799);PUBCHEMANNOTATIONDRUG;PUBMED 137560588398 346.142 679 11.321 731132180876504623 731117909014640234 8678 +1 1 -Infinity -Infinity -283.406 1.000 0.881 136.742 C20H20NO3 [M + H]+ C20H21NO3+ NIXSNFRCTIGSCA InChI=1S/C20H20NO3/c1-19(2)12-13(20(3,4)21(19)24)8-7-11-16-17(22)14-9-5-6-10-15(14)18(16)23/h5-12H,1-4H3 [2,2,5,5-Tetramethyl-3-[(1E)-3-(1,3-dioxoindan-2-ylidene)-1-propenyl]-1H-pyrrole-1-yloxy]radical CC1(C=C(C(N1[O])(C)C)C=CC=C2C(=O)C3=CC=CC=C3C2=O)C 3.000 101232921 PUBCHEM:(101232921) 2 323.152 679 11.321 731132198815542994 731117909052388974 8679 +1 1 0.222 0.222 -341.876 1.000 1.000 128.305 C27H29NO6 [M + H]+ C27H30NO6+ HXGPZXBBJLKQOJ InChI=1S/C27H29NO6/c1-27(2)12-11-20-21(34-27)13-22(24-18-5-4-6-19(18)26(30)33-25(20)24)32-15-23(29)28-14-16-7-9-17(31-3)10-8-16/h7-10,13H,4-6,11-12,14-15H2,1-3H3,(H,28,29) 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[(4-methoxyphenyl)methyl]acetamide CC1(CCC2=C3C(=C(C=C2O1)OCC(=O)NCC4=CC=C(C=C4)OC)C5=C(CCC5)C(=O)O3)C 4.100 4869812 COCONUT:(CNP0259953);SUPERNATURAL:(SN0138014);PUBCHEM:(4869812) 3145730 464.207 679 11.325 731132244030140420 731117909127886454 8681 +1 1 0.576 0.716 -42.890 1.000 1.000 80.940 C19H18O7 [M + H]+ C19H19O7+ QEWSAPKRFOFQIU InChI=1S/C19H18O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)19(25-4)18(17)21/h5-9,21H,1-4H3 5-Hydroxy-3'4'67-Tetramethoxyflavone COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC 3.300 152430 COCONUT:(CNP0350044);LIPIDMAPS:(LMPK12111243);SUPERNATURAL:(SN0303540);MESH:(152430);FooDB:(FDB016703);PUBCHEM:(152430);DSSTox:(DTXSID50176163);LOTUS:(Q83046487);PUBMED:(null);KNAPSACK:(QEWSAPKRFOFQIU-UHFFFAOYSA-N) 140394889302 359.113 680 11.325 731132186148744816 731117909169829498 8682 +1 1 0.532 0.772 -60.677 1.000 1.000 203.268 C15H16O2 [M + H]+ C15H17O2+ WDYVHMKJEFMFGL InChI=1S/C15H16O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,12-14H,2-4,7H2,1H3 6-methyl-3,9-dimethylidene-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-2-one CC1=C2C=CC(=C)C2C3C(CC1)C(=C)C(=O)O3 2.300 163078363;101625602 COCONUT:(CNP0381784);TeroMol:(TKC035424);SUPERNATURAL:(SN0407731);PUBCHEM:(163078363 101625602);LOTUS:(Q105302765) 279969794 229.123 680 11.327 731132167005941250 731117909207578238 8683 +1 1 0.016 0.016 -495.095 1.000 1.000 138.584 C32H38N2O6 [M + H]+ C32H39N2O6+ IMMMALLSYWTSAX InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,35H,13-18H2,1-4H3,(H,34,39)(H,37,38) (2R)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid CC(C)CC(=NCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O 5.200 137238785;135638422;135742651 COCONUT:(CNP0462579);PUBCHEM:(137238785 135638422 135742651);DSSTox:(DTXSID10679802) 137441050626 547.280 680 11.332 731132381959828275 731117909257909890 8684 +1 1 0.039 0.039 -706.545 1.000 1.000 132.553 C34H45N3O6 [M + H]+ C34H46N3O6+ NNAJQVNDYYDMNR InChI=1S/C34H45N3O6/c1-3-4-5-6-7-10-27(39)32(42)28(40)12-11-22-18-26(31(41)29(19-22)43-2)30-24-14-17-37-33(35)25(24)13-15-34(30,21-38)20-23-9-8-16-36-23/h8-9,13-16,18-19,30,32,36-38,41-42H,3-7,10-12,17,20-21,35H2,1-2H3 CCCCCCCC(=O)C(C(=O)CCC1=CC(=C(C(=C1)OC)O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)O 4.000 163151543;163151544 COCONUT:(CNP0458724);SUPERNATURAL:(SN0249957);PUBCHEM:(163151543 163151544) 3145730 592.339 680 11.332 731132446774408290 731117909295658630 8685 +1 1 0.245 0.245 -265.217 1.000 1.000 135.764 C20H21NO3 [M + H]+ C20H22NO3+ KQYSIFIPXCMPLJ InChI=1S/C20H21NO3/c22-19(21-13-5-2-6-14-21)15-24-18-11-9-17(10-12-18)20(23)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2 Piperidine, 1-((4-benzoylphenoxy)acetyl)- C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3 3.846 3038920 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3038920);DSSTox:(DTXSID10194823) 137506062338 324.160 680 11.332 731132176854167053 731117909341795978 8686 +1 1 0.539 0.539 -93.648 1.000 1.000 328.369 C18H28O3 [M + H]+ C18H29O3+ ACHDMUPTZYZIGR InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21) 9-oxooctadeca-10,12,15-trienoic acid CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O 4.600 6365597;3017510;11380794 COCONUT:(CNP0256961);CHEBI:(142251);LIPIDMAPS:(LMFA02000371);SUPERNATURAL:(SN0001760);MESH:(6365597);PUBCHEM:(6365597 3017510 11380794);LOTUS:(Q115948063 Q104909087 Q104909088);PUBMED 2419064934 293.212 680 11.332 731132189411913340 731117909379544718 8687 +1 1 0.015 0.021 -381.432 1.000 0.997 134.768 C20H23NO8 [M + H]+ C20H24NO8+ WMQZGOXHDRFOHC InChI=1S/C20H23NO8/c1-24-14-9-12(20(23)29-6)13(10-15(14)25-2)21-19(22)11-7-16(26-3)18(28-5)17(8-11)27-4/h7-10H,1-6H3,(H,21,22) methyl 4,5-dimethoxy-2-(3,4,5-trimethoxybenzamido)benzoate COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC 3.000 1712580 COCONUT:(CNP0360259);SUPERNATURAL:(SN0414386);PUBCHEM:(1712580);DSSTox:(DTXSID901173861) 137442099202 406.150 680 11.333 731132224123973443 731117909417293458 8688 +1 1 0.444 0.444 -264.425 1.000 0.998 50.960 C38H46N2O6 [M + H]+ C38H47N2O6+ OMGQCNNMUOGPBW InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2 3-[2-(2H-1,3-benzodioxol-5-yl)-4-[6-(2H-1,3-benzodioxol-5-yl)hex-5-en-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7 7.000 75179134;162865168;162865169;46228146 COCONUT:(CNP0128542);SUPERNATURAL:(SN0269352);PUBCHEM:(75179134 162865168 162865169 46228146);LOTUS:(Q105194329);PUBMED:(null) 271581250 627.343 680 11.334 731132255405092981 731117909459236502 8689 +1 1 0.924 0.924 -14.752 1.000 1.000 79.394 C16H19NO3 [M + H]+ C16H20NO3+ WHAAPCGHVWVUEX InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) Piperlonguminine CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.122 5320621;24180653;88780278;276752;24763329;24763330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030187);BloodExposome:(5320621);SUPERNATURAL:(SN0410048);MESH:(5320621);FooDB:(FDB002005);PUBCHEM:(5320621 24180653 88780278 276752 24763329 24763330);GNPS:(CCMSLIB00000080181);COCONUT:(CNP0230795);CHEBI:(173942);DSSTox:(DTXSID401021742);LOTUS:(Q15425267 Q105305172 Q104200215 Q105305175);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHAAPCGHVWVUEX-UHFFFAOYSA-N) 138301935742 274.144 680 11.335 731132384832926549 731117909492790938 8690 +1 4 0.044 0.044 -330.195 0.031 0.015 47.233 C16H23NO7S [M + K]+ C16H23KNO7S+ VVBLIPVUGGNLGW InChI=1S/C16H23NO7S/c1-11-6-8-12(9-7-11)25(20,21)23-10-13(14(18)22-5)17-15(19)24-16(2,3)4/h6-9,13H,10H2,1-5H3,(H,17,19) 2-Tert-butoxycarbonylamino-3-(toluene-4-sulfonyloxy)-propionic acid methyl ester CC1=CC=C(C=C1)S(=O)(=O)OCC(C(=O)OC)NC(=O)OC(C)(C)C 2.200 7009424;7009425;2818162 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(7009424 7009425 2818162);DSSTox:(DTXSID70426556) 137506062338 412.084 680 11.336 731132348392813153 731117909534733982 8691 +1 1 0.016 0.016 -549.862 0.998 0.103 41.893 C25H33NO7 [M + H]+ C25H34NO7+ KVKSDNCHAJJINR InChI=1S/C25H33NO7/c1-12-8-13(2)22(29)15(4)25(31)26-19-11-17(27)10-18(23(19)30)24(14(3)9-12)33-21-7-6-20(28)16(5)32-21/h9-11,13-16,20-21,24,28H,6-8H2,1-5H3,(H,26,31) 3-hydroxy-11-[(5-hydroxy-6-methyloxan-2-yl)oxy]-4,6,8,10-tetramethyl-2-azabicyclo[10.3.1]hexadeca-1(15),2,8,12-tetraene-5,14,16-trione CC1CC(=CC(C(C2=CC(=O)C=C(C2=O)NC(=O)C(C1=O)C)OC3CCC(C(O3)C)O)C)C 1.900 162994116 COCONUT:(CNP0267282);SUPERNATURAL:(SN0196501);PUBCHEM:(162994116) 3145730 460.234 680 11.338 731132182461951557 731117909572482722 8692 +1 1 0.043 0.043 -475.923 1.000 0.896 30.400 C33H36N2O6 [M + Na]+ C33H36N2NaO6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 579.248 680 11.338 731132195862752936 731117909786392234 8694 +1 1 0.312 0.490 -234.386 1.000 1.000 177.037 C19H21NO6 [M + H]+ C19H22NO6+ OWEDAMDWUSCDJX InChI=1S/C19H21NO6/c1-11-12(2)19(24)26-16-9-14(3-4-15(11)16)25-10-17(21)20-7-5-13(6-8-20)18(22)23/h3-4,9,13H,5-8,10H2,1-2H3,(H,22,23) 1-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)N3CCC(CC3)C(=O)O)C 1.700 1771401;1771402 COCONUT:(CNP0305546);SUPERNATURAL:(SN0276802);PUBCHEM:(1771401 1771402);GNPS:(CCMSLIB00000079429);PUBMED:(null) 3149890 360.145 680 11.338 731132284559700228 731117909744449190 8693 +1 1 0.049 0.049 -210.216 1.000 0.999 58.903 C22H22O9 [M + H]+ C22H23O9+ IOLQZNZXIUEYRV InChI=1S/C22H22O9/c1-25-15-3-11(5-17-20(15)30-9-28-17)19(14-8-27-22(24)13(14)7-23)12-4-16(26-2)21-18(6-12)29-10-31-21/h3-6,13-14,19,23H,7-10H2,1-2H3 4-[bis(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(hydroxymethyl)oxolan-2-one COC1=CC(=CC2=C1OCO2)C(C3COC(=O)C3CO)C4=CC5=C(C(=C4)OC)OCO5 3.000 73069999;11711662 COCONUT:(CNP0189088);SUPERNATURAL:(SN0151006);PUBCHEM:(73069999 11711662);LOTUS:(Q105116759 Q105116760);PUBMED:(null) 271581250 431.134 680 11.339 731132390948221836 731117909824140974 8695 +1 1 0.880 0.880 -219.978 1.000 1.000 183.992 C19H21NO7 [M + H]+ C19H22NO7+ LJYJEZMREUNQIH InChI=1S/C19H21NO7/c1-24-19(23)14-6-8-20(9-7-14)17(21)11-25-18(22)5-3-13-2-4-15-16(10-13)27-12-26-15/h2-5,10,14H,6-9,11-12H2,1H3 Methyl 1-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]piperidine-4-carboxylate COC(=O)C1CCN(CC1)C(=O)COC(=O)C=CC2=CC3=C(C=C2)OCO3 1.900 97599513;72095046;8705049 PUBCHEM:(97599513 72095046 8705049) 2 376.139 680 11.340 731132235549257638 731117909866084018 8696 +1 1 0.267 0.264 -196.841 1.000 0.175 112.697 C19H21NO4 [M + H]+ C19H22NO4+ PEWYYIYWDVMLBT InChI=1S/C19H21NO4/c1-2-10-22-13-16-4-3-9-20(12-16)19(21)8-6-15-5-7-17-18(11-15)24-14-23-17/h1,5-8,11,16H,3-4,9-10,12-14H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]prop-2-en-1-one C#CCOCC1CCCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3 2.300 90505400 PUBCHEM:(90505400) 2 328.155 680 11.340 731132207187373802 731117909908027062 8697 +1 1 0.418 0.418 -264.960 1.000 0.867 28.592 C39H44N2O7 [M + Na]+ C39H44N2NaO7+ BRKAPQBLJCNUGV InChI=1S/C39H44N2O7/c1-40-18-16-25-22-31(42-3)35(44-5)36-32(25)29(40)20-23-8-14-27(15-9-23)48-37-33-28(34(43-4)38(45-6)39(37)46-7)17-19-41(2)30(33)21-24-10-12-26(47-36)13-11-24/h8-15,22,29-30H,16-21H2,1-7H3 CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C(=C(C6=C5C(CC7=CC=C(O3)C=C7)N(CC6)C)OC)OC)OC)OC)OC 6.600 10532309 PUBCHEM:(10532309) 2 675.304 680 11.340 731132199939616477 731117909945775802 8698 +1 1 -Infinity -Infinity -655.510 1.000 0.179 117.318 C19H20NO3 [M + H]+ C19H21NO3+ KCUJBHMZHWKZKC InChI=1S/C19H20NO3/c1-18(2)11-12(19(3,4)20(18)23)9-10-15-16(21)13-7-5-6-8-14(13)17(15)22/h5-8,10-11H,9H2,1-4H3 [2,2,5,5-Tetramethyl-3-[2-(1,3-dioxoindan-2-ylidene)ethyl]-1H-pyrrole-1-yloxy]radical CC1(C=C(C(N1[O])(C)C)CC=C2C(=O)C3=CC=CC=C3C2=O)C 2.600 101232920 PUBCHEM:(101232920) 2 311.152 680 11.340 731132297910169917 731117909987718846 8699 +1 1 0.047 0.047 -144.337 0.352 0.465 26.999 C14H28BrNO2Si [M + H]+ C14H29BrNO2Si+ DQZYNAPXSQPELW InChI=1S/C14H28BrNO2Si/c1-8(2)19(9(3)4,10(5)6)18-11(7)13-12(15)14(17)16-13/h8-13H,1-7H3,(H,16,17) (3S,4S)-3-bromo-4-[(1S)-1-tri(propan-2-yl)silyloxyethyl]azetidin-2-one CC(C)[Si](C(C)C)(C(C)C)OC(C)C1C(C(=O)N1)Br 4.080 134920425;134920458 PUBCHEM:(134920425 134920458) 2 350.116 680 11.341 731132260744442018 731117910025467586 8700 +1 3 0.194 0.194 -296.767 0.010 0.002 50.394 C25H23NO5 [M + H]+ C25H24NO5+ YFLTXNDZGXSPKY InChI=1S/C25H23NO5/c1-16(27)26-19-8-10-20(11-9-19)30-15-18-13-17(7-12-23(18)29-2)25-14-22(28)21-5-3-4-6-24(21)31-25/h3-13,25H,14-15H2,1-2H3,(H,26,27) N-(4-{[2-methoxy-5-(4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]methoxy}phenyl)acetamide CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3CC(=O)C4=CC=CC=C4O3)OC 3.500 3302894;1789250;1789252 COCONUT:(CNP0368474);SUPERNATURAL:(SN0448955);PUBCHEM:(3302894 1789250 1789252) 3145730 418.166 680 11.341 731132277752344777 731117910067410630 8701 +1 1 0.066 0.066 -333.026 0.717 0.000 61.424 C16H24N2O3 [M + Na]+ C16H24N2NaO3+ SLPLQRXRNLOLSG InChI=1S/C16H24N2O3/c1-17-13-8-18(15(19)11-3-2-4-11)7-12(13)14(16(17)20)21-9-10-5-6-10/h10-14H,2-9H2,1H3 (3S,3aS,6aS)-5-(cyclobutanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one CN1C2CN(CC2C(C1=O)OCC3CC3)C(=O)C4CCC4 0.800 146119887 SUPERNATURAL:(SN0348895);PUBCHEM:(146119887) 1048578 315.168 680 11.341 731132189860703887 731117910105159370 8702 +1 1 0.040 0.040 -428.000 1.000 1.000 93.938 C39H44N2O7 [M + H]+ C39H45N2O7+ SVQMVSCWYACSCP InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3 Thalidasine CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC 6.400 118701099;162996314;162996315;159795;417377 COCONUT:(CNP0269691);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(9512);SUPERNATURAL:(SN0356589);KEGG:(C09656);MESH:(159795);PUBCHEM:(118701099 162996314 162996315 159795 417377);DSSTox:(DTXSID801318210);LOTUS:(Q27108420);PUBMED:(null);KNAPSACK:(SVQMVSCWYACSCP-UHFFFAOYSA-N) 137777643894 653.323 681 11.342 731132196567396030 731117910184851154 8704 +1 1 0.503 0.503 -214.269 1.000 0.326 56.055 C19H19NO3 [M + H]+ C19H20NO3+ OPOVUMHLMNPXPL InChI=1S/C19H19NO3/c21-18-14-7-3-2-6-13(14)8-9-16-17(18)15(12-23-16)19(22)20-10-4-1-5-11-20/h2-3,6-7,12H,1,4-5,8-11H2 Piperidine, 1-((9,10-dihydro-4-oxo-4H-benzo(4,5)cyclohepta(1,2-b)furan-3-yl)carbonyl)- C1CCN(CC1)C(=O)C2=COC3=C2C(=O)C4=CC=CC=C4CC3 3.100 3068507 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3068507);DSSTox:(DTXSID00232405) 137506062338 310.145 681 11.342 731132356252938868 731117910147102414 8703 +1 1 0.019 0.019 -585.844 1.000 0.988 18.709 C39H44N2O7 [M - H2O + Na]+ C39H42N2NaO6+ SVQMVSCWYACSCP InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3 Thalidasine CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC 6.400 118701099;162996314;162996315;159795;417377 COCONUT:(CNP0269691);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(9512);SUPERNATURAL:(SN0356589);KEGG:(C09656);MESH:(159795);PUBCHEM:(118701099 162996314 162996315 159795 417377);DSSTox:(DTXSID801318210);LOTUS:(Q27108420);PUBMED:(null);KNAPSACK:(SVQMVSCWYACSCP-UHFFFAOYSA-N) 137777643894 657.294 681 11.343 731132197263650505 731117910226794198 8705 +1 2 0.184 0.184 -303.256 0.225 0.039 103.219 C16H17N5O5S [M + Na]+ C16H17N5NaO5S+ SFCSLMCAPBEOII InChI=1S/C16H17N5O5S/c1-10-11(3-2-4-13(10)21(24)25)14(22)18-19-15(23)12-9-27-16(17-12)20-5-7-26-8-6-20/h2-4,9H,5-8H2,1H3,(H,18,22)(H,19,23) N'-[(2-methyl-3-nitrophenyl)-oxomethyl]-2-(4-morpholinyl)-4-thiazolecarbohydrazide CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NNC(=O)C2=CSC(=N2)N3CCOCC3 2.000 25161537 CHEBI:(92461);PUBCHEM:(25161537);PUBMED 98 414.085 681 11.343 731132233632460679 731117910306485982 8707 +1 1 0.234 0.234 -278.402 1.000 0.956 146.450 C38H44N2O6 [M + Na]+ C38H44N2NaO6+ KLCZKLDGXSILFA InChI=1S/C38H44N2O6/c1-39-14-12-25-20-32(42-4)34-22-28(25)29(39)17-23-8-7-9-27(16-23)45-33-19-24(10-11-31(33)41-3)18-30-36-26(13-15-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-8,10-11,16,19-22,27,29-30H,9,12-15,17-18H2,1-6H3 CN1CCC2=CC(=C3C=C2C1CC4=CC(CC=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC 6.200 143259750 PUBCHEM:(143259750) 2 647.312 681 11.343 731132236622999485 731117910390372066 8708 +1 1 0.115 0.115 -99.810 1.000 0.996 71.813 C14H10O3 [M + H]+ C14H11O3+ IUUKYTCQAFDOQB InChI=1S/C14H10O3/c15-8-11-3-1-2-4-12(11)10-5-6-13-14(7-10)17-9-16-13/h1-8H,9H2 2-(1,3-Benzodioxole-5-yl)benzaldehyde C1OC2=C(O1)C=C(C=C2)C3=CC=CC=C3C=O 2.800 101571010 PUBCHEM:(101571010) 2 227.071 681 11.343 731132235293405073 731117910436509414 8710 +1 1 0.025 0.025 -416.706 1.000 1.000 188.027 C39H44N2O7 [M - H2O + H]+ C39H43N2O6+ DNVRACCNTZAQFE InChI=1S/C39H44N2O7/c1-40-15-13-26-20-34(43-4)35(44-5)21-29(26)31(40)18-25-9-12-33(42-3)36(19-25)48-27-10-7-24(8-11-27)17-32-30-22-37-39(47-23-46-37)38(45-6)28(30)14-16-41(32)2/h7-12,19-22,31-32H,13-18,23H2,1-6H3 6,7-dimethoxy-1-({4-methoxy-3-[4-({9-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)phenoxy]phenyl}methyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)CC5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC 6.900 5321915;162989587;162989588;78385597 COCONUT:(CNP0262521);SUPERNATURAL:(SN0070692);PUBCHEM:(5321915 162989587 162989588 78385597);DSSTox:(DTXSID20217916);LOTUS:(Q83094622) 137710534658 635.312 681 11.344 731132210601537276 731117910478452458 8711 +1 1 0.133 0.185 -103.563 1.000 1.000 163.491 C14H23NO [M + H]+ C14H24NO+ OCUXKVCDBHKIIP InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,15,16) N-Isobutyl-2E,4E,8Z-Decatrienamide CC=CCCC=CC=CC(=O)NCC(C)C 3.600 87311060;87311177;14427412;10130699;71365553 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0401507);HMDB:(HMDB0030188);CHEBI:(169266);LIPIDMAPS:(LMFA08020366);SUPERNATURAL:(SN0261939);FooDB:(FDB002006);PUBCHEM:(87311060 87311177 14427412 10130699 71365553);DSSTox:(DTXSID30788960);LOTUS:(Q105189607 Q105189608 Q82756042);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140445220970 222.186 681 11.345 731132207950737144 731117910520395502 8712 +1 1 0.221 0.221 -170.148 0.560 0.201 81.125 C24H38N12O12 [M + K]+ C24H38KN12O12+ FNXWJUDNNRSVOX InChI=1S/C24H38N12O12/c25-3-14(38)27-5-16(40)29-7-18(42)31-9-20(44)33-11-22(46)35-13-24(48)36-12-23(47)34-10-21(45)32-8-19(43)30-6-17(41)28-4-15(39)26-1-2-37/h2H,1,3-13,25H2,(H,26,39)(H,27,38)(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)(H,34,47)(H,35,46)(H,36,48) 2-amino-N-{[({[({[({[({[({[({[(2-oxoethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}ethanimidic acid C(C=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN -8.400 163051010 COCONUT:(CNP0334608);SUPERNATURAL:(SN0090814);PUBCHEM:(163051010) 3145730 725.237 681 11.345 731132751083748389 731117910595892978 8713 +1 5 0.051 0.051 -124.324 0.033 0.059 2.607 C14H29Cl2NO2 [M + Na]+ C14H29Cl2NNaO2+ FEQILUHXVDJSNM InChI=1S/C14H29Cl2NO2/c1-3-5-11-18-14(19-12-6-4-2)13-17(9-7-15)10-8-16/h14H,3-13H2,1-2H3 2,2-dibutoxy-N,N-bis(2-chloroethyl)ethanamine CCCCOC(CN(CCCl)CCCl)OCCCC 3.800 59571 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(59571);DSSTox:(DTXSID30145317) 137506062338 336.148 681 11.347 731132238720151516 731117910633641718 8715 +1 1 0.228 0.228 -231.913 1.000 1.000 155.950 C33H36N2O6 [M + H]+ C33H37N2O6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 557.266 681 11.351 731132343389008456 731117910751082238 8718 +1 2 0.047 0.047 -505.739 0.222 0.364 15.437 C25H42N8O12 [M + H]+ C25H43N8O12+ MBZXDXZGPJKBRJ InChI=1S/C25H42N8O12/c1-11(2)7-14(21(41)32-16(9-19(38)39)23(43)33-17(10-34)24(44)45)31-20(40)13(5-4-6-28-25(26)27)30-22(42)15(8-18(36)37)29-12(3)35/h11,13-17,34H,4-10H2,1-3H3,(H,29,35)(H,30,42)(H,31,40)(H,32,41)(H,33,43)(H,36,37)(H,38,39)(H,44,45)(H4,26,27,28) CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C -4.100 101656180;131698066;11764797 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(101656180 131698066 11764797);PUBMED:(null) 16777282 647.300 681 11.351 731132213084565266 731117910788830978 8719 +1 1 0.072 0.072 -111.502 1.000 1.000 94.114 C14H14O4 [M + H]+ C14H15O4+ DADBEGIQJYIBBH InChI=1S/C14H14O4/c1-13(15)17-11-9-7-5-3-4-6-8-10-12-18-14(2)16/h7-10H,11-12H2,1-2H3 10-(acetyloxy)deca-2,8-dien-4,6-diyn-1-yl acetate CC(=O)OCC=CC#CC#CC=CCOC(=O)C 1.700 102428369;162987135 COCONUT:(CNP0259816);SUPERNATURAL:(SN0060302);PUBCHEM:(102428369 162987135);LOTUS:(Q104973411 Q104973408 Q104973410) 271581186 247.096 681 11.352 731132369288835810 731117910868522762 8721 +1 2 -Infinity -Infinity -430.723 0.012 0.008 23.085 C35H37N5O15 [M + H]+ C35H38N5O15+ JMDHOKKZNYIJBS InChI=1S/C35H37N5O15/c1-20-2-3-22(39(16-30(43)44)17-31(45)46)25(10-20)52-8-9-53-26-11-21-12-27(54-24(21)13-23(26)40(18-32(47)48)19-33(49)50)34-36-14-28(55-34)35(51)38-6-4-37(5-7-38)15-29(41)42/h2-3,10-14H,4-9,15-19H2,1H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50) Fura-PE1 CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)N5CCN(CC5)CC(=O)O)N(CC(=O)O)CC(=O)O 0.000 101205597 PUBCHEM:(101205597) 2 768.234 681 11.352 731132578907567996 731117910830774022 8720 +1 1 -Infinity -Infinity -459.497 0.995 1.000 106.629 C15H25N2O3S [M + H]+ C15H26N2O3S+ OFALDROAQSGHIC InChI=1S/C15H25N2O3S/c1-15(2,3)20-13(18)17-10-6-7-12(17)11-19-14(21)16-8-4-5-9-16/h11-12H,4-10H2,1-3H3 CC(C)(C)OC(=O)N1CCCC1[CH]OC(=S)N2CCCC2 2.700 101951976 PUBCHEM:(101951976) 2 314.166 681 11.352 731132243195473913 731117910906271502 8722 +1 1 0.521 0.521 -30.658 1.000 1.000 66.736 C12H8O3 [M + H]+ C12H9O3+ JEMJMQRIOZPGGM InChI=1S/C12H8O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-2,4-6,8H,9H2 C1OC2=C(O1)C=C(C=C2)C=CC=C=C=O 2.750 137352932 PUBCHEM:(137352932) 2 201.055 681 11.354 731132240225906659 731117910990157586 8723 +1 1 0.796 0.983 -86.789 1.000 1.000 165.748 C19H25NO3 [M + H]+ C19H26NO3+ MIWPBXQTBYPJEF InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2 Piperolein A C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3 3.800 85413392;89728367;11141599 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0196041);HMDB:(HMDB0030185);CHEBI:(174296);SUPERNATURAL:(SN0226910);FooDB:(FDB002001);PUBCHEM:(85413392 89728367 11141599);DSSTox:(DTXSID201317595);LOTUS:(Q105165263 Q2096457);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 316.191 681 11.355 731132249109442609 731117911057266454 8725 +1 1 0.252 0.252 -353.522 1.000 0.971 53.479 C26H31NO7 [M + H]+ C26H32NO7+ GRGBRUWUFWKXFY InChI=1S/C26H31NO7/c1-6-33-21-14-17(7-9-19(21)28)23-22(25(30)26(31)27(23)11-12-32-5)24(29)18-8-10-20(16(4)13-18)34-15(2)3/h7-10,13-15,23,28-29H,6,11-12H2,1-5H3 (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCOC)O 3.900 4463484;16429254;6116642;40928094;40928095;98346037;98346039 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4463484 16429254 6116642 40928094 40928095 98346037 98346039) 67108866 470.218 681 11.356 731132241979125742 731117911095015194 8726 +1 1 0.998 0.998 -22.389 1.000 1.000 100.882 C19H21NO3 [M + H]+ C19H22NO3+ DLKOUKNODPCIHZ InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.829 101878852;10244953;91274708 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0136210);HMDB:(HMDB0034371);CHEBI:(193552);SUPERNATURAL:(SN0068898);FooDB:(FDB012745);PUBCHEM:(101878852 10244953 91274708);DSSTox:(DTXSID801318315);LOTUS:(Q104984412 Q76415328 Q114780500);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 312.160 681 11.356 731132253484101725 731117911149541150 8727 +1 1 0.020 0.020 -587.218 0.995 0.208 10.615 C37H43N3O6 [M + Na]+ C37H43N3NaO6+ CUDCEGBWPPPCCI InChI=1S/C37H43N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,26-27,30-33,39,41H,15-23H2,(H2,38,42)(H,40,44) [(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-4-[(1S,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate C1COCC1OC(=O)NC(CC2=CC=CC=C2)C(CC3(C(=O)C(CN3)C4CC(C5=CC=CC=C45)CC(=O)N)CC6=CC=CC=C6)O 3.700 11987814 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11987814);PUBCHEMANNOTATIONDRUG:(null) 50331650 648.303 681 11.357 731132251760242770 731117911191484194 8728 +1 5 0.476 0.476 -215.338 0.022 0.024 184.250 C23H43N9O8 [M + Na]+ C23H43N9NaO8+ FHBHBWIQJMSHIC InChI=1S/C23H43N9O8/c1-2-7-34-12-14-36-16-17-37-15-13-35-8-3-22(33)18-23(19-38-9-4-27-30-24,20-39-10-5-28-31-25)21-40-11-6-29-32-26/h2-21H2,1H3 6-(2-Azidoethoxy)-5,5-bis(2-azidoethoxymethyl)-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]hexan-3-one CCCOCCOCCOCCOCCC(=O)CC(COCCN=[N+]=[N-])(COCCN=[N+]=[N-])COCCN=[N+]=[N-] 2.500 163548498 PUBCHEM:(163548498) 2 596.311 681 11.357 731132271678992573 731117911229232934 8729 +1 2 0.054 0.054 -301.562 0.024 0.914 51.229 C27H27N5O3 [M + Na]+ C27H27N5NaO3+ JHJNPOSPVGRIAN InChI=1S/C27H27N5O3/c1-17-10-21(14-28-13-17)27(33)31-22-7-5-6-19(11-22)18(2)30-26-16-29-15-23(32-26)20-8-9-24(34-3)25(12-20)35-4/h5-16,18H,1-4H3,(H,30,32)(H,31,33) N-[3-[1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide CC1=CC(=CN=C1)C(=O)NC2=CC=CC(=C2)C(C)NC3=NC(=CN=C3)C4=CC(=C(C=C4)OC)OC 3.700 134463785;91663352;123405421 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(134463785 91663352 123405421);PUBCHEMANNOTATIONDRUG:(null) 117440514 492.200 681 11.358 731132585731700671 731117911266981674 8730 +1 1 0.043 0.043 -232.263 1.000 0.887 112.679 C20H25NO2 [M + H]+ C20H26NO2+ CSOKNRXDEKJUFZ InChI=1S/C20H25NO2/c22-19-6-8-20(9-7-19)23-15-14-21-12-10-18(11-13-21)16-17-4-2-1-3-5-17/h1-9,18,22H,10-16H2 4-[2-(4-Benzyl-piperidin-1-yl)-ethoxy]-phenol C1CN(CCC1CC2=CC=CC=C2)CCOC3=CC=C(C=C3)O 4.300 10086803 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(10086803);PUBMED:(null) 16777282 312.194 682 11.359 731132588424443885 731117911308924718 8731 +1 1 0.927 0.931 -21.637 1.000 1.000 138.908 C20H25NO3 [M + H]+ C20H26NO3+ BPSWISYORIWKCT InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22) Retrofractamide A CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2 4.522 85366440;11012859 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0192538);HMDB:(HMDB0033447);BloodExposome:(11012859);CHEBI:(168909);SUPERNATURAL:(SN0032066);MESH:(11012859);FooDB:(FDB011485);PUBCHEM:(85366440 11012859);DSSTox:(DTXSID901316243);LOTUS:(Q76416447 Q104943850);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931630 328.191 682 11.359 731132592547444739 731117911346673458 8732 +1 1 0.027 0.027 -357.105 0.996 0.859 93.179 C36H34N8O7S [M + H]+ C36H35N8O7S+ OKOCUMRZVFBDEG InChI=1S/C36H34N8O7S/c1-49-28-13-7-24(8-14-28)21-42(22-25-9-15-29(50-2)16-10-25)52(47,48)33-6-4-5-31(27-19-32(44(45)46)35(37)38-20-27)34(33)36-39-41-43(40-36)23-26-11-17-30(51-3)18-12-26/h4-20H,21-23H2,1-3H3,(H2,37,38) 3-(6-amino-5-nitropyridin-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide COC1=CC=C(C=C1)CN2N=C(N=N2)C3=C(C=CC=C3S(=O)(=O)N(CC4=CC=C(C=C4)OC)CC5=CC=C(C=C5)OC)C6=CC(=C(N=C6)N)[N+](=O)[O-] 6.000 118256749 PUBCHEM:(118256749) 2 723.237 682 11.360 731133148636661331 731117911384422198 8733 +1 1 0.799 0.799 -161.582 0.982 0.844 54.011 C26H23NO3 [M + H]+ C26H24NO3+ RCQJFEPZWKSMQO InChI=1S/C26H23NO3/c28-25(18-16-21-10-4-1-5-11-21)27-20-24(23-14-8-3-9-15-23)30-26(29)19-17-22-12-6-2-7-13-22/h1-19,24H,20H2,(H,27,28) [(1S)-1-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate C1=CC=C(C=C1)C=CC(=O)NCC(C2=CC=CC=C2)OC(=O)C=CC3=CC=CC=C3 5.100 138523239;138523240;138523249;130362673;130362737 PUBCHEM:(138523239 138523240 138523249 130362673 130362737) 2 398.176 682 11.360 731132593981896729 731117911422170938 8734 +1 1 0.516 0.516 -46.671 1.000 1.000 91.576 C16H12O3 [M + H]+ C16H13O3+ ODKVVFLEQVVMSH InChI=1S/C16H12O3/c17-10-14(13-4-2-1-3-5-13)8-12-6-7-15-16(9-12)19-11-18-15/h1-10H,11H2 (E)-3-(1,3-benzodioxol-5-yl)-2-phenylprop-2-enal C1OC2=C(O1)C=C(C=C2)C=C(C=O)C3=CC=CC=C3 3.416 82119609 PUBCHEM:(82119609) 2 253.086 682 11.365 731132598939564068 731117911497668418 8736 +1 1 0.988 0.988 -37.225 1.000 0.956 50.704 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.129 682 11.365 731132226573446990 731117911539611462 8737 +1 1 0.266 0.266 -326.026 1.000 0.835 19.373 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ ANOXEUSGZWSCQL InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3 Cycleanine CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC 6.700 95359681;121313;357329;12305350 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0253850);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(121313);CHEBI:(81051);SUPERNATURAL:(SN0010381);KEGG:(C17387);MESH:(121313);PUBCHEM:(95359681 121313 357329 12305350);DSSTox:(DTXSID30326780 DTXSID40199740);LOTUS:(Q104915329 Q82087991 Q15410908);PUBMED:(null);KNAPSACK:(ANOXEUSGZWSCQL-UHFFFAOYSA-N) 137798615414 645.294 682 11.366 731132227391336281 731117911581554506 8738 +1 1 -Infinity -Infinity -458.311 1.000 1.000 187.074 C33H59NO14 [M + H]+ C33H60NO14+ LLWPPSFFAIEVLP InChI=1S/C33H59NO14/c1-21(16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24(37)34-18-25(38)44-2)45-33-31(29(42)27(40)23(20-36)47-33)48-32-30(43)28(41)26(39)22(19-35)46-32/h3-4,21-23,26-33,35-36,39-43H,5-20H2,1-2H3,(H,34,37) methyl 2-[[(Z)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyoctadec-9-enoyl]amino]acetate CC(CCCCCCC=CCCCCCCCC(=O)NCC(=O)OC)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O 2.100 16078244 PUBCHEM:(16078244);PUBMED:(null) 66 694.402 682 11.367 731132235423428508 731117911661246290 8740 +1 4 0.052 0.052 -275.914 0.011 0.004 18.853 C16H15F2NO [M + K]+ C16H15F2KNO+ FEABGXGNJUOXAX InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2 (1S,2R)-2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropan-1-amine C1C(C1N)C2=C(C(=CC(=C2)F)F)OCC3=CC=CC=C3 2.900 126970320;117724432;49868483;71458817 PUBCHEMANNOTATIONBIO;PUBCHEM:(126970320 117724432 49868483 71458817);PUBMED 16777282 314.075 682 11.367 731133151660754544 731117911703189334 8741 +1 1 0.462 0.462 -89.246 1.000 1.000 55.731 C17H12O6 [M + H]+ C17H13O6+ RSSZOUXCQUJNKL InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-11(15(14)19)9-2-4-10(18)5-3-9/h2-7,18H,8H2,1H3 7-(4-hydroxyphenyl)-9-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=C(C=C4)O 2.600 165103 COCONUT:(CNP0187828);LIPIDMAPS:(LMPK12050387);SUPERNATURAL:(SN0334276);MESH:(165103);PUBCHEM:(165103);DSSTox:(DTXSID50186646);LOTUS:(Q27236268);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RSSZOUXCQUJNKL-UHFFFAOYSA-N) 139891572822 313.071 682 11.367 731132236744634312 731117911778686814 8743 +1 1 0.091 0.091 -126.213 1.000 1.000 164.757 C13H19NO [M + H]+ C13H20NO+ NDSPNFPTVOZRPO InChI=1S/C13H19NO/c1-2-3-4-5-7-10-13(15)14-11-8-6-9-12-14/h2-5,7,10H,6,8-9,11-12H2,1H3 1-[(2E,4E,6E)-1-Oxo-2,4,6-octatrienyl]piperidine CC=CC=CC=CC(=O)N1CCCCC1 2.700 90474095;71438907 PUBCHEM:(90474095 71438907) 2 206.154 682 11.371 731132236866269138 731117911816435554 8744 +1 3 0.031 0.031 -389.270 0.060 0.261 56.685 C35H41NO13 [M + Na]+ C35H41NNaO13+ DXATXUUQDXTYOE InChI=1S/C35H41NO13/c1-13(37)9-23-47-16(4)34(44)36-21-10-24(46-15(3)33(21)49-23)48-22-12-35(45,17(5)39)11-20-26(22)32(43)28-27(30(20)41)29(40)19-8-6-7-18(14(2)38)25(19)31(28)42/h6-8,13,15-16,21-24,33-34,36-37,41,43-45H,9-12H2,1-5H3 Tan-1120 CC1C2C(CC(O1)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)C(=O)C)O)(C(=O)C)O)NC(C(OC(O2)CC(C)O)C)O 2.007 163061516;156580337;139583340 COCONUT:(CNP0351204);SUPERNATURAL:(SN0077791);PUBCHEM:(163061516 156580337 139583340);LOTUS:(Q110167672) 271581186 706.250 682 11.374 731132290222010652 731117911891933030 8745 +1 1 0.188 0.188 -356.457 1.000 0.998 96.314 C28H44N6O10 [M + H]+ C28H45N6O10+ SYEYTHZRINGYHM InChI=1S/C28H44N6O10/c1-25(2,3)41-23(39)31-15-9-17(31)19(35)33-13-7-11-27(43-33)21(37)30-28(22(38)29-27)12-8-14-34(44-28)20(36)18-10-16-32(18)24(40)42-26(4,5)6/h17-19,35H,7-16H2,1-6H3,(H,29,38)(H,30,37) tert-butyl 2-[hydroxy-[(6R,9R)-13-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadecan-4-yl]methyl]azetidine-1-carboxylate CC(C)(C)OC(=O)N1CCC1C(N2CCCC3(O2)C(=O)NC4(CCCN(O4)C(=O)C5CCN5C(=O)OC(C)(C)C)C(=O)N3)O 0.800 145256990 PUBCHEM:(145256990) 2 625.319 683 11.375 731132622834514068 731117911929681770 8747 +1 1 0.028 0.028 -624.698 0.951 0.004 69.342 C35H45N3O6 [M + Na]+ C35H45N3NaO6+ ZBADYPWHOVIUSC InChI=1S/C35H45N3O6/c1-40-19-6-18-37-17-5-9-27-11-14-32(22-33(27)37)44-26-30-23-36-24-35(39)38(30)29-12-15-31(16-13-29)43-21-7-20-42-25-28-8-3-4-10-34(28)41-2/h3-4,8,10-16,22,30,36H,5-7,9,17-21,23-26H2,1-2H3 (6R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-({[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]oxy}methyl)piperazin-2-one COCCCN1CCCC2=C1C=C(C=C2)OCC3CNCC(=O)N3C4=CC=C(C=C4)OCCCOCC5=CC=CC=C5OC 4.800 11387864 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11387864);PUBMED:(null) 16777282 626.322 683 11.377 731132434736755733 731117912005179246 8748 +1 4 0.037 0.037 -345.628 0.054 0.046 44.698 C30H48N6O6 [M + K]+ C30H48KN6O6+ FQVRFSYEZUVQQU InChI=1S/C30H48N6O6/c1-14(2)19(26(40)35(8)16-11-12-16)33-28(42)34-23(29(3,4)5)27(41)36-13-17-18(30(17,6)7)21(36)25(39)32-20(15-9-10-15)22(37)24(31)38/h14-21,23H,9-13H2,1-8H3,(H2,31,38)(H,32,39)(H2,33,34,42) (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide CC(C)C(C(=O)N(C)C1CC1)NC(=O)NC(C(=O)N2CC3C(C2C(=O)NC(C4CC4)C(=O)C(=O)N)C3(C)C)C(C)(C)C 2.300 68089591 PUBCHEM:(68089591) 2 627.324 683 11.379 731132282366079198 731117912051316594 8750 +1 1 0.016 0.031 -305.626 0.987 0.024 14.313 C35H45NO9 [M + Na]+ C35H45NNaO9+ VSPVHUGKIRWWKU InChI=1S/C35H45NO9/c1-15-10-9-11-16(2)35(45)36-24-14-25(37)26-23(34(24)44)13-19(5)31(41)27(26)30(40)18(4)12-17(3)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-15,17,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,45) Proansamycin B CC1C=CC=C(C(=O)NC2=CC(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C(C(C(C(C1O)C)O)C)O)C)O)C)C)O)C)C 4.100 101171380;163047391;163047392;155899761;76215155;10985017 COCONUT:(CNP0329892);SUPERNATURAL:(SN0398972);MESH:(10985017);PUBCHEM:(101171380 163047391 163047392 155899761 76215155 10985017);LOTUS:(Q77384488);PUBMED:(null);KNAPSACK:(VSPVHUGKIRWWKU-UHFFFAOYSA-N) 271581270 646.297 683 11.379 731132244462153747 731117912089065334 8751 +1 1 0.926 0.926 -201.483 1.000 0.999 72.916 C38H42N2O6 [M + H]+ C38H43N2O6+ DJVLRJCLHYIIKH InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2 1-{2,3-bis[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 6.300 163022556;163022557;163187974 COCONUT:(CNP0299365);SUPERNATURAL:(SN0067672);PUBCHEM:(163022556 163022557 163187974);LOTUS:(Q104982839) 271581186 623.312 683 11.379 731132248367050790 731117912210700154 8752 +1 1 0.132 0.132 -376.454 0.997 0.873 15.750 C19H25NO3 [M + Na]+ C19H25NNaO3+ XNVNVNQSDMLWEK InChI=1S/C19H25NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8,11,14H,2,5-6,9-10,12-13,15-16H2 2-(2,3-Dihydro-1,4-oxazin-4-yl)ethyl 1-phenylcyclohexane-1-carboxylate C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOC=C3 3.800 162678586 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(162678586) 16777218 338.173 683 11.381 731132249956692028 731117912361695106 8756 +1 1 0.909 0.922 -33.265 1.000 0.999 109.968 C22H28O5 [M + H]+ C22H29O5+ JLJAVUZBHSLLJL InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3 Galgravin CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 4.400 21722900;15559448;53961637;7099836;102004935;609882;101749;158504;443018;443026;11975378;11975478;44299954;44299968;44340797;158950504 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0286348);BloodExposome:(101749);CHEBI:(69669 69668 132648 9041);SUPERNATURAL:(SN0168538);KEGG:(C10892 C10879);MESH:(101749 443026 609882 11975378);PUBCHEM:(21722900 15559448 53961637 7099836 102004935 609882 101749 158504 443018 443026 11975378 11975478 44299954 44299968 44340797 158950504);DSSTox:(DTXSID401003372 DTXSID901318613 DTXSID90332044);LOTUS:(Q27138009 Q105130789 Q104396432 Q105130791 Q104400217 Q105130786 Q27108244 Q104169652 Q27138010);GNPS:(CCMSLIB00000081293 CCMSLIB00000848841);PUBMED:(null);KNAPSACK:(JLJAVUZBHSLLJL-UHFFFAOYSA-N) 137731510646 373.201 683 11.387 731132253790285927 731117912399443846 8759 +1 1 0.005 0.005 -510.982 1.000 1.000 141.987 C26H37NO4 [M + H]+ C26H38NO4+ OCZJOJKHSMJOSE InChI=1S/C26H37NO4/c1-6-25(2)19-26(14-16-31-25,21-8-10-22(28-3)11-9-21)13-15-27-18-20-7-12-23(29-4)24(17-20)30-5/h7-12,17,27H,6,13-16,18-19H2,1-5H3 [(3,4-dimethoxyphenyl)methyl]({2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl})amine CCC1(CC(CCO1)(CCNCC2=CC(=C(C=C2)OC)OC)C3=CC=C(C=C3)OC)C 4.800 7077669;7077670;7077671;7077672;7077673;7077674;7077675;7077676;3769568 COCONUT:(CNP0170554);SUPERNATURAL:(SN0262068);PUBCHEM:(7077669 7077670 7077671 7077672 7077673 7077674 7077675 7077676 3769568) 3145730 428.280 683 11.387 731132283766976750 731117912479135630 8761 +1 1 0.023 0.024 -476.895 1.000 1.000 123.918 C24H35NO4 [M + H]+ C24H36NO4+ HXVGXVHKKDWYHZ InChI=1S/C24H35NO4/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)29-24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28) Aspochalasin J CC1C2C(NC(=O)C23C(C=C(CCCC(C=CC(=O)O3)O)C)C=C1C)CC(C)C 3.500 21576439;101345390;124839728;124839729;124839730;38348615;146682075;15966841;15974140;162944773;162944770;162944771;162944772;162944774;162944775;162944776;162944777;162944778;162944779;162944780;162944781;162944782;98661584;10222695;11211781;98050078;98050079;26264068;133563858;72752753;24941865 COCONUT:(CNP0215236);CHEBI:(182645);SUPERNATURAL:(SN0138409);MESH:(21576439 24941865 101345390);PUBCHEM:(21576439 101345390 124839728 124839729 124839730 38348615 146682075 15966841 15974140 162944773 162944770 162944771 162944772 162944774 162944775 162944776 162944777 162944778 162944779 162944780 162944781 162944782 98661584 10222695 11211781 98050078 98050079 26264068 133563858 72752753 24941865);LOTUS:(Q105035160 Q77278364);GNPS:(CCMSLIB00000853984);PUBMED:(null);KNAPSACK:(HXVGXVHKKDWYHZ-UHFFFAOYSA-N) 271585398 402.265 683 11.387 731133179502544764 731117912437192586 8760 +1 1 0.136 0.136 -156.698 1.000 1.000 219.015 C16H21NO [M + H]+ C16H22NO+ FOAKNWSNLWCNHO InChI=1S/C16H21NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,8-9,14H2,1-3H3,(H,17,18) N-(2-methylpropyl)dodeca-2,4-dien-8,10-diynamide CC#CC#CCCC=CC=CC(=O)NCC(C)C 3.700 15609886;11160877;11651673;71337744 COCONUT:(CNP0183160);LIPIDMAPS:(LMFA08020379);SUPERNATURAL:(SN0090892);PUBCHEM:(15609886 11160877 11651673 71337744);DSSTox:(DTXSID60765421);LOTUS:(Q104998647 Q104998648 Q104998652 Q104998651 Q82722479);PUBMED:(null) 139858018370 244.170 683 11.388 731132283527901415 731117912516884370 8762 +1 1 0.172 0.172 -376.450 1.000 0.945 71.703 C24H35NO5 [M + H]+ C24H36NO5+ VHMBRXRZSITEPW InChI=1S/C24H35NO5/c1-8-25(9-2)16-17(3)24(26,18-10-12-20(27-4)22(14-18)29-6)19-11-13-21(28-5)23(15-19)30-7/h10-15,17,26H,8-9,16H2,1-7H3 3-(Diethylamino)-1,1-bis(3,4-dimethoxyphenyl)-2-methylpropan-1-ol CCN(CC)CC(C)C(C1=CC(=C(C=C1)OC)OC)(C2=CC(=C(C=C2)OC)OC)O 4.000 3060492 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3060492);DSSTox:(DTXSID60999426) 137506062338 418.260 683 11.388 731132284496785657 731117912554633110 8763 +1 2 0.105 0.105 -408.430 0.035 0.517 83.928 C28H35N5O5 [M + H]+ C28H36N5O5+ MXLJMXBXKWNWJH InChI=1S/C28H35N5O5/c1-18(2)13-21-27(37)33-22(14-19-9-5-3-6-10-19)26(36)30-16-24(34)29-17-25(35)31-23(28(38)32-21)15-20-11-7-4-8-12-20/h3-12,18,21-23H,13-17H2,1-2H3,(H,29,34)(H,30,36)(H,31,35)(H,32,38)(H,33,37) Cyclo(L-Phe-Gly-Gly-L-Phe-L-Leu-) CC(C)CC1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=CC=C3 2.400 101703682 PUBCHEM:(101703682) 2 522.271 683 11.389 731132288565260559 731117912596576154 8764 +1 1 0.105 0.105 -336.121 1.000 0.836 85.247 C30H39N5O5 [M + Na]+ C30H39N5NaO5+ RRUIBVVIIJXYQI InChI=1S/C30H39N5O5/c1-30(2,3)32-29(38)35-15-7-14-33(16-17-35)24-10-9-22(19-23(24)28(37)34-12-5-4-6-13-34)31-27(36)21-8-11-25-26(18-21)40-20-39-25/h8-11,18-19H,4-7,12-17,20H2,1-3H3,(H,31,36)(H,32,38) 4-[4-[(1,3-benzodioxol-5-ylcarbonyl)amino]-2-(piperidinocarbonyl)phenyl]-N~1~-(tert-butyl)-1,4-diazepane-1-carboxamide CC(C)(C)NC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5 3.400 83279695 PUBCHEM:(83279695) 2 572.284 683 11.391 731132369125257941 731117912638519198 8765 +1 1 0.311 0.580 -126.762 1.000 1.000 47.709 C22H28O5 [M + Na]+ C22H28NaO5+ RZMDLBAIWHLFEF InChI=1S/C22H28O5/c1-7-8-16-13-20(25-5)22(21(14-16)26-6)27-15(2)11-17-9-10-18(23-3)19(12-17)24-4/h7,9-10,12-15H,1,8,11H2,2-6H3 2-{[1-(3,4-dimethoxyphenyl)propan-2-yl]oxy}-1,3-dimethoxy-5-(prop-2-en-1-yl)benzene CC(CC1=CC(=C(C=C1)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC 5.200 101835636;91727291 COCONUT:(CNP0156126);SUPERNATURAL:(SN0339436);PUBCHEM:(101835636 91727291) 3145730 395.184 683 11.391 731132253874172018 731117912676267938 8766 +1 1 0.578 0.578 -171.483 1.000 1.000 88.098 C34H38N2O6 [M + H]+ C34H39N2O6+ WXSSVJXPONXCFP InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2 Dipiperamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.800 85117276;10348020 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0226335);HMDB:(HMDB0039456);SUPERNATURAL:(SN0422849);FooDB:(FDB019057);PUBCHEM:(85117276 10348020);LOTUS:(Q105314902 Q105314903 Q105314901);PUBCHEMANNOTATIONDRUG:(null) 858783754 571.281 683 11.391 731133188432218075 731117912718210982 8767 +1 1 0.202 0.210 -173.353 1.000 0.045 77.114 C25H32O9 [M + Na]+ C25H32NaO9+ QQKYKRFSZPVBDT InChI=1S/C25H32O9/c1-8-9-16-10-18(28-3)25(19(11-16)29-4)34-22(14-33-15(2)26)23(27)17-12-20(30-5)24(32-7)21(13-17)31-6/h8,10-13,22-23,27H,1,9,14H2,2-7H3 2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propyl acetate CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 3.600 86576546;162819714;76317428 COCONUT:(CNP0079124);SUPERNATURAL:(SN0312421);PUBCHEM:(86576546 162819714 76317428);LOTUS:(Q105225910);PUBMED:(null) 271581250 499.194 683 11.392 731132310518247830 731117912844040106 8768 +1 1 0.036 0.036 -307.304 0.928 0.927 57.174 C17H35NO6 [M + H]+ C17H36NO6+ OJZIBLPPMMRULX InChI=1S/C17H35NO6/c1-24-10-8-6-4-2-3-5-7-9-18-13-11-17(23,12-19)16(22)15(21)14(13)20/h13-16,18-23H,2-12H2,1H3 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(9-methoxynonyl)amino]cyclohexane-1,2,3,4-tetrol COCCCCCCCCCNC1CC(C(C(C1O)O)O)(CO)O 0.100 156600262 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(156600262) 16777218 350.255 684 11.392 731133192936900607 731117912969869230 8770 +1 1 -Infinity -Infinity -354.928 1.000 0.943 165.538 C15H26N3O4 [M + H]+ C15H27N3O4+ DEIJXZOMCHTQLX InChI=1S/C15H26N3O4/c1-14(2)9-11(15(3,4)18(14)22)13(21)17-7-5-16(6-8-17)10-12(19)20/h11H,5-10H2,1-4H3,(H,19,20) CC1(CC(C(N1[O])(C)C)C(=O)N2CCN(CC2)CC(=O)O)C -2.300 11186043 PUBCHEM:(11186043) 2 313.199 684 11.393 731132297394270512 731117913062143926 8773 +1 1 0.017 0.085 -248.434 1.000 0.344 113.206 C25H32O9 [M + H3N + H]+ C25H36NO9+ JUPXAEVNLDWJAG InChI=1S/C25H32O9/c1-5-17(12-27)24(30)32-13-18(8-9-26)25(31)34-20-10-14(2)6-7-19(28)15(3)11-21-22(20)16(4)23(29)33-21/h5-6,8,11,19-22,26-28H,4,7,9-10,12-13H2,1-3H3 9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 4-hydroxy-2-({[2-(hydroxymethyl)but-2-enoyl]oxy}methyl)but-2-enoate CC=C(CO)C(=O)OCC(=CCO)C(=O)OC1CC(=CCC(C(=CC2C1C(=C)C(=O)O2)C)O)C 0.500 162989110;162989111 COCONUT:(CNP0261983);TeroMol:(TKC184244);SUPERNATURAL:(SN0175718);PUBCHEM:(162989110 162989111) 11534338 494.239 684 11.396 731132310673437097 731117913104086970 8774 +1 1 -Infinity -Infinity -448.348 1.000 0.000 128.951 C15H24N3O5 [M + H]+ C15H25N3O5+ AUGCMOQKFUKIOM InChI=1S/C15H24N3O5/c1-6(2)11(16)13(21)17-7(3)12(20)18-15(14(22)23)5-10(19)8-4-9(8)15/h4,6-11,19H,5,16H2,1-3H3,(H,17,21)(H,18,20)(H,22,23) CC(C)C(C(=O)NC(C)C(=O)NC1(CC(C2C1[CH]2)O)C(=O)O)N -2.900 58403710 PUBCHEM:(58403710) 2 327.179 684 11.400 731133210422954165 731117913183778754 8776 +1 1 0.965 0.965 -81.742 1.000 1.000 204.749 C20H23NO3 [M + H]+ C20H24NO3+ XWQSYLYFCJTIEL InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2 9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.000 50994144;129858538;73155234;131752410;11964516 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0177296);HMDB:(HMDB0038644);CHEBI:(70088 70098);SUPERNATURAL:(SN0442088);FooDB:(FDB018039);PUBCHEM:(50994144 129858538 73155234 131752410 11964516);DSSTox:(DTXSID701141373);LOTUS:(Q27138437 Q105343734);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 326.176 684 11.401 731132309046047103 731117913221527494 8777 +1 1 0.046 0.046 -110.166 1.000 1.000 305.593 C11H12O4 [M + H]+ C11H13O4+ YKJDUNOJZDXYKO InChI=1S/C11H12O4/c1-4-5-9(13)11-8(7(2)12)6-10(14-3)15-11/h4-6H,1-3H3 1-(3-acetyl-5-methoxyfuran-2-yl)but-2-en-1-one CC=CC(=O)C1=C(C=C(O1)OC)C(=O)C 1.800 162961585 COCONUT:(CNP0232770);SUPERNATURAL:(SN0452765);PUBCHEM:(162961585) 3145730 209.081 684 11.403 731132375014060806 731117913263470538 8778 +1 1 0.188 0.188 -129.437 1.000 1.000 85.275 C16H21NO2 [M + H]+ C16H22NO2+ OXLUDJDNYUIQJO InChI=1S/C16H21NO2/c18-16(13-3-4-13)14-5-7-15(8-6-14)19-12-11-17-9-1-2-10-17/h5-8,13H,1-4,9-12H2 Cyclopropyl(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)methanone C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C3CC3 2.600 93727246 PUBCHEM:(93727246) 2 260.165 684 11.407 731132303824138590 731117913301219278 8779 +1 1 0.283 0.283 -296.324 1.000 0.789 25.222 C39H44N2O7 [M + Na]+ C39H44N2NaO7+ BRKAPQBLJCNUGV InChI=1S/C39H44N2O7/c1-40-18-16-25-22-31(42-3)35(44-5)36-32(25)29(40)20-23-8-14-27(15-9-23)48-37-33-28(34(43-4)38(45-6)39(37)46-7)17-19-41(2)30(33)21-24-10-12-26(47-36)13-11-24/h8-15,22,29-30H,16-21H2,1-7H3 CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C(=C(C6=C5C(CC7=CC=C(O3)C=C7)N(CC6)C)OC)OC)OC)OC)OC 6.600 10532309 PUBCHEM:(10532309) 2 675.305 685 11.410 731132305560580457 731117913380911062 8781 +1 1 0.043 0.043 -424.938 1.000 1.000 83.624 C39H44N2O7 [M + H]+ C39H45N2O7+ SVQMVSCWYACSCP InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3 Thalidasine CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC 6.400 118701099;162996314;162996315;159795;417377 COCONUT:(CNP0269691);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(9512);SUPERNATURAL:(SN0356589);KEGG:(C09656);MESH:(159795);PUBCHEM:(118701099 162996314 162996315 159795 417377);DSSTox:(DTXSID801318210);LOTUS:(Q27108420);PUBMED:(null);KNAPSACK:(SVQMVSCWYACSCP-UHFFFAOYSA-N) 137777643894 653.323 685 11.410 731132339219870269 731117913343162322 8780 +1 1 0.914 0.914 -67.172 1.000 1.000 200.872 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 685 11.411 731132373994844918 731117913418659802 8782 +1 1 0.197 0.197 -116.953 1.000 1.000 84.482 C14H16O3 [M + H]+ C14H17O3+ SXVWISLKTAUXGO InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3 Citreoviripyrone B CC=CC=CC=CC1=C(C(=CC(=O)O1)OC)C 2.700 163054157;102193198 COCONUT:(CNP0339341);MiMeDB:(MMDBc0006577);SUPERNATURAL:(SN0358252);PUBCHEM:(163054157 102193198);LOTUS:(Q77375093 Q105263363) 1345323010 233.118 685 11.411 731132309738107274 731117913460602846 8783 +1 1 0.302 0.355 -181.908 1.000 1.000 64.308 C22H26O5 [M + Na]+ C22H26NaO5+ GPTWTKZDAAYJRN InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3 (2R3R)-23-Dihydro-7-Methoxy-3-Methyl-5-(1E)-1-Propen-1-Yl-2-(345-Trimethoxyphenyl)Benzofuran CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)OC)OC 4.700 101288378;5379526;162949285;632845;131751410 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0219898);HMDB:(HMDB0033319);CHEBI:(175771);SUPERNATURAL:(SN0112124);FooDB:(FDB011346);PUBCHEM:(101288378 5379526 162949285 632845 131751410);DSSTox:(DTXSID301318653);LOTUS:(Q105015184);PUBCHEMANNOTATIONDRUG:(null) 138297737258 393.168 685 11.411 731132315643687363 731117913498351586 8784 +1 3 0.073 0.086 -243.484 0.142 0.252 33.155 C16H27NO10 [M + H]+ C16H28NO10+ NUKMOAMTVXXKKG InChI=1S/C16H27NO10/c1-3-16(2,6-17)27-15-13(23)11(21)10(20)8(26-15)5-24-14-12(22)9(19)7(4-18)25-14/h7-15,18-23H,3-5H2,1-2H3 2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-methylbutanenitrile CCC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O -2.700 131751537 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0397533);HMDB:(HMDB0034207);TeroMol:(TKC018645);CHEBI:(169655);SUPERNATURAL:(SN0255543);FooDB:(FDB012506);PUBCHEM:(131751537);PUBCHEMANNOTATIONDRUG 598736938 394.171 685 11.411 731132325387055594 731117913536100326 8785 +1 1 0.667 0.667 -65.427 1.000 1.000 240.332 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 685 11.412 731132361084777097 731117913573849066 8786 +1 1 0.164 0.164 -106.988 1.000 1.000 187.455 C17H26O3 [M + H]+ C17H27O3+ KPLJEKBVCHDNKM InChI=1S/C17H26O3/c1-5-14(2)8-6-9-15(3)10-7-11-17(12-18)13-20-16(4)19/h5,8-9,11,18H,1,6-7,10,12-13H2,2-4H3 CC(=CCC=C(C)C=C)CCC=C(CO)COC(=O)C 3.654 LIPIDMAPS:(LMPR0103010036 LMPR0103010037) 2147483648 279.196 685 11.413 731132290419142949 731117913653540850 8788 +1 1 0.385 0.402 -62.709 1.000 1.000 139.574 C15H22O [M - H2O + H]+ C15H21+ KOBSLTSXWKEUCB InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3 4,7(11)-Guaiadien-8-One CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C 3.200 50922710;162910300;75582266 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0179091);HMDB:(HMDB0038201);TeroMol:(TKC035373);SUPERNATURAL:(SN0190808);FooDB:(FDB017440);PUBCHEM:(50922710 162910300 75582266);LOTUS:(Q105143741);PUBCHEMANNOTATIONDRUG:(null) 867172362 201.164 685 11.413 731132374670127873 731117913615792110 8787 +1 1 0.447 0.447 -229.349 1.000 1.000 180.929 C24H33NO5 [M + H]+ C24H34NO5+ KIWCBZTWRKXAAI InChI=1S/C24H33NO5/c1-27-21-8-7-17(14-22(21)28-2)13-20-19-16-24(30-4)23(29-3)15-18(19)9-11-25(20)10-5-6-12-26/h7-8,14-16,20,26H,5-6,9-13H2,1-4H3 4-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-ol COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2CCCCO)OC)OC)OC 3.700 10621793 PUBCHEM:(10621793) 2 416.244 685 11.415 731132308022636916 731117913691289590 8789 +1 1 0.028 0.028 -679.510 1.000 0.975 55.100 C36H45N3O6 [M + H]+ C36H46N3O6+ CJAFWZXVJIQULR InChI=1S/C36H45N3O6/c1-4-25-7-9-33(45-24(2)41)21-32(42)18-26(27-8-10-34(43)35(19-27)44-3)6-5-13-38-36-20-28(11-14-39-36)29(12-15-40)17-31-23-37-22-30(31)16-25/h8,10-11,14,19-20,22,25-26,29,33,40,43H,4,7,9,12-13,15-18,21,23H2,1-3H3,(H,38,39) CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=C(C1)C=NC3)CCO)C4=CC(=C(C=C4)O)OC)OC(=O)C 3.700 163123455;163123456 COCONUT:(CNP0441074);SUPERNATURAL:(SN0047037);PUBCHEM:(163123455 163123456) 3145730 616.339 685 11.415 731132315517858232 731117913766787070 8791 +1 1 0.038 0.038 -398.921 1.000 0.129 27.000 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ WXSSVJXPONXCFP InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2 Dipiperamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.800 85117276;10348020 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0226335);HMDB:(HMDB0039456);SUPERNATURAL:(SN0422849);FooDB:(FDB019057);PUBCHEM:(85117276 10348020);LOTUS:(Q105314902 Q105314903 Q105314901);PUBCHEMANNOTATIONDRUG:(null) 858783754 593.263 685 11.415 731132333012300306 731117913729038330 8790 +1 1 0.066 0.066 -255.697 1.000 1.000 127.648 C20H34N4O4 [M + Na]+ C20H34N4NaO4+ RXSVYGIGWRDVQC InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26) 1,6-Bis(cyclohexyloximinocarbonyl)hexane C1CCC(=NOC(=O)NCCCCCCNC(=O)ON=C2CCCCC2)CC1 3.500 5063 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0257195);BloodExposome:(5063);METACYC:(CPD-21486);CHEBI:(92984);MESH:(5063);PUBCHEM:(5063);DSSTox:(DTXSID90232494);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493481582 417.247 685 11.418 731132326355939845 731117913804535810 8792 +1 1 0.055 0.055 -518.770 1.000 1.000 134.906 C33H38N2O7 [M + H]+ C33H39N2O7+ OBZHVYYUZCWARA InChI=1S/C33H38N2O7/c1-40-28-17-27-25(16-26(38)33(42-27)22-13-20(4-3-11-36)32(39)29(15-22)41-2)30-19(7-9-35-10-8-34-18-35)12-21-14-23(37)5-6-24(21)31(28)30/h5-6,8,10,13-15,17,19,26,33-34,36-39H,3-4,7,9,11-12,16,18H2,1-2H3 COC1=CC(=CC(=C1O)CCCO)C2C(CC3=C4C(CC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)CCN6CNC=C6)O 4.300 163153082;163153083;163153084;163153085 COCONUT:(CNP0459692);PUBCHEM:(163153082 163153083 163153084 163153085) 2097154 575.276 685 11.420 731132630363289811 731117913842284550 8793 +1 1 0.176 0.176 -112.866 1.000 1.000 233.938 C16H24O2 [M + H]+ C16H25O2+ CIUAVLQXCZTUGX InChI=1S/C16H24O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h6,8,10,12H,1,7,9,11H2,2-5H3 methyl 3,7,11-trimethyldodeca-2,6,9,11-tetraenoate CC(=C)C=CCC(=CCCC(=CC(=O)OC)C)C 5.400 163034645 COCONUT:(CNP0314032);SUPERNATURAL:(SN0046866);PUBCHEM:(163034645) 3145730 249.185 685 11.421 731132310572773792 731117913880033290 8794 +1 1 0.076 0.076 -304.486 1.000 1.000 123.483 C33H38N2O6 [M + H]+ C33H39N2O6+ GKPOCIVHTMBXHD InChI=1S/C33H38N2O6/c1-6-34(7-2)17-18-35-30(24-13-16-27(39-4)28(20-24)40-5)29(32(37)33(35)38)31(36)26-15-14-25(19-22(26)3)41-21-23-11-9-8-10-12-23/h8-16,19-20,30,36H,6-7,17-18,21H2,1-5H3 (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione CCN(CC)CCN1C(C(=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)O)C(=O)C1=O)C4=CC(=C(C=C4)OC)OC 5.500 6245579;5890143;97956526;97956527;98315761;98315765;3666513;3666514 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6245579 5890143 97956526 97956527 98315761 98315765 3666513 3666514) 67108866 559.280 685 11.422 731132365115503275 731117913921976334 8795 +1 1 0.066 0.066 -401.527 1.000 0.968 33.320 C41H46N2O8 [M + Na]+ C41H46N2NaO8+ ODWNDEKOMWWXMH InChI=1S/C41H46N2O8/c1-25(44)49-36-13-10-28(19-35-33-24-41(50-26(2)45)38(47-6)22-30(33)15-17-43(35)4)20-40(36)51-31-11-8-27(9-12-31)18-34-32-23-39(48-7)37(46-5)21-29(32)14-16-42(34)3/h8-13,20-24,34-35H,14-19H2,1-7H3 O-Diacetyldaurisoline CC(=O)OC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C)OC)OC(=O)C)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC 6.600 154828232;195700;71317570 SUPERNATURAL:(SN0262787);MESH:(195700);PUBCHEM:(154828232 195700 71317570);DSSTox:(DTXSID30927554);PUBMED:(null) 137440002118 717.315 685 11.424 731132333582725659 731117914005862422 8797 +1 1 0.080 0.080 -282.753 1.000 1.000 211.982 C21H23NO4 [M + H]+ C21H24NO4+ KDDQZEOAIWFXCN InChI=1S/C21H23NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h7-12,17H,5-6H2,1-4H3 COC1=CC2=CC3C4=CC(=C(C=C4CCN3C=C2C=C1OC)OC)OC 2.700 163142028;163142029 COCONUT:(CNP0452840 CNP0472765);PUBCHEM:(163142028 163142029) 2097154 354.170 685 11.424 731132352230601321 731117913959725074 8796 +1 1 0.462 0.462 -187.669 0.848 0.001 85.037 C17H25N3O4 [M + Na]+ C17H25N3NaO4+ BTRLCEBRYUNRRX InChI=1S/C17H25N3O4/c1-16(2,3)24-15(21)19-20-17(4,11-18)10-12-7-8-13(22-5)14(9-12)23-6/h7-9,20H,10H2,1-6H3,(H,19,21) tert-butyl N-[[2-cyano-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]carbamate CC(C)(C)OC(=O)NNC(C)(CC1=CC(=C(C=C1)OC)OC)C#N 2.600 129605399;129605400;132353575 PUBCHEM:(129605399 129605400 132353575) 2 358.173 686 11.426 731132316176363983 731117914043611162 8798 +1 1 0.406 0.406 -101.652 1.000 0.999 49.760 C23H30O6 [M + Na]+ C23H30NaO6+ ZOPUPXKPXCSWAE InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3 (S)-Virolongin B CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC 5.200 14352168;91734155;153910 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0206777);HMDB:(HMDB0036462);CHEBI:(175219);SUPERNATURAL:(SN0476095);FooDB:(FDB015355);PUBCHEM:(14352168 91734155 153910);DSSTox:(DTXSID50925557 DTXSID801318008);LOTUS:(Q82899909 Q103786460);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 425.194 686 11.427 731132336371937842 731117914085554206 8799 +1 1 0.038 0.038 -432.711 1.000 1.000 173.506 C41H46N2O8 [M + H]+ C41H47N2O8+ ODWNDEKOMWWXMH InChI=1S/C41H46N2O8/c1-25(44)49-36-13-10-28(19-35-33-24-41(50-26(2)45)38(47-6)22-30(33)15-17-43(35)4)20-40(36)51-31-11-8-27(9-12-31)18-34-32-23-39(48-7)37(46-5)21-29(32)14-16-42(34)3/h8-13,20-24,34-35H,14-19H2,1-7H3 O-Diacetyldaurisoline CC(=O)OC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C)OC)OC(=O)C)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC 6.600 154828232;195700;71317570 SUPERNATURAL:(SN0262787);MESH:(195700);PUBCHEM:(154828232 195700 71317570);DSSTox:(DTXSID30927554);PUBMED:(null) 137440002118 695.333 686 11.427 731132346203386451 731117914123302946 8800 +1 1 0.547 0.547 -184.636 1.000 1.000 183.116 C32H36N2O6 [M + H]+ C32H37N2O6+ ZQTGNEFTUYHAAU InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2 Nigramide P C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.300 163023494;11432734;72959348;132602695 COCONUT:(CNP0300526);SUPERNATURAL:(SN0477772);PUBCHEM:(163023494 11432734 72959348 132602695);LOTUS:(Q105381741 Q105381742) 271581186 545.265 686 11.432 731132440155796543 731117914165245990 8801 +1 1 0.084 0.084 -496.292 1.000 1.000 77.906 C34H40N2O7 [M + H]+ C34H41N2O7+ GCZMAMNLUPNIJZ InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3 3a-[6-({14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl}methyl)-2H-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-3-one CN1CC(=O)C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CN5CCC67CCC(CC6OC8=C(C=CC(=C78)C5)OC)O)OCO4 3.400 14707483;14707484;162879277 COCONUT:(CNP0144835);SUPERNATURAL:(SN0102381);PUBCHEM:(14707483 14707484 162879277);LOTUS:(Q105006579) 271581186 589.292 686 11.432 731132384434467658 731117914202994730 8802 +1 1 0.346 0.606 -92.751 1.000 1.000 214.496 C15H21NO [M + H]+ C15H22NO+ RZXMFZFHBTYBOE InChI=1S/C15H21NO/c1-3-14(16-10-6-7-11-16)15(17)13-9-5-4-8-12(13)2/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3 (2S)-1-(2-methylphenyl)-2-pyrrolidin-1-ylbutan-1-one CCC(C(=O)C1=CC=CC=C1C)N2CCCC2 3.500 97183948;97183949;91704996 NORMAN:(NS00017939);PUBCHEM:(97183948 97183949 91704996) 262146 232.170 686 11.433 731132317136859609 731117914240743470 8803 +1 1 0.084 0.084 -217.432 0.998 0.928 45.507 C22H22O9 [M + H]+ C22H23O9+ IOLQZNZXIUEYRV InChI=1S/C22H22O9/c1-25-15-3-11(5-17-20(15)30-9-28-17)19(14-8-27-22(24)13(14)7-23)12-4-16(26-2)21-18(6-12)29-10-31-21/h3-6,13-14,19,23H,7-10H2,1-2H3 4-[bis(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(hydroxymethyl)oxolan-2-one COC1=CC(=CC2=C1OCO2)C(C3COC(=O)C3CO)C4=CC5=C(C(=C4)OC)OCO5 3.000 73069999;11711662 COCONUT:(CNP0189088);SUPERNATURAL:(SN0151006);PUBCHEM:(73069999 11711662);LOTUS:(Q105116759 Q105116760);PUBMED:(null) 271581250 431.135 686 11.433 731132449811084409 731117914278492210 8804 +1 1 0.064 0.064 -367.576 1.000 0.939 97.374 C29H37N5O5 [M + Na]+ C29H37N5NaO5+ MIWSONNLRVZJTR InChI=1S/C29H37N5O5/c1-19(18-35)31-27(37)23(16-21-10-5-3-6-11-21)32-28(38)25-14-9-15-34(25)29(39)24(33-26(36)20(2)30)17-22-12-7-4-8-13-22/h3-8,10-13,18-20,23-25H,9,14-17,30H2,1-2H3,(H,31,37)(H,32,38)(H,33,36) H-Ala-Phe-Pro-Phe-Ala-al CC(C=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)N 1.951 162625302 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(162625302) 16777218 558.269 686 11.436 731132462809232617 731117914316240950 8805 +1 1 0.111 0.111 -398.651 1.000 0.995 89.026 C25H35NO7 [M + H]+ C25H36NO7+ FUDDPCATVZFGCZ InChI=1S/C25H35NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16-21,27-29H,9,13H2,1-5H3,(H,26,31) Lankacidinol CC1C2CC(C=CC(=CCC(C=CC(=CC(C(C1=O)(C(=O)O2)C)NC(=O)C(C)O)C)O)C)O 1.500 155934418;163191566;163193488;163193489;163193490;163193491;163193492;163193493;23305262;102117113;101643269;162911572;162911573;162911574;162911575;162911576;6441442;135993864;139589211;121225227;122362166;90473034;71436246 COCONUT:(CNP0180449);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0095611);PUBCHEM:(155934418 163191566 163193488 163193489 163193490 163193491 163193492 163193493 23305262 102117113 101643269 162911572 162911573 162911574 162911575 162911576 6441442 135993864 139589211 121225227 122362166 90473034 71436246);DSSTox:(DTXSID501099334);LOTUS:(Q111253890 Q111262320 Q111253892 Q111279911 Q111252421 Q111262744 Q110184128 Q27256416) 137777643522 462.249 686 11.436 731132363345506964 731117914358183994 8806 +1 1 0.207 0.207 -374.070 1.000 0.892 42.271 C24H33NO7 [M + H]+ C24H34NO7+ KOEZVGVALFAIMS InChI=1S/C24H33NO7/c1-16(6-8-20(26)31-14-11-25-9-12-30-13-10-25)5-7-18-22(28-3)17(2)19-15-32-24(27)21(19)23(18)29-4/h5H,6-15H2,1-4H3 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(trideuteriomethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)OC 3.000 29983936;71750449;57369365 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(29983936 71750449 57369365);DSSTox:(DTXSID30157455) 137506062338 448.233 686 11.439 731132639930497302 731117914395932734 8807 +1 1 0.137 0.137 -241.062 1.000 0.914 87.533 C35H40N2O7 [M + H]+ C35H41N2O7+ QAXITPGBONUSKB InChI=1S/C35H40N2O7/c1-3-42-28-14-11-26(12-15-28)33(38)31-32(37(35(40)34(31)39)18-8-17-36-19-21-41-22-20-36)27-13-16-29(30(23-27)43-4-2)44-24-25-9-6-5-7-10-25/h5-7,9-16,23,32,38H,3-4,8,17-22,24H2,1-2H3 4-[(4-Ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC(=C(C=C4)OCC5=CC=CC=C5)OCC)O 5.100 4470191;6119001 PUBCHEM:(4470191 6119001) 2 601.292 686 11.440 731132586897717195 731117914437875778 8808 +1 1 0.171 0.171 -267.916 1.000 1.000 47.493 C33H22N2O5 [M + H]+ C33H23N2O5+ PCMAYZDYTWUSCK InChI=1S/C33H22N2O5/c1-38-30-16-22(40-20-10-6-3-7-11-20)14-26-31(30)35-29-18-24-28(17-25(29)33(26)37)34-27-15-21(12-13-23(27)32(24)36)39-19-8-4-2-5-9-19/h2-18H,1H3,(H,34,36)(H,35,37) 11-Methoxy-3,9-diphenoxy-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione COC1=CC(=CC2=C1NC3=CC4=C(C=C3C2=O)NC5=C(C4=O)C=CC(=C5)OC6=CC=CC=C6)OC7=CC=CC=C7 7.100 139788400 PUBCHEM:(139788400) 2 527.161 686 11.440 731132437697934387 731117914588870734 8811 +1 1 0.087 0.087 -331.211 1.000 0.969 45.679 C20H23NO4 [M + Na]+ C20H23NNaO4+ UCJDFFOXXPPGLJ InChI=1S/C20H23NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12H,7-9H2,1-4H3 3,4-Dihydropapaverine Oxalate COC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC)OC)OC 3.100 153809419;22176 COCONUT:(CNP0302558);NORMAN:(NS00036894 NS00082213);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0366635);MESH:(22176);PUBCHEM:(153809419 22176);DSSTox:(DTXSID30974346 DTXSID50219827 DTXSID60973084);PUBMED:(null) 137509470278 364.152 686 11.441 731132370924614381 731117914664368210 8813 +1 1 0.051 0.073 -584.257 0.998 0.006 36.905 C35H40N2O7 [M + Na]+ C35H40N2NaO7+ DSJRPCHHGSEPEB InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40) 3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-3-(4-methoxyphenyl)-N-[2-(pyridin-2-yl)ethyl]propanamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O 5.500 163079493;135640363 COCONUT:(CNP0384561);SUPERNATURAL:(SN0074176);PUBCHEM:(163079493 135640363) 3145730 623.274 687 11.442 731132648902113610 731117914702116950 8815 +1 1 0.445 0.445 -171.701 1.000 0.995 166.279 C33H36N2O6 [M + H]+ C33H37N2O6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 557.265 687 11.442 731132433386189832 731117914744059994 8816 +1 1 0.139 0.139 -261.384 1.000 1.000 161.898 C20H23NO4 [M + H]+ C20H24NO4+ FRBGROYFZXJRAD InChI=1S/C20H23NO4/c1-2-3-4-5-19(22)21-10-8-15(9-11-21)20(23)16-6-7-17-18(14-16)25-13-12-24-17/h2-7,14-15H,8-13H2,1H3 (2E,4E)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]hexa-2,4-dien-1-one CC=CC=CC(=O)N1CCC(CC1)C(=O)C2=CC3=C(C=C2)OCCO3 2.700 33367450 PUBCHEM:(33367450) 2 342.171 687 11.442 731132378260452135 731117914786003038 8817 +1 1 -Infinity -Infinity -228.511 1.000 1.000 85.499 C13H9O3 [M + H]+ C13H10O3+ DBZQQVYULDGVAU InChI=1S/C13H9O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H C1=CC=C(C=C1)OC2=CC=CC=C2C(=O)[O] 2.940 134970122 PUBCHEM:(134970122) 2 214.063 687 11.443 731132364712850080 731117914899249258 8820 +1 1 0.071 0.138 -139.360 1.000 0.996 77.757 C14H12O3 [M + H]+ C14H13O3+ HMLZOBPIONVHTB InChI=1S/C14H12O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-9,15-17H 5-[(Z)-2-(2-hydroxyphenyl)ethenyl]benzene-1,3-diol C1=CC=C(C(=C1)C=CC2=CC(=CC(=C2)O)O)O 3.100 130230398;68752576 SUPERNATURAL:(SN0129634);PUBCHEM:(130230398 68752576);PUBMED:(null) 1048642 229.086 687 11.443 731132369070731969 731117914974746738 8822 +1 1 0.244 0.244 -132.893 1.000 1.000 87.966 C19H25NO2 [M + H]+ C19H26NO2+ OYOPBXQDNNCEEA InChI=1S/C19H25NO2/c1-2-16-22-18-12-10-17(11-13-18)8-4-5-9-19(21)20-14-6-3-7-15-20/h4-5,8-13H,2-3,6-7,14-16H2,1H3 (2E,4E)-1-piperidin-1-yl-5-(4-propoxyphenyl)penta-2,4-dien-1-one CCCOC1=CC=C(C=C1)C=CC=CC(=O)N2CCCCC2 4.200 132098754 PUBCHEM:(132098754) 2 300.197 687 11.443 731132451862099087 731117914861500518 8819 +1 1 0.070 0.070 -126.909 1.000 0.998 49.281 C14H8O3 [M + H]+ C14H9O3+ RTSGJTANVBJFFJ InChI=1S/C14H8O3/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13/h1-8H Diphenic anhydride C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)OC2=O 3.062 72794 NORMAN:(NS00034368);PUBCHEMANNOTATIONSAFETYANDTOXIC;MESH:(72794);PUBCHEM:(72794);DSSTox:(DTXSID0064094);PUBMED 137506324550 225.055 687 11.443 731132455007827109 731117914936997998 8821 +1 1 0.040 0.040 -116.735 1.000 1.000 178.455 C15H12O4 [M + H]+ C15H13O4+ IHOXLUDKLLDPHW InChI=1S/C15H12O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-7,16-18H,8H2 Haginin D C1C(=CC2=C(O1)C=C(C=C2)O)C3=C(C=C(C=C3)O)O 2.400 14077819 COCONUT:(CNP0163381);LIPIDMAPS:(LMPK12080062);SUPERNATURAL:(SN0145847);PUBCHEM:(14077819);LOTUS:(Q105113162);KNAPSACK:(IHOXLUDKLLDPHW-UHFFFAOYSA-N) 2419064850 257.081 687 11.443 731132633685178613 731117915012495478 8823 +1 1 0.056 0.056 -199.413 1.000 1.000 86.216 C23H28O7 [M + Na]+ C23H28NaO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 439.173 687 11.444 731132477900338475 731117915197044866 8828 +1 1 0.007 0.007 -426.829 0.995 0.994 37.225 C22H32N2O7 [M + H]+ C22H33N2O7+ FCDOMXCJLJQRPD InChI=1S/C22H32N2O7/c1-20(2,3)29-18(27)23-16(14-10-12-15(13-11-14)17(25)26)24(31-22(7,8)9)19(28)30-21(4,5)6/h10-13H,1-9H3,(H,25,26) 4-[(E)-N-[(2-methylpropan-2-yl)oxy]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid CC(C)(C)OC(=O)N=C(C1=CC=C(C=C1)C(=O)O)N(C(=O)OC(C)(C)C)OC(C)(C)C 4.600 88348349 PUBCHEM:(88348349) 2 437.226 687 11.445 731132450192766084 731117915276736650 8830 +1 1 0.054 0.054 -426.754 1.000 0.950 30.753 C33H36N2O6 [M + Na]+ C33H36N2NaO6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 579.248 687 11.446 731132376448512785 731117915314485390 8831 +1 1 0.445 0.445 -239.856 1.000 0.986 48.890 C19H19NO3 [M + H]+ C19H20NO3+ OPOVUMHLMNPXPL InChI=1S/C19H19NO3/c21-18-14-7-3-2-6-13(14)8-9-16-17(18)15(12-23-16)19(22)20-10-4-1-5-11-20/h2-3,6-7,12H,1,4-5,8-11H2 Piperidine, 1-((9,10-dihydro-4-oxo-4H-benzo(4,5)cyclohepta(1,2-b)furan-3-yl)carbonyl)- C1CCN(CC1)C(=O)C2=COC3=C2C(=O)C4=CC=CC=C4CC3 3.100 3068507 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3068507);DSSTox:(DTXSID00232405) 137506062338 310.144 687 11.447 731132387055907691 731117915465480346 8835 +1 1 0.132 0.132 -195.373 1.000 1.000 109.278 C20H18O3 [M + H]+ C20H19O3+ HKIGNPHXMNCBCA InChI=1S/C20H18O3/c1-12-8-15-9-18-19(23-11-22-18)10-17(15)20(13(12)2)14-4-6-16(21-3)7-5-14/h4-10H,11H2,1-3H3 Pycnanthulignene C CC1=CC2=CC3=C(C=C2C(=C1C)C4=CC=C(C=C4)OC)OCO3 5.300 46186377 COCONUT:(CNP0224471);SUPERNATURAL:(SN0127987);MESH:(46186377);PUBCHEM:(46186377);LOTUS:(Q105029657);PUBMED 271581254 307.133 687 11.447 731132388872041334 731117915352234130 8832 +1 3 0.541 0.541 -250.690 0.167 0.248 95.598 C23H26O10S [M + Na]+ C23H26NaO10S+ BPWZLGDTNRMNIC InChI=1S/C23H26O10S/c1-28-19-18(32-22(25)16-12-8-5-9-13-16)17(14-30-21(24)15-10-6-4-7-11-15)31-23(29-2)20(19)33-34(3,26)27/h4-13,17-20,23H,14H2,1-3H3 2-[(benzoyloxy)methyl]-5-(methanesulfonyloxy)-4,6-dimethoxyoxan-3-yl benzoate COC1C(C(OC(C1OS(=O)(=O)C)OC)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3 2.500 129829717;162854168 COCONUT:(CNP0116888);SUPERNATURAL:(SN0032201);PUBCHEM:(129829717 162854168) 3145730 517.114 687 11.447 731132548977014449 731117915427731606 8833 +1 1 0.291 0.291 -219.121 0.897 0.907 10.408 C23H28O7 [M + K]+ C23H28KO7+ PFZFRWWDGXFULQ InChI=1S/C23H28O7/c1-8(2)6-11-23-10(22(3,4)27-5)7-9-12(15(25)18-17(29-18)14(9)24)13(23)16(28-11)19-20(30-19)21(23)26/h6-7,10-13,15-20,25H,1-5H3 Hexacyclinol CC(=CC1C23C(C=C4C(C2C(O1)C5C(C3=O)O5)C(C6C(C4=O)O6)O)C(C)(C)OC)C 0.500 101420282;102283573;20112047;139588864;25086400;73158727;11975375 COCONUT:(CNP0137779);SUPERNATURAL:(SN0284406);MESH:(11975375);PUBCHEM:(101420282 102283573 20112047 139588864 25086400 73158727 11975375);DSSTox:(DTXSID101029628);LOTUS:(Q104194650 Q105208255);PUBMED:(null) 137710534726 455.147 687 11.447 731133431227895584 731117915511617694 8836 +1 1 0.390 0.390 -331.253 1.000 1.000 95.590 C19H27NO3 [M + H]+ C19H28NO3+ SUZXRHPREJMNOG InChI=1S/C19H27NO3/c1-2-3-4-5-8-16(20-11-6-7-12-20)19(21)15-9-10-17-18(13-15)23-14-22-17/h9-10,13,16H,2-8,11-12,14H2,1H3 MD-alpha-POP CCCCCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3 4.900 125181407;125181408;132520293 NORMAN:(NS00018090);PUBCHEM:(125181407 125181408 132520293) 262146 318.207 687 11.447 731132376813417244 731117915557755042 8837 +1 1 0.007 0.007 -199.622 1.000 0.555 260.557 C22H24NO2 [M + Na]+ C22H24NNaO2+ FHQADVMGAVYPEY InChI=1S/C22H24NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16-17H,1-4H3 CC(C)[C]=CC(C)(C)C(=NOC(=O)C1=CC=CC=C1)C2=CC=CC=C2 6.300 101003643 PUBCHEM:(101003643) 2 357.170 687 11.448 731132386338681696 731117915603892390 8838 +1 1 0.366 0.445 -138.489 1.000 0.333 277.682 C13H16O4 [M - H2O + H]+ C13H15O3+ BPIMOIWHAHUBPJ InChI=1S/C13H16O4/c1-4-8-9(14)6-11(16-3)12-10(15)5-7(2)17-13(8)12/h6-7,14H,4-5H2,1-3H3 8-ethyl-7-hydroxy-5-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-one CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C 2.200 74184110;23786302;133554318 COCONUT:(CNP0315367);CHEBI:(190932);SUPERNATURAL:(SN0031768);PUBCHEM:(74184110 23786302 133554318) 3145762 219.102 687 11.448 731132391166325656 731117915650029738 8839 +1 1 0.057 0.057 -156.887 1.000 0.500 270.680 C13H16O4 [M + H]+ C13H17O4+ OMWVNQFGCGNZHE InChI=1S/C13H16O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6H,7H2,1-4H3 2,2-Dimethyl-6,7-Dimethoxy-4-Chromanone CC1(CC(=O)C2=CC(=C(C=C2O1)OC)OC)C 1.900 103373 COCONUT:(CNP0248611);NORMAN:(NS00035870);SUPERNATURAL:(SN0269840);PUBCHEM:(103373);DSSTox:(DTXSID0070312);LOTUS:(Q77384846);PUBMED:(null) 137710796866 237.112 687 11.448 731132395771671489 731117915691972782 8840 +1 1 0.058 0.058 -151.011 1.000 0.333 259.146 C21H22O4 [M + H]+ C21H23O4+ VJEUNRYOMSNQQE InChI=1S/C21H22O4/c1-5-21(2,3)17-9-13-8-14(12-25-19(13)11-18(17)23)16-7-6-15(22)10-20(16)24-4/h5-11,22-23H,1,12H2,2-4H3 Burttinol A CC(C)(C=C)C1=C(C=C2C(=C1)C=C(CO2)C3=C(C=C(C=C3)O)OC)O 4.600 636508 COCONUT:(CNP0255757);SUPERNATURAL:(SN0391752);PUBCHEM:(636508);LOTUS:(Q105287193);KNAPSACK:(VJEUNRYOMSNQQE-UHFFFAOYSA-N) 271581202 339.159 687 11.448 731132392785327018 731117915738110130 8841 +1 1 0.715 0.715 -70.516 1.000 1.000 169.304 C23H28O7 [M - H2O + H]+ C23H27O6+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 399.181 687 11.448 731132400662229969 731117915775858870 8842 +1 1 0.438 0.503 -136.097 0.953 0.942 62.270 C23H24O9 [M + H]+ C23H25O9+ URHSJDDWHFGDKK InChI=1S/C23H24O9/c1-26-13-5-10(6-14(27-2)20(13)28-3)16-17-11(19(24)12-8-30-23(25)18(12)16)7-15-21(22(17)29-4)32-9-31-15/h5-7,12,16,18-19,24H,8-9H2,1-4H3 16-hydroxy-8-methoxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C(=C24)OC)OCO5)O 2.660 163188639;117939676 COCONUT:(CNP0255601);SUPERNATURAL:(SN0378069);PUBCHEM:(163188639 117939676);LOTUS:(Q105277783) 271581186 445.151 687 11.448 731132410720170972 731117915859744958 8844 +1 1 0.723 0.723 -74.332 1.000 1.000 154.851 C23H28O7 [M + H]+ C23H29O7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 417.191 687 11.448 731132415493288935 731117915817801914 8843 +1 1 0.056 0.056 -279.915 0.999 0.997 117.520 C24H20FN5O5 [M + K]+ C24H20FKN5O5+ GWEDRNOEFWYKJH InChI=1S/C24H20FN5O5/c25-17-16(11-34-24(33)15-9-5-2-6-10-15)35-23(19(17)31)30-13-28-18-20(26-12-27-21(18)30)29-22(32)14-7-3-1-4-8-14/h1-10,12-13,16-17,19,23,31H,11H2,(H,26,27,29,32) [5-(6-benzamido-9H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate C1=CC=C(C=C1)C(=O)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)COC(=O)C5=CC=CC=C5)F)O 2.662 6567704;16397872;51056055;51400265;51400266;51400267;21177248;92327918;1745301;98284378;2999063 COCONUT:(CNP0371756);CHEBI:(113180);SUPERNATURAL:(SN0116962);PUBCHEM:(6567704 16397872 51056055 51400265 51400266 51400267 21177248 92327918 1745301 98284378 2999063);PUBMED 3145826 516.108 687 11.449 731132525698627114 731117915897493698 8845 +1 1 0.038 0.043 -405.761 1.000 0.999 121.987 C25H24N2O8 [M + K]+ C25H24KN2O8+ YGTOBGZAMBBVIE InChI=1S/C25H24N2O8/c1-32-19-3-7-21(8-4-19)34-14-23(28)26-17-11-16(25(30)31)12-18(13-17)27-24(29)15-35-22-9-5-20(33-2)6-10-22/h3-13H,14-15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31) 3,5-bis[2-(4-methoxyphenoxy)acetamido]benzoic acid COC1=CC=C(C=C1)OCC(=O)NC2=CC(=CC(=C2)C(=O)O)NC(=O)COC3=CC=C(C=C3)OC 3.100 2901757 COCONUT:(CNP0384894);SUPERNATURAL:(SN0449990);PUBCHEM:(2901757);PUBMED 3145794 519.116 687 11.449 731132790367599814 731117915943631046 8846 +1 1 0.418 0.441 -110.010 1.000 1.000 131.319 C23H42NO7P [M + H]+ C23H43NO7P+ NTBBASCGALPTDC InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28) (2-aminoethoxy)[2-hydroxy-3-(octadeca-9,12,15-trienoyloxy)propoxy]phosphinic acid CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O 1.100 74413515;134753565;52925148;162844168;25244635;25244636;90658600 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0104981);HMDB:(HMDB0011509);BloodExposome:(52925148);METACYC:(CPD-8357);CHEBI:(177929);LIPIDMAPS:(LMGP02050029);SUPERNATURAL:(SN0254528);FooDB:(FDB028225);PUBCHEM:(74413515 134753565 52925148 162844168 25244635 25244636 90658600);PUBCHEMANNOTATIONDRUG:(null);LIPID:(LPE(18:3)) 7036995626 476.278 687 11.449 731132726651927433 731117915981379786 8847 +1 1 0.513 0.513 -109.746 1.000 0.205 93.035 C23H28O7 [M + H3N + H]+ C23H32NO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 434.218 687 11.450 731132441846101067 731117916061071566 8848 +1 1 0.072 0.072 -431.235 0.999 0.960 41.428 C25H33NO7 [M + H]+ C25H34NO7+ OWLJDBBFRJXPGM InChI=1S/C25H33NO7/c1-10(2)16(26)20(28)30-21-23(11(3)4)17(32-23)18-25(33-18)22(5)7-6-12-13(9-29-19(12)27)14(22)8-15-24(21,25)31-15/h10-11,14-18,21H,6-9,26H2,1-5H3 [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2-amino-3-methylbutanoate CC(C)C(C(=O)OC1C23C(O2)CC4C5=C(CCC4(C36C(O6)C7C1(O7)C(C)C)C)C(=O)OC5)N 1.300 134236277;134236278 PUBCHEM:(134236277 134236278);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 33554498 460.234 687 11.450 731132559387277012 731117916098820306 8850 +1 1 0.007 0.007 -174.983 1.000 1.000 130.845 C11H16FNO4S [M + H]+ C11H17FNO4S+ DEZINUKFEJNZMX InChI=1S/C11H16FNO4S/c1-8-6-10(12)7-9(2)11(8)18(14,15)13-17-5-4-16-3/h6-7,13H,4-5H2,1-3H3 4-fluoro-N-(2-methoxyethoxy)-2,6-dimethylbenzenesulfonamide CC1=CC(=CC(=C1S(=O)(=O)NOCCOC)C)F 1.600 107326587 PUBCHEM:(107326587) 2 278.086 687 11.452 731132739159342026 731117916140763350 8851 +1 1 0.193 0.193 -389.124 1.000 1.000 175.426 C40H44N2O7 [M + H]+ C40H45N2O7+ CMTKCIMTAINHTK InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45) 4-(1,3-Benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6 4.300 9961347;100950179;49824170 MESH:(9961347);PUBCHEM:(9961347 100950179 49824170);PUBMED:(null) 70 665.323 687 11.455 731132447508411502 731117916178512090 8852 +1 1 0.047 0.047 -398.153 1.000 1.000 141.346 C27H29NO6 [M + H]+ C27H30NO6+ FWECLVZZSJBAKG InChI=1S/C27H29NO6/c1-30-22-8-4-18(5-9-22)12-21(13-19-7-11-24-26(15-19)34-17-33-24)28-27(29)16-20-6-10-23(31-2)25(14-20)32-3/h4-11,14-15,21H,12-13,16-17H2,1-3H3,(H,28,29) N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-(3,4-dimethoxyphenyl)acetamide COC1=CC=C(C=C1)CC(CC2=CC3=C(C=C2)OCO3)NC(=O)CC4=CC(=C(C=C4)OC)OC 4.800 46286301;92865433;92865434 SUPERNATURAL:(SN0097157);PUBCHEM:(46286301 92865433 92865434) 1048578 464.207 687 11.456 731132458480710832 731117916220455134 8853 +1 2 0.117 0.117 -554.116 0.117 0.293 102.919 C29H44N10O7 [M + Na]+ C29H44N10NaO7+ KAOILQBHONVZOC InChI=1S/C29H44N10O7/c1-16-13-23(41)45-21-14-17(9-10-18(16)21)37-24(42)20(8-6-12-35-27(32)33)39-25(43)19(7-5-11-34-26(30)31)38-22(40)15-36-28(44)46-29(2,3)4/h9-10,13-14,19-20H,5-8,11-12,15H2,1-4H3,(H,36,44)(H,37,42)(H,38,40)(H,39,43)(H4,30,31,34)(H4,32,33,35) Boc-grr-amc CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)OC(C)(C)C -1.200 53230042 MESH:(53230042);PUBCHEM:(53230042);PUBMED 70 667.329 687 11.457 731132817429249412 731117916258203874 8854 +1 1 0.025 0.025 -341.411 0.993 0.777 52.996 C27H29NO6 [M + Na]+ C27H29NNaO6+ KQTKWCWXOXAQPF InChI=1S/C27H29NO6/c1-3-32-27(30)17-26(29)22-11-15-24(16-12-22)33-18-20-9-13-23(14-10-20)34-19-25(28-31-2)21-7-5-4-6-8-21/h4-16,26,29H,3,17-19H2,1-2H3 Ethyl 3-hydroxy-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate CCOC(=O)CC(C1=CC=C(C=C1)OCC2=CC=C(C=C2)OCC(=NOC)C3=CC=CC=C3)O 4.700 87106334;86695805;123539597 PUBCHEM:(87106334 86695805 123539597) 2 486.189 687 11.457 731132572838410069 731117916295952614 8855 +1 3 0.125 0.125 -372.030 0.069 0.093 13.010 C27H24N2O4 [M + H]+ C27H25N2O4+ RRRFCIPJHVEITR InChI=1S/C27H24N2O4/c1-32-26(31)17-33-20-10-5-9-19(13-20)21-14-25(30)28-23-11-6-12-24-27(23)22(21)16-29(24)15-18-7-3-2-4-8-18/h2-13,16,21H,14-15,17H2,1H3,(H,28,30) methyl 2-(3-{3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraen-12-yl}phenoxy)acetate COC(=O)COC1=CC=CC(=C1)C2CC(=O)NC3=C4C2=CN(C4=CC=C3)CC5=CC=CC=C5 4.100 125122927;125122928;121541184 COCONUT:(CNP0145081);SUPERNATURAL:(SN0333446);PUBCHEM:(125122927 125122928 121541184) 3145730 441.179 687 11.458 731132416105657331 731117916333701354 8856 +1 1 0.573 0.741 -265.947 0.994 0.919 56.812 C28H35NO6 [M + H]+ C28H36NO6+ SOXDNXJXFYXTBP InChI=1S/C28H35NO6/c1-32-20-10-11-21(24(18-20)34-3)27-22-7-5-6-14-28(22,31)15-16-29(27)26(30)13-9-19-8-12-23(33-2)25(17-19)35-4/h8-13,17-18,22,27,31H,5-7,14-16H2,1-4H3 3-(3,4-dimethoxyphenyl)-1-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]prop-2-en-1-one COC1=CC(=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC(=C(C=C4)OC)OC)O)OC 4.200 127254193;6576501;163077218;16399728;5901931;40823202;40823203;40823204;71964099;1805733;3712939;27723150;27723151 COCONUT:(CNP0379292);SUPERNATURAL:(SN0351435);PUBCHEM:(127254193 6576501 163077218 16399728 5901931 40823202 40823203 40823204 71964099 1805733 3712939 27723150 27723151) 3145730 482.255 688 11.458 731132458552014010 731117916371450094 8857 +1 1 0.199 0.199 -251.451 1.000 0.997 140.705 C25H35NO6 [M + H]+ C25H36NO6+ MEONYSJOJXBUNT InChI=1S/C25H35NO6/c1-6-10-31-24-16(2)12-17(15-23(24)30-11-9-26)19-7-8-20(32-19)18-13-21(27-3)25(29-5)22(14-18)28-4/h12-15,19-20H,6-11,26H2,1-5H3 2-[3-methyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine CCCOC1=C(C=C(C=C1C)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC)OCCN 3.800 142954434 PUBCHEM:(142954434) 2 446.254 688 11.459 731132806733774111 731117916409198834 8858 +1 1 0.083 0.083 -445.650 1.000 0.975 48.170 C29H32N2O5 [M + H]+ C29H33N2O5+ XXYOHHNGEKCFAK InChI=1S/C29H32N2O5/c1-3-4-15-30-29(33)35-23-10-7-9-21(18-23)20-31(2)16-8-17-34-22-13-14-25-27(19-22)36-26-12-6-5-11-24(26)28(25)32/h5-7,9-14,18-19H,3-4,8,15-17,20H2,1-2H3,(H,30,33) 3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-butylcarbamate CCCCNC(=O)OC1=CC=CC(=C1)CN(C)CCCOC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4O3 5.700 10648705 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(10648705);PUBMED:(null) 16777282 489.239 688 11.460 731132462448522462 731117916446947574 8859 +1 1 0.042 0.042 -455.965 1.000 0.992 42.080 C40H44N2O7 [M + Na]+ C40H44N2NaO7+ BSEREUYHFDTZAR InChI=1S/C40H44N2O7/c1-26(2)31-17-18-40(25-46-35(43)28-11-7-6-8-12-28)33(47-36(44)29-13-9-19-41-23-29)21-27(3)15-16-32-38(4,49-32)22-34(39(31,40)5)48-37(45)30-14-10-20-42-24-30/h6-14,19-21,23-24,32-34H,15-18,22,25H2,1-5H3 CC1=CC(C2(CCC(=C(C)C)C2(C(CC3(C(O3)CC1)C)OC(=O)C4=CN=CC=C4)C)COC(=O)C5=CC=CC=C5)OC(=O)C6=CN=CC=C6 6.984 LOTUS:(Q113960090) 268435456 687.305 688 11.461 731132816506502508 731117916522445050 8860 +1 1 0.926 0.926 -40.002 1.000 1.000 135.341 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 688 11.464 731132437509190686 731117916572776702 8862 +1 1 -Infinity -Infinity -330.804 1.000 0.916 132.708 C20H20NO3 [M + H]+ C20H21NO3+ NIXSNFRCTIGSCA InChI=1S/C20H20NO3/c1-19(2)12-13(20(3,4)21(19)24)8-7-11-16-17(22)14-9-5-6-10-15(14)18(16)23/h5-12H,1-4H3 [2,2,5,5-Tetramethyl-3-[(1E)-3-(1,3-dioxoindan-2-ylidene)-1-propenyl]-1H-pyrrole-1-yloxy]radical CC1(C=C(C(N1[O])(C)C)C=CC=C2C(=O)C3=CC=CC=C3C2=O)C 3.000 101232921 PUBCHEM:(101232921) 2 323.153 688 11.465 731132462997976308 731117916614719746 8863 +1 1 0.238 0.238 -257.559 1.000 0.991 144.190 C20H21NO3 [M + H]+ C20H22NO3+ KQYSIFIPXCMPLJ InChI=1S/C20H21NO3/c22-19(21-13-5-2-6-14-21)15-24-18-11-9-17(10-12-18)20(23)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2 Piperidine, 1-((4-benzoylphenoxy)acetyl)- C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3 3.846 3038920 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3038920);DSSTox:(DTXSID10194823) 137506062338 324.160 688 11.467 731132478185551158 731117916669245702 8864 +1 1 0.844 0.920 -57.065 1.000 1.000 222.569 C12H16O3 [M + H]+ C12H17O3+ RKFAZBXYICVSKP InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 A-Asarone CC=CC1=CC(=C(C=C1OC)OC)OC 2.792 5281758;636822;17903 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0031469 HMDB0246912);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(636822 5281758 17903);SUPERNATURAL:(SN0327662);HSDB:(2883-98-9);MESH:(17903 636822 5281758);FooDB:(FDB008006);PUBCHEM:(5281758 636822 17903);COCONUT:(CNP0204500);NORMAN:(NS00018012 NS00076210);CHEBI:(10353 68146 78308 78309);KEGG:(C10430 C17846);DSSTox:(DTXSID00871878 DTXSID20197784 DTXSID601020057);LOTUS:(Q105238396 Q27089385 Q419658);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(RKFAZBXYICVSKP-UHFFFAOYSA-N) 138503521150 209.118 688 11.468 731132453778896026 731117916715383050 8865 +1 1 0.549 0.783 -58.627 1.000 0.999 178.143 C20H20O4 [M + H]+ C20H21O4+ JETDBUNSPWMQCY InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4,6-10,12,19H,1,5,11H2,2-3H3 5-[7-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC4=C(C=C3)OCO4 4.600 52316242;52316243;52316244;52316245;51136385 COCONUT:(CNP0188379);SUPERNATURAL:(SN0163502);PUBCHEM:(52316242 52316243 52316244 52316245 51136385);LOTUS:(Q105126387) 271581186 325.144 688 11.469 731132477673846048 731117916757326094 8866 +1 1 0.756 0.981 -45.501 1.000 1.000 186.831 C19H23NO3 [M + H]+ C19H24NO3+ HFKLKVAMFMBFCX InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,6-dien-1-one C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 4.226 85101233;10041277 COCONUT:(CNP0326642);SUPERNATURAL:(SN0124145);MESH:(10041277);PUBCHEM:(85101233 10041277);LOTUS:(Q105027373 Q105027372);PUBMED:(null) 271581254 314.176 688 11.471 731132459759973574 731117916799269138 8867 +1 1 0.139 0.139 -353.974 1.000 0.958 47.714 C23H23NO3 [M + H]+ C23H24NO3+ NWGGXSLASVEVDV InChI=1S/C23H23NO3/c1-26-20-13-8-14-21(17-20)27-16-15-24-23(25)22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,22H,15-16H2,1H3,(H,24,25) N-[2-(3-methoxyphenoxy)ethyl]-2,2-diphenylacetamide COC1=CC(=CC=C1)OCCNC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3 4.500 3431817 SUPERNATURAL:(SN0256938);PUBCHEM:(3431817);DSSTox:(DTXSID80392415) 137440002050 362.176 688 11.474 731132479322207564 731117916837017878 8868 +1 1 0.346 0.346 -71.586 1.000 1.000 92.181 C16H12O3 [M + H]+ C16H13O3+ ATKADZVINWFQOE InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2 NSC 11863;Piperonylideneacetophenone C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=CC=C3 3.583 5354492;95472;44118918 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5354492 95472 44118918);DSSTox:(DTXSID601236323);PUBMED:(null) 137506062402 253.086 689 11.477 731132459894191313 731117916878960922 8869 +1 1 0.015 0.015 -505.484 1.000 0.928 35.416 C33H40N2O9 [M + H]+ C33H41N2O9+ JAXWQXGHHUWAKY InChI=1S/C33H40N2O9/c1-39-27-11-5-19(13-29(27)41-3)31(36)43-25-15-21-7-8-22(16-25)34(21)33(38)35-23-9-10-24(35)18-26(17-23)44-32(37)20-6-12-28(40-2)30(14-20)42-4/h5-6,11-14,21-26H,7-10,15-18H2,1-4H3 8-[3-(3,4-dimethoxybenzoyloxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3C(=O)N4C5CCC4CC(C5)OC(=O)C6=CC(=C(C=C6)OC)OC)OC 5.100 163019859;15385407;3844445 COCONUT:(CNP0296146);SUPERNATURAL:(SN0160558);PUBCHEM:(163019859 15385407 3844445);LOTUS:(Q105124137) 271581186 609.282 689 11.480 731132487564014978 731117916916709662 8870 +1 1 0.815 0.625 -72.602 1.000 1.000 49.111 C15H33N [M + H]+ C15H34N+ JPZYXGPCHFZBHO InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3 pentadecylamine CCCCCCCCCCCCCCCN 5.478 22590748;17386 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0243828);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(17386);SUPERNATURAL:(SN0172146);HSDB:(2570-26-5);MESH:(17386);PUBCHEM:(22590748 17386);COCONUT:(CNP0430437);NORMAN:(NS00027944);CHEBI:(87551);DSSTox:(DTXSID00171481 DTXSID8062529);LOTUS:(Q7164947);PUBMED:(null) 137798877806 228.269 689 11.480 731132459952911580 731117916962847010 8871 +1 1 0.086 0.099 -373.290 1.000 0.559 123.374 C34H36N2O6 [M + H]+ C34H37N2O6+ NPUAGQSOGDMMPN InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3 Bismorphine B CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6=C7CC8C9C=CC(C1C9(C7=C(O1)C(=C6)O)CCN8C)O)OC3C(C=C4)O 3.250 75144564;145865071;10907908 COCONUT:(CNP0249335);METACYC:(CPD-12316);SUPERNATURAL:(SN0252039);MESH:(10907908);PUBCHEM:(75144564 145865071 10907908);LOTUS:(Q105183413);PUBMED:(null);KNAPSACK:(NPUAGQSOGDMMPN-UHFFFAOYSA-N) 271583318 569.266 689 11.481 731132538952627840 731117917004790054 8872 +1 1 0.607 0.607 -181.721 1.000 0.972 75.696 C38H46N2O6 [M + H]+ C38H47N2O6+ OMGQCNNMUOGPBW InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2 3-[2-(2H-1,3-benzodioxol-5-yl)-4-[6-(2H-1,3-benzodioxol-5-yl)hex-5-en-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7 7.000 75179134;162865168;162865169;46228146 COCONUT:(CNP0128542);SUPERNATURAL:(SN0269352);PUBCHEM:(75179134 162865168 162865169 46228146);LOTUS:(Q105194329);PUBMED:(null) 271581250 627.343 689 11.482 731132468488320277 731117917042538794 8873 +1 1 0.306 0.306 -109.136 1.000 1.000 210.050 C22H26O6 [M + H]+ C22H27O6+ PSHTYLFDZHEUIM InChI=1S/C22H26O6/c1-6-7-26-21-18(24-4)11-16(12-19(21)25-5)14(2)8-15-9-17(23-3)22-20(10-15)27-13-28-22/h6,9-12,14H,1,7-8,13H2,2-5H3 6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2H-1,3-benzodioxole CC(CC1=CC2=C(C(=C1)OC)OCO2)C3=CC(=C(C(=C3)OC)OCC=C)OC 4.800 162875623;15126370 COCONUT:(CNP0140741);SUPERNATURAL:(SN0293878);PUBCHEM:(162875623 15126370);LOTUS:(Q105214186) 271581186 387.181 689 11.484 731132505771488709 731117917080287534 8874 +1 1 0.190 0.190 -320.435 1.000 1.000 122.574 C22H31NO4 [M + H]+ C22H32NO4+ BMSQLJBLCBYBST InChI=1S/C22H31NO4/c1-16(2)27-19-9-7-17(14-20(19)26-3)8-10-21(24)23-13-12-22(25)11-5-4-6-18(22)15-23/h7-10,14,16,18,25H,4-6,11-13,15H2,1-3H3 1-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-[3-methoxy-4-(propan-2-yloxy)phenyl]prop-2-en-1-one CC(C)OC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC 3.500 4366651;163054118;7091268;124308831;124357507;6081439;71964071;11875684 COCONUT:(CNP0339284);SUPERNATURAL:(SN0029744);PUBCHEM:(4366651 163054118 7091268 124308831 124357507 6081439 71964071 11875684) 3145730 374.233 689 11.485 731132513161852414 731117917118036274 8875 +1 1 0.235 0.235 -184.212 1.000 1.000 209.923 C18H31NO2 [M + H]+ C18H32NO2+ AMCKSJIHLFXIIZ InChI=1S/C18H31NO2/c1-4-5-6-9-12-17(20)13-10-7-8-11-14-18(21)19-15-16(2)3/h7-8,11,14,16H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21) Lanyuamide I CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)C 4.300 5318939;78385193 COCONUT:(CNP0315181);SUPERNATURAL:(SN0009274);PUBCHEM:(5318939 78385193);LOTUS:(Q104914555 Q104914554);PUBMED:(null) 271581250 294.243 689 11.485 731132540550657676 731117917159979318 8876 +1 1 0.095 0.095 -340.179 1.000 1.000 95.071 C21H32N2O3 [M + H]+ C21H33N2O3+ QFRAGDAHFBZBLN InChI=1S/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-5-4-6-18(21)20(23)16-7-9-17(26-2)10-8-16/h7-10,18,20,25H,3-6,11-15H2,1-2H3,(H,22,24) 2-[4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-propylacetamide CCCNC(=O)CN1CCC2(CCCCC2C1C3=CC=C(C=C3)OC)O 3.000 127254165;6576408;7004540;124307217;3252622;1804986;1804987;11875281;11875282 COCONUT:(CNP0378593);SUPERNATURAL:(SN0304114);PUBCHEM:(127254165 6576408 7004540 124307217 3252622 1804986 1804987 11875281 11875282) 3145730 361.249 689 11.488 731132465367758079 731117917243865406 8878 +1 1 0.742 0.742 -54.827 1.000 1.000 197.415 C20H25NO3 [M + H]+ C20H26NO3+ BPSWISYORIWKCT InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22) Retrofractamide A CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2 4.522 85366440;11012859 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0192538);HMDB:(HMDB0033447);BloodExposome:(11012859);CHEBI:(168909);SUPERNATURAL:(SN0032066);MESH:(11012859);FooDB:(FDB011485);PUBCHEM:(85366440 11012859);DSSTox:(DTXSID901316243);LOTUS:(Q76416447 Q104943850);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931630 328.191 689 11.489 731132482174334306 731117917285808450 8879 +1 1 0.159 0.159 -268.229 1.000 1.000 233.407 C23H28O6 [M + H]+ C23H29O6+ IYHIDVFUEBFZJV InChI=1S/C23H28O6/c1-14(12-27-16(3)24)15(2)23(17-6-8-19(25-4)21(10-17)26-5)18-7-9-20-22(11-18)29-13-28-20/h6-11,14-15,23H,12-13H2,1-5H3 4-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl acetate CC(COC(=O)C)C(C)C(C1=CC2=C(C=C1)OCO2)C3=CC(=C(C=C3)OC)OC 4.900 14655069;102056208;162907944 COCONUT:(CNP0176530);SUPERNATURAL:(SN0158578);PUBCHEM:(14655069 102056208 162907944);LOTUS:(Q105122747) 271581186 401.197 689 11.489 731132481486468439 731117917327751494 8880 +1 1 0.166 0.166 -105.593 1.000 1.000 105.872 C18H14O7 [M + H]+ C18H15O7+ IEEZTGLEXNATJJ InChI=1S/C18H14O7/c1-9(19)24-18-16(22)15-13(21)7-12(23-2)8-14(15)25-17(18)10-3-5-11(20)6-4-10/h3-8,20-21H,1-2H3 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl acetate CC(=O)OC1=C(OC2=CC(=CC(=C2C1=O)O)OC)C3=CC=C(C=C3)O 3.000 44207404 COCONUT:(CNP0263955);SUPERNATURAL:(SN0143254);PUBCHEM:(44207404);LOTUS:(Q110192987) 271581186 343.082 689 11.489 731132551808169660 731117917365500234 8881 +1 1 0.126 0.126 -254.148 0.956 0.714 25.725 C20H21NO3 [M + Na]+ C20H21NNaO3+ KQYSIFIPXCMPLJ InChI=1S/C20H21NO3/c22-19(21-13-5-2-6-14-21)15-24-18-11-9-17(10-12-18)20(23)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2 Piperidine, 1-((4-benzoylphenoxy)acetyl)- C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3 3.846 3038920 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3038920);DSSTox:(DTXSID10194823) 137506062338 346.142 689 11.490 731132485517194616 731117917403248974 8882 +1 1 0.058 0.058 -702.722 1.000 1.000 78.461 C39H48N2O7 [M + H]+ C39H49N2O7+ BDGSTAANTXRHON InChI=1S/C39H48N2O7/c1-40-23-28-16-29(21-31(42)17-28)33(18-26-9-10-34(43)38(19-26)47-2)37(46)22-36(45)30(15-27-12-13-41-24-27)14-25-8-11-35(44)39(20-25)48-32-6-4-3-5-7-32/h8-13,16-17,19-21,24,30,32-33,36,40-45H,3-7,14-15,18,22-23H2,1-2H3 7-[3-(cyclohexyloxy)-4-hydroxyphenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-{3-hydroxy-5-[(methylamino)methyl]phenyl}-6-[(1H-pyrrol-3-yl)methyl]heptan-3-one CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=CNC=C5)O 5.900 162807204;162807206 COCONUT:(CNP0232804);SUPERNATURAL:(SN0022428);PUBCHEM:(162807204 162807206) 3145730 657.354 689 11.491 731132517872055828 731117917440997714 8883 +1 1 0.006 0.006 -472.890 1.000 0.000 108.281 C40H42N2O6 [M + H]+ C40H43N2O6+ LVJJNVPEHFNADC InChI=1S/C40H42N2O6/c43-21-37-31(27-7-3-1-4-8-27)38(22-44)34-40(24-46)32(28-9-5-2-6-10-28)39(23-45,33(37)41(34)19-25-11-15-29(47)16-12-25)35(37)42(36(38)40)20-26-13-17-30(48)18-14-26/h1-18,31-36,43-48H,19-24H2 4-[[1,5,7,11-Tetrakis(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-6,12-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-3-yl]methyl]phenol C1=CC=C(C=C1)C2C3(C4C5(C3N(C6C2(C(C6(C5C7=CC=CC=C7)CO)N4CC8=CC=C(C=C8)O)CO)CC9=CC=C(C=C9)O)CO)CO 2.900 49798867 PUBCHEM:(49798867);PUBMED:(null) 66 647.312 690 11.492 731132478844056899 731117917478746454 8884 +1 1 0.021 0.021 -418.005 0.994 0.795 48.591 C40H42N2O6 [M + Na]+ C40H42N2NaO6+ XOHSBOZGHGGYTJ InChI=1S/C40H42N2O6/c1-23-19-29(20-24(2)35(23)47-33-15-11-31(12-16-33)41(9)10)39(7,8)30-21-25(3)36(26(4)22-30)48-34-17-13-32(14-18-34)42-37(45)40(27(5)43,28(6)44)38(42)46/h11-22H,1-10H3 3,3-Diacetyl-1-[4-[4-[2-[4-[4-(dimethylamino)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]phenyl]azetidine-2,4-dione CC1=CC(=CC(=C1OC2=CC=C(C=C2)N3C(=O)C(C3=O)(C(=O)C)C(=O)C)C)C(C)(C)C4=CC(=C(C(=C4)C)OC5=CC=C(C=C5)N(C)C)C 8.100 54479965 PUBCHEM:(54479965) 2 669.294 690 11.492 731132482446964077 731117917516495194 8885 +1 1 0.987 0.987 -36.720 1.000 0.994 55.283 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.129 690 11.499 731132489061381517 731117917596186978 8887 +1 1 0.175 0.175 -192.646 0.840 0.998 175.714 C23H36O3 [M + K]+ C23H36KO3+ VWQPNCPIVYGVMV InChI=1S/C23H36O3/c1-2-3-11-15-21(24)16-13-10-8-6-4-5-7-9-12-14-20-17-22(25)19-23(26)18-20/h3,8,10-11,17-19,21,24-26H,2,4-7,9,12-16H2,1H3 5-(12'(S)-Hydroxy-8',14'-Heptadecadienyl)Resorcinol CCC=CCC(CCC=CCCCCCCCC1=CC(=CC(=C1)O)O)O 6.900 74070803;23625142;23626635;90714174 COCONUT:(CNP0134801);LIPIDMAPS:(LMPK15030054);SUPERNATURAL:(SN0402125);PUBCHEM:(74070803 23625142 23626635 90714174);LOTUS:(Q105298226 Q105298227);PUBMED 2419064898 399.228 690 11.500 731132500545385914 731117917633935718 8888 +1 1 0.039 0.039 -413.565 1.000 0.017 93.153 C40H44N2O6 [M + H]+ C40H45N2O6+ GQKBYZPVKVXMJL InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48) (2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-YL]-2,5-bis(2-phenylethyl)hexanediamide C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O 5.200 5327434;102303146;69272666;449129;489758;489761;46936462;44343021 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00069675);PUBCHEM:(5327434 102303146 69272666 449129 489758 489761 46936462 44343021);PUBMED:(null) 17039426 649.326 690 11.501 731132544208090781 731117917671684458 8889 +1 1 0.042 0.042 -565.119 1.000 0.920 68.406 C32H38N2O8 [M + H]+ C32H39N2O8+ CVBMAZKKCSYWQR InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3 Harmonyl COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.261 53486464;154496466;134689651;92209257;92209258;92209259;92209260;518697;123132536;8550;12310903;11757905 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015221);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0056392);MESH:(8550);PUBCHEM:(53486464 154496466 134689651 92209257 92209258 92209259 92209260 518697 123132536 8550 12310903 11757905);COCONUT:(CNP0200666);NORMAN:(NS00008754);CHEBI:(27478);KEGG:(C06541);DSSTox:(DTXSID00859257 DTXSID8020383);LOTUS:(Q5263885);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CVBMAZKKCSYWQR-UHFFFAOYSA-N) 137828237694 579.271 690 11.502 731132498444039599 731117917713627502 8890 +1 1 0.543 0.543 -227.867 1.000 1.000 56.051 C26H48NO7P [M + H]+ C26H49NO7P+ WKQNRCYKYCKESD InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/p+1 2-[hydroxy-[2-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O 4.400 5313992;5313993;134776142;134776143;25200367;139292124;139292123;78384344;24779469;24779470 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0010388);BloodExposome:(24779469);LIPIDMAPS:(LMGP01050038);SUPERNATURAL:(SN0412862);FooDB:(FDB027539);PUBCHEM:(5313992 5313993 134776142 134776143 25200367 139292124 139292123 78384344 24779469 24779470);GNPS:(CCMSLIB00003109450);METACYC:(CPD-8348);CHEBI:(133456 88697);LOTUS:(Q115948052 Q27160591);PUBCHEMANNOTATIONDRUG:(null);LIPID:(LPC(18:3));PUBMED:(null) 7303338090 518.325 690 11.502 731132552428926663 731117917751376242 8891 +1 1 0.018 0.018 -355.311 0.962 0.160 54.207 C15H23BN4O3 [M + H]+ C15H24BN4O3+ PNMGBOZHKHCBCZ InChI=1S/C15H23BN4O3/c1-9(2)20-11(21)8-18-12-13(20)19-10(7-17-12)16-22-14(3,4)15(5,6)23-16/h7,9H,8H2,1-6H3,(H,17,18) 1-isopropyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one B1(OC(C(O1)(C)C)(C)C)C2=CN=C3C(=N2)N(C(=O)CN3)C(C)C 2.036 66607396 PUBCHEM:(66607396) 2 318.197 690 11.504 731132495256368538 731117917793319286 8892 +1 1 0.050 0.050 -158.627 1.000 1.000 105.677 C14H14O3 [M + H]+ C14H15O3+ UEXUYEGMVWZTNW InChI=1S/C14H14O3/c1-17-13(11-14(15)16)10-6-5-9-12-7-3-2-4-8-12/h2-11H,1H3,(H,15,16) 3-methoxy-7-phenylhepta-2,4,6-trienoic acid COC(=CC(=O)O)C=CC=CC1=CC=CC=C1 2.900 86212921;12304796 COCONUT:(CNP0244957);SUPERNATURAL:(SN0368586);PUBCHEM:(86212921 12304796) 3145730 231.102 690 11.506 731132521634346527 731117917831068026 8893 +1 2 0.232 0.232 -311.986 0.011 0.005 103.825 C21H21NO6S [M + H]+ C21H22NO6S+ OEVTZSJQEOGMBK InChI=1S/C21H21NO6S/c1-22(14-10-11-29(25,26)13-14)19(23)12-27-21(24)20-15-6-2-4-8-17(15)28-18-9-5-3-7-16(18)20/h2-9,14,20H,10-13H2,1H3 9H-xanthene-9-carboxylic acid [2-[(1,1-dioxo-3-thiolanyl)-methylamino]-2-oxoethyl] ester CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24 2.100 7117148;7117149;2999361 CHEBI:(104947);PUBCHEM:(7117148 7117149 2999361);PUBMED:(null) 98 416.116 690 11.506 731132611870603369 731117917873011070 8894 +1 1 0.177 0.177 -311.269 0.997 0.992 82.401 C16H28N2O3 [M + Na]+ C16H28N2NaO3+ RIAPBRKKAYFGGL InChI=1S/C16H28N2O3/c1-13(19)18-10-6-14(11-16(20)21)15(12-18)5-9-17-7-3-2-4-8-17/h14-15H,2-12H2,1H3,(H,20,21) 1-{2-[1-acetyl-4-(carboxylatomethyl)piperidin-3-yl]ethyl}piperidin-1-ium CC(=O)N1CCC(C(C1)CCN2CCCCC2)CC(=O)O -1.200 28959691;28959692;74576786 COCONUT:(CNP0059164);PUBCHEM:(28959691 28959692 74576786) 2097154 319.200 690 11.507 731132506492909008 731117917910759810 8895 +1 1 0.409 0.409 -195.642 0.918 1.000 177.448 C18H22FN3O5 [M + K]+ C18H22FKN3O5+ ISQVBIKFQJHCAM InChI=1S/C18H22FN3O5/c1-3-21-9-12(18(24)25)16(23)11-6-13(19)15(17(26-2)14(11)21)22-4-5-27-10(7-20)8-22/h6,9-10H,3-5,7-8,20H2,1-2H3,(H,24,25) 7-[2-(Aminomethyl)morpholin-4-yl]-1-ethyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid CCN1C=C(C(=O)C2=CC(=C(C(=C21)OC)N3CCOC(C3)CN)F)C(=O)O 0.309 139765650 PUBCHEM:(139765650) 2 418.116 691 11.509 731132569092896534 731117917956897158 8896 +1 3 0.253 0.253 -231.808 0.057 0.075 30.144 C31H45N7O7 [M + Na]+ C31H45N7NaO7+ GGODDBKJIJILBL InChI=1S/C31H45N7O7/c1-18(17-39)33-26(40)19(2)34-27(41)20(3)35-29(43)24(16-22-10-6-5-7-11-22)37-30(44)25-13-9-15-38(25)31(45)21(4)36-28(42)23-12-8-14-32-23/h5-7,10-11,17-21,23-25,32H,8-9,12-16H2,1-4H3,(H,33,40)(H,34,41)(H,35,43)(H,36,42)(H,37,44) H-Pro-Ala-Pro-Phe-Ala-Ala-Ala-al CC(C=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C3CCCN3 0.200 11963664 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11963664) 16777218 650.330 691 11.509 731132564097480439 731117917994645898 8897 +1 1 0.106 0.106 -187.497 0.939 0.859 4.940 C19H25NO3 [M + K]+ C19H25KNO3+ QTSNXTDZJSGNOX InChI=1S/C19H25NO3/c1-2-13-21-17-8-10-18(11-9-17)22-14-4-3-5-15-23-19-7-6-12-20-16-19/h6-12,16H,2-5,13-15H2,1H3 3-[5-(4-Propoxyphenoxy)pentoxy]pyridine CCCOC1=CC=C(C=C1)OCCCCCOC2=CN=CC=C2 4.646 86195720 PUBCHEM:(86195720) 2 354.147 691 11.511 731132510808847848 731117918070143378 8899 +1 1 0.117 0.117 -381.699 1.000 0.569 12.746 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ ISWAJVXYKNACPZ InChI=1S/C34H38N2O6/c1-3-41-27-12-10-26(11-13-27)31-30(33(38)34(39)36(31)17-7-16-35-18-20-40-21-19-35)32(37)29-15-14-28(22-24(29)2)42-23-25-8-5-4-6-9-25/h4-6,8-15,22,31,37H,3,7,16-21,23H2,1-2H3 (4E,5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CCOC1=CC=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCCN5CCOCC5 5.100 5826040;5842914;97958196;97958197;3437615;3495083;98376240;98376241 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5826040 5842914 97958196 97958197 3437615 3495083 98376240 98376241) 67108866 593.263 691 11.511 731132515334501897 731117918107892118 8900 +1 1 0.073 0.073 -581.320 1.000 1.000 38.354 C39H48N2O7 [M + Na]+ C39H48N2NaO7+ PWDNEPCXHLOUJH InChI=1S/C39H48N2O7/c1-40-25-8-10-26-24(15-25)4-3-5-27(26)29-16-22(7-11-32(29)43)23-6-9-28-33(44)18-35(48-34(28)17-23)36-30(14-21-12-13-41-19-21)39(47-2)38(46)37(45)31(36)20-42/h3,5,7-8,10-13,16,19,23-28,33-35,40-46H,4,6,9,14-15,17-18,20H2,1-2H3 4-(4-hydroxy-7-{4-hydroxy-3-[6-(methylamino)-1,4,4a,5,6,8a-hexahydronaphthalen-1-yl]phenyl}-octahydro-2H-1-benzopyran-2-yl)-3-(hydroxymethyl)-6-methoxy-5-[(1H-pyrrol-3-yl)methyl]benzene-1,2-diol CNC1CC2CC=CC(C2C=C1)C3=C(C=CC(=C3)C4CCC5C(CC(OC5C4)C6=C(C(=C(C(=C6CO)O)O)OC)CC7=CNC=C7)O)O 5.100 162918765;162918766 COCONUT:(CNP0188149);SUPERNATURAL:(SN0296731);PUBCHEM:(162918765 162918766) 3145730 679.337 691 11.513 731132507289826781 731117918145640858 8901 +1 3 0.222 0.222 -403.489 0.220 0.097 37.258 C28H27N5O2 [M + Na]+ C28H27N5NaO2+ RQRCJFYDZSZZQG InChI=1S/C28H27N5O2/c1-20-7-6-8-21(17-20)31-15-13-30(14-16-31)19-33-25-12-5-4-11-24(25)29-26(33)18-32-27(34)22-9-2-3-10-23(22)28(32)35/h2-12,17H,13-16,18-19H2,1H3 1H-Isoindole-1,3(2H)-dione, 2-((1-((4-(3-methylphenyl)-1-piperazinyl)methyl)-1H-benzimidazol-2-yl)methyl)- CC1=CC(=CC=C1)N2CCN(CC2)CN3C4=CC=CC=C4N=C3CN5C(=O)C6=CC=CC=C6C5=O 4.000 3087656 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3087656);DSSTox:(DTXSID30151094) 137506062338 488.205 691 11.514 731132512817919477 731117918187583902 8902 +1 1 0.611 0.611 -170.900 1.000 1.000 150.474 C36H40N2O6 [M + H]+ C36H41N2O6+ QFSZYBIYCZLMMS InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2 Pipercyclobutanamide B C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 5.600 15508395;162927966;162927967;131751972 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197790);HMDB:(HMDB0036361);CHEBI:(191772);SUPERNATURAL:(SN0304174);MESH:(15508395);FooDB:(FDB015236);PUBCHEM:(15508395 162927966 162927967 131751972);LOTUS:(Q105219749);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 597.297 691 11.515 731132560087725791 731117918225332642 8903 +1 1 0.419 0.419 -171.549 1.000 1.000 137.936 C34H38N2O6 [M + H]+ C34H39N2O6+ QOESZPJYTVEXNN InChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)31-25(11-7-23-9-13-27-29(19-23)41-21-39-27)26(32(31)34(38)36-17-5-2-6-18-36)12-8-24-10-14-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,31-32H,1-6,15-18,21-22H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 5.000 101161832;163030254;11250042;122385045;72769056 COCONUT:(CNP0308604);SUPERNATURAL:(SN0310748);PUBCHEM:(101161832 163030254 11250042 122385045 72769056);LOTUS:(Q105224845 Q105224844) 271581186 571.281 691 11.515 731132567352260363 731117918267275686 8904 +1 1 0.025 0.025 -514.408 1.000 0.867 58.212 C30H39N5O5 [M + Na]+ C30H39N5NaO5+ YVBYTKCYPFMUBG InChI=1S/C30H39N5O5/c1-17(2)25-27(37)32-19(4)28(38)35-15-7-8-23(34-35)26(36)31-18(3)22-12-11-21-10-9-20(16-24(21)33-22)13-14-30(5,6)29(39)40-25/h9-14,16-19,23,25,34H,7-8,15H2,1-6H3,(H,31,36)(H,32,37) CC1C2=NC3=C(C=CC(=C3)C=CC(C(=O)OC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)N1)C)C(C)C)(C)C)C=C2 4.000 118175676;118175758;118175866;130196150;123389978;123442632;72705166 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(118175676 118175758 118175866 130196150 123389978 123442632 72705166);PUBMED:(null) 16777282 572.284 691 11.515 731132575497598816 731117918321801642 8905 +1 1 0.039 0.039 -283.700 1.000 1.000 50.144 C26H39NO4 [M + H]+ C26H40NO4+ UWBDSIDBVCBNIC InChI=1S/C26H39NO4/c1-2-3-4-5-8-11-14-21-30-25(28)15-12-9-6-7-10-13-16-26(29)31-24-19-17-23(22-27)18-20-24/h17-20H,2-16,21H2,1H3 Sebacic acid, 4-cyanophenyl nonyl ester CCCCCCCCCOC(=O)CCCCCCCCC(=O)OC1=CC=C(C=C1)C#N 8.000 91729544 PUBCHEM:(91729544) 2 430.296 691 11.518 731132526084503093 731117918359550382 8906 +1 1 0.924 0.989 -50.734 1.000 1.000 100.739 C19H25NO3 [M + H]+ C19H26NO3+ MIWPBXQTBYPJEF InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2 Piperolein A C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3 3.800 85413392;89728367;11141599 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0196041);HMDB:(HMDB0030185);CHEBI:(174296);SUPERNATURAL:(SN0226910);FooDB:(FDB002001);PUBCHEM:(85413392 89728367 11141599);DSSTox:(DTXSID201317595);LOTUS:(Q105165263 Q2096457);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 316.191 691 11.519 731132528898881113 731117918414076338 8907 +1 1 0.004 0.004 -208.212 1.000 1.000 203.527 C12H15O3 [M]+ C12H16O3+ MYWPPWSBEZRAQI InChI=1S/C12H15O3/c1-6-9-7(2)8(3)11(14-4)12(15-5)10(9)13/h1,6,8H,2-5H3 CC1C(=C(C(=O)C(=C1OC)OC)C=[CH])C 2.000 59805269 PUBCHEM:(59805269) 2 208.110 691 11.521 731132527527343682 731117918497962426 8909 +1 1 0.590 0.925 -149.824 1.000 1.000 92.036 C19H25NO3 [M + Na]+ C19H25NNaO3+ MIWPBXQTBYPJEF InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2 Piperolein A C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3 3.800 85413392;89728367;11141599 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0196041);HMDB:(HMDB0030185);CHEBI:(174296);SUPERNATURAL:(SN0226910);FooDB:(FDB002001);PUBCHEM:(85413392 89728367 11141599);DSSTox:(DTXSID201317595);LOTUS:(Q105165263 Q2096457);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 338.173 691 11.521 731132569269057313 731117918539905470 8910 +1 1 0.191 0.191 -318.049 1.000 1.000 49.248 C33H48N2O4 [M + H]+ C33H49N2O4+ JMWINMCYAOFDPP InChI=1S/C33H48N2O4/c1-21(36)16-25-31(7)17-22(20-34)26(37)29(4,5)24(31)10-11-32(25,8)30(6)13-15-33(27(38)35-39-9)14-12-28(2,3)18-23(33)19-30/h16-17,23-24H,10-15,18-19H2,1-9H3,(H,35,38) (2R,4aS)-2-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-N-methoxy-2,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxamide CC(=O)C=C1C(CCC2C1(C=C(C(=O)C2(C)C)C#N)C)(C)C3(CCC4(CCC(CC4C3)(C)C)C(=O)NOC)C 6.900 117905697 PUBCHEM:(117905697) 2 537.369 691 11.522 731132528118740553 731117918581848514 8911 +1 1 0.062 0.062 -296.312 1.000 1.000 211.705 C21H23NO4 [M + H]+ C21H24NO4+ KDDQZEOAIWFXCN InChI=1S/C21H23NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h7-12,17H,5-6H2,1-4H3 COC1=CC2=CC3C4=CC(=C(C=C4CCN3C=C2C=C1OC)OC)OC 2.700 163142028;163142029 COCONUT:(CNP0452840 CNP0472765);PUBCHEM:(163142028 163142029) 2097154 354.170 691 11.523 731132614164887666 731117918619597254 8912 +1 1 0.014 0.014 -397.640 1.000 1.000 29.237 C33H48N2O4 [M + Na]+ C33H48N2NaO4+ YBICVHNYEUSAJL InChI=1S/C33H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32(36)35-34-27-28-19-18-20-31(26-28)39-33(37)29-22-24-30(38-2)25-23-29/h18-20,22-27H,3-17,21H2,1-2H3,(H,35,36) [3-[(Octadecanoylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate CCCCCCCCCCCCCCCCCC(=O)NN=CC1=CC(=CC=C1)OC(=O)C2=CC=C(C=C2)OC 11.000 9638806;5939311;3848758 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9638806 5939311 3848758) 67108866 559.351 691 11.524 731132570523154220 731117918657345994 8913 +1 1 0.094 0.094 -320.659 1.000 0.982 62.961 C19H19NO3 [M + H]+ C19H20NO3+ QAYAMSQDJBMBEH InChI=1S/C19H20NO3/c1-15-13-19(21)23-18-14-16(7-8-17(15)18)22-12-6-5-11-20-9-3-2-4-10-20/h2-4,7-10,13-14H,5-6,11-12H2,1H3/q+1 1-{4-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]butyl}pyridinium CC1=CC(=O)OC2=C1C=CC(=C2)OCCCC[N+]3=CC=CC=C3 4.053 1897250 SUPERNATURAL:(SN0300457);PUBCHEM:(1897250) 1048578 310.144 692 11.526 731132572330899264 731117918703483342 8914 +1 1 0.179 0.179 -103.255 1.000 1.000 241.192 C14H23NO [M + H]+ C14H24NO+ OCUXKVCDBHKIIP InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,15,16) N-Isobutyl-2E,4E,8Z-Decatrienamide CC=CCCC=CC=CC(=O)NCC(C)C 3.600 87311060;87311177;14427412;10130699;71365553 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0401507);HMDB:(HMDB0030188);CHEBI:(169266);LIPIDMAPS:(LMFA08020366);SUPERNATURAL:(SN0261939);FooDB:(FDB002006);PUBCHEM:(87311060 87311177 14427412 10130699 71365553);DSSTox:(DTXSID30788960);LOTUS:(Q105189607 Q105189608 Q82756042);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140445220970 222.186 692 11.529 731132531558069872 731117918858672602 8917 +1 1 0.058 0.058 -263.293 1.000 1.000 105.850 C21H27NO3 [M + H]+ C21H28NO3+ BITGIXSXFHMOBA InChI=1S/C21H27NO3/c1-4-23-17-9-7-15(8-10-17)21-18-14-20(25-6-3)19(24-5-2)13-16(18)11-12-22-21/h7-10,13-14,21-22H,4-6,11-12H2,1-3H3 6,7-Diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline CCOC1=CC=C(C=C1)C2C3=CC(=C(C=C3CCN2)OCC)OCC 4.000 4441111;6919698;6919699;672676;672677 SUPERNATURAL:(SN0026678);PUBCHEM:(4441111 6919698 6919699 672676 672677) 1048578 342.207 692 11.529 731132528785634898 731117918904809950 8918 +1 1 -Infinity -Infinity -234.905 1.000 1.000 29.958 C11H24FNO2 [M + Na]+ C11H24FNNaO2+ RBTWYEUMGZZNCY InChI=1S/C11H24FNO2/c1-10(2,5-6-12)15-9-11(3,4)14-8-7-13/h5-9,13H2,1-4H3 2-[1-(4-Fluoro-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine CC(C)(CCF)OCC(C)(C)OCCN 0.900 142483299 PUBCHEM:(142483299) 2 244.167 692 11.529 731132529569969764 731117918980307430 8920 +1 1 0.333 0.333 -229.034 1.000 1.000 143.013 C33H38N2O6 [M + H]+ C33H39N2O6+ CFMGHURNJYGOCF InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2 1-[4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 5.200 73100953;11786264 COCONUT:(CNP0422168);SUPERNATURAL:(SN0044337);PUBCHEM:(73100953 11786264);LOTUS:(Q104956733 Q104956731) 271581186 559.281 692 11.531 731132586960631765 731117919059999214 8922 +1 1 0.039 0.039 -476.773 1.000 0.836 56.587 C28H28N2O4 [M + H]+ C28H29N2O4+ XTVPTIAFWYQSSW InChI=1S/C28H28N2O4/c1-22-21-30(27(32)29-26(22)31)17-18-33-19-20-34-28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,21H,17-20H2,1H3,(H,29,31,32) 1-[2-(2-Triphenylmethoxyethoxy)ethyl]thymine CC1=CN(C(=O)NC1=O)CCOCCOC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 4.216 16098875 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16098875);PUBMED:(null) 16777282 457.213 692 11.533 731132545718040230 731117919143885302 8924 +1 1 0.014 0.022 -426.412 1.000 0.995 187.945 C20H23NO8 [M + H]+ C20H24NO8+ WMQZGOXHDRFOHC InChI=1S/C20H23NO8/c1-24-14-9-12(20(23)29-6)13(10-15(14)25-2)21-19(22)11-7-16(26-3)18(28-5)17(8-11)27-4/h7-10H,1-6H3,(H,21,22) methyl 4,5-dimethoxy-2-(3,4,5-trimethoxybenzamido)benzoate COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC 3.000 1712580 COCONUT:(CNP0360259);SUPERNATURAL:(SN0414386);PUBCHEM:(1712580);DSSTox:(DTXSID901173861) 137442099202 406.150 692 11.534 731132580836947862 731117919181634042 8925 +1 1 0.408 0.542 -92.098 1.000 1.000 279.256 C11H12O4 [M + H]+ C11H13O4+ CDICDSOGTRCHMG InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 Sinapaldehyde COC1=CC(=CC(=C1O)OC)C=CC=O 1.400 16109953;5280802;5352903;153710440;10987510;119216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258301);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280802);SUPERNATURAL:(SN0042630 SN0042631);MESH:(5280802);FooDB:(FDB001515);PUBCHEM:(16109953 5280802 5352903 153710440 10987510 119216);COCONUT:(CNP0165715);METACYC:(SINAPALDEHYDE);PLANTCYC:(SINAPALDEHYDE);CHEBI:(27949);KEGG:(C05610);DSSTox:(DTXSID10863340 DTXSID201016569 DTXSID901233504);LOTUS:(Q63392287 Q2288772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CDICDSOGTRCHMG-UHFFFAOYSA-N) 138503391614 209.081 692 11.535 731132534590551669 731117919223577086 8926 +1 1 0.238 0.238 -131.642 1.000 1.000 196.746 C22H24O6 [M + H]+ C22H25O6+ HTBWBWWADZJXID InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3 Wuweizisu C CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3 5.000 13652149;13652150;119112;443027 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258167);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(443027 119112);SUPERNATURAL:(SN0134694);MESH:(119112 443027 13652150);FooDB:(FDB029998);PUBCHEM:(13652149 13652150 119112 443027);GNPS:(CCMSLIB00000851724);COCONUT:(CNP0233097);CHEBI:(10044);KEGG:(C10893);DSSTox:(DTXSID101317497);LOTUS:(Q105033361 Q27108563 Q105033360);PUBMED:(null);KNAPSACK:(HTBWBWWADZJXID-UHFFFAOYSA-N) 138335490430 385.165 692 11.535 731132556904249033 731117919265520130 8927 +1 1 0.236 0.236 -123.711 1.000 1.000 236.516 C23H28O7 [M + H]+ C23H29O7+ VBOXAXOKGSZLFP InChI=1S/C23H28O7/c1-8-9-29-22-18(26-5)12-15-13(2)19(30-20(15)23(22)28-7)14-10-16(24-3)21(27-6)17(11-14)25-4/h8,10-13,19H,1,9H2,2-7H3 (2S3S)-6-O-Allyl-57-Dimethoxy-2-(3'4'5'-Trimethoxyphenyl)-3-Methyl-23-Dihydrobenzofuran CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC(=C(C(=C3)OC)OC)OC 4.300 162999573;162999574 COCONUT:(CNP0273220);SUPERNATURAL:(SN0385915);PUBCHEM:(162999573 162999574);LOTUS:(Q105283388 Q104199201) 271581186 417.192 692 11.535 731132567159322368 731117919303268870 8928 +1 1 0.024 0.024 -310.549 1.000 1.000 76.977 C27H25NO5 [M + H]+ C27H26NO5+ QOXYGLLNVGFXJW InChI=1S/C27H25NO5/c1-4-19-7-9-20(10-8-19)33-25-15-32-24-14-21(11-12-22(24)27(25)30)31-16-26(29)28-23-13-17(2)5-6-18(23)3/h5-15H,4,16H2,1-3H3,(H,28,29) N-(2,5-dimethylphenyl)-2-[[3-(4-ethylphenoxy)-4-oxo-1-benzopyran-7-yl]oxy]acetamide CCC1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)OCC(=O)NC4=C(C=CC(=C4)C)C 5.700 1189600 CHEBI:(121871);PUBCHEM:(1189600);PUBMED:(null) 98 444.181 692 11.535 731132570598651701 731117919374572042 8929 +1 1 -Infinity -Infinity -300.733 0.745 0.902 16.393 C29H44N8O9 [M + Na]+ C29H44N8NaO9+ LSQABMJNRIALAN InChI=1S/C29H44N8O9/c1-17(2)28(44)22(30)11-20-5-7-21(8-6-20)18(3)37-46-10-9-31-24(40)12-32-25(41)13-33-26(42)14-34-27(43)15-35-29(45)23(16-38)36-19(4)39/h5-8,17,22-23,38H,9-16,30H2,1-4H3,(H,31,40)(H,32,41)(H,33,42)(H,34,43)(H,35,45)(H,36,39) (2S)-2-acetamido-N-[2-[[2-[[2-[[2-[2-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-hydroxypropanamide CC(C)C(=O)C(CC1=CC=C(C=C1)C(=NOCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C)C)N -2.300 156557612 PUBCHEM:(156557612) 2 671.309 692 11.538 731132562163906282 731117919412320782 8931 +1 1 0.288 0.288 -158.265 1.000 1.000 188.897 C22H28O6 [M + H]+ C22H29O6+ INGQOQQCQKLKSZ InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3 4-{2-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]propyl}-2,6-dimethoxyphenol CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC 4.800 101173826;163188160;163195114;162900785;162900786 COCONUT:(CNP0168813);SUPERNATURAL:(SN0150136);PUBCHEM:(101173826 163188160 163195114 162900785 162900786);LOTUS:(Q105116191 Q105116193) 271581186 389.197 692 11.538 731132585626843061 731117919458458130 8932 +1 1 0.055 0.055 -431.082 1.000 0.999 136.286 C35H45N3O6 [M + H]+ C35H46N3O6+ BMXPHNASWDRDEI InChI=1S/C35H45N3O6/c1-36-16-15-30(43-18-17-37-22-33(41-3)34(23-37)42-4)12-14-35(39)38-20-29(21-38)28-11-13-31(32(19-28)40-2)44-24-25-5-7-26(8-6-25)27-9-10-27/h5-8,11-13,15-16,19,27,29,33-34H,1,9-10,14,17-18,20-24H2,2-4H3 (3E,5Z)-1-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-4-[2-[(3R)-3,4-dimethoxypyrrolidin-1-yl]ethoxy]-6-(methylideneamino)hexa-3,5-dien-1-one COC1CN(CC1OC)CCOC(=CCC(=O)N2CC(C2)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)C5CC5)OC)C=CN=C 5.200 144088796 PUBCHEM:(144088796) 2 604.339 692 11.538 731132671534578129 731117919500401174 8933 +1 1 0.061 0.061 -300.279 1.000 0.953 184.975 C40H46N2O6 [M + H]+ C40H47N2O6+ SGPLXDKTZNRTDN InChI=1S/C40H46N2O6/c1-3-41-35(43)17-29-27(13-21-5-11-31-33(15-21)47-19-45-31)25-8-7-23-24-9-10-26(37(23)39(25)29)40-28(30(38(24)40)18-36(44)42-4-2)14-22-6-12-32-34(16-22)48-20-46-32/h5-12,15-16,23-30,37-40H,3-4,13-14,17-20H2,1-2H3,(H,41,43)(H,42,44) kingianin c CCNC(=O)CC1C(C2C1C3C(C=C2)C4C=CC3C5C4C(C5CC6=CC7=C(C=C6)OCO7)CC(=O)NCC)CC8=CC9=C(C=C8)OCO9 5.900 53386709;53389072;146165793;76031553 COCONUT:(CNP0466972);SUPERNATURAL:(SN0344952);PUBCHEM:(53386709 53389072 146165793 76031553) 3145730 651.343 693 11.542 731132690333448746 731117919542344218 8934 +1 1 0.036 0.036 -353.692 1.000 0.677 88.955 C39H50N2O6 [M + H]+ C39H51N2O6+ MQENRFUNBLUASO InChI=1S/C39H50N2O6/c1-43-32-14-12-28(24-34(32)46-30-8-4-5-9-30)36(26-40)16-20-38(42,21-17-36)39(45-3)22-18-37(27-41,19-23-39)29-13-15-33(44-2)35(25-29)47-31-10-6-7-11-31/h12-15,24-25,30-31,42H,4-11,16-23H2,1-3H3 4-[4-Cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-methoxycyclohexyl]-1-(3-cyclopentyloxy-4-methoxyphenyl)-4-hydroxycyclohexane-1-carbonitrile COC1=C(C=C(C=C1)C2(CCC(CC2)(C3(CCC(CC3)(C#N)C4=CC(=C(C=C4)OC)OC5CCCC5)OC)O)C#N)OC6CCCC6 6.400 70191078 PUBCHEM:(70191078) 2 643.375 693 11.544 731132585211606954 731117919584287262 8935 +1 1 0.070 0.070 -583.075 0.999 0.628 19.323 C40H46N2O7 [M + Na]+ C40H46N2NaO7+ FALAGGIJBQONRG InChI=1S/C40H46N2O7/c1-25(43)48-35-13-10-27(19-34-31-23-38(47-7)36(45-5)21-28(31)14-17-42(34)3)20-39(35)49-40-24-32-29(22-37(40)46-6)15-16-41(2)33(32)18-26-8-11-30(44-4)12-9-26/h8-13,20-24,33-34H,14-19H2,1-7H3 4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenyl acetate CC(=O)OC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C)OC)OC)OC4=C(C=C5CCN(C(C5=C4)CC6=CC=C(C=C6)OC)C)OC 6.800 21819620;163028261 COCONUT:(CNP0306298);SUPERNATURAL:(SN0080442);PUBCHEM:(21819620 163028261) 3145730 689.320 693 11.545 731132587191318497 731117919626230306 8936 +1 1 0.036 0.036 -336.479 1.000 1.000 139.954 C18H25Cl2NO5 [M + Na]+ C18H25Cl2NNaO5+ XHMUNSFECBYSIM InChI=1S/C18H25Cl2NO5/c1-17(2,3)25-15(22)21(16(23)26-18(4,5)6)9-10-24-14-8-7-12(19)11-13(14)20/h7-8,11H,9-10H2,1-6H3 Di(tert-butyl) 2-(2,4-dichlorophenoxy)ethylimidodicarbonate CC(C)(C)OC(=O)N(CCOC1=C(C=C(C=C1)Cl)Cl)C(=O)OC(C)(C)C 5.200 60088294 PUBCHEM:(60088294) 2 428.101 693 11.548 731132726123445100 731117919668173350 8937 +1 1 0.302 0.302 -255.534 1.000 1.000 177.137 C22H30N2O3 [M + H]+ C22H31N2O3+ MXFWFZGVHOHBHI InChI=1S/C22H30N2O3/c25-22(24-14-16-26-17-15-24)9-6-18-4-7-20(8-5-18)27-21-10-12-23(13-11-21)19-2-1-3-19/h4-9,19,21H,1-3,10-17H2 3-[4-(1-Cyclobutyl piperidin-4-yloxy)phenyl]-1-(morpholin-4-yl)prop-2-ene-1-one C1CC(C1)N2CCC(CC2)OC3=CC=C(C=C3)C=CC(=O)N4CCOCC4 2.900 73295197;90041763 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(73295197 90041763) 16777218 371.233 693 11.548 731132713012050697 731117919710116394 8938 +1 3 0.012 0.012 -213.332 0.014 0.001 120.217 C14H30N2O4 [M + K]+ C14H30KN2O4+ VVNHBOINRBINNS InChI=1S/C14H30N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h5-6,11-14,17-20H,7-10H2,1-4H3 1-[2-[Bis(2-hydroxypropyl)amino]ethenyl-(2-hydroxypropyl)amino]propan-2-ol CC(CN(CC(C)O)C=CN(CC(C)O)CC(C)O)O -0.300 141000327 PUBCHEM:(141000327) 2 329.184 693 11.550 731132726207331193 731117919747865134 8939 +1 2 0.717 0.717 -212.879 0.320 0.993 125.797 C18H18FN3O3 [M + K]+ C18H18FKN3O3+ LHZDPJRHQVYKPA InChI=1S/C18H18FN3O3/c19-14-4-12-15(5-16(14)21-7-9-3-11(21)6-20-9)22(10-1-2-10)8-13(17(12)23)18(24)25/h4-5,8-11,20H,1-3,6-7H2,(H,24,25) 1-cyclopropyl-7-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CC5CC4CN5)F)C(=O)O 1.499 14328919;14328920;10043063;3080978;98110708;25834451;44373441;44373803 BloodExposome:(14328920);MESH:(14328920);PUBCHEM:(14328919 14328920 10043063 3080978 98110708 25834451 44373441 44373803);DSSTox:(DTXSID20910738);PUBMED:(null) 137443147846 382.095 693 11.551 731132655927572843 731117919789808178 8940 +1 1 0.534 0.648 -103.005 1.000 1.000 133.782 C13H17NO [M + H]+ C13H18NO+ KPUJAQRFIJAORQ InChI=1S/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3 alpha-Pyrrolidinopropiophenone CC(C(=O)C1=CC=CC=C1)N2CCCC2 2.600 92203044;92203045;209045 NORMAN:(NS00017320);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(180548);MESH:(209045);PUBCHEM:(92203044 92203045 209045);DSSTox:(DTXSID50897462);PUBMED:(null) 137506324582 204.138 693 11.551 731132572490282827 731117919827556918 8941 +1 1 0.062 0.062 -244.650 1.000 1.000 238.529 C29H28O7 [M + H]+ C29H29O7+ POXCDQNGAHXIEU InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 6.600 1757893;3680577 COCONUT:(CNP0378958);SUPERNATURAL:(SN0291299);PUBCHEM:(1757893 3680577) 3145730 489.191 693 11.551 731132593126258702 731117919865305658 8942 +1 1 0.410 0.480 -218.763 1.000 1.000 38.494 C24H48NO7P [M + H]+ C24H49NO7P+ LFUDDCMNKWEORN InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/p+1 1-[(9E)-hexadecenoyl]-sn-glycero-3-phosphocholine CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O 4.700 5313980;5313981;5313982;156963576;156963577;24779460;24779461;24779462 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0010383 HMDB0256155);MiMeDB:(MMDBc0033275 MMDBc0034127);BloodExposome:(24779460 24779461);LIPIDMAPS:(LMGP01050021 LMGP01050022);SUPERNATURAL:(SN0204284);FooDB:(FDB027534);PUBCHEM:(5313980 5313981 5313982 156963576 156963577 24779460 24779461 24779462);GNPS:(CCMSLIB00003126793);METACYC:(CPD-8344);CHEBI:(84752 73851);DSSTox:(DTXSID701108020);LOTUS:(Q27144179);YMDB:(YMDB02210 YMDB01184);PUBCHEMANNOTATIONDRUG;PUBMED 141521131626 494.325 693 11.552 731132572716775251 731117919940803138 8944 +1 1 0.019 0.019 -374.561 0.993 0.987 11.836 C17H24FNO4 [M + K]+ C17H24FKNO4+ PRZYFGRTIWWQFH InChI=1S/C17H24FNO4/c1-16(2,3)23-15(22)19(11-17(4,5)14(20)21)10-12-6-8-13(18)9-7-12/h6-9H,10-11H2,1-5H3,(H,20,21) 3-((tert-Butoxycarbonyl)(4-fluorobenzyl)amino)-2,2-dimethylpropanoic acid CC(C)(C)OC(=O)N(CC1=CC=C(C=C1)F)CC(C)(C)C(=O)O 3.100 164888537 PUBCHEM:(164888537) 2 364.131 693 11.553 731132576139327339 731117919982746182 8945 +1 1 0.154 0.154 -161.567 0.992 0.972 115.003 C14H25N5O2S [M + H]+ C14H26N5O2S+ JEWOEUBVARONCF InChI=1S/C14H25N5O2S/c1-4-19-13(18-5-7-21-8-6-18)16-17-14(19)22-10-12(20)15-9-11(2)3/h11H,4-10H2,1-3H3,(H,15,20) 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide CCN1C(=NN=C1SCC(=O)NCC(C)C)N2CCOCC2 1.300 9378584 PUBCHEM:(9378584) 2 328.182 693 11.553 731132600004917295 731117920062437966 8947 +1 1 0.033 0.049 -181.579 1.000 1.000 264.135 C16H14O3 [M + H]+ C16H15O3+ FHRISBHMMPFILY InChI=1S/C16H14O3/c1-19-16-10-13(14(17)11-15(16)18)9-5-8-12-6-3-2-4-7-12/h2-11,17H,1H3 5-hydroxy-2-methoxy-4-(3-phenylprop-2-en-1-ylidene)cyclohexa-2,5-dien-1-one COC1=CC(=CC=CC2=CC=CC=C2)C(=CC1=O)O 2.900 21721180;73829627 COCONUT:(CNP0112309);SUPERNATURAL:(SN0086012);PUBCHEM:(21721180 73829627) 3145730 255.102 693 11.554 731132629314713800 731117920100186706 8948 +1 1 0.078 0.078 -407.706 1.000 1.000 57.577 C26H31NO5 [M + H]+ C26H32NO5+ RCWPSTBWUZGDRM InChI=1S/C26H31NO5/c1-5-31-15-7-14-27-23(19-10-8-17(3)9-11-19)22(25(29)26(27)30)24(28)20-12-13-21(32-6-2)18(4)16-20/h8-13,16,23,28H,5-7,14-15H2,1-4H3 (5R)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione CCOCCCN1C(C(=C(C2=CC(=C(C=C2)OCC)C)O)C(=O)C1=O)C3=CC=C(C=C3)C 4.600 7829949;7829950;5826043;3437618 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(7829949 7829950 5826043 3437618) 67108866 438.228 693 11.554 731132579779983235 731117920142129750 8949 +1 1 0.134 0.134 -215.084 1.000 0.977 58.762 C20H23NO3 [M + Na]+ C20H23NNaO3+ ZPOROEBGHMWWDI InChI=1S/C20H23NO3/c22-20(24-16-13-21-11-14-23-15-12-21)19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19H,11-16H2 Acetic acid, 2,2-diphenyl-, 2-morpholinoethyl ester C1COCCN1CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3 3.100 5253420;40202 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5253420 40202);DSSTox:(DTXSID30966367 DTXSID40985524 DTXSID70202918);PUBMED:(null) 137506062402 348.157 693 11.556 731132580719507342 731117920230210142 8951 +1 1 -Infinity -Infinity -534.379 0.999 0.000 123.744 C15H24N3O5 [M + H]+ C15H25N3O5+ AUGCMOQKFUKIOM InChI=1S/C15H24N3O5/c1-6(2)11(16)13(21)17-7(3)12(20)18-15(14(22)23)5-10(19)8-4-9(8)15/h4,6-11,19H,5,16H2,1-3H3,(H,17,21)(H,18,20)(H,22,23) CC(C)C(C(=O)NC(C)C(=O)NC1(CC(C2C1[CH]2)O)C(=O)O)N -2.900 58403710 PUBCHEM:(58403710) 2 327.179 693 11.557 731132591184295931 731117920272153186 8952 +1 1 0.983 0.983 -46.314 1.000 1.000 230.009 C20H23NO3 [M + H]+ C20H24NO3+ XWQSYLYFCJTIEL InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2 9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.000 50994144;129858538;73155234;131752410;11964516 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0177296);HMDB:(HMDB0038644);CHEBI:(70088 70098);SUPERNATURAL:(SN0442088);FooDB:(FDB018039);PUBCHEM:(50994144 129858538 73155234 131752410 11964516);DSSTox:(DTXSID701141373);LOTUS:(Q27138437 Q105343734);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 326.176 693 11.557 731132602882209851 731117920322484838 8953 +1 1 0.327 0.327 -197.943 1.000 0.999 140.696 C33H36N2O6 [M + H]+ C33H37N2O6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 557.265 694 11.561 731132877084835719 731117920364427882 8954 +1 1 0.026 0.026 -704.040 0.957 0.932 64.639 C34H48N2O4 [M + H]+ C34H49N2O4+ YWSXGJOZGXMKOZ InChI=1S/C34H48N2O4/c1-24-9-12-26-20-33(35)36-22-27(26)23-39-30(15-18-34(24)16-5-6-17-34)21-28(37)13-10-25-11-14-31(38)32(19-25)40-29-7-3-2-4-8-29/h11,14,19-20,22,24,28-30,33,36-38H,2-8,10,13,15-18,21,23,35H2,1H3 CC1C#CC2=CC(NC=C2COC(CCC13CCCC3)CC(CCC4=CC(=C(C=C4)O)OC5CCCCC5)O)N 6.200 163180410;163180411 COCONUT:(CNP0476870);SUPERNATURAL:(SN0462349);PUBCHEM:(163180410 163180411) 3145730 549.369 694 11.563 731132581453510561 731117920402176622 8955 +1 1 0.410 0.410 -119.201 1.000 0.994 100.755 C20H22O4 [M + H]+ C20H23O4+ ASUIJWWJFVZGGG InChI=1S/C20H22O4/c1-4-5-14-9-16(20(21)19(11-14)22-3)13(2)8-15-6-7-17-18(10-15)24-12-23-17/h4,6-7,9-11,13,21H,1,5,8,12H2,2-3H3 2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-6-methoxy-4-(prop-2-en-1-yl)phenol CC(CC1=CC2=C(C=C1)OCO2)C3=C(C(=CC(=C3)CC=C)OC)O 5.000 52316240;52316241;51136489 COCONUT:(CNP0297868);SUPERNATURAL:(SN0014446);PUBCHEM:(52316240 52316241 51136489) 3145730 327.160 694 11.563 731132604585097286 731117920444119666 8956 +1 1 0.030 0.030 -484.644 0.996 0.931 31.074 C34H48N2O4 [M + Na]+ C34H48N2NaO4+ YWSXGJOZGXMKOZ InChI=1S/C34H48N2O4/c1-24-9-12-26-20-33(35)36-22-27(26)23-39-30(15-18-34(24)16-5-6-17-34)21-28(37)13-10-25-11-14-31(38)32(19-25)40-29-7-3-2-4-8-29/h11,14,19-20,22,24,28-30,33,36-38H,2-8,10,13,15-18,21,23,35H2,1H3 CC1C#CC2=CC(NC=C2COC(CCC13CCCC3)CC(CCC4=CC(=C(C=C4)O)OC5CCCCC5)O)N 6.200 163180410;163180411 COCONUT:(CNP0476870);SUPERNATURAL:(SN0462349);PUBCHEM:(163180410 163180411) 3145730 571.351 694 11.563 731132626605193397 731117920477674102 8957 +1 1 0.099 0.099 -486.482 1.000 0.984 102.200 C34H40N2O7 [M + H]+ C34H41N2O7+ GCZMAMNLUPNIJZ InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3 3a-[6-({14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl}methyl)-2H-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-3-one CN1CC(=O)C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CN5CCC67CCC(CC6OC8=C(C=CC(=C78)C5)OC)O)OCO4 3.400 14707483;14707484;162879277 COCONUT:(CNP0144835);SUPERNATURAL:(SN0102381);PUBCHEM:(14707483 14707484 162879277);LOTUS:(Q105006579) 271581186 589.291 694 11.564 731132691314915893 731117920519617146 8958 +1 4 0.133 0.133 -211.046 0.012 0.012 25.965 C35H48O12 [M + H]+ C35H49O12+ QJWFRPTTWCZQSG InChI=1S/C35H48O12/c1-7-28(36)42-22-16-34(17-23-43-29(37)8-2,18-24-44-30(38)9-3)14-13-15-35(19-25-45-31(39)10-4,20-26-46-32(40)11-5)21-27-47-33(41)12-6/h7-12H,1-6,13-27H2 [9-Prop-2-enoyloxy-3,3,7,7-tetrakis(2-prop-2-enoyloxyethyl)nonyl] prop-2-enoate C=CC(=O)OCCC(CCCC(CCOC(=O)C=C)(CCOC(=O)C=C)CCOC(=O)C=C)(CCOC(=O)C=C)CCOC(=O)C=C 7.100 164788913 PUBCHEM:(164788913) 2 661.325 694 11.564 731132623312664738 731117920557365886 8959 +1 1 0.088 0.088 -237.760 1.000 0.989 80.103 C25H33NO7 [M + H]+ C25H34NO7+ WMIKBEQECGUVFC InChI=1S/C25H33NO7/c1-5-29-20-11-9-18(15-22(20)31-7-3)13-14-26-24(27)17-33-25(28)19-10-12-21(30-6-2)23(16-19)32-8-4/h9-12,15-16H,5-8,13-14,17H2,1-4H3,(H,26,27) [2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] 3,4-diethoxybenzoate CCOC1=C(C=C(C=C1)CCNC(=O)COC(=O)C2=CC(=C(C=C2)OCC)OCC)OCC 4.400 24355145 PUBCHEM:(24355145) 2 460.234 694 11.564 731132606984239185 731117920599308930 8960 +1 1 0.540 0.540 -252.349 1.000 0.999 68.195 C29H38N2O6 [M + H]+ C29H39N2O6+ MOTJMGVDPWRKOC InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34) (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4 2.400 118673080;9914310;5310990;134692360;22883727;69977291;58480822;6101870;25191017;25216562;25216564;25216566;25216568;25216694;25216696;25216698;25216829;25216831;69091839;54083447;10625530;159594;11962035;57614586 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00069259);HMDB:(HMDB0242606);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(159595 159594 5310990);CHEBI:(135810);MESH:(159594 5310990);PUBCHEM:(118673080 9914310 5310990 134692360 22883727 69977291 58480822 6101870 25191017 25216562 25216564 25216566 25216568 25216694 25216696 25216698 25216829 25216831 69091839 54083447 10625530 159594 11962035 57614586);DSSTox:(DTXSID20173240 DTXSID40870204);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137560850542 511.281 694 11.566 731132607672105052 731117920637057670 8961 +1 1 0.498 0.498 -153.664 1.000 1.000 205.172 C21H22O5 [M + H]+ C21H23O5+ UIWUAELYQAENKN InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3 4-methoxy-6-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C(=C3)OC)OCO4 4.500 52326143;52326144;52326145;52326146;53438828;51136584;162929135;162929136;162929137;162929138;131751072 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0198932);HMDB:(HMDB0030716);CHEBI:(175555);SUPERNATURAL:(SN0371684);PUBCHEM:(52326143 52326144 52326145 52326146 53438828 51136584 162929135 162929136 162929137 162929138 131751072);DSSTox:(DTXSID20701542);GNPS:(CCMSLIB00000846663);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137492435050 355.155 694 11.567 731132637627824384 731117920683195018 8962 +1 1 0.588 0.588 -133.877 1.000 0.973 105.681 C23H26O7 [M + Na]+ C23H26NaO7+ TXMPVOYUEWSAFV InChI=1S/C23H26O7/c1-6-7-16-10-20(25-4)23(21(11-16)26-5)29-14(2)22(30-15(3)24)17-8-9-18-19(12-17)28-13-27-18/h6,8-12,14,22H,1,7,13H2,2-5H3 1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate CC(C(C1=CC2=C(C=C1)OCO2)OC(=O)C)OC3=C(C=C(C=C3OC)CC=C)OC 4.600 131751084 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0357581);HMDB:(HMDB0030827);CHEBI:(175310);SUPERNATURAL:(SN0362694);PUBCHEM:(131751084);PUBCHEMANNOTATIONDRUG:(null) 53477418 437.158 694 11.567 731132672780286439 731117920846772878 8963 +1 1 0.027 0.027 -501.699 1.000 0.998 32.262 C23H31NO4S [M + Na]+ C23H31NNaO4S+ CKFWDLFFXXVSBJ InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3 (3S,5S)-3-butyl-3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide CCCCC1(CS(=O)(=O)C2=CC(=C(C=C2C(N1)C3=CC=CC=C3)OC)OC)CC 4.500 58649000;9823277;23496752;53725532;46239466;60083547 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(9823277);MESH:(9823277);PUBCHEM:(58649000 9823277 23496752 53725532 46239466 60083547);PUBMED:(null) 20971590 440.187 694 11.571 731132697979665038 731117920884521618 8964 +1 1 0.039 0.039 -598.605 1.000 1.000 158.708 C23H31NO4S [M + H]+ C23H32NO4S+ CKFWDLFFXXVSBJ InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3 (3S,5S)-3-butyl-3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide CCCCC1(CS(=O)(=O)C2=CC(=C(C=C2C(N1)C3=CC=CC=C3)OC)OC)CC 4.500 58649000;9823277;23496752;53725532;46239466;60083547 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(9823277);MESH:(9823277);PUBCHEM:(58649000 9823277 23496752 53725532 46239466 60083547);PUBMED:(null) 20971590 418.205 694 11.572 731132619437127817 731117920926464662 8965 +1 1 0.039 0.039 -277.548 1.000 1.000 108.069 C18H29NO2 [M + H]+ C18H30NO2+ GXRQZKLWHNBLTO InChI=1S/C18H29NO2/c1-4-17(20)13-11-9-7-5-6-8-10-12-14-18(21)19-15-16(2)3/h7-14,16-17,20H,4-6,15H2,1-3H3,(H,19,21) 12-hydroxy-N-(2-methylpropyl)tetradeca-2,4,8,10-tetraenamide CCC(C=CC=CCCC=CC=CC(=O)NCC(C)C)O 3.900 101153416;162845438;162845439 COCONUT:(CNP0106518);SUPERNATURAL:(SN0118115);PUBCHEM:(101153416 162845438 162845439);LOTUS:(Q104667824) 271581186 292.228 694 11.574 731132729713769366 731117920964213402 8966 +1 1 0.004 0.004 -410.861 0.995 0.990 147.651 C33H47N7O7 [M + H]+ C33H48N7O7+ PSKUPKVCIFZZAQ InChI=1S/C33H47N7O7/c1-19(2)14-25(33(47)40-29(20(3)4)30(35)44)39-32(46)26(16-21-8-6-5-7-9-21)38-28(43)18-36-27(42)17-37-31(45)24(34)15-22-10-12-23(41)13-11-22/h5-13,19-20,24-26,29,41H,14-18,34H2,1-4H3,(H2,35,44)(H,36,42)(H,37,45)(H,38,43)(H,39,46)(H,40,47) H-Tyr-Gly-Gly-Phe-Leu-Val-NH2 CC(C)CC(C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N 0.987 44353961 PUBCHEM:(44353961) 2 654.360 694 11.575 731132641788574003 731117921001962142 8967 +1 1 0.101 0.101 -440.227 1.000 1.000 94.561 C32H38N2O4 [M + H]+ C32H39N2O4+ ISYAJDFASPMBOB InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37) (2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid CCCOC1=C(C=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)N4CCCCC4 6.300 56929502 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(56929502);PUBMED:(null) 16777282 515.291 695 11.577 731132780775226525 731117921085848226 8968 +1 1 0.022 0.022 -203.336 0.995 0.999 34.694 C25H18F2N6O3 [M + Na]+ C25H18F2N6NaO3+ XZSOFLRGMHIZOC InChI=1S/C25H18F2N6O3/c1-11-6-15-19(17(26)8-11)28-24(35)21(15)31-30-14-5-3-4-13(10-14)23(34)33-32-22-16-7-12(2)9-18(27)20(16)29-25(22)36/h3-10,28-29,35-36H,1-2H3 3-[(7-fluoro-2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-N-[(7-fluoro-2-hydroxy-5-methyl-1H-indol-3-yl)imino]benzamide CC1=CC2=C(C(=C1)F)NC(=C2N=NC3=CC=CC(=C3)C(=O)N=NC4=C(NC5=C4C=C(C=C5F)C)O)O 6.500 166205930 PUBCHEM:(166205930) 2 511.129 695 11.580 731132705260976836 731117921127791270 8969 +1 1 0.954 0.960 -6.913 1.000 1.000 124.015 C20H25NO3 [M + H]+ C20H26NO3+ BPSWISYORIWKCT InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22) Retrofractamide A CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2 4.522 85366440;11012859 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0192538);HMDB:(HMDB0033447);BloodExposome:(11012859);CHEBI:(168909);SUPERNATURAL:(SN0032066);MESH:(11012859);FooDB:(FDB011485);PUBCHEM:(85366440 11012859);DSSTox:(DTXSID901316243);LOTUS:(Q76416447 Q104943850);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931630 328.191 695 11.580 731132624864557226 731117921211677354 8970 +1 1 0.042 0.042 -544.903 1.000 1.000 65.787 C33H38N4O7 [M + H]+ C33H39N4O7+ FURZNSUWQRNYOG InChI=1S/C33H38N4O7/c1-6-20-16(2)26(36-33(20)44)13-24-17(3)21(7-9-30(39)40)27(34-24)15-28-22(8-10-31(41)42)18(4)25(35-28)14-29-23(11-12-38)19(5)32(43)37-29/h13-15,34-35,38H,6-12H2,1-5H3,(H,37,43)(H,39,40)(H,41,42) 3-[2-[[3-(2-carboxyethyl)-5-[[3-(2-hydroxyethyl)-4-methyl-5-oxopyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid CCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C)CCO)C)CCC(=O)O)N2)CCC(=O)O)C)C 1.300 21775124;73836627 COCONUT:(CNP0325137 CNP0082979);SUPERNATURAL:(SN0393208 SN0250748);PUBCHEM:(21775124 73836627) 3145730 603.282 695 11.581 731132739956259809 731117921266203310 8971 +1 1 0.034 0.034 -419.297 0.999 0.961 150.706 C23H32N4O5 [M + Na]+ C23H32N4NaO5+ UATKJYKRVZJSIE InChI=1S/C23H32N4O5/c1-3-24-13-22(29)26-18-9-5-7-11-20(18)31-15-17(28)16-32-21-12-8-6-10-19(21)27-23(30)14-25-4-2/h5-12,17,24-25,28H,3-4,13-16H2,1-2H3,(H,26,29)(H,27,30) Acetamide, N,N'-((2-hydroxy-1,3-propanediyl)bis(oxy-2,1-phenylene))bis(2-(ethylamino)-, ethanedioate (1:2) CCNCC(=O)NC1=CC=CC=C1OCC(COC2=CC=CC=C2NC(=O)CNCC)O 1.200 3078414 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3078414);DSSTox:(DTXSID70153118) 137506062338 467.226 695 11.582 731132753684216879 731117921303952050 8972 +1 1 0.188 0.188 -312.904 1.000 1.000 119.367 C27H31NO6 [M + H]+ C27H32NO6+ JTWCCVUYGCKMGS InChI=1S/C27H31NO6/c1-16-19(10-11-23(29)28-15-17-6-8-18(31-4)9-7-17)26(30)33-25-20-12-13-27(2,3)34-21(20)14-22(32-5)24(16)25/h6-9,14H,10-13,15H2,1-5H3,(H,28,29) 3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[(4-methoxyphenyl)methyl]propanamide CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OC)(C)C)CCC(=O)NCC4=CC=C(C=C4)OC 3.800 17572306 COCONUT:(CNP0286563);SUPERNATURAL:(SN0175102);PUBCHEM:(17572306) 3145730 466.223 695 11.583 731132774538296438 731117921345895094 8973 +1 1 0.099 0.099 -301.407 0.999 0.999 86.717 C21H20ClN3O5 [M + H]+ C21H21ClN3O5+ CHICGGDDYHBBCM InChI=1S/C21H20ClN3O5/c22-14-3-4-17-16(12-14)25(20(27)15-2-1-7-23-19(15)30-17)13-18(26)24-8-5-21(6-9-24)28-10-11-29-21/h1-4,7,12H,5-6,8-11,13H2 8-chloro-6-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one C1CN(CCC12OCCO2)C(=O)CN3C4=C(C=CC(=C4)Cl)OC5=C(C3=O)C=CC=N5 1.900 20909137 SUPERNATURAL:(SN0045770);PUBCHEM:(20909137) 1048578 430.116 695 11.583 731132807891402026 731117921387838138 8974 +1 2 0.820 0.820 -137.930 0.406 0.002 57.816 C10H27N5O7 [M + H]+ C10H28N5O7+ SSTATRYZVKOUNT InChI=1S/C10H27N5O7/c1-2-14(21)9(17,18)10(19,20)15(22)8(16)7-13-6-5-12-4-3-11/h8,12-13,16-22H,2-7,11H2,1H3 1-[[2-[2-(2-Aminoethylamino)ethylamino]-1-hydroxyethyl]-hydroxyamino]-2-[ethyl(hydroxy)amino]ethane-1,1,2,2-tetrol CCN(C(C(N(C(CNCCNCCN)O)O)(O)O)(O)O)O -5.200 118095331 PUBCHEM:(118095331) 2 330.197 695 11.584 731132657500436871 731117921429781182 8975 +1 5 0.206 0.206 -336.397 0.049 0.057 117.099 C18H17N7O4S [M + H]+ C18H18N7O4S+ HOFVUUGSWYCYSP InChI=1S/C18H17N7O4S/c26-18(21-11-5-2-1-3-6-11)29-13-10-28-14-12(9-27-15(13)14)25-17(22-23-24-25)30-16-19-7-4-8-20-16/h1-8,12-15H,9-10H2,(H,21,26) 6-[5-(pyrimidin-2-ylsulfanyl)-1H-1,2,3,4-tetrazol-1-yl]-hexahydrofuro[3,2-b]furan-3-yl N-phenylcarbamate C1C(C2C(O1)C(CO2)OC(=O)NC3=CC=CC=C3)N4C(=NN=N4)SC5=NC=CC=N5 1.300 163003795;73134281;11886022 COCONUT:(CNP0277857);PUBCHEM:(163003795 73134281 11886022) 2097154 428.116 695 11.585 731132691855981124 731117921471724226 8976 +1 1 0.074 0.074 -448.078 1.000 0.938 110.033 C40H46N2O7 [M + H]+ C40H47N2O7+ VBGKSZDDHOBGOY InChI=1S/C40H46N2O7/c43-23-4-5-24-47-40(46)33-17-21-42(22-18-33)39(45)32-13-11-29(12-14-32)28-48-35-10-6-9-34(25-35)36(30-7-2-1-3-8-30)26-38(44)49-37-27-41-19-15-31(37)16-20-41/h1-3,6-14,23,25,31,33,36-37H,4-5,15-22,24,26-28H2 4-oxobutyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate C1CN2CCC1C(C2)OC(=O)CC(C3=CC=CC=C3)C4=CC(=CC=C4)OCC5=CC=C(C=C5)C(=O)N6CCC(CC6)C(=O)OCCCC=O 5.100 153017423 PUBCHEM:(153017423) 2 667.338 695 11.587 731132663397628313 731117921559804618 8978 +1 1 0.107 0.107 -334.824 1.000 0.669 27.606 C32H36N2O6 [M + Na]+ C32H36N2NaO6+ FMEUGRKVXXOSBT InChI=1S/C32H36N2O6/c1-6-39-26-15-12-23(19-27(26)38-5)29-28(31(36)32(37)34(29)17-16-33(3)4)30(35)25-14-13-24(18-21(25)2)40-20-22-10-8-7-9-11-22/h7-15,18-19,29,35H,6,16-17,20H2,1-5H3 (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione CCOC1=C(C=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCN(C)C)OC 5.100 4038053;97958184;97958185;5940244;5994495;98375796;98375797;3852243 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4038053 97958184 97958185 5940244 5994495 98375796 98375797 3852243) 67108866 567.248 695 11.589 731132667122170287 731117921597553358 8979 +1 1 0.068 0.068 -377.591 1.000 1.000 131.280 C22H32N2O3 [M + H]+ C22H33N2O3+ AQALFWKOIUZMFD InChI=1S/C22H32N2O3/c1-22(2,3)21(26)24-12-9-17-13-20(25)23(11-10-18(17)15-24)14-16-5-7-19(27-4)8-6-16/h5-8,17-18H,9-15H2,1-4H3 CC(C)(C)C(=O)N1CCC2CC(=O)N(CCC2C1)CC3=CC=C(C=C3)OC 2.800 163118320;163118321;26742793 COCONUT:(CNP0437965);PUBCHEM:(163118320 163118321 26742793) 2097154 373.249 695 11.589 731132669366122949 731117921647885010 8980 +1 1 0.580 0.580 -105.892 1.000 1.000 136.578 C15H16O4 [M + H]+ C15H17O4+ YEBYYDFXFNVPFQ InChI=1S/C15H16O4/c1-10-6-12(19-15(16)7-10)4-2-11-3-5-13-14(8-11)18-9-17-13/h3,5,7-8,12H,2,4,6,9H2,1H3 2-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-methyl-2,3-dihydropyran-6-one CC1=CC(=O)OC(C1)CCC2=CC3=C(C=C2)OCO3 2.800 58701349 PUBCHEM:(58701349) 2 261.112 695 11.589 731132633450297578 731117921689828054 8981 +1 1 0.114 0.114 -156.485 0.502 0.000 47.086 C17H28N2O3 [M + Na]+ C17H28N2NaO3+ IQKJVBJDZFWMMG InChI=1S/C17H28N2O3/c1-4-6-9-16(3)18-10-7-12-21-14-15-22-13-8-11-19-17(20)5-2/h4-6,9,18H,1-3,7-8,10-15H2,(H,19,20) N-[3-[2-[3-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]propoxy]ethoxy]propyl]prop-2-enamide C=CC=CC(=C)NCCCOCCOCCCNC(=O)C=C 2.600 163656163 PUBCHEM:(163656163) 2 331.200 695 11.589 731132644112218433 731117921731771098 8982 +1 1 0.012 0.012 -256.752 1.000 1.000 131.697 C20H27N2O2 [M + H]+ C20H28N2O2+ VDFIXNCMBUWROB InChI=1S/C20H27N2O2/c1-5-13(3)17-11-23-19(21-17)15-8-7-9-16(10-15)20-22-18(12-24-20)14(4)6-2/h7-9,13-14,17-18H,5-6,11-12H2,1-4H3 CCC(C)C1COC(=N1)C2=[C]C(=CC=C2)C3=NC(CO3)C(C)CC 4.400 102245812 PUBCHEM:(102245812) 2 328.215 695 11.589 731132656451860854 731117921769519838 8983 +1 1 0.100 0.100 -261.173 1.000 0.997 117.118 C34H36N2O6 [M + H]+ C34H37N2O6+ NNRPKVVZKLXNME InChI=1S/C34H36N2O6/c1-2-21-41-28-13-9-26(10-14-28)31-30(33(38)34(39)36(31)18-6-17-35-19-22-40-23-20-35)32(37)27-11-15-29(16-12-27)42-24-25-7-4-3-5-8-25/h2-5,7-16,31,37H,1,6,17-24H2 4-[Hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione C=CCOC1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCC4=CC=CC=C4)O)C(=O)C(=O)N2CCCN5CCOCC5 5.100 4514056;6135895 PUBCHEM:(4514056 6135895) 2 569.265 695 11.589 731132855903600320 731117921807268578 8984 +1 1 0.036 0.036 -367.232 1.000 0.999 19.265 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ HXWKOZXSDVTPBD InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36) Benzoic acid, 2,2'-((1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl)diimino)bis-, bis(1,1-dimethylethyl) ester CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C 7.000 3063814 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3063814);DSSTox:(DTXSID70144081) 137506062338 565.232 695 11.591 731132673602370034 731117921895348970 8986 +1 1 0.207 0.207 -327.765 1.000 0.997 76.270 C28H31NO6 [M + H]+ C28H32NO6+ KMRZMOYMAAVHNA InChI=1S/C28H31NO6/c1-3-4-8-20-17-25(31)35-26-19(2)23(12-11-22(20)26)34-18-24(30)29-15-13-28(14-16-29,27(32)33)21-9-6-5-7-10-21/h5-7,9-12,17H,3-4,8,13-16,18H2,1-2H3,(H,32,33) 1-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid CCCCC1=CC(=O)OC2=C1C=CC(=C2C)OCC(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)O 4.700 5104807 COCONUT:(CNP0349497);SUPERNATURAL:(SN0189760);PUBCHEM:(5104807);GNPS:(CCMSLIB00000079997);PUBMED:(null) 3149890 478.223 695 11.591 731132795279129820 731117921845017318 8985 +1 1 -Infinity -Infinity -482.680 0.908 0.211 9.339 C26H48N12O8 [M + Na]+ C26H48N12NaO8+ QUQJZNXFNRGQKL InChI=1S/C26H48N12O8/c1-13(39)19(23(44)38-12-4-7-17(38)22(43)36-16(24(45)46)8-9-18(28)40)37-21(42)15(6-3-11-34-26(31)32)35-20(41)14(27)5-2-10-33-25(29)30/h13-17,19,39H,2-12,27H2,1H3,(H2,28,40)(H,35,41)(H,36,43)(H,37,42)(H,45,46)(H4,29,30,33)(H4,31,32,34) H-DL-Arg-DL-Arg-DL-xiThr-DL-Pro-DL-Gln-OH CC(C(C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O -4.321 73947954 PUBCHEM:(73947954) 2 679.363 696 11.592 731132632292669663 731117921933097710 8987 +1 1 0.233 0.233 -519.508 0.618 0.599 95.237 C36H50F2N4O5 [M + H]+ C36H51F2N4O5+ LPZOLMFQGUDKQH InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43) (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-1-ium-2-yl]propan-2-yl]-4-phenylbutanamide CCCOC1CC(NC1)C(C(CC2=CC(=CC(=C2)F)F)NC(=O)C(CCC3=CC=CC=C3)N4CCC(C4=O)(CC(C)C)NC(=O)C)O 4.600 69193906;69193909;72200444;11578322 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(69193906 69193909 72200444 11578322);PUBMED:(null) 16777282 657.381 696 11.594 731132638772869387 731117922025372406 8989 +1 1 0.054 0.054 -421.124 1.000 0.822 94.304 C28H35N5O5 [M + Na]+ C28H35N5NaO5+ LSQXZIUREIDSHZ InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36) 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)N 1.300 124512636;102565422;94480252;4561569;21119842;10075397;10391975;10391976;73354580;119303;44350790;44375782;44375820;44376061;44376104 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0119613);HMDB:(HMDB0005777);BloodExposome:(119303);CHEBI:(177741);SUPERNATURAL:(SN0214341);MESH:(119303);FooDB:(FDB023767);PUBCHEM:(124512636 102565422 94480252 4561569 21119842 10075397 10391975 10391976 73354580 119303 44350790 44375782 44375820 44376061 44376104);DSSTox:(DTXSID10995574 DTXSID30585219);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138033496174 544.253 696 11.595 731132795958607079 731117922067315450 8990 +1 1 0.275 0.505 -122.024 1.000 1.000 111.466 C16H23NO [M + H]+ C16H24NO+ UOZWZANRCOALQL InChI=1S/C16H23NO/c1-13(2)12-15(17-10-6-7-11-17)16(18)14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3 4-Methyl-1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one CC(C)CC(C(=O)C1=CC=CC=C1)N2CCCC2 3.900 86337507;86337509;59809191 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(86337507 86337509 59809191);DSSTox:(DTXSID201337042) 137506062338 246.185 696 11.596 731132640152795425 731117922147007234 8992 +1 1 0.250 0.250 -331.419 1.000 0.930 100.751 C33H38N2O7 [M + Na]+ C33H38N2NaO7+ QHDZEMRVUUTUAM InChI=1S/C33H38N2O7/c1-4-5-16-34(18-22-6-11-25(39-2)12-7-22)30(36)20-35-19-27(24-10-15-28-29(17-24)42-21-41-28)31(33(37)38)32(35)23-8-13-26(40-3)14-9-23/h6-15,17,27,31-32H,4-5,16,18-21H2,1-3H3,(H,37,38) (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid CCCCN(CC1=CC=C(C=C1)OC)C(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5 2.600 22322856;54227912 PUBCHEM:(22322856 54227912) 2 597.258 696 11.598 731132692313160268 731117922184755974 8993 +1 1 0.296 0.296 -180.777 1.000 1.000 140.002 C32H34N2O6 [M + H]+ C32H35N2O6+ IEIIDTPGDULIBF InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2 Chabamide G C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 4.500 102480094;162945749;162945750 COCONUT:(CNP0216231);SUPERNATURAL:(SN0143350);PUBCHEM:(102480094 162945749 162945750);LOTUS:(Q105111785) 271581186 543.250 696 11.598 731132851495386755 731117922222504714 8994 +1 1 0.016 0.016 -321.889 1.000 0.734 64.423 C21H25NO4 [M + H]+ C21H26NO4+ LVQNIBAONAFDSN InChI=1S/C21H25NO4/c1-15(2)17-10-8-16(9-11-17)12-13-22-20(23)14-26-19-7-5-4-6-18(19)21(24)25-3/h4-11,15H,12-14H2,1-3H3,(H,22,23) methyl 2-[({2-[4-(propan-2-yl)phenyl]ethyl}carbamoyl)methoxy]benzoate CC(C)C1=CC=C(C=C1)CCNC(=O)COC2=CC=CC=C2C(=O)OC 4.200 8225258 COCONUT:(CNP0345501);SUPERNATURAL:(SN0216678);PUBCHEM:(8225258) 3145730 356.186 696 11.599 731132689003854367 731117922260253454 8995 +1 1 0.041 0.041 -488.748 1.000 0.485 25.645 C33H36N2O6 [M + Na]+ C33H36N2NaO6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 579.247 696 11.601 731132824576343504 731117922339945238 8997 +1 1 0.040 0.040 -614.654 1.000 0.999 74.959 C33H38N2O7 [M + H]+ C33H39N2O7+ ZVCUJGLHJHWKBP InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3 23-{[3-(diaminomethyl)phenyl]methyl}-8-hydroxy-12,18-dimethyl-13,17,24,26-tetraoxahexacyclo[16.6.3.0¹,²³.0⁶,²⁷.0⁷,¹⁶.0⁹,¹⁴]heptacosa-7,9(14),11,15-tetraene-10,25-dione CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O 4.100 162796400;162796401 COCONUT:(CNP0011897);SUPERNATURAL:(SN0481075);PUBCHEM:(162796400 162796401) 3145730 575.276 696 11.601 731132652937034080 731117922377693978 8998 +1 1 0.390 0.390 -124.997 1.000 1.000 237.343 C22H24O7 [M + H]+ C22H25O7+ AYTYMCIIRBKYNI InChI=1S/C22H24O7/c1-6-7-26-21-16(24-4)10-14-12(2)18(29-19(14)22(21)25-5)13-8-15(23-3)20-17(9-13)27-11-28-20/h6,8-10,12,18H,1,7,11H2,2-5H3 (7S8S)-D-53'5'-Trimethoxy-34-Methylenedioxy-8.1'7.O.6'4'.O.7'-Neolignan CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC4=C(C(=C3)OC)OCO4 4.100 162908098;162908099;15126685 COCONUT:(CNP0176714);SUPERNATURAL:(SN0019006);PUBCHEM:(162908098 162908099 15126685);LOTUS:(Q104921376) 271581186 401.160 696 11.603 731132661275310478 731117922457385762 9000 +1 1 0.089 0.089 -180.239 1.000 1.000 187.898 C21H24O6 [M + H]+ C21H25O6+ FKFHXYWDVKLRMA InChI=1S/C21H24O6/c1-24-18-10-14(11-19(25-2)21(18)26-3)20-16(12-23)15-9-13(5-4-8-22)6-7-17(15)27-20/h4-7,9-11,16,20,22-23H,8,12H2,1-3H3 3-[3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol COC1=CC(=CC(=C1OC)OC)C2C(C3=C(O2)C=CC(=C3)C=CCO)CO 2.200 76389363;56659552 COCONUT:(CNP0077408);SUPERNATURAL:(SN0087972);PUBCHEM:(76389363 56659552);LOTUS:(Q115970503);PUBMED:(null) 271581250 373.165 696 11.603 731132725435579222 731117922419637022 8999 +1 1 0.768 0.768 -115.886 1.000 1.000 141.868 C32H36N2O6 [M + H]+ C32H37N2O6+ ZQTGNEFTUYHAAU InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2 Nigramide P C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.300 163023494;11432734;72959348;132602695 COCONUT:(CNP0300526);SUPERNATURAL:(SN0477772);PUBCHEM:(163023494 11432734 72959348 132602695);LOTUS:(Q105381741 Q105381742) 271581186 545.266 696 11.603 731132724642855754 731117922499328806 9001 +1 1 0.919 0.919 -19.759 1.000 0.989 104.398 C22H28O7 [M - H2O + H]+ C22H27O6+ CAUANPLJFMVCHO InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 3.700 102520996;52326109;134715218;92466121;98774648;98774649;13870574;13870575;13870576;13870577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0217414);HMDB:(HMDB0038953);CHEBI:(175232);SUPERNATURAL:(SN0040676);FooDB:(FDB018434 FDB018435 FDB018436);PUBCHEM:(102520996 52326109 134715218 92466121 98774648 98774649 13870574 13870575 13870576 13870577);DSSTox:(DTXSID401126360);LOTUS:(Q104951928 Q104951931 Q104951923 Q104951922 Q104951919);GNPS:(CCMSLIB00000847409);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(CAUANPLJFMVCHO-UHFFFAOYSA-N) 138297741370 387.181 696 11.606 731132830179933692 731117922537077546 9002 +1 1 0.298 0.298 -160.881 1.000 0.999 56.602 C22H24O7 [M + Na]+ C22H24NaO7+ UEXIRPCNFGZJCN InChI=1S/C22H24O7/c1-6-13-29-15-10-7-14(8-11-15)9-12-16(23)17-18(24)20(26-3)22(28-5)21(27-4)19(17)25-2/h6-12,24H,1,13H2,2-5H3 (Z)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one COC1=C(C(=C(C(=C1C(=O)C=CC2=CC=C(C=C2)OCC=C)O)OC)OC)OC 4.400 5357125;92533066;251115 PUBCHEM:(5357125 92533066 251115);PUBMED:(null) 66 423.142 696 11.607 731132664278432164 731117922574826286 9003 +1 1 0.608 0.608 -122.507 1.000 1.000 207.069 C14H12O3 [M + H]+ C14H13O3+ SBTGELISUZXRHG InChI=1S/C14H12O3/c1-9-2-4-11(14(9)15)6-10-3-5-12-13(7-10)17-8-16-12/h3,5-7H,1-2,4,8H2 (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-methylidenecyclopentan-1-one C=C1CCC(=CC2=CC3=C(C=C2)OCO3)C1=O 2.800 67064605;67064606 PUBCHEM:(67064605 67064606) 2 229.086 696 11.607 731132668007168442 731117922612575026 9004 +1 1 0.458 0.458 -96.214 1.000 1.000 164.894 C13H12O2 [M + H]+ C13H13O2+ CDEZLOZEYARDRP InChI=1S/C13H12O2/c1-2-3-4-5-6-11-7-8-12-13(9-11)15-10-14-12/h1,5-9H,3-4,10H2 5-[(E)-hex-1-en-5-ynyl]-1,3-benzodioxole C#CCCC=CC1=CC2=C(C=C1)OCO2 3.508 10976493 PUBCHEM:(10976493) 2 201.091 697 11.609 731132672516045276 731117922650323766 9005 +1 2 0.029 0.029 -179.628 0.072 0.080 32.874 C13H24N6O4 [M + Na]+ C13H24N6NaO4+ DFNMYOZHKNITMF InChI=1S/C13H24N6O4/c20-12(10-16-22)14-2-6-18-4-1-5-19(9-8-18)7-3-15-13(21)11-17-23/h10-11,22-23H,1-9H2,(H,14,20)(H,15,21) (2E)-2-hydroxyimino-N-[2-[4-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-1,4-diazepan-1-yl]ethyl]acetamide C1CN(CCN(C1)CCNC(=O)C=NO)CCNC(=O)C=NO 0.500 145946115 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(145946115) 16777218 351.176 697 11.613 731132677494684158 731117922688072506 9006 +1 1 0.072 0.074 -538.487 1.000 0.520 53.352 C33H40N2O9 [M + H]+ C33H41N2O9+ QEVHRUUCFGRFIF InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 Apoplon COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 4.000 17750878;124541348;124576370;58985489;6603982;6604180;5326170;135243231;154497347;23616051;137705835;7568349;124080920;162945063;162945064;162945065;6419447;5701996;16757727;16758125;89901888;3001491;3084266;99722154;129010370;71751998;131708723;11039341;11498122;70023484;70324495;92852040;5052;5770;191498;12313223;12313224;12313228;122173193;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;49827059;18528817;143770515 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014351 HMDB0249385);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5770 5052);SUPERNATURAL:(SN0303503);HSDB:(50-55-5);MESH:(5052 5770);PUBCHEM:(17750878 124541348 124576370 58985489 6603982 6604180 5326170 135243231 154497347 23616051 137705835 7568349 124080920 162945063 162945064 162945065 6419447 5701996 16757727 16758125 89901888 3001491 3084266 99722154 129010370 71751998 131708723 11039341 11498122 70023484 70324495 92852040 5052 5770 191498 12313223 12313224 12313228 122173193 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 49827059 18528817 143770515);GNPS:(CCMSLIB00004680049);COCONUT:(CNP0215502);NORMAN:(NS00000355 NS00087114);METACYC:(CPD-21281);CHEBI:(28487 92652 91839 94619);KEGG:(C06539);DSSTox:(DTXSID30925499 DTXSID50858952 DTXSID7021237 DTXSID70937718 DTXSID80858364);LOTUS:(Q27164362 Q407841);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QEVHRUUCFGRFIF-UHFFFAOYSA-N) 137832438654 609.282 697 11.614 731132734231034804 731117922738404158 9007 +1 1 0.043 0.094 -322.220 1.000 0.981 66.907 C39H46N2O6 [M + H]+ C39H47N2O6+ UHYCXSGUNAWVBW InChI=1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3 1-[(3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)OC)OC)OC 7.000 14137099;185953;200521;362565;494540 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0241360);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(188627);SUPERNATURAL:(SN0370944);PUBCHEM:(14137099 185953 200521 362565 494540);DSSTox:(DTXSID30975055 DTXSID50176486);LOTUS:(Q82959550);PUBMED:(null) 137794420834 639.343 697 11.614 731132839151550017 731117922776152898 9008 +1 1 0.386 0.450 -116.065 0.999 0.998 91.985 C16H13NO3 [M + H]+ C16H14NO3+ OLODFBQVPPIUQA InChI=1S/C16H13NO3/c18-16(17-13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)20-11-19-14/h1-10H,11H2,(H,17,18) 3-(1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide C1OC2=C(O1)C=C(C=C2)C=CC(=O)NC3=CC=CC=C3 3.238 5935862;3835038 PUBCHEM:(5935862 3835038) 2 268.097 697 11.616 731132681886120456 731117922864233290 9010 +1 1 0.109 0.109 -104.220 1.000 1.000 97.791 C15H12O4 [M + H]+ C15H13O4+ NXTSNFDLQUTBRV InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H 1-(2,5-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one C1=CC=C(C(=C1)C=CC(=O)C2=C(C=CC(=C2)O)O)O 3.200 5805298;3366539 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0043834);BloodExposome:(5805298);SUPERNATURAL:(SN0258075);PUBCHEM:(5805298 3366539);PUBMED:(null) 24117314 257.081 697 11.617 731132687183526419 731117922939730770 9012 +1 1 -Infinity -Infinity -190.637 1.000 0.995 92.475 C13H9O3 [M + H]+ C13H10O3+ DBZQQVYULDGVAU InChI=1S/C13H9O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H C1=CC=C(C=C1)OC2=CC=CC=C2C(=O)[O] 2.940 134970122 PUBCHEM:(134970122) 2 214.063 697 11.617 731132692367686230 731117922901982030 9011 +1 1 0.154 0.154 -247.320 0.999 0.998 37.604 C20H23NO4 [M + Na]+ C20H23NNaO4+ LEVHULZGTBNMHH InChI=1S/C20H23NO4/c1-23-16-7-9-18(10-8-16)25-19-11-13-21(14-12-19)20(22)15-24-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3 1-[4-(4-Methoxyphenoxy)piperidin-1-yl]-2-phenoxyethanone COC1=CC=C(C=C1)OC2CCN(CC2)C(=O)COC3=CC=CC=C3 3.520 110396832 PUBCHEM:(110396832) 2 364.152 697 11.617 731132730435189665 731117923086531426 9016 +1 1 0.077 0.077 -426.305 0.892 0.718 38.664 C31H34N2O3 [M + H]+ C31H35N2O3+ MJBSYEWZIOCLRR InChI=1S/C31H34N2O3/c1-5-36-22-12-10-20(11-13-22)32-25-14-15-26(33-21-16-19(2)17-31(3,4)18-21)28-27(25)29(34)23-8-6-7-9-24(23)30(28)35/h6-15,19,21,32-33H,5,16-18H2,1-4H3 1-((4-Ethoxyphenyl)amino)-4-((3,3,5-trimethylcyclohexyl)amino)anthraquinone CCOC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4CC(CC(C4)(C)C)C)C(=O)C5=CC=CC=C5C3=O 8.400 119872 NORMAN:(NS00051371);PUBCHEM:(119872);DSSTox:(DTXSID90951799) 137439215618 483.265 697 11.617 731132694917823096 731117923124280166 9017 +1 1 0.100 0.100 -321.745 1.000 0.088 15.133 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ ISWAJVXYKNACPZ InChI=1S/C34H38N2O6/c1-3-41-27-12-10-26(11-13-27)31-30(33(38)34(39)36(31)17-7-16-35-18-20-40-21-19-35)32(37)29-15-14-28(22-24(29)2)42-23-25-8-5-4-6-9-25/h4-6,8-15,22,31,37H,3,7,16-21,23H2,1-2H3 (4E,5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CCOC1=CC=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCCN5CCOCC5 5.100 5826040;5842914;97958196;97958197;3437615;3495083;98376240;98376241 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5826040 5842914 97958196 97958197 3437615 3495083 98376240 98376241) 67108866 593.263 697 11.618 731132742065994734 731117923166223210 9018 +1 1 0.550 0.550 -244.645 1.000 1.000 104.978 C30H41NO4 [M + H]+ C30H42NO4+ IYXZZDAHTGUWDJ InChI=1S/C30H41NO4/c1-32-27-14-12-23(18-30(27)35-26-9-5-6-10-26)24-16-22(19-31-20-24)15-21-11-13-28(29(17-21)33-2)34-25-7-3-4-8-25/h11-14,17-18,22,24-26,31H,3-10,15-16,19-20H2,1-2H3 (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]piperidine COC1=C(C=C(C=C1)C2CC(CNC2)CC3=CC(=C(C=C3)OC4CCCC4)OC)OC5CCCC5 6.300 141220450 PUBCHEM:(141220450) 2 480.311 697 11.618 731132698294237849 731117923203971950 9019 +1 1 0.172 0.172 -272.280 1.000 1.000 157.211 C20H23NO4 [M + H]+ C20H24NO4+ FRBGROYFZXJRAD InChI=1S/C20H23NO4/c1-2-3-4-5-19(22)21-10-8-15(9-11-21)20(23)16-6-7-17-18(14-16)25-13-12-24-17/h2-7,14-15H,8-13H2,1H3 (2E,4E)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]hexa-2,4-dien-1-one CC=CC=CC(=O)N1CCC(CC1)C(=O)C2=CC3=C(C=C2)OCCO3 2.700 33367450 PUBCHEM:(33367450) 2 342.171 697 11.618 731132701561600697 731117923241720690 9020 +1 1 0.333 0.333 -122.196 1.000 1.000 99.228 C15H14O2 [M + H]+ C15H15O2+ CMHVYJWAVXIVQI InChI=1S/C15H14O2/c1-10-4-3-5-11(2)15(10)12-6-7-13-14(8-12)17-9-16-13/h3-8H,9H2,1-2H3 5-(2,6-Dimethylphenyl)-1,3-benzodioxole CC1=C(C(=CC=C1)C)C2=CC3=C(C=C2)OCO3 4.287 11148844 PUBCHEM:(11148844) 2 227.107 697 11.619 731132705747516111 731117923279469430 9021 +1 1 0.706 0.706 -93.014 1.000 1.000 114.710 C15H16O2 [M + H]+ C15H17O2+ KXRRXRVYCVIQRF InChI=1S/C15H16O2/c1-2-3-4-5-6-7-8-13-9-10-14-15(11-13)17-12-16-14/h1,7-11H,3-6,12H2 5-[(E)-oct-1-en-7-ynyl]-1,3-benzodioxole C#CCCCCC=CC1=CC2=C(C=C1)OCO2 4.407 11138895 PUBCHEM:(11138895) 2 229.123 697 11.619 731132710323501821 731117923321412474 9022 +1 1 0.051 0.051 -215.972 1.000 0.687 149.855 C20H25NO3 [M + K]+ C20H25KNO3+ UKHGLUTXGUVOOV InChI=1S/C20H25NO3/c1-18(22)21(14-8-16-23-19-10-4-2-5-11-19)15-9-17-24-20-12-6-3-7-13-20/h2-7,10-13H,8-9,14-17H2,1H3 N,N-Bis(3-phenoxypropyl)acetamide CC(=O)N(CCCOC1=CC=CC=C1)CCCOC2=CC=CC=C2 3.800 3050600 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3050600);DSSTox:(DTXSID40216941) 137506062338 366.147 697 11.625 731132715746736917 731117923371744126 9023 +1 1 0.083 0.083 -329.725 1.000 0.985 12.436 C21H31NO4 [M + Na]+ C21H31NNaO4+ NNCOZXNZFLUYGG InChI=1S/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3 Furethidine CCOC(=O)C1(CCN(CC1)CCOCC2CCCO2)C3=CC=CC=C3 3.191 40479663;40552898;61306;71317013 NORMAN:(NS00049450 NS00099418);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(40479663 40552898 61306 71317013);DSSTox:(DTXSID10474955 DTXSID10862914);PUBCHEMANNOTATIONDRUG:(null) 137539878914 384.215 698 11.625 731132700055845547 731117923451435910 9025 +1 1 0.213 0.213 -424.945 1.000 1.000 108.680 C21H31NO4 [M + H]+ C21H32NO4+ BTVXYIHQAQOQLT InChI=1S/C21H31NO4/c1-21(2,3)26-19(24)15-16-22-20(25)18(23)14-10-5-4-7-11-17-12-8-6-9-13-17/h6,8-9,12-13H,4-5,7,10-11,14-16H2,1-3H3,(H,22,25) Tert-butyl 3-[(2-oxo-8-phenyloctanoyl)amino]propanoate CC(C)(C)OC(=O)CCNC(=O)C(=O)CCCCCCC1=CC=CC=C1 4.100 44563077 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44563077);PUBMED:(null) 16777282 362.233 698 11.625 731132732733668268 731117923413687170 9024 +1 1 0.206 0.206 -136.521 1.000 0.999 186.709 C15H19O2 [M + H]+ C15H20O2+ JDOWFZKYDGTWIR InChI=1S/C15H19O2/c1-9(2)15(16)17-14-12-7-5-11(6-8-12)13(14)10-3-4-10/h3-4,11-14H,1,5-8H2,2H3 CC(=C)C(=O)OC1C2CCC(C1C3=C[CH]3)CC2 3.500 143197442 PUBCHEM:(143197442) 2 232.147 698 11.626 731132697384073859 731117923552099214 9027 +1 1 0.213 0.213 -154.381 1.000 1.000 195.396 C30H40O4 [M + H]+ C30H41O4+ SVAWZKXVVXHIKP InChI=1S/C30H40O4/c1-7-29(5)15-25-21(13-23(29)17(2)3)19(27(31)33-25)10-11-20-22-14-24-18(4)9-8-12-30(24,6)16-26(22)34-28(20)32/h7,14,18,20,22-23,25-26H,1-2,8-13,15-16H2,3-6H3 Macrophyllidimer A CC1CCCC2(C1=CC3C(C2)OC(=O)C3CCC4=C5CC(C(CC5OC4=O)(C)C=C)C(=C)C)C 6.700 101014000;162935942 COCONUT:(CNP0206044);TeroMol:(TKC083103);SUPERNATURAL:(SN0356119);PUBCHEM:(101014000 162935942);LOTUS:(Q105261752) 279969794 465.300 698 11.626 731132707110664923 731117923598236562 9028 +1 1 0.737 0.743 -54.558 1.000 1.000 324.016 C15H20O2 [M + H]+ C15H21O2+ CVUANYCQTOGILD InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3 Isohelenin CC12CCCC(=C)C1CC3C(C2)OC(=O)C3=C 3.400 6540872;6604633;94001347;15559816;15559817;7061316;7064953;7564751;124302853;101638028;101835421;162994158;6326705;16759262;10130839;605266;668210;932982;73285;353376 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0035934);TeroMol:(TKC133331 TKC133328 TKC151345 TKC133332 TKC133329 TKC078657 TKC147112 TKC101430 TKC133330 TKC034078 TKC133327 TKC133333);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(73285);SUPERNATURAL:(SN0056922);MESH:(73285);FooDB:(FDB014737);PUBCHEM:(6540872 6604633 94001347 15559816 15559817 7061316 7064953 7564751 124302853 101638028 101835421 162994158 6326705 16759262 10130839 605266 668210 932982 73285 353376);COCONUT:(CNP0267329);NORMAN:(NS00094738);CHEBI:(5981);KEGG:(C09484);DSSTox:(DTXSID50874697);LOTUS:(Q104971016 Q104971002 Q104971001 Q104971015 Q27089356);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CVUANYCQTOGILD-UHFFFAOYSA-N) 138377691518 233.154 698 11.626 731132698680113829 731117923661151126 9029 +1 1 0.733 0.733 -58.684 1.000 1.000 276.195 C15H20O2 [M - H2O + H]+ C15H19O+ CVUANYCQTOGILD InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3 Isohelenin CC12CCCC(=C)C1CC3C(C2)OC(=O)C3=C 3.400 6540872;6604633;94001347;15559816;15559817;7061316;7064953;7564751;124302853;101638028;101835421;162994158;6326705;16759262;10130839;605266;668210;932982;73285;353376 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0035934);TeroMol:(TKC133331 TKC133328 TKC151345 TKC133332 TKC133329 TKC078657 TKC147112 TKC101430 TKC133330 TKC034078 TKC133327 TKC133333);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(73285);SUPERNATURAL:(SN0056922);MESH:(73285);FooDB:(FDB014737);PUBCHEM:(6540872 6604633 94001347 15559816 15559817 7061316 7064953 7564751 124302853 101638028 101835421 162994158 6326705 16759262 10130839 605266 668210 932982 73285 353376);COCONUT:(CNP0267329);NORMAN:(NS00094738);CHEBI:(5981);KEGG:(C09484);DSSTox:(DTXSID50874697);LOTUS:(Q104971016 Q104971002 Q104971001 Q104971015 Q27089356);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CVUANYCQTOGILD-UHFFFAOYSA-N) 138377691518 215.143 698 11.627 731132700374612660 731117923711482778 9030 +1 1 0.325 0.325 -206.581 1.000 0.995 147.381 C33H36N2O6 [M + H]+ C33H37N2O6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 557.265 698 11.629 731132880142483414 731117923761814430 9031 +1 1 -Infinity -Infinity -357.596 1.000 1.000 182.474 C15H20FN2O2 [M + Na]+ C15H20FN2NaO2+ VBHXINSVGOSTOL InChI=1S/C15H20FN2O2/c1-20-14-6-5-12(9-13(14)16)18-15(19)7-4-11-3-2-8-17-10-11/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,18,19) COC1=C(C=C(C=C1)NC(=O)CCC2CCC[N]C2)F 1.800 43558695 PUBCHEM:(43558695) 2 302.141 698 11.630 731132707861445351 731117923841506214 9033 +1 1 0.268 0.268 -76.125 1.000 1.000 291.683 C14H20O [M + H]+ C14H21O+ ABEATVHGSAOQMK InChI=1S/C14H20O/c1-4-11-6-5-10(3)14-12(11)7-9(2)8-13(14)15/h7,11-12H,4-6,8H2,1-3H3 11-nor-Cadin-5-en-4-one, isomer B CCC1CCC(=C2C1C=C(CC2=O)C)C 2.900 91747142 TeroMol:(TKC098579);PUBCHEM:(91747142) 8388610 205.159 698 11.630 731132716895976224 731117923799563170 9032 +1 1 -Infinity -Infinity -198.662 0.763 0.102 54.731 C12H20NO7PSi [M + H]+ C12H21NO7PSi+ JHZSBFOATTWLMR InChI=1S/C12H20NO7PSi/c1-22(2,3)8-7-19-21(17,18)20-12(14)10-5-4-6-11(9-10)13(15)16/h4-6,9,12,14H,7-8H2,1-3H3,(H,17,18) [Hydroxy-(3-nitrophenyl)methyl] 2-trimethylsilylethyl hydrogen phosphate C[Si](C)(C)CCOP(=O)(O)OC(C1=CC(=CC=C1)[N+](=O)[O-])O 2.638 91536524 PUBCHEM:(91536524) 2 350.082 698 11.630 731132817232117113 731117923879254954 9034 +1 1 0.043 0.043 -260.049 1.000 1.000 179.099 C10H19N2O3 [M + H]+ C10H20N2O3+ FCTFGDVLBOGMPH InChI=1S/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14) 2,2,6,6-Tetramethylpiperidine-N-oxide-4-amino-4-carboxylic acid CC1(CC(CC(N1[O])(C)C)(C(=O)O)N)C -2.300 167486 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(33228);MESH:(167486);PUBCHEM:(167486);DSSTox:(DTXSID70166501);PUBMED:(null) 137506062438 216.147 698 11.630 731132754472746042 731117923917003694 9035 +1 1 0.990 0.990 -11.721 1.000 0.986 56.184 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 698 11.631 731132710105398002 731117923958946738 9036 +1 1 0.032 0.032 -284.191 1.000 1.000 79.451 C27H44O6 [M + H]+ C27H45O6+ ZLPWWTIBBVLQOC InChI=1S/C27H44O6/c1-14-24-23(33-27(14)7-4-15(12-28)13-32-27)10-18-16-8-20(29)19-9-21(30)22(31)11-26(19,3)17(16)5-6-25(18,24)2/h14-24,28-31H,4-13H2,1-3H3 Atroviolacegenin CC1C2C(CC3C2(CCC4C3CC(C5C4(CC(C(C5)O)O)C)O)C)OC16CCC(CO6)CO 3.000 76763780;15939536;102176244;162916438;73026822;11605097;11848189 COCONUT:(CNP0185727);TeroMol:(TKC152304 TKC115610);SUPERNATURAL:(SN0473715);MESH:(11605097);PUBCHEM:(76763780 15939536 102176244 162916438 73026822 11605097 11848189);LOTUS:(Q105379079 Q105379077);PUBMED:(null);KNAPSACK:(ZLPWWTIBBVLQOC-UHFFFAOYSA-N) 279969878 465.322 698 11.632 731132820612726181 731117923996695478 9037 +1 1 0.319 0.319 -279.897 1.000 1.000 124.803 C19H19NO3 [M + H]+ C19H20NO3+ OPOVUMHLMNPXPL InChI=1S/C19H19NO3/c21-18-14-7-3-2-6-13(14)8-9-16-17(18)15(12-23-16)19(22)20-10-4-1-5-11-20/h2-3,6-7,12H,1,4-5,8-11H2 Piperidine, 1-((9,10-dihydro-4-oxo-4H-benzo(4,5)cyclohepta(1,2-b)furan-3-yl)carbonyl)- C1CCN(CC1)C(=O)C2=COC3=C2C(=O)C4=CC=CC=C4CC3 3.100 3068507 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3068507);DSSTox:(DTXSID00232405) 137506062338 310.144 698 11.634 731132719420947237 731117924034444218 9038 +1 1 0.741 0.741 -121.896 1.000 1.000 153.152 C19H27NO3 [M + H]+ C19H28NO3+ AEYQYNZTXHXTKJ InChI=1S/C19H27NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h10-11,14H,1-9,12-13,15H2 7-(1,3-Benzodioxol-5-yl)-1-piperidin-1-ylheptan-1-one C1CCN(CC1)C(=O)CCCCCCC2=CC3=C(C=C2)OCO3 4.300 10781752 PUBCHEM:(10781752) 2 318.207 698 11.638 731132720641489712 731117924076387262 9039 +1 1 0.079 0.079 -244.502 1.000 1.000 237.053 C29H28O7 [M + H]+ C29H29O7+ POXCDQNGAHXIEU InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 6.600 1757893;3680577 COCONUT:(CNP0378958);SUPERNATURAL:(SN0291299);PUBCHEM:(1757893 3680577) 3145730 489.191 698 11.639 731132850388090488 731117924114136002 9040 +1 1 0.151 0.151 -76.046 1.000 1.000 195.763 C15H22O [M - H2O + H]+ C15H21+ NNSAURXTYJMJBI InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-9H2,1-4H3 5,8a-dimethyl-3-(propan-2-ylidene)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-one CC1=C2CC(=C(C)C)C(=O)CC2(CCC1)C 3.500 101321344;23425257 COCONUT:(CNP0407029);TeroMol:(TKC034007);SUPERNATURAL:(SN0250486);PUBCHEM:(101321344 23425257);KNAPSACK:(NNSAURXTYJMJBI-UHFFFAOYSA-N) 11534354 201.164 698 11.641 731132721346132795 731117924156079046 9041 +1 1 0.066 0.066 -199.976 1.000 1.000 65.100 C15H28N4O2 [M + Na]+ C15H28N4NaO2+ MEWWGYYUISUESU InChI=1S/C15H28N4O2/c1-2-3-4-9-12-21-15-18-13-17-14(19-15)16-10-7-5-6-8-11-20/h13,20H,2-12H2,1H3,(H,16,17,18,19) 6-[(4-Hexoxy-1,3,5-triazin-2-yl)amino]hexan-1-ol CCCCCCOC1=NC=NC(=N1)NCCCCCCO 3.700 154387186 PUBCHEM:(154387186) 2 319.211 698 11.641 731132723342621503 731117924198022090 9042 +1 1 0.681 0.681 -108.849 1.000 1.000 88.839 C34H38N2O6 [M + H]+ C34H39N2O6+ QOESZPJYTVEXNN InChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)31-25(11-7-23-9-13-27-29(19-23)41-21-39-27)26(32(31)34(38)36-17-5-2-6-18-36)12-8-24-10-14-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,31-32H,1-6,15-18,21-22H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 5.000 101161832;163030254;11250042;122385045;72769056 COCONUT:(CNP0308604);SUPERNATURAL:(SN0310748);PUBCHEM:(101161832 163030254 11250042 122385045 72769056);LOTUS:(Q105224845 Q105224844) 271581186 571.281 698 11.641 731132759895981130 731117924235770830 9043 +1 1 0.136 0.136 -327.165 1.000 0.997 126.220 C23H29NO2 [M + H]+ C23H30NO2+ GNSJLHJUKJLCHK InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25) 4-(cis-4-Menthan-8-yloxy)benzanilide CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3 6.000 134935 TeroMol:(TKC084321);BloodExposome:(134935);MESH:(134935);PUBCHEM:(134935);PUBMED:(null) 12582982 352.228 699 11.642 731132759078091839 731117924277713874 9044 +1 1 0.034 0.034 -449.326 1.000 1.000 142.286 C27H29NO6 [M + H]+ C27H30NO6+ FWECLVZZSJBAKG InChI=1S/C27H29NO6/c1-30-22-8-4-18(5-9-22)12-21(13-19-7-11-24-26(15-19)34-17-33-24)28-27(29)16-20-6-10-23(31-2)25(14-20)32-3/h4-11,14-15,21H,12-13,16-17H2,1-3H3,(H,28,29) N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-(3,4-dimethoxyphenyl)acetamide COC1=CC=C(C=C1)CC(CC2=CC3=C(C=C2)OCO3)NC(=O)CC4=CC(=C(C=C4)OC)OC 4.800 46286301;92865433;92865434 SUPERNATURAL:(SN0097157);PUBCHEM:(46286301 92865433 92865434) 1048578 464.207 699 11.645 731132812572245340 731117924315462614 9045 +1 1 0.989 0.989 -30.920 1.000 0.997 73.533 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.128 699 11.645 731132739318725590 731117924357405658 9046 +1 1 0.031 0.031 -483.025 1.000 1.000 171.622 C41H46N2O8 [M + H]+ C41H47N2O8+ ODWNDEKOMWWXMH InChI=1S/C41H46N2O8/c1-25(44)49-36-13-10-28(19-35-33-24-41(50-26(2)45)38(47-6)22-30(33)15-17-43(35)4)20-40(36)51-31-11-8-27(9-12-31)18-34-32-23-39(48-7)37(46-5)21-29(32)14-16-42(34)3/h8-13,20-24,34-35H,14-19H2,1-7H3 O-Diacetyldaurisoline CC(=O)OC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C)OC)OC(=O)C)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC 6.600 154828232;195700;71317570 SUPERNATURAL:(SN0262787);MESH:(195700);PUBCHEM:(154828232 195700 71317570);DSSTox:(DTXSID30927554);PUBMED:(null) 137440002118 695.333 699 11.648 731132766996937835 731117924432903138 9048 +1 1 0.872 0.872 -49.141 1.000 1.000 125.103 C15H25NO [M + H]+ C15H26NO+ ZPSGREUUQGTKDE InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3 Neopellitorine B CCCCCC=CC=CC(=O)N1CCCCC1 4.100 21634287;11118018;73816694 COCONUT:(CNP0218603);SUPERNATURAL:(SN0476928);PUBCHEM:(21634287 11118018 73816694);LOTUS:(Q105381159 Q105381161 Q105381157 Q105381158);PUBMED:(null);KNAPSACK:(ZPSGREUUQGTKDE-UHFFFAOYSA-N) 271581266 236.201 699 11.648 731132813272694119 731117924395154398 9047 +1 1 0.124 0.124 -321.350 1.000 1.000 33.252 C41H46N2O8 [M + Na]+ C41H46N2NaO8+ ODWNDEKOMWWXMH InChI=1S/C41H46N2O8/c1-25(44)49-36-13-10-28(19-35-33-24-41(50-26(2)45)38(47-6)22-30(33)15-17-43(35)4)20-40(36)51-31-11-8-27(9-12-31)18-34-32-23-39(48-7)37(46-5)21-29(32)14-16-42(34)3/h8-13,20-24,34-35H,14-19H2,1-7H3 O-Diacetyldaurisoline CC(=O)OC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C)OC)OC(=O)C)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC 6.600 154828232;195700;71317570 SUPERNATURAL:(SN0262787);MESH:(195700);PUBCHEM:(154828232 195700 71317570);DSSTox:(DTXSID30927554);PUBMED:(null) 137440002118 717.315 699 11.648 731132819870334362 731117924470651878 9049 +1 1 0.659 0.679 -60.491 1.000 1.000 44.846 C17H14O5 [M + H]+ C17H15O5+ LZERJKGWTQYMBB InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3 Ether COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O 3.054 5281601 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0132454);BloodExposome:(5281601);LIPIDMAPS:(LMPK12111029);SUPERNATURAL:(SN0219405);MESH:(5281601);FooDB:(FDB006911);PUBCHEM:(5281601);COCONUT:(CNP0311798);NORMAN:(NS00032247);METACYC:(CPD-15631);PLANTCYC:(CPD-15631);CHEBI:(2769);KEGG:(C10019);DSSTox:(DTXSID50199276);LOTUS:(Q23050245);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(LZERJKGWTQYMBB-UHFFFAOYSA-N) 140449810814 299.092 699 11.649 731132726026976097 731117924508400618 9050 +1 1 0.319 0.319 -108.370 1.000 0.993 200.295 C16H21NO [M + H]+ C16H22NO+ KSCUYOXXWMUSFR InChI=1S/C16H21NO/c18-16(17-11-5-2-6-12-17)15(14-9-10-14)13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2 2-Cyclopropyl-2-phenyl-1-piperidin-1-ylethanone C1CCN(CC1)C(=O)C(C2CC2)C3=CC=CC=C3 3.300 110407122 PUBCHEM:(110407122) 2 244.170 699 11.651 731132823812980167 731117924546149358 9051 +1 1 0.325 0.336 -104.337 1.000 1.000 145.376 C11H14O4 [M + H]+ C11H15O4+ KPZWHZSIXZXDMW InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3 1-(2,4,6-trimethoxyphenyl)ethan-1-one CC(=O)C1=C(C=C(C=C1OC)OC)OC 1.500 123089 COCONUT:(CNP0186370);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0192282);MESH:(123089);PUBCHEM:(123089);DSSTox:(DTXSID10232214);LOTUS:(Q63409322);PUBMED:(null) 137777643590 211.097 699 11.655 731132746209967117 731117924583898098 9052 +1 1 0.143 0.143 -397.072 1.000 1.000 175.395 C24H33NO4 [M + H]+ C24H34NO4+ HJSUXGALSFTJIF InChI=1S/C24H33NO4/c1-17(2)5-7-19(20-8-10-22-24(14-20)29-16-28-22)11-12-25-15-18-6-9-21(26-3)23(13-18)27-4/h6,8-10,13-14,17,19,25H,5,7,11-12,15-16H2,1-4H3 [3-(2H-1,3-benzodioxol-5-yl)-6-methylheptyl][(3,4-dimethoxyphenyl)methyl]amine CC(C)CCC(CCNCC1=CC(=C(C=C1)OC)OC)C2=CC3=C(C=C2)OCO3 5.600 4835069;1808237;1808238;1808239;1808240 COCONUT:(CNP0386145);SUPERNATURAL:(SN0127540);PUBCHEM:(4835069 1808237 1808238 1808239 1808240) 3145730 400.249 699 11.655 731132836081319467 731117924659395574 9053 +1 1 0.561 0.561 -49.773 1.000 1.000 71.557 C16H12O3 [M + H]+ C16H13O3+ ODKVVFLEQVVMSH InChI=1S/C16H12O3/c17-10-14(13-4-2-1-3-5-13)8-12-6-7-15-16(9-12)19-11-18-15/h1-10H,11H2 (E)-3-(1,3-benzodioxol-5-yl)-2-phenylprop-2-enal C1OC2=C(O1)C=C(C=C2)C=C(C=O)C3=CC=CC=C3 3.416 82119609 PUBCHEM:(82119609) 2 253.086 700 11.659 731132765382130784 731117924705532922 9055 +1 1 -Infinity -Infinity -468.066 1.000 0.000 114.659 C15H24N3O5 [M + H]+ C15H25N3O5+ AUGCMOQKFUKIOM InChI=1S/C15H24N3O5/c1-6(2)11(16)13(21)17-7(3)12(20)18-15(14(22)23)5-10(19)8-4-9(8)15/h4,6-11,19H,5,16H2,1-3H3,(H,17,21)(H,18,20)(H,22,23) CC(C)C(C(=O)NC(C)C(=O)NC1(CC(C2C1[CH]2)O)C(=O)O)N -2.900 58403710 PUBCHEM:(58403710) 2 327.179 700 11.659 731132804879891734 731117924743281662 9056 +1 1 0.950 0.950 -96.073 1.000 1.000 189.158 C20H23NO3 [M + H]+ C20H24NO3+ XWQSYLYFCJTIEL InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2 9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.000 50994144;129858538;73155234;131752410;11964516 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0177296);HMDB:(HMDB0038644);CHEBI:(70088 70098);SUPERNATURAL:(SN0442088);FooDB:(FDB018039);PUBCHEM:(50994144 129858538 73155234 131752410 11964516);DSSTox:(DTXSID701141373);LOTUS:(Q27138437 Q105343734);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 326.176 700 11.659 731132738668608447 731117924785224706 9057 +1 1 0.651 0.651 -165.247 1.000 1.000 138.659 C22H24O5 [M + H]+ C22H25O5+ XNUMJZSIIZPBPX InChI=1S/C22H24O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-12H,1-6H3 2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylfuran CC1=C(OC(=C1C)C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC 4.900 11760366 COCONUT:(CNP0138032);SUPERNATURAL:(SN0435256);PUBCHEM:(11760366);PUBMED:(null) 3145794 369.170 700 11.659 731132762899102805 731117924822973446 9058 +1 1 0.078 0.078 -614.389 0.998 0.989 85.938 C36H37NO12 [M + H]+ C36H38NO12+ XJHMNTMGWAAVPJ InChI=1S/C36H37NO12/c1-17-33(43)36(45,46)34(44)35(47-17)49-25-15-23-29(31(41)26(25)20-10-12-37-13-11-20)32(42)27-21(16-38)14-24(48-18(2)39)22(28(27)30(23)40)9-8-19-6-4-3-5-7-19/h3-9,14-15,17,20,33-35,37-38,41,43-46H,10-13,16H2,1-2H3 5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-6-(piperidin-4-yl)-7-[(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy]-9,10-dihydroanthracen-2-yl acetate CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4C=CC5=CC=CC=C5)OC(=O)C)CO)O)C6CCNCC6)O)(O)O)O 1.900 162832953;162832954;162832955 COCONUT:(CNP0095070);SUPERNATURAL:(SN0431720);PUBCHEM:(162832953 162832954 162832955) 3145730 676.240 700 11.659 731132803810344190 731117924860722186 9059 +1 1 0.223 0.223 -185.718 0.990 0.013 18.789 C24H30O7 [M + K]+ C24H30KO7+ ACOTVOLTWBSZAM InChI=1S/C24H30O7/c1-25-17-9-14(10-18(26-2)22(17)28-4)20-16-12-31-11-15(16)7-13-8-19(27-3)23(29-5)24(30-6)21(13)20/h8-10,15-16,20H,7,11-12H2,1-6H3 Aglacin B COC1=CC(=CC(=C1OC)OC)C2C3COCC3CC4=CC(=C(C(=C24)OC)OC)OC 3.600 163050259;163050260;101642559;10071343 COCONUT:(CNP0333550);SUPERNATURAL:(SN0001965);PUBCHEM:(163050259 163050260 101642559 10071343);PUBMED:(null);KNAPSACK:(ACOTVOLTWBSZAM-UHFFFAOYSA-N) 3145810 469.163 700 11.662 731132821275426227 731117924936219666 9061 +1 1 0.734 0.907 -81.158 1.000 1.000 110.636 C20H27NO3 [M + H]+ C20H28NO3+ PAXQNYHJDFKFEU InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22) 9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2 4.919 74435504;25255091 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0275302);HMDB:(HMDB0033448);CHEBI:(174438);SUPERNATURAL:(SN0280430);FooDB:(FDB011486);PUBCHEM:(74435504 25255091);DSSTox:(DTXSID101316344);LOTUS:(Q76534183 Q105204933);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 330.207 700 11.662 731132743517223927 731117925015911450 9063 +1 1 0.040 0.040 -456.462 1.000 0.491 55.103 C25H37NO7 [M + H]+ C25H38NO7+ YRYIDEGQKJUGPQ InChI=1S/C25H37NO7/c1-5-26-10-13-6-7-17(29-3)24-15-8-14-16(28)9-23(19(15)20(14)30-4)25(22(24)26,32-11-31-23)21(18(13)24)33-12(2)27/h13-22,28H,5-11H2,1-4H3 14-ethyl-6-hydroxy-4,19-dimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docosan-21-yl acetate CCN1CC2CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)O)OCO5)OC(=O)C)OC 0.700 74429960;102032668;25209781 COCONUT:(CNP0309941);TeroMol:(TKC191332);SUPERNATURAL:(SN0458685);PUBCHEM:(74429960 102032668 25209781);LOTUS:(Q105353266) 279969794 464.265 700 11.662 731132750978890777 731117924978162710 9062 +1 1 0.104 0.104 -443.401 1.000 0.994 66.142 C29H30N2O5 [M + H]+ C29H31N2O5+ WFRBSQHHMFVGHZ InChI=1S/C29H30N2O5/c1-6-18-7-9-19(10-8-18)29(32)31-23-17-28(36-5)26(34-3)15-21(23)13-24-22-16-27(35-4)25(33-2)14-20(22)11-12-30-24/h7-12,14-17H,6,13H2,1-5H3,(H,31,32) N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-ethylbenzamide CCC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2CC3=NC=CC4=CC(=C(C=C43)OC)OC)OC)OC 5.600 1751154 COCONUT:(CNP0376204);SUPERNATURAL:(SN0409002);PUBCHEM:(1751154) 3145730 487.224 700 11.664 731132808675736885 731117925057854494 9064 +1 1 0.625 0.625 -132.302 1.000 1.000 161.602 C24H30O7 [M + Na]+ C24H30NaO7+ SITDJJDXDVFCAP InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 38347535;38347541;38347547;38347552;9932416 COCONUT:(CNP0290230);SUPERNATURAL:(SN0346585);PUBCHEM:(38347535 38347541 38347547 38347552 9932416);LOTUS:(Q105254018);GNPS:(CCMSLIB00000845876);PUBMED:(null) 271585346 453.189 700 11.664 731132859879800557 731117925095603234 9065 +1 1 0.740 0.820 -58.132 1.000 0.993 34.961 C23H30O7 [M + Na]+ C23H30NaO7+ KKEKLEUWEJUCRA InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3 Rhaphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 4.100 14018327;10477119;10669698;25751148;25751149 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0320712);HMDB:(HMDB0030828);CHEBI:(175340);SUPERNATURAL:(SN0187837);PUBCHEM:(14018327 10477119 10669698 25751148 25751149);DSSTox:(DTXSID701129656);LOTUS:(Q105142161);GNPS:(CCMSLIB00000846707);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KKEKLEUWEJUCRA-UHFFFAOYSA-N) 137760870522 441.189 700 11.666 731132744620325890 731117925137546278 9066 +1 1 0.215 0.215 -293.107 1.000 1.000 213.951 C21H23NO4 [M + H]+ C21H24NO4+ UAQUBVDJCANJBN InChI=1S/C21H23NO4/c1-22-9-8-15-11-18-20(26-13-25-18)21(24-2)19(15)17(22)12-16(23)10-14-6-4-3-5-7-14/h3-7,11,17H,8-10,12-13H2,1-2H3 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-phenylpropan-2-one CN1CCC2=CC3=C(C(=C2C1CC(=O)CC4=CC=CC=C4)OC)OCO3 2.900 3483694;1745347;1745348;1745351;1745352 COCONUT:(CNP0411079);SUPERNATURAL:(SN0365252);PUBCHEM:(3483694 1745347 1745348 1745351 1745352) 3145730 354.170 700 11.666 731132854192324260 731117925179489322 9067 +1 1 -Infinity -Infinity -364.345 0.994 0.226 163.956 C20H29O5 [M + Na]+ C20H29NaO5+ LPYWKLPJPJILBT InChI=1S/C20H29O5/c1-20(2)24-17(13-18(25-20)14-19(21)22-3)11-7-8-12-23-15-16-9-5-4-6-10-16/h4-6,9-10,14,17-18H,7-8,11-13,15H2,1-3H3 CC1(OC(CC(O1)C=C([O])OC)CCCCOCC2=CC=CC=C2)C 3.400 102396192;102396194 PUBCHEM:(102396192 102396194) 2 372.190 700 11.666 731132883376291858 731117925217238062 9068 +1 1 0.030 0.030 -311.089 1.000 1.000 117.159 C36H38N2O6 [M + H]+ C36H39N2O6+ LFFQVHXIFJLJSP InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3 Aromoline CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC 6.000 5320261;162920198;3246346;122728;362574 COCONUT:(CNP0189606);NORMAN:(NS00094121);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0203850);MESH:(362574);PUBCHEM:(5320261 162920198 3246346 122728 362574);DSSTox:(DTXSID30966226);LOTUS:(Q76085489 Q82948602 Q104888176);PUBMED:(null);KNAPSACK:(LFFQVHXIFJLJSP-UHFFFAOYSA-N) 137777905750 595.281 700 11.666 731132888547868745 731117925267569714 9069 +1 1 0.444 0.444 -139.962 1.000 0.333 172.171 C24H30O7 [M + H3N + H]+ C24H34NO7+ SITDJJDXDVFCAP InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 38347535;38347541;38347547;38347552;9932416 COCONUT:(CNP0290230);SUPERNATURAL:(SN0346585);PUBCHEM:(38347535 38347541 38347547 38347552 9932416);LOTUS:(Q105254018);GNPS:(CCMSLIB00000845876);PUBMED:(null) 271585346 448.234 700 11.667 731132879374925737 731117925309512758 9070 +1 1 0.742 0.742 -97.805 1.000 0.500 207.097 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 700 11.667 731132778095066242 731117925351455802 9071 +1 1 -Infinity -Infinity -337.622 1.000 1.000 195.161 C19H21O5 [M + H]+ C19H22O5+ GWUJUKQQCYCIFW InChI=1S/C19H21O5/c1-22-17-9-14(13-6-4-5-7-13)8-15(11-18(20)23-2)16(10-17)12-19(21)24-3/h4-7,9,11-12,14H,8,10H2,1-3H3 COC1=CC(CC(=CC(=O)OC)C(=CC(=O)OC)C1)[C]2[CH][CH][CH][CH]2 3.200 46915622 PUBCHEM:(46915622) 2 330.147 700 11.668 731132914363810176 731117925389204542 9072 +1 1 0.200 0.200 -249.948 0.999 0.956 45.452 C21H23NO4 [M + Na]+ C21H23NNaO4+ KDDQZEOAIWFXCN InChI=1S/C21H23NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h7-12,17H,5-6H2,1-4H3 COC1=CC2=CC3C4=CC(=C(C=C4CCN3C=C2C=C1OC)OC)OC 2.700 163142028;163142029 COCONUT:(CNP0452840 CNP0472765);PUBCHEM:(163142028 163142029) 2097154 376.153 700 11.669 731132780053806226 731117925468896326 9074 +1 1 0.031 0.031 -354.032 1.000 0.973 131.897 C41H46N2O7 [M + H]+ C41H47N2O7+ WHPSXQUIOLETHA InChI=1S/C41H46N2O7/c1-5-19-48-41(45)42-23-29-7-6-8-33(20-29)30-13-15-32(16-14-30)40-49-38(27(2)39(50-40)31-11-9-28(26-44)10-12-31)25-43-18-17-34-21-36(46-3)37(47-4)22-35(34)24-43/h5-16,20-22,27,38-40,44H,1,17-19,23-26H2,2-4H3,(H,42,45) prop-2-enyl N-[[3-[4-[(2S,4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate CC1C(OC(OC1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)OCC=C)CN5CCC6=CC(=C(C=C6C5)OC)OC 6.100 6686279;6692025;5080959 PUBCHEM:(6686279 6692025 5080959) 2 679.339 700 11.669 731132801671249138 731117925544393806 9076 +1 1 0.113 0.113 -238.808 1.000 1.000 121.919 C40H46N2O6 [M + H]+ C40H47N2O6+ SGPLXDKTZNRTDN InChI=1S/C40H46N2O6/c1-3-41-35(43)17-29-27(13-21-5-11-31-33(15-21)47-19-45-31)25-8-7-23-24-9-10-26(37(23)39(25)29)40-28(30(38(24)40)18-36(44)42-4-2)14-22-6-12-32-34(16-22)48-20-46-32/h5-12,15-16,23-30,37-40H,3-4,13-14,17-20H2,1-2H3,(H,41,43)(H,42,44) kingianin c CCNC(=O)CC1C(C2C1C3C(C=C2)C4C=CC3C5C4C(C5CC6=CC7=C(C=C6)OCO7)CC(=O)NCC)CC8=CC9=C(C=C8)OCO9 5.900 53386709;53389072;146165793;76031553 COCONUT:(CNP0466972);SUPERNATURAL:(SN0344952);PUBCHEM:(53386709 53389072 146165793 76031553) 3145730 651.344 700 11.669 731132861695934234 731117925506645066 9075 +1 1 -Infinity -Infinity -586.453 1.000 0.998 207.847 C21H22NO4 [M + H]+ C21H23NO4+ ULZKXQADVPYUIS InChI=1S/C21H22NO4/c1-9-12-7-14-21(2)10(8-22(9)14)3-4-13(23)15-11-5-6-26-20(25)16(11)17(18(15)21)19(12)24/h9-10,12,14H,3-8H2,1-2H3 CC1C2CC3N1CC4C3([C]5[C]([C]6CCOC(=O)[C]6[C]5C2=O)C(=O)CC4)C 1.200 24895500;24895501 PUBCHEM:(24895500 24895501) 2 353.163 700 11.669 731133241490164100 731117925431147586 9073 +1 1 0.168 0.168 -176.191 1.000 1.000 127.718 C18H31NO2 [M + H]+ C18H32NO2+ UPCQDGVAQASFSA InChI=1S/C18H31NO2/c1-14(6-5-13-18(3,4)21)19-15(2)7-8-16-9-11-17(20)12-10-16/h9-12,14-15,19-21H,5-8,13H2,1-4H3 4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol CC(CCCC(C)(C)O)NC(C)CCC1=CC=C(C=C1)O 3.600 39817717;39817720;39817723;39817726;45932027 PUBCHEM:(39817717 39817720 39817723 39817726 45932027) 2 294.243 700 11.671 731132781500841128 731117925586336850 9077 +1 1 0.179 0.179 -312.080 1.000 1.000 143.509 C26H37NO7 [M + H]+ C26H38NO7+ IKRHUEZVUOIRSJ InChI=1S/C26H37NO7/c1-6-13-27(14-7-8-15-28)18(2)24(19-9-11-21(29)12-10-19)34-26(30)20-16-22(31-3)25(33-5)23(17-20)32-4/h9-12,16-18,24,28-29H,6-8,13-15H2,1-5H3 2-[(4-Hydroxybutyl)(propyl)amino]-1-(4-hydroxyphenyl)propyl 3,4,5-trimethoxybenzoate CCCN(CCCCO)C(C)C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC 4.300 51541 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(51541);DSSTox:(DTXSID20992776) 137506062338 476.265 700 11.671 731132793832094929 731117925624085590 9078 +1 1 0.024 0.024 -477.529 0.998 0.889 76.086 C24H40N8O10 [M + H]+ C24H41N8O10+ LPASJZQQYBOAMO InChI=1S/C24H40N8O10/c1-10(2)17(25)21(38)32-18(11(3)34)22(39)27-7-16(36)29-14(5-13-6-26-9-28-13)20(37)31-19(12(4)35)23(40)30-15(8-33)24(41)42/h6,9-12,14-15,17-19,33-35H,5,7-8,25H2,1-4H3,(H,26,28)(H,27,39)(H,29,36)(H,30,40)(H,31,37)(H,32,38)(H,41,42) H-Val-Thr-Gly-His-Thr-Ser-OH CC(C)C(C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)O)N -6.200 25118217 PUBCHEM:(25118217) 2 601.292 701 11.677 731132858969636567 731117925666028634 9079 +1 1 0.008 0.008 -382.027 1.000 0.018 171.453 C17H25N3O4 [M + Na]+ C17H25N3NaO4+ QOGMSGDSEDXMQN InChI=1S/C17H25N3O4/c1-3-24-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-4-6-15(23-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,18,21) Ethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate CCOC(=O)N1CCN(CC1)CCC(=O)NC2=CC=C(C=C2)OC 1.100 5059201;704276 CHEBI:(105458);PUBCHEM:(5059201 704276);PUBMED:(null) 98 358.173 701 11.679 731132826010795495 731117925703777374 9080 +1 1 0.028 0.028 -481.192 1.000 0.900 58.470 C37H47N3O7 [M + H]+ C37H48N3O7+ QRTAICOFOHHOKD InChI=1S/C37H47N3O7/c1-26(2)21-31(35(43)46-24-29-19-13-8-14-20-29)39-33(41)30(22-27-15-9-6-10-16-27)38-34(42)32(40-36(44)47-37(3,4)5)25-45-23-28-17-11-7-12-18-28/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,42)(H,39,41)(H,40,44) benzyl 2-{2-[3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}propanamido]-3-phenylpropanamido}-4-methylpentanoate CC(C)CC(C(=O)OCC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(COCC3=CC=CC=C3)NC(=O)OC(C)(C)C 6.100 382711 COCONUT:(CNP0100758);HMDB:(HMDB0302013);SUPERNATURAL:(SN0313430);FooDB:(FDB001746);PUBCHEM:(382711) 540016650 646.350 701 11.679 731132914426724746 731117925741526114 9081 +1 1 0.068 0.068 -471.968 1.000 1.000 68.874 C26H39NO4 [M + H]+ C26H40NO4+ WLNCDJMAQOGVDB InChI=1S/C26H39NO4/c1-24(2)11-5-12-26(4)20(24)10-13-25(3)19-14-18(7-9-22(28)29)27(16-23(30)31)15-17(19)6-8-21(25)26/h14,20-21H,5-13,15-16H2,1-4H3,(H,28,29)(H,30,31) CC1(CCCC2(C1CCC3(C2CCC4=C3C=C(N(C4)CC(=O)O)CCC(=O)O)C)C)C 5.500 163173854;163173855;163173856;163173857 COCONUT:(CNP0472775);SUPERNATURAL:(SN0413512);PUBCHEM:(163173854 163173855 163173856 163173857) 3145730 430.296 701 11.681 731132827256503793 731117925779274854 9082 +1 1 0.319 0.319 -241.260 1.000 0.996 104.239 C34H40N2O6 [M + H]+ C34H41N2O6+ RUHWSOMSOZCJEE InChI=1S/C34H40N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)32(34(38)36-17-5-2-6-18-36)26(27)10-7-23-8-13-28-30(19-23)41-21-39-28/h8-9,11-14,19-20,25-27,32H,1-7,10,15-18,21-22H2 1-[4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(piperidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 5.500 102293745;11330591;72804071 COCONUT:(CNP0285577);SUPERNATURAL:(SN0335508);PUBCHEM:(102293745 11330591 72804071);LOTUS:(Q105245626 Q105245627) 271581186 573.296 701 11.685 731132894562500732 731117925858966638 9084 +1 1 0.067 0.067 -104.655 1.000 1.000 126.412 C13H14O3 [M + H]+ C13H15O3+ ZDMKUBRRBGKXQT InChI=1S/C13H14O3/c1-9(8-14)3-4-12-7-11(10(2)15)5-6-13(12)16/h3,5-8,16H,4H2,1-2H3 4-(5-acetyl-2-hydroxyphenyl)-2-methylbut-2-enal CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C=O 1.800 85918218;14730829 COCONUT:(CNP0294620);SUPERNATURAL:(SN0467465);PUBCHEM:(85918218 14730829);LOTUS:(Q105372403 Q105372405) 271581186 219.102 701 11.688 731132788266253499 731117925934464118 9086 +1 4 0.119 0.119 -346.116 0.023 0.027 157.187 C38H58O11 [M + K]+ C38H58KO11+ JMDNSJWDGWDEDK InChI=1S/C38H58O11/c1-33(2)22-11-14-37(6)23(35(22,4)13-12-24(33)48-30-27(41)25(39)26(40)28(49-30)29(42)46-7)10-9-20-21-19-34(3,32(45)47-8)15-17-38(21,31(43)44)18-16-36(20,37)5/h9,21-28,30,39-41H,10-19H2,1-8H3,(H,43,44) 2-(methoxycarbonyl)-2,6a,6b,9,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)OC)O)O)O)C)CC=C5C3(CCC6(C5CC(CC6)(C)C(=O)OC)C(=O)O)C)C)C 5.100 162864244;162864245 COCONUT:(CNP0127626);TeroMol:(TKC055770);SUPERNATURAL:(SN0169195);PUBCHEM:(162864244 162864245) 11534338 729.364 701 11.688 731132804208803083 731117925972212858 9087 +1 1 0.944 0.959 -48.190 1.000 1.000 201.547 C23H30O6 [M + H]+ C23H31O6+ FUFHSLKNBJRCDG InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3 Ligraminol A CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.400 102445803;76328343;76372598;56599264;57390105 COCONUT:(CNP0210192);CHEBI:(69663 69670);SUPERNATURAL:(SN0095661);MESH:(56599264);PUBCHEM:(102445803 76328343 76372598 56599264 57390105);LOTUS:(Q105001665 Q27138011 Q27138004 Q105001666);PUBMED:(null) 271581286 403.212 701 11.688 731132809850142022 731117926014155902 9088 +1 2 0.044 0.044 -411.510 0.149 0.019 40.460 C25H31N5O4 [M + Na]+ C25H31N5NaO4+ KVLFRAWTRWDEDF InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3 [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol CC1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOCC5C 2.600 162785432;56603699;25001065;25262965;59703414;130348303;44200436;57441923 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00072625);HMDB:(HMDB0248789);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(25262965);CHEBI:(91329);MESH:(25262965);PUBCHEM:(162785432 56603699 25001065 25262965 59703414 130348303 44200436 57441923);DSSTox:(DTXSID001020704);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137560850542 488.227 701 11.689 731132874622779251 731117926051904642 9089 +1 1 0.846 0.989 -29.691 1.000 1.000 152.131 C19H23NO3 [M + H]+ C19H24NO3+ HFKLKVAMFMBFCX InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,6-dien-1-one C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3 4.226 85101233;10041277 COCONUT:(CNP0326642);SUPERNATURAL:(SN0124145);MESH:(10041277);PUBCHEM:(85101233 10041277);LOTUS:(Q105027373 Q105027372);PUBMED:(null) 271581254 314.176 701 11.690 731132835288595988 731117926089653382 9090 +1 1 0.129 0.129 -161.953 1.000 0.925 44.476 C22H24O7 [M + Na]+ C22H24NaO7+ SKZNJIJSGSQNJQ InChI=1S/C22H24O7/c1-25-17-10-14(11-18(26-2)21(17)24)6-8-16(23)9-7-15-12-19(27-3)22(29-5)20(13-15)28-4/h6-13,24H,1-5H3 (1E,4E)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,4-pentadiene-3-one COC1=CC(=CC(=C1O)OC)C=CC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC 3.600 46231908 MESH:(46231908);PUBCHEM:(46231908);PUBMED:(null) 70 423.142 702 11.692 731132825280986587 731117926165150858 9091 +1 4 0.029 0.029 -452.671 0.015 0.010 64.859 C41H69NO11 [M + K]+ C41H69KNO11+ PMEADYZYXDZDMH InChI=1S/C41H69NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-16,23,25-31,33,35-39,45-46,48H,10-12,14,17-22H2,1-9H3,(H2,42,47) [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate CCC(=O)C(C)C(C(C)CC(C)C1C(CC(C=CC(CCCC=C(C2C(CCC(O2)(CC(=O)O1)O)C)C)OC3CC(C(C(O3)C)O)OC(=O)N)C)C)O 5.600 164615838 PUBCHEM:(164615838);PUBMED 66 790.453 702 11.694 731132818226167186 731117926202899598 9093 +1 1 0.004 0.004 -814.832 0.993 0.993 118.699 C45H55N5O6 [M + H]+ C45H56N5O6+ CQBXGMSFVAWLAK InChI=1S/C45H55N5O6/c1-8-30-25(3)34-23-37-31(9-2)26(4)42(48-37)41(29-12-14-50(15-13-29)16-17-55-20-21-56-19-18-54-7)43-27(5)32(10-11-39(52)53)44(49-43)33-22-38(51)40-28(6)35(47-45(33)40)24-36(30)46-34/h12-15,23-24,27,32,46,48H,8-11,16-22H2,1-7H3,(H2,47,51,52,53)/p+1 3-[(21S,22S)-11,16-diethyl-19-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid CCC1=C(C2=CC3=C(C(=C(N3)C(=C4C(C(C(=C5CC(=O)C6=C5NC(=C6C)C=C1N2)N4)CCC(=O)O)C)C7=CC=[N+](C=C7)CCOCCOCCOC)C)CC)C 5.500 123242083 PUBCHEM:(123242083) 2 762.422 702 11.694 731132844465733196 731117926282591382 9095 +1 1 0.326 0.326 -140.844 1.000 0.500 209.377 C14H18O3 [M + H]+ C14H19O3+ LABQLTFAPITERI InChI=1S/C14H18O3/c1-5-6-9-17-11(2)12-7-8-13(15-3)14(10-12)16-4/h7-8,10-11H,9H2,1-4H3 4-[(1S)-1-(2-Butyn-1-yloxy)ethyl]-1,2-dimethoxybenzene CC#CCOC(C)C1=CC(=C(C=C1)OC)OC 2.500 165367977;11458968;123410742 MESH:(11458968);PUBCHEM:(165367977 11458968 123410742);DSSTox:(DTXSID20872266 DTXSID40466560);PUBMED:(null) 137438953542 235.133 702 11.694 731132882625511404 731117926244842642 9094 +1 1 -Infinity -Infinity -340.959 0.999 0.531 97.833 C17H27N2O6 [M + H]+ C17H28N2O6+ UBXBIIBWVFEHMN InChI=1S/C17H27N2O6/c1-14(2,3)24-12(21)18-19(13(22)25-15(4,5)6)17-8-16(9-17,10-17)11(20)23-7/h8-10H2,1-7H3 CC(C)(C)OC(=O)[N]N(C(=O)OC(C)(C)C)C12CC(C1)(C2)C(=O)OC 2.200 138970838 PUBCHEM:(138970838) 2 356.194 702 11.695 731132879559475134 731117926324534426 9096 +1 1 0.947 0.972 -28.495 1.000 1.000 118.596 C22H28O5 [M + H3N + H]+ C22H32NO5+ JLJAVUZBHSLLJL InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3 Galgravin CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 4.400 21722900;15559448;53961637;7099836;102004935;609882;101749;158504;443018;443026;11975378;11975478;44299954;44299968;44340797;158950504 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0286348);BloodExposome:(101749);CHEBI:(69669 69668 132648 9041);SUPERNATURAL:(SN0168538);KEGG:(C10892 C10879);MESH:(101749 443026 609882 11975378);PUBCHEM:(21722900 15559448 53961637 7099836 102004935 609882 101749 158504 443018 443026 11975378 11975478 44299954 44299968 44340797 158950504);DSSTox:(DTXSID401003372 DTXSID901318613 DTXSID90332044);LOTUS:(Q27138009 Q105130789 Q104396432 Q105130791 Q104400217 Q105130786 Q27108244 Q104169652 Q27138010);GNPS:(CCMSLIB00000081293 CCMSLIB00000848841);PUBMED:(null);KNAPSACK:(JLJAVUZBHSLLJL-UHFFFAOYSA-N) 137731510646 390.228 702 11.696 731132914640634262 731117926366477470 9097 +1 1 0.116 0.494 -94.944 1.000 1.000 280.859 C11H12O4 [M + H]+ C11H13O4+ QSGMKFMIYYKIKX InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3 3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol COC1=CC(=CC2=C1OCO2)C=CCO 1.500 85441832;12594266;131752973 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0294410);HMDB:(HMDB0040892);CHEBI:(174038);SUPERNATURAL:(SN0313830);FooDB:(FDB020728);PUBCHEM:(85441832 12594266 131752973);DSSTox:(DTXSID701215526);LOTUS:(Q105226975 Q105226973);PUBCHEMANNOTATIONDRUG:(null) 138297737258 209.081 702 11.696 731132833061420551 731117926404226210 9098 +1 1 0.336 0.336 -132.455 1.000 1.000 221.837 C22H24O7 [M + H]+ C22H25O7+ AYTYMCIIRBKYNI InChI=1S/C22H24O7/c1-6-7-26-21-16(24-4)10-14-12(2)18(29-19(14)22(21)25-5)13-8-15(23-3)20-17(9-13)27-11-28-20/h6,8-10,12,18H,1,7,11H2,2-5H3 (7S8S)-D-53'5'-Trimethoxy-34-Methylenedioxy-8.1'7.O.6'4'.O.7'-Neolignan CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC4=C(C(=C3)OC)OCO4 4.100 162908098;162908099;15126685 COCONUT:(CNP0176714);SUPERNATURAL:(SN0019006);PUBCHEM:(162908098 162908099 15126685);LOTUS:(Q104921376) 271581186 401.160 702 11.696 731132847770844770 731117926446169254 9099 +1 1 0.040 0.040 -403.085 0.999 0.528 40.029 C27H26N2O3 [M + H]+ C27H27N2O3+ CTYOMZFNEROQLO InChI=1S/C27H26N2O3/c1-31-22-8-6-19(7-9-22)24-10-11-26(30)29-15-18-12-21(27(24)29)16-28(14-18)17-23-13-20-4-2-3-5-25(20)32-23/h2-11,13,18,21H,12,14-17H2,1H3 11-[(1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one COC1=CC=C(C=C1)C2=C3C4CC(CN(C4)CC5=CC6=CC=CC=C6O5)CN3C(=O)C=C2 3.700 7144253;7144254;162971470;78452474 COCONUT:(CNP0243091);SUPERNATURAL:(SN0055531);PUBCHEM:(7144253 7144254 162971470 78452474) 3145730 427.203 702 11.696 731132895711740039 731117926567804082 9102 +1 1 0.228 0.228 -338.028 1.000 1.000 56.810 C28H30N2O4 [M + H]+ C28H31N2O4+ ISUCEGSINPVOBA InChI=1S/C28H30N2O4/c31-25-21-13-11-19(29-27(33)17-7-3-1-4-8-17)15-23(21)26(32)24-16-20(12-14-22(24)25)30-28(34)18-9-5-2-6-10-18/h11-18H,1-10H2,(H,29,33)(H,30,34) 2,7-Bis(cyclohexanecarbonamido)anthraquinone C1CCC(CC1)C(=O)NC2=CC3=C(C=C2)C(=O)C4=C(C3=O)C=C(C=C4)NC(=O)C5CCCCC5 5.400 44243425 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44243425);PUBMED:(null) 16777282 459.229 702 11.696 731132907254464809 731117926605552822 9103 +1 1 0.725 0.725 -58.799 1.000 1.000 217.455 C20H25NO3 [M + H]+ C20H26NO3+ BYKNKNBUHGFXQF InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2 1-[(2E,8E)-9-(3,4-Methylenedioxyphenyl)-2,8-Nonadienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3 4.400 14162526;131752411;72727697 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0319062);HMDB:(HMDB0038645 HMDB0302866);CHEBI:(70096 169098);SUPERNATURAL:(SN0038881);FooDB:(FDB006604 FDB018040);PUBCHEM:(14162526 131752411 72727697);DSSTox:(DTXSID101317685);LOTUS:(Q27138435 Q104949452 Q104949451);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 328.191 702 11.696 731132922521731510 731117926525861038 9101 +1 1 0.370 0.414 -155.983 1.000 1.000 191.082 C22H41NO3 [M + H]+ C22H42NO3+ CKNOIIXFUKKRIC InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h6-7,9-10,24-25H,2-5,8,11-21H2,1H3 9,12-Octadecadienamide, N,N-bis(2-hydroxyethyl)-, (9Z,12Z)- CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO 5.100 9976267;6366410;42017 NORMAN:(NS00013839);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9976267 6366410 42017);DSSTox:(DTXSID601033157 DTXSID9042099) 137506324482 368.316 702 11.696 731132821401255355 731117926647495866 9104 +1 1 0.848 0.649 -50.431 1.000 1.000 38.636 C16H35N [M + H]+ C16H36N+ FJLUATLTXUNBOT InChI=1S/C16H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-17H2,1H3 Hexadecylamine CCCCCCCCCCCCCCCCN 5.927 162343678;8926;117668646;3701362 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00013449 NS00081336 NS00102500);HMDB:(HMDB0243891);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(8926);CHEBI:(165594);MESH:(8926);PUBCHEM:(162343678 8926 117668646 3701362);DSSTox:(DTXSID30936247 DTXSID7025390 DTXSID90797311);LOTUS:(Q27285236);PUBMED:(null) 137795731566 242.285 702 11.696 731132833174666770 731117926689438910 9105 +1 1 0.586 0.586 -122.526 1.000 1.000 203.254 C21H24O6 [M + H]+ C21H25O6+ YVRYZXAHRGGELT InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3 Kadsurin A CC1C(OC2(C1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 2.500 4485703;162028491;137705694;162973174;162973175;162973176;162973177;442885 COCONUT:(CNP0244838);CHEBI:(6098);SUPERNATURAL:(SN0461548);KEGG:(C10640);PUBCHEM:(4485703 162028491 137705694 162973174 162973175 162973176 162973177 442885);DSSTox:(DTXSID50331992);LOTUS:(Q105365894 Q27107067 Q105365903);PUBMED:(null);KNAPSACK:(YVRYZXAHRGGELT-UHFFFAOYSA-N) 137710535026 373.165 702 11.697 731132860685106936 731117926727187650 9106 +1 1 0.918 0.920 -63.861 1.000 1.000 82.312 C22H28O5 [M - H2O + H]+ C22H27O4+ JLJAVUZBHSLLJL InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3 Galgravin CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 4.400 21722900;15559448;53961637;7099836;102004935;609882;101749;158504;443018;443026;11975378;11975478;44299954;44299968;44340797;158950504 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0286348);BloodExposome:(101749);CHEBI:(69669 69668 132648 9041);SUPERNATURAL:(SN0168538);KEGG:(C10892 C10879);MESH:(101749 443026 609882 11975378);PUBCHEM:(21722900 15559448 53961637 7099836 102004935 609882 101749 158504 443018 443026 11975378 11975478 44299954 44299968 44340797 158950504);DSSTox:(DTXSID401003372 DTXSID901318613 DTXSID90332044);LOTUS:(Q27138009 Q105130789 Q104396432 Q105130791 Q104400217 Q105130786 Q27108244 Q104169652 Q27138010);GNPS:(CCMSLIB00000081293 CCMSLIB00000848841);PUBMED:(null);KNAPSACK:(JLJAVUZBHSLLJL-UHFFFAOYSA-N) 137731510646 355.191 702 11.697 731132862434131750 731117926769130694 9107 +1 1 0.298 0.298 -327.259 1.000 0.803 91.475 C21H23NO3 [M + H]+ C21H24NO3+ QMNOZJIYDNZIST InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3 1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3 4.000 3059679 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3059679);DSSTox:(DTXSID90998260) 137506062338 338.176 702 11.701 731132877651066781 731117926886571218 9110 +1 1 0.653 0.653 -199.646 1.000 1.000 108.473 C24H32O5 [M + H3N + H]+ C24H36NO5+ UABJWJGMXJWQKI InChI=1S/C24H32O5/c1-15-19(11-17-7-9-21(25-3)23(13-17)27-5)20(16(2)29-15)12-18-8-10-22(26-4)24(14-18)28-6/h7-10,13-16,19-20H,11-12H2,1-6H3 (2S,3S,4R,5S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2,5-dimethyloxolane CC1C(C(C(O1)C)CC2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC 5.000 123639013 PUBCHEM:(123639013);PUBMED:(null) 66 418.260 702 11.701 731132896055672978 731117926848822478 9109 +1 1 0.294 0.294 -164.158 1.000 1.000 89.028 C14H25NO [M + H]+ C14H26NO+ CJLSOGGQZIXSMO InChI=1S/C14H25NO/c1-12-8-4-5-9-13(12)14(16)15-10-6-2-3-7-11-15/h12-13H,2-11H2,1H3 Hexahydro-1-((2-methylcyclohexyl)carbonyl)-1H-azepine CC1CCCCC1C(=O)N2CCCCCC2 3.400 99732 MESH:(99732);PUBCHEM:(99732);DSSTox:(DTXSID20967186) 137438953478 224.201 702 11.702 731132821543861701 731117926928514262 9111 +1 1 0.064 0.064 -442.493 1.000 1.000 114.545 C36H42N2O6 [M + H]+ C36H43N2O6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 599.312 702 11.702 731132885335031836 731117926970457306 9112 +1 1 0.954 0.978 -23.561 1.000 1.000 129.056 C22H28O5 [M + H]+ C22H29O5+ JLJAVUZBHSLLJL InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3 Galgravin CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 4.400 21722900;15559448;53961637;7099836;102004935;609882;101749;158504;443018;443026;11975378;11975478;44299954;44299968;44340797;158950504 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0286348);BloodExposome:(101749);CHEBI:(69669 69668 132648 9041);SUPERNATURAL:(SN0168538);KEGG:(C10892 C10879);MESH:(101749 443026 609882 11975378);PUBCHEM:(21722900 15559448 53961637 7099836 102004935 609882 101749 158504 443018 443026 11975378 11975478 44299954 44299968 44340797 158950504);DSSTox:(DTXSID401003372 DTXSID901318613 DTXSID90332044);LOTUS:(Q27138009 Q105130789 Q104396432 Q105130791 Q104400217 Q105130786 Q27108244 Q104169652 Q27138010);GNPS:(CCMSLIB00000081293 CCMSLIB00000848841);PUBMED:(null);KNAPSACK:(JLJAVUZBHSLLJL-UHFFFAOYSA-N) 137731510646 373.201 702 11.702 731132897683062943 731117927045954786 9114 +1 1 0.278 0.510 -141.462 1.000 0.333 136.478 C14H16O2 [M + H]+ C14H17O2+ LTRANDSQVZFZDG InChI=1S/C14H16O2/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-8,10,15H,9H2,1-2H3 2-(6-methoxynaphthalen-2-yl)propan-1-ol CC(CO)C1=CC2=C(C=C1)C=C(C=C2)OC 3.089 9859222;3032818;33341 COCONUT:(CNP0272740);METACYC:(CPD-25068);CHEBI:(61022);PUBCHEM:(9859222 3032818 33341);DSSTox:(DTXSID1045904);PUBMED:(null) 137441052770 217.123 702 11.703 731132855509335727 731117927083703526 9115 +1 1 0.147 0.147 -441.312 1.000 1.000 123.659 C32H38N2O4 [M + H]+ C32H39N2O4+ ISYAJDFASPMBOB InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37) (2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid CCCOC1=C(C=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)N4CCCCC4 6.300 56929502 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(56929502);PUBMED:(null) 16777282 515.291 702 11.703 731132879932768202 731117927125646570 9116 +1 1 0.237 0.237 -310.552 1.000 0.999 28.716 C32H36N2O6 [M + Na]+ C32H36N2NaO6+ FMEUGRKVXXOSBT InChI=1S/C32H36N2O6/c1-6-39-26-15-12-23(19-27(26)38-5)29-28(31(36)32(37)34(29)17-16-33(3)4)30(35)25-14-13-24(18-21(25)2)40-20-22-10-8-7-9-11-22/h7-15,18-19,29,35H,6,16-17,20H2,1-5H3 (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione CCOC1=C(C=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCN(C)C)OC 5.100 4038053;97958184;97958185;5940244;5994495;98375796;98375797;3852243 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4038053 97958184 97958185 5940244 5994495 98375796 98375797 3852243) 67108866 567.248 702 11.705 731132859506507490 731117927205338354 9118 +1 1 0.500 0.500 -194.325 1.000 1.000 140.194 C32H36N2O6 [M + H]+ C32H37N2O6+ ZQTGNEFTUYHAAU InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2 Nigramide P C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.300 163023494;11432734;72959348;132602695 COCONUT:(CNP0300526);SUPERNATURAL:(SN0477772);PUBCHEM:(163023494 11432734 72959348 132602695);LOTUS:(Q105381741 Q105381742) 271581186 545.265 702 11.707 731132853231828633 731117927247281398 9119 +1 1 0.051 0.051 -265.752 1.000 0.995 94.342 C34H36N2O6 [M + H]+ C34H37N2O6+ NNRPKVVZKLXNME InChI=1S/C34H36N2O6/c1-2-21-41-28-13-9-26(10-14-28)31-30(33(38)34(39)36(31)18-6-17-35-19-22-40-23-20-35)32(37)27-11-15-29(16-12-27)42-24-25-7-4-3-5-8-25/h2-5,7-16,31,37H,1,6,17-24H2 4-[Hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione C=CCOC1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCC4=CC=CC=C4)O)C(=O)C(=O)N2CCCN5CCOCC5 5.100 4514056;6135895 PUBCHEM:(4514056 6135895) 2 569.266 702 11.707 731133023629624280 731117927285030138 9120 +1 1 0.110 0.110 -142.628 1.000 1.000 67.440 C14H16O3 [M + H]+ C14H17O3+ SXVWISLKTAUXGO InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3 Citreoviripyrone B CC=CC=CC=CC1=C(C(=CC(=O)O1)OC)C 2.700 163054157;102193198 COCONUT:(CNP0339341);MiMeDB:(MMDBc0006577);SUPERNATURAL:(SN0358252);PUBCHEM:(163054157 102193198);LOTUS:(Q77375093 Q105263363) 1345323010 233.118 702 11.708 731132835456368159 731117927322778878 9121 +1 1 0.016 0.016 -463.730 1.000 0.976 61.340 C22H40N4O6 [M + Na]+ C22H40N4NaO6+ BDQGEALVJXBPFK InChI=1S/C22H40N4O6/c27-21-3-1-5-25(21)19-23-7-11-29-15-17-31-13-9-24(20-26-6-2-4-22(26)28)10-14-32-18-16-30-12-8-23/h1-20H2 2-Pyrrolidinone, 1,1'-(1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-diylbis(methylene))bis- C1CC(=O)N(C1)CN2CCOCCOCCN(CCOCCOCC2)CN3CCCC3=O -1.200 13144123 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(13144123);DSSTox:(DTXSID30919999) 137506062338 479.284 703 11.709 731132861549133582 731117927402470662 9123 +1 1 0.843 0.843 -78.764 1.000 1.000 171.145 C18H23NO [M + H]+ C18H24NO+ IPHPTNHTGKDKOG InChI=1S/C18H23NO/c20-18(19-15-9-4-10-16-19)14-8-2-1-5-11-17-12-6-3-7-13-17/h3,5-8,11-14H,1-2,4,9-10,15-16H2 (2E,6Z)-7-phenyl-1-piperidin-1-ylhepta-2,6-dien-1-one C1CCN(CC1)C(=O)C=CCCC=CC2=CC=CC=C2 4.402 70372067;57091492 PUBCHEM:(70372067 57091492) 2 270.186 703 11.712 731132838585318966 731117927444413706 9124 +1 6 0.013 0.013 -513.215 0.017 0.018 8.208 C21H30N4O10S [M + H]+ C21H31N4O10S+ VYEUAVNMANWCSE InChI=1S/C21H30N4O10S/c1-3-4-5-15(19(22)29)24-20(30)16(25-21(31)17(11-18(27)28)23-12(2)26)10-13-6-8-14(9-7-13)35-36(32,33)34/h6-9,15-17H,3-5,10-11H2,1-2H3,(H2,22,29)(H,23,26)(H,24,30)(H,25,31)(H,27,28)(H,32,33,34) (3S)-3-{[(1S)-1-{[(1S)-1-carbamoylpentyl]carbamoyl}-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}-3-acetamidopropanoic acid CCCCC(C(=O)N)NC(=O)C(CC1=CC=C(C=C1)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)C -0.558 23646469 PUBCHEMANNOTATIONBIO;PUBCHEM:(23646469);PUBMED 16777282 531.176 703 11.713 731132844713197149 731117927482162446 9125 +1 1 0.020 0.020 -259.380 1.000 0.998 61.713 C15H28N6O5 [M + H]+ C15H29N6O5+ ZSKJPKFTPQCPIH InChI=1S/C15H28N6O5/c1-8(22)11(14(25)26)21-13(24)10(5-3-7-19-15(16)17)20-12(23)9-4-2-6-18-9/h8-11,18,22H,2-7H2,1H3,(H,20,23)(H,21,24)(H,25,26)(H4,16,17,19) H-DL-Pro-DL-Arg-DL-xiThr-OH CC(C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1)O -1.761 145457393;18223450 CHEBI:(162090);PUBCHEM:(145457393 18223450) 34 373.221 703 11.714 731132852309081742 731117927519911186 9126 +1 1 0.104 0.104 -293.192 1.000 1.000 82.415 C22H29NO4 [M + H]+ C22H30NO4+ OPFGFFKKJJPOFK InChI=1S/C22H29NO4/c1-4-25-14-12-22(17-23,13-15-26-5-2)18-10-11-20(24-3)21(16-18)27-19-8-6-7-9-19/h4-5,10-11,16,19H,1-2,6-9,12-15H2,3H3 2-(3-Cyclopentyloxy-4-methoxyphenyl)-4-ethenoxy-2-(2-ethenoxyethyl)butanenitrile COC1=C(C=C(C=C1)C(CCOC=C)(CCOC=C)C#N)OC2CCCC2 4.600 11303251 PUBCHEM:(11303251) 2 372.218 703 11.714 731132858646675148 731117927595408666 9128 +1 1 0.503 0.503 -166.217 1.000 1.000 127.796 C23H28O6 [M + H]+ C23H29O6+ ZMWJJJHQVHNGDC InChI=1S/C23H28O6/c1-24-18-10-16(11-19(25-2)22(18)28-5)14-7-8-15(9-14)17-12-20(26-3)23(29-6)21(13-17)27-4/h9-14H,7-8H2,1-6H3 1,1'-(Cyclopent-1-ene-1,3-diyl)bis(3,4,5-trimethoxybenzene) COC1=CC(=CC(=C1OC)OC)C2CCC(=C2)C3=CC(=C(C(=C3)OC)OC)OC 4.400 14353319 PUBCHEM:(14353319);DSSTox:(DTXSID50559275) 137438953474 401.196 703 11.714 731132921083085227 731117927679294750 9129 +1 1 0.045 0.045 -571.883 1.000 0.465 51.152 C29H39N5O5 [M + Na]+ C29H39N5NaO5+ KKCRHGGATFNVQS InChI=1S/C29H39N5O5/c1-19-16-34(20(2)18-35)28(37)23-10-7-11-24(32-27(36)21-12-14-30-15-13-21)26(23)39-25(19)17-33(3)29(38)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,25,35H,4-6,8-9,16-18H2,1-3H3,(H,31,38)(H,32,36) N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)C(=O)NC4CCCCC4)C(C)CO 2.600 44202654;73758855;44484381;44485005;44485589;44485642;44486210;44486810;44487369 CHEBI:(111502 113651 108748 108873 111822 111748);PUBCHEM:(44202654 73758855 44484381 44485005 44485589 44485642 44486210 44486810 44487369);PUBMED:(null) 98 560.284 703 11.715 731132871741292391 731117927717043490 9131 +1 1 0.008 0.009 -279.991 1.000 0.866 216.989 C22H24NO2 [M + Na]+ C22H24NNaO2+ FHQADVMGAVYPEY InChI=1S/C22H24NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16-17H,1-4H3 CC(C)[C]=CC(C)(C)C(=NOC(=O)C1=CC=CC=C1)C2=CC=CC=C2 6.300 101003643 PUBCHEM:(101003643) 2 357.170 703 11.715 731132865999290181 731117927792540966 9132 +1 1 0.028 0.028 -371.157 0.973 0.990 29.798 C22H26N8O6S [M - H2O + Na]+ C22H24N8NaO5S+ JHYJUKRDPOGJPH InChI=1S/C22H26N8O6S/c1-4-37(33,34)30(2)11-17-26-21(29-36-17)13-6-5-7-14(19(13)35-3)24-15-10-16(25-22(32)12-8-9-12)27-28-18(15)20(23)31/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,23,31)(H2,24,25,27,32) 6-(Cyclopropanecarbonylamino)-4-[3-[5-[[ethylsulfonyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxamide CCS(=O)(=O)N(C)CC1=NC(=NO1)C2=C(C(=CC=C2)NC3=CC(=NN=C3C(=O)N)NC(=O)C4CC4)OC 0.500 166585011 PUBCHEM:(166585011) 2 535.148 703 11.716 731132885435695144 731117927834484010 9134 +1 1 0.002 0.002 -180.423 1.000 0.992 51.085 C12H15O3 [M + H]+ C12H16O3+ DHVGJAMSXRCNRQ InChI=1S/C12H15O3/c1-4-5-6-9-7-10(13)12(15-3)8(2)11(9)14/h4-6H2,1-3H3 CCCCC1=C=C(C(=C(C1=O)C)OC)[O] 1.700 101638517 PUBCHEM:(101638517) 2 208.110 703 11.716 731132867265970011 731117927876427054 9135 +1 1 0.350 0.350 -83.580 1.000 1.000 240.981 C11H14O4 [M + H]+ C11H15O4+ JFWTZKQUFCDLNG InChI=1S/C11H14O4/c1-7(12)4-8-5-9(14-2)11(13)10(6-8)15-3/h5-6,13H,4H2,1-3H3 1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one CC(=O)CC1=CC(=C(C(=C1)OC)O)OC 1.100 177043 COCONUT:(CNP0272972);SUPERNATURAL:(SN0164387);PUBCHEM:(177043);DSSTox:(DTXSID5075076);PUBMED:(null) 137442099266 211.097 703 11.720 731132882826838011 731117927918370098 9136 +1 1 0.700 0.700 -145.037 1.000 0.976 44.139 C24H30O7 [M + H]+ C24H31O7+ IPLYBANWKWSLTE InChI=1S/C24H30O7/c1-25-19-13-17(14-20(26-2)23(19)29-5)9-7-11-31-12-8-10-18-15-21(27-3)24(30-6)22(16-18)28-4/h7-10,13-16H,11-12H2,1-6H3 1,2,3-Trimethoxy-5-[3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]prop-1-enyl]benzene COC1=CC(=CC(=C1OC)OC)C=CCOCC=CC2=CC(=C(C(=C2)OC)OC)OC 4.200 162513333 PUBCHEM:(162513333) 2 431.207 703 11.721 731132902842056946 731117928002256186 9138 +1 1 0.347 0.347 -225.654 1.000 1.000 129.199 C33H38N2O6 [M + H]+ C33H39N2O6+ CFMGHURNJYGOCF InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2 1-[4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 5.200 73100953;11786264 COCONUT:(CNP0422168);SUPERNATURAL:(SN0044337);PUBCHEM:(73100953 11786264);LOTUS:(Q104956733 Q104956731) 271581186 559.280 703 11.721 731132934978814484 731117928115502398 9139 +1 1 0.409 0.849 -242.689 1.000 0.988 106.012 C27H31NO6 [M + H]+ C27H32NO6+ HAOKTXOIGZTZHY InChI=1S/C27H31NO6/c1-31-21-10-8-19(16-23(21)32-2)26-20-5-3-4-12-27(20,30)13-14-28(26)25(29)11-7-18-6-9-22-24(15-18)34-17-33-22/h6-11,15-16,20,26,30H,3-5,12-14,17H2,1-2H3 3-(2H-1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]prop-2-en-1-one COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O)OC 4.100 127254134;6569002;163076637;16399386;124385448;124405188;3771511 COCONUT:(CNP0377923);SUPERNATURAL:(SN0120332);PUBCHEM:(127254134 6569002 163076637 16399386 124385448 124405188 3771511) 3145730 466.223 703 11.722 731132874916380540 731117928153251138 9142 +1 1 0.057 0.057 -106.085 1.000 0.862 25.547 C18H16O4 [M + Na]+ C18H16NaO4+ OJMDEDLCJJPJFR InChI=1S/C18H16O4/c19-17(20)13-4-2-1-3-9-15-10-5-6-11-16(15)12-7-8-14-18(21)22/h1-14H,(H,19,20)(H,21,22) 7-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]hepta-2,4,6-trienoic acid C1=CC=C(C(=C1)C=CC=CC=CC(=O)O)C=CC=CC(=O)O 3.800 9839140;85049853;75528783;10357202 COCONUT:(CNP0241885);SUPERNATURAL:(SN0267127);PUBCHEM:(9839140 85049853 75528783 10357202);LOTUS:(Q105193150 Q104193423) 271581186 319.095 703 11.722 731132888933744726 731117928199388486 9143 +1 1 0.033 0.033 -301.495 0.999 0.986 132.511 C13H24N2O4S [M + H]+ C13H25N2O4S+ SEHSQFUMMWGJHC InChI=1S/C13H24N2O4S/c16-13(17)11-7-3-1-2-4-8-12(11)14-20(18,19)15-9-5-6-10-15/h11-12,14H,1-10H2,(H,16,17) 2-(Pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carboxylic acid C1CCCC(C(CC1)C(=O)O)NS(=O)(=O)N2CCCC2 2.300 134613162;132307006 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134613162 132307006) 16777218 305.152 703 11.723 731132912719642985 731117928237137226 9144 +1 1 0.138 0.243 -123.278 1.000 1.000 199.361 C18H16O4 [M + H]+ C18H17O4+ MOBDZHABRVPJCH InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3 6-ethoxy-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-2-one CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)O 3.400 688788 COCONUT:(CNP0055742);PUBCHEM:(688788) 2097154 297.113 703 11.723 731132923981349311 731117928321023310 9145 +1 1 0.014 0.014 -314.094 1.000 1.000 81.307 C37H40N2O6 [M + H]+ C37H41N2O6+ IIQSJHUEZBTSAT InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 Limacine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 6.100 163130208;163130209;163130210;5317313;5458555;7656034;73481;100257;321937;11902300;11911288 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208359 CNP0445387 CNP0449732);HMDB:(HMDB0242612);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(100257 5458555 73481 321937 7656034);CHEBI:(132893);SUPERNATURAL:(SN0146669);MESH:(73481 100257 321937 5458555 7656034);PUBCHEM:(163130208 163130209 163130210 5317313 5458555 7656034 73481 100257 321937 11902300 11911288);DSSTox:(DTXSID40893498 DTXSID90955479);LOTUS:(Q72478063 Q15410976 Q104402141 Q104403741 Q104390670);PUBMED:(null);KNAPSACK:(IIQSJHUEZBTSAT-UHFFFAOYSA-N) 137798615166 609.297 703 11.724 731132883250462726 731117928362966354 9147 +1 1 0.051 0.051 -183.340 1.000 1.000 107.617 C12H13O3 [M + H]+ C12H14O3+ AYCDLUFDILYXCN InChI=1S/C12H13O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-8H,3H2,1-2H3 CCOC(=C=CC1=CC=C(C=C1)OC)[O] 2.100 100966896 PUBCHEM:(100966896) 2 206.094 703 11.724 731132862820007729 731117928400715094 9148 +1 1 0.028 0.028 -396.626 1.000 1.000 143.609 C28H31N3O8 [M + K]+ C28H31KN3O8+ KOHPLTGVBZMVDW InChI=1S/C28H31N3O8/c1-11-22(33)15-7-14-10-31-17(21(30(14)4)20(15)25(36)27(11)39-6)8-16-19(18(31)9-29-28(37)13(3)32)24(35)26(38-5)12(2)23(16)34/h14,17-18,21H,7-10H2,1-6H3,(H,29,37) Saframycin B CC1=C(C(=O)C2=C(C1=O)CC3CN4C(C2N3C)CC5=C(C4CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)OC -0.100 9937033;50918908;14009665;14009666;156588170;171748 COCONUT:(CNP0246607);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0190985);MESH:(171748);PUBCHEM:(9937033 50918908 14009665 14009666 156588170 171748);DSSTox:(DTXSID40984577);LOTUS:(Q82971851);PUBMED:(null);KNAPSACK:(KOHPLTGVBZMVDW-UHFFFAOYSA-N) 137777643606 576.174 703 11.724 731133600392566081 731117928442658138 9149 +1 1 0.033 0.033 -383.864 0.807 0.804 79.193 C26H32Cl2O6 [M + Na]+ C26H32Cl2NaO6+ WDLIKJQSDJDSIK InChI=1S/C26H32Cl2O6/c1-12-15(29)9-13-19(20(12)30)21(31)14-10-18(28)24(4,5)34-26(14,22(13)32)11-16-23(2,3)17(27)7-8-25(16,6)33/h9-10,16-18,29-30,33H,7-8,11H2,1-6H3 Napyradiomycin CC1=C(C=C2C(=C1O)C(=O)C3=CC(C(OC3(C2=O)CC4C(C(CCC4(C)O)Cl)(C)C)(C)C)Cl)O 5.000 163034977;101740204;11466382;72972432 COCONUT:(CNP0314421);SUPERNATURAL:(SN0407322);PUBCHEM:(163034977 101740204 11466382 72972432);LOTUS:(Q105302497);PUBMED 271581250 533.147 703 11.725 731133167003518679 731117928518155614 9150 +1 2 0.002 0.002 -473.478 0.027 0.065 92.359 C18H31N3O8 [M + H]+ C18H32N3O8+ QUMYJRDBNJOKTM InChI=1S/C18H31N3O8/c1-4-6-21(7-5-2)18(27)29-15(12(24)9-22)16-14(20-10(3)23)11(19)8-13(28-16)17(25)26/h8,11-12,14-16,22,24H,4-7,9,19H2,1-3H3,(H,20,23)(H,25,26) (4S)-4alpha-Amino-5beta-(acetylamino)-6alpha-[(1R,2R)-1-[(dipropylcarbamoyl)oxy]-2,3-dihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxylic acid CCCN(CCC)C(=O)OC(C1C(C(C=C(O1)C(=O)O)N)NC(=O)C)C(CO)O -3.200 10740676 PUBCHEM:(10740676) 2 418.221 703 11.725 731132877479100307 731117928560098658 9152 +1 1 0.213 0.213 -341.850 1.000 1.000 153.540 C22H31NO4 [M + Na]+ C22H31NNaO4+ BMSQLJBLCBYBST InChI=1S/C22H31NO4/c1-16(2)27-19-9-7-17(14-20(19)26-3)8-10-21(24)23-13-12-22(25)11-5-4-6-18(22)15-23/h7-10,14,16,18,25H,4-6,11-13,15H2,1-3H3 1-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-[3-methoxy-4-(propan-2-yloxy)phenyl]prop-2-en-1-one CC(C)OC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC 3.500 4366651;163054118;7091268;124308831;124357507;6081439;71964071;11875684 COCONUT:(CNP0339284);SUPERNATURAL:(SN0029744);PUBCHEM:(4366651 163054118 7091268 124308831 124357507 6081439 71964071 11875684) 3145730 396.215 703 11.725 731132927940772329 731117928597847398 9153 +1 2 0.028 0.028 -337.478 0.098 0.093 61.304 C32H42N6O9 [M + Na]+ C32H42N6NaO9+ NARUKCDDLJCIHE InChI=1S/C32H42N6O9/c1-19(12-13-39)27-32(47)36-23(15-21-10-6-3-7-11-21)29(44)35-22(14-20-8-4-2-5-9-20)30(45)37-24(17-40)28(43)33-16-26(42)34-25(18-41)31(46)38-27/h2-11,19,22-25,27,39-41H,12-18H2,1H3,(H,33,43)(H,34,42)(H,35,44)(H,36,47)(H,37,45)(H,38,46) 6,9-dibenzyl-12-(4-hydroxybutan-2-yl)-3,15-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone CC(CCO)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CO)CO)CC2=CC=CC=C2)CC3=CC=CC=C3 0.400 163195095;101682233;162910158;162910159;162910160 COCONUT:(CNP0178930);SUPERNATURAL:(SN0240390);PUBCHEM:(163195095 101682233 162910158 162910159 162910160);LOTUS:(Q105176503 Q105176500 Q105176501) 271581186 677.290 703 11.725 731133131796530722 731117928639790442 9154 +1 1 0.548 0.743 -127.099 1.000 0.500 187.109 C20H20O4 [M + H]+ C20H21O4+ FMRNCDXSOOJISX InChI=1S/C20H20O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-11,21H,1-4H3 2-methoxy-4-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]phenol CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC(=C(C=C3)O)OC 4.900 10314175;71437692 COCONUT:(CNP0172594);SUPERNATURAL:(SN0089819);PUBCHEM:(10314175 71437692);LOTUS:(Q104997997 Q104997998);PUBMED:(null) 271581250 325.144 703 11.725 731132893220323436 731117928690122094 9155 +1 1 0.204 0.204 -330.466 1.000 1.000 136.324 C22H31NO4 [M + H]+ C22H32NO4+ BMSQLJBLCBYBST InChI=1S/C22H31NO4/c1-16(2)27-19-9-7-17(14-20(19)26-3)8-10-21(24)23-13-12-22(25)11-5-4-6-18(22)15-23/h7-10,14,16,18,25H,4-6,11-13,15H2,1-3H3 1-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-[3-methoxy-4-(propan-2-yloxy)phenyl]prop-2-en-1-one CC(C)OC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC 3.500 4366651;163054118;7091268;124308831;124357507;6081439;71964071;11875684 COCONUT:(CNP0339284);SUPERNATURAL:(SN0029744);PUBCHEM:(4366651 163054118 7091268 124308831 124357507 6081439 71964071 11875684) 3145730 374.233 704 11.726 731132910748320052 731117928774008182 9157 +1 1 0.013 0.013 -401.408 1.000 1.000 132.444 C19H29N7O5 [M + H]+ C19H30N7O5+ KUKWMQLFBQKZLK InChI=1S/C19H29N7O5/c1-19(2,20)17(28)22-15(13-30-12-14-6-4-3-5-7-14)16-23-24-25-26(16)9-11-31-18(29)21-8-10-27/h3-7,15,27H,8-13,20H2,1-2H3,(H,21,29)(H,22,28) 2-{5-[(1S)-1-(2-amino-2-methylpropanamido)-2-(benzyloxy)ethyl]-1H-1,2,3,4-tetrazol-1-yl}ethyl N-(2-hydroxyethyl)carbamate CC(C)(C(=O)NC(COCC1=CC=CC=C1)C2=NN=NN2CCOC(=O)NCCO)N -1.300 23730225 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23730225);PUBMED:(null) 16777282 436.231 704 11.726 731132941198967346 731117928727870834 9156 +1 2 0.031 0.042 -301.508 0.028 0.495 59.975 C11H21N3O3 [M + Na]+ C11H21N3NaO3+ KMBRLTGPGNMNIY InChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)14-6-4-8(5-7-14)9(12)13-16/h8,16H,4-7H2,1-3H3,(H2,12,13) Tert-butyl 4-[amino(hydroxyimino)methyl]-1-piperidinecarboxylate CC(C)(C)OC(=O)N1CCC(CC1)C(=NO)N 0.700 21937254;59404825;54001703 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(21937254 59404825 54001703) 67108866 266.147 704 11.726 731132881065230306 731117928853699962 9158 +1 1 0.084 0.084 -124.701 1.000 1.000 128.653 C12H14O3 [M + H]+ C12H15O3+ UHVYEJGZNOABMA InChI=1S/C12H14O3/c1-8(2)10-6-11(14-3)9(7-13)5-12(10)15-4/h5-7H,1H2,2-4H3 2,5-dimethoxy-4-(prop-1-en-2-yl)benzaldehyde CC(=C)C1=C(C=C(C(=C1)OC)C=O)OC 2.700 14485986 COCONUT:(CNP0116438);TeroMol:(TKC019215);SUPERNATURAL:(SN0370880);PUBCHEM:(14485986) 11534338 207.102 704 11.726 731132943656829501 731117928925003134 9160 +1 1 0.279 0.279 -267.577 0.617 0.124 57.600 C20H27ClO7 [M + K]+ C20H27ClKO7+ OCUHEAOGAXYWSA InChI=1S/C20H27ClO7/c1-11(2)5-16(23)26-8-13-9-27-19(28-17(24)6-12(3)4)18-14(13)7-15(22)20(18,25)10-21/h7,9,11-12,18-19,25H,5-6,8,10H2,1-4H3 CC(C)CC(=O)OCC1=COC(C2C1=CC(=O)C2(CCl)O)OC(=O)CC(C)C 2.827 TeroMol:(TKC023109) 8388608 453.109 704 11.726 731132902024167634 731117929004694918 9163 +1 3 0.022 0.022 -327.430 0.016 0.446 56.635 C20H23N5O5 [M + CH2O2 + H]+ C21H26N5O7+ FRHVWPRTSRQKDF InChI=1S/C20H23N5O5/c1-5-30-20-13(10-21)14(22)8-18(25-20)24-19(27)7-12-6-17(29-4)15(23-11(2)26)9-16(12)28-3/h6,8-9H,5,7H2,1-4H3,(H,23,26)(H3,22,24,25,27) N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-acetamido-2,5-dimethoxyphenyl)acetamide CCOC1=C(C(=CC(=N1)NC(=O)CC2=CC(=C(C=C2OC)NC(=O)C)OC)N)C#N 1.300 11647280;49829632 PUBCHEMANNOTATIONBIO;PUBCHEM:(11647280 49829632);PUBMED 16777282 460.182 704 11.726 731132938929848865 731117928966946178 9162 +1 1 0.756 0.756 -48.210 1.000 1.000 219.541 C14H20O3 [M + H]+ C14H21O3+ DGAJVJPNOHYVEU InChI=1S/C14H20O3/c1-10(2)6-7-11-8-12(15-3)14(17-5)13(9-11)16-4/h6,8-9H,7H2,1-5H3 1,2,3-Trimethoxy-5-prenylbenzene CC(=CCC1=CC(=C(C(=C1)OC)OC)OC)C 3.590 11096602 PUBCHEM:(11096602) 2 237.149 704 11.727 731132887285383230 731117929042443658 9164 +1 1 0.003 0.003 -187.791 1.000 0.496 176.541 C12H15O4 [M + H]+ C12H16O4+ FCLXREBMHUFQFT InChI=1S/C12H15O4/c1-4-7-10(12(14)16-6-3)8-9-11(13)15-5-2/h4,7-8H,1,5-6H2,2-3H3 CCOC(=C=CC(=CC=C)C(=O)OCC)[O] 1.900 101724983 PUBCHEM:(101724983) 2 224.105 704 11.727 731132906327523604 731117929084386702 9165 +1 1 0.198 0.198 -134.725 1.000 1.000 97.069 C14H15O2 [M + H]+ C14H16O2+ LFKKMKDFDRZFJI InChI=1S/C14H15O2/c1-9-5-11-6-10(2)8-13(16-4)14(11)12(7-9)15-3/h5,7-8H,1-4H3 CC1=CC2=C=C(C=C([C]2C(=C1)OC)OC)C 1.300 102435809 PUBCHEM:(102435809) 2 216.115 704 11.727 731132896840007828 731117929122135442 9166 +1 1 0.041 0.041 -351.088 1.000 1.000 122.376 C26H39NO7 [M + H]+ C26H40NO7+ XCIQHZBXKGBSDF InChI=1S/C26H39NO7/c1-30-22-15-21(16-23(31-2)24(22)32-3)26(29)33-14-8-13-27-12-7-9-19(17-27)18-34-25(28)20-10-5-4-6-11-20/h15-16,19-20H,4-14,17-18H2,1-3H3 3-[3-(Cyclohexanecarbonyloxymethyl)piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCC(C2)COC(=O)C3CCCCC3 4.800 110185205 PUBCHEM:(110185205) 2 478.280 704 11.728 731132897737588905 731117929164078486 9167 +1 1 0.051 0.051 -153.776 1.000 1.000 37.112 C13H16O3 [M + H]+ C13H17O3+ XBHWDGYEPSOCOH InChI=1S/C13H16O3/c1-8(2)13(16)7-11-6-10(9(3)14)4-5-12(11)15/h4-6,15-16H,7H2,1-3H3 1-[4-hydroxy-3-(2-hydroxy-3-methylbut-2-en-1-yl)phenyl]ethan-1-one CC(=C(CC1=C(C=CC(=C1)C(=O)C)O)O)C 2.600 163097524 COCONUT:(CNP0418635);SUPERNATURAL:(SN0425538);PUBCHEM:(163097524) 3145730 221.117 704 11.728 731132944202089032 731117929201827226 9168 +1 1 0.031 0.031 -136.762 1.000 0.965 230.452 C13H12O3 [M + H]+ C13H13O3+ QBZHMYUXUVZDQT InChI=1S/C13H12O3/c1-2-3-5-9-8-11-10(13(15)16-9)6-4-7-12(11)14/h3-8,14H,2H2,1H3 Artemidinol CCC=CC1=CC2=C(C=CC=C2O)C(=O)O1 3.000 23264915;131751065;71438968 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0188366);HMDB:(HMDB0030647);CHEBI:(174091);SUPERNATURAL:(SN0301248);PUBCHEM:(23264915 131751065 71438968);DSSTox:(DTXSID401223415);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QBZHMYUXUVZDQT-UHFFFAOYSA-N) 137492430970 217.086 704 11.728 731132886563962931 731117929281519010 9170 +1 1 0.786 0.904 -61.919 1.000 1.000 284.754 C12H16O3 [M + H]+ C12H17O3+ RKFAZBXYICVSKP InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 A-Asarone CC=CC1=CC(=C(C=C1OC)OC)OC 2.792 5281758;636822;17903 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0031469 HMDB0246912);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(636822 5281758 17903);SUPERNATURAL:(SN0327662);HSDB:(2883-98-9);MESH:(17903 636822 5281758);FooDB:(FDB008006);PUBCHEM:(5281758 636822 17903);COCONUT:(CNP0204500);NORMAN:(NS00018012 NS00076210);CHEBI:(10353 68146 78308 78309);KEGG:(C10430 C17846);DSSTox:(DTXSID00871878 DTXSID20197784 DTXSID601020057);LOTUS:(Q105238396 Q27089385 Q419658);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(RKFAZBXYICVSKP-UHFFFAOYSA-N) 138503521150 209.118 704 11.728 731132911184527678 731117929239575966 9169 +1 1 0.057 0.057 -303.028 1.000 1.000 82.905 C14H19FN2O2 [M + H]+ C14H20FN2O2+ MVCJNDCAFVQUMU InChI=1S/C14H19FN2O2/c1-2-11-3-4-12(15)13(9-11)16-14(18)10-17-5-7-19-8-6-17/h3-4,9H,2,5-8,10H2,1H3,(H,16,18) 4-Morpholineacetanilide, 5'-ethyl-2'-fluoro- CCC1=CC(=C(C=C1)F)NC(=O)CN2CCOCC2 1.700 198854 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(198854);DSSTox:(DTXSID00188276) 137506062338 267.149 704 11.728 731132929433944564 731117929352822182 9171 +1 3 0.027 0.027 -321.242 0.095 0.049 1.910 C23H27F3N4O [M + K]+ C23H27F3KN4O+ SMJCAASNPAKOIB InChI=1S/C23H27F3N4O/c1-22(2,3)11-10-15-12-17(23(24,25)26)9-8-16(15)13-27-21(31)29-19-6-5-7-20-18(19)14-28-30(20)4/h5-9,12,14H,10-11,13H2,1-4H3,(H2,27,29,31) Urea, N-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-N'-(1-methyl-1H-indazol-4-yl)- CC(C)(C)CCC1=C(C=CC(=C1)C(F)(F)F)CNC(=O)NC2=C3C=NN(C3=CC=C2)C 5.500 46890602 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(46890602);MESH:(46890602);PUBCHEM:(46890602);DSSTox:(DTXSID80143545);PUBMED:(null) 137459925062 471.178 704 11.729 731132901038506168 731117929390570922 9173 +1 1 -Infinity -Infinity -426.242 1.000 0.999 133.388 C19H19O6 [M + H]+ C19H20O6+ LSMJTYNRIJAWQE InChI=1S/C19H19O6/c1-22-16-7-5-12(9-18(16)24-3)14(20)11-15(21)13-6-8-17(23-2)19(10-13)25-4/h5-11H,1-4H3 COC1=C(C=C(C=C1)C(=O)[CH]C(=O)C2=CC(=C(C=C2)OC)OC)OC 3.000 59695574 PUBCHEM:(59695574) 2 344.126 704 11.729 731132925768122841 731117929432513966 9174 +1 1 0.075 0.075 -139.725 1.000 1.000 138.456 C13H12O2 [M + H]+ C13H13O2+ RSBOFKOICCVYNF InChI=1S/C13H12O2/c1-9(14)10-7-8-13(15-2)12-6-4-3-5-11(10)12/h3-8H,1-2H3 1-(4-Methoxy-1-naphthyl)ethanone CC(=O)C1=CC=C(C2=CC=CC=C21)OC 2.800 249921 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0245676);BloodExposome:(249921);PUBCHEM:(249921);DSSTox:(DTXSID40290463) 137459925002 201.091 704 11.730 731132889902628961 731117929470262706 9175 +1 1 0.012 0.012 -212.805 0.912 0.908 78.926 C25H30N2O4 [M + K]+ C25H30KN2O4+ NTLZYSKXAWHABX InChI=1S/C25H30N2O4/c1-7-13-30-23-11-9-19(15-21(23)26-17(3)28)25(5,6)20-10-12-24(31-14-8-2)22(16-20)27-18(4)29/h7-12,15-16H,1-2,13-14H2,3-6H3,(H,26,28)(H,27,29) N-[5-[2-(3-acetamido-4-prop-2-enoxyphenyl)propan-2-yl]-2-prop-2-enoxyphenyl]acetamide CC(=O)NC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)OCC=C)NC(=O)C)OCC=C 4.300 146511660 PUBCHEM:(146511660) 2 461.183 704 11.732 731132902078693596 731117929549954490 9177 +1 1 0.051 0.051 -214.990 1.000 1.000 148.059 C14H15O3 [M + H]+ C14H16O3+ SGZANYRWHWNIJY InChI=1S/C14H15O3/c1-16-14(15)10-6-3-7-11-17-12-13-8-4-2-5-9-13/h2-5,8-9H,7,11-12H2,1H3 COC(=C=C=CCCOCC1=CC=CC=C1)[O] 1.400 101371343 PUBCHEM:(101371343) 2 232.110 704 11.732 731132906507878686 731117929512205750 9176 +1 1 0.749 0.749 -88.673 1.000 1.000 32.237 C21H37N [M]+ C21H38N+ CYDRXTMLKJDRQH InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 [Dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dodecyl-dimethylazanium CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 7.400 71753021;8754;130421752;46780740 NORMAN:(NS00001938 NS00075628 NS00080681);TeroMol:(TKC095506);BloodExposome:(8753 23705 8754);METACYC:(CPD-20900);CHEBI:(135611 167207 167208);SUPERNATURAL:(SN0058753);MESH:(8754);PUBCHEM:(71753021 8754 130421752 46780740);DSSTox:(DTXSID00825098 DTXSID2040787 DTXSID4048698 DTXSID6028492 DTXSID60872947 DTXSID7047984);GNPS:(CCMSLIB00003136025 CCMSLIB00003135025);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137486407782 304.301 704 11.732 731132925923312101 731117929591897534 9178 +1 1 0.050 0.050 -164.651 1.000 0.333 92.732 C15H18O3 [M + H]+ C15H19O3+ RBVBEULSUHQTPE InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3 2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C=O 2.100 101725255;101725257;10444599;11357032;72815083 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0395213);HMDB:(HMDB0038547);TeroMol:(TKC037923);SUPERNATURAL:(SN0321146);MESH:(11357032);FooDB:(FDB017933);PUBCHEM:(101725255 101725257 10444599 11357032 72815083);LOTUS:(Q105233365);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 867172430 247.133 704 11.732 731132912472179028 731117930766302666 9181 +1 1 0.946 0.946 -35.263 1.000 1.000 96.395 C24H32O7 [M - H2O + H]+ C24H31O6+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 415.212 704 11.732 731133168882566894 731117930720165318 9180 +1 1 0.955 0.955 -20.702 1.000 1.000 186.260 C24H32O7 [M + H]+ C24H33O7+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 433.223 704 11.732 731132904658190600 731117930812440014 9182 +1 1 0.940 0.940 -24.271 1.000 1.000 165.109 C24H32O7 [M + H3N + H]+ C24H36NO7+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 450.249 704 11.733 731132959796511371 731117930854383058 9183 +1 1 0.344 0.344 -117.673 1.000 0.500 216.185 C15H20O4 [M + H]+ C15H21O4+ NTIKIEZRJYCNNI InChI=1S/C15H20O4/c1-6-8-19-12(7-2)11-9-13(16-3)15(18-5)14(10-11)17-4/h1,9-10,12H,7-8H2,2-5H3 1,2,3-Trimethoxy-5-(1-prop-2-ynoxypropyl)benzene CCC(C1=CC(=C(C(=C1)OC)OC)OC)OCC#C 2.500 121342038 PUBCHEM:(121342038) 2 265.143 704 11.733 731132901042700479 731117930896326102 9184 +1 2 0.061 0.061 -151.493 0.026 0.064 19.704 C10H14NO4P [M + H]+ C10H15NO4P+ WJYZLHFBKNWWDZ InChI=1S/C10H14NO4P/c1-16(13,14)8-11-10(12)15-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)(H,13,14) Benzyloxycarbonylaminomethyl-methyl-phosphinic acid CP(=O)(CNC(=O)OCC1=CC=CC=C1)O 0.200 13101397 PUBCHEMANNOTATIONBIO;PUBCHEM:(13101397);PUBMED 16777282 244.074 704 11.734 731132911742370122 731117930938269146 9185 +1 3 0.037 0.037 -478.059 0.072 0.294 10.026 C27H29NO8 [M + K]+ C27H29KNO8+ GYEZJHPMOFEGJG InChI=1S/C27H29NO8/c1-33-22-10-18(11-23(34-2)26(22)32)20(13-24(30)35-3)27-25(31)21(29)12-19(36-27)15-28-9-8-16-6-4-5-7-17(16)14-28/h4-7,10-12,20,31-32H,8-9,13-15H2,1-3H3 methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-{3-hydroxy-4-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-2-yl}propanoate COC1=CC(=CC(=C1O)OC)C(CC(=O)OC)C2=C(C(=O)C=C(O2)CN3CCC4=CC=CC=C4C3)O 2.500 129895338;125428985;125428986 COCONUT:(CNP0411955);SUPERNATURAL:(SN0118513);PUBCHEM:(129895338 125428985 125428986) 3145730 534.150 704 11.734 731132974069727945 731117930971823582 9186 +1 1 0.113 0.113 -211.123 1.000 1.000 217.092 C27H22O6 [M + H]+ C27H23O6+ QZALDLPMRCUMQO InChI=1S/C27H22O6/c1-4-18-5-7-19(8-6-18)16-31-22-13-14-23-24(15-22)32-17(2)26(25(23)28)33-21-11-9-20(10-12-21)27(29)30-3/h4-15H,1,16H2,2-3H3 methyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC3=CC=C(C=C3)C=C)OC4=CC=C(C=C4)C(=O)OC 5.800 1754929 COCONUT:(CNP0380513);SUPERNATURAL:(SN0319028);PUBCHEM:(1754929) 3145730 443.149 704 11.736 731133011206095762 731117931009572322 9187 +1 7 0.085 0.085 -183.295 0.033 0.057 17.881 C20H36N8O4 [M + K]+ C20H36KN8O4+ SCRCUWPMDRPUKB InChI=1S/C20H36N8O4/c1-3-5-21-17-15-16(24-19(25-17)27(7-11-29)8-12-30)18(22-6-4-2)26-20(23-15)28(9-13-31)10-14-32/h29-32H,3-14H2,1-2H3,(H,21,24,25)(H,22,23,26) 2-({6-[Bis(2-hydroxyethyl)amino]-4,8-bis(propylamino)pyrimido[5,4-d][1,3]diazin-2-yl}(2-hydroxyethyl)amino)ethan-1-ol CCCNC1=NC(=NC2=C1N=C(N=C2NCCC)N(CCO)CCO)N(CCO)CCO 0.500 16757477 PUBCHEMANNOTATIONBIO;PUBCHEM:(16757477);PUBMED 16777282 491.247 704 11.736 731132903634780417 731117931047321062 9188 +1 1 0.039 0.039 -418.364 0.999 0.947 75.674 C26H37NO7 [M + H]+ C26H38NO7+ IKRHUEZVUOIRSJ InChI=1S/C26H37NO7/c1-6-13-27(14-7-8-15-28)18(2)24(19-9-11-21(29)12-10-19)34-26(30)20-16-22(31-3)25(33-5)23(17-20)32-4/h9-12,16-18,24,28-29H,6-8,13-15H2,1-5H3 2-[(4-Hydroxybutyl)(propyl)amino]-1-(4-hydroxyphenyl)propyl 3,4,5-trimethoxybenzoate CCCN(CCCCO)C(C)C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC 4.300 51541 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(51541);DSSTox:(DTXSID20992776) 137506062338 476.265 704 11.736 731133020211266498 731117931089264106 9189 +1 2 0.096 0.096 -114.099 0.038 0.347 23.611 C20H22N4O2S [M + Na]+ C20H22N4NaO2S+ VDNSGYZHPHENAR InChI=1S/C20H22N4O2S/c1-15-7-6-10-17(13-15)21-18(25)14-27-20-23-22-19(24(20)11-12-26-2)16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H,21,25) 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2CCOC)C3=CC=CC=C3 3.000 2643998 PUBCHEM:(2643998) 2 405.136 704 11.737 731132934139953672 731117931127012846 9190 +1 1 0.091 0.091 -157.350 1.000 0.500 242.017 C20H18O5 [M + H]+ C20H19O5+ TZJIZXMKZQKKLA InChI=1S/C20H18O5/c1-3-11-7-13-17(9-14(11)21)25-15(4-2)19(20(13)22)12-5-6-16-18(8-12)24-10-23-16/h5-9,21H,3-4,10H2,1-2H3 3-(2H-1,3-benzodioxol-5-yl)-2,6-diethyl-7-hydroxy-4H-chromen-4-one CCC1=CC2=C(C=C1O)OC(=C(C2=O)C3=CC4=C(C=C3)OCO4)CC 4.200 5413050 COCONUT:(CNP0277019);SUPERNATURAL:(SN0364230);PUBCHEM:(5413050) 3145730 339.123 704 11.737 731132949025538643 731117931210898934 9192 +1 2 0.029 0.029 -644.961 0.094 0.228 89.095 C23H34FN3O5 [M + H]+ C23H35FN3O5+ FIHCZDYVYPYMNO InChI=1S/C23H34FN3O5/c1-3-15(4-2)23(31)25-14-19-22(30)21(29)18(32-19)13-20(28)27-11-9-26(10-12-27)17-7-5-16(24)6-8-17/h5-8,15,18-19,21-22,29-30H,3-4,9-14H2,1-2H3,(H,25,31) 2-ethyl-N-[(5-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydroxyoxolan-2-yl)methyl]butanamide CCC(CC)C(=O)NCC1C(C(C(O1)CC(=O)N2CCN(CC2)C3=CC=C(C=C3)F)O)O 1.500 74735227;162842989;40778186 COCONUT:(CNP0103556);SUPERNATURAL:(SN0086495);PUBCHEM:(74735227 162842989 40778186);PUBMED:(null) 3145794 452.255 704 11.738 731132914045043061 731117931248647674 9193 +1 1 0.342 0.342 -106.526 1.000 0.333 248.983 C13H14O4 [M + H]+ C13H15O4+ GCYOSVGQZCADOK InChI=1S/C13H14O4/c1-13(2)5-4-8-6-9(14-3)11-12(10(8)17-13)16-7-15-11/h4-6H,7H2,1-3H3 4-methoxy-8,8-dimethyl-2H,8H-[1,3]dioxolo[4,5-h]chromene CC1(C=CC2=CC(=C3C(=C2O1)OCO3)OC)C 2.600 11564904 COCONUT:(CNP0127323);SUPERNATURAL:(SN0102348);PUBCHEM:(11564904);LOTUS:(Q105006570) 271581186 235.097 704 11.738 731132916880392600 731117931345116674 9195 +1 1 0.511 0.511 -159.279 1.000 0.500 209.198 C22H24O6 [M + H]+ C22H25O6+ NURXSAWWSQDCDU InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3 12-methyl-8-(prop-2-en-1-yl)-11-(3,4,5-trimethoxyphenyl)-3,5,10-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-triene CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 4.600 162819450;122177529 COCONUT:(CNP0078794);SUPERNATURAL:(SN0255754);PUBCHEM:(162819450 122177529);LOTUS:(Q110178624);PUBMED:(null) 271581250 385.165 704 11.738 731132925457744330 731117931504500238 9198 +1 1 0.196 0.196 -170.613 1.000 1.000 284.788 C23H24O7 [M + H]+ C23H25O7+ OBBSIWIJORZOST InChI=1S/C23H24O7/c1-25-18-11-15(12-19(26-2)22(18)29-5)7-9-17(24)10-8-16-13-20(27-3)23(30-6)21(14-16)28-4/h11-14,17,24H,1-6H3 1,5-Bis(3,4,5-trimethoxyphenyl)penta-1,4-diyn-3-ol COC1=CC(=CC(=C1OC)OC)C#CC(C#CC2=CC(=C(C(=C2)OC)OC)OC)O 3.300 135086056 PUBCHEM:(135086056) 2 413.160 704 11.738 731132950602596963 731117931550637586 9199 +1 1 0.128 0.128 -199.203 1.000 0.500 258.579 C21H22O6 [M + H]+ C21H23O6+ AWOGQCSIVCQXBT InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3 Kobusin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC 2.800 101066121;124932703;124932704;144314604;53393585;5317318;5320622;137705003;162875204;156599162;92417132;12697524;11210905;11440121;92966415;92966437;10926754;129290;182278;138107453;24728720 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038236);BloodExposome:(10926754);SUPERNATURAL:(SN0017305);MESH:(129290 182278 5320622 10926754 24728720 92417132);FooDB:(FDB017481);PUBCHEM:(101066121 124932703 124932704 144314604 53393585 5317318 5320622 137705003 162875204 156599162 92417132 12697524 11210905 11440121 92966415 92966437 10926754 129290 182278 138107453 24728720);COCONUT:(CNP0140264);CHEBI:(80822 133905 175764);KEGG:(C16957 C17844);DSSTox:(DTXSID00189723 DTXSID50987817 DTXSID901317922);LOTUS:(Q104398830 Q104392565 Q104920171 Q104920166 Q27149865 Q104920162 Q103815905 Q104920159 Q83061925);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(AWOGQCSIVCQXBT-UHFFFAOYSA-N) 138301931902 371.149 704 11.738 731132953744130682 731117931454168586 9197 +1 1 0.124 0.124 -185.199 1.000 1.000 91.560 C24H28O8 [M + Na]+ C24H28NaO8+ UDMGAFIGOTWFTR InChI=1S/C24H28O8/c1-26-16-7-12(8-17(27-2)22(16)29-4)19-14-10-32-11-15(14)21(25)13-9-18(28-3)23(30-5)24(31-6)20(13)19/h7-9,14-15,19H,10-11H2,1-6H3 Aglacin D COC1=CC(=CC(=C1OC)OC)C2C3COCC3C(=O)C4=CC(=C(C(=C24)OC)OC)OC 2.900 163047143;85115998;10343414 COCONUT:(CNP0329600);SUPERNATURAL:(SN0367504);PUBCHEM:(163047143 85115998 10343414);LOTUS:(Q105270416);PUBMED:(null);KNAPSACK:(UDMGAFIGOTWFTR-UHFFFAOYSA-N) 271581266 467.168 704 11.738 731132993212531469 731117931592580630 9200 +1 1 0.376 0.376 -166.695 1.000 0.333 270.415 C21H20O5 [M + H]+ C21H21O5+ VRUOJVYGQJBYHI InChI=1S/C21H21O5/c1-22-18-10-8-14(12-20(18)24-3)16-6-5-7-17(26-16)15-9-11-19(23-2)21(13-15)25-4/h5-13H,1-4H3/q+1 2,6-Bis(3,4-dimethoxyphenyl)pyrylium COC1=C(C=C(C=C1)C2=[O+]C(=CC=C2)C3=CC(=C(C=C3)OC)OC)OC 5.363 134909649 PUBCHEM:(134909649) 2 353.139 704 11.738 731133043984581719 731117931399642630 9196 +1 2 0.041 0.041 -356.781 0.174 0.034 44.020 C27H26ClN3O6 [M + K]+ C27H26ClKN3O6+ KWKHDFKBNRNPFK InChI=1S/C27H26ClN3O6/c1-3-14-36-20-11-9-19(10-12-20)26(33)29-17-25(32)31-30-16-18-8-13-23(24(15-18)35-2)37-27(34)21-6-4-5-7-22(21)28/h4-13,15-16H,3,14,17H2,1-2H3,(H,29,33)(H,31,32) 2-Meo-4-(2-(((4-propoxybenzoyl)amino)AC)carbohydrazonoyl)phenyl 2-chlorobenzoate CCCOC1=CC=C(C=C1)C(=O)NCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3Cl)OC 5.100 9620585;5825263;3434709 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(9620585 5825263 3434709) 67108866 562.114 704 11.738 731132977630692062 731117931634523674 9201 +1 4 0.117 0.221 -181.250 0.095 0.292 108.071 C16H26N2O10 [M + C2H3N + H]+ C18H30N3O10+ UVQRTGABPMLDOA InChI=1S/C16H26N2O10/c1-5(20)17-9-12(23)11(22)7(3-19)26-16(9)28-14-8-4-25-15(27-8)10(13(14)24)18-6(2)21/h7-16,19,22-24H,3-4H2,1-2H3,(H,17,20)(H,18,21) N-[(1r,2s,3r,4r,5r)-2-[(2s,3r,4r,5s,6r)-3-Acetamido-6-(Hydroxymethyl)-4,5-Bis(Oxidanyl)oxan-2-Yl]oxy-3-Oxidanyl-6,8-Dioxabicyclo[3.2.1]octan-4-Yl]ethanamide CC(=O)NC1C(C(C2COC1O2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O -3.700 91810428 PUBCHEMANNOTATIONBIO;PUBCHEM:(91810428) 16777218 448.195 704 11.739 731132994923807525 731117931680661022 9202 +1 1 0.512 0.512 -75.465 1.000 0.500 270.648 C13H16O5 [M + H]+ C13H17O5+ FZDHQWVHJBIJBU InChI=1S/C13H16O5/c1-7(14)11-9(16-3)6-10(17-4)12(8(2)15)13(11)18-5/h6H,1-5H3 2,4-Diacetylphloroglucinol trimethyl ether CC(=O)C1=C(C(=C(C=C1OC)OC)C(=O)C)OC 1.200 73333011 PUBCHEM:(73333011) 2 253.107 704 11.740 731132970181608121 731117931730992674 9203 +1 1 0.414 0.414 -149.493 1.000 1.000 214.747 C24H28O8 [M + H]+ C24H29O8+ UAIQSOUBJVWGJF InChI=1S/C24H28O8/c1-7-8-16-9-18(26-4)24(19(10-16)27-5)31-14(2)22(32-15(3)25)17-11-20(28-6)23-21(12-17)29-13-30-23/h7,9-12,14,22H,1,8,13H2,2-6H3 [(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(7-methoxy-1,3-benzodioxol-5-yl)propyl] acetate CC(C(C1=CC2=C(C(=C1)OC)OCO2)OC(=O)C)OC3=C(C=C(C=C3OC)CC=C)OC 4.500 155544721 PUBCHEM:(155544721);PUBMED:(null) 66 445.186 704 11.740 731132982693217001 731117931777130022 9204 +1 1 0.284 0.284 -102.598 1.000 0.333 207.318 C20H16O4 [M + H]+ C20H17O4+ NYQYXBLZRVXDMH InChI=1S/C20H16O4/c1-11-5-14-7-18-19(24-10-23-18)8-15(14)20(12(11)2)13-3-4-16-17(6-13)22-9-21-16/h3-8H,9-10H2,1-2H3 5-Benzo[1,3]dioxol-5-yl-6,7-dimethyl-naphtho[2,3-d][1,3]dioxole CC1=CC2=CC3=C(C=C2C(=C1C)C4=CC5=C(C=C4)OCO5)OCO3 5.200 15558820 PUBCHEM:(15558820) 2 321.113 704 11.740 731132998732235610 731117931861016110 9206 +1 1 0.027 0.027 -461.712 0.912 0.910 20.399 C20H24F4N4O3 [M + K]+ C20H24F4KN4O3+ WEZFJPKJUIGDPS InChI=1S/C20H24F4N4O3/c1-14-12-25-19(30)28(18(14)29)6-2-5-26-7-9-27(10-8-26)16-4-3-15(21)11-17(16)31-13-20(22,23)24/h3-4,11-12H,2,5-10,13H2,1H3,(H,25,30) 3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=C(C=C(C=C3)F)OCC(F)(F)F 2.800 9872515 PUBCHEMANNOTATIONBIO:(null);MESH:(9872515);PUBCHEM:(9872515);PUBMED:(null) 16777286 483.142 704 11.740 731133003807343481 731117931898764850 9207 +1 1 0.560 0.560 -136.487 1.000 0.333 172.025 C24H28O8 [M + H3N + H]+ C24H32NO8+ VWDHPSSXYGZTMS InChI=1S/C24H28O8/c1-13(25)31-24-21-16(22(32-24)14-6-8-17(26-2)19(10-14)28-4)12-30-23(21)15-7-9-18(27-3)20(11-15)29-5/h6-11,16,21-24H,12H2,1-5H3 3,6-bis(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl acetate CC(=O)OC1C2C(COC2C3=CC(=C(C=C3)OC)OC)C(O1)C4=CC(=C(C=C4)OC)OC 3.000 21579237;73803957 COCONUT:(CNP0358184);SUPERNATURAL:(SN0401713);PUBCHEM:(21579237 73803957) 3145730 462.213 704 11.740 731133034455122951 731117931819073066 9205 +1 1 0.101 0.385 -198.316 0.591 0.688 5.676 C24H24O10 [M + H]+ C24H25O10+ KIUPQVRHLUTCHS InChI=1S/C24H24O10/c25-16-7-1-14(2-8-16)6-12-20(28)32-13-18-21(29)22(30)23(31)24(34-18)33-17-9-3-15(4-10-17)5-11-19(26)27/h1-12,18,21-25,29-31H,13H2,(H,26,27) 3-(4-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C=CC(=O)O)O)O)O)O 1.621 163001507;163001508;15071011;72744327 COCONUT:(CNP0275318);SUPERNATURAL:(SN0186789);PUBCHEM:(163001507 163001508 15071011 72744327);LOTUS:(Q105141687) 271581186 473.146 704 11.740 731132986002522868 731117932020399674 9209 +1 1 0.038 0.038 -406.624 1.000 1.000 132.367 C23H27FN2O6 [M + H]+ C23H28FN2O6+ OYRXKHQALXSGGX InChI=1S/C23H27FN2O6/c1-31-20-16-13(18-19(32-18)14(22(28)29)10-26(16)12-2-3-12)8-15(24)17(20)25-7-4-11(9-25)21(27)23(30)5-6-23/h8,10-12,18-19,21,27,30H,2-7,9H2,1H3,(H,28,29) 4-Cyclopropyl-7-fluoro-6-[3-[hydroxy-(1-hydroxycyclopropyl)methyl]pyrrolidin-1-yl]-5-methoxy-1a,8b-dihydrooxireno[2,3-d][1]benzazepine-2-carboxylic acid COC1=C2C(=CC(=C1N3CCC(C3)C(C4(CC4)O)O)F)C5C(O5)C(=CN2C6CC6)C(=O)O 1.000 148857734 PUBCHEM:(148857734) 2 447.192 704 11.740 731133079329981721 731117931944902198 9208 +1 1 -Infinity -Infinity -480.061 1.000 1.000 74.835 C23H25ClN2O10 [M + Na]+ C23H25ClN2NaO10+ NMZMSLBVHGDFJL InChI=1S/C23H25ClN2O10/c1-22(34)11-8(6(27)5-7(36-4)14(11)24)16(28)9-12(22)18(30)13-15(26(2)3)17(29)10(21(25)33)20(32)23(13,35)19(9)31/h5,12-13,15,18,27-28,30,32,34-35H,1-4H3,(H2,25,33) 7-Chloro-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-8-methoxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C(=C(C=C4O)OC)Cl)O)O)O)C(=O)N)N(C)C)O)O -0.100 162895308;162895309 COCONUT:(CNP0162671);SUPERNATURAL:(SN0427644);PUBCHEM:(162895308 162895309) 3145730 547.112 704 11.741 731133170799363861 731117932062342718 9211 +1 1 0.110 0.121 -418.796 1.000 1.000 111.551 C26H35NO8 [M + H]+ C26H36NO8+ YELKLSIRFNKMFQ InChI=1S/C26H35NO8/c1-14-21(28)22(29)23(30)26(34-14)35-16-8-6-15(7-9-16)12-19-18-13-20(31-3)25(33-5)24(32-4)17(18)10-11-27(19)2/h6-9,13-14,19,21-23,26,28-30H,10-12H2,1-5H3 2-methyl-6-{4-[(5,6,7-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}oxane-3,4,5-triol CC1C(C(C(C(O1)OC2=CC=C(C=C2)CC3C4=CC(=C(C(=C4CCN3C)OC)OC)OC)O)O)O 2.000 162894554;10458254;131877051;421848 COCONUT:(CNP0161846);SUPERNATURAL:(SN0448183);PUBCHEM:(162894554 10458254 131877051 421848);DSSTox:(DTXSID00329622);LOTUS:(Q105347295) 137710534658 490.244 704 11.742 731133052519990424 731117932137840194 9212 +1 1 0.863 0.863 -83.122 1.000 1.000 194.557 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 705 11.744 731132977584554708 731117932213337674 9215 +1 1 0.300 0.300 -154.977 1.000 1.000 178.893 C19H18O4 [M + H]+ C19H19O4+ FPYKPEWTFBEKJJ InChI=1S/C19H18O4/c1-11-5-7-15-14(9-11)12(2)18(19(20)23-15)13-6-8-16(21-3)17(10-13)22-4/h5-10H,1-4H3 3-(3,4-dimethoxyphenyl)-4,6-dimethyl-2H-chromen-2-one CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC(=C(C=C3)OC)OC 3.800 688764 COCONUT:(CNP0129697);PUBCHEM:(688764) 2097154 311.128 705 11.744 731132988984673026 731117932175588934 9214 +1 2 0.110 0.110 -215.749 0.018 0.043 24.828 C17H26N3O3 [M + H]+ C17H27N3O3+ ZFVACKNFPUCWGK InChI=1S/C17H26N3O3/c1-4-17(14-8-6-5-7-9-14)18-15(16(2,3)20(17)23)19(10-12-21)11-13-22/h5-9,21-22H,4,10-13H2,1-3H3 [4-[Bis(2-hydroxyethyl)amino]-2-phenyl-2-ethyl-5,5-dimethyl-3-imidazoline-1-yloxy]radical CCC1(N=C(C(N1[O])(C)C)N(CCO)CCO)C2=CC=CC=C2 0.700 101245984 PUBCHEM:(101245984) 2 321.204 705 11.746 731133170577065739 731117932251086414 9216 +1 1 0.103 0.103 -383.204 1.000 0.999 124.213 C28H31NO6 [M + H]+ C28H32NO6+ AHTQDECRPMPTOZ InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3 N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC 4.700 3137717;1853672;1853673 COCONUT:(CNP0342818);SUPERNATURAL:(SN0006018);PUBCHEM:(3137717 1853672 1853673) 3145730 478.223 705 11.747 731133203997280361 731117932305612370 9217 +1 1 0.766 0.766 -16.461 1.000 1.000 47.098 C16H35NO [M + H]+ C16H36NO+ ZUEIVCHBEQAIAL InChI=1S/C16H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18/h17-18H,2-16H2,1H3 2-(Tetradecylamino)ethanol CCCCCCCCCCCCCCNCCO 5.800 154119412;71874 NORMAN:(NS00027954);CHEBI:(191953);PUBCHEM:(154119412 71874);DSSTox:(DTXSID1048388 DTXSID80789745);PUBMED:(null) 137439215714 258.279 705 11.750 731132986082214655 731117932393692762 9219 +1 1 0.981 0.981 -106.289 1.000 0.999 103.244 C19H21NO3 [M + H]+ C19H22NO3+ DLKOUKNODPCIHZ InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.829 101878852;10244953;91274708 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0136210);HMDB:(HMDB0034371);CHEBI:(193552);SUPERNATURAL:(SN0068898);FooDB:(FDB012745);PUBCHEM:(101878852 10244953 91274708);DSSTox:(DTXSID801318315);LOTUS:(Q104984412 Q76415328 Q114780500);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 312.160 706 11.763 731132993808122648 731117932519521894 9222 +1 1 0.821 0.941 -44.856 1.000 1.000 155.190 C20H27NO3 [M + H]+ C20H28NO3+ PAXQNYHJDFKFEU InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22) 9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2 4.919 74435504;25255091 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0275302);HMDB:(HMDB0033448);CHEBI:(174438);SUPERNATURAL:(SN0280430);FooDB:(FDB011486);PUBCHEM:(74435504 25255091);DSSTox:(DTXSID101316344);LOTUS:(Q76534183 Q105204933);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 330.207 706 11.765 731133001169126254 731117932565659242 9223 +1 1 0.073 0.073 -413.001 1.000 0.998 57.823 C34H38N2O7 [M + H]+ C34H39N2O7+ KRVPCCJTDWIJOV InChI=1S/C34H38N2O7/c1-4-42-28-13-10-25(21-29(28)40-3)31-30(33(38)34(39)36(31)15-14-35-16-18-41-19-17-35)32(37)27-12-11-26(20-23(27)2)43-22-24-8-6-5-7-9-24/h5-13,20-21,31,37H,4,14-19,22H2,1-3H3 (4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CCOC1=C(C=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCN5CCOCC5)OC 4.800 4602672;6161663;6161664;5927444;97956516;97956517;98315484;98315487;3804045 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4602672 6161663 6161664 5927444 97956516 97956517 98315484 98315487 3804045) 67108866 587.276 706 11.765 731133013559100317 731117932607602286 9224 +1 1 0.945 0.958 -51.233 1.000 1.000 194.549 C23H30O6 [M + H]+ C23H31O6+ FUFHSLKNBJRCDG InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3 Ligraminol A CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.400 102445803;76328343;76372598;56599264;57390105 COCONUT:(CNP0210192);CHEBI:(69663 69670);SUPERNATURAL:(SN0095661);MESH:(56599264);PUBCHEM:(102445803 76328343 76372598 56599264 57390105);LOTUS:(Q105001665 Q27138011 Q27138004 Q105001666);PUBMED:(null) 271581286 403.212 706 11.766 731132960979305110 731117932649545330 9225 +1 2 0.065 0.065 -215.127 0.016 0.516 173.711 C19H31N3O5 [M + Na]+ C19H31N3NaO5+ QSEPJCCCHHSVIW InChI=1S/C19H31N3O5/c1-20-19(21-7-5-8-27-15-6-9-26-13-15)22-12-14-10-16(23-2)18(25-4)17(11-14)24-3/h10-11,15H,5-9,12-13H2,1-4H3,(H2,20,21,22) 2-Methyl-1-[3-(oxolan-3-yloxy)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine CN=C(NCCCOC1CCOC1)NCC2=CC(=C(C(=C2)OC)OC)OC 1.200 109673939 PUBCHEM:(109673939) 2 404.216 706 11.767 731133038632649782 731117932687294070 9226 +1 1 -Infinity -Infinity -390.489 1.000 0.999 65.533 C29H54N2O13 [M + Na]+ C29H54N2NaO13+ LUSUZHQMXKPFGT InChI=1S/C29H54N2O13/c1-25(2,16-26(3,4)31-24(39)42-12-10-28(7,8)43-13-11-27(5,6)41-9)22(36)30-19-17(33)14-29(40,23(37)38)44-21(19)20(35)18(34)15-32/h17-21,32-35,40H,10-16H2,1-9H3,(H,30,36)(H,31,39)(H,37,38) 2,4-Dihydroxy-5-[[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-2,2,4-trimethylpentanoyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid CC(C)(CCOC(C)(C)CCOC(=O)NC(C)(C)CC(C)(C)C(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O)OC -0.300 132174348 PUBCHEM:(132174348) 2 661.349 706 11.769 731133031816905723 731117932771180158 9228 +1 1 0.049 0.049 -625.623 1.000 1.000 117.277 C36H41NO8 [M + H]+ C36H42NO8+ ZHDZWJULYXXYIX InChI=1S/C36H41NO8/c1-37-23-45-34-17-25(12-15-32(34)41)11-14-30(39)21-31(40)18-27(13-10-24-6-3-2-4-7-24)28-19-33(42)36(43)35(20-28)44-22-26-8-5-9-29(38)16-26/h2-9,12,15-17,19-20,27,31,37-38,40-43H,10-11,13-14,18,21-23H2,1H3 7-{3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl}-5-hydroxy-1-{4-hydroxy-3-[(methylamino)methoxy]phenyl}-9-phenylnonan-3-one CNCOC1=C(C=CC(=C1)CCC(=O)CC(CC(CCC2=CC=CC=C2)C3=CC(=C(C(=C3)OCC4=CC(=CC=C4)O)O)O)O)O 5.400 162840557;162840558 COCONUT:(CNP0101212);SUPERNATURAL:(SN0470269);PUBCHEM:(162840557 162840558) 3145730 616.292 706 11.769 731133443890499477 731117932725042810 9227 +1 1 0.021 0.021 -683.247 1.000 1.000 115.603 C36H45N3O6 [M + H]+ C36H46N3O6+ NSHKRWLPXPEHTJ InChI=1S/C36H45N3O6/c1-38(18-10-22-43-29-15-16-32-34(26-29)45-33-14-6-5-13-31(33)35(32)40)27-28-11-9-12-30(25-28)44-36(41)37-17-7-3-2-4-8-19-39-20-23-42-24-21-39/h5-6,9,11-16,25-26H,2-4,7-8,10,17-24,27H2,1H3,(H,37,41) 3-[3-[N-Methyl-3-[(7-morpholinoheptyl)carbamoyloxy]benzylamino]propoxy]-9H-xanthene-9-one CN(CCCOC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3O2)CC4=CC(=CC=C4)OC(=O)NCCCCCCCN5CCOCC5 6.000 10416369 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(10416369);PUBMED:(null) 16777282 616.339 706 11.770 731133046736045164 731117932808928898 9229 +1 1 0.711 0.711 -150.638 1.000 0.998 146.747 C36H40N2O6 [M + H]+ C36H41N2O6+ QFSZYBIYCZLMMS InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2 Pipercyclobutanamide B C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 5.600 15508395;162927966;162927967;131751972 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197790);HMDB:(HMDB0036361);CHEBI:(191772);SUPERNATURAL:(SN0304174);MESH:(15508395);FooDB:(FDB015236);PUBCHEM:(15508395 162927966 162927967 131751972);LOTUS:(Q105219749);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 597.297 706 11.771 731133040939516993 731117932972506758 9230 +1 1 0.304 0.417 -131.504 1.000 1.000 92.208 C13H25NO [M + H]+ C13H26NO+ OQQCTKXMRYGFFX InChI=1S/C13H25NO/c1-3-8-12(9-4-2)13(15)14-10-6-5-7-11-14/h12H,3-11H2,1-2H3 Piperidine, 1-(2-propylvaleryl)- CCCC(CCC)C(=O)N1CCCCC1 3.400 201026 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(201026);DSSTox:(DTXSID00185088) 137506062338 212.201 707 11.776 731132961159660193 731117933018644106 9231 +1 1 0.216 0.216 -184.090 1.000 0.999 72.702 C19H27NO2 [M + H]+ C19H28NO2+ AYWMHXLYJPBHIM InChI=1S/C19H27NO2/c1-22-18-9-5-8-17(14-18)15-10-12-20(13-11-15)19(21)16-6-3-2-4-7-16/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3 Cyclohexyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone COC1=CC=CC(=C1)C2CCN(CC2)C(=O)C3CCCCC3 4.000 53322233 PUBCHEM:(53322233);PUBMED:(null) 66 302.212 707 11.776 731132964057924259 731117933056392846 9232 +1 1 0.407 0.407 -99.827 1.000 1.000 228.030 C14H23NO [M + H]+ C14H24NO+ BFZBGTMIBOQWBA InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3 Sarmentine CCCCCC=CC=CC(=O)N1CCCC1 3.700 6440616;71752156;157276;46935132 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038840 HMDB0242647);BloodExposome:(6440616);SUPERNATURAL:(SN0024461);MESH:(6440616);FooDB:(FDB018275);PUBCHEM:(6440616 71752156 157276 46935132);COCONUT:(CNP0194124);CHEBI:(70092);DSSTox:(DTXSID30897288);LOTUS:(Q104935091 Q27138430);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(BFZBGTMIBOQWBA-UHFFFAOYSA-N) 138301931646 222.186 707 11.777 731132965068751534 731117933098335890 9233 +1 3 0.096 0.221 -310.834 0.092 0.011 36.595 C26H33N5O2 [M + H]+ C26H34N5O2+ HFDJLAYQMSESFN InChI=1S/C26H33N5O2/c1-19(2)31-24(32)22-7-5-4-6-21(22)23(25(33)30-14-12-28(3)13-15-30)26(31)17-29(18-26)16-20-8-10-27-11-9-20/h4-11,19,23H,12-18H2,1-3H3 4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,3'-azetidine]-1-one CC(C)N1C(=O)C2=CC=CC=C2C(C13CN(C3)CC4=CC=NC=C4)C(=O)N5CCN(CC5)C 1.300 137919650 SUPERNATURAL:(SN0123926);PUBCHEM:(137919650) 1048578 448.270 707 11.777 731133036669715494 731117933140278934 9234 +1 1 0.117 0.117 -82.493 1.000 1.000 48.257 C17H14O6 [M + H]+ C17H15O6+ ROCUOVBWAWAQFD InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 Velutin COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O 2.632 5464381 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0170380);CHEBI:(177047);LIPIDMAPS:(LMPK12111053);SUPERNATURAL:(SN0330670);MESH:(5464381);PUBCHEM:(5464381);DSSTox:(DTXSID90180421);LOTUS:(Q15427946);GNPS:(CCMSLIB00000081730);PUBMED:(null);KNAPSACK:(ROCUOVBWAWAQFD-UHFFFAOYSA-N) 139874799734 315.087 707 11.778 731133173898954550 731117933173833370 9235 +1 1 0.262 0.262 -62.124 1.000 1.000 250.104 C15H22O [M + H]+ C15H23O+ FXFLAINPZQUHOA InChI=1S/C15H22O/c1-10-5-6-13-12(3)14(16)9-11(2)15(13,4)8-7-10/h7,11H,5-6,8-9H2,1-4H3 1,4,7,9a-tetramethyl-2,3,5,6,9,9a-hexahydro-1H-benzo[7]annulen-3-one CC1CC(=O)C(=C2C1(CC=C(CC2)C)C)C 2.900 163026992;10262852;13829964;13829965 COCONUT:(CNP0304841);TeroMol:(TKC090240);SUPERNATURAL:(SN0097964);PUBCHEM:(163026992 10262852 13829964 13829965);LOTUS:(Q105003894 Q105003888) 279969794 219.175 707 11.781 731132966213796530 731117933215776414 9236 +1 1 0.148 0.148 -368.389 1.000 0.929 38.697 C23H23NO3 [M + H]+ C23H24NO3+ NWGGXSLASVEVDV InChI=1S/C23H23NO3/c1-26-20-13-8-14-21(17-20)27-16-15-24-23(25)22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,22H,15-16H2,1H3,(H,24,25) N-[2-(3-methoxyphenoxy)ethyl]-2,2-diphenylacetamide COC1=CC(=CC=C1)OCCNC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3 4.500 3431817 SUPERNATURAL:(SN0256938);PUBCHEM:(3431817);DSSTox:(DTXSID80392415) 137440002050 362.175 707 11.785 731133041627382860 731117933291273894 9238 +1 1 0.364 0.364 -146.542 1.000 1.000 139.034 C34H38N2O6 [M + H]+ C34H39N2O6+ MWYIPUPDBMGRSR InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2 Pipercyclobutanamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7 4.900 15508396;162909726;162909727;162909728;66575631;73087998;131751971;131752845;11757741;122385044 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0178463);HMDB:(HMDB0036360 HMDB0040522);CHEBI:(66757);SUPERNATURAL:(SN0237590);MESH:(11757741 131752845);FooDB:(FDB015235 FDB020288);PUBCHEM:(15508396 162909726 162909727 162909728 66575631 73087998 131751971 131752845 11757741 122385044);LOTUS:(Q105173878 Q105173871 Q27135383 Q105173872);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 571.281 707 11.786 731133075320227086 731117933333216938 9239 +1 2 0.022 0.022 -472.999 0.445 0.000 99.391 C18H29N5O5 [M + Na]+ C18H29N5NaO5+ ISIZNGRAWNXCBR InChI=1S/C18H29N5O5/c1-3-4-20-18(26)22-9-13-16(25)17-12(28-13)7-11(27-17)8-15(24)21-10-14-19-5-6-23(14)2/h5-6,11-13,16-17,25H,3-4,7-10H2,1-2H3,(H,21,24)(H2,20,22,26) 2-(6-hydroxy-5-{[(propylcarbamoyl)amino]methyl}-hexahydrofuro[3,2-b]furan-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide CCCNC(=O)NCC1C(C2C(O1)CC(O2)CC(=O)NCC3=NC=CN3C)O -1.100 162844335;100664807 COCONUT:(CNP0105175);SUPERNATURAL:(SN0154067);PUBCHEM:(162844335 100664807);PUBMED:(null) 3145794 418.205 707 11.786 731133096488879498 731117933375159982 9240 +1 1 0.111 0.111 -239.766 0.999 0.995 35.104 C19H27ClN2O2S [M + Na]+ C19H27ClN2NaO2S+ RMFBBAFKMMEBTB InChI=1S/C19H27ClN2O2S/c20-18-3-1-15(2-4-18)13-21-10-7-17(14-21)16-8-11-22(12-9-16)25(23,24)19-5-6-19/h1-4,16-17,19H,5-14H2 4-[1-(4-Chlorobenzyl)-3-pyrrolidinyl]-1-(cyclopropylsulfonyl)piperidine C1CC1S(=O)(=O)N2CCC(CC2)C3CCN(C3)CC4=CC=C(C=C4)Cl 3.400 45231248;26327659;26327663 PUBCHEM:(45231248 26327659 26327663) 2 405.136 708 11.793 731133101656262055 731117933412908722 9241 +1 1 0.415 0.415 -287.422 1.000 1.000 165.817 C29H41NO6 [M + H]+ C29H42NO6+ JKWMAZXFGSTHBM InChI=1S/C29H41NO6/c1-15(2)23(26(34)35-7)30-14-19-17(25(30)33)12-20(31)18-13-29(36-24(18)19)16(3)8-9-21-27(4,5)22(32)10-11-28(21,29)6/h12,15-16,21-23,31-32H,8-11,13-14H2,1-7H3 methyl 2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)-3-methylbutanoate CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)C(C(C)C)C(=O)OC)O)C)O)(C)C 5.200 155886344;134715094 TeroMol:(TKC094363);PUBCHEM:(155886344 134715094) 8388610 500.301 708 11.795 731133167729133283 731117933454851766 9242 +1 1 0.184 0.184 -196.576 1.000 1.000 196.440 C21H36O3 [M + H]+ C21H37O3+ GFJBVECADOXVQF InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h19-20H,3-13,15,17-18H2,1-2H3 methyl 4-[(2R)-3-tetradec-1-ynyloxiran-2-yl]butanoate CCCCCCCCCCCCC#CC1C(O1)CCCC(=O)OC 7.000 53835511;53835512;15003230;20073202;88680440 LIPIDMAPS:(LMFA01070041 LMFA01070044);PUBCHEM:(53835511 53835512 15003230 20073202 88680440) 2147483650 337.274 708 11.796 731132998216336199 731117933530349246 9244 +1 1 0.212 0.212 -347.612 1.000 0.329 26.013 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ WXSSVJXPONXCFP InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2 Dipiperamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.800 85117276;10348020 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0226335);HMDB:(HMDB0039456);SUPERNATURAL:(SN0422849);FooDB:(FDB019057);PUBCHEM:(85117276 10348020);LOTUS:(Q105314902 Q105314903 Q105314901);PUBCHEMANNOTATIONDRUG:(null) 858783754 593.263 708 11.796 731133180790196127 731117933492600506 9243 +1 1 0.110 0.110 -476.160 0.986 0.999 74.928 C38H35N5O9 [M + H]+ C38H36N5O9+ HPHYQZNMDQIWSH InChI=1S/C38H35N5O9/c1-16-18(3)52-25(27-26(16)17(2)29(44)28(30(27)45)34(48)49)14-22-31-39-21-10-6-4-8-19(21)33(47)42(31)24(32(46)40-22)15-38(51)20-9-5-7-11-23(20)43-35(38)41-37(12-13-37)36(43)50/h4-11,14,16,18,24-25,35,41,44-45,51H,12-13,15H2,1-3H3,(H,40,46)(H,48,49) Fumiquinazoline M CC1C(OC(C2=C(C(=C(C(=C12)C)O)C(=O)O)O)C=C3C4=NC5=CC=CC=C5C(=O)N4C(C(=O)N3)CC6(C7NC8(CC8)C(=O)N7C9=CC=CC=C96)O)C 0.700 163010444;102449331;139587596;71604973;78129955 COCONUT:(CNP0285474);SUPERNATURAL:(SN0131813);PUBCHEM:(163010444 102449331 139587596 71604973 78129955);LOTUS:(Q77569999) 271581186 706.250 708 11.796 731133099408115089 731117933572292290 9245 +1 1 0.283 0.283 -237.388 0.988 0.115 155.471 C29H50O10 [M + K]+ C29H50KO10+ TXNYNAWCUPRERO InChI=1S/C29H50O10/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-24(31)36-20-22(38-25(32)17-6-4-2)21-37-29-28(35)27(34)26(33)23(19-30)39-29/h5,7,9-10,22-23,26-30,33-35H,3-4,6,8,11-21H2,1-2H3 [(2S)-2-pentanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-pentadeca-9,12-dienoate CCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC=CCC=CCC 4.300 164664355 PUBCHEMANNOTATIONBIO;PUBCHEM:(164664355) 16777218 597.304 708 11.798 731133006793687945 731117933651984074 9247 +1 1 0.034 0.034 -393.943 0.999 0.989 81.343 C32H44O8 [M + Na]+ C32H44NaO8+ PJYZDBMCXHYHRX InChI=1S/C32H44O8/c1-6-7-8-9-10-11-12-13-26(36)39-29-20(3)31(38)24-14-19(2)27(37)23(24)15-22(17-33)16-25(31)28-30(5,18-34)32(28,29)40-21(4)35/h10-14,16,20,23-25,28-29,33-34,38H,6-9,15,17-18H2,1-5H3 13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl deca-2,4-dienoate CCCCCC=CC=CC(=O)OC1C(C2(C3C=C(C(=O)C3CC(=CC2C4C1(C4(C)CO)OC(=O)C)CO)C)O)C 3.400 163011202;163011203 COCONUT:(CNP0286341);TeroMol:(TKC015461);SUPERNATURAL:(SN0287431);PUBCHEM:(163011202 163011203);LOTUS:(Q105210240) 279969794 579.294 708 11.798 731133018504184744 731117933689732814 9248 +1 2 0.039 0.039 -312.029 0.016 0.015 74.541 C21H37N3O3 [M + Na]+ C21H37N3NaO3+ OTLUUDRDXPTQGY InChI=1S/C21H37N3O3/c1-21(2,3)15-20(26)24-7-4-17-14-19(25)23(6-5-18(17)16-24)9-8-22-10-12-27-13-11-22/h17-18H,4-16H2,1-3H3 CC(C)(C)CC(=O)N1CCC2CC(=O)N(CCC2C1)CCN3CCOCC3 1.300 163154981;26742675 COCONUT:(CNP0460861);PUBCHEM:(163154981 26742675) 2097154 402.273 708 11.798 731133056127091876 731117933610041030 9246 +1 1 0.163 0.163 -85.009 1.000 1.000 60.566 C17H24O4 [M + H]+ C17H25O4+ TZVHLTBRCKJXHD InChI=1S/C17H24O4/c1-16(2,3)11-7-10(13(18)9-14(19)20)8-12(15(11)21)17(4,5)6/h7-8,21H,9H2,1-6H3,(H,19,20) 3-(3,5-Ditert-butyl-4-hydroxyphenyl)-3-oxopropanoic acid CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CC(=O)O 4.300 153978968 PUBCHEM:(153978968) 2 293.175 708 11.798 731133023432491981 731117933727481554 9249 +1 1 0.159 0.238 -267.597 1.000 1.000 77.905 C27H45NO5 [M + H]+ C27H46NO5+ HHGKPVQSNIVPPF InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33) CC(CCC(=O)NC(C)C(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C 4.700 86107595;156132039;163134155;155250588;155250589;145740400 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0447877);HMDB:(HMDB0242390);MiMeDB:(MMDBc0057235);CHEBI:(176830);SUPERNATURAL:(SN0125552);PUBCHEM:(86107595 156132039 163134155 155250588 155250589 145740400);GNPS:(CCMSLIB00005465993) 1093668906 464.338 708 11.802 731132997532664636 731117933844922078 9252 +1 1 0.197 0.324 -151.605 1.000 1.000 141.406 C14H16O2 [M + H]+ C14H17O2+ LTRANDSQVZFZDG InChI=1S/C14H16O2/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-8,10,15H,9H2,1-2H3 2-(6-methoxynaphthalen-2-yl)propan-1-ol CC(CO)C1=CC2=C(C=C1)C=C(C=C2)OC 3.089 9859222;3032818;33341 COCONUT:(CNP0272740);METACYC:(CPD-25068);CHEBI:(61022);PUBCHEM:(9859222 3032818 33341);DSSTox:(DTXSID1045904);PUBMED:(null) 137441052770 217.123 708 11.802 731133026293007333 731117933769424598 9250 +1 1 0.096 0.124 -267.236 1.000 1.000 97.524 C25H38O5 [M - H2O + H]+ C25H37O4+ QYNVMFGBDSWBRM InChI=1S/C25H38O5/c1-19(9-5-11-21(3)16-26)7-4-8-20(2)10-6-12-22(17-27)13-14-24-23(18-28)15-25(29)30-24/h7,10-11,13,15,24,26-28H,4-6,8-9,12,14,16-18H2,1-3H3 Hippolide F CC(=CCCC(=CCC1C(=CC(=O)O1)CO)CO)CCC=C(C)CCC=C(C)CO 4.000 53355993;162970428;162970429;76021216 COCONUT:(CNP0241962);TeroMol:(TKC045968);CHEBI:(67737);SUPERNATURAL:(SN0318637);PUBCHEM:(53355993 162970428 162970429 76021216);LOTUS:(Q110193801) 279969826 401.269 708 11.802 731133031166788592 731117933807173338 9251 +1 1 0.116 0.116 -191.964 1.000 1.000 150.576 C18H29NO2 [M + H]+ C18H30NO2+ OQKXIINXDFCLPR InChI=1S/C18H29NO2/c1-4-6-7-16(5-2)14-21-18-12-10-17(11-13-18)9-8-15(3)19-20/h10-13,16,20H,4-9,14H2,1-3H3 N-[4-[4-(2-ethylhexoxy)phenyl]butan-2-ylidene]hydroxylamine CCCCC(CC)COC1=CC=C(C=C1)CCC(=NO)C 5.200 76999550 PUBCHEM:(76999550) 2 292.228 708 11.803 731133104487417278 731117933882670818 9253 +1 1 0.053 0.060 -359.637 1.000 0.994 15.901 C25H38O5 [M + Na]+ C25H38NaO5+ AELZDZIWKOZSSW InChI=1S/C25H38O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h17-22H,5-14H2,1-4H3 2-[7-(acetyloxy)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C 5.400 163073470;163416008;125029952;125029953;125029954;125029955;125033163;125033164;125033165;125033166;99571722;99571723;45044613;45044618;70083605;277316;11796303 COCONUT:(CNP0370578);SUPERNATURAL:(SN0003438);PUBCHEM:(163073470 163416008 125029952 125029953 125029954 125029955 125033163 125033164 125033165 125033166 99571722 99571723 45044613 45044618 70083605 277316 11796303);DSSTox:(DTXSID90298772);PUBMED:(null) 137442099266 441.262 708 11.804 731133038179664943 731117933920419558 9254 +1 1 0.063 0.063 -539.485 1.000 1.000 135.615 C38H47N3O6 [M + H]+ C38H48N3O6+ ARSNRURQHQHQLH InChI=1S/C38H47N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7-8,10,12-15,18,20,23,25-26,34,36,40-42,45-46H,2-3,5-6,9,11,16-17,19,21-22,39H2,1H3 COC1=CC(=CC(=C1O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)CCC(=O)C(C(=O)CC5CC6CCCCC6C=C5)O 4.400 163118519;163118520 COCONUT:(CNP0438084);SUPERNATURAL:(SN0013589);PUBCHEM:(163118519 163118520) 3145730 642.355 708 11.805 731133161517368993 731117933962362602 9255 +1 1 0.042 0.042 -365.932 1.000 0.025 57.763 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ YDOTUXAWKBPQJW InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38) Alpha-Ergocryptine CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O 2.700 124541932;6602163;6604259;6604677;6852403;5317166;129635148;7067460;7067461;7067462;7067463;7067464;7067465;7067466;7067467;7148724;138969770;10875520;99049;134551;164640;441288;12309767;12309768;12309771;11885591;54502730;71316400 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0248211);MiMeDB:(MMDBc0005128);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6852403 54502730 134551 12309767 99049);SUPERNATURAL:(SN0447463);MESH:(134551 12309767);PUBCHEM:(124541932 6602163 6604259 6604677 6852403 5317166 129635148 7067460 7067461 7067462 7067463 7067464 7067465 7067466 7067467 7148724 138969770 10875520 99049 134551 164640 441288 12309767 12309768 12309771 11885591 54502730 71316400);GNPS:(CCMSLIB00003136974);COCONUT:(CNP0200787);NORMAN:(NS00014991 NS00080398);CHEBI:(95175 10276);KEGG:(C07545);DSSTox:(DTXSID00891859 DTXSID70893244);LOTUS:(Q104201595 Q27271391 Q5385811);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YDOTUXAWKBPQJW-UHFFFAOYSA-N) 138906177918 598.300 708 11.806 731133160145831575 731117934000111342 9256 +1 4 0.175 0.175 -275.016 0.011 0.512 40.831 C33H42O13 [M + H]+ C33H43O13+ JCKZPCQDUVAISV InChI=1S/C33H42O13/c1-10-8-15-20(33(7,41)30(40)46-15)18-19(10)32(6)22(27(18)42-11(2)34)17-21(25(39)28(32)43-12(3)35)31(5)14(23(37)24(17)38)9-16-26(45-16)29(31)44-13(4)36/h8,10,14,16-22,24-29,38-39,41H,9H2,1-7H3 14,25-bis(acetyloxy)-3,13,22-trihydroxy-11,15,17,22-tetramethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)O)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)C(C(=O)O2)(C)O 0.500 5321584;162839992 COCONUT:(CNP0100746);SUPERNATURAL:(SN0161734);PUBCHEM:(5321584 162839992);LOTUS:(Q105124921) 271581186 647.272 708 11.808 731133081896895781 731117934037860082 9257 +1 1 0.144 0.144 -248.079 0.623 0.000 46.063 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.279 709 11.809 731133173827651373 731117934079803126 9258 +1 1 0.987 0.987 -41.441 1.000 0.992 50.954 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.129 709 11.810 731133050020185218 731117934167883518 9260 +1 1 0.060 0.060 -270.822 1.000 0.000 270.893 C25H39NO [M + K]+ C25H39KNO+ MASDPPBVOXPTTR InChI=1S/C25H39NO/c1-16(26-6)17-9-12-23(5)19-8-7-18-21(2,3)11-10-20(27)25(18)15-24(19,25)14-13-22(17,23)4/h10-11,16-19,26H,7-9,12-15H2,1-6H3 7,7,12,16-tetramethyl-15-[1-(methylamino)ethyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-5-en-4-one CC(C1CCC2(C1(CCC34C2CCC5C3(C4)C(=O)C=CC5(C)C)C)C)NC 6.000 14357113;162904910 COCONUT:(CNP0173251);TeroMol:(TKC170781);SUPERNATURAL:(SN0220536);PUBCHEM:(14357113 162904910);LOTUS:(Q105160483) 279969794 408.267 709 11.811 731133057150502083 731117934214020866 9261 +1 1 0.317 0.317 -145.981 1.000 0.500 210.855 C27H34O2 [M + H]+ C27H35O2+ ZXNYPBVINGFKRK InChI=1S/C27H34O2/c1-16(2)7-6-8-17(3)11-13-27-14-12-20(15-27)23-24(27)26(29)22-19(5)18(4)9-10-21(22)25(23)28/h7,9,11-12,14,19-20,23-24H,6,8,10,13,15H2,1-5H3 (1R,12R)-1-(3,7-dimethylocta-2,6-dienyl)-5,6-dimethyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),6,13-triene-3,10-dione CC1C(=CCC2=C1C(=O)C3C(C2=O)C4CC3(C=C4)CC=C(C)CCC=C(C)C)C 6.000 67683870 PUBCHEM:(67683870) 2 391.264 709 11.812 731133056563299502 731117934272741126 9262 +1 1 0.248 0.248 -137.382 1.000 1.000 163.529 C14H18O3 [M + H]+ C14H19O3+ RFJPSAYWKBGVAW InChI=1S/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3 7-Ethoxy-6-methoxy-2,2-dimethylchromene CCOC1=C(C=C2C=CC(OC2=C1)(C)C)OC 3.200 127846 NORMAN:(NS00035871);BloodExposome:(127846);CHEBI:(35590);MESH:(127846);PUBCHEM:(127846);DSSTox:(DTXSID10215704);PUBMED:(null) 137443410022 235.133 709 11.812 731133048225023095 731117934314684170 9263 +1 1 0.062 0.062 -115.165 1.000 0.333 271.365 C27H32O [M + H]+ C27H33O+ PTJSJRNIPATLFA InChI=1S/C27H32O/c1-26(2,3)23-13-7-19(8-14-23)17-21-11-12-22(25(21)28)18-20-9-15-24(16-10-20)27(4,5)6/h7-10,13-18H,11-12H2,1-6H3 (2E,5E)-2,5-bis[(4-tert-butylphenyl)methylidene]cyclopentan-1-one CC(C)(C)C1=CC=C(C=C1)C=C2CCC(=CC3=CC=C(C=C3)C(C)(C)C)C2=O 7.900 76401534 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(76401534) 16777218 373.253 709 11.812 731133241934760335 731117934365015822 9264 +1 1 0.137 0.143 -313.790 0.999 0.996 31.697 C29H58NO9P [M + H]+ C29H59NO9P+ MSXBAFACAHLSAH InChI=1S/C29H58NO9P/c1-3-5-7-9-11-12-14-15-17-19-26(31)23-29(33)39-27(25-38-40(34,35)37-22-21-30)24-36-28(32)20-18-16-13-10-8-6-4-2/h26-27,31H,3-25,30H2,1-2H3,(H,34,35) CCCCCCCCCCCC(CC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN)O 6.443 MiMeDB:(MMDBc0031249) 1073741824 596.395 709 11.813 731133058127774947 731117934402764562 9265 +1 1 0.947 0.947 -96.950 1.000 1.000 210.787 C20H23NO3 [M + H]+ C20H24NO3+ XWQSYLYFCJTIEL InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2 9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.000 50994144;129858538;73155234;131752410;11964516 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0177296);HMDB:(HMDB0038644);CHEBI:(70088 70098);SUPERNATURAL:(SN0442088);FooDB:(FDB018039);PUBCHEM:(50994144 129858538 73155234 131752410 11964516);DSSTox:(DTXSID701141373);LOTUS:(Q27138437 Q105343734);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 326.176 709 11.814 731133051903427725 731117934444707606 9266 +1 1 0.023 0.023 -299.109 1.000 1.000 192.216 C21H25NO4 [M + H]+ C21H26NO4+ JDRVKQMWEBWPJU InChI=1S/C21H25NO4/c1-15(13-16-5-8-18(24-2)9-6-16)21(23)22-12-11-17-7-10-19(25-3)20(14-17)26-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23) N-(2-(3,4-Dimethoxyphenyl)ethyl)-3-(4-methoxyphenyl)-2-methyl-2-propenamide CC(=CC1=CC=C(C=C1)OC)C(=O)NCCC2=CC(=C(C=C2)OC)OC 3.900 6447501 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6447501) 67108866 356.186 709 11.815 731133073059497219 731117934520205086 9268 +1 1 0.414 0.414 -66.466 1.000 1.000 77.972 C16H12O3 [M + H]+ C16H13O3+ ATKADZVINWFQOE InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2 NSC 11863;Piperonylideneacetophenone C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=CC=C3 3.583 5354492;95472;44118918 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5354492 95472 44118918);DSSTox:(DTXSID601236323);PUBMED:(null) 137506062402 253.086 709 11.815 731133247081171385 731117934482456346 9267 +1 1 0.026 0.026 -386.734 1.000 1.000 129.726 C21H32N2O3 [M + H]+ C21H33N2O3+ PVMZXVJPXTXTJH InChI=1S/C21H32N2O3/c1-15(2)12-23-11-3-4-20(24)19(13-23)22-21(25)17-7-9-18(10-8-17)26-14-16-5-6-16/h7-10,15-16,19-20,24H,3-6,11-14H2,1-2H3,(H,22,25) CC(C)CN1CCCC(C(C1)NC(=O)C2=CC=C(C=C2)OCC3CC3)O 3.200 163157893;26742190 COCONUT:(CNP0462698);SUPERNATURAL:(SN0296283);PUBCHEM:(163157893 26742190) 3145730 361.249 709 11.816 731133249786497487 731117934562148130 9269 +1 2 0.213 0.213 -540.968 0.042 0.080 71.252 C34H53N7O6 [M + H]+ C34H54N7O6+ MJZKGHCEKPFZFW InChI=1S/C34H53N7O6/c1-21(2)13-25(19-42)38-31(44)17-30(43)27(14-22(3)4)39-34(47)29(16-24-18-35-20-37-24)41-33(46)28(15-23-9-6-5-7-10-23)40-32(45)26-11-8-12-36-26/h5-7,9-10,18,20-22,25-30,36,42-43H,8,11-17,19H2,1-4H3,(H,35,37)(H,38,44)(H,39,47)(H,40,45)(H,41,46) H-Pro-Phe-His-Sta-Leu-ol CC(C)CC(CO)NC(=O)CC(C(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3)O 2.000 449502 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(449502) 16777218 656.416 709 11.817 731133057309885643 731117934608285478 9270 +1 1 0.765 0.765 -16.740 1.000 1.000 42.433 C16H35NO [M + H]+ C16H36NO+ ZUEIVCHBEQAIAL InChI=1S/C16H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18/h17-18H,2-16H2,1H3 2-(Tetradecylamino)ethanol CCCCCCCCCCCCCCNCCO 5.800 154119412;71874 NORMAN:(NS00027954);CHEBI:(191953);PUBCHEM:(154119412 71874);DSSTox:(DTXSID1048388 DTXSID80789745);PUBMED:(null) 137439215714 258.279 709 11.817 731133057326662868 731117934646034218 9271 +1 1 0.627 0.627 -152.288 1.000 1.000 212.236 C22H26O4 [M + H]+ C22H27O4+ GRJMIMFTPGNXIC InChI=1S/C22H26O4/c1-13-9-16-11-20(25-5)21(26-6)12-17(16)22(14(13)2)15-7-8-18(23-3)19(10-15)24-4/h7-12,14,22H,1-6H3 (-)-Cyclogalgravin CC1C(C2=CC(=C(C=C2C=C1C)OC)OC)C3=CC(=C(C=C3)OC)OC 4.600 21722960;162966989;12305410;12305411 COCONUT:(CNP0238419);SUPERNATURAL:(SN0113361);PUBCHEM:(21722960 162966989 12305410 12305411);LOTUS:(Q105016093);KNAPSACK:(GRJMIMFTPGNXIC-UHFFFAOYSA-N) 271581202 355.190 709 11.817 731133256056982001 731117934687977262 9272 +1 1 0.035 0.035 -405.615 1.000 1.000 82.120 C28H46N2O4 [M + H]+ C28H47N2O4+ OEDAQCLCHGASNH InChI=1S/C28H46N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h23-26H,3-20H2,1-2H3 13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2¹¹,¹⁴]triaconta-12,25-diene-3,16-dione CC1=NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)N=C3C 5.700 162990090;131750992 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0263058);HMDB:(HMDB0030273);CHEBI:(169208);SUPERNATURAL:(SN0262972);FooDB:(FDB002104);PUBCHEM:(162990090 131750992);DSSTox:(DTXSID301108911);PUBCHEMANNOTATIONDRUG 138029301802 475.355 709 11.822 731133057641235672 731117934771863350 9274 +1 1 0.018 0.018 -480.738 1.000 0.873 90.605 C36H44N2O6 [M + H]+ C36H45N2O6+ YROPRSDGMFLKQN InChI=1S/C36H44N2O6/c1-15(2)25-21-11-19(9)27(33(41)29(21)23(13-37-17(5)6)31(39)35(25)43)28-20(10)12-22-26(16(3)4)36(44)32(40)24(14-38-18(7)8)30(22)34(28)42/h11-18,39-44H,1-10H3 (+)-Gossypol bis-(isopropylamine) CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC(C)C)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=NC(C)C)O)O)C(C)C)O)O 7.600 135535780 TeroMol:(TKC076023);PUBCHEM:(135535780);PUBMED:(null) 8388674 601.327 709 11.822 731133082614121781 731117934729920306 9273 +1 1 0.225 0.225 -375.109 1.000 1.000 144.298 C24H33NO4 [M + H]+ C24H34NO4+ HJSUXGALSFTJIF InChI=1S/C24H33NO4/c1-17(2)5-7-19(20-8-10-22-24(14-20)29-16-28-22)11-12-25-15-18-6-9-21(26-3)23(13-18)27-4/h6,8-10,13-14,17,19,25H,5,7,11-12,15-16H2,1-4H3 [3-(2H-1,3-benzodioxol-5-yl)-6-methylheptyl][(3,4-dimethoxyphenyl)methyl]amine CC(C)CCC(CCNCC1=CC(=C(C=C1)OC)OC)C2=CC3=C(C=C2)OCO3 5.600 4835069;1808237;1808238;1808239;1808240 COCONUT:(CNP0386145);SUPERNATURAL:(SN0127540);PUBCHEM:(4835069 1808237 1808238 1808239 1808240) 3145730 400.249 709 11.824 731133071520187640 731117934931246918 9278 +1 1 0.424 0.424 -130.029 1.000 1.000 203.890 C14H21NO [M + H]+ C14H22NO+ SNFDOCOZZFRJEQ InChI=1S/C14H21NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-11,13H,12H2,1-3H3,(H,15,16) Deca-2E,4E,6Z,8E-Tetraenoic Acid Isobutylamide CC=CC=CC=CC=CC(=O)NCC(C)C 3.600 162788478 COCONUT:(CNP0000309);SUPERNATURAL:(SN0350118);PUBCHEM:(162788478);LOTUS:(Q105256381) 271581186 220.170 709 11.824 731133058702394606 731117935010938702 9280 +1 1 0.210 0.210 -260.419 1.000 1.000 117.565 C25H35NO3 [M + H]+ C25H36NO3+ QONKLYKAMCVBLM InChI=1S/C25H35NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25(28)22-14-6-7-15-23(22)26(29)21(5)24(25)27/h6-7,10,12,14-16,24,27-28H,8-9,11,13,17H2,1-5H3 3,4-dihydroxy-2-methyl-4-farnesyl-3H-quinolin-1-ium-1-olate CC1=[N+](C2=CC=CC=C2C(C1O)(CC=C(C)CCC=C(C)CCC=C(C)C)O)[O-] 4.300 118796875 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD-18736);CHEBI:(90786);SUPERNATURAL:(SN0310993);KEGG:(C21142);PUBCHEM:(118796875);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 51382626 398.270 709 11.824 731133093095687515 731117935052881746 9281 +1 1 0.042 0.042 -115.913 1.000 1.000 56.698 C14H25NO [M + Na]+ C14H25NNaO+ KNOQMMJUTXILGX InChI=1S/C14H25NO/c1(9-16-10-11-2-3-11)8-15-14(12-4-5-12)13-6-7-13/h11-15H,1-10H2 3-(cyclopropylmethoxy)-N-(dicyclopropylmethyl)propan-1-amine C1CC1COCCCNC(C2CC2)C3CC3 2.300 43173359 PUBCHEM:(43173359) 2 246.183 709 11.825 731133058970830067 731117935090630486 9282 +1 1 0.077 0.077 -73.574 1.000 1.000 214.028 C10H26N4 [M + Na]+ C10H26N4Na+ USAVSMLVFLEGCZ InChI=1S/C10H26N4/c1-3-5-8-12-14(10-7-11)13-9-6-4-2/h12-13H,3-11H2,1-2H3 N',N'-bis(butylamino)ethane-1,2-diamine CCCCNN(CCN)NCCCC 1.400 139783408 PUBCHEM:(139783408) 2 225.204 709 11.825 731133059155379445 731117935132573530 9283 +1 1 0.028 0.028 -611.684 1.000 0.885 41.938 C34H46O9 [M + H]+ C34H47O9+ ZOAMDCABMCQPSO InChI=1S/C34H46O9/c1-18(35)42-22-15-21-20(30(5,6)28(22)39)11-12-24-31(7)16-23(43-19(2)36)27(32(31,8)17-26(38)33(21,24)9)34(10,41)25(37)13-14-29(3,4)40/h11,13-15,21,23-24,27,40-41H,12,16-17H2,1-10H3 8-(acetyloxy)-1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl acetate CC(=O)OC1CC2(C3CC=C4C(C3(C(=O)CC2(C1C(C)(C(=O)C=CC(C)(C)O)O)C)C)C=C(C(=O)C4(C)C)OC(=O)C)C 2.800 162905340;162905341;162905342;6445270;78410568 COCONUT:(CNP0173685);TeroMol:(TKC081174);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0475630);PUBCHEM:(162905340 162905341 162905342 6445270 78410568) 78643202 599.322 709 11.825 731133084614804800 731117935170322270 9284 +1 1 0.042 0.045 -425.935 1.000 1.000 134.153 C26H39NO7 [M + H]+ C26H40NO7+ FCNRROJYYBRQRA InChI=1S/C26H39NO7/c1-6-27-11-14-7-8-18(30-4)25-16-9-15-17(29-3)10-24(20(16)21(15)31-5)26(23(25)27,33-12-32-24)22(19(14)25)34-13(2)28/h14-23H,6-12H2,1-5H3 Anthriscifolcine A CCN1CC2CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC(=O)C)OC 1.200 163068215;23412633;102079758;16743112;73318620 COCONUT:(CNP0359955);TeroMol:(TKC198428);SUPERNATURAL:(SN0082029);PUBCHEM:(163068215 23412633 102079758 16743112 73318620);LOTUS:(Q104993245);KNAPSACK:(FCNRROJYYBRQRA-UHFFFAOYSA-N) 279969810 478.280 709 11.825 731133090201617744 731117935245819746 9285 +1 1 0.035 0.092 -333.555 1.000 0.351 61.998 C35H38N2O6 [M + Na]+ C35H38N2NaO6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 605.263 710 11.825 731133272112777802 731117935287762790 9287 +1 1 0.072 0.072 -482.950 1.000 1.000 71.646 C27H43NO6 [M + H]+ C27H44NO6+ KHMHNBNVTBTHJD InChI=1S/C27H43NO6/c1-16-11-17(2)13-19(4)26(31)20(15-28)7-5-6-8-24(21-9-10-22(21)27(32)33)34-25(30)14-23(29)18(3)12-16/h7,16-19,21-24,26,29,31H,5-6,8-14H2,1-4H3,(H,32,33) (1r,2r)-2-[(2s,6e,8r,9s,11r,13s,15s,16s)-7-Cyano-8,16-Dihydroxy-9,11,13,15-Tetramethyl-18-Oxooxacyclooctadec-6-En-2-Yl]cyclobutanecarboxylic Acid CC1CC(CC(C(C(=CCCCC(OC(=O)CC(C(C1)C)O)C2CCC2C(=O)O)C#N)O)C)C 5.000 137348995 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(137348995) 16777218 478.317 710 11.825 731133095046038907 731117935325511530 9288 +1 1 0.038 0.038 -581.061 1.000 0.978 159.243 C28H37N7O7 [M + H]+ C28H38N7O7+ KAGLSIMCIJOPKS InChI=1S/C28H37N7O7/c1-16(2)13-23(28(40)34-26(38)17(3)30-14-19-9-11-20(12-10-19)35(41)42)33-24(36)15-31-25(37)18(4)32-27(39)21-7-5-6-8-22(21)29/h5-12,16-18,23,30H,13-15,29H2,1-4H3,(H,31,37)(H,32,39)(H,33,36)(H,34,38,40) 2-Aminobenzoylalanyl-glycyl-leucyl-alanyl-4-nitrobenzylamide CC(C)CC(C(=O)NC(=O)C(C)NCC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)CNC(=O)C(C)NC(=O)C2=CC=CC=C2N 2.300 44144557 MESH:(44144557);PUBCHEM:(44144557);DSSTox:(DTXSID80143126);PUBMED:(null) 137438953542 584.284 710 11.825 731133137022633516 731117935363260270 9289 +1 1 -Infinity -Infinity -111.085 0.865 0.951 39.876 C26H52N4Si [M + H]+ C26H53N4Si+ VGIUEBXXNIFUKH InChI=1S/C26H52N4Si/c1-19(23(3,4)5)27-29-21(25(9,10)11)17-31(15,16)18-22(26(12,13)14)30-28-20(2)24(6,7)8/h17-18H2,1-16H3 1,1'-(Dimethylsilylene)bis[3,3-dimethyl-2-butanone (1,2,2-trimethylpropylidene)hydrazone] CC(=NN=C(C[Si](C)(C)CC(=NN=C(C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C 8.073 101389846 PUBCHEM:(101389846) 2 449.401 710 11.826 731133085025846604 731117935468117878 9291 +1 2 0.023 0.023 -224.497 0.105 0.157 88.086 C23H42N6O10 [M + Na]+ C23H42N6NaO10+ DGXQXFKFDFBYCU InChI=1S/C23H42N6O10/c1-24-2-4-25(8-12-28(15-20(32)33)16-21(34)35)6-10-27(14-19(30)31)11-7-26(5-3-24)9-13-29(17-22(36)37)18-23(38)39/h2-18H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39) 2-[4,10-Bis[2-[bis(carboxymethyl)amino]ethyl]-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CN1CCN(CCN(CCN(CC1)CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O -13.200 122492631 PUBCHEM:(122492631) 2 585.287 710 11.826 731133101605930398 731117935510060922 9292 +1 1 0.338 0.338 -147.599 1.000 0.999 180.486 C15H23NO [M + H]+ C15H24NO+ KCDOVRRODRAKCG InChI=1S/C15H23NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-3,6-7,9,12H,4-5,8,10-11,13-14H2,1H3 Deca-2E,4E,8Z-Trienoic Acid Piperidide CC=CCCC=CC=CC(=O)N1CCCCC1 3.300 163073268;14427413 COCONUT:(CNP0370028);SUPERNATURAL:(SN0181608);PUBCHEM:(163073268 14427413);LOTUS:(Q105138679 Q105138681) 271581186 234.186 710 11.827 731133107956106717 731117935682027394 9294 +1 1 0.932 0.960 -13.494 1.000 1.000 281.863 C14H25NO [M + H]+ C14H26NO+ MAGQQZHFHJDIRE InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16) Pellitorin CCCCCC=CC=CC(=O)NCC(C)C 4.400 5318516;137319921;3009280;25131578;11368078;12314028 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030951);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5318516);LIPIDMAPS:(LMFA08020162 LMFA08020365);SUPERNATURAL:(SN0220217);MESH:(5318516);FooDB:(FDB002929);PUBCHEM:(5318516 137319921 3009280 25131578 11368078 12314028);GNPS:(CCMSLIB00000848299);COCONUT:(CNP0147800);CHEBI:(177860 69686);DSSTox:(DTXSID301019978 DTXSID90864855);LOTUS:(Q27138027 Q105160324 Q104392710 Q103815861);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 140650745966 224.201 710 11.827 731133174263859010 731117935581364094 9293 +1 1 0.324 0.324 -252.102 1.000 0.999 12.409 C19H25NO3 [M + Na]+ C19H25NNaO3+ XNVNVNQSDMLWEK InChI=1S/C19H25NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8,11,14H,2,5-6,9-10,12-13,15-16H2 2-(2,3-Dihydro-1,4-oxazin-4-yl)ethyl 1-phenylcyclohexane-1-carboxylate C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOC=C3 3.800 162678586 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(162678586) 16777218 338.173 710 11.827 731133104919430605 731117935719776134 9296 +1 1 0.053 0.053 -156.897 1.000 0.333 93.628 C15H18O3 [M + H]+ C15H19O3+ RBVBEULSUHQTPE InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3 2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C=O 2.100 101725255;101725257;10444599;11357032;72815083 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0395213);HMDB:(HMDB0038547);TeroMol:(TKC037923);SUPERNATURAL:(SN0321146);MESH:(11357032);FooDB:(FDB017933);PUBCHEM:(101725255 101725257 10444599 11357032 72815083);LOTUS:(Q105233365);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 867172430 247.133 710 11.828 731133094312035686 731117935858188178 9299 +1 1 0.957 0.957 -28.774 1.000 1.000 134.580 C24H32O7 [M + H3N + H]+ C24H36NO7+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 450.249 710 11.828 731133108316816867 731117935904325526 9300 +1 1 0.125 0.125 -183.786 1.000 0.500 206.964 C15H20O4 [M + H]+ C15H21O4+ WZQZQZAOAYMHMJ InChI=1S/C15H20O4/c1-6-7-11-8-12(17-4)14(13(9-11)18-5)19-15(16)10(2)3/h6-10H,1-5H3 2,6-dimethoxy-4-(prop-1-en-1-yl)phenyl 2-methylpropanoate CC=CC1=CC(=C(C(=C1)OC)OC(=O)C(C)C)OC 3.700 162997388 COCONUT:(CNP0270907);SUPERNATURAL:(SN0424326);PUBCHEM:(162997388);LOTUS:(Q105323407 Q105323406) 271581186 265.144 710 11.828 731133139035899448 731117935820439438 9298 +1 1 0.022 0.022 -494.122 1.000 0.027 49.542 C36H41NO4S [M + Na]+ C36H41NNaO4S+ YMOZNOKGYWLOBT InChI=1S/C36H41NO4S/c1-20-13-26(19-34(42)33(39)14-20)7-11-30-24(5)29(17-23(4)36(30)40)10-9-28-16-22(3)35(37-41)31(25(28)6)18-27-8-12-32(38)21(2)15-27/h8,12-13,15-17,19,38-40,42H,7,9-11,14,18H2,1-6H3 4-[2-[2-Hydroxy-5-[2-[3-[(4-hydroxy-3-methylphenyl)methyl]-2,5-dimethyl-4-nitrosophenyl]ethyl]-3,6-dimethylphenyl]ethyl]-6-methyl-2-sulfanylcyclohepta-1,3,5-trien-1-ol CC1=CC(=CC(=C(C1)O)S)CCC2=C(C(=CC(=C2C)CCC3=C(C(=C(C(=C3)C)N=O)CC4=CC(=C(C=C4)O)C)C)C)O 8.200 134238288 PUBCHEM:(134238288) 2 606.266 710 11.828 731133104432891317 731117935946268570 9301 +1 1 0.674 0.981 -87.341 1.000 1.000 146.405 C19H25NO3 [M + H]+ C19H26NO3+ YGEPXHUKZDDRBW InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h5,9-11,14H,1-4,6-8,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-2-en-1-one C1CCN(CC1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3 4.100 86176762;12985527 COCONUT:(CNP0143668);SUPERNATURAL:(SN0449532);PUBCHEM:(86176762 12985527);LOTUS:(Q105348041 Q105348042) 271581186 316.192 710 11.828 731133176885299030 731117935988211614 9302 +1 1 0.214 0.214 -161.337 1.000 1.000 143.031 C23H26O7 [M + K]+ C23H26KO7+ QMBQAUFXKZCNOT InChI=1S/C23H26O7/c1-25-18-11-15(12-19(26-2)22(18)29-5)7-9-17(24)10-8-16-13-20(27-3)23(30-6)21(14-16)28-4/h7-14H,1-6H3 (1E,4E)-1,5-bis(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC 3.900 1550385;2270635;383405 SUPERNATURAL:(SN0309120);PUBCHEM:(1550385 2270635 383405);DSSTox:(DTXSID60327624);PUBMED:(null) 137440002114 453.132 710 11.829 731133156773611125 731117936084680614 9304 +1 1 0.965 0.965 -26.219 1.000 1.000 161.534 C24H32O7 [M + H]+ C24H33O7+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 433.223 710 11.829 731133112527898098 731117936126623658 9305 +1 1 0.071 0.077 -350.097 1.000 1.000 177.507 C35H38N2O6 [M + H]+ C35H39N2O6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 583.281 710 11.829 731133142961768008 731117936176955310 9306 +1 1 0.045 0.045 -460.264 1.000 1.000 169.817 C25H33NO7 [M + H]+ C25H34NO7+ OWLJDBBFRJXPGM InChI=1S/C25H33NO7/c1-10(2)16(26)20(28)30-21-23(11(3)4)17(32-23)18-25(33-18)22(5)7-6-12-13(9-29-19(12)27)14(22)8-15-24(21,25)31-15/h10-11,14-18,21H,6-9,26H2,1-5H3 [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2-amino-3-methylbutanoate CC(C)C(C(=O)OC1C23C(O2)CC4C5=C(CCC4(C36C(O6)C7C1(O7)C(C)C)C)C(=O)OC5)N 1.300 134236277;134236278 PUBCHEM:(134236277 134236278);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 33554498 460.233 710 11.829 731133178919536491 731117936218898354 9307 +1 1 0.321 0.321 -95.438 0.998 0.983 30.443 C24H32O7 [M + Na]+ C24H32NaO7+ YEFOAORQXAOVJQ InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3 Schisandrin CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC 4.000 5318662;38988908;3001664;10455507;11102092;23915;468078 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258165);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(468078 11102092 10455507 23915 3001664);SUPERNATURAL:(SN0448006);MESH:(23915 468078 3001664 10455507 11102092);FooDB:(FDB029990);PUBCHEM:(5318662 38988908 3001664 10455507 11102092 23915 468078);GNPS:(CCMSLIB00000847894);COCONUT:(CNP0129766);NORMAN:(NS00097345);CHEBI:(80900);KEGG:(C17064);DSSTox:(DTXSID20995843);LOTUS:(Q99542848 Q27151398 Q104392463 Q104397519 Q115949673);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YEFOAORQXAOVJQ-UHFFFAOYSA-N) 138369307006 455.204 710 11.829 731133139677627972 731117936265035702 9308 +1 1 0.887 0.887 -62.050 1.000 1.000 182.471 C24H32O7 [M - H2O + H]+ C24H31O6+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 415.212 710 11.830 731133150238885471 731117936340533182 9310 +1 1 0.065 0.065 -170.620 1.000 0.988 55.381 C14H15O2 [M + H]+ C14H16O2+ LFKKMKDFDRZFJI InChI=1S/C14H15O2/c1-9-5-11-6-10(2)8-13(16-4)14(11)12(7-9)15-3/h5,7-8H,1-4H3 CC1=CC2=C=C(C=C([C]2C(=C1)OC)OC)C 1.300 102435809 PUBCHEM:(102435809) 2 216.115 710 11.830 731133159546046080 731117936302784442 9309 +1 1 0.085 0.085 -326.031 0.501 0.100 56.991 C26H28N2O8 [M + K]+ C26H28KN2O8+ YJPVRJMXYWJIGU InChI=1S/C26H28N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h7-14H,1-6H3,(H,27,29)(H,28,30) 3,4,5-trimethoxy-N-[2-(3,4,5-trimethoxybenzamido)phenyl]benzamide COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=CC=C2NC(=O)C3=CC(=C(C(=C3)OC)OC)OC 3.400 2285718 COCONUT:(CNP0010220);SUPERNATURAL:(SN0452207);PUBCHEM:(2285718);PUBMED 3145794 535.148 710 11.830 731133166978352846 731117936453779402 9313 +1 1 0.041 0.041 -215.276 0.921 0.930 15.425 C25H28N4O3 [M + K]+ C25H28KN4O3+ HVMYVYBWNQRUNW InChI=1S/C25H28N4O3/c1-15(2)25(32)27-22-13-19(9-8-18(22)5)20-10-11-24(31)29(28-20)14-23(30)26-21-12-16(3)6-7-17(21)4/h6-13,15H,14H2,1-5H3,(H,26,30)(H,27,32) N-[5-(1-{2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydro-3-pyridazinyl)-2-methylphenyl]-2-methylpropanamide CC1=CC(=C(C=C1)C)NC(=O)CN2C(=O)C=CC(=N2)C3=CC(=C(C=C3)C)NC(=O)C(C)C 3.700 27260567 PUBCHEM:(27260567) 2 471.178 710 11.830 731133182866376617 731117936416030662 9312 +1 1 0.268 0.268 -106.188 1.000 0.500 171.344 C16H28O2 [M + H]+ C16H29O2+ ILQZWJOVDXUGHQ InChI=1S/C16H28O2/c1-14(17)18-16(11-6-3-7-12-16)13-10-15-8-4-2-5-9-15/h15H,2-13H2,1H3 1-(2-Cyclohexylethyl)cyclohexyl acetate CC(=O)OC1(CCCCC1)CCC2CCCCC2 5.200 3022882 NORMAN:(NS00039754);PUBCHEM:(3022882);DSSTox:(DTXSID50239883) 137439215618 253.216 710 11.830 731133108547503598 731117936495722446 9314 +1 2 0.094 0.094 -304.929 0.146 0.500 99.323 C25H36O6 [M + H3N + H]+ C25H40NO6+ RGDGFPUBWJTQHJ InChI=1S/C25H36O6/c1-18(9-6-10-19(2)13-8-14-21(4)24(28)29)11-7-12-20(3)15-16-31-25(30)22(5)17-23(26)27/h10-11,14-15,17H,6-9,12-13,16H2,1-5H3,(H,26,27)(H,28,29) Boletinin J CC(=CCCC(=CCOC(=O)C(=CC(=O)O)C)C)CCC=C(C)CCC=C(C)C(=O)O 6.000 11362497;72817143 COCONUT:(CNP0165037);TeroMol:(TKC013193);SUPERNATURAL:(SN0324419);PUBCHEM:(11362497 72817143);LOTUS:(Q104196565 Q77372769 Q105235776);PUBMED:(null) 279969858 450.286 710 11.830 731133176226793285 731117936617357274 9317 +1 1 0.433 0.433 -55.980 1.000 0.333 164.025 C16H26O [M + H]+ C16H27O+ ZBIUKDQKGBKABI InChI=1S/C16H26O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h2,4-15H2 Cyclohexadec-8-yn-1-one C1CCCC#CCCCCCCC(=O)CCC1 5.200 21909245 PUBCHEM:(21909245) 2 235.206 710 11.830 731133183625545663 731117936537665490 9315 +1 1 0.092 0.092 -191.663 1.000 1.000 257.488 C19H22O5 [M + H]+ C19H23O5+ PYSIIZCKWCWZPP InChI=1S/C19H22O5/c1-20-15-8-13(9-16(12-15)21-2)6-7-14-10-17(22-3)19(24-5)18(11-14)23-4/h6-12H,1-5H3 5-[2-(3,5-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene COC1=CC(=CC(=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OC 4.000 9818893;54215251;44411947 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0164816);SUPERNATURAL:(SN0298734);MESH:(54215251);PUBCHEM:(9818893 54215251 44411947);PUBMED:(null) 19923014 331.154 710 11.830 731133202306975838 731117936697049058 9319 +1 1 0.107 0.131 -104.610 1.000 1.000 122.613 C14H12O4 [M + H]+ C14H13O4+ NPUWPQJIMKMGDE InChI=1S/C14H12O4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h1-8,15-18H 5-[2-(3,5-Dihydroxyphenyl)ethenyl]benzene-1,3-diol C1=C(C=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)O 2.800 10198725;54124178 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(10198725 54124178);DSSTox:(DTXSID401258232);PUBMED:(null) 137455730754 245.081 710 11.831 731133114000098813 731117936734797798 9320 +1 3 0.020 0.020 -319.982 0.208 0.073 57.295 C24H21ClN2O9 [M + H]+ C24H22ClN2O9+ NMBBWBQNKXZLSV InChI=1S/C24H21ClN2O9/c1-2-19(28)16-8-5-14(25)9-17(16)18-10-22(30)27(11-20(18)36-24(33,34)35)12-21(29)26-15-6-3-13(4-7-15)23(31)32/h3-11,33-35H,2,12H2,1H3,(H,26,29)(H,31,32) 4-[[2-[4-(5-Chloro-2-propanoylphenyl)-2-oxo-5-(trihydroxymethoxy)pyridin-1-yl]acetyl]amino]benzoic acid CCC(=O)C1=C(C=C(C=C1)Cl)C2=CC(=O)N(C=C2OC(O)(O)O)CC(=O)NC3=CC=C(C=C3)C(=O)O 0.600 142295977 PUBCHEM:(142295977) 2 517.101 710 11.831 731133189690509290 731117936772546538 9321 +1 1 0.972 0.972 -58.943 1.000 0.999 80.834 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.144 710 11.832 731133191242401780 731117936852238322 9323 +1 1 0.098 0.098 -297.625 1.000 1.000 99.639 C25H36O6 [M + H]+ C25H37O6+ RGDGFPUBWJTQHJ InChI=1S/C25H36O6/c1-18(9-6-10-19(2)13-8-14-21(4)24(28)29)11-7-12-20(3)15-16-31-25(30)22(5)17-23(26)27/h10-11,14-15,17H,6-9,12-13,16H2,1-5H3,(H,26,27)(H,28,29) Boletinin J CC(=CCCC(=CCOC(=O)C(=CC(=O)O)C)C)CCC=C(C)CCC=C(C)C(=O)O 6.000 11362497;72817143 COCONUT:(CNP0165037);TeroMol:(TKC013193);SUPERNATURAL:(SN0324419);PUBCHEM:(11362497 72817143);LOTUS:(Q104196565 Q77372769 Q105235776);PUBMED:(null) 279969858 433.259 710 11.832 731133197030541334 731117936894181366 9324 +1 1 0.070 0.147 -159.937 1.000 1.000 78.449 C23H26O7 [M + Na]+ C23H26NaO7+ NUYFKDBCHFKOBT InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-18-20(22(16)27-5)23(26)28-11-15-9-13(3)10-17(25)21(15)30-18/h6-7,9-10,12,19,25H,8,11H2,1-5H3 As-186B CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)C(CC(C)C)OC(=O)C)OC)C(=O)OC2 4.300 92142355;10341722;131673 COCONUT:(CNP0283936);NORMAN:(NS00097432);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(65444);SUPERNATURAL:(SN0255945);MESH:(131673 10341722);PUBCHEM:(92142355 10341722 131673);DSSTox:(DTXSID80928278);LOTUS:(Q27133890 Q77310240);GNPS:(CCMSLIB00000845212);PUBMED:(null);KNAPSACK:(NUYFKDBCHFKOBT-UHFFFAOYSA-N) 137777909878 437.158 710 11.832 731133197919733793 731117936814489582 9322 +1 1 0.111 0.111 -162.699 1.000 1.000 218.078 C21H18O5 [M + H]+ C21H19O5+ ATBYEQVRJIWXMU InChI=1S/C21H18O5/c1-11-12(2)25-19-10-18-14(7-15(11)19)8-16(21(22)26-18)13-5-6-17(23-3)20(9-13)24-4/h5-10H,1-4H3 6-(3,4-dimethoxyphenyl)-2,3-dimethyl-7H-furo[3,2-g]chromen-7-one CC1=C(OC2=C1C=C3C=C(C(=O)OC3=C2)C4=CC(=C(C=C4)OC)OC)C 4.700 4913754 COCONUT:(CNP0266580);SUPERNATURAL:(SN0014680);PUBCHEM:(4913754) 3145730 351.123 710 11.834 731133171701139232 731117937150033930 9330 +1 1 0.125 0.125 -101.744 1.000 1.000 290.430 C11H14O4 [M + H]+ C11H15O4+ DFUGWNKUOJIKNF InChI=1S/C11H14O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h4-6,8,12-13H,1H2,2-3H3 4-(1-hydroxyprop-2-en-1-yl)-2,6-dimethoxyphenol COC1=CC(=CC(=C1O)OC)C(C=C)O 1.500 162818189;92001001 COCONUT:(CNP0076072);SUPERNATURAL:(SN0064581);PUBCHEM:(162818189 92001001) 3145730 211.097 710 11.834 731133201547806790 731117937024204798 9327 +1 1 0.542 0.542 -149.362 1.000 1.000 233.413 C23H26O7 [M + H]+ C23H27O7+ VPSNRNADTQYGQE InChI=1S/C23H26O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12,20H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydrofuran-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(OC(=C1C)C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC 3.900 162897990;162897991 COCONUT:(CNP0165697);SUPERNATURAL:(SN0396790);PUBCHEM:(162897990 162897991);LOTUS:(Q105290977) 271581186 415.176 710 11.834 731133219868526871 731117937066147842 9328 +1 1 0.058 0.058 -186.549 1.000 0.500 209.919 C23H26O7 [M + H3N + H]+ C23H30NO7+ QMBQAUFXKZCNOT InChI=1S/C23H26O7/c1-25-18-11-15(12-19(26-2)22(18)29-5)7-9-17(24)10-8-16-13-20(27-3)23(30-6)21(14-16)28-4/h7-14H,1-6H3 (1E,4E)-1,5-bis(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC 3.900 1550385;2270635;383405 SUPERNATURAL:(SN0309120);PUBCHEM:(1550385 2270635 383405);DSSTox:(DTXSID60327624);PUBMED:(null) 137440002114 432.202 710 11.834 731133232824732008 731117937108090886 9329 +1 1 0.181 0.181 -394.992 1.000 1.000 136.329 C22H33NO4 [M + H]+ C22H34NO4+ TYUIQBSNZJOMTI InChI=1S/C22H33NO4/c1-16(2)22(9-11-27-21(4,5)14-22)8-10-23(17(3)24)13-18-6-7-19-20(12-18)26-15-25-19/h6-7,12,16H,8-11,13-15H2,1-5H3 N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}acetamide CC(C)C1(CCOC(C1)(C)C)CCN(CC2=CC3=C(C=C2)OCO3)C(=O)C 3.800 1751017;1751018;3722774 COCONUT:(CNP0376145);SUPERNATURAL:(SN0363741);PUBCHEM:(1751017 1751018 3722774) 3145730 376.249 710 11.834 731133161710306988 731117937187782670 9331 +1 1 0.083 0.083 -271.672 1.000 1.000 90.014 C32H38N2O6 [M + Na]+ C32H38N2NaO6+ JBMCIPKDRGGFDQ InChI=1S/C32H38N2O6/c35-29(33-17-13-27(14-18-33)21-25-7-3-1-4-8-25)23-39-31(37)11-12-32(38)40-24-30(36)34-19-15-28(16-20-34)22-26-9-5-2-6-10-26/h1-12,27-28H,13-24H2 bis[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-but-2-enedioate C1CN(CCC1CC2=CC=CC=C2)C(=O)COC(=O)C=CC(=O)OCC(=O)N3CCC(CC3)CC4=CC=CC=C4 4.700 5785869;3296634 PUBCHEM:(5785869 3296634) 2 569.265 710 11.835 731133179888420743 731117937229725714 9332 +1 1 0.015 0.015 -182.190 0.620 0.662 16.151 C24H24N2O4 [M + K]+ C24H24KN2O4+ FXXHAEFKJFVIBH InChI=1S/C24H24N2O4/c27-23(25-14-16-29-21-10-3-1-4-11-21)19-8-7-9-20(18-19)24(28)26-15-17-30-22-12-5-2-6-13-22/h1-13,18H,14-17H2,(H,25,27)(H,26,28) N~1~,N~3~-bis(2-phenoxyethyl)isophthalamide C1=CC=C(C=C1)OCCNC(=O)C2=CC(=CC=C2)C(=O)NCCOC3=CC=CC=C3 3.800 2225911 SUPERNATURAL:(SN0098478);PUBCHEM:(2225911);PUBMED:(null) 1048642 443.136 710 11.836 731133183428413364 731117937271668758 9333 +1 1 0.543 0.543 -71.459 1.000 1.000 263.609 C13H16O5 [M + H]+ C13H17O5+ FZDHQWVHJBIJBU InChI=1S/C13H16O5/c1-7(14)11-9(16-3)6-10(17-4)12(8(2)15)13(11)18-5/h6H,1-5H3 2,4-Diacetylphloroglucinol trimethyl ether CC(=O)C1=C(C(=C(C=C1OC)OC)C(=O)C)OC 1.200 73333011 PUBCHEM:(73333011) 2 253.107 710 11.836 731133214529177800 731117937309417498 9334 +1 1 0.171 0.171 -204.355 1.000 1.000 250.919 C22H22O6 [M + H]+ C22H23O6+ LBZSKXDZGMITHC InChI=1S/C22H22O6/c1-12(2)21(23)27-15-7-9-17-16(11-15)13(3)20(22(24)28-17)14-6-8-18(25-4)19(10-14)26-5/h6-12H,1-5H3 3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl 2-methylpropanoate CC1=C(C(=O)OC2=C1C=C(C=C2)OC(=O)C(C)C)C3=CC(=C(C=C3)OC)OC 4.200 7198809 COCONUT:(CNP0397711);SUPERNATURAL:(SN0201414);PUBCHEM:(7198809) 3145730 383.149 710 11.837 731133205633058946 731117937351360542 9335 +1 1 0.016 0.016 -393.209 1.000 0.542 106.112 C39H50N2O6 [M + H]+ C39H51N2O6+ MQENRFUNBLUASO InChI=1S/C39H50N2O6/c1-43-32-14-12-28(24-34(32)46-30-8-4-5-9-30)36(26-40)16-20-38(42,21-17-36)39(45-3)22-18-37(27-41,19-23-39)29-13-15-33(44-2)35(25-29)47-31-10-6-7-11-31/h12-15,24-25,30-31,42H,4-11,16-23H2,1-3H3 4-[4-Cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-methoxycyclohexyl]-1-(3-cyclopentyloxy-4-methoxyphenyl)-4-hydroxycyclohexane-1-carbonitrile COC1=C(C=C(C=C1)C2(CCC(CC2)(C3(CCC(CC3)(C#N)C4=CC(=C(C=C4)OC)OC5CCCC5)OC)O)C#N)OC6CCCC6 6.400 70191078 PUBCHEM:(70191078) 2 643.375 710 11.838 731133211035322557 731117937431052326 9337 +1 1 0.344 0.344 -108.181 1.000 1.000 117.764 C14H12O3 [M + H]+ C14H13O3+ SHGMIBFNVKEGBF InChI=1S/C14H12O3/c15-8-10-1-3-11(4-2-10)12-5-6-13-14(7-12)17-9-16-13/h1,3,5-8H,2,4,9H2 4-(1,3-Benzodioxol-5-yl)cyclohexa-1,3-diene-1-carbaldehyde C1CC(=CC=C1C=O)C2=CC3=C(C=C2)OCO3 2.300 144040661 PUBCHEM:(144040661) 2 229.086 710 11.838 731133217565853940 731117937389109282 9336 +1 1 0.051 0.051 -351.876 1.000 0.945 16.970 C39H50N2O6 [M + Na]+ C39H50N2NaO6+ HGWDETQBLOTZHH InChI=1S/C39H50N2O6/c1-27(42-25-29(3)46-37-19-11-33(40)12-20-37)23-44-35-15-7-31(8-16-35)39(5,6)32-9-17-36(18-10-32)45-24-28(2)43-26-30(4)47-38-21-13-34(41)14-22-38/h7-22,27-30H,23-26,40-41H2,1-6H3 4-[1-[1-[4-[2-[4-[2-[2-(4-Aminophenoxy)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxy]propan-2-yloxy]aniline CC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(C)OCC(C)OC3=CC=C(C=C3)N)OCC(C)OC4=CC=C(C=C4)N 8.100 23286749 PUBCHEM:(23286749) 2 665.357 710 11.838 731133218413103370 731117937464606762 9338 +1 1 0.014 0.014 -463.733 1.000 1.000 156.488 C32H38N2O6 [M + H]+ C32H39N2O6+ IMMMALLSYWTSAX InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,35H,13-18H2,1-4H3,(H,34,39)(H,37,38) (2R)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid CC(C)CC(=NCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O 5.200 137238785;135638422;135742651 COCONUT:(CNP0462579);PUBCHEM:(137238785 135638422 135742651);DSSTox:(DTXSID10679802) 137441050626 547.281 710 11.838 731133315142142924 731117937506549806 9339 +1 1 0.198 0.198 -349.975 1.000 0.999 126.854 C19H27N3O6 [M + Na]+ C19H27N3NaO6+ MXPQFLYNVLNUDN InChI=1S/C19H27N3O6/c23-18-16-2-1-3-17(20-16)19(24)22-6-10-27-14-12-25-8-4-21(18)5-9-26-13-15-28-11-7-22/h1-3H,4-15H2 Pyridinophane cryptand C1COCCOCCN2CCOCCOCCN1C(=O)C3=NC(=CC=C3)C2=O -0.600 6454246 MESH:(6454246);PUBCHEM:(6454246);DSSTox:(DTXSID90210691);PUBMED 137438953542 416.179 710 11.840 731133196736940043 731117937623990330 9342 +1 1 0.032 0.032 -288.018 1.000 1.000 132.751 C36H38N2O6 [M + H]+ C36H39N2O6+ LFFQVHXIFJLJSP InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3 Aromoline CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC 6.000 5320261;162920198;3246346;122728;362574 COCONUT:(CNP0189606);NORMAN:(NS00094121);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0203850);MESH:(362574);PUBCHEM:(5320261 162920198 3246346 122728 362574);DSSTox:(DTXSID30966226);LOTUS:(Q76085489 Q82948602 Q104888176);PUBMED:(null);KNAPSACK:(LFFQVHXIFJLJSP-UHFFFAOYSA-N) 137777905750 595.281 711 11.844 731133290836150999 731117937774985290 9346 +1 1 0.043 0.043 -568.125 1.000 1.000 137.366 C37H45N3O6 [M + H]+ C37H46N3O6+ VSGBYQMSJJFNBT InChI=1S/C37H45N3O6/c1-3-5-7-25-23-10-9-21-19-15-17-37(32(21)31(23)35(43)45-25)26(8-6-4-2)46-36(44)33(37)30(19)29-20-16-18-39-34(38)22(20)11-12-24(29)40-27(41)13-14-28(40)42/h7-8,13-14,19-22,24,29,32,34,39H,3-6,9-12,15-18,38H2,1-2H3 1-[1-Amino-5-[6,16-di(butylidene)-4,14-dioxo-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-dien-12-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]pyrrole-2,5-dione CCCC=C1C2=C(C3C(CC2)C4CCC35C(=CCCC)OC(=O)C5=C4C6C7CCNC(C7CCC6N8C(=O)C=CC8=O)N)C(=O)O1 3.800 163177966;163177965;163177967;163177968 COCONUT:(CNP0475371);SUPERNATURAL:(SN0445059);PUBCHEM:(163177966 163177965 163177967 163177968) 3145730 628.339 711 11.847 731133208489379985 731117937816928334 9347 +1 1 0.479 0.479 -190.106 1.000 1.000 146.476 C32H36N2O6 [M + H]+ C32H37N2O6+ ZQTGNEFTUYHAAU InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2 Nigramide P C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.300 163023494;11432734;72959348;132602695 COCONUT:(CNP0300526);SUPERNATURAL:(SN0477772);PUBCHEM:(163023494 11432734 72959348 132602695);LOTUS:(Q105381741 Q105381742) 271581186 545.265 711 11.849 731133349589961846 731117937858871378 9348 +1 1 0.060 0.060 -426.651 1.000 0.720 32.014 C33H36N2O6 [M + Na]+ C33H36N2NaO6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 579.248 711 11.849 731133201837213779 731117937896620118 9349 +1 1 0.427 0.427 -189.761 1.000 1.000 102.740 C33H36N2O6 [M + H]+ C33H37N2O6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 557.265 711 11.849 731133388362108300 731117937934368858 9350 +1 1 0.074 0.074 -205.303 1.000 1.000 224.482 C27H22O6 [M + H]+ C27H23O6+ TWWZIQPFPUBQKO InChI=1S/C27H22O6/c1-17-26(19-10-13-22(30-2)24(15-19)31-3)27(29)21-12-11-20(16-23(21)32-17)33-25(28)14-9-18-7-5-4-6-8-18/h4-16H,1-3H3 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 3-phenylprop-2-enoate CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C=CC3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC 5.300 1522945;1522946 COCONUT:(CNP0210318);SUPERNATURAL:(SN0362217);PUBCHEM:(1522945 1522946) 3145730 443.150 711 11.849 731133388018175356 731117938022449246 9351 +1 1 0.575 0.575 -70.267 1.000 1.000 185.041 C20H25NO3 [M + H]+ C20H26NO3+ BYKNKNBUHGFXQF InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2 1-[(2E,8E)-9-(3,4-Methylenedioxyphenyl)-2,8-Nonadienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3 4.400 14162526;131752411;72727697 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0319062);HMDB:(HMDB0038645 HMDB0302866);CHEBI:(70096 169098);SUPERNATURAL:(SN0038881);FooDB:(FDB006604 FDB018040);PUBCHEM:(14162526 131752411 72727697);DSSTox:(DTXSID101317685);LOTUS:(Q27138435 Q104949452 Q104949451);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 328.191 711 11.852 731133391046462871 731117938064392290 9353 +1 1 0.114 0.114 -176.239 1.000 1.000 75.137 C19H18O3 [M + H]+ C19H19O3+ PCCKAQNSDCEGBC InChI=1S/C19H18O3/c1-12(2)21-15-9-10-16-17(11-15)22-13(3)18(19(16)20)14-7-5-4-6-8-14/h4-12H,1-3H3 7-isopropoxy-2-methyl-3-phenyl-4H-chromen-4-one CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(C)C)C3=CC=CC=C3 4.728 746453 SUPERNATURAL:(SN0281363);PUBCHEM:(746453);PUBMED:(null) 1048642 295.133 711 11.853 731133180706310034 731117938106335334 9354 +1 1 -Infinity -Infinity -425.409 1.000 0.999 183.574 C21H21O5 [M + H]+ C21H22O5+ HPNZYKPWTKYGOS InChI=1S/C21H21O5/c1-14-3-7-16(8-4-14)20(22)25-13-19-18(11-12-24-19)26-21(23)17-9-5-15(2)6-10-17/h3-10,12,18-19H,11,13H2,1-2H3 3-O,5-O-Bis(4-methylbenzoyl)-2-deoxy-alpha-D-ribofuranosyl CC1=CC=C(C=C1)C(=O)OCC2C(C[CH]O2)OC(=O)C3=CC=C(C=C3)C 4.200 101842494 PUBCHEM:(101842494) 2 354.147 711 11.854 731133210007718044 731117938148278378 9355 +1 1 0.210 0.308 -130.185 1.000 1.000 219.743 C20H22O4 [M + H]+ C20H23O4+ CPRYHVRGHCAOEE InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5,7-12,19,21H,1,6H2,2-4H3 2-methoxy-4-[7-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]phenol CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)O)OC 4.400 101434748;101888119;162938795 COCONUT:(CNP0209034);SUPERNATURAL:(SN0052280);PUBCHEM:(101434748 101888119 162938795);LOTUS:(Q104967717 Q104967715) 271581186 327.160 711 11.854 731133210108381350 731117938190221422 9356 +1 1 0.052 0.052 -130.890 1.000 1.000 196.782 C12H12O3 [M + H]+ C12H13O3+ FNEKGFUDTMZXKA InChI=1S/C12H12O3/c1-15-12(14)5-3-2-4-10-6-8-11(13)9-7-10/h2-9,13H,1H3 methyl 5-(4-hydroxyphenyl)penta-2,4-dienoate COC(=O)C=CC=CC1=CC=C(C=C1)O 2.500 86086234;89513450;115023303 COCONUT:(CNP0255075);SUPERNATURAL:(SN0090222);PUBCHEM:(86086234 89513450 115023303) 3145730 205.086 711 11.855 731133186427340752 731117938236358770 9357 +1 1 0.040 0.040 -629.507 1.000 0.999 64.812 C33H38N2O7 [M + H]+ C33H39N2O7+ PUZGZFDZPYTBGL InChI=1S/C33H38N2O7/c36-29(20-25(18-23-10-4-1-5-11-23)34-31(37)22-40-26-14-8-3-9-15-26)28(19-24-12-6-2-7-13-24)35-33(38)42-30-21-41-32-27(30)16-17-39-32/h1-15,25,27-30,32,36H,16-22H2,(H,34,37)(H,35,38) [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-3-hydroxy-5-[(2-phenoxyacetyl)amino]-1,6-diphenylhexan-2-yl]carbamate C1COC2C1C(CO2)OC(=O)NC(CC3=CC=CC=C3)C(CC(CC4=CC=CC=C4)NC(=O)COC5=CC=CC=C5)O 4.800 5742970;44346730 BloodExposome:(5742970);PUBCHEM:(5742970 44346730);PUBMED:(null) 4194370 575.276 711 11.855 731133216127207657 731117938274107510 9358 +1 1 0.602 0.602 -78.445 1.000 0.500 208.844 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 711 11.856 731133201078044728 731117938316050554 9359 +1 1 0.931 0.931 -11.885 1.000 1.000 94.412 C16H19NO3 [M + H]+ C16H20NO3+ WHAAPCGHVWVUEX InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) Piperlonguminine CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.122 5320621;24180653;88780278;276752;24763329;24763330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030187);BloodExposome:(5320621);SUPERNATURAL:(SN0410048);MESH:(5320621);FooDB:(FDB002005);PUBCHEM:(5320621 24180653 88780278 276752 24763329 24763330);GNPS:(CCMSLIB00000080181);COCONUT:(CNP0230795);CHEBI:(173942);DSSTox:(DTXSID401021742);LOTUS:(Q15425267 Q105305172 Q104200215 Q105305175);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHAAPCGHVWVUEX-UHFFFAOYSA-N) 138301935742 274.144 711 11.856 731133215279958238 731117938353799294 9360 +1 1 0.044 0.044 -595.448 1.000 0.988 46.850 C35H45N3O7 [M + H]+ C35H46N3O7+ JZKIDLNRYBZYCZ InChI=1S/C35H45N3O7/c1-20(2)19-37-35-36-14-13-25(38-35)16-24-17-29-22-8-11-27(40)18-26(39)10-7-21-9-12-30(41)32(44-3)28(21)6-4-5-23(15-22)31(42)33(29)45-34(24)43/h9,12,15,20,24-25,27,34,40-43H,5,7-8,10-11,13-14,16-19H2,1-3H3,(H2,36,37,38) 7,15,22,25-tetrahydroxy-6-methoxy-21-({2-[(2-methylpropyl)amino]-1,4,5,6-tetrahydropyrimidin-4-yl}methyl)-23-oxatetracyclo[16.7.1.0⁵,¹⁰.0¹⁹,²⁴]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one CC(C)CNC1=NCCC(N1)CC2CC3=C(C(=C4CC#CC5=C(CCC(=O)CC(CCC3=C4)O)C=CC(=C5OC)O)O)OC2O 3.900 162874566;162874567;162874568 COCONUT:(CNP0139500);SUPERNATURAL:(SN0179477);PUBCHEM:(162874566 162874567 162874568) 3145730 620.334 711 11.856 731133220996794681 731117938450268290 9361 +1 1 0.703 0.703 -114.326 1.000 1.000 256.638 C21H22O5 [M + H]+ C21H23O5+ UIWUAELYQAENKN InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3 4-methoxy-6-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C(=C3)OC)OCO4 4.500 52326143;52326144;52326145;52326146;53438828;51136584;162929135;162929136;162929137;162929138;131751072 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0198932);HMDB:(HMDB0030716);CHEBI:(175555);SUPERNATURAL:(SN0371684);PUBCHEM:(52326143 52326144 52326145 52326146 53438828 51136584 162929135 162929136 162929137 162929138 131751072);DSSTox:(DTXSID20701542);GNPS:(CCMSLIB00000846663);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137492435050 355.154 711 11.858 731133232354969948 731117938504794246 9363 +1 1 0.036 0.036 -555.968 1.000 1.000 106.770 C34H40N2O7 [M + K]+ C34H40KN2O7+ JBSRYZJIKLVCLV InChI=1S/C34H40N2O7/c1-35-19-24-12-25(17-27(37)13-24)28(14-22-5-7-30(39)34(16-22)43-3)32(41)18-31(40)26(11-23-8-9-36-20-23)10-21-4-6-29(38)33(15-21)42-2/h4-9,12-13,15-17,20,26,28,31,35-40H,10-11,14,18-19H2,1-3H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-{3-hydroxy-5-[(methylamino)methyl]phenyl}-7-(1H-pyrrol-3-yl)heptan-3-one CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC)CC4=CNC=C4)O 4.100 162791360;162791362 COCONUT:(CNP0096181);SUPERNATURAL:(SN0161198);PUBCHEM:(162791360 162791362) 3145730 627.246 711 11.858 731133276147698291 731117938550931594 9364 +1 1 -Infinity -Infinity -217.319 1.000 1.000 70.463 C24H44NO9P [M + H]+ C24H45NO9P+ GCEQSFGJYHYSOQ InChI=1S/C24H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h7-10,21-22,26H,2-6,11-20,25H2,1H3,(H,28,29)(H,30,31) CCCCCCC=CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O 3.742 MiMeDB:(MMDBc0045172);LIPID:(LPS(18:2)) 5368709120 522.283 711 11.858 731133201761716305 731117938592874638 9365 +1 1 0.780 0.780 -106.959 1.000 1.000 132.345 C20H18O4 [M + H]+ C20H19O4+ NVTXHVICBMWICL InChI=1S/C20H18O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10H,11H2,1-3H3 5-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]-2H-1,3-benzodioxole CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC4=C(C=C3)OCO4 5.100 5315032;71436237 COCONUT:(CNP0171388);SUPERNATURAL:(SN0256594);PUBCHEM:(5315032 71436237);LOTUS:(Q105186413 Q105186414) 271581186 323.128 712 11.859 731133280048401033 731117938639011986 9366 +1 1 0.069 0.069 -178.530 1.000 1.000 196.861 C15H19NO [M + H]+ C15H20NO+ JLBTYPJRECBOEI InChI=1S/C15H19NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-7,9-10,12-13H,8,11,14H2,1H3 Deca-2E,4E,6Z,8Z-Tetraenoic Acid Piperideide CC=CC=CC=CC=CC(=O)N1CCCC=C1 3.300 163012805;14427409;131751450 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0288198);HMDB:(HMDB0033531);CHEBI:(188411);SUPERNATURAL:(SN0168333);FooDB:(FDB011590);PUBCHEM:(163012805 14427409 131751450);DSSTox:(DTXSID801196119);LOTUS:(Q105130606 Q105130607 Q105130605 Q105130608);PUBCHEMANNOTATIONDRUG:(null) 138297737258 230.154 712 11.862 731133219415542033 731117938685149334 9367 +1 1 0.163 0.163 -99.814 1.000 1.000 179.834 C15H22O2 [M + H]+ C15H23O2+ LYAROBKCULKRQB InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5,7,12-13H,6,8-9H2,1-4H3 CC1=CCC(CC1=O)C(C)CC(=O)C=C(C)C 3.358 TeroMol:(TKC036239) 8388608 235.170 712 11.865 731133220111796525 731117938731286682 9368 +1 1 0.047 0.047 -321.867 1.000 1.000 74.477 C34H52N2O4 [M + H]+ C34H53N2O4+ HCILJBJJZALOAL InChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38) 1,2-Bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamoyl)hydrazine CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NNC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C 8.800 102150399;61916 NORMAN:(NS00007562);PUBCHEM:(102150399 61916);DSSTox:(DTXSID6027979);PUBCHEMANNOTATIONFOOD:(null) 137573433346 553.401 712 11.865 731133205385594999 731117938773229726 9369 +1 1 0.100 0.100 -524.550 1.000 1.000 137.382 C34H40N2O7 [M - H2O + H]+ C34H39N2O6+ GCZMAMNLUPNIJZ InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3 3a-[6-({14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl}methyl)-2H-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-3-one CN1CC(=O)C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CN5CCC67CCC(CC6OC8=C(C=CC(=C78)C5)OC)O)OCO4 3.400 14707483;14707484;162879277 COCONUT:(CNP0144835);SUPERNATURAL:(SN0102381);PUBCHEM:(14707483 14707484 162879277);LOTUS:(Q105006579) 271581186 571.281 712 11.865 731133270724463166 731117938823561378 9370 +1 1 0.265 0.478 -159.279 1.000 0.333 122.642 C25H32O8 [M + H3N + H]+ C25H36NO8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 478.244 712 11.865 731133300411747077 731117938865504422 9371 +1 1 0.359 0.359 -160.365 1.000 1.000 218.571 C21H24O6 [M + H]+ C21H25O6+ YVRYZXAHRGGELT InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3 Kadsurin A CC1C(OC2(C1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 2.500 4485703;162028491;137705694;162973174;162973175;162973176;162973177;442885 COCONUT:(CNP0244838);CHEBI:(6098);SUPERNATURAL:(SN0461548);KEGG:(C10640);PUBCHEM:(4485703 162028491 137705694 162973174 162973175 162973176 162973177 442885);DSSTox:(DTXSID50331992);LOTUS:(Q105365894 Q27107067 Q105365903);PUBMED:(null);KNAPSACK:(YVRYZXAHRGGELT-UHFFFAOYSA-N) 137710535026 373.164 712 11.866 731133336910580798 731117938945196206 9373 +1 1 0.472 0.472 -163.314 1.000 0.825 65.566 C33H38N2O6 [M + H]+ C33H39N2O6+ CFMGHURNJYGOCF InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2 1-[4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 5.200 73100953;11786264 COCONUT:(CNP0422168);SUPERNATURAL:(SN0044337);PUBCHEM:(73100953 11786264);LOTUS:(Q104956733 Q104956731) 271581186 559.280 712 11.866 731133307789527936 731117938982944946 9374 +1 1 0.085 0.085 -153.124 0.995 0.998 106.642 C17H27N3O3 [M + Na]+ C17H27N3NaO3+ AKVNPBXPVBIQSP InChI=1S/C17H27N3O3/c1-5-18-17(19-10-12-6-7-12)20-11-13-8-14(21-2)16(23-4)15(9-13)22-3/h8-9,12H,5-7,10-11H2,1-4H3,(H2,18,19,20) 1-(Cyclopropylmethyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine CCNC(=NCC1=CC(=C(C(=C1)OC)OC)OC)NCC2CC2 2.200 111377042 PUBCHEM:(111377042) 2 344.194 712 11.867 731133230421395780 731117939112968382 9377 +1 1 0.046 0.046 -630.068 1.000 0.915 86.529 C29H39N5O5 [M + Na]+ C29H39N5NaO5+ KKCRHGGATFNVQS InChI=1S/C29H39N5O5/c1-19-16-34(20(2)18-35)28(37)23-10-7-11-24(32-27(36)21-12-14-30-15-13-21)26(23)39-25(19)17-33(3)29(38)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,25,35H,4-6,8-9,16-18H2,1-3H3,(H,31,38)(H,32,36) N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)C(=O)NC4CCCCC4)C(C)CO 2.600 44202654;73758855;44484381;44485005;44485589;44485642;44486210;44486810;44487369 CHEBI:(111502 113651 108748 108873 111822 111748);PUBCHEM:(44202654 73758855 44484381 44485005 44485589 44485642 44486210 44486810 44487369);PUBMED:(null) 98 560.284 712 11.867 731133260452612615 731117939075219642 9376 +1 1 0.111 0.111 -221.135 1.000 0.500 231.043 C23H28O6 [M + H]+ C23H29O6+ PYVVKTYHVHGNMI InChI=1S/C23H28O6/c1-7-8-17-9-11-20(21(13-17)26-5)28-15(2)23(29-16(3)24)18-10-12-19(25-4)22(14-18)27-6/h7-15,23H,1-6H3 Ligraminol C CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C=C2)OC)OC)OC(=O)C)OC 4.700 124651930;163190462;162899417;162899418;76372599;56599265 COCONUT:(CNP0167247);CHEBI:(69665);SUPERNATURAL:(SN0298834);PUBCHEM:(124651930 163190462 162899417 162899418 76372599 56599265);LOTUS:(Q105216814 Q105216816 Q105216815 Q27138006);PUBMED:(null) 271581282 401.197 712 11.867 731133423141277394 731117939029082294 9375 +1 1 0.394 0.394 -190.005 1.000 0.333 165.712 C24H30O7 [M + H3N + H]+ C24H34NO7+ SITDJJDXDVFCAP InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 38347535;38347541;38347547;38347552;9932416 COCONUT:(CNP0290230);SUPERNATURAL:(SN0346585);PUBCHEM:(38347535 38347541 38347547 38347552 9932416);LOTUS:(Q105254018);GNPS:(CCMSLIB00000845876);PUBMED:(null) 271585346 448.234 712 11.867 731133374906780951 731117939159105730 9378 +1 1 0.858 0.858 -75.928 1.000 1.000 83.868 C15H25NO [M + H]+ C15H26NO+ ZPSGREUUQGTKDE InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3 Neopellitorine B CCCCCC=CC=CC(=O)N1CCCCC1 4.100 21634287;11118018;73816694 COCONUT:(CNP0218603);SUPERNATURAL:(SN0476928);PUBCHEM:(21634287 11118018 73816694);LOTUS:(Q105381159 Q105381161 Q105381157 Q105381158);PUBMED:(null);KNAPSACK:(ZPSGREUUQGTKDE-UHFFFAOYSA-N) 271581266 236.201 712 11.867 731133205989574797 731117939238797514 9380 +1 1 -Infinity -Infinity -330.287 1.000 0.998 207.650 C19H21O5 [M + H]+ C19H22O5+ GWUJUKQQCYCIFW InChI=1S/C19H21O5/c1-22-17-9-14(13-6-4-5-7-13)8-15(11-18(20)23-2)16(10-17)12-19(21)24-3/h4-7,9,11-12,14H,8,10H2,1-3H3 COC1=CC(CC(=CC(=O)OC)C(=CC(=O)OC)C1)[C]2[CH][CH][CH][CH]2 3.200 46915622 PUBCHEM:(46915622) 2 330.147 712 11.867 731133287119997644 731117939196854470 9379 +1 1 0.207 0.340 -175.838 1.000 0.378 102.991 C25H32O8 [M + Na]+ C25H32NaO8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 483.199 712 11.868 731133251686517211 731117939284934862 9381 +1 3 0.039 0.039 -401.784 0.087 0.251 89.974 C16H19N7O3 [M + H]+ C16H20N7O3+ LWLOLQIXHMFYND InChI=1S/C16H19N7O3/c1-2-23-14-11(25-8-4-6-17)9-19-10(5-3-7-24)12(14)20-16(23)13-15(18)22-26-21-13/h9,24H,2,4,6-8,17H2,1H3,(H2,18,22) AKT Kinase Inhibitor CCN1C2=C(C(=NC=C2OCCCN)C#CCO)N=C1C3=NON=C3N -1.200 25023726 PUBCHEMANNOTATIONBIO;BloodExposome:(25023726);PUBCHEM:(25023726);DSSTox:(DTXSID80648505);PUBMED 137459925058 358.163 712 11.869 731133327557282827 731117939331072210 9382 +1 1 0.887 0.887 -60.693 1.000 0.500 234.860 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 712 11.869 731133244132575657 731117939419152602 9384 +1 1 0.225 0.225 -133.962 1.000 1.000 170.989 C21H26O4 [M + H]+ C21H27O4+ RUPBIDDOEFALGY InChI=1S/C21H26O4/c1-12-8-15-10-19(24-4)20(25-5)11-16(15)21(13(12)2)14-6-7-17(22)18(9-14)23-3/h6-7,9-13,21-22H,8H2,1-5H3 4-[(1R,2R,3R)-6,7-dimethoxy-2,3-dimethyl-tetralin-1-yl]-2-methoxy-phenol CC1CC2=CC(=C(C=C2C(C1C)C3=CC(=C(C=C3)O)OC)OC)OC 4.800 71593590 MESH:(71593590);PUBCHEM:(71593590);PUBMED:(null) 70 343.191 712 11.869 731133262000310802 731117939373015254 9383 +1 1 0.044 0.044 -474.334 0.997 0.725 83.576 C23H33NO4S [M + H]+ C23H34NO4S+ IPDUMYRKLCXLQE InChI=1S/C23H33NO4S/c1-19(2)7-6-8-20(3)14-17-28-22-11-9-21(10-12-22)13-16-24(4)23(25)15-18-29(5,26)27/h7,9-12,14-15,18H,6,8,13,16-17H2,1-5H3 N-(2-{4-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]phenyl}ethyl)-3-methanesulfonyl-N-methylprop-2-enamide CC(=CCCC(=CCOC1=CC=C(C=C1)CCN(C)C(=O)C=CS(=O)(=O)C)C)C 4.500 163002051;15460080 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0275921);SUPERNATURAL:(SN0151568);MESH:(15460080);PUBCHEM:(163002051 15460080);LOTUS:(Q105117181 Q105117179);PUBMED:(null) 288358470 420.221 712 11.869 731133220074047778 731117939456901342 9385 +1 1 0.078 0.078 -642.966 1.000 1.000 99.489 C38H49N3O6 [M + H]+ C38H50N3O6+ KAEFKXWEJJRUDR InChI=1S/C38H49N3O6/c1-5-27-10-12-35(47-26(2)42)23-34(43)20-29(30-11-13-36(44)37(21-30)46-4)8-6-15-40-38-22-31(14-16-41-38)28(9-7-17-45-3)19-33-25-39-24-32(33)18-27/h11,13-14,16,21-22,24,27-29,35,44H,5,7,9-10,12,15,17-20,23,25H2,1-4H3,(H,40,41) CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=C(C1)C=NC3)CCCOC)C4=CC(=C(C=C4)O)OC)OC(=O)C 4.600 163141717;163141718 COCONUT:(CNP0452652);SUPERNATURAL:(SN0180104);PUBCHEM:(163141717 163141718) 3145730 644.370 712 11.869 731133355990469799 731117939494650082 9386 +1 2 0.037 0.037 -225.347 0.325 0.145 71.456 C21H21NO6S [M + K]+ C21H21KNO6S+ VLSKYKLYGFQLBY InChI=1S/C21H21NO6S/c1-14(22-28-16(3)24)21(25)17-4-8-19(9-5-17)29-20-10-6-18(7-11-20)27-13-12-26-15(2)23/h4-11H,12-13H2,1-3H3 2-[4-[4-[(2Z)-2-acetyloxyiminopropanoyl]phenyl]sulfanylphenoxy]ethyl acetate CC(=NOC(=O)C)C(=O)C1=CC=C(C=C1)SC2=CC=C(C=C2)OCCOC(=O)C 3.500 58283540;152775863 PUBCHEM:(58283540 152775863) 2 454.071 712 11.870 731133281008896672 731117939532398822 9387 +1 1 0.114 0.114 -329.011 1.000 0.278 16.498 C33H38N2O6 [M + Na]+ C33H38N2NaO6+ LQEHCKYYIXQEBM InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38) (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid CCCOC1=CC=C(C=C1)C2C(C(CN2CC(=O)NC3=C(C=CC=C3CC)CC)C4=CC5=C(C=C4)OCO5)C(=O)O 3.700 21971337;23294714;5310991;101933292;155097996;68864020 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0260257);BloodExposome:(5310991);MESH:(5310991);PUBCHEM:(21971337 23294714 5310991 101933292 155097996 68864020);DSSTox:(DTXSID701102953);PUBMED:(null) 137459925070 581.262 712 11.870 731133378983644467 731117939570147562 9388 +1 3 0.024 0.031 -422.335 0.016 0.043 34.886 C28H33FN2O4 [M + H]+ C28H34FN2O4+ CGCYKCVCCXLWEB InChI=1S/C28H33FN2O4/c1-17(2)7-5-8-18(3)9-6-10-19(4)11-12-31-23-15-21(32)16-25(34)27(23)30-26-22(28(31)35)13-20(29)14-24(26)33/h7,9,11,13-16,30,32-34H,5-6,8,10,12H2,1-4H3 2-fluorinated diazepinomicin CC(=CCCC(=CCCC(=CCN1C2=C(C(=CC(=C2)O)O)NC3=C(C1=O)C=C(C=C3O)F)C)C)C 6.800 75107865;45272216 COCONUT:(CNP0440887);TeroMol:(TKC071181);SUPERNATURAL:(SN0044841);PUBCHEM:(75107865 45272216);PUBMED 11534402 481.249 712 11.871 731133393680485813 731117939607896302 9389 +1 1 0.031 0.031 -565.593 1.000 1.000 75.691 C25H50N4O4 [M + Na]+ C25H50N4NaO4+ FLYSXXVQOPKKGI InChI=1S/C25H50N4O4/c1-19-21(30)12-11-20(29-19)10-8-6-4-3-5-7-9-13-25(33,17-23(31)32)18-28-24(2)14-15-27-22(26)16-24/h19-22,27-30,33H,3-18,26H2,1-2H3,(H,31,32) 3-{[(2-amino-4-methylpiperidin-4-yl)amino]methyl}-3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid CC1C(CCC(N1)CCCCCCCCCC(CC(=O)O)(CNC2(CCNC(C2)N)C)O)O -0.200 162792065;162792066 COCONUT:(CNP0006787);SUPERNATURAL:(SN0089286);PUBCHEM:(162792065 162792066) 3145730 493.370 712 11.871 731133285492607680 731117939649839346 9390 +1 1 0.033 0.033 -642.696 1.000 1.000 90.037 C36H45N3O6 [M + H]+ C36H46N3O6+ NSHKRWLPXPEHTJ InChI=1S/C36H45N3O6/c1-38(18-10-22-43-29-15-16-32-34(26-29)45-33-14-6-5-13-31(33)35(32)40)27-28-11-9-12-30(25-28)44-36(41)37-17-7-3-2-4-8-19-39-20-23-42-24-21-39/h5-6,9,11-16,25-26H,2-4,7-8,10,17-24,27H2,1H3,(H,37,41) 3-[3-[N-Methyl-3-[(7-morpholinoheptyl)carbamoyloxy]benzylamino]propoxy]-9H-xanthene-9-one CN(CCCOC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3O2)CC4=CC(=CC=C4)OC(=O)NCCCCCCCN5CCOCC5 6.000 10416369 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(10416369);PUBMED:(null) 16777282 616.339 712 11.872 731133414022860409 731117939687588086 9391 +1 1 0.046 0.046 -238.323 0.999 0.979 87.851 C34H42O13 [M + H]+ C34H43O13+ DEJILVKACPKKNO InChI=1S/C34H42O13/c1-9-15(2)26(38)47-30-31(4,5)23(22(28(40)43-8)45-16(3)35)33(7)18-10-12-32(6)20(19(18)24(37)34(30,42)29(33)41)21(36)27(39)46-25(32)17-11-13-44-14-17/h9,11,13-14,18,21-25,30,36-37,42H,10,12H2,1-8H3 CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C(C4=C3C(C1(C2=O)O)O)O)C5=COC=C5)C)C)C(C(=O)OC)OC(=O)C)(C)C 2.269 TeroMol:(TKC054510) 8388608 659.272 712 11.873 731133348541385824 731117939729531130 9392 +1 3 0.055 0.055 -309.602 0.046 0.046 60.924 C24H19ClN4O2 [M + Na]+ C24H19ClN4NaO2+ VBRQOZLMGGUXDF InChI=1S/C24H19ClN4O2/c25-21-9-5-4-8-19(21)16-31-20-12-10-18(11-13-20)22-14-23(28-27-22)24(30)29-26-15-17-6-2-1-3-7-17/h1-15H,16H2,(H,27,28)(H,29,30) N-(benzylideneamino)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide C1=CC=C(C=C1)C=NNC(=O)C2=CC(=NN2)C3=CC=C(C=C3)OCC4=CC=CC=C4Cl 5.200 6888714;5534132;1539140 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(6888714 5534132 1539140) 67108866 453.109 712 11.873 731133304568302413 731117939771474174 9393 +1 1 -Infinity -Infinity -254.662 1.000 0.999 102.199 C17H20O13 [M + Na]+ C17H20NaO13+ BDMHIJMINHZUON InChI=1S/C17H20O13/c1-3-5-28-11(17(26)30-15(24)9(18)6-12(19)20)8-14(23)29-16(25)10(27-4-2)7-13(21)22/h3-4,9-11,18H,1-2,5-8H2,(H,19,20)(H,21,22) 4-[4-(3-Carboxy-2-ethenoxypropanoyl)oxy-4-oxo-2-prop-2-enoxybutanoyl]oxy-3-hydroxy-4-oxobutanoic acid C=CCOC(CC(=O)OC(=O)C(CC(=O)O)OC=C)C(=O)OC(=O)C(CC(=O)O)O -0.900 87288680 PUBCHEM:(87288680) 2 455.079 712 11.874 731133270191786547 731117939863748870 9395 +1 1 0.424 0.424 -188.085 1.000 1.000 157.418 C24H30O7 [M + Na]+ C24H30NaO7+ SITDJJDXDVFCAP InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 38347535;38347541;38347547;38347552;9932416 COCONUT:(CNP0290230);SUPERNATURAL:(SN0346585);PUBCHEM:(38347535 38347541 38347547 38347552 9932416);LOTUS:(Q105254018);GNPS:(CCMSLIB00000845876);PUBMED:(null) 271585346 453.189 712 11.875 731133386243984742 731117939905691914 9396 +1 1 0.123 0.153 -165.360 1.000 1.000 211.748 C16H23NO [M + H]+ C16H24NO+ RYVZYACBVYKUHD InChI=1S/C16H23NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h12-13,15H,8-11,14H2,1-3H3,(H,17,18) N-(2-methylpropyl)dodec-2-en-8,10-diynamide CC#CC#CCCCCC=CC(=O)NCC(C)C 4.200 73030614;11615704 COCONUT:(CNP0342741);SUPERNATURAL:(SN0338993);PUBCHEM:(73030614 11615704);LOTUS:(Q105248177 Q105248179);PUBMED:(null) 271581250 246.185 713 11.875 731133328488418325 731117939951829262 9397 +1 1 0.066 0.066 -339.940 1.000 1.000 89.488 C20H21FN2O3 [M + H]+ C20H22FN2O3+ GDDDHZNLRSVFKC InChI=1S/C20H21FN2O3/c21-16-7-5-15(6-8-16)17(24)13-22-9-11-23(12-10-22)14-20-25-18-3-1-2-4-19(18)26-20/h1-8,20H,9-14H2 1-(4-Fluorophenacyl)-4-piperonylpiperazine C1CN(CCN1CC2OC3=CC=CC=C3O2)CC(=O)C4=CC=C(C=C4)F 3.200 16611 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(16611);DSSTox:(DTXSID00944536) 137506062338 357.160 713 11.875 731133231063124303 731117939993772306 9398 +1 1 0.241 0.241 -215.989 1.000 0.990 51.616 C24H30O7 [M + K]+ C24H30KO7+ SITDJJDXDVFCAP InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 38347535;38347541;38347547;38347552;9932416 COCONUT:(CNP0290230);SUPERNATURAL:(SN0346585);PUBCHEM:(38347535 38347541 38347547 38347552 9932416);LOTUS:(Q105254018);GNPS:(CCMSLIB00000845876);PUBMED:(null) 271585346 469.163 713 11.876 731133353171897493 731117940073464090 9400 +1 3 0.222 0.222 -228.429 0.069 0.113 22.835 C33H46O17 [M + Na]+ C33H46NaO17+ GRXRDEUMYKYYAM InChI=1S/C33H46O17/c1-42-19-8-16(9-20(43-2)24(19)37)27-18(10-34)17(12-46-27)5-15-6-21(44-3)28(22(7-15)45-4)49-31-29(26(39)25(38)23(11-35)48-31)50-32-30(40)33(41,13-36)14-47-32/h6-9,17-18,23,25-27,29-32,34-41H,5,10-14H2,1-4H3 5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-(4-{[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2,6-dimethoxyphenoxy)-2-(hydroxymethyl)oxane-3,4-diol COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)OC)CC4COC(C4CO)C5=CC(=C(C(=C5)OC)O)OC -0.700 163025449;101615364;101615365 COCONUT:(CNP0302946);SUPERNATURAL:(SN0113749);PUBCHEM:(163025449 101615364 101615365);LOTUS:(Q105016823 Q105016825) 271581186 737.261 713 11.877 731133395559534038 731117940224459046 9403 +1 1 -Infinity -Infinity -283.002 1.000 0.098 113.201 C19H31N2O9 [M + Na]+ C19H31N2NaO9+ BXSYJDGWQLOSOT InChI=1S/C19H31N2O9/c1-13(22)27-11-29-16(24)9-20(10-17(25)30-12-28-14(2)23)8-15-7-18(3,4)21(26)19(15,5)6/h15H,7-12H2,1-6H3 [[2,2,5,5-Tetramethyl-3-[[bis[2-(acetoxymethoxy)-2-oxoethyl]amino]methyl]pyrrolizino]oxy]radical CC(=O)OCOC(=O)CN(CC1CC(N(C1(C)C)[O])(C)C)CC(=O)OCOC(=O)C 1.300 102209734 PUBCHEM:(102209734) 2 454.192 713 11.877 731133424256962288 731117940153155874 9402 +1 1 0.065 0.065 -281.777 0.948 0.983 76.505 C17H16FNO2 [M + Na]+ C17H16FNNaO2+ CCYDRVQORPGDRH InChI=1S/C17H16FNO2/c1-2-21-16-10-8-15(9-11-16)19-17(20)12-5-13-3-6-14(18)7-4-13/h3-12H,2H2,1H3,(H,19,20) N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide CCOC1=CC=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)F 4.000 874782;874783 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(874782 874783) 67108866 308.105 713 11.877 731133334540799003 731117940266402090 9405 +1 3 0.071 0.071 -692.216 0.061 0.027 7.868 C44H71NO9 [M + H]+ C44H72NO9+ WWYKWFIXNRRKKH InChI=1S/C44H71NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-37(47)40(49)36(32-53-44-43(52)42(51)41(50)38(31-46)54-44)45-39(48)26-21-15-12-13-17-22-33-27-29-35(30-28-33)34-23-18-16-19-24-34/h16,18-19,23-24,27-30,36-38,40-44,46-47,49-52H,2-15,17,20-22,25-26,31-32H2,1H3,(H,45,48) N-[8-([1,1'-biphenyl]-4-yl)octanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=C(C=C2)C3=CC=CC=C3)O)O 9.300 25105080;25134868 CHEBI:(139211);PUBCHEM:(25105080 25134868) 34 758.523 713 11.877 731133424928050942 731117940308345134 9406 +1 1 0.004 0.004 -389.084 1.000 1.000 41.407 C13H24FNO2 [M + Na]+ C13H24FNNaO2+ YRDHCIUFLFZDBX InChI=1S/C13H24FNO2/c1-7-10(14)8-11(9(2)3)15-12(16)17-13(4,5)6/h8-9,11H,7H2,1-6H3,(H,15,16) tert-butyl N-[(3S)-5-fluoro-2-methylhept-4-en-3-yl]carbamate CCC(=CC(C(C)C)NC(=O)OC(C)(C)C)F 3.500 89550013;123291711 PUBCHEM:(89550013 123291711) 2 268.168 713 11.877 731133425930489605 731117940346093874 9407 +1 1 0.514 0.514 -68.395 1.000 1.000 266.154 C14H16O3 [M + H]+ C14H17O3+ SXVWISLKTAUXGO InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3 Citreoviripyrone B CC=CC=CC=CC1=C(C(=CC(=O)O1)OC)C 2.700 163054157;102193198 COCONUT:(CNP0339341);MiMeDB:(MMDBc0006577);SUPERNATURAL:(SN0358252);PUBCHEM:(163054157 102193198);LOTUS:(Q77375093 Q105263363) 1345323010 233.117 713 11.877 731133429172686613 731117940388036918 9408 +1 1 0.400 0.400 -106.699 1.000 1.000 126.185 C16H14O5 [M + H]+ C16H15O5+ RDGVKXBPKHLLRX InChI=1S/C16H14O5/c1-3-13-15(20-9-18-13)5-11(1)7-17-8-12-2-4-14-16(6-12)21-10-19-14/h1-6H,7-10H2 Bis[3,4-(methylenedioxy)benzyl] ether C1OC2=C(O1)C=C(C=C2)COCC3=CC4=C(C=C3)OCO4 3.044 10613185 PUBCHEM:(10613185) 2 287.092 713 11.878 731133364261637364 731117940425785658 9409 +1 1 0.068 0.068 -445.232 1.000 1.000 74.613 C26H37NO7 [M + H]+ C26H38NO7+ IKRHUEZVUOIRSJ InChI=1S/C26H37NO7/c1-6-13-27(14-7-8-15-28)18(2)24(19-9-11-21(29)12-10-19)34-26(30)20-16-22(31-3)25(33-5)23(17-20)32-4/h9-12,16-18,24,28-29H,6-8,13-15H2,1-5H3 2-[(4-Hydroxybutyl)(propyl)amino]-1-(4-hydroxyphenyl)propyl 3,4,5-trimethoxybenzoate CCCN(CCCCO)C(C)C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC 4.300 51541 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(51541);DSSTox:(DTXSID20992776) 137506062338 476.265 713 11.878 731133272779672148 731117940501283134 9410 +1 5 0.065 0.065 -161.354 0.021 0.082 1.532 C10H11F2N3O5 [M + H]+ C10H12F2N3O5+ ACJBRJPIXUBTKC InChI=1S/C10H11F2N3O5/c11-4-1-15(9(19)6(14-4)8(13)18)10-5(12)7(17)3(2-16)20-10/h1,3,5,7,10,16-17H,2H2,(H2,13,18) 6-Fluoro-4-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxamide C1=C(N=C(C(=O)N1C2C(C(C(O2)CO)O)F)C(=O)N)F -0.900 144683691;123328047;90333528;90333530;90339364 PUBCHEM:(144683691 123328047 90333528 90333530 90339364) 2 292.073 713 11.878 731133233466460540 731117940539031874 9412 +1 2 0.052 0.062 -332.467 0.156 0.012 114.920 C23H25N3O5 [M + Na]+ C23H25N3NaO5+ NOIMPGHNNDQLQX InChI=1S/C23H25N3O5/c1-29-15-7-10-19(20(13-15)30-2)25-22(27)14-31-16-8-9-18-17(12-16)23(28)26-11-5-3-4-6-21(26)24-18/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,25,27) N-(2,4-dimethoxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide COC1=CC(=C(C=C1)NC(=O)COC2=CC3=C(C=C2)N=C4CCCCCN4C3=O)OC 2.500 17571930 COCONUT:(CNP0199029);SUPERNATURAL:(SN0250959);PUBCHEM:(17571930) 3145730 446.168 713 11.878 731133269663304234 731117940614529354 9414 +1 1 0.036 0.036 -244.392 1.000 1.000 126.037 C27H24O6 [M - H2O + H]+ C27H23O5+ QNDJNFMNFPFSEZ InChI=1S/C27H24O6/c1-27(2,3)18-7-11-20(12-8-18)32-24-16-31-23-15-21(13-14-22(23)25(24)28)33-26(29)17-5-9-19(30-4)10-6-17/h5-16H,1-4H3 3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate CC(C)(C)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)OC(=O)C4=CC=C(C=C4)OC 6.300 1591062 COCONUT:(CNP0175020);SUPERNATURAL:(SN0309937);PUBCHEM:(1591062) 3145730 427.154 713 11.878 731133281331858090 731117940576780614 9413 +1 1 0.134 0.134 -429.564 1.000 1.000 222.015 C29H31NO6 [M + H]+ C29H32NO6+ XNUJHMNNQFNNNH InChI=1S/C29H31NO6/c1-5-35-25-13-9-20(15-22(25)17-27(31)32)29(19-7-11-24(12-8-19)30(3)4)21-10-14-26(36-6-2)23(16-21)18-28(33)34/h7-16H,5-6,17-18H2,1-4H3,(H-,31,32,33,34)/p+1 N-[4-[(3-Carboxylatomethyl-4-ethoxyphenyl)(3-carboxymethyl-4-ethoxyphenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methylmethanaminium CCOC1=C(C=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC(=C(C=C3)OCC)CC(=O)O)CC(=O)O 4.300 3022296 NORMAN:(NS00091250);PUBCHEM:(3022296) 262146 490.223 713 11.878 731133447304662967 731117940727775570 9416 +1 1 0.043 0.043 -325.625 1.000 0.170 31.667 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ WXSSVJXPONXCFP InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2 Dipiperamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.800 85117276;10348020 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0226335);HMDB:(HMDB0039456);SUPERNATURAL:(SN0422849);FooDB:(FDB019057);PUBCHEM:(85117276 10348020);LOTUS:(Q105314902 Q105314903 Q105314901);PUBCHEMANNOTATIONDRUG:(null) 858783754 593.263 713 11.878 731133249597753797 731117940769718614 9418 +1 1 0.184 0.184 -220.503 1.000 0.681 60.868 C28H28N2O4 [M + H]+ C28H29N2O4+ JSEIMHDGTBPSHV InChI=1S/C28H28N2O4/c31-26(19-33-21-8-2-1-3-9-21)30-16-14-20(15-17-30)18-29-28(32)27-22-10-4-6-12-24(22)34-25-13-7-5-11-23(25)27/h1-13,20,27H,14-19H2,(H,29,32) N-((1-(2-phenoxyacetyl)piperidin-4-yl)methyl)-9H-xanthene-9-carboxamide C1CN(CCC1CNC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)C(=O)COC5=CC=CC=C5 4.400 49688605 PUBCHEM:(49688605) 2 457.212 713 11.879 731133274025380456 731117940849410398 9420 +1 1 0.221 0.221 -128.023 1.000 1.000 204.256 C13H16O2 [M + H]+ C13H17O2+ FLSIHRBYEUUNFL InChI=1S/C13H16O2/c1-4-6-10-8-12(15-3)9-11(7-5-2)13(10)14/h4-5,8-9,14H,1-2,6-7H2,3H3 Phenol, 2,6-diallyl-4-methoxy- COC1=CC(=C(C(=C1)CC=C)O)CC=C 3.700 96532 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(96532);DSSTox:(DTXSID40214129);PUBMED:(null) 137506062402 205.123 713 11.879 731133273056496223 731117940891353442 9421 +1 1 0.293 0.293 -122.174 1.000 1.000 85.257 C27H24O6 [M + Na]+ C27H24NaO6+ PFRUAYMHRZRHPH InChI=1S/C27H24O6/c1-16-7-17(2)10-21(9-16)30-15-26(28)33-20-5-6-23-24(13-20)31-14-25(27(23)29)32-22-11-18(3)8-19(4)12-22/h5-14H,15H2,1-4H3 [3-(3,5-Dimethylphenoxy)-4-oxochromen-7-yl] 2-(3,5-dimethylphenoxy)acetate CC1=CC(=CC(=C1)OCC(=O)OC2=CC3=C(C=C2)C(=O)C(=CO3)OC4=CC(=CC(=C4)C)C)C 6.200 1667844 PUBCHEM:(1667844) 2 467.147 713 11.879 731133280195201683 731117940937490790 9422 +1 1 0.173 0.173 -132.163 1.000 1.000 104.819 C18H14O7 [M + H]+ C18H15O7+ IEEZTGLEXNATJJ InChI=1S/C18H14O7/c1-9(19)24-18-16(22)15-13(21)7-12(23-2)8-14(15)25-17(18)10-3-5-11(20)6-4-10/h3-8,20-21H,1-2H3 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl acetate CC(=O)OC1=C(OC2=CC(=CC(=C2C1=O)O)OC)C3=CC=C(C=C3)O 3.000 44207404 COCONUT:(CNP0263955);SUPERNATURAL:(SN0143254);PUBCHEM:(44207404);LOTUS:(Q110192987) 271581186 343.082 713 11.880 731133278274210430 731117940979433834 9423 +1 1 0.117 0.117 -244.398 1.000 1.000 232.398 C27H24O6 [M + H]+ C27H25O6+ PBXOTQWYLMQFLF InChI=1S/C27H24O6/c1-16(2)18-10-8-17(9-11-18)14-24-26(28)20-13-12-19(15-23(20)33-24)32-27(29)25-21(30-3)6-5-7-22(25)31-4/h5-16H,1-4H3 3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate CC(C)C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OC(=O)C4=C(C=CC=C4OC)OC 6.100 4366510;1754488 COCONUT:(CNP0377748);SUPERNATURAL:(SN0281228);PUBCHEM:(4366510 1754488) 3145730 445.165 713 11.880 731133301510654774 731117941025571182 9424 +1 1 -Infinity -Infinity -291.911 1.000 0.999 47.604 C17H13O4 [M + H]+ C17H14O4+ MBJAFDQMKUSRNX InChI=1S/C17H13O4/c1-2-11(18)14-9-5-3-7-12(19)15(9)17(21)16-10(14)6-4-8-13(16)20/h3-8,19-20H,2H2,1H3 [(10-Propionyl-1,8-dihydroxy-9-oxo-9,10-dihydroanthracen)-10-yl]radical CCC(=O)C1=C2C=CC=C(C2=C(C3=C1C=CC=C3O)[O])O 4.100 102059150 PUBCHEM:(102059150) 2 282.089 713 11.880 731133284846684853 731117941105262966 9426 +1 1 0.369 0.369 -174.957 1.000 0.333 170.601 C21H20O4 [M + H]+ C21H21O4+ SQHGDMJYNROBOW InChI=1S/C21H20O4/c1-5-6-15-7-9-18-17(11-15)13(2)21(25-18)16-8-10-19(24-14(3)22)20(12-16)23-4/h5-12H,1-4H3 2-methoxy-4-[3-methyl-5-(prop-1-en-1-yl)-1-benzofuran-2-yl]phenyl acetate CC=CC1=CC2=C(C=C1)OC(=C2C)C3=CC(=C(C=C3)OC(=O)C)OC 5.100 162882812 COCONUT:(CNP0148797);SUPERNATURAL:(SN0352491);PUBCHEM:(162882812) 3145730 337.144 713 11.881 731133301233830688 731117941189149054 9428 +1 1 0.089 0.089 -146.342 1.000 0.500 162.451 C13H14O3 [M + H]+ C13H15O3+ NKUGIFTZCJFJTF InChI=1S/C13H14O3/c1-9(5-4-6-11(3)14)12-8-7-10(2)13(15)16-12/h4-8H,1-3H3 CC1=CC=C(OC1=O)C(=CC=CC(=O)C)C 2.500 163111564 COCONUT:(CNP0431948);TeroMol:(TKC056690);SUPERNATURAL:(SN0248281);PUBCHEM:(163111564) 11534338 219.102 713 11.881 731133306896141156 731117941147206010 9427 +1 1 -Infinity -Infinity -253.775 1.000 1.000 207.467 C18H17O5 [M + H]+ C18H18O5+ YZKPZWIKGMGPQN InChI=1S/C18H17O5/c1-21-14-9-13(17(19)22-2)10-16(18(20)23-3)15(11-14)12-7-5-4-6-8-12/h4-11H,1-3H3 COC1=CC(=CC(=C([CH]1)C2=CC=CC=C2)C(=O)OC)C(=O)OC 2.700 134982264 PUBCHEM:(134982264) 2 314.115 713 11.881 731133291490462435 731117941319172490 9431 +1 1 0.034 0.034 -128.111 1.000 1.000 131.076 C13H12O2 [M + H]+ C13H13O2+ LWWOWQZGAGVVEU InChI=1S/C13H12O2/c1-7-4-5-10-11(6-7)13(15)9(3)8(2)12(10)14/h4-6H,1-3H3 2,3,6-trimethyl-1,4-dihydronaphthalene-1,4-dione CC1=CC2=C(C=C1)C(=O)C(=C(C2=O)C)C 2.600 88562 COCONUT:(CNP0115309);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0217627);MESH:(88562);PUBCHEM:(88562);DSSTox:(DTXSID90174466);PUBMED:(null) 137509208134 201.091 713 11.881 731133436613381960 731117941273035142 9430 +1 1 0.078 0.101 -520.421 1.000 0.999 127.882 C32H43N5O5 [M + Na]+ C32H43N5NaO5+ PBUNVLRHZGSROC InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38) N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene-4-carboxamide CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O 3.100 124524806;124774847;124774848;124774849;162474760;23844145;23874515;146159808;100925708;522609;12899069;12899071;12899077;93473064;93473065;93473066;93473067;130359941;114948;159730;122130144;57074804;44124460;44272237 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0074766);NORMAN:(NS00008222);HMDB:(HMDB0251310);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(114948 522609 12899069);CHEBI:(59919);SUPERNATURAL:(SN0281128);MESH:(114948 522609 12899069);PUBCHEM:(124524806 124774847 124774848 124774849 162474760 23844145 23874515 146159808 100925708 522609 12899069 12899071 12899077 93473064 93473065 93473066 93473067 130359941 114948 159730 122130144 57074804 44124460 44272237);DSSTox:(DTXSID5048689);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996270 600.316 713 11.882 731133417130839707 731117941361115534 9432 +1 1 -Infinity -Infinity -238.437 1.000 0.995 209.188 C33H61NO14 [M + H]+ C33H62NO14+ LAXHYFAAHWVAOF InChI=1S/C33H61NO14/c1-30(2)41-15-26(16-42-30)37-11-24(12-38-27-17-43-31(3,4)44-18-27)35-9-23(34)10-36-25(13-39-28-19-45-32(5,6)46-20-28)14-40-29-21-47-33(7,8)48-22-29/h23-29H,9-22,34H2,1-8H3 1-[1-[(2,2-Dimethyl-1,3-dioxane-5-yl)oxymethyl]-2-[(2,2-dimethyl-1,3-dioxane-5-yl)oxy]ethyloxymethyl]-2-[1-[(2,2-dimethyl-1,3-dioxane-5-yl)oxymethyl]-2-[(2,2-dimethyl-1,3-dioxane-5-yl)oxy]ethyloxy]ethane-1-amine CC1(OCC(CO1)OCC(COC2COC(OC2)(C)C)OCC(COC(COC3COC(OC3)(C)C)COC4COC(OC4)(C)C)N)C -0.400 59260194 PUBCHEM:(59260194) 2 696.417 713 11.882 731133423325826787 731117941403058578 9433 +1 1 0.074 0.074 -420.785 1.000 1.000 128.987 C36H42N2O6 [M + H]+ C36H43N2O6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 599.312 713 11.885 731133403616792097 731117941486944666 9435 +1 1 0.055 0.055 -413.628 0.999 0.000 23.005 C36H42N2O6 [M + Na]+ C36H42N2NaO6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 621.293 713 11.885 731133468548812968 731117941520499102 9436 +1 1 0.377 0.377 -316.796 0.980 0.578 58.470 C27H39NO8 [M + H]+ C27H40NO8+ DKAJJLPTJBSTIK InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32) 17-Hydroxy-Isomigrastatin CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C)OC)O 1.700 101765558;162901717;162901718;10118106;73000108;11540678 COCONUT:(CNP0169871);SUPERNATURAL:(SN0067810);PUBCHEM:(101765558 162901717 162901718 10118106 73000108 11540678);LOTUS:(Q104982960 Q75067880) 271581186 506.276 713 11.889 731133307005193076 731117941562442146 9437 +1 1 0.050 0.076 -428.906 1.000 0.276 72.144 C33H36N2O7 [M + H]+ C33H37N2O7+ UWMHVHMFWIPGJZ InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3 (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O 4.400 5036808;6254527;6254528;5914554;97956600;97956601;98318370;98318373;3757516 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5036808 6254527 6254528 5914554 97956600 97956601 98318370 98318373 3757516) 67108866 573.261 714 11.893 731133542834131692 731117941658911142 9438 +1 1 0.470 0.879 -68.834 1.000 1.000 173.465 C20H27NO3 [M + H]+ C20H28NO3+ KXYVTCVLCVPQKR InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22) Pipercallosine CC(C)CNC(=O)C=CC=CCCCCC1=CC2=C(C=C1)OCO2 5.100 5372201;585533 COCONUT:(CNP0283579);CHEBI:(69685);SUPERNATURAL:(SN0198449);PUBCHEM:(5372201 585533);LOTUS:(Q27138026 Q105147599);PUBMED:(null);KNAPSACK:(KXYVTCVLCVPQKR-UHFFFAOYSA-N) 271581298 330.207 714 11.898 731133298239097593 731117941755380142 9441 +1 1 0.050 0.050 -548.001 1.000 1.000 100.530 C33H43NO7 [M + H]+ C33H44NO7+ ATZAQCPGJKBUFC InChI=1S/C33H43NO7/c1-20(11-16-25-22(3)10-7-17-33(25,4)5)8-6-9-21(2)18-27(35)34-24-14-12-23(13-15-24)19-26-28(36)29(37)30(38)31(41-26)32(39)40/h6,8-9,11-16,18,26,28-31,36-38H,7,10,17,19H2,1-5H3,(H,34,35)(H,39,40) 6-{4-[(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoylamino]-benzyl}-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)CC3C(C(C(C(O3)C(=O)O)O)O)O)C)C 5.500 100941744;10257346;44460654 BloodExposome:(100941744);MESH:(100941744);PUBCHEM:(100941744 10257346 44460654);PUBMED:(null) 4194374 566.312 714 11.898 731133460487360584 731117941801517490 9442 +1 2 0.010 0.010 -423.266 0.082 0.024 35.598 C17H30N2O3 [M + Na]+ C17H30N2NaO3+ TYGRYYOCZCPLIN InChI=1S/C17H30N2O3/c20-16-14(19-13-8-2-1-3-9-13)11-22-15(16)10-18-17(21)12-6-4-5-7-12/h12-16,19-20H,1-11H2,(H,18,21) N-{[4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl}cyclopentanecarboxamide C1CCC(CC1)NC2COC(C2O)CNC(=O)C3CCCC3 2.200 75367071;162868903 COCONUT:(CNP0132973);SUPERNATURAL:(SN0363329);PUBCHEM:(75367071 162868903);PUBMED 3145794 333.216 714 11.899 731133345383074902 731117941881209274 9444 +1 1 0.204 0.377 -234.307 1.000 0.994 73.548 C20H27NO3 [M + Na]+ C20H27NNaO3+ PAXQNYHJDFKFEU InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22) 9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2 4.919 74435504;25255091 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0275302);HMDB:(HMDB0033448);CHEBI:(174438);SUPERNATURAL:(SN0280430);FooDB:(FDB011486);PUBCHEM:(74435504 25255091);DSSTox:(DTXSID101316344);LOTUS:(Q76534183 Q105204933);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 352.189 714 11.899 731133303674915650 731117941923152318 9445 +1 1 0.063 0.063 -284.811 1.000 0.932 140.000 C20H27NO3 [M + K]+ C20H27KNO3+ JEAKQFBLRLFHPL InChI=1S/C20H27NO3/c1-2-3-4-5-6-7-8-9-10-19-21-18(20(23)24-19)15-16-11-13-17(22)14-12-16/h11-15,22H,2-10H2,1H3 CCCCCCCCCCC1=NC(=CC2=CC=C(C=C2)O)C(=O)O1 6.200 154585445;163139294 COCONUT:(CNP0451158);SUPERNATURAL:(SN0162948);PUBCHEM:(154585445 163139294);LOTUS:(Q113959520) 271581186 368.163 714 11.900 731133309978954635 731117942002844102 9447 +1 1 0.384 0.631 -325.340 1.000 1.000 157.216 C27H31NO6 [M + H]+ C27H32NO6+ HAOKTXOIGZTZHY InChI=1S/C27H31NO6/c1-31-21-10-8-19(16-23(21)32-2)26-20-5-3-4-12-27(20,30)13-14-28(26)25(29)11-7-18-6-9-22-24(15-18)34-17-33-22/h6-11,15-16,20,26,30H,3-5,12-14,17H2,1-2H3 3-(2H-1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]prop-2-en-1-one COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O)OC 4.100 127254134;6569002;163076637;16399386;124385448;124405188;3771511 COCONUT:(CNP0377923);SUPERNATURAL:(SN0120332);PUBCHEM:(127254134 6569002 163076637 16399386 124385448 124405188 3771511) 3145730 466.223 714 11.901 731133506121388471 731117942082535886 9449 +1 1 0.137 0.137 -248.547 1.000 1.000 161.049 C22H34N2O3 [M + H]+ C22H35N2O3+ RYHZUKQHDXEMQV InChI=1S/C22H34N2O3/c1-17(2)27-20-10-8-19(14-21(20)26-4)9-11-22(25)23-15-18(3)16-24-12-6-5-7-13-24/h8-11,14,17-18H,5-7,12-13,15-16H2,1-4H3,(H,23,25) 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide CC(C)OC1=C(C=C(C=C1)C=CC(=O)NCC(C)CN2CCCCC2)OC 4.000 55982893;133848008 PUBCHEM:(55982893 133848008) 2 375.265 714 11.901 731133442103725951 731117942128673234 9450 +1 4 0.188 0.188 -190.136 0.151 0.200 100.830 C16H17ClFN3O2 [M + K]+ C16H17ClFKN3O2+ BKRVAUOSXCGKKI InChI=1S/C16H17ClFN3O2/c1-10-12(8-20-21(10)2)4-6-16(23)19-9-15(22)11-3-5-13(17)14(18)7-11/h3-8,15,22H,9H2,1-2H3,(H,19,23) (E)-N-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide CC1=C(C=NN1C)C=CC(=O)NCC(C2=CC(=C(C=C2)Cl)F)O 1.900 109894198 PUBCHEM:(109894198) 2 376.061 714 11.902 731133327058160641 731117942166421974 9451 +1 1 0.107 0.107 -290.403 1.000 0.000 89.701 C35H40N2O7 [M + H]+ C35H41N2O7+ QAXITPGBONUSKB InChI=1S/C35H40N2O7/c1-3-42-28-14-11-26(12-15-28)33(38)31-32(37(35(40)34(31)39)18-8-17-36-19-21-41-22-20-36)27-13-16-29(30(23-27)43-4-2)44-24-25-9-6-5-7-10-25/h5-7,9-16,23,32,38H,3-4,8,17-22,24H2,1-2H3 4-[(4-Ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC(=C(C=C4)OCC5=CC=CC=C5)OCC)O 5.100 4470191;6119001 PUBCHEM:(4470191 6119001) 2 601.292 714 11.903 731133453013110782 731117942246113758 9453 +1 1 0.088 0.088 -198.419 0.925 0.867 27.413 C15H18O2 [M + Na]+ C15H18NaO2+ DLXLLGBRYIRLPH InChI=1S/C15H18O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2 2-(3-oxo-3-phenylpropyl)cyclohexan-1-one C1CCC(=O)C(C1)CCC(=O)C2=CC=CC=C2 2.600 712460;712462;2751330 COCONUT:(CNP0068946);PUBCHEM:(712460 712462 2751330);DSSTox:(DTXSID80372833);PUBMED:(null) 137441050690 253.120 714 11.904 731133314303282114 731117942283862498 9454 +1 4 0.016 0.016 -427.215 0.046 0.035 92.311 C18H24N6O3 [M + Na]+ C18H24N6NaO3+ PYEYOUDHDVXHAG InChI=1S/C18H24N6O3/c1-25-15-5-3-2-4-14(15)19-16-20-17(23-6-10-26-11-7-23)22-18(21-16)24-8-12-27-13-9-24/h2-5H,6-13H2,1H3,(H,19,20,21,22) N-(2-methoxyphenyl)-4,6-bis(4-morpholinyl)-1,3,5-triazin-2-amine COC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCOCC3)N4CCOCC4 2.000 7192031 CHEBI:(92972);PUBCHEM:(7192031);PUBMED:(null) 98 395.179 714 11.905 731133465524719751 731117942321611238 9455 +1 1 0.088 0.088 -143.246 1.000 1.000 243.143 C13H14O2 [M + H]+ C13H15O2+ IWINLURPOFHRBJ InChI=1S/C13H14O2/c1-9(2)6-5-7-10(3)12-8-11(4)15-13(12)14/h6,8,11H,3H2,1-2,4H3 5-methyl-3-(6-methylhepta-1,5-dien-3-yn-2-yl)-2,5-dihydrofuran-2-one CC1C=C(C(=O)O1)C(=C)C#CC=C(C)C 3.700 163018969;10081567 COCONUT:(CNP0295151);SUPERNATURAL:(SN0157022);PUBCHEM:(163018969 10081567);LOTUS:(Q105121657) 271581186 203.107 714 11.905 731133407785930306 731117942363554282 9456 +1 1 0.363 0.657 -60.607 1.000 1.000 241.588 C15H16O2 [M + H]+ C15H17O2+ GTSCJRHAZCEOEN InChI=1S/C15H16O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,12,14H,3-4,7H2,1-2H3 6,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,9bH-azuleno[4,5-b]furan-2-one CC1=C2C=CC(=C2C3C(CC1)C(=C)C(=O)O3)C 1.800 21668647;162928780;10911317;73819175 COCONUT:(CNP0198570);TeroMol:(TKC035423);SUPERNATURAL:(SN0115090);PUBCHEM:(21668647 162928780 10911317 73819175);LOTUS:(Q105019394) 279969794 229.123 714 11.906 731133465453416570 731117942409691630 9457 +1 1 0.371 0.371 -136.523 1.000 1.000 222.028 C21H22O4 [M + H]+ C21H23O4+ TVNNKYFSPAYFHJ InChI=1S/C21H22O4/c1-12-13(2)17(15-4-6-19-21(8-15)25-11-23-19)9-16(12)14-3-5-18-20(7-14)24-10-22-18/h3-8,12-13,16-17H,9-11H2,1-2H3 5-[4-(2H-1,3-benzodioxol-5-yl)-2,3-dimethylcyclopentyl]-2H-1,3-benzodioxole CC1C(C(CC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 5.300 162968024;162968025;73774559 COCONUT:(CNP0239490);SUPERNATURAL:(SN0361170);PUBCHEM:(162968024 162968025 73774559) 3145730 339.160 714 11.907 731133320166919145 731117942489383414 9459 +1 1 0.023 0.023 -204.779 0.418 0.468 6.191 C11H15NO6 [M + H]+ C11H16NO6+ WJKBLCUQNVHPKU InChI=1S/C11H15NO6/c1-4-18-11(17)12(5-7(2)9(13)14)6-8(3)10(15)16/h5-6H,4H2,1-3H3,(H,13,14)(H,15,16) CCOC(=O)N(C=C(C)C(=O)O)C=C(C)C(=O)O 0.600 156963667;88344119;54433909 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0257806);BloodExposome:(54433909);PUBCHEM:(156963667 88344119 54433909);PUBMED:(null) 20971594 258.098 714 11.908 731133322146630644 731117942527132154 9460 +1 3 0.124 0.124 -336.291 0.015 0.008 70.899 C27H32FN3O3 [M + Na]+ C27H32FN3NaO3+ PLJNDMBSRDOIEP InChI=1S/C27H32FN3O3/c1-17(2)31-25(33)22-9-7-6-8-21(22)23(26(34)29(4)5)27(31)12-14-30(15-13-27)24(32)20-11-10-19(28)16-18(20)3/h6-11,16-17,23H,12-15H2,1-5H3 1'-(4-fluoro-2-methylbenzoyl)-N,N-dimethyl-1-oxo-2-propan-2-ylspiro[4H-isoquinoline-3,4'-piperidine]-4-carboxamide CC1=C(C=CC(=C1)F)C(=O)N2CCC3(CC2)C(C4=CC=CC=C4C(=O)N3C(C)C)C(=O)N(C)C 3.400 137919570 SUPERNATURAL:(SN0288561);PUBCHEM:(137919570) 1048578 488.229 714 11.908 731133336394681399 731117942606823938 9462 +1 2 -Infinity -Infinity -102.754 0.253 0.494 116.239 C8H20N5OP [M + H]+ C8H21N5OP+ AVIQASGYAGSRFL InChI=1S/C8H20N5OP/c1-5-12(6-2)15(14,11-10-9)13(7-3)8-4/h5-8H2,1-4H3 Tetraethyl-diamidoazidophosphate CCN(CC)P(=O)(N=[N+]=[N-])N(CC)CC 2.600 13310593 PUBCHEM:(13310593) 2 234.147 714 11.908 731133313640582072 731117942724264462 9465 +1 2 0.019 0.019 -304.946 0.257 0.620 82.320 C33H38N4O6 [M + H]+ C33H39N4O6+ ADACNVCALQIDAE InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,34-35H,1,8-15H2,2-6H3,(H,38,39)(H,40,41) 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid CCC1=C(C(=NC1=O)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=NC(=O)C(=C4C=C)C)C)CCC(=O)O)CCC(=O)O)C)C 3.200 44241500 PUBCHEMANNOTATIONBIO;PUBCHEM:(44241500) 16777218 587.287 714 11.908 731133336046554151 731117942648766982 9463 +1 1 0.007 0.007 -107.400 1.000 1.000 237.123 C15H17O2 [M + H]+ C15H18O2+ XONBPCRUCHEHFW InChI=1S/C15H17O2/c1-10(2)17-13-7-5-6-12-8-11(3)9-14(16-4)15(12)13/h5,7-10H,1-4H3 CC1=CC2=C=CC=C([C]2C(=C1)OC)OC(C)C 2.200 102063329 PUBCHEM:(102063329) 2 230.131 714 11.908 731133350265244801 731117942686515722 9464 +1 1 0.055 0.055 -161.736 0.941 0.947 19.185 C20H12N2O3 [M + H]+ C20H13N2O3+ LCEVOWBTRGTTAG InChI=1S/C20H12N2O3/c23-15-9-14-18(22-13-8-4-3-7-12(13)21-14)17-16(15)19(24)10-5-1-2-6-11(10)20(17)25/h1-9,21-23H 7-Hydroxy-5,14-dihydronaphtho[3,2-a]phenazine-8,13-dione C1=CC=C2C(=C1)C(=O)C3=C(C=C4C(=C3C2=O)NC5=CC=CC=C5N4)O 4.100 44420298 PUBCHEMANNOTATIONBIO;PUBCHEM:(44420298);PUBMED 16777282 329.092 714 11.908 731133316983442397 731117942803956246 9467 +1 2 0.357 0.357 -160.076 0.033 0.028 65.013 C16H15O7Si [M + H]+ C16H16O7Si+ HTSHOIWNHUUZHM InChI=1S/C16H15O7Si/c1-21-10-24(22-13-8-4-2-6-11(13)15(17)18)23-14-9-5-3-7-12(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20) COC[Si](OC1=CC=CC=C1C(=O)O)OC2=CC=CC=C2C(=O)O 2.320 53422707 NORMAN:(NS00060634);PUBCHEM:(53422707) 262146 348.066 715 11.909 731133348746906732 731117942841704986 9468 +1 1 0.142 0.142 -356.385 1.000 1.000 142.895 C28H31NO6 [M + H]+ C28H32NO6+ AHTQDECRPMPTOZ InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3 N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC 4.700 3137717;1853672;1853673 COCONUT:(CNP0342818);SUPERNATURAL:(SN0006018);PUBCHEM:(3137717 1853672 1853673) 3145730 478.223 715 11.909 731133471140892861 731117943013671466 9472 +1 1 0.105 0.105 -270.688 0.980 0.971 98.602 C23H37NO9 [M + H]+ C23H38NO9+ DJXFJMHIWASFGE InChI=1S/C23H37NO9/c1-15(25)32-20-14-21(33-16(2)26)19(12-13-23(28)30-4)18(20)11-10-17(24-31-5)8-6-7-9-22(27)29-3/h18-21H,6-14H2,1-5H3 Cyclopentaneoctanoic acid, 3,5-bis(acetyloxy)-epsilon-(methoxyimino)-2-(3-methoxy-3-oxopropyl)-, methyl ester CC(=O)OC1CC(C(C1CCC(=NOC)CCCCC(=O)OC)CCC(=O)OC)OC(=O)C 2.000 9602659;5370551;575648 PUBCHEM:(9602659 5370551 575648) 2 472.253 715 11.911 731134279148399017 731117943131111990 9475 +1 1 0.954 0.954 -93.741 1.000 1.000 210.584 C20H23NO3 [M + H]+ C20H24NO3+ XWQSYLYFCJTIEL InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2 9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.000 50994144;129858538;73155234;131752410;11964516 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0177296);HMDB:(HMDB0038644);CHEBI:(70088 70098);SUPERNATURAL:(SN0442088);FooDB:(FDB018039);PUBCHEM:(50994144 129858538 73155234 131752410 11964516);DSSTox:(DTXSID701141373);LOTUS:(Q27138437 Q105343734);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 326.176 715 11.911 731133352932822157 731117943252746818 9478 +1 1 0.166 0.166 -83.120 1.000 1.000 275.139 C14H18O [M + H]+ C14H19O+ HCGLSNXCQRJVMY InChI=1S/C14H18O/c1-10(2)11-4-6-14(3)7-5-13(15)9-12(14)8-11/h5,7,9,11H,1,4,6,8H2,2-3H3 4a-methyl-7-(prop-1-en-2-yl)-2,4a,5,6,7,8-hexahydronaphthalen-2-one CC(=C)C1CCC2(C=CC(=O)C=C2C1)C 3.600 15726782;162837858 COCONUT:(CNP0099050);SUPERNATURAL:(SN0121666);PUBCHEM:(15726782 162837858);PUBMED:(null) 3145794 203.143 715 11.912 731133354434383008 731117943298884166 9479 +1 1 0.418 0.418 -49.464 1.000 1.000 257.339 C15H18O2 [M - H2O + H]+ C15H17O+ HOKNRQOXIXGZDY InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,11-14H,1,3-4,6-7H2,2H3 Isodehydrocostus Lactone CC1=CCC2C1C3C(CCC2=C)C(=C)C(=O)O3 2.400 5318545;21093319;10933292;71466332 COCONUT:(CNP0200170);TeroMol:(TKC035454);CHEBI:(81376);SUPERNATURAL:(SN0131143);KEGG:(C17913);PUBCHEM:(5318545 21093319 10933292 71466332);LOTUS:(Q27155314);PUBMED:(null);KNAPSACK:(HOKNRQOXIXGZDY-UHFFFAOYSA-N) 279970162 213.128 715 11.912 731133356044995761 731117943336632906 9480 +1 1 0.342 0.342 -71.991 1.000 0.999 121.299 C16H12O3 [M + H]+ C16H13O3+ MJNSCBRFDOIVIE InChI=1S/C16H12O3/c17-8-2-4-12-3-1-5-13(9-12)14-6-7-15-16(10-14)19-11-18-15/h1-10H,11H2 3-[3-(1,3-Benzodioxol-5-yl)phenyl]prop-2-enal C1OC2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C=CC=O 3.546 163192815 SUPERNATURAL:(SN0227391);PUBCHEM:(163192815);LOTUS:(Q105165538) 269484034 253.086 715 11.912 731133362718133464 731117943374381646 9481 +1 1 0.159 0.159 -380.343 0.875 0.000 60.487 C41H46N2O6 [M + H]+ C41H47N2O6+ ZYMIFHAZFZEIBB InChI=1S/C41H46N2O6/c1-39(2,31-9-13-33-29(21-31)23-42(25-44-33)17-15-27-7-11-35-37(19-27)48-40(3,4)46-35)32-10-14-34-30(22-32)24-43(26-45-34)18-16-28-8-12-36-38(20-28)49-41(5,6)47-36/h7-14,19-22H,15-18,23-26H2,1-6H3 3-[2-(2,2-Dimethyl-1,3-benzodioxol-5-yl)ethyl]-6-[2-[3-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine CC1(OC2=C(O1)C=C(C=C2)CCN3CC4=C(C=CC(=C4)C(C)(C)C5=CC6=C(C=C5)OCN(C6)CCC7=CC8=C(C=C7)OC(O8)(C)C)OC3)C 8.800 139491146 PUBCHEM:(139491146) 2 663.343 715 11.912 731133363968036071 731117943412130386 9482 +1 1 0.197 0.197 -348.925 1.000 1.000 110.693 C21H23NO3 [M + H]+ C21H24NO3+ QMNOZJIYDNZIST InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3 1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3 4.000 3059679 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3059679);DSSTox:(DTXSID90998260) 137506062338 338.176 715 11.913 731133478900355332 731117943550542430 9485 +1 5 0.186 0.186 -99.316 0.013 0.014 13.994 C9H16F2O6 [M + H]+ C9H17F2O6+ BZTNBXHYTRRYRX InChI=1S/C9H16F2O6/c1-14-2-3-15-4-5-16-6-7-17-9(10,11)8(12)13/h2-7H2,1H3,(H,12,13) 2,2-Difluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetic acid COCCOCCOCCOC(C(=O)O)(F)F 0.000 104559664 PUBCHEM:(104559664) 2 259.098 715 11.913 731133381818994014 731117943663788650 9488 +1 2 0.043 0.043 -366.001 0.039 0.014 77.293 C26H30FN5O3 [M + H]+ C26H31FN5O3+ ZVHBITZKQQRSAT InChI=1S/C26H30FN5O3/c1-16-7-22(32-6-5-26(15-33,25(32)35)20-3-4-20)11-23(30-16)24(34)28-12-17-8-18(10-21(27)9-17)19-13-29-31(2)14-19/h7-11,13-14,20,25,33,35H,3-6,12,15H2,1-2H3,(H,28,34) 4-[(2R,3S)-3-cyclopropyl-2-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylpyridine-2-carboxamide CC1=CC(=CC(=N1)C(=O)NCC2=CC(=CC(=C2)F)C3=CN(N=C3)C)N4CCC(C4O)(CO)C5CC5 3.200 166449365 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(166449365) 16777218 480.242 715 11.914 731133387435167090 731117943705731694 9489 +1 1 -Infinity -Infinity -194.088 1.000 0.141 117.903 C11H20NOS [M + H]+ C11H21NOS+ CDYVJRMVWYJSBF InChI=1S/C11H20NOS/c1-6-14-9-7-10(2,3)12(13)11(4,5)8-9/h6,9H,1,7-8H2,2-5H3 CC1(CC(CC(N1[O])(C)C)SC=C)C 2.700 140670845 PUBCHEM:(140670845) 2 215.134 715 11.916 731133364542655745 731117943844143738 9492 +1 1 0.548 0.548 -79.551 1.000 1.000 292.325 C15H20O3 [M - H2O + H]+ C15H19O2+ PZQLQSNITGNRMK InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3 2Alpha-Hydroxy-Eudesm-3,11(13)-Dien-12,8Beta-Olide CC1=C(CCC2(C1CC3C(C2)OC(=O)C3=C)C)O 2.300 163105616;163105617 COCONUT:(CNP0425692);SUPERNATURAL:(SN0299449);PUBCHEM:(163105616 163105617);LOTUS:(Q105217089);KNAPSACK:(PZQLQSNITGNRMK-UHFFFAOYSA-N) 271581202 231.138 715 11.916 731133364098059504 731117943944807042 9494 +1 1 0.029 0.039 -628.170 0.999 0.932 49.556 C34H46O9 [M + H]+ C34H47O9+ ZOAMDCABMCQPSO InChI=1S/C34H46O9/c1-18(35)42-22-15-21-20(30(5,6)28(22)39)11-12-24-31(7)16-23(43-19(2)36)27(32(31,8)17-26(38)33(21,24)9)34(10,41)25(37)13-14-29(3,4)40/h11,13-15,21,23-24,27,40-41H,12,16-17H2,1-10H3 8-(acetyloxy)-1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl acetate CC(=O)OC1CC2(C3CC=C4C(C3(C(=O)CC2(C1C(C)(C(=O)C=CC(C)(C)O)O)C)C)C=C(C(=O)C4(C)C)OC(=O)C)C 2.800 162905340;162905341;162905342;6445270;78410568 COCONUT:(CNP0173685);TeroMol:(TKC081174);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0475630);PUBCHEM:(162905340 162905341 162905342 6445270 78410568) 78643202 599.323 715 11.921 731133408968724045 731117944167105162 9496 +1 1 0.914 0.927 -22.496 1.000 1.000 214.159 C20H25NO3 [M + H]+ C20H26NO3+ BPSWISYORIWKCT InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22) Retrofractamide A CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2 4.522 85366440;11012859 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0192538);HMDB:(HMDB0033447);BloodExposome:(11012859);CHEBI:(168909);SUPERNATURAL:(SN0032066);MESH:(11012859);FooDB:(FDB011485);PUBCHEM:(85366440 11012859);DSSTox:(DTXSID901316243);LOTUS:(Q76416447 Q104943850);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931630 328.191 715 11.923 731133414702337669 731117944217436814 9497 +1 1 0.241 0.241 -78.030 1.000 1.000 145.693 C15H24O [M - H2O + H]+ C15H23+ DGKLUHYAEJEIKG InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h5-6,12-14,16H,7-9H2,1-4H3 CC1=CCC(CC2C1CC=C2C)C(C)(C)O 3.672 TeroMol:(TKC035338) 8388608 203.180 715 11.924 731133388106255751 731117944301322902 9499 +1 1 0.252 0.252 -168.461 1.000 0.500 140.330 C17H27NO [M + H]+ C17H28NO+ BQSJNUCEQQSAKU InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19) Dodeca-2E,4E,8Z,10E-Tetraenoic Acid 2-Methylbutylamide CCC(C)CNC(=O)C=CC=CCCC=CC=CC 4.600 5367637;162885251;557378;54576105;54576323 COCONUT:(CNP0151615);SUPERNATURAL:(SN0032874);PUBCHEM:(5367637 162885251 557378 54576105 54576323);LOTUS:(Q104944545 Q104944548) 271581186 262.217 716 11.925 731133380183215432 731117944339071642 9500 +1 1 0.274 0.274 -147.123 1.000 1.000 144.044 C15H23NO [M + H]+ C15H24NO+ KCDOVRRODRAKCG InChI=1S/C15H23NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-3,6-7,9,12H,4-5,8,10-11,13-14H2,1H3 Deca-2E,4E,8Z-Trienoic Acid Piperidide CC=CCCC=CC=CC(=O)N1CCCCC1 3.300 163073268;14427413 COCONUT:(CNP0370028);SUPERNATURAL:(SN0181608);PUBCHEM:(163073268 14427413);LOTUS:(Q105138679 Q105138681) 271581186 234.186 716 11.928 731133380921412946 731117944385208990 9501 +1 1 0.015 0.015 -219.263 0.952 0.914 7.222 C12H24FNO2 [M + Na]+ C12H24FNNaO2+ PZAOGZJCIQLYBW InChI=1S/C12H24FNO2/c1-3-14(11-13)9-10-16-12(15-2)7-5-4-6-8-12/h3-11H2,1-2H3 N-ethyl-N-(fluoromethyl)-2-(1-methoxycyclohexyl)oxyethanamine CCN(CCOC1(CCCCC1)OC)CF 2.500 25217623;57694911 PUBCHEM:(25217623 57694911) 2 256.167 716 11.929 731133381563141462 731117944422957730 9502 +1 1 0.032 0.032 -158.358 1.000 1.000 226.765 C21H24O6 [M + H]+ C21H25O6+ LZHVOKULRMBYGJ InChI=1S/C21H24O6/c1-22-16-10-14(11-17(23-2)20(16)26-5)8-7-9-15-12-18(24-3)21(27-6)19(13-15)25-4/h8-13H,1-6H3 1,3-Bis(3,4,5-trimethoxyphenyl)-1,2-propanediene COC1=CC(=CC(=C1OC)OC)C=C=CC2=CC(=C(C(=C2)OC)OC)OC 3.600 10451905 PUBCHEM:(10451905) 2 373.164 716 11.930 731133394435460543 731117944460706470 9503 +1 1 0.030 0.030 -475.701 0.999 0.135 28.645 C43H48N2O7 [M + Na]+ C43H48N2NaO7+ DJZSBUMJICNUPS InChI=1S/C43H48N2O7/c1-6-44(7-2)29-18-24-33(28(5)26-29)40(47)34-14-10-12-16-36(34)42(49)51-31-20-22-32(23-21-31)52-43(50)37-17-13-11-15-35(37)41(48)38-25-19-30(27-39(38)46)45(8-3)9-4/h10-19,24-27,31-32,46H,6-9,20-23H2,1-5H3 [4-[2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoyl]oxycyclohexyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate CCN(CC)C1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OC3CCC(CC3)OC(=O)C4=CC=CC=C4C(=O)C5=C(C=C(C=C5)N(CC)CC)O)C 9.600 142905830 PUBCHEM:(142905830) 2 727.336 716 11.933 731133401796464151 731117944498455210 9504 +1 1 0.002 0.002 -460.848 1.000 0.677 91.733 C43H48N2O7 [M + H]+ C43H49N2O7+ AMABIXJTEDTIGE InChI=1S/C43H48N2O7/c46-27-38(25-33-20-22-40(23-21-33)51-29-35-16-8-3-9-17-35)44-41(47)26-36-18-10-11-19-37(24-32-12-4-1-5-13-32)43(49)52-31-39(45-42(36)48)30-50-28-34-14-6-2-7-15-34/h1-17,20-23,36-39,46H,18-19,24-31H2,(H,44,47)(H,45,48) 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide C1C=CCC(C(=O)NC(COC(=O)C1CC2=CC=CC=C2)COCC3=CC=CC=C3)CC(=O)NC(CC4=CC=C(C=C4)OCC5=CC=CC=C5)CO 5.900 6608095;6608097;5166423 PUBCHEM:(6608095 6608097 5166423) 2 705.354 716 11.937 731133392912928168 731117944540398254 9505 +1 1 0.079 0.079 -374.639 1.000 1.000 179.426 C18H29N3O4 [M + Na]+ C18H29N3NaO4+ ZLDDZZMJRUFHTG InChI=1S/C18H29N3O4/c1-24-15-12-14(13-16(25-2)18(15)23)6-7-17(22)21-11-4-3-9-20-10-5-8-19/h6-7,12-13,20,23H,3-5,8-11,19H2,1-2H3,(H,21,22) N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide COC1=CC(=CC(=C1O)OC)C=CC(=O)NCCCCNCCCN 0.900 129847081;162850535 COCONUT:(CNP0112721);SUPERNATURAL:(SN0473364);PUBCHEM:(129847081 162850535);LOTUS:(Q105378850) 271581186 374.205 716 11.938 731133418607234737 731117944578146994 9506 +1 1 0.445 0.493 -142.308 1.000 1.000 219.197 C22H28O5 [M + H]+ C22H29O5+ KKYNVNUZEODDKF InChI=1S/C22H28O5/c1-7-8-16-9-10-18(19(12-16)23-3)27-15(2)11-17-13-20(24-4)22(26-6)21(14-17)25-5/h7,9-10,12-15H,1,8,11H2,2-6H3 1,2,3-trimethoxy-5-{2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propyl}benzene CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2)CC=C)OC 5.200 52316236;52316237;51136383 COCONUT:(CNP0391384);NORMAN:(NS00097211);SUPERNATURAL:(SN0188444);PUBCHEM:(52316236 52316237 51136383);GNPS:(CCMSLIB00000847249) 3411970 373.201 716 11.939 731133439629086558 731117944615895734 9507 +1 1 0.171 0.271 -138.114 1.000 1.000 227.309 C21H20O6 [M + H]+ C21H21O6+ FDZBBZYLKUYPLZ InChI=1S/C21H20O6/c1-12(22)11-26-15-6-7-16-13(2)20(21(23)27-18(16)10-15)14-5-8-17(24-3)19(9-14)25-4/h5-10H,11H2,1-4H3 3-(3,4-dimethoxyphenyl)-4-methyl-7-(2-oxopropoxy)-2H-chromen-2-one CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)C)C3=CC(=C(C=C3)OC)OC 3.100 7198316 COCONUT:(CNP0407435);SUPERNATURAL:(SN0083141);PUBCHEM:(7198316) 3145730 369.134 717 11.943 731133392183119261 731117944699781822 9509 +1 1 0.092 0.092 -150.536 1.000 1.000 56.828 C22H24O7 [M + Na]+ C22H24NaO7+ AYTYMCIIRBKYNI InChI=1S/C22H24O7/c1-6-7-26-21-16(24-4)10-14-12(2)18(29-19(14)22(21)25-5)13-8-15(23-3)20-17(9-13)27-11-28-20/h6,8-10,12,18H,1,7,11H2,2-5H3 (7S8S)-D-53'5'-Trimethoxy-34-Methylenedioxy-8.1'7.O.6'4'.O.7'-Neolignan CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC4=C(C(=C3)OC)OCO4 4.100 162908098;162908099;15126685 COCONUT:(CNP0176714);SUPERNATURAL:(SN0019006);PUBCHEM:(162908098 162908099 15126685);LOTUS:(Q104921376) 271581186 423.142 717 11.943 731133395676974560 731117944737530562 9510 +1 1 0.376 0.376 -102.621 1.000 1.000 278.642 C11H12O4 [M + H]+ C11H13O4+ CDICDSOGTRCHMG InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 Sinapaldehyde COC1=CC(=CC(=C1O)OC)C=CC=O 1.400 16109953;5280802;5352903;153710440;10987510;119216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0258301);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5280802);SUPERNATURAL:(SN0042630 SN0042631);MESH:(5280802);FooDB:(FDB001515);PUBCHEM:(16109953 5280802 5352903 153710440 10987510 119216);COCONUT:(CNP0165715);METACYC:(SINAPALDEHYDE);PLANTCYC:(SINAPALDEHYDE);CHEBI:(27949);KEGG:(C05610);DSSTox:(DTXSID10863340 DTXSID201016569 DTXSID901233504);LOTUS:(Q63392287 Q2288772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(CDICDSOGTRCHMG-UHFFFAOYSA-N) 138503391614 209.081 717 11.943 731133411887959651 731117944653644474 9508 +1 1 0.060 0.060 -287.835 1.000 0.998 238.358 C29H28O7 [M + H]+ C29H29O7+ POXCDQNGAHXIEU InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 6.600 1757893;3680577 COCONUT:(CNP0378958);SUPERNATURAL:(SN0291299);PUBCHEM:(1757893 3680577) 3145730 489.191 717 11.944 731133443366211466 731117944779473606 9511 +1 1 0.367 0.367 -143.101 1.000 1.000 217.212 C22H24O7 [M + H]+ C22H25O7+ AYTYMCIIRBKYNI InChI=1S/C22H24O7/c1-6-7-26-21-16(24-4)10-14-12(2)18(29-19(14)22(21)25-5)13-8-15(23-3)20-17(9-13)27-11-28-20/h6,8-10,12,18H,1,7,11H2,2-5H3 (7S8S)-D-53'5'-Trimethoxy-34-Methylenedioxy-8.1'7.O.6'4'.O.7'-Neolignan CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC4=C(C(=C3)OC)OCO4 4.100 162908098;162908099;15126685 COCONUT:(CNP0176714);SUPERNATURAL:(SN0019006);PUBCHEM:(162908098 162908099 15126685);LOTUS:(Q104921376) 271581186 401.160 717 11.944 731133396356451819 731117944854971082 9512 +1 1 0.999 0.999 -12.677 1.000 1.000 77.347 C25H33NO3 [M + H]+ C25H34NO3+ AVGVCMDFODSDCK InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2 Piperchabamide C C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.500 75029816;44454018 COCONUT:(CNP0122229);CHEBI:(181526);SUPERNATURAL:(SN0016322);PUBCHEM:(75029816 44454018);LOTUS:(Q104919488 Q104919487);GNPS:(CCMSLIB00000847003);PUBMED:(null) 271585378 396.254 717 11.946 731133448508428236 731117944896914126 9514 +1 1 0.022 0.022 -702.800 1.000 0.999 66.521 C31H36N2O4 [M + H]+ C31H37N2O4+ VEXUQYCDGUTBQK InChI=1S/C31H36N2O4/c1-22-18-33(23(2)20-34)31(36)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-37-29(22)19-32(3)30(35)17-24-11-5-4-6-12-24/h4-16,22-23,29,34H,17-21H2,1-3H3 N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-2-phenylacetamide CC1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3COC1CN(C)C(=O)CC4=CC=CC=C4)C(C)CO 4.100 56835230;56835271;56835440;71760745;54637710;54637711;54637712 CHEBI:(99632 97124 98665 99349 101498 100623);PUBCHEM:(56835230 56835271 56835440 71760745 54637710 54637711 54637712) 34 501.276 717 11.946 731133446671323051 731117944938857170 9515 +1 1 0.041 0.041 -441.092 0.986 1.000 93.019 C35H41N3O6 [M + H]+ C35H42N3O6+ MKGSDXZEPRUJIL InChI=1S/C35H41N3O6/c1-19(2)23-9-11-24(12-10-23)36-32(39)29-27-14-15-35(44-27)30(29)34(41)38(17-22-8-13-26-28(16-22)43-18-42-26)31(35)33(40)37-25-7-5-6-20(3)21(25)4/h8-16,19-21,25,27,29-31H,5-7,17-18H2,1-4H3,(H,36,39)(H,37,40) 3-(1,3-benzodioxol-5-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide CC1CCCC(C1C)NC(=O)C2C34C=CC(O3)C(C4C(=O)N2CC5=CC6=C(C=C5)OCO6)C(=O)NC7=CC=C(C=C7)C(C)C 4.600 4194078;87048985;99756356;129436171;129436172;129436173 SUPERNATURAL:(SN0227947);PUBCHEM:(4194078 87048985 99756356 129436171 129436172 129436173) 1048578 600.306 717 11.948 731133500538769814 731117944976605910 9516 +1 1 0.071 0.071 -509.763 1.000 1.000 144.314 C38H47N3O6 [M + H]+ C38H48N3O6+ ARSNRURQHQHQLH InChI=1S/C38H47N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7-8,10,12-15,18,20,23,25-26,34,36,40-42,45-46H,2-3,5-6,9,11,16-17,19,21-22,39H2,1H3 COC1=CC(=CC(=C1O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)CCC(=O)C(C(=O)CC5CC6CCCCC6C=C5)O 4.400 163118519;163118520 COCONUT:(CNP0438084);SUPERNATURAL:(SN0013589);PUBCHEM:(163118519 163118520) 3145730 642.355 717 11.949 731133439801053033 731117945022743258 9517 +1 1 0.998 0.998 -19.232 1.000 1.000 102.521 C19H21NO3 [M + H]+ C19H22NO3+ DLKOUKNODPCIHZ InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.829 101878852;10244953;91274708 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0136210);HMDB:(HMDB0034371);CHEBI:(193552);SUPERNATURAL:(SN0068898);FooDB:(FDB012745);PUBCHEM:(101878852 10244953 91274708);DSSTox:(DTXSID801318315);LOTUS:(Q104984412 Q76415328 Q114780500);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 312.160 717 11.950 731133417491549862 731117945064686302 9518 +1 1 0.053 0.053 -330.208 0.505 0.502 109.317 C24H44N6O10 [M + Na]+ C24H44N6NaO10+ JCUJEVOGMUMPCJ InChI=1S/C24H44N6O10/c1-10(2)7-14(26-21(36)15(8-31)27-19(34)12(5)25)20(35)30-18(13(6)33)23(38)29-17(11(3)4)22(37)28-16(9-32)24(39)40/h10-18,31-33H,7-9,25H2,1-6H3,(H,26,36)(H,27,34)(H,28,37)(H,29,38)(H,30,35)(H,39,40) H-Ala-Ser-Leu-Thr-Val-Ser-OH CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)O)NC(=O)C(CO)NC(=O)C(C)N -2.798 134821999 PUBCHEMANNOTATIONBIO;PUBCHEM:(134821999) 16777218 599.303 717 11.951 731133463112994908 731117945102435042 9519 +1 1 0.097 0.097 -383.648 1.000 1.000 59.740 C28H39NO4 [M + H]+ C28H40NO4+ UOKRJODYISPCKA InChI=1S/C28H39NO4/c1-4-9-25(2,31)20-15-26-10-11-28(20,32-3)24-27(26)12-13-29(16-17-5-6-17)21(26)14-18-7-8-19(30)23(33-24)22(18)27/h7-8,17,20-21,24,30-31H,4-6,9-16H2,1-3H3 (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxypentan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol CCCC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O 4.328 71624780;71720797;130476783 MESH:(130476783);PUBCHEM:(71624780 71720797 130476783);PUBMED:(null) 70 454.296 717 11.952 731133532679721599 731117945186321130 9521 +1 1 0.003 0.003 -491.329 1.000 0.968 96.742 C18H20NO3 [M + H]+ C18H21NO3+ FGWLHDWZXBPRFL InChI=1S/C18H20NO3/c1-2-19(17(13-20)16-11-7-4-8-12-16)18(21)22-14-15-9-5-3-6-10-15/h2-12,17,20H,13-14H2,1H3 C[CH]N(C(CO)C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2 2.800 102177658 PUBCHEM:(102177658) 2 299.152 717 11.953 731133400131325451 731117945228264174 9522 +1 1 0.035 0.035 -459.562 1.000 0.157 119.886 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ ZNGWVDHOGXOCTA InChI=1S/C32H41N5O5/c1-21-9-11-22(12-10-21)18-34-30(40)27(17-24-19-33-26-8-6-5-7-25(24)26)36-29(39)23-13-15-37(16-14-23)28(38)20-35-31(41)42-32(2,3)4/h5-12,19,23,27,33H,13-18,20H2,1-4H3,(H,34,40)(H,35,41)(H,36,39) tert-butyl N-[2-(4-{[2-(1H-indol-3-yl)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate CC1=CC=C(C=C1)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CCN(CC4)C(=O)CNC(=O)OC(C)(C)C 3.500 16400835;3572478 COCONUT:(CNP0381770);SUPERNATURAL:(SN0475080);PUBCHEM:(16400835 3572478) 3145730 598.300 717 11.956 731133431529885485 731117945270207218 9523 +1 1 0.032 0.032 -443.265 1.000 1.000 27.950 C36H44N2O6 [M + H]+ C36H45N2O6+ YYSHCLKBLVQSLA InChI=1S/C36H44N2O6/c1-35(2)13-26(39)33(27(40)14-35)32(34-28(41)15-36(3,4)16-29(34)42)22-9-10-30(44-5)24(12-22)20-37-17-21-11-23(19-37)25-7-6-8-31(43)38(25)18-21/h6-10,12,21,23,32,39,41H,11,13-20H2,1-5H3 11-({5-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]-2-methoxyphenyl}methyl)-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one CC1(CC(=C(C(=O)C1)C(C2=CC(=C(C=C2)OC)CN3CC4CC(C3)C5=CC=CC(=O)N5C4)C6=C(CC(CC6=O)(C)C)O)O)C 3.800 16396353;3307448;44891297;131664956;121540709 COCONUT:(CNP0186294);TeroMol:(TKC172813 TKC172812);SUPERNATURAL:(SN0463879);PUBCHEM:(16396353 3307448 44891297 131664956 121540709) 11534338 601.328 718 11.958 731133458696392762 731117945320538870 9524 +1 1 0.078 0.078 -282.396 1.000 0.997 67.932 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.279 718 11.961 731133439952047987 731117945362481914 9525 +1 1 0.286 0.286 -119.473 1.000 0.999 125.081 C36H40N2O6 [M + H]+ C36H41N2O6+ ZWDCRRZEPLDPMM InChI=1S/C36H40N2O6/c39-34(37-17-3-1-4-18-37)16-13-29-27(11-7-25-9-14-30-32(21-25)43-23-41-30)28(35(29)36(40)38-19-5-2-6-20-38)12-8-26-10-15-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,35H,1-6,17-20,23-24H2 3-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl}-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 5.600 163193961;85149388;162951253;10461146;131752844 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0222065);HMDB:(HMDB0040521);SUPERNATURAL:(SN0481878);MESH:(10461146 131752844);FooDB:(FDB020287);PUBCHEM:(163193961 85149388 162951253 10461146 131752844);LOTUS:(Q105384831 Q110187994);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783822 597.297 718 11.963 731133448277741506 731117945412813566 9526 +1 1 0.253 0.253 -317.458 1.000 1.000 47.785 C19H27NO3 [M + H]+ C19H28NO3+ SUZXRHPREJMNOG InChI=1S/C19H27NO3/c1-2-3-4-5-8-16(20-11-6-7-12-20)19(21)15-9-10-17-18(13-15)23-14-22-17/h9-10,13,16H,2-8,11-12,14H2,1H3 MD-alpha-POP CCCCCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3 4.900 125181407;125181408;132520293 NORMAN:(NS00018090);PUBCHEM:(125181407 125181408 132520293) 262146 318.207 718 11.965 731133398810119680 731117945458950914 9527 +1 1 0.295 0.295 -56.554 1.000 1.000 197.396 C15H22O [M + H]+ C15H23O+ KXSUIPOSVGSLQP InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3 Buddledin D CC1=CCCC(=C)C2CC(C2CC1=O)(C)C 3.500 5352041;5352042;5384208;162849510;5897944;329720;164511854 COCONUT:(CNP0111458);NORMAN:(NS00093981 NS00093982);TeroMol:(TKC161904 TKC036373 TKC151583 TKC036375);SUPERNATURAL:(SN0198266);PUBCHEM:(5352041 5352042 5384208 162849510 5897944 329720 164511854);LOTUS:(Q104249950 Q105147497 Q27896271);PUBMED:(null);KNAPSACK:(KXSUIPOSVGSLQP-UHFFFAOYSA-N) 280232018 219.175 718 11.966 731133435371867970 731117945500893958 9528 +1 1 0.061 0.061 -422.660 1.000 1.000 73.157 C24H33NO4 [M + H]+ C24H34NO4+ AIFXMSDWXBFQTF InChI=1S/C24H33NO4/c1-5-6-7-8-17-11-10-16-13-14(2)9-12-18(16)24(17,4)22(28)19-21(27)20(15(3)26)25-23(19)29/h5-8,10-11,14-18,20,26,28H,9,12-13H2,1-4H3,(H,25,29) Altersetin CC=CC=CC1C=CC2CC(CCC2C1(C)C(=C3C(=O)C(NC3=O)C(C)O)O)C 5.000 124871894;124871898;124871901;124871903;163021605;163021606;163021607;163021608;163021609;163194362;162971702;162971703;162971704;76178779;139584731;98051116;98051117;98051118;98051119;91236805;54704448;54724952;54741729 COCONUT:(CNP0243332 CNP0298257);TeroMol:(TKC023551);SUPERNATURAL:(SN0006365 SN0349945);PUBCHEM:(124871894 124871898 124871901 124871903 163021605 163021606 163021607 163021608 163021609 163194362 162971702 162971703 162971704 76178779 139584731 98051116 98051117 98051118 98051119 91236805 54704448 54724952 54741729);LOTUS:(Q105256247 Q105256248 Q77374818);GNPS:(CCMSLIB00000847189 CCMSLIB00000848855);KNAPSACK:(SMYSDPRSUUVSHP-UHFFFAOYSA-N) 279973906 400.249 718 11.967 731133451779985388 731117945538642698 9529 +1 1 0.056 0.056 -293.798 1.000 1.000 114.108 C32H38N2O6 [M + H]+ C32H39N2O6+ JBMCIPKDRGGFDQ InChI=1S/C32H38N2O6/c35-29(33-17-13-27(14-18-33)21-25-7-3-1-4-8-25)23-39-31(37)11-12-32(38)40-24-30(36)34-19-15-28(16-20-34)22-26-9-5-2-6-10-26/h1-12,27-28H,13-24H2 bis[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-but-2-enedioate C1CN(CCC1CC2=CC=CC=C2)C(=O)COC(=O)C=CC(=O)OCC(=O)N3CCC(CC3)CC4=CC=CC=C4 4.700 5785869;3296634 PUBCHEM:(5785869 3296634) 2 547.281 718 11.968 731133416363282064 731117945576391438 9530 +1 1 0.020 0.020 -430.234 1.000 1.000 19.259 C32H38N2O6 [M + Na]+ C32H38N2NaO6+ IMMMALLSYWTSAX InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,35H,13-18H2,1-4H3,(H,34,39)(H,37,38) (2R)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid CC(C)CC(=NCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O 5.200 137238785;135638422;135742651 COCONUT:(CNP0462579);PUBCHEM:(137238785 135638422 135742651);DSSTox:(DTXSID10679802) 137441050626 569.263 718 11.968 731133404334018092 731117945614140178 9531 +1 1 0.257 0.257 -83.739 0.984 0.889 105.740 C16H13NO2 [M + H]+ C16H14NO2+ HTQFVDOYGICYLO InChI=1S/C16H13NO2/c1-19-14-9-7-12(8-10-14)15(11-17)16(18)13-5-3-2-4-6-13/h2-10,17H,1H3 COC1=CC=C(C=C1)C(=C=N)C(=O)C2=CC=CC=C2 3.500 137286769 PUBCHEM:(137286769) 2 252.102 718 11.968 731133449695416281 731117945651888918 9532 +1 1 -Infinity -Infinity -381.409 1.000 1.000 63.167 C30H59N5O7 [M + H]+ C30H60N5O7+ MDFZOPPTFWWCSY InChI=1S/C30H59N5O7/c1-28(2,3)40-25(37)21-33-13-11-32(20-24(36)19-31-10)12-14-34(22-26(38)41-29(4,5)6)16-18-35(17-15-33)23-27(39)42-30(7,8)9/h24,31,36H,11-23H2,1-10H3 10-(3-Methylamino-2-hydroxypropyl)-1,4,7-tris-(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(CNC)O 1.800 18454874 PUBCHEM:(18454874) 2 602.448 718 11.973 731133450500722660 731117945689637658 9533 +1 1 0.033 0.033 -601.637 1.000 0.002 92.011 C33H41N5O5 [M + Na]+ C33H41N5NaO5+ RGOPCAMSXJGAMS InChI=1S/C33H41N5O5/c1-22(39)38(13-10-14-43-21-23-11-8-7-9-12-23)30-19-29-25(20-34-30)17-28(24-15-26(41-5)18-27(16-24)42-6)31(35-29)36-32(40)37-33(2,3)4/h7-9,11-12,15-16,18-20,28H,10,13-14,17,21H2,1-6H3,(H2,35,36,37,40) N-[3-(benzyloxy)propyl]-N-[2-[[(tert-butylamino)carbonyl]amino]-3-(3,5-dimethoxyphenyl)-3,4-dihydro-1,6-naphthyridin-7-yl]acetamide CC(=O)N(CCCOCC1=CC=CC=C1)C2=NC=C3CC(C(=NC3=C2)NC(=O)NC(C)(C)C)C4=CC(=CC(=C4)OC)OC 3.700 5330160 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5330160);PUBMED:(null) 16777282 610.300 719 11.979 731133541340959437 731117945844826918 9537 +1 1 0.032 0.032 -621.300 1.000 0.790 102.077 C35H42N2O6 [M + Na]+ C35H42N2NaO6+ CEJZVKZLVAQAHB InChI=1S/C35H42N2O6/c1-35(2,3)43-34(42)36-29(20-24-10-5-4-6-11-24)30(39)22-26(14-9-12-23-16-18-27(38)19-17-23)33(41)37-32-28-15-8-7-13-25(28)21-31(32)40/h4-13,15-19,26,29-32,38-40H,14,20-22H2,1-3H3,(H,36,42)(H,37,41) tert-butyl N-[(E,2S,3S,5S)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC=CC2=CC=C(C=C2)O)C(=O)NC3C(CC4=CC=CC=C34)O)O 5.200 5327541;6326387;6473803 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5327541 6326387 6473803);PUBMED:(null) 16777282 609.296 719 11.979 731133474521501922 731117945890964266 9538 +1 1 0.237 0.237 -251.574 1.000 1.000 170.389 C23H29NO2 [M + H]+ C23H30NO2+ GNSJLHJUKJLCHK InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25) 4-(cis-4-Menthan-8-yloxy)benzanilide CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3 6.000 134935 TeroMol:(TKC084321);BloodExposome:(134935);MESH:(134935);PUBCHEM:(134935);PUBMED:(null) 12582982 352.228 719 11.981 731133431685074742 731117945966461742 9539 +1 1 0.103 0.103 -330.173 1.000 1.000 75.955 C22H25NO4 [M + Na]+ C22H25NNaO4+ DZWPZYYZQBLBCG InChI=1S/C22H25NO4/c1-15-19-14-21(27-4)20(26-3)13-17(19)10-11-23(15)22(24)9-8-16-6-5-7-18(12-16)25-2/h5-9,12-15H,10-11H2,1-4H3 1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one CC1C2=CC(=C(C=C2CCN1C(=O)C=CC3=CC(=CC=C3)OC)OC)OC 3.700 163031234;163031235;16405762;7097161;7097162;71963941 COCONUT:(CNP0309855);SUPERNATURAL:(SN0079985);PUBCHEM:(163031234 163031235 16405762 7097161 7097162 71963941) 3145730 390.168 719 11.985 731133420066852540 731117946004210482 9541 +1 2 0.006 0.006 -436.183 0.287 0.026 25.810 C43H50N2O7 [M + Na]+ C43H50N2NaO7+ JRKDVGREVNKNBO InChI=1S/C43H50N2O7/c1-31(2)33(5)47-26-41(27-49-39-13-9-7-10-14-39)51-30-44-37-21-17-35(18-22-37)25-36-19-23-38(24-20-36)45-43(46)52-42(28-48-34(6)32(3)4)29-50-40-15-11-8-12-16-40/h7-24,41-46H,1,3,5-6,25-30H2,2,4H3 [1-(3-Methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl]oxy-[4-[[4-[[1-(3-methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl]oxymethylamino]phenyl]methyl]anilino]methanol CC(=C)C(=C)OCC(COC1=CC=CC=C1)OCNC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(O)OC(COC4=CC=CC=C4)COC(=C)C(=C)C 10.700 144476354 PUBCHEM:(144476354) 2 729.351 719 11.985 731133422067535560 731117946079707962 9543 +1 1 0.005 0.005 -480.524 1.000 1.000 122.443 C39H46N8O5 [M + H]+ C39H47N8O5+ ABIZXOIUFFWWEA InChI=1S/C39H46N8O5/c1-5-13-46(37(50)19-40-23-48)20-34-41-18-32(43-34)25-9-11-27-26(15-25)22-52-33-17-28-24(16-29(27)33)10-12-31-38(28)45-35(42-31)21-47(14-6-2)39(51)30(7-3)44-36(49)8-4/h9-12,15-18,23,30H,5-8,13-14,19-22H2,1-4H3,(H,40,48)(H,41,43)(H,42,45)(H,44,49) (2S)-N-[[17-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl]-2-(propanoylamino)-N-propylbutanamide CCCN(CC1=NC=C(N1)C2=CC3=C(C=C2)C4=C(C=C5C(=C4)C=CC6=C5N=C(N6)CN(CCC)C(=O)C(CC)NC(=O)CC)OC3)C(=O)CNC=O 4.300 134594002 PUBCHEM:(134594002) 2 707.369 719 11.985 731133480062177564 731117946046153526 9542 +1 1 0.061 0.061 -579.337 1.000 0.989 46.899 C44H50N2O8 [M + Na]+ C44H50N2NaO8+ LJTMHDPNMDQLSW InChI=1S/C44H50N2O8/c1-53-41-20-26(8-16-38(41)49)7-15-37(48)35-19-27-17-18-45-43(21-27)46-36-14-10-29-22-31(47)11-13-33(29)34(36)12-9-28(23-39(35)50)30-24-40(51)44(52)42(25-30)54-32-5-3-2-4-6-32/h8,10-11,13-14,16-17,20-22,24-25,28,32,35,37,45-49,51-52H,2-7,9,12,15,18-19,23H2,1H3 COC1=C(C=CC(=C1)CCC(C2CC3=CCNC(=C3)NC4=C(CCC(CC2=O)C5=CC(=C(C(=C5)OC6CCCCC6)O)O)C7=C(C=C4)C=C(C=C7)O)O)O 8.600 163145438;163145439 COCONUT:(CNP0455010);SUPERNATURAL:(SN0207377);PUBCHEM:(163145438 163145439) 3145730 757.346 719 11.985 731133484013211976 731117946121651006 9544 +1 1 0.078 0.078 -480.691 1.000 0.304 36.251 C33H43NO9 [M + Na]+ C33H43NNaO9+ FUNRIWWSJPNCOM InChI=1S/C33H43NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,15-17,19,24,26-28,39H,8,12-14,18H2,1-7H3 2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate CC1=CCCC2C1(C(C(C(C2(C)CCC3=CC(=O)OC3)(C)O)OC(=O)C(C(C)C)OC(=O)C)OC(=O)C4=CN=CC=C4)C 4.400 162921602;76187087;54753620 COCONUT:(CNP0191098);TeroMol:(TKC016213);SUPERNATURAL:(SN0095904);PUBCHEM:(162921602 76187087 54753620) 11534338 620.282 719 11.985 731133494981316993 731117946159399746 9545 +1 1 -Infinity -Infinity -674.945 1.000 0.987 192.767 C22H24NO4 [M + H]+ C22H25NO4+ ZSZWEURREVXTHG InChI=1S/C22H24NO4/c1-14(20(24)27-22(2,3)4)23-21(25)26-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19H,1,13H2,2-4H3,(H,23,25) CC(C)(C)OC(=O)C([CH2])NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13 4.400 101134800 PUBCHEM:(101134800) 2 367.179 719 11.987 731133458058858531 731117946197148486 9546 +1 1 0.039 0.039 -238.506 1.000 0.992 191.866 C27H24O6 [M - H2O + H]+ C27H23O5+ UYEZXMZJYWPQTH InChI=1S/C27H24O6/c1-27(2,3)18-7-5-17(6-8-18)26(29)33-21-13-14-22-23(15-21)31-16-24(25(22)28)32-20-11-9-19(30-4)10-12-20/h5-16H,1-4H3 3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CO3)OC4=CC=C(C=C4)OC 6.300 1563884 SUPERNATURAL:(SN0383304);PUBCHEM:(1563884) 1048578 427.154 719 11.988 731133489566470483 731117946234897226 9547 +1 1 0.067 0.067 -793.607 1.000 1.000 59.263 C28H55N5O6 [M + H]+ C28H56N5O6+ RZJLTFRYRFRXDL InChI=1S/C28H55N5O6/c1-10-12-13-14-22(34)32-24(19(5)6)26(37)30-20(15-16-23(35)33(8)9)25(36)31-21(17-18(3)4)28(38,39)27(7,29)11-2/h18-21,24,38-39H,10-17,29H2,1-9H3,(H,30,37)(H,31,36)(H,32,34) (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)NC(CC(C)C)C(C(C)(CC)N)(O)O 1.900 74983342 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(74983342) 16777218 558.422 719 11.988 731133490334028137 731117946356532050 9550 +1 1 0.178 0.178 -505.818 1.000 0.980 202.495 C29H31NO6 [M + H]+ C29H32NO6+ XNUJHMNNQFNNNH InChI=1S/C29H31NO6/c1-5-35-25-13-9-20(15-22(25)17-27(31)32)29(19-7-11-24(12-8-19)30(3)4)21-10-14-26(36-6-2)23(16-21)18-28(33)34/h7-16H,5-6,17-18H2,1-4H3,(H-,31,32,33,34)/p+1 N-[4-[(3-Carboxylatomethyl-4-ethoxyphenyl)(3-carboxymethyl-4-ethoxyphenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methylmethanaminium CCOC1=C(C=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC(=C(C=C3)OCC)CC(=O)O)CC(=O)O 4.300 3022296 NORMAN:(NS00091250);PUBCHEM:(3022296) 262146 490.223 719 11.988 731133565923775516 731117946318783310 9548 +1 1 0.131 0.131 -162.000 1.000 1.000 240.688 C27H24O6 [M + H]+ C27H25O6+ VCXCRCKHVSYSKY InChI=1S/C27H24O6/c28-22-10-4-19(5-11-22)16-31-25-2-1-3-26(32-17-20-6-12-23(29)13-7-20)27(25)33-18-21-8-14-24(30)15-9-21/h1-15,28-30H,16-18H2 4-[[2,3-Bis[(4-hydroxyphenyl)methoxy]phenoxy]methyl]phenol C1=CC(=C(C(=C1)OCC2=CC=C(C=C2)O)OCC3=CC=C(C=C3)O)OCC4=CC=C(C=C4)O 5.300 139940642 PUBCHEM:(139940642) 2 445.165 719 11.988 731133454342705165 731117946398475094 9551 +1 1 0.040 0.040 -624.199 1.000 1.000 61.646 C34H40N2O7 [M + H]+ C34H41N2O7+ JBSRYZJIKLVCLV InChI=1S/C34H40N2O7/c1-35-19-24-12-25(17-27(37)13-24)28(14-22-5-7-30(39)34(16-22)43-3)32(41)18-31(40)26(11-23-8-9-36-20-23)10-21-4-6-29(38)33(15-21)42-2/h4-9,12-13,15-17,20,26,28,31,35-40H,10-11,14,18-19H2,1-3H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-{3-hydroxy-5-[(methylamino)methyl]phenyl}-7-(1H-pyrrol-3-yl)heptan-3-one CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC)CC4=CNC=C4)O 4.100 162791360;162791362 COCONUT:(CNP0096181);SUPERNATURAL:(SN0161198);PUBCHEM:(162791360 162791362) 3145730 589.292 719 11.988 731133557413532563 731117946440418138 9552 +1 1 0.144 0.144 -181.188 1.000 1.000 93.574 C27H24O6 [M + Na]+ C27H24NaO6+ UYEZXMZJYWPQTH InChI=1S/C27H24O6/c1-27(2,3)18-7-5-17(6-8-18)26(29)33-21-13-14-22-23(15-21)31-16-24(25(22)28)32-20-11-9-19(30-4)10-12-20/h5-16H,1-4H3 3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CO3)OC4=CC=C(C=C4)OC 6.300 1563884 SUPERNATURAL:(SN0383304);PUBCHEM:(1563884) 1048578 467.147 719 11.988 731133509267116495 731117946478166878 9553 +1 1 0.171 0.171 -180.772 0.991 0.947 28.529 C21H25NO3 [M + Na]+ C21H25NNaO3+ GZHFODJQISUKAY InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1 Methantheline CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13 3.597 162642039;4097 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00001407 NS00078846);HMDB:(HMDB0015075);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(4097 5883);CHEBI:(6818 6817);SUPERNATURAL:(SN0119343);KEGG:(C07849);MESH:(4097);PUBCHEM:(162642039 4097);DSSTox:(DTXSID50981370 DTXSID7023277 DTXSID7046964);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137561899374 362.173 719 11.989 731133542863491829 731117946528498530 9554 +1 1 -Infinity -Infinity -577.587 1.000 0.641 122.051 C16H26N3O5 [M + H]+ C16H27N3O5+ BEIUKELBGZIOBJ InChI=1S/C16H26N3O5/c1-7(2)4-11(17)14(22)18-8(3)13(21)19-16(15(23)24)6-12(20)9-5-10(9)16/h5,7-12,20H,4,6,17H2,1-3H3,(H,18,22)(H,19,21)(H,23,24) CC(C)CC(C(=O)NC(C)C(=O)NC1(CC(C2C1[CH]2)O)C(=O)O)N -2.600 58403681 PUBCHEM:(58403681) 2 341.194 719 11.989 731133464690053231 731117946566247270 9555 +1 1 0.992 0.992 -16.447 1.000 1.000 139.043 C21H25NO3 [M + H]+ C21H26NO3+ KAYVDASZRFLFRZ InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2 Dehydropipernonaline C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.300 16098225;6439947;147128 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040811);BloodExposome:(6439947);SUPERNATURAL:(SN0180668);MESH:(6439947);FooDB:(FDB020627);PUBCHEM:(16098225 6439947 147128);COCONUT:(CNP0192928);CHEBI:(174566);DSSTox:(DTXSID401315333);LOTUS:(Q76386734 Q105138044 Q105138045);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KAYVDASZRFLFRZ-UHFFFAOYSA-N) 138301931646 340.191 719 11.989 731133561167434708 731117946616578922 9556 +1 1 0.084 0.084 -740.980 1.000 0.949 109.174 C37H46N2O7 [M + H]+ C37H47N2O7+ QSDFOLZSMBXDJI InChI=1S/C37H46N2O7/c38-21-45-33-17-23(7-11-30(33)41)6-9-26(40)19-31(42)28-10-8-24-18-25(16-22-4-2-1-3-5-22)34(28)29-20-32(43)36(44)37(35(24)29)46-27-12-14-39-15-13-27/h1-5,7,11,17,20,24-25,27-28,31,34,39,41-44H,6,8-10,12-16,18-19,21,38H2 5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[13-benzyl-4,5-dihydroxy-3-(piperidin-4-yloxy)tricyclo[6.3.2.0²,⁷]trideca-2,4,6-trien-9-yl]-1-hydroxypentan-3-one C1CC(C2C(CC1C3=C(C(=C(C=C23)O)O)OC4CCNCC4)CC5=CC=CC=C5)C(CC(=O)CCC6=CC(=C(C=C6)O)OCN)O 4.600 162852149;162852150;162852151 COCONUT:(CNP0114573);SUPERNATURAL:(SN0313724);PUBCHEM:(162852149 162852150 162852151) 3145730 631.338 719 11.991 731133551570867010 731117946696270706 9558 +1 1 0.935 0.935 -13.693 1.000 1.000 60.501 C14H17NO [M + H]+ C14H18NO+ KNOXUMZPTHELAO InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2 3-phenyl-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2=CC=CC=C2 3.002 764160;1551291;223147 COCONUT:(CNP0145231);CHEBI:(157738);SUPERNATURAL:(SN0190437);PUBCHEM:(764160 1551291 223147);LOTUS:(Q105143500 Q63409310);PUBMED:(null) 271581282 216.139 720 11.992 731133464362897511 731117946734019446 9559 +1 1 0.095 0.095 -553.514 1.000 0.995 151.072 C44H50N2O8 [M + H]+ C44H51N2O8+ LJTMHDPNMDQLSW InChI=1S/C44H50N2O8/c1-53-41-20-26(8-16-38(41)49)7-15-37(48)35-19-27-17-18-45-43(21-27)46-36-14-10-29-22-31(47)11-13-33(29)34(36)12-9-28(23-39(35)50)30-24-40(51)44(52)42(25-30)54-32-5-3-2-4-6-32/h8,10-11,13-14,16-17,20-22,24-25,28,32,35,37,45-49,51-52H,2-7,9,12,15,18-19,23H2,1H3 COC1=C(C=CC(=C1)CCC(C2CC3=CCNC(=C3)NC4=C(CCC(CC2=O)C5=CC(=C(C(=C5)OC6CCCCC6)O)O)C7=C(C=C4)C=C(C=C7)O)O)O 8.600 163145438;163145439 COCONUT:(CNP0455010);SUPERNATURAL:(SN0207377);PUBCHEM:(163145438 163145439) 3145730 735.365 720 11.992 731133472491458763 731117946771768186 9560 +1 1 0.847 0.847 -138.947 1.000 0.981 79.756 C20H29NO3 [M + H]+ C20H30NO3+ RIIYLNBWAREERF InChI=1S/C20H29NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7,9,11-13,16H,3-6,8,10,14-15H2,1-2H3,(H,21,22) (8E)-N-Isobutyl-9-(3,4-Methylenedioxyphenyl)Nona-8-Enamide CC(C)CNC(=O)CCCCCCC=CC1=CC2=C(C=C1)OCO2 5.200 163022513;16122394 COCONUT:(CNP0299301);CHEBI:(70103);SUPERNATURAL:(SN0326188);PUBCHEM:(163022513 16122394);LOTUS:(Q105236899 Q27138442);PUBMED:(null) 271581282 332.223 720 11.993 731133438408544083 731117946851459970 9562 +1 1 0.053 0.053 -365.531 0.998 1.000 114.131 C42H48N6O2 [M + H]+ C42H49N6O2+ YPLDVKHDNAQEII InChI=1S/C42H48N6O2/c1-49-31-9-13-37-33(25-31)41-35-27-47(21-15-29(35)7-11-39(41)45-37)23-19-43-17-5-3-4-6-18-44-20-24-48-22-16-30-8-12-40-42(36(30)28-48)34-26-32(50-2)10-14-38(34)46-40/h7-16,21-22,25-28,37-38,43-46H,3-6,17-20,23-24H2,1-2H3 N,N'-bis[2-(10-methoxy-7,7a-dihydropyrido[4,3-c]carbazol-7-ium-2-yl)ethyl]hexane-1,6-diamine COC1=CC2=C3C(=CC=C4C3=CN(C=C4)CCNCCCCCCNCCN5C=CC6=CC=C7C(=C8C=C(C=CC8N7)OC)C6=C5)NC2C=C1 3.600 131240;131241;138397798 MESH:(131240);PUBCHEM:(131240 131241 138397798);DSSTox:(DTXSID40926831);PUBMED:(null) 137438953542 669.390 720 11.994 731133479244288271 731117946893403014 9563 +1 1 0.084 0.084 -132.087 1.000 1.000 207.759 C17H14O4 [M + H]+ C17H15O4+ ZYISCUKQHUHCLB InChI=1S/C17H14O4/c18-17(19)14-8-13-9-15(6-7-16(13)21-11-14)20-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19) 6-Benzyloxy-2H-1-benzopyran-3-carboxylic acid C1C(=CC2=C(O1)C=CC(=C2)OCC3=CC=CC=C3)C(=O)O 3.000 21883527 PUBCHEM:(21883527) 2 283.097 720 11.995 731133444536422304 731117946931151754 9564 +1 1 0.027 0.027 -300.551 1.000 1.000 225.755 C22H25NO4 [M + H]+ C22H26NO4+ ZMYIPQJVDWOHNA InChI=1S/C22H25NO4/c24-20(15-27-16-21(25)26)23-13-11-19(12-14-23)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2,(H,25,26) Acetic acid, (2-(4-(diphenylmethyl)-1-piperidinyl)-2-oxoethoxy)- C1CN(CCC1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)COCC(=O)O 3.400 5260485;196442 MESH:(196442);PUBCHEM:(5260485 196442);DSSTox:(DTXSID00216785);PUBMED:(null) 137438953542 368.186 720 11.996 731133531043942997 731117946977289102 9565 +1 1 0.035 0.035 -305.009 1.000 0.960 53.764 C26H51N5O5 [M + H]+ C26H52N5O5+ LFTUGYSRGSARAN InChI=1S/C26H51N5O5/c1-8-14-26(15-9-2,20-28-22(32)16-27-7)21-36-19-25(35)31(17-23(33)29(10-3)11-4)18-24(34)30(12-5)13-6/h27H,8-21H2,1-7H3,(H,28,32) N-[2-[[2-[bis[2-(diethylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-2-propylpentyl]-2-(methylamino)acetamide CCCC(CCC)(CNC(=O)CNC)COCC(=O)N(CC(=O)N(CC)CC)CC(=O)N(CC)CC 2.000 91161833 PUBCHEM:(91161833) 2 514.396 720 11.998 731133490820567408 731117947015037842 9566 +1 1 0.671 0.671 -79.590 1.000 1.000 184.749 C21H24O5 [M + H]+ C21H25O5+ SMOHLDSEWHACKE InChI=1S/C21H24O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3 Lancifolin E CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC 3.700 137705534;129317309;44715837;25774967;25774968;25774969;25774970 COCONUT:(CNP0268822);TeroMol:(TKC185311 TKC185313 TKC185310 TKC185312);SUPERNATURAL:(SN0349636);PUBCHEM:(137705534 129317309 44715837 25774967 25774968 25774969 25774970);DSSTox:(DTXSID30660095);LOTUS:(Q105256050 Q105256051);GNPS:(CCMSLIB00000845365);KNAPSACK:(SMOHLDSEWHACKE-UHFFFAOYSA-N) 137718927378 357.170 720 12.002 731133453692588034 731117947090535322 9568 +1 1 0.082 0.082 -351.075 1.000 1.000 67.395 C22H34N2O3 [M + H]+ C22H35N2O3+ KSLJTWLIESFOMN InChI=1S/C22H34N2O3/c1-26-15-14-24(22(25)16-18-8-10-20(27-2)11-9-18)17-19-6-5-13-23-12-4-3-7-21(19)23/h8-11,19,21H,3-7,12-17H2,1-2H3 N-(2-methoxyethyl)-2-(4-methoxyphenyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]acetamide COCCN(CC1CCCN2C1CCCC2)C(=O)CC3=CC=C(C=C3)OC 2.800 129539472;129539473;129539474;137218757;125430415 COCONUT:(CNP0112951);SUPERNATURAL:(SN0194191);PUBCHEM:(129539472 129539473 129539474 137218757 125430415) 3145730 375.265 720 12.002 731133547510780691 731117947132478366 9569 +1 1 0.084 0.084 -285.228 1.000 0.993 138.238 C21H25NO4 [M + H]+ C21H26NO4+ JAJSRELPVJJLRV InChI=1S/C21H25NO4/c1-14(15-2-3-15)12-20(23)22-8-6-16(7-9-22)21(24)17-4-5-18-19(13-17)26-11-10-25-18/h4-5,12-13,15-16H,2-3,6-11H2,1H3 3-Cyclopropyl-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]but-2-en-1-one CC(=CC(=O)N1CCC(CC1)C(=O)C2=CC3=C(C=C2)OCCO3)C4CC4 3.300 51122081;97852538;72048602 PUBCHEM:(51122081 97852538 72048602) 2 356.186 720 12.002 731133470494970034 731117947174421410 9570 +1 4 0.077 0.077 -324.250 0.014 0.019 25.350 C30H46N8O6 [M + K]+ C30H46KN8O6+ FSHFRTOOSOEXRR InChI=1S/C30H46N8O6/c1-6-17(4)24(37-27(41)21(31)12-19-10-8-7-9-11-19)29(43)38-25(18(5)39)30(44)36-23(16(2)3)28(42)35-22(26(32)40)13-20-14-33-15-34-20/h7-11,14-18,21-25,39H,6,12-13,31H2,1-5H3,(H2,32,40)(H,33,34)(H,35,42)(H,36,44)(H,37,41)(H,38,43) 2-(2-amino-3-phenylpropanamido)-N-{1-[(1-{[1-carbamoyl-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-hydroxypropyl}-3-methylpentanamide CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)N 0.374 102149911;162888310 COCONUT:(CNP0154980);SUPERNATURAL:(SN0094223);PUBCHEM:(102149911 162888310);LOTUS:(Q105000631) 271581186 653.320 720 12.003 731133499058180493 731117947216364454 9571 +1 1 0.297 0.297 -196.232 0.844 0.081 45.731 C20H27NO3 [M + K]+ C20H27KNO3+ JEAKQFBLRLFHPL InChI=1S/C20H27NO3/c1-2-3-4-5-6-7-8-9-10-19-21-18(20(23)24-19)15-16-11-13-17(22)14-12-16/h11-15,22H,2-10H2,1H3 CCCCCCCCCCC1=NC(=CC2=CC=C(C=C2)O)C(=O)O1 6.200 154585445;163139294 COCONUT:(CNP0451158);SUPERNATURAL:(SN0162948);PUBCHEM:(154585445 163139294);LOTUS:(Q113959520) 271581186 368.163 720 12.004 731133456934785049 731117947317027758 9573 +1 1 0.088 0.094 -631.538 0.994 0.979 80.172 C38H41NO14 [M + H]+ C38H42NO14+ QEILPLDOKVKOLB InChI=1S/C38H41NO14/c1-3-21-5-4-6-23(15-21)16-25-34(52-33(46)19-28(42)24-9-11-27(41)30(44)18-24)38(53-32(45)12-8-22-7-10-26(40)29(43)17-22)31(20-36(25,49)35(47)48)51-14-13-37(38,50)39-2/h4-12,15,17-19,25,31,34,39-44,49-50H,3,13-14,16,20H2,1-2H3,(H,47,48) 5-{[3-(3,4-dihydroxyphenyl)-3-hydroxyprop-2-enoyl]oxy}-4a-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-octahydro-2H-1-benzopyran-7-carboxylic acid CCC1=CC(=CC=C1)CC2C(C3(C(CC2(C(=O)O)O)OCCC3(NC)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC(=O)C=C(C5=CC(=C(C=C5)O)O)O 1.200 163071382;163071383 COCONUT:(CNP0366474);SUPERNATURAL:(SN0303093);PUBCHEM:(163071382 163071383) 3145730 736.261 720 12.005 731133589755811043 731117947358970802 9574 +1 1 0.659 0.659 -97.874 1.000 0.986 67.879 C20H27NO3 [M + H]+ C20H28NO3+ VBHDFZGBKBFFDM InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2 1-[(8E)-9-(3,4-Methylenedioxyphenyl)-8-Nonenoyl]Pyrrolidine C1CCN(C1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3 4.500 21580214;131752412;68856635 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0238317);HMDB:(HMDB0038646 HMDB0302871);CHEBI:(70097 174439);SUPERNATURAL:(SN0385688);FooDB:(FDB006611 FDB018041);PUBCHEM:(21580214 131752412 68856635);DSSTox:(DTXSID801318353);LOTUS:(Q105283235 Q104254545 Q27138436);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 330.207 720 12.005 731133458415374383 731117947421885366 9575 +1 1 0.048 0.048 -479.332 0.975 0.997 97.427 C19H24FN3O5 [M + K]+ C19H24FKN3O5+ GUPPHIOFGROWIM InChI=1S/C19H24FN3O5/c1-26-11-16-9-14(23-28-16)8-15-6-7-17(24)18(27-15)10-21-19(25)22-13-4-2-12(20)3-5-13/h2-5,9,15,17-18,24H,6-8,10-11H2,1H3,(H2,21,22,25) 1-(4-fluorophenyl)-3-[(3-hydroxy-6-{[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl}oxan-2-yl)methyl]urea COCC1=CC(=NO1)CC2CCC(C(O2)CNC(=O)NC3=CC=C(C=C3)F)O 1.600 162790084;75536279 COCONUT:(CNP0005421);SUPERNATURAL:(SN0115739);PUBCHEM:(162790084 75536279) 3145730 432.132 720 12.005 731133500698153376 731117947468022714 9576 +1 1 0.052 0.052 -286.281 1.000 0.999 156.727 C20H27NO3 [M + Na]+ C20H27NNaO3+ KVJXBPDAXMEYOA InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3 5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-4-ene-4-carbonitrile CC12CCC3C(C1CCC2O)CCC45C3(CC(=C(C4O5)O)C#N)C 2.900 124893093;51064132;51371308;134745288;124223423;124223424;124223425;124223426;125032773;125463079;145705925;126963580;88324690;535161;656583;99567656;99567657;99567658;73265349;129010354;131708439;140249939;165714587;443887;57364426;57467687;138106910 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015240 HMDB0254825);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(656583 535161);SUPERNATURAL:(SN0196465);MESH:(656583);PUBCHEM:(124893093 51064132 51371308 134745288 124223423 124223424 124223425 124223426 125032773 125463079 145705925 126963580 88324690 535161 656583 99567656 99567657 99567658 73265349 129010354 131708439 140249939 165714587 443887 57364426 57467687 138106910);COCONUT:(CNP0074360);NORMAN:(NS00018304);METACYC:(CPD-13682);CHEBI:(32260);KEGG:(C12580);DSSTox:(DTXSID9023706);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563998574 352.189 720 12.005 731133574387881086 731117947530937278 9577 +1 2 0.064 0.064 -539.380 0.064 0.004 31.444 C40H52N2O6 [M + Na]+ C40H52N2NaO6+ IOJSFOKYYCHIOW InChI=1S/C40H52N2O6/c1-8-26-23-41-15-13-28-19-36(44-4)38(46-6)21-32(28)34(41)17-30(26)18-35-33-22-39(47-7)37(45-5)20-29(33)14-16-42(35)40(43)27-9-11-31(12-10-27)48-24-25(2)3/h9-12,19-22,25-26,30,34-35H,8,13-18,23-24H2,1-7H3 1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-2-[4-(2-methylpropoxy)benzoyl]-1,2,3,4-tetrahydroisoquinoline CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4C(=O)C6=CC=C(C=C6)OCC(C)C)OC)OC)OC)OC 7.600 124821048;124821050;96544996;96544997;100858255;100858256;3742129 COCONUT:(CNP0169169);SUPERNATURAL:(SN0150929);PUBCHEM:(124821048 124821050 96544996 96544997 100858255 100858256 3742129) 3145730 679.374 720 12.006 731133557791019939 731117947572880322 9578 +1 1 0.518 0.570 -90.738 1.000 1.000 186.912 C23H44NO7P [M + H]+ C23H45NO7P+ DBHKHNGBVGWQJE InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28) 1-Linoleoyl-Sn-Glycero-3-Phosphoethanolamine CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O 1.800 163093060;134726036;134726037;52925130;75958059;90657442;139291819;138141392 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0011507);MiMeDB:(MMDBc0000643);BloodExposome:(52925130 90657442);LIPIDMAPS:(LMGP02050011);SUPERNATURAL:(SN0061153);FooDB:(FDB028223);PUBCHEM:(163093060 134726036 134726037 52925130 75958059 90657442 139291819 138141392);COCONUT:(CNP0413388);METACYC:(CPD-8356);CHEBI:(83058 181325 133732 183856);DSSTox:(DTXSID401119420);LOTUS:(Q27156608);PUBCHEMANNOTATIONDRUG:(null);LIPID:(LPE(18:2));PUBMED:(null) 145818126442 478.293 720 12.007 731133459409424454 731117947631600582 9579 +1 1 0.010 0.010 -260.902 0.999 0.980 57.920 C24H47N5O4 [M + H]+ C24H48N5O4+ FGBDSTDWTHXDSW InChI=1S/C24H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-25-23(28(14-18-30)15-19-31)27-24(26-22)29(16-20-32)17-21-33/h30-33H,2-21H2,1H3 2-[[4-[Bis(2-hydroxyethyl)amino]-6-tridecyl-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol CCCCCCCCCCCCCC1=NC(=NC(=N1)N(CCO)CCO)N(CCO)CCO 4.800 58238444 PUBCHEM:(58238444) 2 470.369 721 12.009 731133460667715668 731117947719680974 9581 +1 1 0.201 0.201 -426.573 0.844 0.807 36.341 C35H56N6O5 [M + Na]+ C35H56N6NaO5+ XSAKVDNHFRWJKS InChI=1S/C35H56N6O5/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43) DL-N(Me2)Val-Val-DL-N(Me)Val-DL-Pro-DL-Pro-NHBn CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NCC3=CC=CC=C3)NC(=O)C(C(C)C)N(C)C 4.200 86302392;58798494;9812632;6713200;92286617;92286619;164105086;68256177;382055 BloodExposome:(9812632);MESH:(382055 9812632);PUBCHEM:(86302392 58798494 9812632 6713200 92286617 92286619 164105086 68256177 382055);PUBMED 4194374 663.418 721 12.009 731133482662646055 731117947757429714 9582 +1 1 0.031 0.055 -167.336 1.000 1.000 256.839 C16H14O3 [M + H]+ C16H15O3+ FHRISBHMMPFILY InChI=1S/C16H14O3/c1-19-16-10-13(14(17)11-15(16)18)9-5-8-12-6-3-2-4-7-12/h2-11,17H,1H3 5-hydroxy-2-methoxy-4-(3-phenylprop-2-en-1-ylidene)cyclohexa-2,5-dien-1-one COC1=CC(=CC=CC2=CC=CC=C2)C(=CC1=O)O 2.900 21721180;73829627 COCONUT:(CNP0112309);SUPERNATURAL:(SN0086012);PUBCHEM:(21721180 73829627) 3145730 255.102 721 12.010 731133512182157817 731117947795178454 9583 +1 1 0.029 0.029 -303.107 1.000 1.000 101.968 C36H38N2O6 [M + H]+ C36H39N2O6+ GGGLDIBSBGBODX InChI=1S/C36H38N2O6/c1-37-13-11-23-19-32(41-3)33-20-26(23)27(37)16-22-7-10-29(39)31(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)18-30(40)35(42-4)36(34)44-33/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3 21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18,20,22(33),24(32),25,27(31),34-dodecaene-6,20-diol CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)O 6.000 163077859;102247461;10031406 COCONUT:(CNP0380780);NORMAN:(NS00094119);SUPERNATURAL:(SN0104932);MESH:(102247461);PUBCHEM:(163077859 102247461 10031406);LOTUS:(Q105008033);PUBMED:(null) 271843398 595.281 721 12.012 731133658986993549 731117947832927194 9584 +1 1 0.063 0.063 -265.518 1.000 1.000 78.596 C23H35NO3 [M + H]+ C23H36NO3+ SJFXXCHPVOUCOT InChI=1S/C23H35NO3/c1-7-18(3)22(26)20(5)15-17(2)13-11-9-8-10-12-14-19(4)23(27)24-21(6)16-25/h7-15,20-22,25-26H,16H2,1-6H3,(H,24,27) Myxalamide D CC=C(C)C(C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O 4.800 163053216;6439799;10044889;135815;11954002 COCONUT:(CNP0337885);TeroMol:(TKC194738 TKC194737 TKC194739);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(31875);SUPERNATURAL:(SN0347006);KEGG:(C12161);MESH:(6439799 11954002);PUBCHEM:(163053216 6439799 10044889 135815 11954002);DSSTox:(DTXSID301102656);LOTUS:(Q105254275 Q27114703);PUBMED:(null) 137786032486 374.270 721 12.012 731133527315206728 731117947874870238 9585 +1 1 0.138 0.138 -125.169 1.000 1.000 111.951 C21H36O3 [M + H]+ C21H37O3+ PRKIDTURWTXEDK InChI=1S/C21H36O3/c1-4-22-19-13-11-9-7-8-10-12-14-20(23-5-2)16-18-21(17-15-19)24-6-3/h4-6,19-21H,1-3,7-18H2 1,4,7-Tris(ethenoxy)cyclopentadecane C=COC1CCCCCCCCC(CCC(CC1)OC=C)OC=C 7.000 90268020 PUBCHEM:(90268020) 2 337.274 721 12.013 731133467466682524 731117947912618978 9586 +1 1 0.490 0.544 -102.549 1.000 1.000 59.723 C23H44NO7P [M + Na]+ C23H44NNaO7P+ DBHKHNGBVGWQJE InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28) 1-Linoleoyl-Sn-Glycero-3-Phosphoethanolamine CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O 1.800 163093060;134726036;134726037;52925130;75958059;90657442;139291819;138141392 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0011507);MiMeDB:(MMDBc0000643);BloodExposome:(52925130 90657442);LIPIDMAPS:(LMGP02050011);SUPERNATURAL:(SN0061153);FooDB:(FDB028223);PUBCHEM:(163093060 134726036 134726037 52925130 75958059 90657442 139291819 138141392);COCONUT:(CNP0413388);METACYC:(CPD-8356);CHEBI:(83058 181325 133732 183856);DSSTox:(DTXSID401119420);LOTUS:(Q27156608);PUBCHEMANNOTATIONDRUG:(null);LIPID:(LPE(18:2));PUBMED:(null) 145818126442 500.275 721 12.013 731133528086958675 731117947950367718 9587 +1 1 0.128 0.128 -512.392 1.000 0.257 148.613 C41H50N2O7 [M + Na]+ C41H50N2NaO7+ VMUOZUXHMIPEML InChI=1S/C41H50N2O7/c42-24-49-35-19-26(9-13-32(35)45)8-11-29(44)21-33(46)30-12-10-27-20-28(18-25-6-2-1-3-7-25)37(30)31-22-34(47)39(48)40(38(27)31)50-36-14-17-43-23-41(36)15-4-5-16-41/h1-3,6-7,9-10,12-13,19,22,27-28,30,33,36-37,43,45-48H,4-5,8,11,14-18,20-21,23-24,42H2 5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-(3-{7-azaspiro[4.5]decan-10-yloxy}-13-benzyl-4,5-dihydroxytricyclo[6.3.2.0²,⁷]trideca-2,4,6,10-tetraen-9-yl)-1-hydroxypentan-3-one C1CCC2(C1)CNCCC2OC3=C4C5CC(C(C4=CC(=C3O)O)C(C=C5)C(CC(=O)CCC6=CC(=C(C=C6)O)OCN)O)CC7=CC=CC=C7 5.600 163023652;163023653;163023654 COCONUT:(CNP0300749);SUPERNATURAL:(SN0394497);PUBCHEM:(163023652 163023653 163023654) 3145730 705.354 721 12.016 731133515009118726 731117947988116458 9588 +1 1 0.049 0.049 -254.065 0.993 0.996 105.749 C15H24N6O4 [M + H]+ C15H25N6O4+ ATSZELKUSAREPW InChI=1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23) 3-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methyl]-4-hydroxybutyl 2-amino-3-methylbutanoate CC(C)C(C(=O)OCCC(CN1C=NC2=C1N=C(NC2=O)N)CO)N -0.900 137151310;135544014;136344596 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0383668);NORMAN:(NS00069979);SUPERNATURAL:(SN0015184);MESH:(135544014);PUBCHEM:(137151310 135544014 136344596);DSSTox:(DTXSID90941276);PUBCHEMANNOTATIONDRUG;PUBMED 137492693062 353.192 721 12.019 731133521837445681 731117948025865198 9589 +1 1 0.045 0.055 -286.207 0.978 0.974 42.353 C19H26FN3O [M + H]+ C19H27FN3O+ NQZSPJFLOQNIRK InChI=1S/C19H26FN3O/c20-16-8-6-15(7-9-16)12-21-10-11-22-18(13-21)14-23(19(22)24)17-4-2-1-3-5-17/h6-9,17-18H,1-5,10-14H2 (8aR)-2-cyclohexyl-7-[(4-fluorophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one C1CCC(CC1)N2CC3CN(CCN3C2=O)CC4=CC=C(C=C4)F 2.800 75537121 SUPERNATURAL:(SN0252927);PUBCHEM:(75537121);PUBMED:(null) 1048642 332.213 721 12.020 731133474131431638 731117948063613938 9590 +1 1 0.620 0.872 -121.649 1.000 1.000 133.141 C22H37NO2 [M + H]+ C22H38NO2+ ZJAZJFFAMYVENT InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,15-16,24H,2,5,8,11-14,17-21H2,1H3,(H,23,25) CCC=CCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.725 LIPIDMAPS:(LMFA08040064) 2147483648 348.290 721 12.021 731133477658841337 731117948101362678 9591 +1 1 0.010 0.010 -485.695 1.000 0.919 80.526 C32H38N2O4 [M + H]+ C32H39N2O4+ HPNWNQXCBHLAEF InChI=1S/C32H38N2O4/c1-32(2,3)38-31(37)34-28(19-23-14-8-5-9-15-23)29(35)21-25(18-22-12-6-4-7-13-22)30(36)33-27-20-24-16-10-11-17-26(24)27/h4-17,25,27-29,35H,18-21H2,1-3H3,(H,33,36)(H,34,37) tert-butyl N-[(2S,3S,5S)-5-benzyl-6-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)C(=O)NC3CC4=CC=CC=C34)O 5.000 5327473;5479246;6326374;453009 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5327473 5479246 6326374 453009);PUBMED:(null) 16777282 515.291 721 12.021 731133541940744928 731117948139111418 9592 +1 2 0.031 0.031 -188.149 0.191 0.332 6.922 C17H28O6 [M + Na]+ C17H28NaO6+ QLSAVDKHKYMDCJ InChI=1S/C17H28O6/c1-14(2)16(18)22-12-6-10-20-8-5-9-21-11-7-13-23-17(19)15(3)4/h1,3,5-13H2,2,4H3 2-Propenoic acid, 2-methyl-, 1,3-propanediylbis(oxy-3,1-propanediyl) ester CC(=C)C(=O)OCCCOCCCOCCCOC(=O)C(=C)C 2.700 111722 NORMAN:(NS00036741);PUBCHEM:(111722);DSSTox:(DTXSID2071819) 137439215618 351.176 721 12.022 731133467206635666 731117948214608894 9593 +1 1 0.101 0.101 -534.770 1.000 0.581 90.570 C40H52N2O6 [M + H]+ C40H53N2O6+ IOJSFOKYYCHIOW InChI=1S/C40H52N2O6/c1-8-26-23-41-15-13-28-19-36(44-4)38(46-6)21-32(28)34(41)17-30(26)18-35-33-22-39(47-7)37(45-5)20-29(33)14-16-42(35)40(43)27-9-11-31(12-10-27)48-24-25(2)3/h9-12,19-22,25-26,30,34-35H,8,13-18,23-24H2,1-7H3 1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-2-[4-(2-methylpropoxy)benzoyl]-1,2,3,4-tetrahydroisoquinoline CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4C(=O)C6=CC=C(C=C6)OCC(C)C)OC)OC)OC)OC 7.600 124821048;124821050;96544996;96544997;100858255;100858256;3742129 COCONUT:(CNP0169169);SUPERNATURAL:(SN0150929);PUBCHEM:(124821048 124821050 96544996 96544997 100858255 100858256 3742129) 3145730 657.390 721 12.023 731133490824761716 731117948252357634 9595 +1 1 0.057 0.057 -873.854 1.000 0.365 99.933 C41H48N2O6 [M + H]+ C41H49N2O6+ RBWVYPRHAMVZNU InChI=1S/C41H48N2O6/c1-42-22-28-16-29-9-6-10-39-41(29,33-21-36(47)35(46)20-32(28)33)40-27(23-43-39)12-11-25(15-24-7-4-3-5-8-24)31(18-30(44)19-37(40)48)26-13-14-34(45)38(17-26)49-2/h3-5,7-8,13-14,17,20-21,25,27-29,31,37,39-40,42-43,45-48H,6,9-10,15-16,18-19,22-23H2,1-2H3 20-benzyl-4,5,25-trihydroxy-21-(4-hydroxy-3-methoxyphenyl)-8-[(methylamino)methyl]-15-azapentacyclo[12.12.0.0¹,¹⁰.0²,⁷.0¹⁷,²⁶]hexacosa-2(7),3,5-trien-18-yn-23-one CNCC1CC2CCCC3C2(C4C(CC(=O)CC(C(C#CC4CN3)CC5=CC=CC=C5)C6=CC(=C(C=C6)O)OC)O)C7=CC(=C(C=C17)O)O 4.700 163097935;163097936;163097937 COCONUT:(CNP0419037);SUPERNATURAL:(SN0321190);PUBCHEM:(163097935 163097936 163097937) 3145730 665.359 722 12.027 731133509858513370 731117948344632330 9597 +1 1 0.925 0.928 -23.565 1.000 1.000 222.469 C20H25NO3 [M + H]+ C20H26NO3+ BPSWISYORIWKCT InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22) Retrofractamide A CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2 4.522 85366440;11012859 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0192538);HMDB:(HMDB0033447);BloodExposome:(11012859);CHEBI:(168909);SUPERNATURAL:(SN0032066);MESH:(11012859);FooDB:(FDB011485);PUBCHEM:(85366440 11012859);DSSTox:(DTXSID901316243);LOTUS:(Q76416447 Q104943850);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931630 328.191 722 12.029 731133507597783492 731117948432712718 9598 +1 1 0.172 0.172 -457.097 0.930 0.308 9.371 C37H53NO9 [M + Na]+ C37H53NNaO9+ HLHOLILIPNFYFV InChI=1S/C37H53NO9/c1-9-44-35(42)20-28-14-11-15-34(41)46-31(21-32(40)37(7)33(47-37)17-16-24(3)30(39)19-28)26(5)36(43-8)25(4)13-10-12-23(2)18-29-22-45-27(6)38-29/h10-13,15-18,22,24,26,28,30-33,36,39-40H,9,14,19-21H2,1-8H3 ethyl 2-{2,12-dihydroxy-4-[3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetate CCOC(=O)CC1CC=CC(=O)OC(CC(C2(C(O2)C=CC(C(C1)O)C)C)O)C(C)C(C(=CC=CC(=CC3=COC(=N3)C)C)C)OC 6.000 76621530;162844326;145735648;89140351;91056138;57824238 COCONUT:(CNP0105161);TeroMol:(TKC161161);SUPERNATURAL:(SN0128789);PUBCHEM:(76621530 162844326 145735648 89140351 91056138 57824238) 11534338 678.361 722 12.030 731133510860952046 731117948474655762 9600 +1 1 0.990 0.990 -9.263 1.000 1.000 65.238 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 722 12.031 731133524563743293 731117948516598806 9601 +1 1 0.582 0.582 -63.402 1.000 1.000 230.162 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 722 12.031 731133517529895451 731117948558541850 9602 +1 1 0.264 0.264 -342.226 1.000 1.000 125.740 C21H23NO3 [M + H]+ C21H24NO3+ QMNOZJIYDNZIST InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3 1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3 4.000 3059679 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3059679);DSSTox:(DTXSID90998260) 137506062338 338.176 722 12.032 731133537083740840 731117948642427938 9604 +1 1 0.469 0.469 -64.860 1.000 1.000 132.663 C16H12O3 [M + H]+ C16H13O3+ MJNSCBRFDOIVIE InChI=1S/C16H12O3/c17-8-2-4-12-3-1-5-13(9-12)14-6-7-15-16(10-14)19-11-18-15/h1-10H,11H2 3-[3-(1,3-Benzodioxol-5-yl)phenyl]prop-2-enal C1OC2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C=CC=O 3.546 163192815 SUPERNATURAL:(SN0227391);PUBCHEM:(163192815);LOTUS:(Q105165538) 269484034 253.086 722 12.034 731133490027843934 731117948680176678 9605 +1 1 0.029 0.029 -529.152 1.000 0.789 55.712 C27H42N4O8 [M + Na]+ C27H42N4NaO8+ GPZZGDXLEPYIJN InChI=1S/C27H42N4O8/c32-23(28-18-8-4-10-20-31(39)26(35)21-22-11-5-3-6-12-22)13-15-25(34)30(38)19-9-2-1-7-17-29-24(33)14-16-27(36)37/h3,5-6,11-12,38-39H,1-2,4,7-10,13-21H2,(H,28,32)(H,29,33)(H,36,37) C1=CC=C(C=C1)CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCCNC(=O)CCC(=O)O)O)O 0.300 163132377 COCONUT:(CNP0446753);SUPERNATURAL:(SN0112318);PUBCHEM:(163132377) 3145730 573.287 722 12.036 731133505429328300 731117948717925418 9606 +1 1 0.055 0.055 -618.538 1.000 0.977 72.202 C27H33NO6 [M + H]+ C27H34NO6+ NFIYTYXXELJWIG InChI=1S/C27H33NO6/c1-15-18(9-10-24(29)28-13-16-5-7-17(8-6-16)25(30)31)26(32)34-23-12-22-20(11-19(15)23)21(14-33-22)27(2,3)4/h11-12,14,16-17H,5-10,13H2,1-4H3,(H,28,29)(H,30,31) 4-[(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid CC1=C(C(=O)OC2=CC3=C(C=C12)C(=CO3)C(C)(C)C)CCC(=O)NCC4CCC(CC4)C(=O)O 4.400 1778130;1778131 COCONUT:(CNP0384613);SUPERNATURAL:(SN0244004);PUBCHEM:(1778130 1778131) 3145730 468.239 722 12.036 731133483769942333 731117948755674158 9607 +1 1 0.080 0.080 -628.345 0.971 0.161 27.488 C37H55NO9 [M + Na]+ C37H55NNaO9+ PUWCZZJYOOVWTD InChI=1S/C37H55NO9/c1-33-11-8-22(46-16-6-15-45-4)18-27(33)28(40)19-26-25(33)9-12-34(2)36(13-14-37(26,34)44)10-5-7-21-17-23-24(20-39)29(31(41)35(36,3)43)47-30(23)32(42)38-21/h19,21-25,27,29-32,38-39,41-44H,6-9,11-18,20H2,1-4H3 3a,4',5',12'-tetrahydroxy-2'-(hydroxymethyl)-7-(3-methoxypropoxy)-5',9a,11a-trimethyl-2,3,3a,5,5a,6,7,8,9,9a,9b,10,11,11a-tetradecahydro-15'-oxa-11'-azaspiro[cyclopenta[a]phenanthrene-1,6'-tricyclo[8.3.1.1³,¹³]pentadecan]-7'-yn-5-one CC12CCC(CC1C(=O)C=C3C2CCC4(C3(CCC45C#CCC6CC7C(C(C(C5(C)O)O)OC7C(N6)O)CO)O)C)OCCCOC 0.700 162957415;162957416 COCONUT:(CNP0228357);SUPERNATURAL:(SN0295808);PUBCHEM:(162957415 162957416) 3145730 680.376 722 12.037 731133563914703848 731117948793422898 9608 +1 1 0.076 0.085 -499.905 1.000 0.991 70.947 C32H43N5O5 [M + Na]+ C32H43N5NaO5+ PBUNVLRHZGSROC InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38) N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene-4-carboxamide CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O 3.100 124524806;124774847;124774848;124774849;162474760;23844145;23874515;146159808;100925708;522609;12899069;12899071;12899077;93473064;93473065;93473066;93473067;130359941;114948;159730;122130144;57074804;44124460;44272237 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0074766);NORMAN:(NS00008222);HMDB:(HMDB0251310);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(114948 522609 12899069);CHEBI:(59919);SUPERNATURAL:(SN0281128);MESH:(114948 522609 12899069);PUBCHEM:(124524806 124774847 124774848 124774849 162474760 23844145 23874515 146159808 100925708 522609 12899069 12899071 12899077 93473064 93473065 93473066 93473067 130359941 114948 159730 122130144 57074804 44124460 44272237);DSSTox:(DTXSID5048689);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996270 600.314 722 12.037 731133580792583316 731117948831171638 9609 +1 1 0.810 0.810 -24.950 1.000 0.976 52.310 C21H21NO3 [M + H]+ C21H22NO3+ PODWTADXQSKRMR InChI=1S/C21H21NO3/c23-19-10-9-16-17(15-7-3-1-4-8-15)13-20(24)25-21(16)18(19)14-22-11-5-2-6-12-22/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2 7-hydroxy-4-phenyl-8-[(piperidin-1-yl)methyl]-2H-chromen-2-one C1CCN(CC1)CC2=C(C=CC3=C2OC(=O)C=C3C4=CC=CC=C4)O 3.400 5360356;6147131 COCONUT:(CNP0219047);PUBCHEMANNOTATIONSAFETYANDTOXIC;CHEBI:(116562);SUPERNATURAL:(SN0290733);PUBCHEM:(5360356 6147131);DSSTox:(DTXSID50147156);PUBMED 137509208162 336.160 722 12.038 731133515554378255 731117948868920378 9610 +1 1 0.123 0.123 -403.923 1.000 0.974 200.117 C21H23NO7 [M + H]+ C21H24NO7+ YLLUMDIAASUKCL InChI=1S/C21H23NO7/c1-12-5-7-15(29-12)19(23)17-18(22(9-10-26-2)21(25)20(17)24)13-6-8-14(27-3)16(11-13)28-4/h5-8,11,18,24H,9-10H2,1-4H3 (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one CC1=CC=C(O1)C(=O)C2=C(C(=O)N(C2C3=CC(=C(C=C3)OC)OC)CCOC)O 2.600 7182964;7182965;3147569 COCONUT:(CNP0333589);SUPERNATURAL:(SN0196235);PUBCHEM:(7182964 7182965 3147569) 3145730 402.155 722 12.038 731133521640313382 731117949024109642 9614 +1 1 0.073 0.073 -386.013 1.000 1.000 157.272 C21H23NO4 [M + H]+ C21H24NO4+ GCJCKBKILAIZKT InChI=1S/C21H23NO4/c23-20(18-6-2-3-7-19(18)21(24)25)16-8-10-17(11-9-16)26-15-14-22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-15H2,(H,24,25) Benzoic acid, 2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]- C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=CC=CC=C3C(=O)O 1.400 154492826;18967741 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(154492826 18967741);DSSTox:(DTXSID40596957) 137506062338 354.170 722 12.038 731133541559063253 731117948906669118 9611 +1 1 0.041 0.041 -446.737 1.000 0.998 170.881 C21H23NO6 [M + H]+ C21H24NO6+ MDCXLTQNSNBQQH InChI=1S/C21H23NO6/c1-13-5-10-16(28-13)19(23)17-18(14-6-8-15(27-3)9-7-14)22(11-4-12-26-2)21(25)20(17)24/h5-10,18,24H,4,11-12H2,1-3H3 (4E)-4-[hydroxy(5-methylfuran-2-yl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione CC1=CC=C(O1)C(=O)C2=C(C(=O)N(C2C3=CC=C(C=C3)OC)CCCOC)O 3.000 7371626;7371627;2917712 COCONUT:(CNP0189635);SUPERNATURAL:(SN0330582);PUBCHEM:(7371626 7371627 2917712);PUBMED:(null) 3145794 386.161 722 12.038 731133618314827264 731117948986360902 9613 +1 1 0.076 0.091 -416.427 1.000 0.998 147.653 C31H39N5O5 [M + Na]+ C31H39N5NaO5+ JFRCRHHCXKEHBW InChI=1S/C31H39N5O5/c1-5-30(29(39)36-24(12-17(2)3)28(38)35-11-7-10-25(35)31(36,40)41-30)33-27(37)19-13-21-20-8-6-9-22-26(20)18(15-32-22)14-23(21)34(4)16-19/h6,8-9,13,15,17,19,23-25,32,40H,5,7,10-12,14,16H2,1-4H3,(H,33,37) Ergoptine CCC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C 2.300 13274440;13274441;161635;185688 COCONUT:(CNP0236939);MiMeDB:(MMDBc0018422);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0164192);MESH:(161635);PUBCHEM:(13274440 13274441 161635 185688);DSSTox:(DTXSID80951985);LOTUS:(Q105126853 Q105126852);PUBMED:(null);KNAPSACK:(JFRCRHHCXKEHBW-UHFFFAOYSA-N) 138851385430 584.284 722 12.039 731133591425144056 731117949141550166 9617 +1 1 0.311 0.311 -192.879 1.000 1.000 71.809 C21H22O6 [M + Na]+ C21H22NaO6+ UVDMRNDOXNATBL InChI=1S/C21H22O6/c1-5-8-24-20-17(22-3)10-14-12(2)18(27-19(14)21(20)23-4)13-6-7-15-16(9-13)26-11-25-15/h5-7,9-10,12,18H,1,8,11H2,2-4H3 (7S8S)-D-3'5'-Dimethoxy-34-Methylenedioxy-8.1'7.O.6'4'O.7'-Neolignan CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC4=C(C=C3)OCO4 4.200 162895562;15126684;72745618 COCONUT:(CNP0162943);SUPERNATURAL:(SN0380973);PUBCHEM:(162895562 15126684 72745618);LOTUS:(Q105279763) 271581186 393.132 722 12.040 731133595380372763 731117949179298906 9618 +1 1 0.693 0.693 -105.093 1.000 1.000 120.837 C34H38N2O6 [M + H]+ C34H39N2O6+ WXSSVJXPONXCFP InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2 Dipiperamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.800 85117276;10348020 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0226335);HMDB:(HMDB0039456);SUPERNATURAL:(SN0422849);FooDB:(FDB019057);PUBCHEM:(85117276 10348020);LOTUS:(Q105314902 Q105314903 Q105314901);PUBCHEMANNOTATIONDRUG:(null) 858783754 571.281 722 12.042 731133532490977909 731117949225436254 9619 +1 1 0.905 0.923 -27.158 1.000 1.000 119.870 C22H29NO3 [M + H]+ C22H30NO3+ ITXVWRWWWSDXOY InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h3-4,6,8,10,12-15,18H,5,7,9,11,16-17H2,1-2H3,(H,23,24) 11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,6-trienamide CC(C)CNC(=O)C=CC=CC=CCCCCC1=CC2=C(C=C1)OCO2 5.700 124875718;156602864 COCONUT:(CNP0210769);SUPERNATURAL:(SN0155235);PUBCHEM:(124875718 156602864) 3145730 356.223 723 12.042 731133535401824918 731117949267379298 9620 +1 1 0.066 0.066 -348.107 1.000 0.927 69.068 C30H39N5O5 [M + Na]+ C30H39N5NaO5+ RRUIBVVIIJXYQI InChI=1S/C30H39N5O5/c1-30(2,3)32-29(38)35-15-7-14-33(16-17-35)24-10-9-22(19-23(24)28(37)34-12-5-4-6-13-34)31-27(36)21-8-11-25-26(18-21)40-20-39-25/h8-11,18-19H,4-7,12-17,20H2,1-3H3,(H,31,36)(H,32,38) 4-[4-[(1,3-benzodioxol-5-ylcarbonyl)amino]-2-(piperidinocarbonyl)phenyl]-N~1~-(tert-butyl)-1,4-diazepane-1-carboxamide CC(C)(C)NC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5 3.400 83279695 PUBCHEM:(83279695) 2 572.284 723 12.042 731133601638274402 731117949351265386 9622 +1 1 0.046 0.073 -365.268 1.000 1.000 173.206 C35H38N2O6 [M + H]+ C35H39N2O6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 583.281 723 12.042 731133676749871169 731117949309322342 9621 +1 1 0.044 0.044 -475.642 1.000 1.000 73.986 C31H36N2O4 [M + H]+ C31H37N2O4+ OSAGECXYEGZJNR InChI=1S/C31H36N2O4/c1-34-30-6-3-2-5-26(30)22-35-16-4-17-36-27-10-8-24(9-11-27)28-13-15-32-21-29(28)33-20-23-7-12-31-25(19-23)14-18-37-31/h2-3,5-12,14,18-19,28-29,32-33H,4,13,15-17,20-22H2,1H3 N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine COC1=CC=CC=C1COCCCOC2=CC=C(C=C2)C3CCNCC3NCC4=CC5=C(C=C4)OC=C5 4.900 23647861;60117198;11432028 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23647861 60117198 11432028) 16777218 501.276 723 12.045 731133552103543629 731117949393208430 9623 +1 1 0.019 0.019 -341.595 1.000 1.000 189.529 C22H32N2O3 [M + H]+ C22H33N2O3+ AQALFWKOIUZMFD InChI=1S/C22H32N2O3/c1-22(2,3)21(26)24-12-9-17-13-20(25)23(11-10-18(17)15-24)14-16-5-7-19(27-4)8-6-16/h5-8,17-18H,9-15H2,1-4H3 CC(C)(C)C(=O)N1CCC2CC(=O)N(CCC2C1)CC3=CC=C(C=C3)OC 2.800 163118320;163118321;26742793 COCONUT:(CNP0437965);PUBCHEM:(163118320 163118321 26742793) 2097154 373.249 723 12.045 731133540523070142 731117949430957170 9624 +1 1 0.269 0.269 -169.831 1.000 1.000 183.828 C21H22O6 [M + H]+ C21H23O6+ UVDMRNDOXNATBL InChI=1S/C21H22O6/c1-5-8-24-20-17(22-3)10-14-12(2)18(27-19(14)21(20)23-4)13-6-7-15-16(9-13)26-11-25-15/h5-7,9-10,12,18H,1,8,11H2,2-4H3 (7S8S)-D-3'5'-Dimethoxy-34-Methylenedioxy-8.1'7.O.6'4'O.7'-Neolignan CC1C(OC2=C(C(=C(C=C12)OC)OCC=C)OC)C3=CC4=C(C=C3)OCO4 4.200 162895562;15126684;72745618 COCONUT:(CNP0162943);SUPERNATURAL:(SN0380973);PUBCHEM:(162895562 15126684 72745618);LOTUS:(Q105279763) 271581186 371.150 723 12.046 731133549805065002 731117949510648954 9626 +1 1 0.352 0.352 -142.525 1.000 1.000 194.233 C20H22O5 [M + H]+ C20H23O5+ JJPULWMQUWTWAT InChI=1S/C20H22O5/c1-12-15-8-13(4-3-7-21)9-18(22-2)20(15)25-19(12)14-5-6-16-17(10-14)24-11-23-16/h5-6,8-10,12,19,21H,3-4,7,11H2,1-2H3 3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol CC1C(OC2=C1C=C(C=C2OC)CCCO)C3=CC4=C(C=C3)OCO4 3.500 14310984;162851225;179963 COCONUT:(CNP0113504);SUPERNATURAL:(SN0167235);PUBCHEM:(14310984 162851225 179963);DSSTox:(DTXSID60152837);LOTUS:(Q83019601) 137710534658 343.155 723 12.046 731133552711717721 731117949472900214 9625 +1 1 0.435 0.435 -135.413 1.000 0.999 123.220 C19H17NO4 [M + H]+ C19H18NO4+ BDRSEFMGQQQJAL InChI=1S/C19H17NO4/c1-19(21)13-8-11(22-2)3-4-12(13)16-15-10(5-6-20-18(15)19)7-14-17(16)24-9-23-14/h3-4,7-8,21H,5-6,9H2,1-2H3 16-methoxy-13-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1,6,8(20),11,14,16,18-heptaen-13-ol CC1(C2=C(C=CC(=C2)OC)C3=C4C1=NCCC4=CC5=C3OCO5)O 2.400 101326875;162996007 COCONUT:(CNP0269373);SUPERNATURAL:(SN0022733);PUBCHEM:(101326875 162996007) 3145730 324.124 723 12.046 731133543907873542 731117949548397694 9627 +1 1 -Infinity -Infinity -389.589 0.786 0.785 27.718 C22H45BN6O7 [M + H]+ C22H46BN6O7+ JATYKUITDQLEBD InChI=1S/C22H45BN6O7/c1-4-5-6-7-8-9-14-36-15-12-20(30)26-18(11-10-13-25-22(24)28-29(34)35)21(31)27-19(23(32)33)16-17(2)3/h17-19,32-33H,4-16H2,1-3H3,(H,26,30)(H,27,31)(H3,24,25,28) [(1R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid B(C(CC(C)C)NC(=O)C(CCCN=C(N)N[N+](=O)[O-])NC(=O)CCOCCCCCCCC)(O)O 3.071 57805354 PUBCHEM:(57805354) 2 516.355 723 12.049 731133556096521071 731117949628089478 9629 +1 2 0.086 0.203 -375.130 0.021 0.033 33.920 C27H33N3O3 [M + Na]+ C27H33N3NaO3+ SASNLFGLXKNSMJ InChI=1S/C27H33N3O3/c1-18(2)30-25(32)22-12-7-6-11-21(22)23(26(33)28(4)5)27(30)13-15-29(16-14-27)24(31)20-10-8-9-19(3)17-20/h6-12,17-18,23H,13-16H2,1-5H3 N,N-dimethyl-1'-(3-methylbenzoyl)-1-oxo-2-propan-2-ylspiro[4H-isoquinoline-3,4'-piperidine]-4-carboxamide CC1=CC(=CC=C1)C(=O)N2CCC3(CC2)C(C4=CC=CC=C4C(=O)N3C(C)C)C(=O)N(C)C 3.300 137919550 SUPERNATURAL:(SN0340379);PUBCHEM:(137919550) 1048578 470.244 723 12.051 731133553047262053 731117949783278742 9633 +1 1 0.356 0.356 -263.216 1.000 1.000 95.680 C17H29NO [M + H]+ C17H30NO+ SXQKVUQFXDWGFG InChI=1S/C17H29NO/c1-3-18-17(19)13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15/h9,13,15-16H,3-8,10-12H2,1-2H3,(H,18,19) Propanamide, 2-(4-cyclohexyl-1-cyclohexen-1-yl)-N-ethyl- CCNC(=O)C(C)C1=CCC(CC1)C2CCCCC2 4.600 206764 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(206764);DSSTox:(DTXSID30951339) 137506062338 264.232 723 12.051 731133680822540386 731117949703586958 9631 +1 1 0.017 0.017 -510.569 1.000 1.000 94.067 C32H42N2O4 [M + H]+ C32H43N2O4+ GPMTYTBGTXDDFG InChI=1S/C32H42N2O4/c1-3-5-7-23-32-12-10-20(21(28(32)31(36)37-23)14-17-11-13-34-24(33)15-17)22-16-19-9-8-18(6-4-2)29-25(19)26(27(22)32)30(35)38-29/h7,17,19-20,22,24,27,34H,3-6,8-16,33H2,1-2H3 14-[(2-Aminopiperidin-1-ium-4-yl)methyl]-18-butylidene-7-propyl-5,17-dioxahexacyclo[11.5.2.13,6.01,15.02,12.010,21]henicosa-3(21),6,14-triene-4,16-dione CCCC=C1C23CCC(C4C2C5=C6C(C4)CCC(=C6OC5=O)CCC)C(=C3C(=O)O1)CC7CCNC(C7)N 4.300 163140559;163140560;163140561;163140562 COCONUT:(CNP0451939);SUPERNATURAL:(SN0172016);PUBCHEM:(163140559 163140560 163140561 163140562) 3145730 519.323 723 12.051 731133637365356211 731117949821027482 9634 +1 1 0.027 0.027 -230.055 1.000 1.000 103.152 C13H26N2O [M + Na]+ C13H26N2NaO+ MVYUTAFREVUTMK InChI=1S/C13H26N2O/c1-14-7-3-2-6-13(14)12-16-11-10-15-8-4-5-9-15/h13H,2-12H2,1H3 1-Methyl-2-((2-(1-pyrrolidinyl)ethoxy)methyl)piperidine CN1CCCCC1COCCN2CCCC2 1.600 3063349 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3063349);DSSTox:(DTXSID20905568) 137506062338 249.195 723 12.052 731133532067353200 731117949858776222 9635 +1 1 0.060 0.060 -332.662 1.000 1.000 93.524 C24H35NO4 [M + H]+ C24H36NO4+ TYNWTKYLOJFSJW InChI=1S/C24H35NO4/c1-17(2)9-7-6-8-10-20(23(26)29-24(3,4)5)19(15-25)13-18-11-12-21-22(14-18)28-16-27-21/h11-12,14,17,19-20H,6-10,13,16H2,1-5H3 tert-butyl 2-[(1S)-2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]-8-methylnonanoate CC(C)CCCCCC(C(CC1=CC2=C(C=C1)OCO2)C#N)C(=O)OC(C)(C)C 6.400 118499991;118499993 PUBCHEM:(118499991 118499993) 2 402.265 723 12.053 731133570592035912 731117949900719266 9636 +1 2 0.091 0.091 -568.746 0.036 0.022 39.787 C26H44N6O5 [M + H]+ C26H45N6O5+ GJZRJQAXSVMSAB InChI=1S/C26H44N6O5/c1-7-18-14-32(22(17(18)6)23(34)31-20(25(36)37)12-15(2)3)24(35)19(30-21(33)13-16(4)5)10-8-9-11-29-26(27)28/h7,13,15,17,19-20,22H,8-12,14H2,1-6H3,(H,30,33)(H,31,34)(H,36,37)(H4,27,28,29) Lucentamycin D CC=C1CN(C(C1C)C(=O)NC(CC(C)C)C(=O)O)C(=O)C(CCCCN=C(N)N)NC(=O)C=C(C)C 1.600 74070971;163062203;146682037;23625544 COCONUT:(CNP0352110);SUPERNATURAL:(SN0107756);PUBCHEM:(74070971 163062203 146682037 23625544);LOTUS:(Q105009691);PUBMED 271581250 521.343 723 12.053 731133558256587709 731117950022354094 9639 +1 1 0.058 0.058 -538.870 1.000 1.000 196.342 C31H43FN4O4 [M + K]+ C31H43FKN4O4+ VLABVJXETLVVIO InChI=1S/C31H43FN4O4/c1-21-17-36(22(2)20-37)30(38)16-24-15-27(34-31(39)33-26-11-9-25(32)10-12-26)13-14-28(24)40-29(21)19-35(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,37H,4-8,16-20H2,1-3H3,(H2,33,34,39) 1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)OC1CN(C)CC4CCCCC4)C(C)CO 4.700 44500358;44501398;44503492;44504011;44504336;44504778;44616428;44618079 CHEBI:(126617 130290 126542 130596 125850);PUBCHEM:(44500358 44501398 44503492 44504011 44504336 44504778 44616428 44618079) 34 593.289 723 12.054 731133736288017054 731117950072685746 9640 +1 1 0.072 0.072 -180.951 1.000 1.000 203.483 C16H23NO [M + H]+ C16H24NO+ RYVZYACBVYKUHD InChI=1S/C16H23NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h12-13,15H,8-11,14H2,1-3H3,(H,17,18) N-(2-methylpropyl)dodec-2-en-8,10-diynamide CC#CC#CCCCCC=CC(=O)NCC(C)C 4.200 73030614;11615704 COCONUT:(CNP0342741);SUPERNATURAL:(SN0338993);PUBCHEM:(73030614 11615704);LOTUS:(Q105248177 Q105248179);PUBMED:(null) 271581250 246.185 723 12.054 731133681816590441 731117951154816186 9642 +1 1 0.046 0.046 -303.220 1.000 1.000 141.643 C17H18ClN3O3 [M + H]+ C17H19ClN3O3+ NLEQOPYBIKKOPK InChI=1S/C17H18ClN3O3/c1-17(2,3)24-16(23)14-13-8-20(4)15(22)11-7-10(18)5-6-12(11)21(13)9-19-14/h5-7,9H,8H2,1-4H3 tert-Butyl 8-chloro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)Cl)C 3.167 10337916;192352 MESH:(192352);PUBCHEM:(10337916 192352);DSSTox:(DTXSID10163276);PUBMED 137438953542 348.111 723 12.055 731133564619346941 731117951200953534 9643 +1 1 0.129 0.129 -163.062 1.000 1.000 175.256 C27H34O2 [M + H]+ C27H35O2+ WPKPQSGNACRFLU InChI=1S/C27H34O2/c1-21(11-7-8-12-22(2)15-10-20-28)13-9-14-23(3)16-17-25-24(4)26(29)18-19-27(25,5)6/h7-17,20H,18-19H2,1-6H3 4-Oxo-10'-apo-beta,psi-carotene-10'-al CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=O)C)C 7.300 100972386 TeroMol:(TKC099846);PUBCHEM:(100972386) 8388610 391.264 723 12.055 731133633380767382 731117951242896578 9644 +1 2 0.044 0.044 -769.943 0.079 0.568 12.100 C44H71NO9 [M + H]+ C44H72NO9+ WWYKWFIXNRRKKH InChI=1S/C44H71NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-37(47)40(49)36(32-53-44-43(52)42(51)41(50)38(31-46)54-44)45-39(48)26-21-15-12-13-17-22-33-27-29-35(30-28-33)34-23-18-16-19-24-34/h16,18-19,23-24,27-30,36-38,40-44,46-47,49-52H,2-15,17,20-22,25-26,31-32H2,1H3,(H,45,48) N-[8-([1,1'-biphenyl]-4-yl)octanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=C(C=C2)C3=CC=CC=C3)O)O 9.300 25105080;25134868 CHEBI:(139211);PUBCHEM:(25105080 25134868) 34 758.523 723 12.056 731133682823223417 731117951280645318 9645 +1 1 0.447 0.500 -202.117 1.000 1.000 29.977 C26H50NO7P [M + Na]+ C26H50NNaO7P+ AXFAVZQXPFQIEI InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h10-13,25,28H,5-9,14-24H2,1-4H3/p+1 [(2R)-2-hydroxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CCCCCCC=CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O 5.300 134719855;134719856 MiMeDB:(MMDBc0056525);PUBCHEM:(134719855 134719856);LIPID:(LPC(18:2)) 5368709122 542.322 723 12.058 731133544927089425 731117951318394058 9646 +1 1 0.047 0.074 -570.133 1.000 0.834 23.418 C35H40N2O7 [M + Na]+ C35H40N2NaO7+ DSJRPCHHGSEPEB InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40) 3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-3-(4-methoxyphenyl)-N-[2-(pyridin-2-yl)ethyl]propanamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O 5.500 163079493;135640363 COCONUT:(CNP0384561);SUPERNATURAL:(SN0074176);PUBCHEM:(163079493 135640363) 3145730 623.274 723 12.058 731133534831399563 731117951356142798 9647 +1 1 0.042 0.042 -529.001 1.000 1.000 198.723 C23H31NO4 [M + H]+ C23H32NO4+ JVNMHOOOQPYSNK InChI=1S/C23H31NO4/c1-5-25-19-10-9-17(14-20(19)26-6-2)23-18-15-22(28-8-4)21(27-7-3)13-16(18)11-12-24-23/h9-10,13-15,23-24H,5-8,11-12H2,1-4H3 (1S)-1-(3,4-diethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline CCOC1=C(C=C(C=C1)C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC 4.400 5150931;7106824;7106825;1279292;1279293 SUPERNATURAL:(SN0176430);PUBCHEM:(5150931 7106824 7106825 1279292 1279293) 1048578 386.233 724 12.059 731133570755613788 731117951393891538 9648 +1 1 0.084 0.084 -657.504 0.984 0.248 15.721 C44H54N2O7 [M + Na]+ C44H54N2NaO7+ TXQLWKIHCOETQL InChI=1S/C44H54N2O7/c1-28-10-5-6-23-52-27-33-25-31(24-29(2)12-7-11-28)16-19-43(33)20-21-44(40(43)49)36(15-9-22-47)34(17-18-42(44,4)51)30(3)37(48)26-32-13-8-14-35-38(32)53-41(50)46-39(35)45/h8,11,13-14,16,19,24-25,36,39-40,47,49,51H,2,7,9-10,12,15,17-18,20-23,26-27,45H2,1,3-4H3,(H,46,50) 4-amino-8-{3-[2',2''-dihydroxy-6''-(3-hydroxypropyl)-2'',7-dimethyl-3-methylidenedispiro[12-oxabicyclo[12.3.1]octadecane-15,1'-cyclopentane-3',1''-cyclohexane]-1,6,14(18),16-tetraen-9-yn-5''-ylidene]-2-oxobutyl}-3,4-dihydro-2H-1,3-benzoxazin-2-one CC1=CCCC(=C)C=C2C=CC3(CCC4(C3O)C(C(=C(C)C(=O)CC5=C6C(=CC=C5)C(NC(=O)O6)N)CCC4(C)O)CCCO)C(=C2)COCC#CC1 3.300 162837077;162837078;162837079 COCONUT:(CNP0098441);SUPERNATURAL:(SN0362823);PUBCHEM:(162837077 162837078 162837079) 3145730 745.383 724 12.059 731133573041509481 731117951519720670 9651 +1 1 0.403 0.403 -235.027 1.000 1.000 39.208 C26H50NO7P [M + H]+ C26H51NO7P+ AXFAVZQXPFQIEI InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h10-13,25,28H,5-9,14-24H2,1-4H3/p+1 [(2R)-2-hydroxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CCCCCCC=CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O 5.300 134719855;134719856 MiMeDB:(MMDBc0056525);PUBCHEM:(134719855 134719856);LIPID:(LPC(18:2)) 5368709122 520.340 724 12.060 731133633619842721 731117951574246626 9652 +1 1 0.857 0.857 -87.069 1.000 1.000 208.834 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 724 12.062 731133543823987454 731117951616189670 9653 +1 1 0.223 0.223 -326.562 1.000 0.999 154.778 C27H29NO6 [M + H]+ C27H30NO6+ HXGPZXBBJLKQOJ InChI=1S/C27H29NO6/c1-27(2)12-11-20-21(34-27)13-22(24-18-5-4-6-19(18)26(30)33-25(20)24)32-15-23(29)28-14-16-7-9-17(31-3)10-8-16/h7-10,13H,4-6,11-12,14-15H2,1-3H3,(H,28,29) 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[(4-methoxyphenyl)methyl]acetamide CC1(CCC2=C3C(=C(C=C2O1)OCC(=O)NCC4=CC=C(C=C4)OC)C5=C(CCC5)C(=O)O3)C 4.100 4869812 COCONUT:(CNP0259953);SUPERNATURAL:(SN0138014);PUBCHEM:(4869812) 3145730 464.207 724 12.064 731133565865055250 731117951653938410 9654 +1 1 0.277 0.277 -344.635 0.999 0.994 34.891 C27H29NO6 [M + Na]+ C27H29NNaO6+ FWECLVZZSJBAKG InChI=1S/C27H29NO6/c1-30-22-8-4-18(5-9-22)12-21(13-19-7-11-24-26(15-19)34-17-33-24)28-27(29)16-20-6-10-23(31-2)25(14-20)32-3/h4-11,14-15,21H,12-13,16-17H2,1-3H3,(H,28,29) N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-(3,4-dimethoxyphenyl)acetamide COC1=CC=C(C=C1)CC(CC2=CC3=C(C=C2)OCO3)NC(=O)CC4=CC(=C(C=C4)OC)OC 4.800 46286301;92865433;92865434 SUPERNATURAL:(SN0097157);PUBCHEM:(46286301 92865433 92865434) 1048578 486.189 724 12.064 731133573972644979 731117951695881454 9655 +1 1 0.039 0.039 -561.759 1.000 1.000 111.471 C29H36N2O6 [M + H]+ C29H37N2O6+ KVLLQKCXHRVZME InChI=1S/C29H36N2O6/c1-14-12-20-19(25(14)15(2)32)8-7-18-17-4-3-5-24(35)30-11-10-23(34)27-28(36)26(29(37)31-27)22(33)9-6-16(17)13-21(18)20/h3,5-9,14,16-21,23,25,27,33-34H,4,10-13H2,1-2H3,(H,30,35)(H,31,37) Clifednamide B CC1CC2C3CC4C=CC(=C5C(=O)C(C(CCNC(=O)C=CCC4C3C=CC2C1C(=O)C)O)NC5=O)O 2.300 163092441;163092442;102048822;162652421;162983010;162983011;145720613 COCONUT:(CNP0255381 CNP0412184);TeroMol:(TKC183214);SUPERNATURAL:(SN0196524 SN0244177);PUBCHEM:(163092441 163092442 102048822 162652421 162983010 162983011 145720613);LOTUS:(Q105146596 Q105146597);PUBMED 279969858 509.265 724 12.064 731133601571165527 731117951737824498 9656 +1 1 0.044 0.057 -686.938 1.000 0.000 103.244 C35H40N2O7 [M + H]+ C35H41N2O7+ DSJRPCHHGSEPEB InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40) 3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-3-(4-methoxyphenyl)-N-[2-(pyridin-2-yl)ethyl]propanamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O 5.500 163079493;135640363 COCONUT:(CNP0384561);SUPERNATURAL:(SN0074176);PUBCHEM:(163079493 135640363) 3145730 601.292 724 12.065 731133557916849067 731117951779767542 9657 +1 1 0.048 0.048 -309.681 1.000 1.000 223.093 C29H28O7 [M + H]+ C29H29O7+ POXCDQNGAHXIEU InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3 6.600 1757893;3680577 COCONUT:(CNP0378958);SUPERNATURAL:(SN0291299);PUBCHEM:(1757893 3680577) 3145730 489.191 724 12.067 731133561561699292 731117951821710586 9658 +1 1 0.069 0.069 -419.360 1.000 1.000 44.030 C30H39N3O3 [M + H]+ C30H40N3O3+ RKQDSIZGDGSXFG InChI=1S/C30H39N3O3/c34-27(31-11-8-16-36-20-10-7-9-19(17-20)18-32-12-3-1-4-13-32)29-21-24-22(29)26-23(29)25(21)30(24,26)28(35)33-14-5-2-6-15-33/h7,9-10,17,21-26H,1-6,8,11-16,18H2,(H,31,34) Ppppoc C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)C34C5C6C3C7C4C5C67C(=O)N8CCCCC8 3.386 192573 MESH:(192573);PUBCHEM:(192573);DSSTox:(DTXSID30934440);PUBMED:(null) 137438953542 490.307 724 12.067 731133548290921247 731117951859459326 9659 +1 1 0.137 0.137 -301.615 0.880 0.842 83.768 C28H32N2O3 [M + H]+ C28H33N2O3+ BZADLRLFYLYWJD InChI=1S/C28H32N2O3/c1-21-12-13-24(18-22(21)2)30-16-14-29(15-17-30)19-25(31)20-33-27-11-7-6-10-26(27)28(32)23-8-4-3-5-9-23/h3-13,18,25,31H,14-17,19-20H2,1-2H3 (+-)-(2-(3-(4-(3,4-Dimethylphenyl)-1-piperazinyl)-2-hydroxypropoxy)phenyl)phenylmethanone CC1=C(C=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3C(=O)C4=CC=CC=C4)O)C 5.000 206339 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(206339);DSSTox:(DTXSID70964322) 137506062338 445.249 724 12.069 731133550203523895 731117951897208066 9660 +1 1 0.058 0.079 -242.028 1.000 1.000 108.074 C29H28O7 [M + Na]+ C29H28NaO7+ PABWEOHYXHAQJG InChI=1S/C29H28O7/c1-29(2,3)19-9-7-17(8-10-19)28(31)35-20-11-12-21-23(15-20)36-26(27(21)30)14-18-13-24(33-5)25(34-6)16-22(18)32-4/h7-16H,1-6H3 3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C=C4OC)OC)OC)O3 6.600 4213594;2017124 COCONUT:(CNP0027099);PUBCHEM:(4213594 2017124) 2097154 511.173 724 12.071 731133557061211014 731117951934956806 9661 +1 1 0.053 0.053 -568.769 1.000 1.000 143.942 C38H47N3O6 [M + H]+ C38H48N3O6+ ARSNRURQHQHQLH InChI=1S/C38H47N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7-8,10,12-15,18,20,23,25-26,34,36,40-42,45-46H,2-3,5-6,9,11,16-17,19,21-22,39H2,1H3 COC1=CC(=CC(=C1O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)CCC(=O)C(C(=O)CC5CC6CCCCC6C=C5)O 4.400 163118519;163118520 COCONUT:(CNP0438084);SUPERNATURAL:(SN0013589);PUBCHEM:(163118519 163118520) 3145730 642.355 724 12.071 731133616779711988 731117951972705546 9662 +1 1 0.034 0.056 -438.640 0.982 0.693 18.658 C28H32N2O3 [M + Na]+ C28H32N2NaO3+ YSPRFWGQELWAKS InChI=1S/C28H32N2O3/c1-33-25-14-8-7-13-24(25)30-19-17-29(18-20-30)16-15-28(21-9-3-2-4-10-21)26(31)22-11-5-6-12-23(22)27(28)32/h2-14,26-27,31-32H,15-20H2,1H3 1,3-Indandiol, 2-(2-(4-(o-methoxyphenyl)-1-piperazinyl)ethyl)-2-phenyl- COC1=CC=CC=C1N2CCN(CC2)CCC3(C(C4=CC=CC=C4C3O)O)C5=CC=CC=C5 3.700 210718 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(210718);DSSTox:(DTXSID60944173) 137506062338 467.231 724 12.072 731133596428948785 731117952010454286 9663 +1 2 0.048 0.048 -203.858 0.058 0.514 47.182 C31H32O4 [M + H]+ C31H33O4+ KYOZIVFRHLSSKN InChI=1S/C31H32O4/c1-18-5-7-28(32)22(9-18)15-24-11-20(3)13-26(30(24)34)17-27-14-21(4)12-25(31(27)35)16-23-10-19(2)6-8-29(23)33/h5-14,32-35H,15-17H2,1-4H3 2,2'-Methylenebis[6-(2-hydroxy-5-methylbenzyl)-p-cresol] CC1=CC(=C(C=C1)O)CC2=C(C(=CC(=C2)C)CC3=CC(=CC(=C3O)CC4=C(C=CC(=C4)C)O)C)O 7.700 58220496;11037992 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(58220496 11037992);DSSTox:(DTXSID20452845) 137506062338 469.237 724 12.073 731133556784386939 731117952052397330 9664 +1 1 0.097 0.191 -252.329 1.000 0.296 39.194 C35H38N2O6 [M + Na]+ C35H38N2NaO6+ MLNXJBWXCQOCIN InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-hydroxy-3-{4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)OC 5.600 163048389;5229482;184190;441063 COCONUT:(CNP0331173);CHEBI:(845);SUPERNATURAL:(SN0228888);KEGG:(C06512);PUBCHEM:(163048389 5229482 184190 441063);DSSTox:(DTXSID40911585);LOTUS:(Q27105368) 137710534946 605.263 725 12.079 731133577755907210 731117952090146070 9665 +1 1 0.210 0.210 -75.477 1.000 1.000 159.020 C15H24O [M - H2O + H]+ C15H23+ DGKLUHYAEJEIKG InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h5-6,12-14,16H,7-9H2,1-4H3 CC1=CCC(CC2C1CC=C2C)C(C)(C)O 3.672 TeroMol:(TKC035338) 8388608 203.180 725 12.080 731133634450314915 731117952132089114 9666 +1 1 0.291 0.291 -165.547 1.000 1.000 160.480 C23H41NO3 [M + H]+ C23H42NO3+ PMMJDRZPJRBRMT InChI=1S/C23H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)21(20-25)24-23(27)18-4-2/h9-10,13-14,17,19,21-22,25-26H,3-8,11-12,15-16,18,20H2,1-2H3,(H,24,27) N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]butanamide CCCCCCC=CCCC=CCCC=CC(C(CO)NC(=O)CCC)O 5.000 164380785 PUBCHEM:(164380785) 2 380.317 725 12.080 731133605371205016 731117952169837854 9667 +1 1 0.927 0.957 -20.031 1.000 1.000 232.531 C14H25NO [M + H]+ C14H26NO+ MAGQQZHFHJDIRE InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16) Pellitorin CCCCCC=CC=CC(=O)NCC(C)C 4.400 5318516;137319921;3009280;25131578;11368078;12314028 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030951);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5318516);LIPIDMAPS:(LMFA08020162 LMFA08020365);SUPERNATURAL:(SN0220217);MESH:(5318516);FooDB:(FDB002929);PUBCHEM:(5318516 137319921 3009280 25131578 11368078 12314028);GNPS:(CCMSLIB00000848299);COCONUT:(CNP0147800);CHEBI:(177860 69686);DSSTox:(DTXSID301019978 DTXSID90864855);LOTUS:(Q27138027 Q105160324 Q104392710 Q103815861);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 140650745966 224.201 725 12.080 731133557086376848 731117952211780898 9668 +1 1 0.119 0.119 -365.582 1.000 0.925 28.158 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ WXSSVJXPONXCFP InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2 Dipiperamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.800 85117276;10348020 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0226335);HMDB:(HMDB0039456);SUPERNATURAL:(SN0422849);FooDB:(FDB019057);PUBCHEM:(85117276 10348020);LOTUS:(Q105314902 Q105314903 Q105314901);PUBCHEMANNOTATIONDRUG:(null) 858783754 593.263 725 12.083 731133564191527922 731117952249529638 9669 +1 1 0.738 0.738 -160.613 1.000 1.000 95.626 C18H25NO [M + H]+ C18H26NO+ BZWGVLKXFYINRC InChI=1S/C18H25NO/c20-17(19-14-8-3-9-15-19)18(12-6-2-7-13-18)16-10-4-1-5-11-16/h1,4-5,10-11H,2-3,6-9,12-15H2 Piperidine, 1-((1-phenylcyclohexyl)carbonyl)- C1CCC(CC1)(C2=CC=CC=C2)C(=O)N3CCCCC3 4.100 2197578 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(2197578);DSSTox:(DTXSID60144772);PUBMED:(null) 137506062402 272.201 725 12.085 731133559422604231 731117952329221422 9671 +1 1 0.398 0.398 -169.380 1.000 1.000 122.956 C17H27NO [M + H]+ C17H28NO+ BQSJNUCEQQSAKU InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19) Dodeca-2E,4E,8Z,10E-Tetraenoic Acid 2-Methylbutylamide CCC(C)CNC(=O)C=CC=CCCC=CC=CC 4.600 5367637;162885251;557378;54576105;54576323 COCONUT:(CNP0151615);SUPERNATURAL:(SN0032874);PUBCHEM:(5367637 162885251 557378 54576105 54576323);LOTUS:(Q104944545 Q104944548) 271581186 262.217 725 12.087 731133557992346548 731117952366970162 9672 +1 1 0.384 0.384 -114.841 1.000 1.000 139.181 C20H27NO3 [M + H]+ C20H28NO3+ PAXQNYHJDFKFEU InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22) 9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2 4.919 74435504;25255091 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0275302);HMDB:(HMDB0033448);CHEBI:(174438);SUPERNATURAL:(SN0280430);FooDB:(FDB011486);PUBCHEM:(74435504 25255091);DSSTox:(DTXSID101316344);LOTUS:(Q76534183 Q105204933);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 330.207 725 12.087 731133619602478603 731117952446661946 9674 +1 1 0.111 0.139 -261.176 1.000 0.974 10.804 C20H27NO3 [M + Na]+ C20H27NNaO3+ ZMPSKFMPHXKCJA InChI=1S/C20H27NO3/c22-19(24-17-14-21-12-8-15(17)9-13-21)18(16-6-2-1-3-7-16)20(23)10-4-5-11-20/h1-3,6-7,15,17-18,23H,4-5,8-14H2 1-Hydroxy-alpha-phenylcyclopentaneacetic acid 3-quinuclidinyl ester C1CCC(C1)(C(C2=CC=CC=C2)C(=O)OC3CN4CCC3CC4)O 3.300 380260 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(380260);DSSTox:(DTXSID20906858 DTXSID60906857) 137506062338 352.189 725 12.089 731133620802049581 731117952484410686 9675 +1 1 0.860 0.860 -106.206 1.000 1.000 173.435 C20H37NO2 [M + H]+ C20H38NO2+ TVZBXGQANBHAIN InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h14-17,22H,2-13,18-19H2,1H3,(H,21,23) (2E,4E)-N-(2-hydroxyethyl)octadeca-2,4-dienamide CCCCCCCCCCCCCC=CC=CC(=O)NCCO 6.700 21158625 PUBCHEM:(21158625) 2 324.290 725 12.090 731133560525706191 731117952522159426 9676 +1 1 0.005 0.005 -476.704 1.000 0.985 62.999 C18H20NO3 [M + H]+ C18H21NO3+ FGWLHDWZXBPRFL InChI=1S/C18H20NO3/c1-2-19(17(13-20)16-11-7-4-8-12-16)18(21)22-14-15-9-5-3-6-10-15/h2-12,17,20H,13-14H2,1H3 C[CH]N(C(CO)C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2 2.800 102177658 PUBCHEM:(102177658) 2 299.152 725 12.091 731133569937724477 731117952597656906 9678 +1 1 0.067 0.067 -255.537 1.000 1.000 117.241 C23H35NO3 [M + H]+ C23H36NO3+ SJFXXCHPVOUCOT InChI=1S/C23H35NO3/c1-7-18(3)22(26)20(5)15-17(2)13-11-9-8-10-12-14-19(4)23(27)24-21(6)16-25/h7-15,20-22,25-26H,16H2,1-6H3,(H,24,27) Myxalamide D CC=C(C)C(C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O 4.800 163053216;6439799;10044889;135815;11954002 COCONUT:(CNP0337885);TeroMol:(TKC194738 TKC194737 TKC194739);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(31875);SUPERNATURAL:(SN0347006);KEGG:(C12161);MESH:(6439799 11954002);PUBCHEM:(163053216 6439799 10044889 135815 11954002);DSSTox:(DTXSID301102656);LOTUS:(Q105254275 Q27114703);PUBMED:(null) 137786032486 374.269 726 12.094 731133584563262636 731117952639599950 9679 +1 1 0.053 0.053 -647.322 1.000 1.000 106.422 C34H40N2O7 [M + H]+ C34H41N2O7+ GCZMAMNLUPNIJZ InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3 3a-[6-({14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl}methyl)-2H-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-3-one CN1CC(=O)C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CN5CCC67CCC(CC6OC8=C(C=CC(=C78)C5)OC)O)OCO4 3.400 14707483;14707484;162879277 COCONUT:(CNP0144835);SUPERNATURAL:(SN0102381);PUBCHEM:(14707483 14707484 162879277);LOTUS:(Q105006579) 271581186 589.292 726 12.094 731133588547851469 731117952715097430 9681 +1 1 0.031 0.031 -501.513 1.000 0.998 66.428 C30H43NO5 [M + H]+ C30H44NO5+ NHSAUJHOEYLNKH InChI=1S/C30H43NO5/c1-17-7-5-9-29(3)13-25-19(11-23(17)29)21(27(32)35-25)15-31(34)16-22-20-12-24-18(2)8-6-10-30(24,4)14-26(20)36-28(22)33/h19-26,34H,1-2,5-16H2,3-4H3 3-{[({8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl}methyl)(hydroxy)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one CC12CCCC(=C)C1CC3C(C2)OC(=O)C3CN(CC4C5CC6C(=C)CCCC6(CC5OC4=O)C)O 5.200 124794611;124794612;124794613;124794614;124867649;124867650;124867651;124867652;51704543;51704544;51704545;51895195;51895196;51895197;41030148;16403335;4836755;98658355;98658356;98658357;98658359;25572735 COCONUT:(CNP0114350);TeroMol:(TKC162330 TKC162329 TKC162331 TKC162332);SUPERNATURAL:(SN0245869);PUBCHEM:(124794611 124794612 124794613 124794614 124867649 124867650 124867651 124867652 51704543 51704544 51704545 51895195 51895196 51895197 41030148 16403335 4836755 98658355 98658356 98658357 98658359 25572735) 11534338 498.322 726 12.095 731133589466404056 731117952761234778 9682 +1 1 0.502 0.502 -271.407 1.000 1.000 120.219 C22H25NO3 [M + H]+ C22H26NO3+ RWIUNGUJHWADDD InChI=1S/C22H25NO3/c1-16(2)20(17-8-4-3-5-9-17)21(24)23-14-12-22(13-15-23)25-18-10-6-7-11-19(18)26-22/h3-11,16,20H,12-15H2,1-2H3 (2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one CC(C)C(C1=CC=CC=C1)C(=O)N2CCC3(CC2)OC4=CC=CC=C4O3 4.600 132473036 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(132473036) 16777218 352.191 726 12.095 731133564652901383 731117952840926562 9684 +1 1 0.042 0.042 -206.466 0.999 0.989 42.800 C23H30O7 [M + Na]+ C23H30NaO7+ DSAAVFKQWZYOND InChI=1S/C23H30O7/c1-7-9-11-16(25)12(19(28)22(3,4)18(11)27)10-13-17(26)15(14(24)8-2)21(30)23(5,6)20(13)29/h25-26,28-29H,7-10H2,1-6H3 4-[(2,6-Dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propylcyclohexa-2,4-dien-1-one CCCC1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O 2.700 162987856 COCONUT:(CNP0260584);SUPERNATURAL:(SN0193995);PUBCHEM:(162987856) 3145730 441.189 726 12.095 731133567005905960 731117952798983518 9683 +1 1 0.553 0.553 -151.600 1.000 0.992 151.510 C36H40N2O6 [M + H]+ C36H41N2O6+ QFSZYBIYCZLMMS InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2 Pipercyclobutanamide B C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 5.600 15508395;162927966;162927967;131751972 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197790);HMDB:(HMDB0036361);CHEBI:(191772);SUPERNATURAL:(SN0304174);MESH:(15508395);FooDB:(FDB015236);PUBCHEM:(15508395 162927966 162927967 131751972);LOTUS:(Q105219749);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 597.297 726 12.095 731133609032832470 731117952882869606 9685 +1 1 0.066 0.066 -703.383 1.000 0.238 135.486 C41H50N2O6 [M + Na]+ C41H50N2NaO6+ XICISCARAHWNOH InChI=1S/C41H50N2O6/c1-3-4-9-27-20-29(21-28-16-18-43-39(24-28)42-17-8-19-44)22-31-12-14-33(30-10-6-5-7-11-30)34-26-37(46)38(49-2)25-32(34)13-15-36(45)41(48)40(47)35(31)23-27/h5-7,10-11,16,18,24-27,29,31,33,35,41,44,46,48H,3-4,8-9,13,15,17,19-23H2,1-2H3,(H,42,43) 18-butyl-7,14-dihydroxy-20-({2-[(3-hydroxypropyl)amino]pyridin-4-yl}methyl)-8-methoxy-4-phenyltricyclo[14.5.0.0⁵,¹⁰]henicosa-5(10),6,8-trien-2-yne-13,15-dione CCCCC1CC(CC2C#CC(C3=CC(=C(C=C3CCC(=O)C(C(=O)C2C1)O)OC)O)C4=CC=CC=C4)CC5=CC(=NC=C5)NCCCO 8.200 162887182;162887183 COCONUT:(CNP0153787);SUPERNATURAL:(SN0430791);PUBCHEM:(162887182 162887183) 3145730 689.359 726 12.097 731133603290830201 731117952958367086 9687 +1 1 0.109 0.109 -263.713 0.961 0.029 49.715 C22H25NO3 [M + Na]+ C22H25NNaO3+ RWIUNGUJHWADDD InChI=1S/C22H25NO3/c1-16(2)20(17-8-4-3-5-9-17)21(24)23-14-12-22(13-15-23)25-18-10-6-7-11-19(18)26-22/h3-11,16,20H,12-15H2,1-2H3 (2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one CC(C)C(C1=CC=CC=C1)C(=O)N2CCC3(CC2)OC4=CC=CC=C4O3 4.600 132473036 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(132473036) 16777218 374.173 726 12.098 731133568805262388 731117952996115826 9688 +1 1 0.091 0.091 -388.949 1.000 1.000 60.206 C28H39NO4 [M + H]+ C28H40NO4+ VWVSRQXJHVBOPN InChI=1S/C28H39NO4/c1-21(2)9-7-11-23(5)13-15-25(16-14-24(6)12-8-10-22(3)4)28(30)33-27-19-17-26(18-20-27)29(31)32/h9-10,13-14,17-20,25H,7-8,11-12,15-16H2,1-6H3 (4-Nitrophenyl) 2-(3,7-dimethylocta-2,6-dienyl)-5,9-dimethyldeca-4,8-dienoate CC(=CCCC(=CCC(CC=C(C)CCC=C(C)C)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])C)C 9.100 86739207;54415097 TeroMol:(TKC071348);PUBCHEM:(86739207 54415097) 8388610 454.296 726 12.098 731133596173096230 731117953038058870 9689 +1 1 0.087 0.087 -778.572 1.000 1.000 55.953 C32H41N7O7 [M + Na]+ C32H41N7NaO7+ PTFXRYCIOYRTRN InChI=1S/C32H41N7O7/c1-4-44-29(41)22-13-17(9-11-38-12-10-34-31(38)39-16-35-25-27(39)36-30(33)37-28(25)40)24-21(45-22)15-20-19(26(24)43-3)14-23(46-20)32(2,42)18-7-5-6-8-18/h9-10,12-13,15,18,23,25,27,30,35-36,42H,4-8,11,14,16,33H2,1-3H3,(H,37,40) CCOC(=O)C1=CC(=CCN2C=CN=C2N3CNC4C3NC(NC4=O)N)C5=C(O1)C=C6C(=C5OC)CC(O6)C(C)(C7CCCC7)O 2.000 163157666;163157667 COCONUT:(CNP0462565);SUPERNATURAL:(SN0294563);PUBCHEM:(163157666 163157667) 3145730 658.296 726 12.101 731133605316679053 731117953080001914 9690 +1 1 0.057 0.057 -383.763 0.922 0.844 104.601 C36H40N4O8 [M + H]+ C36H41N4O8+ HQRISRNXSPLHBJ InChI=1S/C36H40N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) 3-[7,12,17-Tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)N4)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O 3.000 5289115;429959 BloodExposome:(429959);PUBCHEM:(5289115 429959);PUBMED:(null) 4194370 657.293 726 12.102 731133650447390525 731117953121944958 9691 +1 1 0.025 0.025 -525.618 1.000 1.000 71.826 C22H36N2O3 [M + H]+ C22H37N2O3+ SZEUEWJWYNLAHP InChI=1S/C22H36N2O3/c1-3-4-5-12-21(27)23-13-8-15-24-14-7-10-18(24)16-20(26)22-17(2)9-6-11-19(22)25/h6,11,17-18,22H,3-5,7-10,12-16H2,1-2H3,(H,23,27) N-[3-[2-[2-[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl]-2-oxoethyl]pyrrolidin-1-yl]propyl]hexanamide CCCCCC(=O)NCCCN1CCCC1CC(=O)C2C(CC=CC2=O)C 3.400 101838229;101838230;101838231;101838232;24762739 MESH:(101838229 101838231);PUBCHEM:(101838229 101838230 101838231 101838232 24762739);PUBMED:(null) 70 377.280 726 12.102 731133591387395310 731117953168082306 9692 +1 1 0.433 0.572 -142.088 1.000 1.000 180.718 C19H22O5 [M + H]+ C19H23O5+ PYSIIZCKWCWZPP InChI=1S/C19H22O5/c1-20-15-8-13(9-16(12-15)21-2)6-7-14-10-17(22-3)19(24-5)18(11-14)23-4/h6-12H,1-5H3 5-[2-(3,5-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene COC1=CC(=CC(=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OC 4.000 9818893;54215251;44411947 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0164816);SUPERNATURAL:(SN0298734);MESH:(54215251);PUBCHEM:(9818893 54215251 44411947);PUBMED:(null) 19923014 331.155 726 12.103 731133627684902484 731117953210025350 9693 +1 1 0.033 0.033 -199.282 1.000 1.000 144.378 C17H30N2O2 [M + H]+ C17H31N2O2+ ZJDHJMDJMYHXBY InChI=1S/C17H30N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(18-15-20)19-16-21/h17H,2-14H2,1H3 1,1-Diisocyanatopentadecane CCCCCCCCCCCCCCC(N=C=O)N=C=O 9.300 139767928 PUBCHEM:(139767928) 2 295.238 726 12.103 731133570722059347 731117953289717134 9695 +1 1 -Infinity -Infinity -253.184 1.000 0.801 117.000 C17H26N3O5 [M + H]+ C17H27N3O5+ USNUHDLTUGBQNN InChI=1S/C17H26N3O5/c1-16(2)11-12(17(3,4)20(16)24)15(23)18-7-9-25-10-8-19-13(21)5-6-14(19)22/h5-6,12H,7-11H2,1-4H3,(H,18,23) 3-[2-(2-Maleimidoethoxy)ethylcarbamoyl]-PROXYL CC1(CC(C(N1[O])(C)C)C(=O)NCCOCCN2C(=O)C=CC2=O)C -0.500 2724308 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(2724308);DSSTox:(DTXSID60369125) 137506062338 353.194 726 12.104 731133648186660641 731117953327465874 9696 +1 1 0.711 0.711 -219.477 1.000 0.670 131.754 C20H29NO3 [M + Na]+ C20H29NNaO3+ RIIYLNBWAREERF InChI=1S/C20H29NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7,9,11-13,16H,3-6,8,10,14-15H2,1-2H3,(H,21,22) (8E)-N-Isobutyl-9-(3,4-Methylenedioxyphenyl)Nona-8-Enamide CC(C)CNC(=O)CCCCCCC=CC1=CC2=C(C=C1)OCO2 5.200 163022513;16122394 COCONUT:(CNP0299301);CHEBI:(70103);SUPERNATURAL:(SN0326188);PUBCHEM:(163022513 16122394);LOTUS:(Q105236899 Q27138442);PUBMED:(null) 271581282 354.205 726 12.106 731133586668803266 731117953377797526 9697 +1 2 0.046 0.046 -244.075 0.350 0.001 68.170 C16H30N4O2 [M + Na]+ C16H30N4NaO2+ ZDTDUAYRLVDHEJ InChI=1S/C16H30N4O2/c21-15(13-19-9-10-19)17-7-5-3-1-2-4-6-8-18-16(22)14-20-11-12-20/h1-14H2,(H,17,21)(H,18,22) Acetamide, N,N'-octamethylenebis(2-(1-aziridinyl)- C1CN1CC(=O)NCCCCCCCCNC(=O)CN2CC2 1.100 15249 PUBCHEMANNOTATIONSAFETYANDTOXIC;MESH:(15249);PUBCHEM:(15249);DSSTox:(DTXSID30165873);PUBMED 137506062406 333.226 726 12.107 731133625327703615 731117953415546266 9698 +1 1 0.925 0.925 -115.549 1.000 1.000 72.742 C20H29NO3 [M + H]+ C20H30NO3+ RIIYLNBWAREERF InChI=1S/C20H29NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7,9,11-13,16H,3-6,8,10,14-15H2,1-2H3,(H,21,22) (8E)-N-Isobutyl-9-(3,4-Methylenedioxyphenyl)Nona-8-Enamide CC(C)CNC(=O)CCCCCCC=CC1=CC2=C(C=C1)OCO2 5.200 163022513;16122394 COCONUT:(CNP0299301);CHEBI:(70103);SUPERNATURAL:(SN0326188);PUBCHEM:(163022513 16122394);LOTUS:(Q105236899 Q27138442);PUBMED:(null) 271581282 332.223 727 12.108 731133606486889909 731117953470072222 9699 +1 1 0.189 0.189 -188.362 1.000 1.000 216.836 C27H22O6 [M + H]+ C27H23O6+ TWWZIQPFPUBQKO InChI=1S/C27H22O6/c1-17-26(19-10-13-22(30-2)24(15-19)31-3)27(29)21-12-11-20(16-23(21)32-17)33-25(28)14-9-18-7-5-4-6-8-18/h4-16H,1-3H3 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 3-phenylprop-2-enoate CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C=CC3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC 5.300 1522945;1522946 COCONUT:(CNP0210318);SUPERNATURAL:(SN0362217);PUBCHEM:(1522945 1522946) 3145730 443.149 727 12.109 731133679455197260 731117953512015266 9700 +1 1 0.070 0.070 -166.981 1.000 1.000 249.727 C13H22O3 [M + H]+ C13H23O3+ WMLUUEQUFVFBGR InChI=1S/C13H22O3/c1-4-5-6-7-13(16)10(3)9(2)12(15)11(13)8-14/h11,14,16H,4-8H2,1-3H3 CCCCCC1(C(C(=O)C(=C1C)C)CO)O 1.800 163114941;132520339 COCONUT:(CNP0435394);SUPERNATURAL:(SN0414252);PUBCHEM:(163114941 132520339);PUBMED:(null) 3145794 227.165 727 12.110 731133608328189382 731117953558152614 9701 +1 2 0.115 0.115 -223.213 0.010 0.020 54.133 C28H36N6O2 [M + Na]+ C28H36N6NaO2+ MWPRVMDXICOVBG InChI=1S/C28H36N6O2/c1-20-15-21(2)27(22(3)16-20)32(4)26-5-6-29-28(31-26)30-23-17-24(33-7-11-35-12-8-33)19-25(18-23)34-9-13-36-14-10-34/h5-6,15-19H,7-14H2,1-4H3,(H,29,30,31) 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine CC1=CC(=C(C(=C1)C)N(C)C2=NC(=NC=C2)NC3=CC(=CC(=C3)N4CCOCC4)N5CCOCC5)C 4.700 25015023 PUBCHEM:(25015023) 2 511.281 727 12.110 731133592616326405 731117953600095658 9702 +1 1 0.023 0.032 -494.753 1.000 1.000 128.069 C27H34N2O6 [M + H]+ C27H35N2O6+ MYQXEVZHWDILHG InChI=1S/C27H34N2O6/c1-26(2,3)35-24(32)28-16-10-9-15-27(4,23(30)31)29-25(33)34-17-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,22H,9-10,15-17H2,1-4H3,(H,28,32)(H,29,33)(H,30,31) (S)-Na-Fmoc-Nw-Boc-alpha-methyllysine CC(C)(C)OC(=O)NCCCCC(C)(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13 4.700 75534968;75534971;122362430 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(75534968 75534971 122362430);DSSTox:(DTXSID801122572) 137506062338 483.250 727 12.111 731133675063760917 731117953637844398 9703 +1 1 0.032 0.032 -389.680 1.000 1.000 113.128 C29H31NO7 [M + H]+ C29H32NO7+ ATYUCXIJDKHOPX InChI=1S/C29H31NO7/c1-34-26-15-19(36-14-8-7-13-28(31)32)16-27(35-2)24(26)17-30-29(33)37-18-25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-6,9-12,15-16,25H,7-8,13-14,17-18H2,1-2H3,(H,30,33)(H,31,32) 5-(4-(9-Fluorenylmethyloxycarbonyl)aminomethyl-3,5-dimethoxyphenoxy)valeric acid COC1=CC(=CC(=C1CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)OC)OCCCCC(=O)O 4.700 130773 MESH:(130773);PUBCHEM:(130773);DSSTox:(DTXSID30150966);PUBMED:(null) 137438953542 506.218 727 12.113 731133629891106421 731117953679787442 9704 +1 1 0.091 0.091 -300.067 1.000 1.000 211.009 C22H25NO4 [M + H]+ C22H26NO4+ SHGFQSFSJDFZLK InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3 2,3,5-Trimethyl-6-[3-Oxo-3-(Piperidin-1-Yl)propyl]-7h-Furo[3,2-G][1]benzopyran-7-One CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)N4CCCCC4)C)C 3.500 4914255 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(4914255);PUBMED:(null) 16777282 368.186 727 12.114 731133685021038750 731117953721730486 9705 +1 1 0.119 0.119 -72.948 1.000 1.000 181.382 C15H22O [M - H2O + H]+ C15H21+ JIJQKFPGBBEJNF InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3 Curlone CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 4.000 9815837;14287405;162999608;10921989;196216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037068);TeroMol:(TKC042728 TKC136005);BloodExposome:(196216);SUPERNATURAL:(SN0166318);MESH:(196216);FooDB:(FDB016052);PUBCHEM:(9815837 14287405 162999608 10921989 196216);COCONUT:(CNP0273254);CHEBI:(176639);DSSTox:(DTXSID001002746 DTXSID301318158);LOTUS:(Q67879736 Q105129135);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JIJQKFPGBBEJNF-UHFFFAOYSA-N) 138310320254 201.164 727 12.115 731133597104231740 731117953759479226 9706 +1 1 0.147 0.147 -324.642 1.000 0.960 20.295 C22H25NO4 [M + Na]+ C22H25NNaO4+ DZWPZYYZQBLBCG InChI=1S/C22H25NO4/c1-15-19-14-21(27-4)20(26-3)13-17(19)10-11-23(15)22(24)9-8-16-6-5-7-18(12-16)25-2/h5-9,12-15H,10-11H2,1-4H3 1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one CC1C2=CC(=C(C=C2CCN1C(=O)C=CC3=CC(=CC=C3)OC)OC)OC 3.700 163031234;163031235;16405762;7097161;7097162;71963941 COCONUT:(CNP0309855);SUPERNATURAL:(SN0079985);PUBCHEM:(163031234 163031235 16405762 7097161 7097162 71963941) 3145730 390.168 727 12.116 731133586593305783 731117953797227966 9707 +1 1 0.534 0.534 -306.251 1.000 0.886 43.139 C39H54N2O6 [M + Na]+ C39H54N2NaO6+ HTCOWZIGDUAARU InChI=1S/C39H54N2O6/c1-39(2,37(42)19-15-31-13-17-33(35(29-31)44-3)46-27-11-25-40-21-7-5-8-22-40)38(43)20-16-32-14-18-34(36(30-32)45-4)47-28-12-26-41-23-9-6-10-24-41/h13-20,29-30H,5-12,21-28H2,1-4H3 1,7-Bis[3-methoxy-4-(3-piperidinopropoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione CC(C)(C(=O)C=CC1=CC(=C(C=C1)OCCCN2CCCCC2)OC)C(=O)C=CC3=CC(=C(C=C3)OCCCN4CCCCC4)OC 7.300 71763982 PUBCHEM:(71763982) 2 669.390 727 12.117 731133600619058508 731117953834976706 9708 +1 1 0.041 0.041 -660.139 1.000 0.999 27.149 C41H54N2O6 [M + Na]+ C41H54N2NaO6+ GGJOODZQUSLSAM InChI=1S/C41H54N2O6/c1-48-41-34(19-26-14-16-42-24-26)33(22-37(46)40(41)47)39-23-36(45)31-12-10-28(21-38(31)49-39)27-11-13-35(44)32(20-27)29-7-5-6-25(18-29)15-17-43-30-8-3-2-4-9-30/h5,7,11,13-14,16,20,22,24-25,28-31,36,38-39,42-47H,2-4,6,8-10,12,15,17-19,21,23H2,1H3 5-[7-(3-{5-[2-(cyclohexylamino)ethyl]cyclohex-2-en-1-yl}-4-hydroxyphenyl)-4-hydroxy-octahydro-2H-1-benzopyran-2-yl]-3-methoxy-4-[(1H-pyrrol-3-yl)methyl]benzene-1,2-diol COC1=C(C(=CC(=C1O)O)C2CC(C3CCC(CC3O2)C4=CC(=C(C=C4)O)C5CC(CC=C5)CCNC6CCCCC6)O)CC7=CNC=C7 7.300 162793724;162793726 COCONUT:(CNP0087870);SUPERNATURAL:(SN0105023);PUBCHEM:(162793724 162793726) 3145730 693.388 727 12.117 731133632462214795 731117953910474182 9709 +1 1 -Infinity -Infinity -702.232 1.000 0.547 133.310 C22H24NO4 [M + H]+ C22H25NO4+ ZSZWEURREVXTHG InChI=1S/C22H24NO4/c1-14(20(24)27-22(2,3)4)23-21(25)26-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19H,1,13H2,2-4H3,(H,23,25) CC(C)(C)OC(=O)C([CH2])NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13 4.400 101134800 PUBCHEM:(101134800) 2 367.178 727 12.118 731133636262254248 731117953952417226 9711 +1 1 0.396 0.396 -60.993 1.000 1.000 287.139 C15H22O [M + H]+ C15H23O+ WTOYNNBCKUYIKC InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3 Nootkatone CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C 3.900 58721985;9794438;6553902;6569953;51403815;51403816;7567181;60160663;89256616;1760966;20797;1268142;57483265 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013687 HMDB0303909);TeroMol:(TKC033765 TKC133198);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1268142);SUPERNATURAL:(SN0419673);HSDB:(4674-50-4);MESH:(1268142);FooDB:(FDB014799 FDB029762);PUBCHEM:(58721985 9794438 6553902 6569953 51403815 51403816 7567181 60160663 89256616 1760966 20797 1268142 57483265);COCONUT:(CNP0135408);NORMAN:(NS00013048);METACYC:(CPD-18925);CHEBI:(81377 172457);KEGG:(C17914);DSSTox:(DTXSID20904531 DTXSID8047050);LOTUS:(Q417896 Q104667203);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(WTOYNNBCKUYIKC-UHFFFAOYSA-N) 138511911806 219.175 727 12.119 731133602036733296 731117953990165966 9712 +1 1 0.035 0.035 -950.221 1.000 1.000 63.021 C41H54N2O6 [M + H]+ C41H55N2O6+ GGJOODZQUSLSAM InChI=1S/C41H54N2O6/c1-48-41-34(19-26-14-16-42-24-26)33(22-37(46)40(41)47)39-23-36(45)31-12-10-28(21-38(31)49-39)27-11-13-35(44)32(20-27)29-7-5-6-25(18-29)15-17-43-30-8-3-2-4-9-30/h5,7,11,13-14,16,20,22,24-25,28-31,36,38-39,42-47H,2-4,6,8-10,12,15,17-19,21,23H2,1H3 5-[7-(3-{5-[2-(cyclohexylamino)ethyl]cyclohex-2-en-1-yl}-4-hydroxyphenyl)-4-hydroxy-octahydro-2H-1-benzopyran-2-yl]-3-methoxy-4-[(1H-pyrrol-3-yl)methyl]benzene-1,2-diol COC1=C(C(=CC(=C1O)O)C2CC(C3CCC(CC3O2)C4=CC(=C(C=C4)O)C5CC(CC=C5)CCNC6CCCCC6)O)CC7=CNC=C7 7.300 162793724;162793726 COCONUT:(CNP0087870);SUPERNATURAL:(SN0105023);PUBCHEM:(162793724 162793726) 3145730 671.406 727 12.119 731133639265375978 731117954027914706 9713 +1 1 0.048 0.048 -794.037 1.000 1.000 122.140 C43H50N2O6 [M + H]+ C43H51N2O6+ KYZREZCBRWRUIB InChI=1S/C43H50N2O6/c1-44-24-30-18-31-9-6-14-42-16-15-41(50)23-32(46)20-33(28-12-13-36(47)39(19-28)51-2)27(17-26-7-4-3-5-8-26)10-11-29(25-45-42)40(41)43(31,42)35-22-38(49)37(48)21-34(30)35/h3-5,7-8,12-13,19,21-22,27,29-31,33,40,44-45,47-50H,6,9,14-18,20,23-25H2,1-2H3 21-benzyl-10,11,16-trihydroxy-20-(4-hydroxy-3-methoxyphenyl)-7-[(methylamino)methyl]-26-azahexacyclo[14.10.2.0¹,¹⁴.0⁵,¹⁴.0⁸,¹³.0¹⁵,²⁴]octacosa-8(13),9,11-trien-22-yn-18-one CNCC1CC2CCCC34C2(C5C(CN3)C#CC(C(CC(=O)CC5(CC4)O)C6=CC(=C(C=C6)O)OC)CC7=CC=CC=C7)C8=CC(=C(C=C18)O)O 4.800 162964339;162964340;162964341 COCONUT:(CNP0235624);SUPERNATURAL:(SN0199204);PUBCHEM:(162964339 162964340 162964341) 3145730 691.374 727 12.121 731133657942611831 731117954111800794 9715 +1 1 0.465 0.465 -216.881 1.000 1.000 185.932 C32H36N2O6 [M + H]+ C32H37N2O6+ ZQTGNEFTUYHAAU InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2 Nigramide P C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.300 163023494;11432734;72959348;132602695 COCONUT:(CNP0300526);SUPERNATURAL:(SN0477772);PUBCHEM:(163023494 11432734 72959348 132602695);LOTUS:(Q105381741 Q105381742) 271581186 545.265 727 12.121 731133811626105938 731117954069857750 9714 +1 1 0.639 0.896 -116.175 1.000 1.000 150.471 C22H37NO2 [M + H]+ C22H38NO2+ ZJAZJFFAMYVENT InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,15-16,24H,2,5,8,11-14,17-21H2,1H3,(H,23,25) CCC=CCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.725 LIPIDMAPS:(LMFA08040064) 2147483648 348.290 727 12.123 731133622437828147 731117954149549534 9716 +1 1 0.549 0.549 -89.152 1.000 1.000 140.788 C22H27NO3 [M + H]+ C22H28NO3+ NYSPLUVUHIKYHV InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2 1-[(2E,4E,10E)-10-(3,4-Methylenedioxyphenyl)-2,4,10-Undecatrienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.100 50994145;75597680 COCONUT:(CNP0085239);CHEBI:(70089);SUPERNATURAL:(SN0258788);PUBCHEM:(50994145 75597680);PUBMED:(null) 3145826 354.207 728 12.125 731133605429925282 731117954229241318 9718 +1 1 0.068 0.068 -325.566 1.000 0.908 20.784 C36H38N2O6 [M + Na]+ C36H38N2NaO6+ WFTAIBMNCPUNPK InChI=1S/C36H38N2O6/c1-37-14-12-26-27-20-31(34(40)35(26)42-4)43-24-9-5-8-22(15-24)18-29-32-23(11-13-38(29)2)19-30(41-3)33(39)36(32)44-25-10-6-7-21(16-25)17-28(27)37/h5-10,15-16,19-20,28-29,39-40H,11-14,17-18H2,1-4H3 11,27-dimethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.1³,⁷.1⁹,¹³.1¹⁹,²³.0²⁸,³².0¹⁷,³⁵]hexatriaconta-3(36),4,6,9(35),10,12,19(34),20,22,25,27,32-dodecaene-10,26-diol CN1CCC2=CC(=C(C3=C2C1CC4=CC(=CC=C4)OC5=C(C(=C6CCN(C(C6=C5)CC7=CC(=CC=C7)O3)C)OC)O)O)OC 6.000 163057137;163057136 COCONUT:(CNP0343744);SUPERNATURAL:(SN0409072);PUBCHEM:(163057137 163057136) 3145730 617.263 728 12.129 731133685629212841 731117954262795754 9719 +1 1 0.032 0.032 -304.090 1.000 1.000 176.608 C36H38N2O6 [M + H]+ C36H39N2O6+ LFFQVHXIFJLJSP InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3 Aromoline CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC 6.000 5320261;162920198;3246346;122728;362574 COCONUT:(CNP0189606);NORMAN:(NS00094121);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0203850);MESH:(362574);PUBCHEM:(5320261 162920198 3246346 122728 362574);DSSTox:(DTXSID30966226);LOTUS:(Q76085489 Q82948602 Q104888176);PUBMED:(null);KNAPSACK:(LFFQVHXIFJLJSP-UHFFFAOYSA-N) 137777905750 595.281 728 12.131 731133718260898260 731117954304738798 9720 +1 1 0.047 0.047 -622.064 0.995 0.134 16.327 C43H50N2O6 [M + Na]+ C43H50N2NaO6+ KYZREZCBRWRUIB InChI=1S/C43H50N2O6/c1-44-24-30-18-31-9-6-14-42-16-15-41(50)23-32(46)20-33(28-12-13-36(47)39(19-28)51-2)27(17-26-7-4-3-5-8-26)10-11-29(25-45-42)40(41)43(31,42)35-22-38(49)37(48)21-34(30)35/h3-5,7-8,12-13,19,21-22,27,29-31,33,40,44-45,47-50H,6,9,14-18,20,23-25H2,1-2H3 21-benzyl-10,11,16-trihydroxy-20-(4-hydroxy-3-methoxyphenyl)-7-[(methylamino)methyl]-26-azahexacyclo[14.10.2.0¹,¹⁴.0⁵,¹⁴.0⁸,¹³.0¹⁵,²⁴]octacosa-8(13),9,11-trien-22-yn-18-one CNCC1CC2CCCC34C2(C5C(CN3)C#CC(C(CC(=O)CC5(CC4)O)C6=CC(=C(C=C6)O)OC)CC7=CC=CC=C7)C8=CC(=C(C=C18)O)O 4.800 162964339;162964340;162964341 COCONUT:(CNP0235624);SUPERNATURAL:(SN0199204);PUBCHEM:(162964339 162964340 162964341) 3145730 713.356 728 12.135 731133629723334253 731117954342487538 9721 +1 1 0.623 0.763 -79.914 1.000 1.000 91.241 C18H13NO4 [M + H]+ C18H14NO4+ DXVWMHWWESIWQN InChI=1S/C18H13NO4/c1-22-17-13-9-5-3-4-6-10(9)15(20)14-12(13)11(7-8-19-14)16(21)18(17)23-2/h3-8,21H,1-2H3 Isomoschatoline COC1=C2C3=CC=CC=C3C(=O)C4=NC=CC(=C24)C(=C1OC)O 3.200 158503 COCONUT:(CNP0303046);SUPERNATURAL:(SN0078393);PUBCHEM:(158503);DSSTox:(DTXSID60232305);LOTUS:(Q83113321);KNAPSACK:(DXVWMHWWESIWQN-UHFFFAOYSA-N) 137710534674 308.092 728 12.137 731133690087758003 731117954384430582 9722 +1 1 0.064 0.064 -670.435 1.000 1.000 42.975 C33H38FN3O5 [M + H]+ C33H39FN3O5+ UZOOGOCMUARFDV InChI=1S/C33H38FN3O5/c1-33(17-24-18-35-28-5-3-2-4-27(24)28,31(40)36-26(16-29(38)39)15-19-6-8-25(34)9-7-19)37-32(41)42-30-22-11-20-10-21(13-22)14-23(30)12-20/h2-9,18,20-23,26,30,35H,10-17H2,1H3,(H,36,40)(H,37,41)(H,38,39) 3-[(2S)-2-{[(adamantan-2-yloxy)carbonyl]amino}-2-(1H-indol-3-ylmethyl)propanamido]-4-(4-fluorophenyl)butanoic acid CC(CC1=CNC2=CC=CC=C21)(C(=O)NC(CC3=CC=C(C=C3)F)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6 5.600 9916170;9916171;44457632 PUBCHEMANNOTATIONBIO:(null);MESH:(9916170 9916171 44457632);PUBCHEM:(9916170 9916171 44457632);PUBMED:(null) 16777286 576.287 728 12.138 731133719787624935 731117954422179322 9723 +1 1 0.018 0.052 -425.951 1.000 0.744 43.735 C38H44N2O6 [M + H]+ C38H45N2O6+ MEETXPGMOAAZPG InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(43-4)33(41)22-29(26)31(39)17-24-7-10-28(11-8-24)46-38-19-25(9-12-34(38)42-3)18-32-30-23-37(45-6)36(44-5)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3 1-[(4-{5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)OC)O)OC 6.700 102154039;10438922;44559012;319847;362571 COCONUT:(CNP0285578);SUPERNATURAL:(SN0223194);PUBCHEM:(102154039 10438922 44559012 319847 362571);DSSTox:(DTXSID60312999);LOTUS:(Q105162187);PUBMED:(null) 137710534722 625.327 729 12.143 731133619749279254 731117954459928062 9724 +1 2 0.083 0.083 -313.186 0.198 0.142 93.815 C19H23N5O3S [M + K]+ C19H23KN5O3S+ WARPHZMGJWOIRA InChI=1S/C19H23N5O3S/c1-12(2)9-10-24-15-16(23(3)18(27)22-17(15)26)21-19(24)28-11-14(25)20-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,20,25)(H,22,26,27) 2-((7-isopentyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)-N-phenylacetamide CC(C)CCN1C2=C(N=C1SCC(=O)NC3=CC=CC=C3)N(C(=O)NC2=O)C 2.800 980766 SUPERNATURAL:(SN0405186);PUBCHEM:(980766) 1048578 440.116 729 12.143 731133729115757137 731117954497676802 9725 +1 1 0.158 0.158 -255.873 1.000 1.000 138.155 C20H22FN3O5 [M + K]+ C20H22FKN3O5+ SIZQHYOHXHCYHI InChI=1S/C20H22FN3O5/c1-2-29-20(28)23-7-5-22(6-8-23)17-10-16-13(9-15(17)21)18(25)14(19(26)27)11-24(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,26,27) 1-Cyclopropyl-7-[4-(ethoxycarbonyl)piperazin-1-yl]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid CCOC(=O)N1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F 2.005 13340189 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(13340189);PUBMED 67108930 442.116 729 12.143 731133767560747896 731117954539619846 9726 +1 1 0.032 0.032 -341.685 0.833 0.841 71.231 C14H15BN2O4 [M + H]+ C14H16BN2O4+ CSBOJZLPMQOJQD InChI=1S/C14H14BN2O4/c18-14(16-11-4-2-1-3-5-11)17-12-7-6-10-9-21-15(19,20)13(10)8-12/h1-8,19-20H,9H2,(H2,16,17,18)/q-1 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea [B-]1(C2=C(CO1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)(O)O 2.900 138857943 PUBCHEMANNOTATIONBIO;PUBCHEM:(138857943) 16777218 286.125 729 12.144 731133626900567625 731117954602534410 9727 +1 1 0.585 0.585 -139.064 1.000 0.883 140.736 C27H46O9 [M + H]+ C27H47O9+ HUSISCNTLUEZCN InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O 3.300 124899775;124899776;124899777;124899778;51692835;51692836;51692837;51692838;38346261;38346266;38346272;38346278;67458951;101518159;101562099;102302645;162907559;162907560;150485586;90805430;44715454;11497202;139291884;91203997;72984398 COCONUT:(CNP0176099);CHEBI:(139416);LIPIDMAPS:(LMGL04010022);SUPERNATURAL:(SN0135973);PUBCHEM:(124899775 124899776 124899777 124899778 51692835 51692836 51692837 51692838 38346261 38346266 38346272 38346278 67458951 101518159 101562099 102302645 162907559 162907560 150485586 90805430 44715454 11497202 139291884 91203997 72984398);LOTUS:(Q105034009 Q105034010);GNPS:(CCMSLIB00000852861 CCMSLIB00000852864 CCMSLIB00000850535 CCMSLIB00000850532);PUBMED:(null) 2419069026 515.322 729 12.144 731133639194072799 731117954640283150 9728 +1 1 0.239 0.239 -372.684 1.000 0.993 289.646 C38H55N3O4 [M + H]+ C38H56N3O4+ QTTCTKVMQOZXHW InChI=1S/C38H55N3O4/c1-23(2)31-27(43)19-38(22-42)18-17-36(9)25(32(31)38)11-12-29-35(8)15-13-24(34(6,7)28(35)14-16-37(29,36)10)26-20-41(40-39-26)21-30(44)45-33(3,4)5/h13,20,22-23,25,28-29H,11-12,14-19,21H2,1-10H3 tert-butyl 2-[4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]triazol-1-yl]acetate CC(C)C1=C2C3CCC4C(C3(CCC2(CC1=O)C=O)C)(CCC5C4(CC=C(C5(C)C)C6=CN(N=N6)CC(=O)OC(C)(C)C)C)C 7.100 126536506 PUBCHEM:(126536506) 2 618.429 729 12.145 731133646034982656 731117954699003410 9729 +1 1 0.158 0.158 -76.156 1.000 1.000 190.781 C18H28O [M + H]+ C18H29O+ HGFAGNRYCRACAH InChI=1S/C18H28O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h8-9,11,13-14H,6-7,10,12H2,1-5H3 Farnesylideneacetone CC(=CCCC(=CCCC(=CC=CC(=O)C)C)C)C 5.800 53875618;6430774 TeroMol:(TKC100399);METACYC:(CPD-21203);PUBCHEM:(53875618 6430774);PUBMED:(null) 8390722 261.221 729 12.145 731133605861938607 731117954753529366 9730 +1 1 0.751 0.751 -154.526 1.000 0.500 251.942 C21H36O4 [M + H]+ C21H37O4+ GGJRAQULURVTAJ InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3 2,3-dihydroxypropyl octadeca-9,12,15-trienoate CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O 5.274 124511007;9884879;53480979;5317746;5367328;124305059;124306178;162858161;5872092;92477703;92477704;71728430;86742 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0011570 HMDB0252853);MiMeDB:(MMDBc0000794);BloodExposome:(86742 5367328);SUPERNATURAL:(SN0105025);FooDB:(FDB028283);PUBCHEM:(124511007 9884879 53480979 5317746 5367328 124305059 124306178 162858161 5872092 92477703 92477704 71728430 86742);COCONUT:(CNP0121104);NORMAN:(NS00013704);CHEBI:(75576 75577 75575 75610);DSSTox:(DTXSID001018171 DTXSID701173796 DTXSID70864838);LOTUS:(Q27145404);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139375935594 353.269 729 12.145 731133637809952446 731117954866775582 9732 +1 1 0.351 0.351 -208.981 1.000 0.333 166.139 C21H34O3 [M + H]+ C21H35O3+ SGFJJNBUMXQSMU InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3 Oxiran-2-ylmethyl octadeca-9,12,15-trienoate CCC=CCC=CCC=CCCCCCCCC(=O)OCC1CO1 5.900 124578512;124578513;22600253;23624907;54304015;92852359;92852360;71317138 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0252862);BloodExposome:(23624907);PUBCHEM:(124578512 124578513 22600253 23624907 54304015 92852359 92852360 71317138);DSSTox:(DTXSID70635227);PUBMED:(null) 137459925066 335.259 729 12.145 731133639080826572 731117954795472410 9731 +1 1 0.068 0.094 -141.598 1.000 1.000 274.804 C22H30O2 [M + H]+ C22H31O2+ DMYCYVRYLFNVLN InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-15-21(23)19(5)14-22(20)24/h8,10,12,14-15H,6-7,9,11,13H2,1-5H3 Farnesylquinone CC1=CC(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)C 6.100 73175317;44566896;12003027 COCONUT:(CNP0295079);TeroMol:(TKC101691 TKC025635);SUPERNATURAL:(SN0070017);PUBCHEM:(73175317 44566896 12003027);LOTUS:(Q104985388 Q105104120 Q104985389);PUBMED 279969858 327.232 729 12.146 731133823592455323 731117954917107234 9733 +1 1 0.747 0.747 -37.769 0.986 0.438 240.762 C27H46O9 [M + H3N + H]+ C27H50NO9+ HUSISCNTLUEZCN InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O 3.300 124899775;124899776;124899777;124899778;51692835;51692836;51692837;51692838;38346261;38346266;38346272;38346278;67458951;101518159;101562099;102302645;162907559;162907560;150485586;90805430;44715454;11497202;139291884;91203997;72984398 COCONUT:(CNP0176099);CHEBI:(139416);LIPIDMAPS:(LMGL04010022);SUPERNATURAL:(SN0135973);PUBCHEM:(124899775 124899776 124899777 124899778 51692835 51692836 51692837 51692838 38346261 38346266 38346272 38346278 67458951 101518159 101562099 102302645 162907559 162907560 150485586 90805430 44715454 11497202 139291884 91203997 72984398);LOTUS:(Q105034009 Q105034010);GNPS:(CCMSLIB00000852861 CCMSLIB00000852864 CCMSLIB00000850535 CCMSLIB00000850532);PUBMED:(null) 2419069026 532.349 729 12.146 731133649428174637 731117954980021798 9734 +1 1 0.738 0.738 -40.495 1.000 0.989 241.036 C27H46O9 [M - H2O + H]+ C27H45O8+ HUSISCNTLUEZCN InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O 3.300 124899775;124899776;124899777;124899778;51692835;51692836;51692837;51692838;38346261;38346266;38346272;38346278;67458951;101518159;101562099;102302645;162907559;162907560;150485586;90805430;44715454;11497202;139291884;91203997;72984398 COCONUT:(CNP0176099);CHEBI:(139416);LIPIDMAPS:(LMGL04010022);SUPERNATURAL:(SN0135973);PUBCHEM:(124899775 124899776 124899777 124899778 51692835 51692836 51692837 51692838 38346261 38346266 38346272 38346278 67458951 101518159 101562099 102302645 162907559 162907560 150485586 90805430 44715454 11497202 139291884 91203997 72984398);LOTUS:(Q105034009 Q105034010);GNPS:(CCMSLIB00000852861 CCMSLIB00000852864 CCMSLIB00000850535 CCMSLIB00000850532);PUBMED:(null) 2419069026 497.312 729 12.146 731133659884574627 731117955034547754 9735 +1 1 0.072 0.072 -355.526 1.000 1.000 55.357 C28H42N4O5 [M + Na]+ C28H42N4NaO5+ ITSOWDXXSUTXJC InChI=1S/C28H42N4O5/c1-18(2)23(25(34)29-21-11-9-19(3)10-12-21)30-24(33)20-13-16-31(17-14-20)26(35)22-8-7-15-32(22)27(36)37-28(4,5)6/h9-12,18,20,22-23H,7-8,13-17H2,1-6H3,(H,29,34)(H,30,33) tert-butyl 2-[4-({2-methyl-1-[(4-methylphenyl)carbamoyl]propyl}carbamoyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate CC1=CC=C(C=C1)NC(=O)C(C(C)C)NC(=O)C2CCN(CC2)C(=O)C3CCCN3C(=O)OC(C)(C)C 3.600 16399627;124385555;135639408;3719696 COCONUT:(CNP0378903);SUPERNATURAL:(SN0155081);PUBCHEM:(16399627 124385555 135639408 3719696) 3145730 537.304 729 12.146 731133608516933071 731117955101656622 9736 +1 1 0.993 0.993 -4.072 1.000 1.000 143.110 C21H25NO3 [M + H]+ C21H26NO3+ KAYVDASZRFLFRZ InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2 Dehydropipernonaline C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.300 16098225;6439947;147128 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040811);BloodExposome:(6439947);SUPERNATURAL:(SN0180668);MESH:(6439947);FooDB:(FDB020627);PUBCHEM:(16098225 6439947 147128);COCONUT:(CNP0192928);CHEBI:(174566);DSSTox:(DTXSID401315333);LOTUS:(Q76386734 Q105138044 Q105138045);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KAYVDASZRFLFRZ-UHFFFAOYSA-N) 138301931646 340.191 729 12.147 731133614644811233 731117955210708534 9738 +1 1 0.005 0.005 -516.461 1.000 0.997 53.256 C28H31NO6 [M + Na]+ C28H31NNaO6+ AHTQDECRPMPTOZ InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3 N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC 4.700 3137717;1853672;1853673 COCONUT:(CNP0342818);SUPERNATURAL:(SN0006018);PUBCHEM:(3137717 1853672 1853673) 3145730 500.205 729 12.148 731133619967383073 731117955252651578 9739 +1 1 0.976 0.976 -62.481 1.000 0.995 75.094 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.144 729 12.148 731133646446024458 731117955294594622 9740 +1 1 0.158 0.158 -313.131 1.000 0.970 50.606 C21H25NO3 [M + Na]+ C21H25NNaO3+ RVYZVGKIODSCSZ InChI=1S/C21H25NO3/c1-13-19(15-5-9-17(24-3)10-6-15)22-20(14(2)21(13)23)16-7-11-18(25-4)12-8-16/h5-14,19-20,22H,1-4H3 (2R,3S,5R,6R)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-4-one CC1C(NC(C(C1=O)C)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC 3.400 6541754;7064593;7064594;7064595;7064596;7064597;7064598;7064599;7064600;3318789;704385;98162704;25723660;25723663;367137 NORMAN:(NS00017084);PUBCHEM:(6541754 7064593 7064594 7064595 7064596 7064597 7064598 7064599 7064600 3318789 704385 98162704 25723660 25723663 367137);DSSTox:(DTXSID80327166);PUBMED:(null) 137439215682 362.173 729 12.148 731133616238646764 731117955420423754 9743 +1 1 0.051 0.051 -369.884 1.000 1.000 145.878 C28H31NO6 [M + H]+ C28H32NO6+ AHTQDECRPMPTOZ InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3 N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC 4.700 3137717;1853672;1853673 COCONUT:(CNP0342818);SUPERNATURAL:(SN0006018);PUBCHEM:(3137717 1853672 1853673) 3145730 478.223 729 12.148 731133982992785863 731117955378480710 9742 +1 1 0.020 0.020 -387.459 0.641 0.350 63.978 C15H32N2O4 [M + K]+ C15H32KN2O4+ HEJOCOWXPPQFHY InChI=1S/C15H32N2O4/c16-7-5-3-1-2-4-6-8-17-12-9-13(19)15(21)14(20)11(12)10-18/h11-15,17-21H,1-10,16H2 (1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol C1C(C(C(C(C1O)O)O)CO)NCCCCCCCCN -0.200 155804474 PUBCHEMANNOTATIONBIO;PUBCHEM:(155804474) 16777218 343.200 729 12.151 731133627814925920 731117955462366798 9744 +1 1 0.107 0.107 -525.545 1.000 0.981 86.544 C32H52N6O10 [M + H]+ C32H53N6O10+ RMDRQOPVRKJKQN InChI=1S/C32H52N6O10/c1-10-13-21(26(40)29(43)33-14-11-2)34-27(41)22-15-37(16-23(39)47-12-3)32(46)38(22)30(44)25(20(8)9)35-28(42)24(19(6)7)36-31(45)48-17-18(4)5/h11,18-22,24-25H,2,10,12-17H2,1,3-9H3,(H,33,43)(H,34,41)(H,35,42)(H,36,45) ethyl 2-[(4S)-3-[(2S)-3-methyl-2-[(2S)-3-methyl-2-{[(2-methylpropoxy)carbonyl]amino}butanamido]butanoyl]-2-oxo-4-{[1-oxo-1-(prop-2-en-1-ylcarbamoyl)pentan-2-yl]carbamoyl}imidazolidin-1-yl]acetate CCCC(C(=O)C(=O)NCC=C)NC(=O)C1CN(C(=O)N1C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)OCC(C)C)CC(=O)OCC 3.300 23644621;10168779 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23644621 10168779) 16777218 681.382 729 12.152 731133655455389513 731117955504309842 9745 +1 1 0.148 0.148 -398.149 1.000 1.000 65.269 C22H31NO4 [M + H]+ C22H32NO4+ CAXPOHQBALYQLO InChI=1S/C22H31NO4/c1-6-7-16(21-17(24)13-22(2,3)14-18(21)25)23-11-10-15-8-9-19(26-4)20(12-15)27-5/h8-9,12,24H,6-7,10-11,13-14H2,1-5H3 CCCC(=NCCC1=CC(=C(C=C1)OC)OC)C2=C(CC(CC2=O)(C)C)O 3.800 135447553 COCONUT:(CNP0335704 CNP0440534);SUPERNATURAL:(SN0021799 SN0040799);PUBCHEM:(135447553) 3145730 374.233 729 12.153 731133631992452736 731117955546252886 9746 +1 1 0.534 0.743 -63.918 1.000 1.000 65.549 C18H16O6 [M + H]+ C18H17O6+ WSQWAMGRHJQANC InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3 7-Trimethylkaempferol COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC 3.500 5468749 COCONUT:(CNP0115683);NORMAN:(NS00025031);LIPIDMAPS:(LMPK12112698);SUPERNATURAL:(SN0418953);PUBCHEM:(5468749);DSSTox:(DTXSID30165752);LOTUS:(Q63395673);GNPS:(CCMSLIB00000424753 CCMSLIB00000424746);PUBMED:(null);KNAPSACK:(WSQWAMGRHJQANC-UHFFFAOYSA-N) 139858284626 329.103 729 12.154 731133656881452895 731117955584001626 9747 +1 1 0.097 0.097 -347.858 0.710 0.569 150.133 C29H47N5O6 [M + K]+ C29H47KN5O6+ MXKUJVFSHRQBEK InChI=1S/C29H47N5O6/c1-14(2)20(31-15(3)35)25(38)33-23(28(4,5)6)27(40)34-13-17-19(29(17,7)8)21(34)26(39)32-18(22(36)24(30)37)12-16-10-9-11-16/h14,16-21,23H,9-13H2,1-8H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38) (1R,5S)-3-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide CC(C)C(C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC3CCC3)C(=O)C(=O)N)C2(C)C)C(C)(C)C)NC(=O)C 3.000 23644720;44422906 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23644720 44422906);PUBMED:(null) 16777282 600.316 729 12.156 731133669896378345 731117955625944670 9748 +1 1 0.022 0.022 -435.085 1.000 0.999 149.525 C26H40N2O4 [M + H]+ C26H41N2O4+ GGGHPHWQHUJSQA InChI=1S/C26H40N2O4/c1-23(2)12-17-13-25(5,14-23)20-26(21(29)31-24(3,4)32-22(26)30)11-16-10-15-8-6-7-9-18(15)27-19(16)28(17)20/h15-20,27H,6-14H2,1-5H3 2,2,16',18',18'-Pentamethylspiro[1,3-dioxane-5,14'-2-aza-4-azoniapentacyclo[14.3.1.02,15.03,12.05,10]icosane]-4,6-dione CC1(CC2CC(C1)(C3N2C4C(CC5CCCCC5N4)CC36C(=O)OC(OC6=O)(C)C)C)C 5.100 163175301;163175302;163175303;163175304;163175305;163175306 COCONUT:(CNP0473698);SUPERNATURAL:(SN0424665);PUBCHEM:(163175301 163175302 163175303 163175304 163175305 163175306) 3145730 445.307 729 12.157 731133676611459126 731117955663693410 9749 +1 1 -Infinity -Infinity -362.234 0.993 0.800 80.908 C17H29N2O3S [M + H]+ C17H30N2O3S+ MIFIOVMGCORTJF InChI=1S/C17H30N2O3S/c1-2-3-4-5-6-7-8-9-10-11-14-19-22-23(20,21)17-12-15-18-16-13-17/h12-13,15-16,19H,2-11,14H2,1H3/q+1 CCCCCCCCCCCCNO[S+](=O)(C1=CC=NC=C1)[O] 5.700 132600885;132600884 PUBCHEM:(132600885 132600884) 2 342.197 730 12.159 731133670722656244 731117955701442150 9750 +1 1 -Infinity -Infinity -592.199 1.000 0.877 164.737 C21H22NO3 [M + H]+ C21H23NO3+ LVOWKIRXVXJBHR InChI=1S/C21H22NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1,3-10,16,19,24H,11-15H2 C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=C=C[CH]4)O 2.400 101273552 PUBCHEM:(101273552) 2 337.168 730 12.160 731133697335515393 731117955743385194 9751 +1 1 0.181 0.181 -367.051 1.000 1.000 181.907 C24H33NO4 [M + H]+ C24H34NO4+ HJSUXGALSFTJIF InChI=1S/C24H33NO4/c1-17(2)5-7-19(20-8-10-22-24(14-20)29-16-28-22)11-12-25-15-18-6-9-21(26-3)23(13-18)27-4/h6,8-10,13-14,17,19,25H,5,7,11-12,15-16H2,1-4H3 [3-(2H-1,3-benzodioxol-5-yl)-6-methylheptyl][(3,4-dimethoxyphenyl)methyl]amine CC(C)CCC(CCNCC1=CC(=C(C=C1)OC)OC)C2=CC3=C(C=C2)OCO3 5.600 4835069;1808237;1808238;1808239;1808240 COCONUT:(CNP0386145);SUPERNATURAL:(SN0127540);PUBCHEM:(4835069 1808237 1808238 1808239 1808240) 3145730 400.249 730 12.161 731133641639352053 731117955781133934 9752 +1 1 0.223 0.223 -234.993 0.759 0.577 45.876 C21H25NO3 [M + K]+ C21H25KNO3+ KAYVDASZRFLFRZ InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2 Dehydropipernonaline C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.300 16098225;6439947;147128 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040811);BloodExposome:(6439947);SUPERNATURAL:(SN0180668);MESH:(6439947);FooDB:(FDB020627);PUBCHEM:(16098225 6439947 147128);COCONUT:(CNP0192928);CHEBI:(174566);DSSTox:(DTXSID401315333);LOTUS:(Q76386734 Q105138044 Q105138045);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KAYVDASZRFLFRZ-UHFFFAOYSA-N) 138301931646 378.147 730 12.162 731133660568246191 731117955818882674 9753 +1 1 0.314 0.314 -73.500 1.000 0.995 130.013 C16H12O3 [M + H]+ C16H13O3+ MJNSCBRFDOIVIE InChI=1S/C16H12O3/c17-8-2-4-12-3-1-5-13(9-12)14-6-7-15-16(10-14)19-11-18-15/h1-10H,11H2 3-[3-(1,3-Benzodioxol-5-yl)phenyl]prop-2-enal C1OC2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C=CC=O 3.546 163192815 SUPERNATURAL:(SN0227391);PUBCHEM:(163192815);LOTUS:(Q105165538) 269484034 253.086 730 12.163 731133647846922006 731117955856631414 9754 +1 1 0.129 0.129 -382.162 1.000 0.993 199.436 C21H23NO7 [M + H]+ C21H24NO7+ YLLUMDIAASUKCL InChI=1S/C21H23NO7/c1-12-5-7-15(29-12)19(23)17-18(22(9-10-26-2)21(25)20(17)24)13-6-8-14(27-3)16(11-13)28-4/h5-8,11,18,24H,9-10H2,1-4H3 (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one CC1=CC=C(O1)C(=O)C2=C(C(=O)N(C2C3=CC(=C(C=C3)OC)OC)CCOC)O 2.600 7182964;7182965;3147569 COCONUT:(CNP0333589);SUPERNATURAL:(SN0196235);PUBCHEM:(7182964 7182965 3147569) 3145730 402.155 730 12.163 731133672878528522 731117955898574458 9755 +1 1 0.014 0.014 -389.469 1.000 0.068 8.639 C42H46N2O6 [M + Na]+ C42H46N2NaO6+ RTXPNTMKNBCYCF InChI=1S/C42H46N2O6/c1-27(21-29(3)45)43-17-19-49-41-35-13-7-14-36(41)24-32-10-6-12-34(40(32)48)26-38-16-8-15-37(25-33-11-5-9-31(23-35)39(33)47)42(38)50-20-18-44-28(2)22-30(4)46/h5-16,21-22,43-44,47-48H,17-20,23-26H2,1-4H3 (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one CC(=CC(=O)C)NCCOC1=C2CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=CC=CC(=C5O)CC1=CC=C2)OCCNC(=CC(=O)C)C)O 8.700 85419274;11158170;12143062 PUBCHEM:(85419274 11158170 12143062) 2 697.325 730 12.163 731133680491190363 731117955936323198 9756 +1 2 0.048 0.048 -481.782 0.026 0.000 182.704 C36H48O5 [M + K]+ C36H48KO5+ GENQRBVLYJXZQU InChI=1S/C36H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(37)41-25-27(3)32-34(38)30-24-23-28-26(2)20-19-21-29(28)33(30)36(40)35(32)39/h11-12,19-21,23-24,27,38H,4-10,13-18,22,25H2,1-3H3 [(2S)-2-(1-hydroxy-8-methyl-3,4-dioxophenanthren-2-yl)propyl] (Z)-octadec-9-enoate CCCCCCCCC=CCCCCCCCC(=O)OCC(C)C1=C(C2=C(C3=CC=CC(=C3C=C2)C)C(=O)C1=O)O 10.400 163190936;154497126;85136690;162952600;10415411 COCONUT:(CNP0223389);TeroMol:(TKC014585 TKC178534 TKC101301);CHEBI:(66819);SUPERNATURAL:(SN0047893 SN0103577);MESH:(10415411);PUBCHEM:(163190936 154497126 85136690 162952600 10415411);LOTUS:(Q105007242 Q27135452 Q104962128 Q104962122 Q104962126);PUBMED;KNAPSACK:(CKCNLHQWTDJDRS-UHFFFAOYSA-N) 279969910 599.312 730 12.164 731133675743238190 731117955978266242 9757 +1 3 0.129 0.129 -335.649 0.013 0.601 44.810 C20H26FN3O [M + H]+ C20H27FN3O+ AWJAWEHNGOOJNY InChI=1S/C20H26FN3O/c21-17-7-6-15-8-11-24(19(15)12-17)14-20(25)22-13-16-4-3-10-23-9-2-1-5-18(16)23/h6-8,11-12,16,18H,1-5,9-10,13-14H2,(H,22,25) 2-(6-fluoro-1H-indol-1-yl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]acetamide C1CCN2CCCC(C2C1)CNC(=O)CN3C=CC4=C3C=C(C=C4)F 3.200 42506643;74808524;97429731;99731763;93969401 COCONUT:(CNP0394815);SUPERNATURAL:(SN0017143);PUBCHEM:(42506643 74808524 97429731 99731763 93969401);PUBMED 3145794 344.213 730 12.164 731133657208608618 731117956020209286 9758 +1 3 0.062 0.062 -432.980 0.105 0.263 36.598 C28H29N5O2 [M + Na]+ C28H29N5NaO2+ QZXSTQQPLVADHR InChI=1S/C28H29N5O2/c1-3-33(4-2)18-17-30-27(34)21-9-11-22(12-10-21)31-28(35)24-19-26(20-13-15-29-16-14-20)32-25-8-6-5-7-23(24)25/h5-16,19H,3-4,17-18H2,1-2H3,(H,30,34)(H,31,35) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-(4-pyridyl)cinchoninamide CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=NC=C4 3.700 2126848 PUBCHEMANNOTATIONBIO;PUBCHEM:(2126848);PUBMED 16777282 490.221 730 12.164 731133699579468057 731117956192175754 9759 +1 1 0.046 0.046 -387.026 1.000 1.000 155.316 C23H32N2O3 [M + H]+ C23H33N2O3+ KFJWKRRPZNNFEU InChI=1S/C23H32N2O3/c1-5-25(19(2)26)21-11-15-23(16-12-21)28-18-8-6-7-17-27-22-13-9-20(10-14-22)24(3)4/h9-16H,5-8,17-18H2,1-4H3 ACETANILIDE, 4'-(5-(p-(DIMETHYLAMINO)PHENOXY)PENTYLOXY)-N-ETHYL- CCN(C1=CC=C(C=C1)OCCCCCOC2=CC=C(C=C2)N(C)C)C(=O)C 4.500 59704 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(59704);DSSTox:(DTXSID50145490) 137506062338 385.249 730 12.167 731133694269479128 731117956234118798 9760 +1 1 0.047 0.047 -262.650 1.000 1.000 172.674 C21H23NO4 [M + H]+ C21H24NO4+ MEDKKEOTRUMPRT InChI=1S/C21H23NO4/c23-21(14-24-18-6-7-19-20(13-18)26-15-25-19)22-10-8-17(9-11-22)12-16-4-2-1-3-5-16/h1-7,13,17H,8-12,14-15H2 2-(1,3-Benzodioxol-5-yloxy)-1-(4-benzylpiperidin-1-yl)ethanone C1CN(CCC1CC2=CC=CC=C2)C(=O)COC3=CC4=C(C=C3)OCO4 3.900 7894410 PUBCHEM:(7894410) 2 354.170 730 12.167 731133715769481627 731117956280256146 9761 +1 1 0.124 0.124 -178.004 0.999 0.988 198.871 C17H23FN4O2 [M + K]+ C17H23FKN4O2+ QQLGAMNQAKBFNY InChI=1S/C17H23FN4O2/c1-11(2)16-20-17(24-21-16)12(3)19-13-4-5-15(14(18)10-13)22-6-8-23-9-7-22/h4-5,10-12,19H,6-9H2,1-3H3 3-fluoro-4-morpholin-4-yl-N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline CC(C)C1=NOC(=N1)C(C)NC2=CC(=C(C=C2)N3CCOCC3)F 3.100 95271836;95271837;53554036 PUBCHEM:(95271836 95271837 53554036) 2 373.143 730 12.167 731133706202274117 731117956318004886 9762 +1 1 0.049 0.049 -443.675 0.906 1.000 166.514 C33H53N5O5 [M + H]+ C33H54N5O5+ BKQUQGAKNSXOHH InChI=1S/C33H53N5O5/c1-9-19(5)25-30(40)34-24(18-23-16-14-13-15-17-23)29(39)35-26(20(6)10-2)31(41)37-28(22(8)12-4)33(43)38-27(21(7)11-3)32(42)36-25/h13-17,19-22,24-28H,9-12,18H2,1-8H3,(H,34,40)(H,35,39)(H,36,42)(H,37,41)(H,38,43) 3-benzyl-6,9,12,15-tetrakis(butan-2-yl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)C(C)CC)C(C)CC)C(C)CC 5.600 75074142;44572038 COCONUT:(CNP0078455);SUPERNATURAL:(SN0028190);PUBCHEM:(75074142 44572038);PUBMED:(null) 3145794 600.414 730 12.167 731133706655258961 731117956364142234 9763 +1 1 0.900 0.900 -41.792 1.000 1.000 79.756 C16H19NO3 [M + H]+ C16H20NO3+ WHAAPCGHVWVUEX InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) Piperlonguminine CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 3.122 5320621;24180653;88780278;276752;24763329;24763330 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030187);BloodExposome:(5320621);SUPERNATURAL:(SN0410048);MESH:(5320621);FooDB:(FDB002005);PUBCHEM:(5320621 24180653 88780278 276752 24763329 24763330);GNPS:(CCMSLIB00000080181);COCONUT:(CNP0230795);CHEBI:(173942);DSSTox:(DTXSID401021742);LOTUS:(Q15425267 Q105305172 Q104200215 Q105305175);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(WHAAPCGHVWVUEX-UHFFFAOYSA-N) 138301935742 274.144 730 12.168 731133659792299929 731117956401890974 9764 +1 1 0.028 0.028 -582.447 1.000 1.000 110.466 C34H42N2O6 [M + H]+ C34H43N2O6+ XGRYDJSRYGHYOO InChI=1S/C34H42N2O6/c37-25-9-5-21(6-10-25)29-31(33(39)41-19-23-13-17-35-15-1-3-27(23)35)30(22-7-11-26(38)12-8-22)32(29)34(40)42-20-24-14-18-36-16-2-4-28(24)36/h5-12,23-24,27-32,37-38H,1-4,13-20H2 1,3-bis[(hexahydro-1H-pyrrolizin-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate C1CC2C(CCN2C1)COC(=O)C3C(C(C3C4=CC=C(C=C4)O)C(=O)OCC5CCN6C5CCC6)C7=CC=C(C=C7)O 4.500 101421442;162970086;162970087;3083617;12443411 COCONUT:(CNP0241584);SUPERNATURAL:(SN0429700);PUBCHEM:(101421442 162970086 162970087 3083617 12443411);DSSTox:(DTXSID00967260) 137442099202 575.312 730 12.168 731133729472272987 731117956452222626 9765 +1 1 0.069 0.069 -291.293 1.000 1.000 184.021 C23H31NO4 [M + H]+ C23H32NO4+ KBMIAOOINVPGCC InChI=1S/C23H31NO4/c1-2-3-4-5-6-7-8-9-10-11-14-26-23(25)20(17-24)15-19-12-13-21-22(16-19)28-18-27-21/h12-13,15-16H,2-11,14,18H2,1H3 Dodecyl 3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate CCCCCCCCCCCCOC(=O)C(=CC1=CC2=C(C=C1)OCO2)C#N 6.611 102059975;59098344;72516235 PUBCHEM:(102059975 59098344 72516235) 2 386.233 730 12.169 731133697599756556 731117956494165670 9766 +1 1 0.924 0.924 -26.681 1.000 1.000 86.459 C21H27NO3 [M + H]+ C21H28NO3+ PKLGRWSJBLGIBF InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2 Pipernonaline C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3 4.800 9974595;71319353 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030339);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(9974595);SUPERNATURAL:(SN0287816);MESH:(9974595);PUBCHEM:(9974595 71319353);GNPS:(CCMSLIB00000848519);COCONUT:(CNP0342237);CHEBI:(174598);DSSTox:(DTXSID30749379);LOTUS:(Q82698889 Q76414906);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137832173678 342.207 730 12.170 731133664682858445 731117956544497322 9767 +1 1 -Infinity -Infinity -463.451 1.000 0.973 96.987 C16H28N3O5 [M + H]+ C16H29N3O5+ GSFFZFJIYZQQCN InChI=1S/C16H28N3O5/c1-15(2)9-11(16(3,4)19(15)23)10-24-14(22)18-8-6-5-7-12(17)13(20)21/h9,12H,5-8,10,17H2,1-4H3,(H,18,22)(H,20,21) [2,2,5,5-Tetramethyl-3-[[(5S)-5-amino-5-carboxypentyl]carbamoyloxymethyl]-3-pyrroline-1-yloxy]radical CC1(C=C(C(N1[O])(C)C)COC(=O)NCCCCC(C(=O)O)N)C -2.300 102126671 PUBCHEM:(102126671) 2 343.210 730 12.171 731133708332980573 731117956586440366 9768 +1 1 0.221 0.499 -285.360 1.000 1.000 143.530 C26H31NO4 [M + H]+ C26H32NO4+ XAXWXKBSOOOXDQ InChI=1S/C26H31NO4/c1-30-21-11-6-19(7-12-21)8-15-24(28)27-18-17-26(29)16-4-3-5-23(26)25(27)20-9-13-22(31-2)14-10-20/h6-15,23,25,29H,3-5,16-18H2,1-2H3 1-[4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one COC1=CC=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2C4=CC=C(C=C4)OC)O 4.300 127254171;6576438;163076939;155901739;7004556;124315883;5834694;3466961;71964111;1805182;11875290 COCONUT:(CNP0378644);SUPERNATURAL:(SN0425252);PUBCHEM:(127254171 6576438 163076939 155901739 7004556 124315883 5834694 3466961 71964111 1805182 11875290) 3145730 422.233 730 12.172 731133655992260436 731117956628383410 9769 +1 6 0.139 0.139 -134.364 0.027 0.030 4.239 C15H28N5O2P [M + Na]+ C15H28N5NaO2P+ FRLHMLQWIWJFSC InChI=1S/C15H28N5O2P/c1-2-22-23(21,13-3-4-16)14-17-5-7-18-9-11-20-12-10-19(8-6-17)15(18)20/h15H,2-3,5-14H2,1H3 3-[Ethoxy(1,4,7,10-tetrazatricyclo[5.5.1.04,13]tridecan-10-ylmethyl)phosphoryl]propanenitrile CCOP(=O)(CCC#N)CN1CCN2CCN3C2N(CC1)CC3 -0.700 59865551 PUBCHEM:(59865551) 2 364.189 730 12.172 731133658273961863 731117956666132150 9770 +1 1 0.078 0.078 -685.378 1.000 1.000 110.648 C38H49N3O6 [M + H]+ C38H50N3O6+ KAEFKXWEJJRUDR InChI=1S/C38H49N3O6/c1-5-27-10-12-35(47-26(2)42)23-34(43)20-29(30-11-13-36(44)37(21-30)46-4)8-6-15-40-38-22-31(14-16-41-38)28(9-7-17-45-3)19-33-25-39-24-32(33)18-27/h11,13-14,16,21-22,24,27-29,35,44H,5,7,9-10,12,15,17-20,23,25H2,1-4H3,(H,40,41) CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=C(C1)C=NC3)CCCOC)C4=CC(=C(C=C4)O)OC)OC(=O)C 4.600 163141717;163141718 COCONUT:(CNP0452652);SUPERNATURAL:(SN0180104);PUBCHEM:(163141717 163141718) 3145730 644.369 730 12.172 731133682194077806 731117956703880890 9771 +1 1 0.991 0.991 -7.276 1.000 0.991 61.367 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 731 12.175 731133731980466801 731117956741629630 9772 +1 1 0.234 0.234 -422.585 1.000 1.000 171.989 C30H43NO5 [M + H]+ C30H44NO5+ WAHHOBXSQMNWES InChI=1S/C30H43NO5/c1-7-17(3)14-18(4)15-20(8-2)25(33)16-21-12-13-22-23(10-9-11-24(22)32)30(21,6)28(35)26-27(34)19(5)31-29(26)36/h7,12-14,20-25,32-34H,5,8-11,15-16H2,1-4,6H3,(H,31,36) 3-((1R,2R,5S,8aR)-2-((2R,5E,7E)-3-ethyl-2-hydroxy-5,7-dimethylnona-5,7-dien-1-yl)-5-hydroxy-1-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-hydroxy-5-methylene-1,5-dihydro-2H-pyrrol-2-one CCC(CC(=CC(=CC)C)C)C(CC1C=CC2C(C1(C)C(=O)C3=C(C(=C)NC3=O)O)CCCC2O)O 5.900 87057559;146672899;166450882 CHEBI:(155855);PUBCHEM:(87057559 146672899 166450882);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 33554530 498.322 731 12.176 731133722073520651 731117956833904322 9773 +1 1 0.096 0.096 -464.140 1.000 0.788 24.936 C36H42N2O6 [M + Na]+ C36H42N2NaO6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 621.294 731 12.176 731133825396006061 731117956871653062 9774 +1 1 0.271 0.271 -59.969 1.000 1.000 204.198 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.411 731 12.176 731133717275236774 731117956972316362 9775 +1 1 0.089 0.089 -201.330 0.477 0.367 4.566 C14H24N6O4 [M + Na]+ C14H24N6NaO4+ UETQMSASAVBGJY InChI=1S/C14H24N6O4/c15-4-2-1-3-10(16)13(22)18-7-12(21)20-11(14(23)24)5-9-6-17-8-19-9/h6,8,10-11H,1-5,7,15-16H2,(H,17,19)(H,18,22)(H,20,21)(H,23,24) (2S)-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid C1=C(NC=N1)CC(C(=O)O)NC(=O)CNC(=O)C(CCCCN)N -4.400 67705457;9884354;101745662 CHEBI:(159955);PUBCHEM:(67705457 9884354 101745662) 34 363.176 731 12.177 731133826071289016 731117957022648014 9776 +1 1 0.146 0.146 -250.798 1.000 0.985 178.251 C31H34O7 [M + H]+ C31H35O7+ XRLWMRQAAALEII InChI=1S/C31H34O7/c1-19(31(32)33)28(21-9-7-6-8-10-21)29-23(15-20-11-13-24(34-2)26(16-20)36-4)18-38-30(29)22-12-14-25(35-3)27(17-22)37-5/h6-14,16-17,23,29-30H,15,18H2,1-5H3,(H,32,33) 3-[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]-2-methyl-3-phenylprop-2-enoic acid CC(=C(C1C(COC1C2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)C(=O)O 5.800 118609934 PUBCHEM:(118609934) 2 519.239 731 12.179 731133820438338693 731117957064591058 9777 +1 1 -Infinity -Infinity -796.138 1.000 1.000 187.612 C16H26N3O5 [M + H]+ C16H27N3O5+ BEIUKELBGZIOBJ InChI=1S/C16H26N3O5/c1-7(2)4-11(17)14(22)18-8(3)13(21)19-16(15(23)24)6-12(20)9-5-10(9)16/h5,7-12,20H,4,6,17H2,1-3H3,(H,18,22)(H,19,21)(H,23,24) CC(C)CC(C(=O)NC(C)C(=O)NC1(CC(C2C1[CH]2)O)C(=O)O)N -2.600 58403681 PUBCHEM:(58403681) 2 341.194 731 12.184 731133662644426682 731117957102339798 9778 +1 3 0.005 0.005 -465.914 0.020 0.025 147.443 C26H54N8O10 [M + K]+ C26H54KN8O10+ AHHRWCWCJVVTGO InChI=1S/C26H54N8O10/c27-4-3-16(36)24(40)33-15-9-14(31)22(21(39)23(15)44-26-20(38)18(32)19(37)17(11-35)42-26)43-25-13(30)2-1-12(41-25)10-34(7-5-28)8-6-29/h12-23,25-26,35-39H,1-11,27-32H2,(H,33,40) (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-[[bis(2-aminoethyl)amino]methyl]oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide C1CC(C(OC1CN(CCN)CCN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)NC(=O)C(CCN)O)N)N -7.700 58919120;71173340 PUBCHEM:(58919120 71173340) 2 677.359 731 12.184 731133764872199022 731117957144282842 9779 +1 1 0.123 0.123 -243.675 1.000 1.000 88.645 C17H23NO2 [M + H]+ C17H24NO2+ QTCJMGOUQOSHRR InChI=1S/C17H23NO2/c1-20-16-8-3-2-7-15(16)13-9-11-18(12-10-13)17(19)14-5-4-6-14/h2-3,7-8,13-14H,4-6,9-12H2,1H3 Cyclobutyl[4-(2-methoxyphenyl)piperidino]methanone COC1=CC=CC=C1C2CCN(CC2)C(=O)C3CCC3 2.900 2778070 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(2778070) 16777218 274.181 731 12.185 731133734132144775 731117957186225886 9780 +1 1 0.461 0.461 -147.097 1.000 0.614 118.348 C23H28O6 [M + H]+ C23H29O6+ ZMWJJJHQVHNGDC InChI=1S/C23H28O6/c1-24-18-10-16(11-19(25-2)22(18)28-5)14-7-8-15(9-14)17-12-20(26-3)23(29-6)21(13-17)27-4/h9-14H,7-8H2,1-6H3 1,1'-(Cyclopent-1-ene-1,3-diyl)bis(3,4,5-trimethoxybenzene) COC1=CC(=CC(=C1OC)OC)C2CCC(=C2)C3=CC(=C(C(=C3)OC)OC)OC 4.400 14353319 PUBCHEM:(14353319);DSSTox:(DTXSID50559275) 137438953474 401.197 731 12.187 731133830798269655 731117957223974626 9781 +1 1 0.130 0.130 -290.398 1.000 1.000 57.472 C34H38N2O6 [M + H]+ C34H39N2O6+ MWYIPUPDBMGRSR InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2 Pipercyclobutanamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7 4.900 15508396;162909726;162909727;162909728;66575631;73087998;131751971;131752845;11757741;122385044 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0178463);HMDB:(HMDB0036360 HMDB0040522);CHEBI:(66757);SUPERNATURAL:(SN0237590);MESH:(11757741 131752845);FooDB:(FDB015235 FDB020288);PUBCHEM:(15508396 162909726 162909727 162909728 66575631 73087998 131751971 131752845 11757741 122385044);LOTUS:(Q105173878 Q105173871 Q27135383 Q105173872);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 571.281 731 12.190 731133725240220218 731117957261723366 9782 +1 1 0.516 0.953 -66.599 1.000 0.131 41.929 C25H32O8 [M + Na]+ C25H32NaO8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 483.200 732 12.192 731133714901260677 731117957303666410 9783 +1 1 0.087 0.087 -229.002 0.880 0.879 8.146 C21H23NO3 [M + Na]+ C21H23NNaO3+ QNPHCSSJLHAKSA InChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3 Pargeverine CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC#C 3.300 51382587;17700 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00049100);HMDB:(HMDB0256128);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(17700);CHEBI:(135433);MESH:(17700);PUBCHEM:(51382587 17700);DSSTox:(DTXSID1048386 DTXSID4046442);PUBMED:(null) 137527296110 360.157 732 12.195 731133737026214580 731117957416912626 9786 +1 1 0.086 0.086 -429.887 1.000 1.000 19.074 C22H33NO4 [M + Na]+ C22H33NNaO4+ HRPBIJBOFQXOTL InChI=1S/C22H33NO4/c1-15-7-5-9-17(21(24)25)10-6-8-16(2)13-20-18(12-11-15)19(14-23(3)4)22(26)27-20/h7,10,13,18-20H,5-6,8-9,11-12,14H2,1-4H3,(H,24,25) 17-Dimethylaminolobohedleolide CC1=CCCC(=CCCC(=CC2C(CC1)C(C(=O)O2)CN(C)C)C)C(=O)O 0.800 101027634;162935041;162935042;162935043;6475570;10452114;477814;78411995 COCONUT:(CNP0205092);TeroMol:(TKC175765 TKC102760 TKC002468);CHEBI:(66587);SUPERNATURAL:(SN0133531);MESH:(6475570);PUBCHEM:(101027634 162935041 162935042 162935043 6475570 10452114 477814 78411995);LOTUS:(Q27135202);PUBMED:(null) 279969894 398.231 732 12.195 731133664083072965 731117957492410106 9788 +1 1 0.321 0.452 -290.131 0.125 0.207 12.297 C38H50O12 [M + H]+ C38H51O12+ HXZMVLQJZGBXOD InChI=1S/C38H50O12/c1-11-19(2)35(43)50-34-32-33-36(8,18-46-32)29(48-23(6)41)15-30(49-24(7)42)37(33,9)28(17-45-21(4)39)38(34,10)31-20(3)26(25-12-13-44-16-25)14-27(31)47-22(5)40/h11-13,16,26-30,32-34H,14-15,17-18H2,1-10H3 5,7-bis(acetyloxy)-10-[5-(acetyloxy)-3-(furan-3-yl)-2-methylcyclopent-1-en-1-yl]-9-[(acetyloxy)methyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C(C1(C)C4=C(C(CC4OC(=O)C)C5=COC=C5)C)COC(=O)C)C)OC(=O)C)OC(=O)C)C 4.200 163002495;163002496;5320166;78385363 COCONUT:(CNP0276416);TeroMol:(TKC186446 TKC186445);SUPERNATURAL:(SN0138534);PUBCHEM:(163002495 163002496 5320166 78385363);LOTUS:(Q105035205 Q105110628) 279969794 699.341 732 12.195 731133668533229534 731117957538547454 9789 +1 1 0.045 0.045 -365.865 1.000 1.000 123.144 C22H33NO4 [M + H]+ C22H34NO4+ BJAGVXYLVWYBQF InChI=1S/C22H33NO4/c1-6-16(2)12-18(4)13-17(3)8-7-9-19(5)21(26)14-22(27)23-20(15-25)10-11-24/h6-9,12-13,20,24-25H,10-11,14-15H2,1-5H3,(H,23,27) Prefusarin (open ring form) CC=C(C)C=C(C)C=C(C)C=CC=C(C)C(=O)CC(=O)NC(CCO)CO 4.100 91820551 METACYC:(CPD-18067);PUBCHEM:(91820551);PUBMED:(null) 2114 376.249 732 12.195 731133739966421695 731117957454661366 9787 +1 1 0.239 0.309 -195.475 1.000 1.000 30.792 C22H46N2O2 [M + H]+ C22H47N2O2+ KWTFEBYZFYIHFO InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-18-23-20-21-25/h23,25H,2-21H2,1H3,(H,24,26) Octadecanamide, N-[2-[(2-hydroxyethyl)amino]ethyl]- CCCCCCCCCCCCCCCCCC(=O)NCCNCCO 6.800 154123234;22957533;8838 NORMAN:(NS00014109 NS00102451 NS00102463);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);HSDB:(141-21-9);PUBCHEM:(154123234 22957533 8838);DSSTox:(DTXSID9059703) 137506324994 371.364 732 12.196 731133715098392973 731117957576296194 9790 +1 1 0.165 0.165 -71.029 1.000 1.000 208.411 C15H24O [M - H2O + H]+ C15H23+ VMTKSTKUXUTCLL InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,16H,7-11H2,2-5H3 CC1=C(C(CCC1)(C)C)CCC(C)(C#C)O 3.100 1551451;1755742;223682 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247843);BloodExposome:(1551451);PUBCHEM:(1551451 1755742 223682);DSSTox:(DTXSID20279175);PUBMED:(null) 137459925066 203.180 732 12.198 731133665077123033 731117957622433542 9791 +1 1 0.922 0.922 -16.099 1.000 0.977 137.893 C23H28O7 [M + H3N + H]+ C23H32NO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 434.218 732 12.198 731133675223144480 731117957664376586 9792 +1 1 0.037 0.037 -516.316 1.000 1.000 180.728 C27H35NO5 [M + H]+ C27H36NO5+ JXZNITFDNFWNGO InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3 2-cyclohexanecarbonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CCCCC4)OC)OC)OC 5.200 3330901;1761226;1761228 COCONUT:(CNP0421174);SUPERNATURAL:(SN0178348);PUBCHEM:(3330901 1761226 1761228) 3145730 454.259 732 12.199 731133858367430159 731117957702125326 9793 +1 1 0.038 0.038 -142.251 1.000 1.000 167.586 C16H14O3 [M + H]+ C16H15O3+ AINGELDNNQNLRR InChI=1S/C16H14O3/c1-11-6-2-3-7-12(11)15(18)10-16(19)13-8-4-5-9-14(13)17/h2-9,17H,10H2,1H3 1-(2-Hydroxyphenyl)-3-(2-methylphenyl)propane-1,3-dione CC1=CC=CC=C1C(=O)CC(=O)C2=CC=CC=C2O 3.700 867163 SUPERNATURAL:(SN0006575);PUBCHEM:(867163);PUBMED:(null) 1048642 255.102 732 12.199 731133671750260735 731117957781817110 9795 +1 1 0.741 0.741 -197.814 1.000 1.000 207.380 C26H35NO3 [M + H]+ C26H36NO3+ QRGULCNSMAIZJE InChI=1S/C26H35NO3/c1-21(2)15-17-23(27)24(28)14-12-10-8-6-4-3-5-7-9-11-13-22-16-18-25-26(19-22)30-20-29-25/h8,10-14,16,18-19,21,27H,3-7,9,15,17,20H2,1-2H3 18-(1,3-Benzodioxol-5-yl)-5-imino-2-methyloctadeca-7,9,17-trien-6-one CC(C)CCC(=N)C(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 123737544 PUBCHEM:(123737544) 2 410.270 732 12.200 731133683628529808 731117957819565850 9796 +1 1 0.018 0.057 -385.916 1.000 0.973 118.615 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.279 732 12.202 731133730206276198 731117957941200674 9798 +1 1 0.313 0.313 -127.656 1.000 1.000 167.578 C36H40N2O6 [M + H]+ C36H41N2O6+ QFSZYBIYCZLMMS InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2 Pipercyclobutanamide B C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 5.600 15508395;162927966;162927967;131751972 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197790);HMDB:(HMDB0036361);CHEBI:(191772);SUPERNATURAL:(SN0304174);MESH:(15508395);FooDB:(FDB015236);PUBCHEM:(15508395 162927966 162927967 131751972);LOTUS:(Q105219749);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 597.297 732 12.204 731133693124434125 731117957983143718 9800 +1 1 0.924 0.957 -14.150 1.000 1.000 190.299 C14H25NO [M + H]+ C14H26NO+ MAGQQZHFHJDIRE InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16) Pellitorin CCCCCC=CC=CC(=O)NCC(C)C 4.400 5318516;137319921;3009280;25131578;11368078;12314028 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030951);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5318516);LIPIDMAPS:(LMFA08020162 LMFA08020365);SUPERNATURAL:(SN0220217);MESH:(5318516);FooDB:(FDB002929);PUBCHEM:(5318516 137319921 3009280 25131578 11368078 12314028);GNPS:(CCMSLIB00000848299);COCONUT:(CNP0147800);CHEBI:(177860 69686);DSSTox:(DTXSID301019978 DTXSID90864855);LOTUS:(Q27138027 Q105160324 Q104392710 Q103815861);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 140650745966 224.201 732 12.204 731133683955685532 731117958025086762 9801 +1 1 0.137 0.137 -216.411 1.000 1.000 258.977 C22H39NO3 [M + H]+ C22H40NO3+ XIYWXKBSZXPHIL InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26/h17-20H,2-16H2,1H3,(H,23,24)(H,25,26) (Z)-4-(octadec-1-enylamino)-4-oxobut-2-enoic acid CCCCCCCCCCCCCCCCC=CNC(=O)C=CC(=O)O 8.000 6366233;3022418;141601286 NORMAN:(NS00065157);PUBCHEM:(6366233 3022418 141601286) 262146 366.301 732 12.204 731133683154573444 731117958100584242 9803 +1 1 0.106 0.106 -282.259 1.000 0.560 22.130 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ ISWAJVXYKNACPZ InChI=1S/C34H38N2O6/c1-3-41-27-12-10-26(11-13-27)31-30(33(38)34(39)36(31)17-7-16-35-18-20-40-21-19-35)32(37)29-15-14-28(22-24(29)2)42-23-25-8-5-4-6-9-25/h4-6,8-15,22,31,37H,3,7,16-21,23H2,1-2H3 (4E,5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CCOC1=CC=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCCN5CCOCC5 5.100 5826040;5842914;97958196;97958197;3437615;3495083;98376240;98376241 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5826040 5842914 97958196 97958197 3437615 3495083 98376240 98376241) 67108866 593.263 732 12.204 731133701827615010 731117958062835502 9802 +1 1 0.205 0.131 -289.905 1.000 0.854 45.525 C35H38N2O6 [M + Na]+ C35H38N2NaO6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 605.263 732 12.206 731133692390430910 731117958150915894 9804 +1 1 0.056 0.056 -294.507 1.000 1.000 177.313 C36H44N2O6 [M + H]+ C36H45N2O6+ ZONZPTCFDNNXCD InChI=1S/C36H44N2O6/c1-9-43-30-18-25(12-15-29(30)44-20(2)3)31-32(34(40)37-26-13-10-21(4)16-23(26)6)28(39)19-36(8,42)33(31)35(41)38-27-14-11-22(5)17-24(27)7/h10-18,20,31-33,42H,9,19H2,1-8H3,(H,37,40)(H,38,41) 1-N,3-N-bis(2,4-dimethylphenyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide CCOC1=C(C=CC(=C1)C2C(C(=O)CC(C2C(=O)NC3=C(C=C(C=C3)C)C)(C)O)C(=O)NC4=C(C=C(C=C4)C)C)OC(C)C 6.100 19224982 PUBCHEM:(19224982) 2 601.328 732 12.207 731133728444668485 731117958188664634 9805 +1 1 0.275 0.275 -340.287 1.000 1.000 112.337 C21H23NO3 [M + H]+ C21H24NO3+ QMNOZJIYDNZIST InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3 1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3 4.000 3059679 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3059679);DSSTox:(DTXSID90998260) 137506062338 338.176 732 12.208 731133852621233620 731117958238996286 9806 +1 1 0.044 0.065 -338.167 1.000 1.000 148.114 C35H38N2O6 [M + H]+ C35H39N2O6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 583.281 733 12.209 731133718051183037 731117958280939330 9807 +1 1 0.572 0.572 -201.568 1.000 0.809 109.492 C19H27NO2 [M + H]+ C19H28NO2+ WOVBLOXQMWZOCT InChI=1S/C19H27NO2/c1-3-4-5-6-7-8-9-10-19(21)20-16-15-17-11-13-18(22-2)14-12-17/h7-14H,3-6,15-16H2,1-2H3,(H,20,21) Deca-2E,4E-Dienoic Acid 4-Methoxy Phenylethylamide CCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)OC 5.000 163004461;14427405 COCONUT:(CNP0278615);SUPERNATURAL:(SN0415991);PUBCHEM:(163004461 14427405);LOTUS:(Q105309703 Q105309702) 271581186 302.212 733 12.209 731133709566105960 731117958318688070 9808 +1 1 0.074 0.074 -140.195 1.000 1.000 59.185 C15H18O3 [M + H]+ C15H19O3+ RBVBEULSUHQTPE InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3 2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C=O 2.100 101725255;101725257;10444599;11357032;72815083 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0395213);HMDB:(HMDB0038547);TeroMol:(TKC037923);SUPERNATURAL:(SN0321146);MESH:(11357032);FooDB:(FDB017933);PUBCHEM:(101725255 101725257 10444599 11357032 72815083);LOTUS:(Q105233365);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 867172430 247.133 733 12.211 731133704415500589 731117958398379854 9810 +1 1 0.066 0.066 -267.430 1.000 1.000 122.303 C25H35NO7 [M + H]+ C25H36NO7+ UAMOETJFOPTVQS InChI=1S/C25H35NO7/c1-6-11-32-24-18(26-9-10-27)12-16(13-21(24)28-2)19-7-8-20(33-19)17-14-22(29-3)25(31-5)23(15-17)30-4/h12-15,19-20,26-27H,6-11H2,1-5H3 trans-2-(3-Methoxy-4-propoxy-5-hydroxyethylaminophenyl)-5(3,4, 5-trimethoxyphenyl)-tetrahydrofuran CCCOC1=C(C=C(C=C1OC)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC)NCCO 3.700 70277001;57199604 PUBCHEM:(70277001 57199604) 2 462.249 733 12.212 731133776016464805 731117958436128594 9811 +1 1 0.081 0.081 -437.093 0.999 1.000 94.609 C33H58N2O6 [M + Na]+ C33H58N2NaO6+ NVTMYLGLGXCNQB InChI=1S/C33H58N2O6/c1-22(36)39-28(20-29(40-23(2)37)17-24-9-5-3-6-10-24)14-13-25-18-32(41-27-11-7-4-8-12-27)31(38)21-30(25)26-15-16-35-33(34)19-26/h24-33,35,38H,3-21,34H2,1-2H3 [5-Acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-6-cyclohexylhexan-3-yl] acetate CC(=O)OC(CCC1CC(C(CC1C2CCNC(C2)N)O)OC3CCCCC3)CC(CC4CCCCC4)OC(=O)C 6.000 163141151;163141152;163141153;163141154 COCONUT:(CNP0452295);SUPERNATURAL:(SN0176123);PUBCHEM:(163141151 163141152 163141153 163141154) 3145730 601.417 733 12.213 731133720538405375 731117958557763418 9813 +1 1 0.939 0.939 -11.598 1.000 1.000 213.168 C23H28O7 [M + H]+ C23H29O7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 417.192 733 12.213 731133740717202131 731117958482265942 9812 +1 1 0.917 0.917 -29.470 1.000 1.000 159.983 C23H28O7 [M - H2O + H]+ C23H27O6+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 399.181 733 12.214 731133783364885425 731117958599706462 9815 +1 1 0.041 0.041 -615.768 1.000 0.967 109.814 C37H45N3O6 [M + H]+ C37H46N3O6+ VSGBYQMSJJFNBT InChI=1S/C37H45N3O6/c1-3-5-7-25-23-10-9-21-19-15-17-37(32(21)31(23)35(43)45-25)26(8-6-4-2)46-36(44)33(37)30(19)29-20-16-18-39-34(38)22(20)11-12-24(29)40-27(41)13-14-28(40)42/h7-8,13-14,19-22,24,29,32,34,39H,3-6,9-12,15-18,38H2,1-2H3 1-[1-Amino-5-[6,16-di(butylidene)-4,14-dioxo-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-dien-12-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]pyrrole-2,5-dione CCCC=C1C2=C(C3C(CC2)C4CCC35C(=CCCC)OC(=O)C5=C4C6C7CCNC(C7CCC6N8C(=O)C=CC8=O)N)C(=O)O1 3.800 163177966;163177965;163177967;163177968 COCONUT:(CNP0475371);SUPERNATURAL:(SN0445059);PUBCHEM:(163177966 163177965 163177967 163177968) 3145730 628.339 733 12.215 731133809524759611 731117958637455202 9816 +1 1 0.826 0.826 -71.822 1.000 1.000 143.946 C22H27NO3 [M + H]+ C22H28NO3+ NYSPLUVUHIKYHV InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2 1-[(2E,4E,10E)-10-(3,4-Methylenedioxyphenyl)-2,4,10-Undecatrienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.100 50994145;75597680 COCONUT:(CNP0085239);CHEBI:(70089);SUPERNATURAL:(SN0258788);PUBCHEM:(50994145 75597680);PUBMED:(null) 3145826 354.207 733 12.215 731133861106310683 731117958675203942 9817 +1 1 0.547 0.547 -172.297 1.000 1.000 137.466 C17H27NO [M + H]+ C17H28NO+ BQSJNUCEQQSAKU InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19) Dodeca-2E,4E,8Z,10E-Tetraenoic Acid 2-Methylbutylamide CCC(C)CNC(=O)C=CC=CCCC=CC=CC 4.600 5367637;162885251;557378;54576105;54576323 COCONUT:(CNP0151615);SUPERNATURAL:(SN0032874);PUBCHEM:(5367637 162885251 557378 54576105 54576323);LOTUS:(Q104944545 Q104944548) 271581186 262.217 733 12.216 731133692927301833 731117958717146986 9818 +1 1 0.157 0.157 -254.039 1.000 1.000 108.152 C24H41NO2 [M + H]+ C24H42NO2+ JTABKLNAVUKPGN InChI=1S/C24H41NO2/c1-2-3-4-6-12-17-23(26)18-13-7-5-8-14-19-24(27)25-21-20-22-15-10-9-11-16-22/h9-11,15-16,23,26H,2-8,12-14,17-21H2,1H3,(H,25,27) 9-hydroxy-N-(2-phenylethyl)hexadecanamide CCCCCCCC(CCCCCCCC(=O)NCCC1=CC=CC=C1)O 6.900 21775002 COCONUT:(CNP0018291);SUPERNATURAL:(SN0174432);PUBCHEM:(21775002) 3145730 376.322 733 12.217 731133695775234287 731117958754895726 9819 +1 1 0.047 0.047 -173.710 1.000 1.000 130.636 C14H14O3 [M + H]+ C14H15O3+ OVXOWIKMOIVICB InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3 4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one COC1=CC(=O)OC(=C1)CCC2=CC=CC=C2 2.700 160673 COCONUT:(CNP0191534);CHEBI:(157717);SUPERNATURAL:(SN0276621);MESH:(160673);PUBCHEM:(160673);DSSTox:(DTXSID10185453);LOTUS:(Q83056476);PUBMED:(null) 137710534758 231.102 733 12.219 731133697092245750 731117958792644466 9820 +1 1 0.116 0.116 -517.044 1.000 0.999 73.124 C34H40N2O7 [M + H]+ C34H41N2O7+ GCZMAMNLUPNIJZ InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3 3a-[6-({14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl}methyl)-2H-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-3-one CN1CC(=O)C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CN5CCC67CCC(CC6OC8=C(C=CC(=C78)C5)OC)O)OCO4 3.400 14707483;14707484;162879277 COCONUT:(CNP0144835);SUPERNATURAL:(SN0102381);PUBCHEM:(14707483 14707484 162879277);LOTUS:(Q105006579) 271581186 589.292 733 12.222 731133873445953148 731117958830393206 9821 +1 1 0.002 0.002 -485.527 1.000 0.985 93.604 C18H20NO3 [M + H]+ C18H21NO3+ FGWLHDWZXBPRFL InChI=1S/C18H20NO3/c1-2-19(17(13-20)16-11-7-4-8-12-16)18(21)22-14-15-9-5-3-6-10-15/h2-12,17,20H,13-14H2,1H3 C[CH]N(C(CO)C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2 2.800 102177658 PUBCHEM:(102177658) 2 299.152 734 12.226 731133704767822136 731117958872336250 9822 +1 2 0.011 0.011 -498.258 0.016 0.162 149.222 C38H50N4O9 [M + H]+ C38H51N4O9+ PURDEPAEMFMZJR InChI=1S/C38H50N4O9/c1-37(2,3)50-35(47)41-19-7-9-29(41)33(45)39-21-31(43)27-15-11-25(12-16-27)23-49-24-26-13-17-28(18-14-26)32(44)22-40-34(46)30-10-8-20-42(30)36(48)51-38(4,5)6/h11-18,29-30H,7-10,19-24H2,1-6H3,(H,39,45)(H,40,46) tert-butyl (2S)-2-[[2-[4-[[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]methoxymethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate CC(C)(C)OC(=O)N1CCCC1C(=O)NCC(=O)C2=CC=C(C=C2)COCC3=CC=C(C=C3)C(=O)CNC(=O)C4CCCN4C(=O)OC(C)(C)C 4.000 77453769;68071831 PUBCHEM:(77453769 68071831) 2 707.369 734 12.228 731133746815720170 731117958905890686 9823 +1 2 0.081 0.081 -369.361 0.310 0.186 20.522 C43H50N2O7 [M + Na]+ C43H50N2NaO7+ JRKDVGREVNKNBO InChI=1S/C43H50N2O7/c1-31(2)33(5)47-26-41(27-49-39-13-9-7-10-14-39)51-30-44-37-21-17-35(18-22-37)25-36-19-23-38(24-20-36)45-43(46)52-42(28-48-34(6)32(3)4)29-50-40-15-11-8-12-16-40/h7-24,41-46H,1,3,5-6,25-30H2,2,4H3 [1-(3-Methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl]oxy-[4-[[4-[[1-(3-methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl]oxymethylamino]phenyl]methyl]anilino]methanol CC(=C)C(=C)OCC(COC1=CC=CC=C1)OCNC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(O)OC(COC4=CC=CC=C4)COC(=C)C(=C)C 10.700 144476354 PUBCHEM:(144476354) 2 729.351 734 12.228 731133748296309504 731117958947833730 9824 +1 1 0.031 0.031 -328.381 1.000 1.000 61.395 C36H38N2O6 [M + H]+ C36H39N2O6+ XJHPMYBTFSRADU InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(40)33-19-26(23)28(37)16-22-7-10-30(39)32(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(41-3)36(42-4)35(44-33)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3 4,5-dimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-20,31-diol CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O 6.000 12309386;12309387 COCONUT:(CNP0122301);SUPERNATURAL:(SN0431726);PUBCHEM:(12309386 12309387) 3145730 595.281 734 12.229 731133876553932456 731117958985582470 9825 +1 1 0.769 0.769 -97.573 1.000 1.000 174.473 C20H37NO2 [M + H]+ C20H38NO2+ TVZBXGQANBHAIN InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h14-17,22H,2-13,18-19H2,1H3,(H,21,23) (2E,4E)-N-(2-hydroxyethyl)octadeca-2,4-dienamide CCCCCCCCCCCCCC=CC=CC(=O)NCCO 6.700 21158625 PUBCHEM:(21158625) 2 324.290 734 12.230 731133705015286083 731117959023331210 9826 +1 1 0.756 0.781 -56.017 1.000 0.500 202.858 C22H26O6 [M + H]+ C22H27O6+ YCVPIUIGBBJALE InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3 Rel-Saurufurin B CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C 4.200 162972918;76310171;76310172 COCONUT:(CNP0244585);SUPERNATURAL:(SN0446879);PUBCHEM:(162972918 76310171 76310172);LOTUS:(Q105346521 Q105346520);PUBMED:(null) 271581250 387.181 734 12.236 731133710052645236 731117959107217298 9828 +1 1 0.043 0.043 -319.081 1.000 1.000 138.885 C24H33NO6 [M + H]+ C24H34NO6+ SPQDIDVJAZFBRL InChI=1S/C24H33NO6/c1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5/h9,12-15,17,26H,6-8,10-11H2,1-5H3,(H,25,29) Myxopyronin B CCCCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C 5.900 136715662;155760812;163049234;163049235;135423114;136048739;135528897;135598574;136495117 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0332304);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(188570);SUPERNATURAL:(SN0305033 SN0351978);MESH:(135423114);PUBCHEM:(136715662 155760812 163049234 163049235 135423114 136048739 135528897 135598574 136495117);LOTUS:(Q105220696 Q105257527);PUBMED:(null);KNAPSACK:(SPQDIDVJAZFBRL-UHFFFAOYSA-N) 355467382 432.239 734 12.236 731133718227343818 731117959149160342 9829 +1 1 0.080 0.080 -272.510 1.000 0.999 95.930 C23H31NO2 [M + H]+ C23H32NO2+ ACYBOEVFMUHYEK InChI=1S/C23H31NO2/c1-15-6-7-17-18(20(25)21-22(2,3)23(21,4)5)14-24(19(17)12-15)13-16-8-10-26-11-9-16/h6-7,12,14,16,21H,8-11,13H2,1-5H3 6-methyl-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole CC1=CC2=C(C=C1)C(=CN2CC3CCOCC3)C(=O)C4C(C4(C)C)(C)C 4.700 11559434 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11559434);PUBMED:(null) 16777282 354.243 734 12.237 731133720240609779 731117959191103386 9830 +1 1 0.168 0.399 -111.486 1.000 1.000 202.745 C19H25NO [M + H]+ C19H26NO+ FXMWOIBPXOJROS InChI=1S/C19H25NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h4-5,8-11,13,16H,2-3,12,14-15,17-18H2,1H3 1-(piperidin-1-yl)tetradeca-2,4,6,10-tetraen-8-yn-1-one CCCC=CC#CC=CC=CC=CC(=O)N1CCCCC1 4.700 162891167 COCONUT:(CNP0158123);SUPERNATURAL:(SN0098169);PUBCHEM:(162891167);LOTUS:(Q105004074 Q105004071) 271581186 284.202 734 12.237 731133732890630780 731117959237240734 9831 +1 1 0.360 0.646 -94.034 1.000 0.333 160.049 C22H26O6 [M - H2O + H]+ C22H25O5+ YCVPIUIGBBJALE InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3 Rel-Saurufurin B CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C 4.200 162972918;76310171;76310172 COCONUT:(CNP0244585);SUPERNATURAL:(SN0446879);PUBCHEM:(162972918 76310171 76310172);LOTUS:(Q105346521 Q105346520);PUBMED:(null) 271581250 369.170 734 12.238 731133723356977687 731117959279183778 9832 +1 1 0.243 0.293 -110.975 1.000 1.000 157.032 C16H25NO [M + H]+ C16H26NO+ LNARJATWMIXKCY InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4,6-7,10-13,15H,1,5,8-9,14H2,2-3H3,(H,17,18) N-(2-methylpropyl)dodeca-2,4,8,11-tetraenamide CC(C)CNC(=O)C=CC=CCCC=CCC=C 4.300 85573065 COCONUT:(CNP0217844);SUPERNATURAL:(SN0210019);PUBCHEM:(85573065) 3145730 248.201 734 12.238 731133853384596959 731117959325321126 9833 +1 1 0.039 0.039 -392.265 1.000 1.000 130.672 C36H32O8 [M + H]+ C36H33O8+ IQGIDDQTBYSBFW InChI=1S/C36H32O8/c1-20-28(40-21(2)37)17-30-32(34(20)41-22(3)38)26-19-36(43-30,24-13-9-6-10-14-24)44-31-18-29(39-4)25-15-16-27(42-35(25)33(26)31)23-11-7-5-8-12-23/h5-14,17-18,26-27H,15-16,19H2,1-4H3 19-(acetyloxy)-9-methoxy-18-methyl-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-17-yl acetate CC1=C(C=C2C(=C1OC(=O)C)C3CC(O2)(OC4=CC(=C5CCC(OC5=C34)C6=CC=CC=C6)OC)C7=CC=CC=C7)OC(=O)C 6.700 162788265;73108001;11801599 COCONUT:(CNP0000068);SUPERNATURAL:(SN0152377);PUBCHEM:(162788265 73108001 11801599) 3145730 593.218 734 12.239 731134094682907658 731117959371458474 9834 +1 1 0.672 0.672 -199.784 1.000 1.000 142.007 C23H33NO3 [M + H]+ C23H34NO3+ DBXHHZYPPITMCW InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25) 12-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)dodeca-2,11-dienamide CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.267 85390999;11079216 COCONUT:(CNP0197636);SUPERNATURAL:(SN0061648);PUBCHEM:(85390999 11079216);LOTUS:(Q104975016 Q104975017) 271581186 372.254 734 12.239 731133717992462770 731117959409207214 9835 +1 1 0.392 0.392 -61.664 1.000 1.000 254.481 C15H22O [M + H]+ C15H23O+ WTOYNNBCKUYIKC InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3 Nootkatone CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C 3.900 58721985;9794438;6553902;6569953;51403815;51403816;7567181;60160663;89256616;1760966;20797;1268142;57483265 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013687 HMDB0303909);TeroMol:(TKC033765 TKC133198);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1268142);SUPERNATURAL:(SN0419673);HSDB:(4674-50-4);MESH:(1268142);FooDB:(FDB014799 FDB029762);PUBCHEM:(58721985 9794438 6553902 6569953 51403815 51403816 7567181 60160663 89256616 1760966 20797 1268142 57483265);COCONUT:(CNP0135408);NORMAN:(NS00013048);METACYC:(CPD-18925);CHEBI:(81377 172457);KEGG:(C17914);DSSTox:(DTXSID20904531 DTXSID8047050);LOTUS:(Q417896 Q104667203);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(WTOYNNBCKUYIKC-UHFFFAOYSA-N) 138511911806 219.175 734 12.240 731133718999095776 731117959459538866 9836 +1 1 0.980 0.980 -53.822 1.000 0.442 48.964 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.129 734 12.241 731133723793185328 731117959501481910 9837 +1 1 0.261 0.261 -62.201 1.000 1.000 208.195 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.410 734 12.241 731133752087960341 731117959551813562 9838 +1 1 0.046 0.046 -433.262 1.000 0.000 102.793 C43H48N2O7 [M + H]+ C43H49N2O7+ IKGUPJYNZICPQQ InChI=1S/C43H48N2O7/c1-2-39(31-8-4-3-5-9-31)42(32-10-15-36(46)16-11-32)33-12-17-37(18-13-33)52-27-26-50-23-6-22-49-24-7-25-51-38-19-14-34-29-45(30-35(34)28-38)40-20-21-41(47)44-43(40)48/h3-5,8-19,28,40,46H,2,6-7,20-27,29-30H2,1H3,(H,44,47,48) 3-[5-[3-[3-[2-[4-[1-(4-Hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCOCCCOCCCOC3=CC4=C(CN(C4)C5CCC(=O)NC5=O)C=C3)C6=CC=CC=C6 7.500 154948342 PUBCHEM:(154948342) 2 705.354 735 12.242 731133751437843212 731117959593756606 9839 +1 1 0.071 0.071 -128.144 1.000 1.000 202.631 C17H14O4 [M + H]+ C17H15O4+ RHFHCUSYXUOBQS InChI=1S/C17H14O4/c1-2-13(11-3-5-14-16(7-11)20-9-18-14)12-4-6-15-17(8-12)21-10-19-15/h2-8H,9-10H2,1H3 5-[1-(1,3-Benzodioxol-5-yl)prop-1-enyl]-1,3-benzodioxole CC=C(C1=CC2=C(C=C1)OCO2)C3=CC4=C(C=C3)OCO4 4.400 71045645 PUBCHEM:(71045645) 2 283.097 735 12.244 731133736397068969 731117959631505346 9840 +1 1 0.021 0.021 -296.487 1.000 1.000 225.919 C22H25NO4 [M + H]+ C22H26NO4+ ZMYIPQJVDWOHNA InChI=1S/C22H25NO4/c24-20(15-27-16-21(25)26)23-13-11-19(12-14-23)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2,(H,25,26) Acetic acid, (2-(4-(diphenylmethyl)-1-piperidinyl)-2-oxoethoxy)- C1CN(CCC1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)COCC(=O)O 3.400 5260485;196442 MESH:(196442);PUBCHEM:(5260485 196442);DSSTox:(DTXSID00216785);PUBMED:(null) 137438953542 368.186 735 12.246 731133792751737820 731117959673448390 9841 +1 1 0.012 0.012 -497.771 1.000 0.121 35.194 C43H48N2O7 [M + Na]+ C43H48N2NaO7+ HBLFNAPGPULDDN InChI=1S/C43H48N2O7/c1-26(2)8-15-40(46)51-35-14-11-28-21-34-41-30(17-19-45(34)4)24-39(48-6)42(49-7)43(41)52-38-25-32-29(23-36(38)47-5)16-18-44(3)33(32)20-27-9-12-31(13-10-27)50-37(35)22-28/h8-14,22-25,33-34H,15-21H2,1-7H3 CC(=CCC(=O)OC1=C2C=C(CC3C4=C(C(=C(C=C4CCN3C)OC)OC)OC5=C(C=C6CCN(C(C6=C5)CC7=CC=C(O2)C=C7)C)OC)C=C1)C 7.800 44139058 PUBCHEM:(44139058) 2 727.336 735 12.247 731133735390435987 731117959707002826 9842 +1 1 -Infinity -Infinity -663.037 1.000 0.991 193.473 C22H24NO4 [M + H]+ C22H25NO4+ ZSZWEURREVXTHG InChI=1S/C22H24NO4/c1-14(20(24)27-22(2,3)4)23-21(25)26-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19H,1,13H2,2-4H3,(H,23,25) CC(C)(C)OC(=O)C([CH2])NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13 4.400 101134800 PUBCHEM:(101134800) 2 367.178 735 12.248 731133810728524871 731117959748945870 9843 +1 1 0.223 0.223 -181.135 1.000 0.959 32.458 C22H25NO4 [M + Na]+ C22H25NNaO4+ JAQFLWDBKHOCPJ InChI=1S/C22H25NO4/c1-23-11-10-16-13-21(26-4)22(27-5)14-17(16)18(23)8-6-15-7-9-19(24-2)20(12-15)25-3/h7,9,12-14,18H,10-11H2,1-5H3 (1S)-1alpha-(3,4-Dimethoxyphenylethynyl)-2-methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline CN1CCC2=CC(=C(C=C2C1C#CC3=CC(=C(C=C3)OC)OC)OC)OC 3.800 11689175 PUBCHEM:(11689175) 2 390.168 735 12.248 731133794924387303 731117959786694610 9844 +1 1 0.077 0.077 -377.285 1.000 0.999 122.188 C17H27NO8 [M + H]+ C17H28NO8+ PSNKTPKTPUJJNP InChI=1S/C17H27NO8/c1-4-23-11(3)7-13(19)24-9-12-14(20)15(21)16(22)17(26-12)25-8-10(2)5-6-18/h5,11-12,14-17,20-22H,4,7-9H2,1-3H3 CCOC(C)CC(=O)OCC1C(C(C(C(O1)OCC(=CC#N)C)O)O)O -0.143 TeroMol:(TKC018677) 8388608 374.179 736 12.259 731133747579083508 731117959899940830 9847 +1 1 0.050 0.068 -299.367 1.000 0.786 74.751 C38H40N2O6 [M + H]+ C38H41N2O6+ DPLLCJFNXPKFPB InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3 Insularine CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6OC)OC)C)OC 6.200 5318445;162952334;10348927 COCONUT:(CNP0223108);SUPERNATURAL:(SN0071953);PUBCHEM:(5318445 162952334 10348927);LOTUS:(Q27263227);KNAPSACK:(DPLLCJFNXPKFPB-UHFFFAOYSA-N) 271581202 621.295 736 12.261 731133773353081742 731117959941883874 9848 +1 1 0.023 0.023 -343.461 1.000 0.027 40.136 C37H40N2O6 [M + Na]+ C37H40N2NaO6+ IIQSJHUEZBTSAT InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 Limacine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 6.100 163130208;163130209;163130210;5317313;5458555;7656034;73481;100257;321937;11902300;11911288 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208359 CNP0445387 CNP0449732);HMDB:(HMDB0242612);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(100257 5458555 73481 321937 7656034);CHEBI:(132893);SUPERNATURAL:(SN0146669);MESH:(73481 100257 321937 5458555 7656034);PUBCHEM:(163130208 163130209 163130210 5317313 5458555 7656034 73481 100257 321937 11902300 11911288);DSSTox:(DTXSID40893498 DTXSID90955479);LOTUS:(Q72478063 Q15410976 Q104402141 Q104403741 Q104390670);PUBMED:(null);KNAPSACK:(IIQSJHUEZBTSAT-UHFFFAOYSA-N) 137798615166 631.279 736 12.263 731133864361090649 731117959979632614 9849 +1 1 0.032 0.032 -566.816 1.000 0.996 58.840 C35H45N3O7 [M + H]+ C35H46N3O7+ JZKIDLNRYBZYCZ InChI=1S/C35H45N3O7/c1-20(2)19-37-35-36-14-13-25(38-35)16-24-17-29-22-8-11-27(40)18-26(39)10-7-21-9-12-30(41)32(44-3)28(21)6-4-5-23(15-22)31(42)33(29)45-34(24)43/h9,12,15,20,24-25,27,34,40-43H,5,7-8,10-11,13-14,16-19H2,1-3H3,(H2,36,37,38) 7,15,22,25-tetrahydroxy-6-methoxy-21-({2-[(2-methylpropyl)amino]-1,4,5,6-tetrahydropyrimidin-4-yl}methyl)-23-oxatetracyclo[16.7.1.0⁵,¹⁰.0¹⁹,²⁴]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one CC(C)CNC1=NCCC(N1)CC2CC3=C(C(=C4CC#CC5=C(CCC(=O)CC(CCC3=C4)O)C=CC(=C5OC)O)O)OC2O 3.900 162874566;162874567;162874568 COCONUT:(CNP0139500);SUPERNATURAL:(SN0179477);PUBCHEM:(162874566 162874567 162874568) 3145730 620.334 736 12.263 731134176249538107 731117960017381354 9850 +1 1 0.125 0.125 -365.240 1.000 0.999 82.896 C33H38N2O7 [M + H]+ C33H39N2O7+ QHDZEMRVUUTUAM InChI=1S/C33H38N2O7/c1-4-5-16-34(18-22-6-11-25(39-2)12-7-22)30(36)20-35-19-27(24-10-15-28-29(17-24)42-21-41-28)31(33(37)38)32(35)23-8-13-26(40-3)14-9-23/h6-15,17,27,31-32H,4-5,16,18-21H2,1-3H3,(H,37,38) (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid CCCCN(CC1=CC=C(C=C1)OC)C(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5 2.600 22322856;54227912 PUBCHEM:(22322856 54227912) 2 575.276 736 12.266 731133848678587804 731117960055130094 9851 +1 1 -Infinity -Infinity -230.870 1.000 0.997 130.913 C20H19O4 [M + H]+ C20H20O4+ YGHNTEDJCFQRJP InChI=1S/C20H19O4/c1-13(2)19(21)23-17-9-5-15(6-10-17)16-7-11-18(12-8-16)24-20(22)14(3)4/h5-7,9-12H,1,3,8H2,2,4H3 CC(=C)C(=O)OC1=CCC(=C2C=CC(=C[CH]2)OC(=O)C(=C)C)C=C1 4.200 145340061 PUBCHEM:(145340061) 2 324.136 736 12.267 731133740075473607 731117960092878834 9852 +1 1 0.165 0.165 -304.408 1.000 1.000 145.863 C22H25NO5 [M + H]+ C22H26NO5+ CRXBVROQMBRSDL InChI=1S/C22H25NO5/c1-13-20-15(10-19-21(13)28-12-27-19)7-8-23(2)11-16-14(9-17(20)24)5-6-18(25-3)22(16)26-4/h5-6,10H,7-9,11-12H2,1-4H3 7,8-dimethoxy-11,21-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.0⁴,⁹.0¹⁶,²⁰]henicosa-1(14),4,6,8,15,20-hexaen-2-one CC1=C2C(=CC3=C1OCO3)CCN(CC4=C(CC2=O)C=CC(=C4OC)OC)C 3.300 162995440 COCONUT:(CNP0268787);SUPERNATURAL:(SN0053941);PUBCHEM:(162995440) 3145730 384.181 736 12.267 731133764607957857 731117960134821878 9853 +1 1 0.615 0.868 -133.568 1.000 1.000 173.944 C22H37NO2 [M + H]+ C22H38NO2+ LGEQQWMQCRIYKG InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25) Anandamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO 5.400 124586195;124586196;102602081;53394057;53394404;87622240;87304147;5281969;5353408;154481757;129661216;129847455;129848753;137699489;136212607;92266980;25141437;90885917;153694819;11068072;2185;91385809;122196579;44256596;44421510;24762159 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0004080 HMDB0247676);BloodExposome:(5281969 2185);LIPIDMAPS:(LMFA08040001 LMFA08040044 LMFA08040056);SUPERNATURAL:(SN0204609);MESH:(5281969);PUBCHEM:(124586195 124586196 102602081 53394057 53394404 87622240 87304147 5281969 5353408 154481757 129661216 129847455 129848753 137699489 136212607 92266980 25141437 90885917 153694819 11068072 2185 91385809 122196579 44256596 44421510 24762159);COCONUT:(CNP0226272);NORMAN:(NS00015003);METACYC:(CPD-7598);CHEBI:(2700 178530 107655);KEGG:(C11695);DSSTox:(DTXSID00693996 DTXSID301017453);LOTUS:(Q27185978 Q410228);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139912808814 348.290 736 12.269 731133753073621800 731117960172570618 9854 +1 1 0.991 0.991 -8.397 1.000 0.994 55.569 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 736 12.270 731133849605529011 731117960218707966 9855 +1 1 0.184 0.184 -315.722 0.548 0.677 32.709 C29H29N5O2 [M + Na]+ C29H29N5NaO2+ ZFQMINYIZPPTKL InChI=1S/C29H29N5O2/c1-34(20-22-35-28-16-12-26(13-17-28)32-30-24-8-4-2-5-9-24)21-23-36-29-18-14-27(15-19-29)33-31-25-10-6-3-7-11-25/h2-19H,20-23H2,1H3 Methyl-bis(beta-p-(phenylazo-phenoxy)ethylamine) CN(CCOC1=CC=C(C=C1)N=NC2=CC=CC=C2)CCOC3=CC=C(C=C3)N=NC4=CC=CC=C4 7.100 3048020 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3048020) 67108866 502.221 736 12.270 731133743242173150 731117960256456706 9856 +1 1 0.612 0.650 -18.130 1.000 1.000 139.891 C23H44NO7P [M + H]+ C23H45NO7P+ DBHKHNGBVGWQJE InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28) 1-Linoleoyl-Sn-Glycero-3-Phosphoethanolamine CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O 1.800 163093060;134726036;134726037;52925130;75958059;90657442;139291819;138141392 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0011507);MiMeDB:(MMDBc0000643);BloodExposome:(52925130 90657442);LIPIDMAPS:(LMGP02050011);SUPERNATURAL:(SN0061153);FooDB:(FDB028223);PUBCHEM:(163093060 134726036 134726037 52925130 75958059 90657442 139291819 138141392);COCONUT:(CNP0413388);METACYC:(CPD-8356);CHEBI:(83058 181325 133732 183856);DSSTox:(DTXSID401119420);LOTUS:(Q27156608);PUBCHEMANNOTATIONDRUG:(null);LIPID:(LPE(18:2));PUBMED:(null) 145818126442 478.294 736 12.273 731133753715350334 731117960310982662 9857 +1 1 0.379 0.379 -153.676 1.000 1.000 156.372 C36H40N2O6 [M + H]+ C36H41N2O6+ QFSZYBIYCZLMMS InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2 Pipercyclobutanamide B C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 5.600 15508395;162927966;162927967;131751972 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197790);HMDB:(HMDB0036361);CHEBI:(191772);SUPERNATURAL:(SN0304174);MESH:(15508395);FooDB:(FDB015236);PUBCHEM:(15508395 162927966 162927967 131751972);LOTUS:(Q105219749);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 597.297 737 12.275 731133808077724709 731117960352925706 9858 +1 1 0.049 0.049 -526.562 1.000 1.000 191.420 C36H42N2O6 [M + H]+ C36H43N2O6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 599.312 737 12.276 731133864054906442 731117960394868750 9859 +1 1 0.257 0.257 -375.395 1.000 1.000 167.179 C28H41NO4 [M + H]+ C28H42NO4+ ZEUFFCDZMMBNBG InChI=1S/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33) 15-Hete-DA CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O)O 6.100 53477517 BloodExposome:(53477517);CHEBI:(188286);LIPIDMAPS:(LMFA08020151);PUBCHEM:(53477517) 2151677986 456.312 737 12.277 731134182419359368 731117960436811794 9860 +1 1 0.024 0.024 -107.327 1.000 1.000 231.017 C20H30O2 [M + H]+ C20H31O2+ HZGINAUBYAMOBF InChI=1S/C20H30O2/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20(16-22)14-15-21/h8,10,12,14-16H,5-7,9,11,13H2,1-4H3 Schizostatin CC(=CCCC(=CCCC(=CCCC(=CC=O)C=O)C)C)C 5.400 21778091;73837891 COCONUT:(CNP0384512);MiMeDB:(MMDBc0003314);TeroMol:(TKC013206);SUPERNATURAL:(SN0139508);PUBCHEM:(21778091 73837891);LOTUS:(Q105035666 Q75067661) 1353711618 303.233 737 12.278 731133752385755937 731117960478754838 9861 +1 1 0.442 0.442 -212.711 1.000 1.000 178.287 C33H38N2O6 [M + H]+ C33H39N2O6+ CFMGHURNJYGOCF InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2 1-[4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 5.200 73100953;11786264 COCONUT:(CNP0422168);SUPERNATURAL:(SN0044337);PUBCHEM:(73100953 11786264);LOTUS:(Q104956733 Q104956731) 271581186 559.281 737 12.279 731133940466737303 731117960524892186 9862 +1 1 0.045 0.045 -347.635 1.000 0.995 22.513 C32H38N2O6 [M + Na]+ C32H38N2NaO6+ IMMMALLSYWTSAX InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,35H,13-18H2,1-4H3,(H,34,39)(H,37,38) (2R)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid CC(C)CC(=NCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O 5.200 137238785;135638422;135742651 COCONUT:(CNP0462579);PUBCHEM:(137238785 135638422 135742651);DSSTox:(DTXSID10679802) 137441050626 569.263 737 12.279 731134185741248186 731117960562640926 9863 +1 1 0.020 0.020 -452.310 1.000 1.000 151.371 C32H38N2O6 [M + H]+ C32H39N2O6+ IMMMALLSYWTSAX InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,35H,13-18H2,1-4H3,(H,34,39)(H,37,38) (2R)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid CC(C)CC(=NCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O 5.200 137238785;135638422;135742651 COCONUT:(CNP0462579);PUBCHEM:(137238785 135638422 135742651);DSSTox:(DTXSID10679802) 137441050626 547.281 737 12.280 731133854579973614 731117960604583970 9864 +1 1 0.403 0.403 -80.532 1.000 1.000 230.659 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 737 12.281 731133757234371392 731117960642332710 9865 +1 1 0.627 0.627 -160.600 1.000 0.996 138.055 C33H36N2O6 [M + H]+ C33H37N2O6+ MCEKBNRLKGLRNJ InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 4.700 163186935;85097612;162911624;162911625;10030613;131752653 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0180494);HMDB:(HMDB0039457);CHEBI:(191466);SUPERNATURAL:(SN0221672);FooDB:(FDB019058);PUBCHEM:(163186935 85097612 162911624 162911625 10030613 131752653);LOTUS:(Q105161147);PUBCHEMANNOTATIONDRUG:(null) 858783786 557.266 737 12.286 731133838599675152 731117960684275754 9866 +1 1 0.061 0.061 -355.358 1.000 0.774 101.602 C29H37N5O5 [M + Na]+ C29H37N5NaO5+ MIWSONNLRVZJTR InChI=1S/C29H37N5O5/c1-19(18-35)31-27(37)23(16-21-10-5-3-6-11-21)32-28(38)25-14-9-15-34(25)29(39)24(33-26(36)20(2)30)17-22-12-7-4-8-13-22/h3-8,10-13,18-20,23-25H,9,14-17,30H2,1-2H3,(H,31,37)(H,32,38)(H,33,36) H-Ala-Phe-Pro-Phe-Ala-al CC(C=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)N 1.951 162625302 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(162625302) 16777218 558.269 737 12.286 731133894027403108 731117960730413102 9867 +1 1 -Infinity -Infinity -276.765 1.000 1.000 126.712 C15H11O4 [M + H]+ C15H12O4+ SDULSPWVZVIELF InChI=1S/C15H11O4/c1-18-10-6-7-11-12(8-10)19-15(14(17)13(11)16)9-4-2-3-5-9/h2-8,17H,1H3 COC1=CC2=C(C=C1)C(=O)C(=C(O2)[C]3[CH][CH][CH][CH]3)O 3.191 71725508 PUBCHEM:(71725508) 2 256.073 737 12.286 731133845272812921 731117960772356146 9868 +1 1 0.261 0.261 -341.744 1.000 1.000 121.504 C21H23NO3 [M + H]+ C21H24NO3+ QMNOZJIYDNZIST InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3 1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3 4.000 3059679 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3059679);DSSTox:(DTXSID90998260) 137506062338 338.176 737 12.286 731133774103862170 731117960818493494 9869 +1 1 0.899 0.899 -66.318 1.000 1.000 99.003 C15H25NO [M + H]+ C15H26NO+ ZPSGREUUQGTKDE InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3 Neopellitorine B CCCCCC=CC=CC(=O)N1CCCCC1 4.100 21634287;11118018;73816694 COCONUT:(CNP0218603);SUPERNATURAL:(SN0476928);PUBCHEM:(21634287 11118018 73816694);LOTUS:(Q105381159 Q105381161 Q105381157 Q105381158);PUBMED:(null);KNAPSACK:(ZPSGREUUQGTKDE-UHFFFAOYSA-N) 271581266 236.201 737 12.289 731133864675663458 731117960986265670 9873 +1 1 0.714 0.714 -70.525 1.000 1.000 159.119 C14H27NO [M + H]+ C14H28NO+ BBZPUGFXXAPEJY InChI=1S/C14H27NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,4-9,12H2,1-3H3,(H,15,16) N-(2-methylpropyl)dec-2-enamide CCCCCCCC=CC(=O)NCC(C)C 4.800 140519128;11031534;71404146 COCONUT:(CNP0201035);SUPERNATURAL:(SN0021478);PUBCHEM:(140519128 11031534 71404146);DSSTox:(DTXSID10825009);LOTUS:(Q104923174 Q82808642);PUBMED:(null) 137710534722 226.217 737 12.290 731133752574499622 731117961044985930 9874 +1 1 0.048 0.056 -498.227 0.987 0.971 80.339 C32H41N5O3 [M + H]+ C32H42N5O3+ YKHBSTUYDOVWLL InChI=1S/C32H41N5O3/c1-4-6-19-35(20-7-5-2)21-12-18-33-29(38)25-14-9-11-16-27(25)37-30(39)32(3)28-24(17-22-36(32)31(37)40)23-13-8-10-15-26(23)34-28/h8-11,13-16,34H,4-7,12,17-22H2,1-3H3,(H,33,38) N-[3-(dibutylamino)propyl]-2-{2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(9),10,12,14-tetraen-4-yl}benzamide CCCCN(CCCC)CCCNC(=O)C1=CC=CC=C1N2C(=O)C3(C4=C(CCN3C2=O)C5=CC=CC=C5N4)C 5.100 16400737;4564579 COCONUT:(CNP0355165);SUPERNATURAL:(SN0452703);PUBCHEM:(16400737 4564579) 3145730 544.326 737 12.291 731133857910251012 731117961091123278 9875 +1 1 0.091 0.091 -253.792 1.000 1.000 139.970 C34H42N2O4 [M + H]+ C34H43N2O4+ SUUSHNJKHBMTFM InChI=1S/C34H42N2O4/c1-2-33(28-6-4-3-5-7-28)34(29-8-12-31(13-9-29)39-26-20-35-16-22-37-23-17-35)30-10-14-32(15-11-30)40-27-21-36-18-24-38-25-19-36/h3-15H,2,16-27H2,1H3 4-[2-[4-[1-[4-(2-Morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]morpholine CCC(=C(C1=CC=C(C=C1)OCCN2CCOCC2)C3=CC=C(C=C3)OCCN4CCOCC4)C5=CC=CC=C5 6.400 24753965 PUBCHEM:(24753965);PUBMED:(null) 66 543.323 738 12.293 731133809415707696 731117961128872018 9876 +1 1 0.051 0.051 -557.396 1.000 1.000 143.024 C38H47N3O6 [M + H]+ C38H48N3O6+ ARSNRURQHQHQLH InChI=1S/C38H47N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7-8,10,12-15,18,20,23,25-26,34,36,40-42,45-46H,2-3,5-6,9,11,16-17,19,21-22,39H2,1H3 COC1=CC(=CC(=C1O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)CCC(=O)C(C(=O)CC5CC6CCCCC6C=C5)O 4.400 163118519;163118520 COCONUT:(CNP0438084);SUPERNATURAL:(SN0013589);PUBCHEM:(163118519 163118520) 3145730 642.355 738 12.293 731133943360807109 731117961179203670 9877 +1 1 0.534 0.568 -89.560 1.000 1.000 190.884 C20H27NO3 [M + H]+ C20H28NO3+ PAXQNYHJDFKFEU InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22) 9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2 4.919 74435504;25255091 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0275302);HMDB:(HMDB0033448);CHEBI:(174438);SUPERNATURAL:(SN0280430);FooDB:(FDB011486);PUBCHEM:(74435504 25255091);DSSTox:(DTXSID101316344);LOTUS:(Q76534183 Q105204933);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 330.207 738 12.298 731133763404192598 731117961258895454 9879 +1 1 0.094 0.131 -234.299 1.000 0.880 43.785 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.279 738 12.298 731133769242663811 731117961296644194 9880 +1 1 0.075 0.075 -428.260 1.000 0.893 33.019 C33H38N2O6 [M + Na]+ C33H38N2NaO6+ GKPOCIVHTMBXHD InChI=1S/C33H38N2O6/c1-6-34(7-2)17-18-35-30(24-13-16-27(39-4)28(20-24)40-5)29(32(37)33(35)38)31(36)26-15-14-25(19-22(26)3)41-21-23-11-9-8-10-12-23/h8-16,19-20,30,36H,6-7,17-18,21H2,1-5H3 (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione CCN(CC)CCN1C(C(=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)O)C(=O)C1=O)C4=CC(=C(C=C4)OC)OC 5.500 6245579;5890143;97956526;97956527;98315761;98315765;3666513;3666514 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6245579 5890143 97956526 97956527 98315761 98315765 3666513 3666514) 67108866 581.263 738 12.298 731133813693897832 731117961338587238 9881 +1 1 0.088 0.088 -263.355 1.000 1.000 132.499 C22H34N2O3 [M + H]+ C22H35N2O3+ RYHZUKQHDXEMQV InChI=1S/C22H34N2O3/c1-17(2)27-20-10-8-19(14-21(20)26-4)9-11-22(25)23-15-18(3)16-24-12-6-5-7-13-24/h8-11,14,17-18H,5-7,12-13,15-16H2,1-4H3,(H,23,25) 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide CC(C)OC1=C(C=C(C=C1)C=CC(=O)NCC(C)CN2CCCCC2)OC 4.000 55982893;133848008 PUBCHEM:(55982893 133848008) 2 375.265 738 12.300 731133786888100807 731117961376335978 9882 +1 1 0.213 0.213 -460.482 1.000 1.000 59.581 C24H35NO4 [M + H]+ C24H36NO4+ AFFNDINOYQEJPP InChI=1S/C24H35NO4/c1-5-25(6-2)18-10-17-23(3,4)29-22(27)24(28,19-11-8-7-9-12-19)20-13-15-21(26)16-14-20/h7-9,11-12,20-21,26,28H,5-6,13-16,18H2,1-4H3 [5-(Diethylamino)-2-methylpent-3-yn-2-yl] 2-hydroxy-2-(4-hydroxycyclohexyl)-2-phenylacetate CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCC(CC1)O)(C2=CC=CC=C2)O 3.200 154699472 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00117238);PUBCHEM:(154699472);PUBCHEMANNOTATIONDRUG:(null) 50593794 402.265 738 12.304 731133753526606643 731117961414084718 9883 +1 1 0.656 0.656 -134.627 1.000 1.000 178.464 C17H23NO [M + H]+ C17H24NO+ HQFHUOULUZHWII InChI=1S/C17H23NO/c19-16(18-13-7-2-8-14-18)17(11-5-6-12-17)15-9-3-1-4-10-15/h1,3-4,9-10H,2,5-8,11-14H2 Piperidine, 1-((1-phenylcyclopentyl)carbonyl)- C1CCN(CC1)C(=O)C2(CCCC2)C3=CC=CC=C3 3.600 778763 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(778763);DSSTox:(DTXSID20144773);PUBMED:(null) 137506062402 258.185 738 12.304 731133788934921171 731117961451833458 9884 +1 1 0.087 0.087 -406.534 1.000 1.000 135.029 C37H46N2O4 [M + H]+ C37H47N2O4+ IRSKGCDDLMCVBY InChI=1S/C37H46N2O4/c1-7-36(3,4)25-15-20-32(31(23-25)37(5,6)8-2)42-22-12-11-21-39-35(41)30-24-33(43-27-18-16-26(38)17-19-27)28-13-9-10-14-29(28)34(30)40/h9-10,13-20,23-24,40H,7-8,11-12,21-22,38H2,1-6H3,(H,39,41) 2-Naphthalenecarboxamide, 4-(4-aminophenoxy)-N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)OC4=CC=C(C=C4)N)O)C(C)(C)CC 10.300 113094 NORMAN:(NS00035337);PUBCHEM:(113094);DSSTox:(DTXSID1069740) 137439215618 583.354 738 12.304 731133865590021734 731117961489582198 9885 +1 1 0.112 0.112 -402.351 1.000 1.000 125.859 C29H41NO6 [M + H]+ C29H42NO6+ HTSYYNWISWGUIR InChI=1S/C29H41NO6/c1-4-30-14-27(15-36-16-8-6-5-7-9-16)11-10-20(31)29-18-12-17-19(34-2)13-28(33,21(18)23(17)32)22(26(29)30)24(35-3)25(27)29/h5-9,17-26,31-33H,4,10-15H2,1-3H3 11-ethyl-6,18-dimethoxy-13-(phenoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC7=CC=CC=C7 1.800 163020812;163020813 COCONUT:(CNP0297244);TeroMol:(TKC189527);SUPERNATURAL:(SN0135179);PUBCHEM:(163020812 163020813);LOTUS:(Q110197165) 279969794 500.301 738 12.308 731133834791247096 731117961527330938 9886 +1 1 0.103 0.103 -493.895 1.000 0.988 74.157 C32H38N2O4 [M + H]+ C32H39N2O4+ ISYAJDFASPMBOB InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37) (2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid CCCOC1=C(C=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)N4CCCCC4 6.300 56929502 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(56929502);PUBMED:(null) 16777282 515.291 739 12.310 731133785466231740 731117961607022722 9888 +1 1 0.134 0.134 -231.190 1.000 0.999 156.686 C25H35NO7 [M + H]+ C25H36NO7+ UAMOETJFOPTVQS InChI=1S/C25H35NO7/c1-6-11-32-24-18(26-9-10-27)12-16(13-21(24)28-2)19-7-8-20(33-19)17-14-22(29-3)25(31-5)23(15-17)30-4/h12-15,19-20,26-27H,6-11H2,1-5H3 trans-2-(3-Methoxy-4-propoxy-5-hydroxyethylaminophenyl)-5(3,4, 5-trimethoxyphenyl)-tetrahydrofuran CCCOC1=C(C=C(C=C1OC)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC)NCCO 3.700 70277001;57199604 PUBCHEM:(70277001 57199604) 2 462.249 739 12.311 731133796849572850 731117961644771462 9889 +1 1 0.014 0.014 -290.691 0.680 0.590 10.987 C24H24N4O3 [M + K]+ C24H24KN4O3+ NCNBFYAGPJUGGJ InChI=1S/C24H24N4O3/c1-15(2)8-11-27-12-9-21-19(23(27)30)14-20-22(26-21)10-13-28(24(20)31)18-6-4-17(5-7-18)25-16(3)29/h4-7,9-10,12-15H,8,11H2,1-3H3,(H,25,29) N-{4-[8-(3-methylbutyl)-1,9-dioxo-1H,2H,8H,9H-pyrido[4,3-b]1,6-naphthyridin-2-yl]phenyl}acetamide CC(C)CCN1C=CC2=NC3=C(C=C2C1=O)C(=O)N(C=C3)C4=CC=C(C=C4)NC(=O)C 2.500 43865188 COCONUT:(CNP0397087);SUPERNATURAL:(SN0241812);PUBCHEM:(43865188) 3145730 455.147 739 12.312 731133847063780742 731117961686714506 9890 +1 1 0.049 0.049 -794.892 1.000 0.926 95.053 C43H50N2O6 [M + H]+ C43H51N2O6+ KYZREZCBRWRUIB InChI=1S/C43H50N2O6/c1-44-24-30-18-31-9-6-14-42-16-15-41(50)23-32(46)20-33(28-12-13-36(47)39(19-28)51-2)27(17-26-7-4-3-5-8-26)10-11-29(25-45-42)40(41)43(31,42)35-22-38(49)37(48)21-34(30)35/h3-5,7-8,12-13,19,21-22,27,29-31,33,40,44-45,47-50H,6,9,14-18,20,23-25H2,1-2H3 21-benzyl-10,11,16-trihydroxy-20-(4-hydroxy-3-methoxyphenyl)-7-[(methylamino)methyl]-26-azahexacyclo[14.10.2.0¹,¹⁴.0⁵,¹⁴.0⁸,¹³.0¹⁵,²⁴]octacosa-8(13),9,11-trien-22-yn-18-one CNCC1CC2CCCC34C2(C5C(CN3)C#CC(C(CC(=O)CC5(CC4)O)C6=CC(=C(C=C6)O)OC)CC7=CC=CC=C7)C8=CC(=C(C=C18)O)O 4.800 162964339;162964340;162964341 COCONUT:(CNP0235624);SUPERNATURAL:(SN0199204);PUBCHEM:(162964339 162964340 162964341) 3145730 691.375 739 12.313 731133797617130494 731117961724463246 9891 +1 1 0.024 0.024 -414.450 1.000 1.000 90.119 C36H38N2O6 [M + H]+ C36H39N2O6+ XJHPMYBTFSRADU InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(40)33-19-26(23)28(37)16-22-7-10-30(39)32(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(41-3)36(42-4)35(44-33)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3 4,5-dimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-20,31-diol CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O 6.000 12309386;12309387 COCONUT:(CNP0122301);SUPERNATURAL:(SN0431726);PUBCHEM:(12309386 12309387) 3145730 595.281 739 12.313 731133836351528195 731117961766406290 9892 +1 3 0.073 0.073 -466.206 0.021 0.032 41.076 C39H61NO6 [M + K]+ C39H61KNO6+ BOLBCPQVUPFDJR InChI=1S/C39H61NO6/c1-23(2)20-27(32(43)45-11)40-33(44)36(7)17-16-35(6)18-19-38(9)25(26(35)22-36)21-28(42)31-37(8)14-13-30(46-24(3)41)34(4,5)29(37)12-15-39(31,38)10/h21,23,26-27,29-31H,12-20,22H2,1-11H3,(H,40,44) methyl 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-4-methylpentanoate CC(C)CC(C(=O)OC)NC(=O)C1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1)C)C)C 8.400 16082669;101799482;52953128;44568449 TeroMol:(TKC055977 TKC101027);PUBCHEM:(16082669 101799482 52953128 44568449);PUBMED 8388674 678.412 739 12.314 731133852377963979 731117961841903766 9893 +1 1 0.076 0.140 -151.193 1.000 1.000 164.405 C14H14O3 [M + H]+ C14H15O3+ FIDUIAPDSKSUGO InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3 Demethylsuberosin CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C 3.500 5316525 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0304330);SUPERNATURAL:(SN0086392);MESH:(5316525);FooDB:(FDB030814);PUBCHEM:(5316525);COCONUT:(CNP0307696);METACYC:(CPD-8192);PLANTCYC:(CPD-8192);CHEBI:(69042);KEGG:(C18083);DSSTox:(DTXSID90175695);LOTUS:(Q27137383);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297870702 231.102 739 12.314 731133812188142685 731117961879652506 9895 +1 1 0.927 0.927 -17.638 1.000 1.000 225.622 C23H28O7 [M + H]+ C23H29O7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 417.191 739 12.314 731133822686485648 731117962055813290 9899 +1 1 0.928 0.928 -24.185 1.000 1.000 179.625 C23H28O7 [M - H2O + H]+ C23H27O6+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 399.181 739 12.314 731133853564952035 731117962009675942 9898 +1 1 0.064 0.064 -145.720 1.000 0.333 94.146 C15H18O3 [M + H]+ C15H19O3+ RBVBEULSUHQTPE InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3 2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C=O 2.100 101725255;101725257;10444599;11357032;72815083 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0395213);HMDB:(HMDB0038547);TeroMol:(TKC037923);SUPERNATURAL:(SN0321146);MESH:(11357032);FooDB:(FDB017933);PUBCHEM:(101725255 101725257 10444599 11357032 72815083);LOTUS:(Q105233365);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 867172430 247.133 739 12.314 731133863702584881 731117961921595550 9896 +1 1 0.278 0.278 -125.932 1.000 0.500 180.253 C14H16O4 [M + H]+ C14H17O4+ JOWYWQXFPOGGCH InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(11(16)8-15)13(17-3)7-12(9)18-14/h4-7,15H,8H2,1-3H3 2-Hydroxy-1-(7-Methoxy-2,2-Dimethyl-2H-1-Benzopyran-6-Yl)-Ethanone CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)CO)C 1.800 71374358 COCONUT:(CNP0310821);SUPERNATURAL:(SN0171292);PUBCHEM:(71374358);DSSTox:(DTXSID00797145);LOTUS:(Q82768237);KNAPSACK:(JOWYWQXFPOGGCH-UHFFFAOYSA-N) 137710534674 249.112 739 12.314 731133882677616342 731117961967732898 9897 +1 1 0.920 0.920 -20.793 1.000 0.966 178.840 C23H28O7 [M + H3N + H]+ C23H32NO7+ RKSBJQZDPAGEQW InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3 6-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 17757648;22297612;22297613;162937431;162937432;162937433;162937434;162937435;76321152;56776172;637161;11080226;133564736;24796589 COCONUT:(CNP0207638);CHEBI:(69322);SUPERNATURAL:(SN0328040);MESH:(22297613);PUBCHEM:(17757648 22297612 22297613 162937431 162937432 162937433 162937434 162937435 76321152 56776172 637161 11080226 133564736 24796589);LOTUS:(Q105238803 Q105238790 Q105238794 Q105238782 Q27137664 Q105238792 Q105238800);GNPS:(CCMSLIB00000852272);PUBMED:(null) 271585382 434.218 739 12.314 731133888134405908 731117962093562030 9900 +1 1 0.066 0.066 -727.686 1.000 1.000 60.328 C37H48N2O7 [M + H]+ C37H49N2O7+ YDCXQLUDGIVYHN InChI=1S/C37H48N2O7/c1-5-6-23-37(3,4)34(43)22-21-31-30(32(41)24-33(31)42)11-9-7-8-10-12-35(44)46-29-19-17-28(18-20-29)39-36(45)26-13-15-27(16-14-26)38-25(2)40/h7,9,13-22,30-31,33-34,42-43H,5-6,8,10-12,23-24H2,1-4H3,(H,38,40)(H,39,45) [4-[(4-acetamidobenzoyl)amino]phenyl] (E)-7-[(1R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)OC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC(=O)C)O)O 5.200 156358875;6449809;46931449 CHEBI:(187307);MESH:(6449809);PUBCHEM:(156358875 6449809 46931449);PUBMED:(null) 102 633.354 739 12.315 731133799584259081 731117962206808246 9903 +1 1 0.358 0.677 -87.159 1.000 0.333 144.630 C22H26O6 [M - H2O + H]+ C22H25O5+ WHNJCTMEGTVMBR InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(23-3)22(25-5)19(10-15)24-4)28-20(12)14-6-7-16-17(8-14)27-11-26-16/h6-10,12-13,20-21H,11H2,1-5H3 5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 154809472;77106968;102445801;162900930;138108114 COCONUT:(CNP0168971);SUPERNATURAL:(SN0410471);PUBCHEM:(154809472 77106968 102445801 162900930 138108114);LOTUS:(Q105305444) 271581186 369.170 739 12.315 731133843788029268 731117962244556986 9904 +1 1 0.182 0.182 -134.250 1.000 0.500 161.237 C15H20O4 [M + H]+ C15H21O4+ NTIKIEZRJYCNNI InChI=1S/C15H20O4/c1-6-8-19-12(7-2)11-9-13(16-3)15(18-5)14(10-11)17-4/h1,9-10,12H,7-8H2,2-5H3 1,2,3-Trimethoxy-5-(1-prop-2-ynoxypropyl)benzene CCC(C1=CC(=C(C(=C1)OC)OC)OC)OCC#C 2.500 121342038 PUBCHEM:(121342038) 2 265.144 739 12.315 731133805712137236 731117962282305726 9905 +1 1 0.283 0.283 -364.194 1.000 0.999 41.612 C37H48N2O7 [M + Na]+ C37H48N2NaO7+ OTMBMEVXTOQXMK InChI=1S/C37H48N2O7/c1-7-10-12-14-16-33(38-45-25(4)40)35(42)27-18-20-29-30-21-19-28(23-32(30)37(9-3,24-44-6)31(29)22-27)36(43)34(39-46-26(5)41)17-15-13-11-8-2/h18-23H,7-17,24H2,1-6H3 [(E)-[1-[7-[(2E)-2-acetyloxyiminooctanoyl]-9-ethyl-9-(methoxymethyl)fluoren-2-yl]-1-oxooctan-2-ylidene]amino] acetate CCCCCCC(=NOC(=O)C)C(=O)C1=CC2=C(C=C1)C3=C(C2(CC)COC)C=C(C=C3)C(=O)C(=NOC(=O)C)CCCCCC 8.400 139554804 PUBCHEM:(139554804) 2 655.336 739 12.316 731133848871525800 731117962320054466 9906 +1 1 0.696 0.897 -33.087 1.000 0.999 242.799 C22H26O6 [M + H]+ C22H27O6+ WHNJCTMEGTVMBR InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(23-3)22(25-5)19(10-15)24-4)28-20(12)14-6-7-16-17(8-14)27-11-26-16/h6-10,12-13,20-21H,11H2,1-5H3 5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 154809472;77106968;102445801;162900930;138108114 COCONUT:(CNP0168971);SUPERNATURAL:(SN0410471);PUBCHEM:(154809472 77106968 102445801 162900930 138108114);LOTUS:(Q105305444) 271581186 387.181 739 12.319 731133874993651336 731117962374580422 9907 +1 1 0.763 0.763 -116.936 1.000 1.000 78.828 C22H27NO3 [M + H]+ C22H28NO3+ NYSPLUVUHIKYHV InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2 1-[(2E,4E,10E)-10-(3,4-Methylenedioxyphenyl)-2,4,10-Undecatrienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.100 50994145;75597680 COCONUT:(CNP0085239);CHEBI:(70089);SUPERNATURAL:(SN0258788);PUBCHEM:(50994145 75597680);PUBMED:(null) 3145826 354.207 739 12.320 731133850188537278 731117962462660814 9909 +1 1 0.942 0.942 -125.784 1.000 0.998 134.178 C20H29NO3 [M + H]+ C20H30NO3+ RIIYLNBWAREERF InChI=1S/C20H29NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7,9,11-13,16H,3-6,8,10,14-15H2,1-2H3,(H,21,22) (8E)-N-Isobutyl-9-(3,4-Methylenedioxyphenyl)Nona-8-Enamide CC(C)CNC(=O)CCCCCCC=CC1=CC2=C(C=C1)OCO2 5.200 163022513;16122394 COCONUT:(CNP0299301);CHEBI:(70103);SUPERNATURAL:(SN0326188);PUBCHEM:(163022513 16122394);LOTUS:(Q105236899 Q27138442);PUBMED:(null) 271581282 332.223 739 12.320 731133881868115648 731117962412329162 9908 +1 1 0.095 0.095 -424.665 1.000 1.000 149.443 C22H31NO4 [M + H]+ C22H32NO4+ BMSQLJBLCBYBST InChI=1S/C22H31NO4/c1-16(2)27-19-9-7-17(14-20(19)26-3)8-10-21(24)23-13-12-22(25)11-5-4-6-18(22)15-23/h7-10,14,16,18,25H,4-6,11-13,15H2,1-3H3 1-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-[3-methoxy-4-(propan-2-yloxy)phenyl]prop-2-en-1-one CC(C)OC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC 3.500 4366651;163054118;7091268;124308831;124357507;6081439;71964071;11875684 COCONUT:(CNP0339284);SUPERNATURAL:(SN0029744);PUBCHEM:(4366651 163054118 7091268 124308831 124357507 6081439 71964071 11875684) 3145730 374.233 739 12.322 731133827308608707 731117962512992466 9910 +1 1 0.498 0.612 -165.094 1.000 1.000 60.402 C26H50NO7P [M + H]+ C26H51NO7P+ SPJFYYJXNPEZDW InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O 5.100 5280646;5313990;134767497;101678051;20137875;5795662;25200694;11005824;123194483;440220;27073180;27073181;11988421 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0010386);MiMeDB:(MMDBc0000633 MMDBc0034129);BloodExposome:(5280646 11005824 5313990);LIPIDMAPS:(LMGP01050035);SUPERNATURAL:(SN0351778);FooDB:(FDB027537 FDB030316);PUBCHEM:(5280646 5313990 134767497 101678051 20137875 5795662 25200694 11005824 123194483 440220 27073180 27073181 11988421);METACYC:(CPD-8347);CHEBI:(28733 181148);KEGG:(C04100);DSSTox:(DTXSID101334833);LOTUS:(Q115947284 Q27103871);YMDB:(YMDB02212);PUBCHEMANNOTATIONDRUG:(null);LIPID:(LPC(18:2));PUBMED:(null) 145816095082 520.341 739 12.325 731133827656735957 731117962601072858 9912 +1 1 0.085 0.085 -274.498 1.000 0.999 30.051 C22H27NO3 [M + Na]+ C22H27NNaO3+ LQGIXNQCOXNCRP InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3 Dioxaphetyl butyrate CCOC(=O)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3 3.600 48194 NORMAN:(NS00031635);CHEBI:(135489);PUBCHEM:(48194);DSSTox:(DTXSID20196914 DTXSID70985476);PUBCHEMANNOTATIONDRUG:(null) 137472770082 376.189 740 12.325 731133827467992270 731117962752067818 9916 +1 1 0.116 0.116 -300.156 1.000 1.000 57.715 C24H34N2O3 [M + H]+ C24H35N2O3+ ZHRGKDDDZCFYDL InChI=1S/C24H34N2O3/c27-24-13-20-8-10-25(14-18-4-2-1-3-5-18)16-21(20)9-11-26(24)15-19-6-7-22-23(12-19)29-17-28-22/h6-7,12,18,20-21H,1-5,8-11,13-17H2 C1CCC(CC1)CN2CCC3CC(=O)N(CCC3C2)CC4=CC5=C(C=C4)OCO5 4.100 163181562;74505929;26742831 COCONUT:(CNP0477627);SUPERNATURAL:(SN0470657);PUBCHEM:(163181562 74505929 26742831) 3145730 399.265 740 12.325 731133867846557297 731117962794010862 9917 +1 1 0.045 0.045 -194.218 0.902 0.714 19.270 C19H22O4 [M + Na]+ C19H22NaO4+ BUMLZGQMIFTHPN InChI=1S/C19H22O4/c1-5-7-8-9-10-14-19(23-17(4)21)15-12-11-13-18(6-2)22-16(3)20/h5-6,10,14,18-19H,1-2,7-9H2,3-4H3 3-(acetyloxy)pentadeca-1,9,14-trien-4,6-diyn-8-yl acetate CC(=O)OC(C=C)C#CC#CC(C=CCCCC=C)OC(=O)C 3.900 53261491;101782810;162996531;162996532;75995510 COCONUT:(CNP0269918);SUPERNATURAL:(SN0035810);PUBCHEM:(53261491 101782810 162996531 162996532 75995510);LOTUS:(Q104946174 Q104946173) 271581186 337.142 740 12.326 731133818735451257 731117962831759602 9918 +1 2 0.050 0.050 -258.213 0.022 0.016 89.626 C19H23ClN2O4S [M + H]+ C19H24ClN2O4S+ KQONMEPNQFXREP InChI=1S/C19H23ClN2O4S/c1-12-9-13(2)18(14(3)10-12)27(25,26)22(15(4)19(23)21-24)11-16-7-5-6-8-17(16)20/h5-10,15,24H,11H2,1-4H3,(H,21,23) CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=CC=C2Cl)C(C)C(=O)NO)C 3.500 23645808 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23645808) 16777218 411.114 740 12.326 731133834048855279 731117962928228602 9920 +1 1 0.069 0.157 -166.721 1.000 1.000 206.398 C16H23NO [M + H]+ C16H24NO+ RYVZYACBVYKUHD InChI=1S/C16H23NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h12-13,15H,8-11,14H2,1-3H3,(H,17,18) N-(2-methylpropyl)dodec-2-en-8,10-diynamide CC#CC#CCCCCC=CC(=O)NCC(C)C 4.200 73030614;11615704 COCONUT:(CNP0342741);SUPERNATURAL:(SN0338993);PUBCHEM:(73030614 11615704);LOTUS:(Q105248177 Q105248179);PUBMED:(null) 271581250 246.185 740 12.326 731133823672147110 731117962978560254 9921 +1 1 0.109 0.109 -182.705 0.995 0.901 66.392 C14H8N4O3 [M + K]+ C14H8KN4O3+ LISLUXJODLGWGJ InChI=1S/C14H8N4O3/c15-8-9(7-10-5-6-13(21-10)18(19)20)14-16-11-3-1-2-4-12(11)17-14/h1-7H,(H,16,17) 2-(1H-benzimidazol-2-yl)-3-(5-nitro-2-furanyl)-2-propenenitrile C1=CC=C2C(=C1)NC(=N2)C(=CC3=CC=C(O3)[N+](=O)[O-])C#N 2.600 5724758;5904441;201637 PUBCHEMANNOTATIONSAFETYANDTOXIC;CHEBI:(92127);PUBCHEM:(5724758 5904441 201637);PUBMED 67108962 319.023 740 12.327 731133831960091874 731117963058252038 9923 +1 3 0.110 0.110 -236.185 0.127 0.013 36.134 C22H27N3O3S [M + K]+ C22H27KN3O3S+ JZNVWORYNPPJSO InChI=1S/C22H27N3O3S/c26-19(15-25-10-12-28-13-11-25)24-22-20(17-8-4-5-9-18(17)29-22)21(27)23-14-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,23,27)(H,24,26) N-Benzyl-2-[(Morpholin-4-Ylacetyl)amino]-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide C1CCC2=C(C1)C(=C(S2)NC(=O)CN3CCOCC3)C(=O)NCC4=CC=CC=C4 3.400 7472989;1263270 PUBCHEMANNOTATIONBIO;PUBCHEM:(7472989 1263270) 16777218 452.140 740 12.327 731133883369676523 731117963104389386 9924 +1 1 0.227 0.227 -168.902 1.000 1.000 194.280 C22H37NO3 [M + H]+ C22H38NO3+ XZQKRCUYLKDPEK InChI=1S/C22H37NO3/c1-2-3-13-16-21(25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(26)23-19-20-24/h4-5,8-11,14,17,21,24-25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,26) 15-hydroxy-N-(2-hydroxyethyl)icosa-5,8,11,13-tetraenamide CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCO)O 4.100 53394072;56845834;91886095;35020727;71433676;44256595;44347831 COCONUT:(CNP0265700);METACYC:(CPD-22256);CHEBI:(165580);LIPIDMAPS:(LMFA08040040);SUPERNATURAL:(SN0444370);PUBCHEM:(53394072 56845834 91886095 35020727 71433676 44256595 44347831);DSSTox:(DTXSID20849519);PUBMED:(null) 139589584994 364.285 740 12.328 731133842504572216 731117963158915342 9925 +1 1 0.978 0.978 -14.144 1.000 1.000 166.150 C21H27NO3 [M + H]+ C21H28NO3+ PKLGRWSJBLGIBF InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2 Pipernonaline C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3 4.800 9974595;71319353 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030339);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(9974595);SUPERNATURAL:(SN0287816);MESH:(9974595);PUBCHEM:(9974595 71319353);GNPS:(CCMSLIB00000848519);COCONUT:(CNP0342237);CHEBI:(174598);DSSTox:(DTXSID30749379);LOTUS:(Q82698889 Q76414906);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137832173678 342.207 740 12.333 731133838830361883 731117963200858386 9926 +1 1 0.049 0.049 -73.489 1.000 1.000 188.417 C15H24O [M - H2O + H]+ C15H23+ VMTKSTKUXUTCLL InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,16H,7-11H2,2-5H3 CC1=C(C(CCC1)(C)C)CCC(C)(C#C)O 3.100 1551451;1755742;223682 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247843);BloodExposome:(1551451);PUBCHEM:(1551451 1755742 223682);DSSTox:(DTXSID20279175);PUBMED:(null) 137459925066 203.180 740 12.333 731133843364404557 731117963255384342 9927 +1 1 0.558 0.859 -122.647 1.000 1.000 167.503 C22H37NO2 [M + H]+ C22H38NO2+ ZJAZJFFAMYVENT InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,15-16,24H,2,5,8,11-14,17-21H2,1H3,(H,23,25) CCC=CCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.725 LIPIDMAPS:(LMFA08040064) 2147483648 348.290 741 12.347 731133848158494097 731117963301521690 9928 +1 1 0.425 0.425 -119.621 1.000 1.000 96.807 C17H27NO [M + H]+ C17H28NO+ BQSJNUCEQQSAKU InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19) Dodeca-2E,4E,8Z,10E-Tetraenoic Acid 2-Methylbutylamide CCC(C)CNC(=O)C=CC=CCCC=CC=CC 4.600 5367637;162885251;557378;54576105;54576323 COCONUT:(CNP0151615);SUPERNATURAL:(SN0032874);PUBCHEM:(5367637 162885251 557378 54576105 54576323);LOTUS:(Q104944545 Q104944548) 271581186 262.217 741 12.348 731133839652445478 731117963343464734 9929 +1 1 0.116 0.195 -290.113 1.000 0.998 38.970 C35H38N2O6 [M + Na]+ C35H38N2NaO6+ MLNXJBWXCQOCIN InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-hydroxy-3-{4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)OC 5.600 163048389;5229482;184190;441063 COCONUT:(CNP0331173);CHEBI:(845);SUPERNATURAL:(SN0228888);KEGG:(C06512);PUBCHEM:(163048389 5229482 184190 441063);DSSTox:(DTXSID40911585);LOTUS:(Q27105368) 137710534946 605.263 741 12.348 731133842315828525 731117963377019170 9930 +1 1 0.073 0.060 -330.003 1.000 1.000 149.450 C35H38N2O6 [M + H]+ C35H39N2O6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 583.281 741 12.350 731133888046325514 731117963418962214 9931 +1 1 0.482 0.903 -83.215 1.000 0.107 60.285 C25H32O8 [M + Na]+ C25H32NaO8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 483.200 741 12.352 731133844064853358 731117963469293866 9932 +1 1 0.077 0.077 -371.781 0.996 0.660 59.619 C27H39NO8 [M + H]+ C27H40NO8+ DKAJJLPTJBSTIK InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32) 17-Hydroxy-Isomigrastatin CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C)OC)O 1.700 101765558;162901717;162901718;10118106;73000108;11540678 COCONUT:(CNP0169871);SUPERNATURAL:(SN0067810);PUBCHEM:(101765558 162901717 162901718 10118106 73000108 11540678);LOTUS:(Q104982960 Q75067880) 271581186 506.276 741 12.352 731133889115873057 731117963507042606 9933 +1 1 0.583 0.583 -137.085 1.000 1.000 198.053 C34H38N2O6 [M + H]+ C34H39N2O6+ MWYIPUPDBMGRSR InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2 Pipercyclobutanamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7 4.900 15508396;162909726;162909727;162909728;66575631;73087998;131751971;131752845;11757741;122385044 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0178463);HMDB:(HMDB0036360 HMDB0040522);CHEBI:(66757);SUPERNATURAL:(SN0237590);MESH:(11757741 131752845);FooDB:(FDB015235 FDB020288);PUBCHEM:(15508396 162909726 162909727 162909728 66575631 73087998 131751971 131752845 11757741 122385044);LOTUS:(Q105173878 Q105173871 Q27135383 Q105173872);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 571.281 741 12.352 731133907910549415 731117963557374258 9934 +1 1 0.167 0.167 -384.789 1.000 0.998 29.951 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ ISWAJVXYKNACPZ InChI=1S/C34H38N2O6/c1-3-41-27-12-10-26(11-13-27)31-30(33(38)34(39)36(31)17-7-16-35-18-20-40-21-19-35)32(37)29-15-14-28(22-24(29)2)42-23-25-8-5-4-6-9-25/h4-6,8-15,22,31,37H,3,7,16-21,23H2,1-2H3 (4E,5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CCOC1=CC=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCCN5CCOCC5 5.100 5826040;5842914;97958196;97958197;3437615;3495083;98376240;98376241 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5826040 5842914 97958196 97958197 3437615 3495083 98376240 98376241) 67108866 593.263 741 12.353 731133890307055429 731117963599317302 9935 +1 1 0.036 0.036 -479.893 1.000 1.000 50.524 C27H29NO6 [M + H]+ C27H30NO6+ ZXSWZQSYZYMZKS InChI=1S/C27H29NO6/c1-16-24(27(31)34-12-11-32-2)25(17-7-6-8-19(29)13-17)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)33-3/h4-10,13,18,25,28-29H,11-12,14-15H2,1-3H3 2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=CC=C3OC)C4=CC(=CC=C4)O)C(=O)OCCOC 3.300 40446426;40446427;40446428;51392479;2926768 COCONUT:(CNP0274662);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0483122);PUBCHEM:(40446426 40446427 40446428 51392479 2926768);DSSTox:(DTXSID90387857 DTXSID90746687);PUBMED:(null) 137509208130 464.207 741 12.355 731133857046224377 731117963637066042 9936 +1 1 0.249 0.249 -391.634 1.000 1.000 109.302 C28H31NO6 [M + H]+ C28H32NO6+ AHTQDECRPMPTOZ InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3 N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC 4.700 3137717;1853672;1853673 COCONUT:(CNP0342818);SUPERNATURAL:(SN0006018);PUBCHEM:(3137717 1853672 1853673) 3145730 478.223 741 12.356 731133880211365557 731117963679009086 9937 +1 1 0.035 0.035 -510.632 1.000 1.000 96.461 C34H36N2O8 [M + H]+ C34H37N2O8+ WNWBCHYHSCSEOL InChI=1S/C34H36N2O8/c1-3-5-11-17-43-31(33(41)35-27-23-15-9-7-13-21(23)19-25(27)37)29(39)30(40)32(44-18-12-6-4-2)34(42)36-28-24-16-10-8-14-22(24)20-26(28)38/h1-2,5-16,25-32,37-40H,17-20H2,(H,35,41)(H,36,42) (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis[(E)-pent-2-en-4-ynoxy]hexanediamide C#CC=CCOC(C(C(C(C(=O)NC1C(CC2=CC=CC=C12)O)OCC=CC#C)O)O)C(=O)NC3C(CC4=CC=CC=C34)O 2.000 6539256 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(6539256);PUBMED:(null) 16777282 601.255 741 12.356 731134071106724729 731117963716757826 9938 +1 1 0.918 0.955 -19.660 1.000 1.000 195.677 C14H25NO [M + H]+ C14H26NO+ MAGQQZHFHJDIRE InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16) Pellitorin CCCCCC=CC=CC(=O)NCC(C)C 4.400 5318516;137319921;3009280;25131578;11368078;12314028 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030951);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5318516);LIPIDMAPS:(LMFA08020162 LMFA08020365);SUPERNATURAL:(SN0220217);MESH:(5318516);FooDB:(FDB002929);PUBCHEM:(5318516 137319921 3009280 25131578 11368078 12314028);GNPS:(CCMSLIB00000848299);COCONUT:(CNP0147800);CHEBI:(177860 69686);DSSTox:(DTXSID301019978 DTXSID90864855);LOTUS:(Q27138027 Q105160324 Q104392710 Q103815861);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 140650745966 224.201 741 12.357 731133844249402743 731117963758700870 9939 +1 1 0.043 0.043 -614.532 1.000 1.000 139.684 C36H45N3O6 [M + H]+ C36H46N3O6+ NSHKRWLPXPEHTJ InChI=1S/C36H45N3O6/c1-38(18-10-22-43-29-15-16-32-34(26-29)45-33-14-6-5-13-31(33)35(32)40)27-28-11-9-12-30(25-28)44-36(41)37-17-7-3-2-4-8-19-39-20-23-42-24-21-39/h5-6,9,11-16,25-26H,2-4,7-8,10,17-24,27H2,1H3,(H,37,41) 3-[3-[N-Methyl-3-[(7-morpholinoheptyl)carbamoyloxy]benzylamino]propoxy]-9H-xanthene-9-one CN(CCCOC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3O2)CC4=CC(=CC=C4)OC(=O)NCCCCCCCN5CCOCC5 6.000 10416369 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(10416369);PUBMED:(null) 16777282 616.339 742 12.361 731133935244828768 731117963800643914 9940 +1 2 0.029 0.029 -423.560 0.023 0.001 89.151 C25H26FN5O3 [M + Na]+ C25H26FN5NaO3+ RXYYKIUGTNFEGY InChI=1S/C25H26FN5O3/c26-17-5-8-19(9-6-17)29-12-14-30(15-13-29)25(34)23(32)27-18-7-10-21-20(16-18)24(33)31-11-3-1-2-4-22(31)28-21/h5-10,16H,1-4,11-15H2,(H,27,32) 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-2-yl)acetamide C1CCC2=NC3=C(C=C(C=C3)NC(=O)C(=O)N4CCN(CC4)C5=CC=C(C=C5)F)C(=O)N2CC1 2.400 23602318 PUBCHEMANNOTATIONBIO;PUBCHEM:(23602318);PUBMED 16777282 486.191 742 12.362 731133996980789786 731117963880335698 9942 +1 1 0.757 0.757 -113.980 1.000 1.000 165.029 C34H38N2O6 [M + K]+ C34H38KN2O6+ WXSSVJXPONXCFP InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2 Dipiperamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.800 85117276;10348020 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0226335);HMDB:(HMDB0039456);SUPERNATURAL:(SN0422849);FooDB:(FDB019057);PUBCHEM:(85117276 10348020);LOTUS:(Q105314902 Q105314903 Q105314901);PUBCHEMANNOTATIONDRUG:(null) 858783754 609.237 742 12.362 731134007042925146 731117963842586958 9941 +1 1 -Infinity -Infinity -668.931 1.000 0.987 188.726 C22H24NO4 [M + H]+ C22H25NO4+ ZSZWEURREVXTHG InChI=1S/C22H24NO4/c1-14(20(24)27-22(2,3)4)23-21(25)26-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19H,1,13H2,2-4H3,(H,23,25) CC(C)(C)OC(=O)C([CH2])NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13 4.400 101134800 PUBCHEM:(101134800) 2 367.178 742 12.362 731134038642811673 731117963922278742 9943 +1 1 0.338 0.388 -176.211 1.000 1.000 103.080 C14H16O2 [M + H]+ C14H17O2+ LTRANDSQVZFZDG InChI=1S/C14H16O2/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-8,10,15H,9H2,1-2H3 2-(6-methoxynaphthalen-2-yl)propan-1-ol CC(CO)C1=CC2=C(C=C1)C=C(C=C2)OC 3.089 9859222;3032818;33341 COCONUT:(CNP0272740);METACYC:(CPD-25068);CHEBI:(61022);PUBCHEM:(9859222 3032818 33341);DSSTox:(DTXSID1045904);PUBMED:(null) 137441052770 217.123 742 12.363 731134010243179121 731117963960027482 9944 +1 1 0.616 0.616 -215.238 1.000 1.000 178.405 C26H35NO3 [M + H]+ C26H36NO3+ QRGULCNSMAIZJE InChI=1S/C26H35NO3/c1-21(2)15-17-23(27)24(28)14-12-10-8-6-4-3-5-7-9-11-13-22-16-18-25-26(19-22)30-20-29-25/h8,10-14,16,18-19,21,27H,3-7,9,15,17,20H2,1-2H3 18-(1,3-Benzodioxol-5-yl)-5-imino-2-methyloctadeca-7,9,17-trien-6-one CC(C)CCC(=N)C(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 123737544 PUBCHEM:(123737544) 2 410.270 742 12.365 731133894824320879 731117963997776222 9945 +1 1 0.072 0.072 -338.360 0.999 0.984 61.297 C22H25NO4 [M + Na]+ C22H25NNaO4+ CFYPJUZHBJZTPL InChI=1S/C22H25NO4/c1-5-21(22(6-2)18-9-13-20(26)14-10-18)17-7-11-19(12-8-17)23(15(3)24)27-16(4)25/h7-14,26H,5-6H2,1-4H3 Acetamide, N-(acetyloxy)-N-(4-(1-ethyl-2-(4-hydroxyphenyl)-1-butenyl)phenyl)-, (E)- CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)N(C(=O)C)OC(=O)C 5.400 6452666 MESH:(6452666);PUBCHEM:(6452666) 6 390.168 742 12.366 731133883705220852 731117964043913570 9946 +1 1 0.864 0.897 -43.625 1.000 0.500 225.341 C21H24O5 [M + H]+ C21H25O5+ HSMDOSKNXLVXIP InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3 Calopiptin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 4.300 9548905;9548906;163187712;134715084;94828221;10428345;10450921;45268387;26113494;26113495;188429;12302263;12302264;12302265;12302266;12302267 COCONUT:(CNP0173484);CHEBI:(65937 65938);SUPERNATURAL:(SN0134200);MESH:(9548905 10450921);PUBCHEM:(9548905 9548906 163187712 134715084 94828221 10428345 10450921 45268387 26113494 26113495 188429 12302263 12302264 12302265 12302266 12302267);DSSTox:(DTXSID60977527);LOTUS:(Q104400215 Q105033116 Q105033114 Q105033112 Q105033117 Q105033111 Q82962717 Q27134438 Q105033109 Q105033113 Q104396372 Q105033107 Q105033108 Q104399510 Q27134436);PUBMED:(null);KNAPSACK:(HSMDOSKNXLVXIP-UHFFFAOYSA-N) 137710534774 357.170 742 12.366 731134021681046208 731117964123605354 9948 +1 1 0.078 0.078 -205.863 1.000 1.000 122.172 C23H31NO5 [M + H]+ C23H32NO5+ GKKZSWVYPRSHAK InChI=1S/C23H31NO5/c1-5-27-20-11-8-17(14-22(20)29-7-3)12-13-24-23(25)16-18-9-10-19(26-4)21(15-18)28-6-2/h8-11,14-15H,5-7,12-13,16H2,1-4H3,(H,24,25) N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxy-4-methoxyphenyl)acetamide CCOC1=C(C=C(C=C1)CCNC(=O)CC2=CC(=C(C=C2)OC)OCC)OCC 4.100 154328067 PUBCHEM:(154328067) 2 402.228 742 12.367 731133938931622028 731117964165548398 9949 +1 1 0.083 0.083 -273.362 1.000 1.000 104.647 C23H33NO4 [M + H]+ C23H34NO4+ CHLOJJJCGAAANV InChI=1S/C23H33NO4/c1-19(2)17-24-23(25)12-10-8-6-4-3-5-7-9-11-15-26-20-13-14-21-22(16-20)28-18-27-21/h6,8,10,12-14,16,19H,3-5,7,9,11,15,17-18H2,1-2H3,(H,24,25) (2E,4E)-12-(1,3-benzodioxol-5-yloxy)-N-(2-methylpropyl)dodeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCOC1=CC2=C(C=C1)OCO2 6.100 13151926 PUBCHEM:(13151926) 2 388.249 742 12.369 731133952361783555 731117964203297138 9950 +1 1 0.066 0.066 -161.279 1.000 1.000 161.628 C17H14O4 [M + H]+ C17H15O4+ MLUQKOPOEBGRIB InChI=1S/C17H14O4/c1-19-12-7-8-13-15(10-12)21-16(17(13)18)9-11-5-3-4-6-14(11)20-2/h3-10H,1-2H3 6-methoxy-2-[(2-methoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one COC1=CC2=C(C=C1)C(=O)C(=CC3=CC=CC=C3OC)O2 3.500 619749;1761208;1761210 COCONUT:(CNP0380035);SUPERNATURAL:(SN0229080);PUBCHEM:(619749 1761208 1761210);PUBMED:(null) 3145794 283.097 742 12.369 731133954433769769 731117964245240182 9951 +1 1 0.383 0.383 -112.682 1.000 0.333 99.986 C21H24O5 [M - H2O + H]+ C21H23O4+ HSMDOSKNXLVXIP InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3 Calopiptin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 4.300 9548905;9548906;163187712;134715084;94828221;10428345;10450921;45268387;26113494;26113495;188429;12302263;12302264;12302265;12302266;12302267 COCONUT:(CNP0173484);CHEBI:(65937 65938);SUPERNATURAL:(SN0134200);MESH:(9548905 10450921);PUBCHEM:(9548905 9548906 163187712 134715084 94828221 10428345 10450921 45268387 26113494 26113495 188429 12302263 12302264 12302265 12302266 12302267);DSSTox:(DTXSID60977527);LOTUS:(Q104400215 Q105033116 Q105033114 Q105033112 Q105033117 Q105033111 Q82962717 Q27134438 Q105033109 Q105033113 Q104396372 Q105033107 Q105033108 Q104399510 Q27134436);PUBMED:(null);KNAPSACK:(HSMDOSKNXLVXIP-UHFFFAOYSA-N) 137710534774 339.160 742 12.370 731133875404693140 731117964324931966 9953 +1 3 0.163 0.163 -328.355 0.030 0.112 90.503 C20H28N2O3 [M + H]+ C20H29N2O3+ NZNGXGLMKSDJCF InChI=1S/C20H28N2O3/c1-15(2)22-11-9-17-13-21(10-8-16(17)12-19(22)23)20(24)14-25-18-6-4-3-5-7-18/h3-7,15-17H,8-14H2,1-2H3 CC(C)N1CCC2CN(CCC2CC1=O)C(=O)COC3=CC=CC=C3 2.400 163152807;74505875;26742758 COCONUT:(CNP0459537);SUPERNATURAL:(SN0259435);PUBCHEM:(163152807 74505875 26742758) 3145730 345.216 742 12.372 731133881977167564 731117964404623750 9955 +1 1 0.066 0.066 -305.556 1.000 1.000 222.653 C22H25NO4 [M + H]+ C22H26NO4+ SHGFQSFSJDFZLK InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3 2,3,5-Trimethyl-6-[3-Oxo-3-(Piperidin-1-Yl)propyl]-7h-Furo[3,2-G][1]benzopyran-7-One CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)N4CCCCC4)C)C 3.500 4914255 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(4914255);PUBMED:(null) 16777282 368.186 742 12.372 731134105328051265 731117964480121230 9957 +1 1 0.851 0.851 -61.482 1.000 0.500 161.525 C21H24O5 [M + H3N + H]+ C21H28NO5+ HSMDOSKNXLVXIP InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3 Calopiptin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 4.300 9548905;9548906;163187712;134715084;94828221;10428345;10450921;45268387;26113494;26113495;188429;12302263;12302264;12302265;12302266;12302267 COCONUT:(CNP0173484);CHEBI:(65937 65938);SUPERNATURAL:(SN0134200);MESH:(9548905 10450921);PUBCHEM:(9548905 9548906 163187712 134715084 94828221 10428345 10450921 45268387 26113494 26113495 188429 12302263 12302264 12302265 12302266 12302267);DSSTox:(DTXSID60977527);LOTUS:(Q104400215 Q105033116 Q105033114 Q105033112 Q105033117 Q105033111 Q82962717 Q27134438 Q105033109 Q105033113 Q104396372 Q105033107 Q105033108 Q104399510 Q27134436);PUBMED:(null);KNAPSACK:(HSMDOSKNXLVXIP-UHFFFAOYSA-N) 137710534774 374.197 742 12.373 731133889736630070 731117964517869970 9958 +1 2 0.047 0.047 -783.070 0.235 0.210 177.212 C42H51NO10 [M + H]+ C42H52NO10+ DXBOULHLCRLQMQ InChI=1S/C42H51NO10/c1-43-23-28-20-38-33(22-37(28)50-4)42(51-15-7-13-44)39(36(53-38)10-6-14-48-2)35-24-52-41-27(19-31(49-3)21-34(41)40(35)47)16-26-18-30(46)11-12-32(26)25-8-5-9-29(45)17-25/h5,8-9,11-12,17-22,35-36,39-40,42-47H,6-7,10,13-16,23-24H2,1-4H3 2'-({4-hydroxy-3-[4-(3-hydroxypropoxy)-6-methoxy-2-(3-methoxypropyl)-7-[(methylamino)methyl]-3,4-dihydro-2H-1-benzopyran-3-yl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl}methyl)-[1,1'-biphenyl]-3,4'-diol CNCC1=CC2=C(C=C1OC)C(C(C(O2)CCCOC)C3COC4=C(C=C(C=C4C3O)OC)CC5=C(C=CC(=C5)O)C6=CC(=CC=C6)O)OCCCO 4.900 162827720;162827721;162827722 COCONUT:(CNP0090858);SUPERNATURAL:(SN0077828);PUBCHEM:(162827720 162827721 162827722) 3145730 730.359 742 12.373 731133907608559517 731117964559813014 9959 +1 1 0.134 0.134 -137.054 1.000 1.000 93.826 C13H12O2 [M + H]+ C13H13O2+ DHKBMMCQVXFEJY InChI=1S/C13H12O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h3-9H,2H2,1H3 E-Artemidin CCC=CC1=CC2=CC=CC=C2C(=O)O1 3.400 21602037;5945155;327386 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0118482);HMDB:(HMDB0030646);SUPERNATURAL:(SN0065808);PUBCHEM:(21602037 5945155 327386);DSSTox:(DTXSID501272560);LOTUS:(Q104980263 Q104398774);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760866378 201.091 742 12.375 731133911773503432 731117964597561754 9960 +1 1 0.137 0.137 -465.537 1.000 0.993 89.600 C43H52N2O7 [M + H]+ C43H53N2O7+ LYRPWVSAVZDOSZ InChI=1S/C43H52N2O7/c1-42(2)51-33-43(52-42,32-47-28-34-16-8-4-9-17-34)40(50-31-37-22-14-7-15-23-37)38(48-29-35-18-10-5-11-19-35)39(49-30-36-20-12-6-13-21-36)41(46)45-26-24-44(3)25-27-45/h4-23,38-40H,24-33H2,1-3H3 (2R,3S,4S)-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one CC1(OCC(O1)(COCC2=CC=CC=C2)C(C(C(C(=O)N3CCN(CC3)C)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C 5.200 126582620;117605096 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(126582620 117605096);DSSTox:(DTXSID701035956) 137506062338 709.385 743 12.380 731134113045570654 731117964673059234 9962 +1 1 0.212 0.212 -275.636 1.000 1.000 92.615 C21H27NO3 [M + Na]+ C21H27NNaO3+ YLJUGWHKJYTPJH InChI=1S/C21H27NO3/c23-21(15-4-3-5-15)22-10-16(12-24-11-14-8-9-14)18-13-25-19-7-2-1-6-17(19)20(18)22/h1-2,6-7,14-16,18,20H,3-5,8-13H2 [(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone C1CC(C1)C(=O)N2CC(C3C2C4=CC=CC=C4OC3)COCC5CC5 2.900 146120592 SUPERNATURAL:(SN0453573);PUBCHEM:(146120592) 1048578 364.189 743 12.381 731133956581253439 731117964715002278 9963 +1 1 0.047 0.047 -367.299 1.000 1.000 126.787 C28H39NO4 [M + H]+ C28H40NO4+ VWVSRQXJHVBOPN InChI=1S/C28H39NO4/c1-21(2)9-7-11-23(5)13-15-25(16-14-24(6)12-8-10-22(3)4)28(30)33-27-19-17-26(18-20-27)29(31)32/h9-10,13-14,17-20,25H,7-8,11-12,15-16H2,1-6H3 (4-Nitrophenyl) 2-(3,7-dimethylocta-2,6-dienyl)-5,9-dimethyldeca-4,8-dienoate CC(=CCCC(=CCC(CC=C(C)CCC=C(C)C)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])C)C 9.100 86739207;54415097 TeroMol:(TKC071348);PUBCHEM:(86739207 54415097) 8388610 454.296 743 12.381 731133980388123054 731117964756945322 9964 +1 1 0.488 0.488 -279.561 1.000 0.580 132.115 C44H50N2O7 [M + H]+ C44H51N2O7+ XZUHMUUYFJTZRT InChI=1S/C44H50N2O7/c1-32(47)45-23-19-43(20-24-45)34-5-12-38(13-6-34)50-27-3-28-51-40-16-9-36(10-17-40)44(21-25-46(26-22-44)33(2)48)37-11-18-42(41(49)31-37)53-30-4-29-52-39-14-7-35(43)8-15-39/h5-18,31,49H,3-4,19-30H2,1-2H3 5,5'-[Trimethylenebis[oxy-p-phenylene(1-acetylpiperidine-4,4-diyl)]]-[2,2'-(trimethylenebisoxy)bisbenzene]-1-ol CC(=O)N1CCC2(CC1)C3=CC=C(C=C3)OCCCOC4=CC=C(C=C4)C5(CCN(CC5)C(=O)C)C6=CC(=C(C=C6)OCCCOC7=CC=C2C=C7)O 7.100 102202540 PUBCHEM:(102202540) 2 719.370 743 12.384 731133938138898561 731117964798888366 9965 +1 1 0.976 0.976 -14.603 1.000 1.000 172.157 C21H27NO3 [M + H]+ C21H28NO3+ PKLGRWSJBLGIBF InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2 Pipernonaline C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3 4.800 9974595;71319353 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030339);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(9974595);SUPERNATURAL:(SN0287816);MESH:(9974595);PUBCHEM:(9974595 71319353);GNPS:(CCMSLIB00000848519);COCONUT:(CNP0342237);CHEBI:(174598);DSSTox:(DTXSID30749379);LOTUS:(Q82698889 Q76414906);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137832173678 342.207 743 12.385 731134193702037289 731117964840831410 9966 +1 1 0.779 0.779 -155.779 1.000 1.000 193.815 C20H33NO2 [M + H]+ C20H34NO2+ GBIGUUMWQWNTMS InChI=1S/C20H33NO2/c1-4-5-11-14-19(22)15-12-9-7-6-8-10-13-16-20(23)21-17-18(2)3/h7-10,12-13,15-16,18-19,22H,4-6,11,14,17H2,1-3H3,(H,21,23) 11-hydroxy-N-(2-methylpropyl)hexadeca-2,4,7,9-tetraenamide CCCCCC(C=CC=CCC=CC=CC(=O)NCC(C)C)O 5.000 38346108;38346114;38346120;38346124;75061232 COCONUT:(CNP0069800);PUBCHEM:(38346108 38346114 38346120 38346124 75061232) 2097154 320.259 743 12.387 731133958720348490 731117964882774454 9967 +1 1 0.160 0.194 -142.527 1.000 1.000 134.929 C16H25NO [M + H]+ C16H26NO+ LNARJATWMIXKCY InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4,6-7,10-13,15H,1,5,8-9,14H2,2-3H3,(H,17,18) N-(2-methylpropyl)dodeca-2,4,8,11-tetraenamide CC(C)CNC(=O)C=CC=CCCC=CCC=C 4.300 85573065 COCONUT:(CNP0217844);SUPERNATURAL:(SN0210019);PUBCHEM:(85573065) 3145730 248.201 743 12.387 731133959303356757 731117964924717498 9968 +1 1 0.117 0.177 -295.364 1.000 0.962 122.205 C22H29NO3 [M + H]+ C22H30NO3+ ITXVWRWWWSDXOY InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h3-4,6,8,10,12-15,18H,5,7,9,11,16-17H2,1-2H3,(H,23,24) 11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,6-trienamide CC(C)CNC(=O)C=CC=CC=CCCCCC1=CC2=C(C=C1)OCO2 5.700 124875718;156602864 COCONUT:(CNP0210769);SUPERNATURAL:(SN0155235);PUBCHEM:(124875718 156602864) 3145730 356.223 743 12.391 731133888004382464 731117964962466238 9969 +1 1 0.270 0.270 -286.734 1.000 1.000 214.073 C22H25NO3 [M + H]+ C22H26NO3+ RWIUNGUJHWADDD InChI=1S/C22H25NO3/c1-16(2)20(17-8-4-3-5-9-17)21(24)23-14-12-22(13-15-23)25-18-10-6-7-11-19(18)26-22/h3-11,16,20H,12-15H2,1-2H3 (2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one CC(C)C(C1=CC=CC=C1)C(=O)N2CCC3(CC2)OC4=CC=CC=C4O3 4.600 132473036 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(132473036) 16777218 352.191 743 12.391 731133932413673546 731117965004409282 9970 +1 1 0.123 0.123 -156.043 0.997 0.795 45.400 C22H25NO3 [M + Na]+ C22H25NNaO3+ BWTJPFZJBYJADI InChI=1S/C22H25NO3/c1-2-14-24-16-18-26-19-17-25-15-13-23-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h1,3-12H,13-19H2 1,1-diphenyl-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]methanimine C#CCOCCOCCOCCN=C(C1=CC=CC=C1)C2=CC=CC=C2 3.000 59775265 PUBCHEM:(59775265) 2 374.173 744 12.394 731133935735562347 731117965042158022 9971 +1 2 0.718 0.718 -299.466 0.152 0.862 192.504 C27H49NO9 [M + H]+ C27H50NO9+ GZAGWMSOFWGRCQ InChI=1S/C27H49NO9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(31)20(28-26(35)19(2)30)18-36-27-25(34)24(33)23(32)22(17-29)37-27/h8-9,15-16,19-25,27,29-34H,3-7,10-14,17-18H2,1-2H3,(H,28,35) (2R)-2-hydroxy-N-[(2S,3R,4E,11E)-3-hydroxy-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,11-dien-2-yl]propanamide CCCCCCC=CCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(C)O)O 2.800 70838323 PUBCHEM:(70838323) 2 532.349 744 12.397 731133942962348217 731117965084101066 9972 +1 1 0.757 0.757 -132.490 1.000 1.000 204.763 C21H36O4 [M + H]+ C21H37O4+ GGJRAQULURVTAJ InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3 2,3-dihydroxypropyl octadeca-9,12,15-trienoate CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O 5.274 124511007;9884879;53480979;5317746;5367328;124305059;124306178;162858161;5872092;92477703;92477704;71728430;86742 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0011570 HMDB0252853);MiMeDB:(MMDBc0000794);BloodExposome:(86742 5367328);SUPERNATURAL:(SN0105025);FooDB:(FDB028283);PUBCHEM:(124511007 9884879 53480979 5317746 5367328 124305059 124306178 162858161 5872092 92477703 92477704 71728430 86742);COCONUT:(CNP0121104);NORMAN:(NS00013704);CHEBI:(75576 75577 75575 75610);DSSTox:(DTXSID001018171 DTXSID701173796 DTXSID70864838);LOTUS:(Q27145404);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139375935594 353.269 744 12.398 731133893721218905 731117965126044110 9973 +1 3 0.071 0.071 -416.098 0.022 0.039 68.063 C33H43NO9 [M + Na]+ C33H43NNaO9+ OSEQXWIIKWMXMK InChI=1S/C33H43NO9/c1-17(35)43-32-14-22(39-4)20-13-21(24(32)26(20)42-30(36)18-7-9-19(38-3)10-8-18)33-23(40-5)11-12-31(16-37-2)15-34-29(33)25(32)27(41-6)28(31)33/h7-10,15,20-29H,11-14,16H2,1-6H3 8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate CC(=O)OC12CC(C3CC(C1C3OC(=O)C4=CC=C(C=C4)OC)C56C(CCC7(C5C(C2C6N=C7)OC)COC)OC)OC 1.900 163085076;101845705 COCONUT:(CNP0396270);SUPERNATURAL:(SN0273870);PUBCHEM:(163085076 101845705);LOTUS:(Q105198838) 271581186 620.282 744 12.399 731134075435246481 731117965163792850 9974 +1 1 0.191 0.191 -343.606 1.000 1.000 97.034 C29H38N2O6 [M + H]+ C29H39N2O6+ SPSPELDTZLNZGY InChI=1S/C29H38N2O6/c1-7-9-16-37-22-12-11-21(17-19(22)3)27(32)25-26(31(15-14-30(4)5)29(34)28(25)33)20-10-13-23(36-8-2)24(18-20)35-6/h10-13,17-18,26,32H,7-9,14-16H2,1-6H3 (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione CCCCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CC(=C(C=C3)OCC)OC)O)C 4.900 4410747;6103131;6103132;5791821;40909651;40910061;3318326;98374942;98374943 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4410747 6103131 6103132 5791821 40909651 40910061 3318326 98374942 98374943) 67108866 511.281 744 12.405 731133953175478546 731117965201541590 9975 +1 1 0.296 0.689 -96.258 1.000 1.000 159.400 C21H24O4 [M + H]+ C21H25O4+ ITFKWUHXYCXXFF InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3 Acuminatin CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC 4.700 5315037;53934174;162901886;6441048;6442251;71763018;162485;177897 COCONUT:(CNP0170051);CHEBI:(132649);SUPERNATURAL:(SN0154687);MESH:(6441048);PUBCHEM:(5315037 53934174 162901886 6441048 6442251 71763018 162485 177897);DSSTox:(DTXSID201317357);LOTUS:(Q105120013 Q105120015 Q27281398 Q105120014);PUBMED:(null);KNAPSACK:(ITFKWUHXYCXXFF-UHFFFAOYSA-N) 137710534774 341.175 744 12.405 731133897416400763 731117965243484634 9976 +1 1 0.535 0.535 -183.984 1.000 0.122 61.688 C23H28O6 [M + Na]+ C23H28NaO6+ PYVVKTYHVHGNMI InChI=1S/C23H28O6/c1-7-8-17-9-11-20(21(13-17)26-5)28-15(2)23(29-16(3)24)18-10-12-19(25-4)22(14-18)27-6/h7-15,23H,1-6H3 Ligraminol C CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C=C2)OC)OC)OC(=O)C)OC 4.700 124651930;163190462;162899417;162899418;76372599;56599265 COCONUT:(CNP0167247);CHEBI:(69665);SUPERNATURAL:(SN0298834);PUBCHEM:(124651930 163190462 162899417 162899418 76372599 56599265);LOTUS:(Q105216814 Q105216816 Q105216815 Q27138006);PUBMED:(null) 271581282 423.179 744 12.405 731133942744244399 731117965285427678 9977 +1 1 0.977 0.977 -25.338 1.000 1.000 154.765 C20H29NO2 [M + H]+ C20H30NO2+ VVRNYAJXAUQHEN InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-11-20(23)21-17-16-18-12-14-19(22)15-13-18/h8-15,22H,2-7,16-17H2,1H3,(H,21,23) Dodeca-2E,4E-Dienoic Acid Tyramide CCCCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O 5.700 75110944;45359729 COCONUT:(CNP0231144);CHEBI:(183416);LIPIDMAPS:(LMFA08020370);SUPERNATURAL:(SN0401380);PUBCHEM:(75110944 45359729);LOTUS:(Q105297819 Q105297818);GNPS:(CCMSLIB00000846683) 2419068962 316.228 745 12.409 731133955956302132 731117965327370722 9978 +1 1 0.014 0.014 -414.056 1.000 0.992 144.886 C27H31NO6 [M + H]+ C27H32NO6+ LSBKWPNBDMCFPA InChI=1S/C27H31NO6/c1-15(2)32-10-11-33-26(31)22-16(3)28-19-12-27(4,5)13-20(29)24(19)23(22)18-14-34-21-9-7-6-8-17(21)25(18)30/h6-9,14-15,23,28H,10-13H2,1-5H3 2-isopropoxyethyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=COC4=CC=CC=C4C3=O)C(=O)OCCOC(C)C 3.600 40446466;40446467;2873951 SUPERNATURAL:(SN0213875);PUBCHEM:(40446466 40446467 2873951) 1048578 466.223 745 12.410 731134031885787885 731117965369313766 9979 +1 1 0.707 0.707 -80.361 1.000 1.000 171.130 C22H35NO [M + H]+ C22H36NO+ BUFHXSXUDSRSHZ InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,9-trien-12-ynamide CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C 6.900 163000002 COCONUT:(CNP0273658);SUPERNATURAL:(SN0035586);PUBCHEM:(163000002);LOTUS:(Q104946063 Q104946062) 271581186 330.280 745 12.412 731133944954642640 731117965411256810 9980 +1 1 0.990 0.990 -13.675 1.000 0.998 59.688 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 745 12.412 731133902298570630 731117965449005550 9981 +1 1 0.273 0.273 -345.525 1.000 1.000 161.291 C28H41NO4 [M + H]+ C28H42NO4+ ZEUFFCDZMMBNBG InChI=1S/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33) 15-Hete-DA CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O)O 6.100 53477517 BloodExposome:(53477517);CHEBI:(188286);LIPIDMAPS:(LMFA08020151);PUBCHEM:(53477517) 2151677986 456.311 745 12.414 731133970636366221 731117965490948594 9982 +1 1 -Infinity -Infinity -316.712 1.000 0.997 125.394 C12H29N5O7 [M + H]+ C12H30N5O7+ YHKXDYNOSXFUIK InChI=1S/C12H29N5O7/c13-7-3-1-6-11(14)12(18)15-8-4-2-5-10(24-17(21)22)9-23-16(19)20/h10-11,19-22H,1-9,13-14H2,(H,15,18) 2,6-diamino-N-[5,6-bis[(dihydroxyamino)oxy]hexyl]hexanamide C(CCN)CC(C(=O)NCCCCC(CON(O)O)ON(O)O)N -1.900 89081134 PUBCHEM:(89081134) 2 356.213 745 12.414 731133963233419638 731117965528697334 9983 +1 1 0.990 0.990 -17.042 1.000 1.000 207.674 C21H25NO3 [M + H]+ C21H26NO3+ KAYVDASZRFLFRZ InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2 Dehydropipernonaline C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.300 16098225;6439947;147128 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040811);BloodExposome:(6439947);SUPERNATURAL:(SN0180668);MESH:(6439947);FooDB:(FDB020627);PUBCHEM:(16098225 6439947 147128);COCONUT:(CNP0192928);CHEBI:(174566);DSSTox:(DTXSID401315333);LOTUS:(Q76386734 Q105138044 Q105138045);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KAYVDASZRFLFRZ-UHFFFAOYSA-N) 138301931646 340.191 745 12.416 731134061606626134 731117965566446074 9984 +1 1 0.025 0.025 -486.659 1.000 1.000 129.822 C24H35NO4 [M + H]+ C24H36NO4+ UGPBLILQWXSKHO InChI=1S/C24H35NO4/c1-5-25-11-22(4)7-6-19(29-13(3)26)24-17(22)8-15(20(24)25)23-10-14(12(2)21(23)28)16(27)9-18(23)24/h14-21,27-28H,2,5-11H2,1,3-4H3 11-ethyl-4,7-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1��,⁸.0¹,¹⁰.0²,⁸.0¹³,¹⁷]nonadecan-16-yl acetate CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)OC(=O)C)C 1.800 21595071;102585907;163189326;22829486;162934138;10476180;73810622 COCONUT:(CNP0204193);TeroMol:(TKC206968 TKC175611);BloodExposome:(102585907);SUPERNATURAL:(SN0369892);PUBCHEM:(21595071 102585907 163189326 22829486 162934138 10476180 73810622);LOTUS:(Q105272488);PUBMED:(null) 284164162 402.265 745 12.416 731134091138720730 731117965604194814 9985 +1 1 0.053 0.053 -119.033 1.000 1.000 294.261 C15H24O3 [M + H]+ C15H25O3+ QLIJDZRMCHOSHG InChI=1S/C15H24O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h8,10,13H,5-7,9H2,1-4H3,(H,17,18) Pestabacillin B CC1=CC(=O)CC(C1CCC(C)CC(=O)O)(C)C 2.800 132496984 COCONUT:(CNP0104277);SUPERNATURAL:(SN0308603);PUBCHEM:(132496984) 3145730 253.180 745 12.419 731133906941665169 731117965654526466 9986 +1 1 0.086 0.086 -235.363 1.000 1.000 78.344 C32H38N2O4 [M + H]+ C32H39N2O4+ WSTFKCLFWKTGTB InChI=1S/C32H38N2O4/c1-2-31(26-6-4-3-5-7-26)32(27-8-12-29(13-9-27)37-24-33-16-20-35-21-17-33)28-10-14-30(15-11-28)38-25-34-18-22-36-23-19-34/h3-15H,2,16-25H2,1H3 4-[[4-[1-[4-(Morpholin-4-ylmethoxy)phenyl]-2-phenylbut-1-enyl]phenoxy]methyl]morpholine CCC(=C(C1=CC=C(C=C1)OCN2CCOCC2)C3=CC=C(C=C3)OCN4CCOCC4)C5=CC=CC=C5 6.600 24753964 PUBCHEM:(24753964) 2 515.291 745 12.419 731133981713523129 731117965688080902 9987 +1 1 0.062 0.062 -544.799 1.000 1.000 179.071 C38H47N3O6 [M + H]+ C38H48N3O6+ ARSNRURQHQHQLH InChI=1S/C38H47N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7-8,10,12-15,18,20,23,25-26,34,36,40-42,45-46H,2-3,5-6,9,11,16-17,19,21-22,39H2,1H3 COC1=CC(=CC(=C1O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)CCC(=O)C(C(=O)CC5CC6CCCCC6C=C5)O 4.400 163118519;163118520 COCONUT:(CNP0438084);SUPERNATURAL:(SN0013589);PUBCHEM:(163118519 163118520) 3145730 642.355 745 12.422 731133937467809910 731117965750995466 9988 +1 1 0.057 0.057 -459.882 1.000 0.001 53.196 C35H50N2O9 [M + H]+ C35H51N2O9+ LWKRHGYIPYNGBA InChI=1S/C35H50N2O9/c1-7-37-16-32(17-45-30(39)19-10-8-9-11-22(19)36)13-12-24(43-5)34-21-14-20-23(42-4)15-33(40,25(21)26(20)46-29(38)18(2)3)35(41,31(34)37)28(44-6)27(32)34/h8-11,18,20-21,23-28,31,40-41H,7,12-17,36H2,1-6H3 Trifoliolasine A CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C(C)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N 2.600 101341023;85434696;12112820 COCONUT:(CNP0193361);TeroMol:(TKC173889);SUPERNATURAL:(SN0217260);MESH:(101341023);PUBCHEM:(101341023 85434696 12112820);LOTUS:(Q105158367);PUBMED:(null);KNAPSACK:(LWKRHGYIPYNGBA-UHFFFAOYSA-N) 279969878 643.358 745 12.423 731133909835734969 731117965792938510 9989 +1 1 0.198 0.198 -150.648 1.000 1.000 110.175 C24H45NO [M + H]+ C24H46NO+ LMZPUHBJSQVRHE InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h18-21,23H,4-17,22H2,1-3H3,(H,25,26) N-(2-methylpropyl)icosa-2,4-dienamide CCCCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C 9.800 6441067;162757 COCONUT:(CNP0143591);SUPERNATURAL:(SN0209972);MESH:(6441067);PUBCHEM:(6441067 162757);LOTUS:(Q105154215 Q105154214);PUBMED:(null) 271581254 364.358 745 12.425 731133982074233284 731117965843270162 9990 +1 1 0.018 0.018 -485.131 1.000 1.000 138.603 C34H42N2O4 [M + H]+ C34H43N2O4+ PRNTZDBJAWWXBB InChI=1S/C34H42N2O4/c1-3-5-8-26-34-15-11-21(24(30(34)32(38)40-26)17-20-12-16-36-27(35)18-20)22-9-10-23-25(39-31(37)28(23)29(22)34)19-33(4-2)13-6-7-14-33/h8,12,18-19,21-22,29,36H,3-7,9-11,13-17,35H2,1-2H3 CCCC=C1C23CCC(C4C2C5=C(CC4)C(=CC6(CCCC6)CC)OC5=O)C(=C3C(=O)O1)CC7=CCNC(=C7)N 6.500 163157515;163157516 COCONUT:(CNP0462466);SUPERNATURAL:(SN0293304);PUBCHEM:(163157515 163157516) 3145730 543.323 745 12.425 731134173678429715 731117965906184726 9991 +1 1 0.011 0.011 -157.383 1.000 0.986 80.194 C20H46N4 [M + Na]+ C20H46N4Na+ NCWHNSFDNIOFHP InChI=1S/C20H46N4/c1-3-5-6-14-22-16-9-10-18-24-20-12-11-19-23-17-8-7-15-21-13-4-2/h21-24H,3-20H2,1-2H3 N'-[4-[4-(pentylamino)butylamino]butyl]-N-propylbutane-1,4-diamine CCCCCNCCCCNCCCCNCCCCNCCC 3.300 20600613 PUBCHEM:(20600613) 2 365.361 746 12.426 731133910460686276 731117965948127770 9992 +1 1 0.194 0.205 -74.035 1.000 1.000 198.076 C15H24O [M - H2O + H]+ C15H23+ VMTKSTKUXUTCLL InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,16H,7-11H2,2-5H3 CC1=C(C(CCC1)(C)C)CCC(C)(C#C)O 3.100 1551451;1755742;223682 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247843);BloodExposome:(1551451);PUBCHEM:(1551451 1755742 223682);DSSTox:(DTXSID20279175);PUBMED:(null) 137459925066 203.180 746 12.426 731133908178984881 731117966006848030 9993 +1 1 0.479 0.479 -221.875 1.000 1.000 125.709 C33H38N2O6 [M + H]+ C33H39N2O6+ CFMGHURNJYGOCF InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2 1-[4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 5.200 73100953;11786264 COCONUT:(CNP0422168);SUPERNATURAL:(SN0044337);PUBCHEM:(73100953 11786264);LOTUS:(Q104956733 Q104956731) 271581186 559.281 746 12.427 731134000046826048 731117966052985378 9994 +1 1 0.026 0.026 -338.583 1.000 1.000 67.684 C36H38N2O6 [M + H]+ C36H39N2O6+ LFFQVHXIFJLJSP InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3 Aromoline CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC 6.000 5320261;162920198;3246346;122728;362574 COCONUT:(CNP0189606);NORMAN:(NS00094121);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0203850);MESH:(362574);PUBCHEM:(5320261 162920198 3246346 122728 362574);DSSTox:(DTXSID30966226);LOTUS:(Q76085489 Q82948602 Q104888176);PUBMED:(null);KNAPSACK:(LFFQVHXIFJLJSP-UHFFFAOYSA-N) 137777905750 595.282 746 12.429 731133918903820266 731117966094928422 9995 +1 1 0.082 0.082 -348.029 1.000 1.000 33.010 C33H38N2O6 [M + Na]+ C33H38N2NaO6+ LQEHCKYYIXQEBM InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38) (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid CCCOC1=CC=C(C=C1)C2C(C(CN2CC(=O)NC3=C(C=CC=C3CC)CC)C4=CC5=C(C=C4)OCO5)C(=O)O 3.700 21971337;23294714;5310991;101933292;155097996;68864020 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0260257);BloodExposome:(5310991);MESH:(5310991);PUBCHEM:(21971337 23294714 5310991 101933292 155097996 68864020);DSSTox:(DTXSID701102953);PUBMED:(null) 137459925070 581.263 746 12.429 731133916135579604 731117966132677162 9996 +1 1 0.109 0.122 -276.850 1.000 0.862 46.934 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.279 746 12.431 731133916567592927 731117966174620206 9997 +1 1 0.735 0.890 -62.786 1.000 1.000 160.129 C20H27NO3 [M + H]+ C20H28NO3+ KXYVTCVLCVPQKR InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22) Pipercallosine CC(C)CNC(=O)C=CC=CCCCCC1=CC2=C(C=C1)OCO2 5.100 5372201;585533 COCONUT:(CNP0283579);CHEBI:(69685);SUPERNATURAL:(SN0198449);PUBCHEM:(5372201 585533);LOTUS:(Q27138026 Q105147599);PUBMED:(null);KNAPSACK:(KXYVTCVLCVPQKR-UHFFFAOYSA-N) 271581298 330.207 746 12.432 731133928034820148 731117966216563250 9998 +1 1 -Infinity -Infinity -487.311 1.000 0.999 119.043 C17H28N3O5 [M + H]+ C17H29N3O5+ ULPGCQBVEJPDDF InChI=1S/C17H28N3O5/c1-15(2,3)25-14(23)18-19-9-11-10(8-12(19)13(21)22)16(4,5)20(24)17(11,6)7/h12H,8-9H2,1-7H3,(H,18,23)(H,21,22) [1,1,3,3-Tetramethyl-2,3,4,5,6,7-hexahydro-5-(tert-butoxycarbonylamino)-6-carboxy-1H-pyrrolo[3,4-c]pyridine-2-yloxy]radical CC1(C2=C(CN(C(C2)C(=O)O)NC(=O)OC(C)(C)C)C(N1[O])(C)C)C -1.000 101265222 PUBCHEM:(101265222) 2 355.210 746 12.432 731133961199182186 731117966254311990 9999 +1 1 0.124 0.124 -197.950 1.000 1.000 58.900 C22H27NO3 [M + Na]+ C22H27NNaO3+ YFKWFDPMBAAZBE InChI=1S/C22H27NO3/c1-5-17-6-8-19(9-7-17)22(15(2)3)23-21(25)14-26-20-12-10-18(11-13-20)16(4)24/h6-13,15,22H,5,14H2,1-4H3,(H,23,25) 2-(4-acetylphenoxy)-N-[1-(4-ethylphenyl)-2-methylpropyl]acetamide CCC1=CC=C(C=C1)C(C(C)C)NC(=O)COC2=CC=C(C=C2)C(=O)C 4.600 46420398;8225151 COCONUT:(CNP0345370);SUPERNATURAL:(SN0448932);PUBCHEM:(46420398 8225151) 3145730 376.189 746 12.434 731133919272919032 731117966292060730 10000 +1 1 0.383 0.383 -244.285 1.000 1.000 78.412 C24H34N2O3 [M + H]+ C24H35N2O3+ ZHRGKDDDZCFYDL InChI=1S/C24H34N2O3/c27-24-13-20-8-10-25(14-18-4-2-1-3-5-18)16-21(20)9-11-26(24)15-19-6-7-22-23(12-19)29-17-28-22/h6-7,12,18,20-21H,1-5,8-11,13-17H2 C1CCC(CC1)CN2CCC3CC(=O)N(CCC3C2)CC4=CC5=C(C=C4)OCO5 4.100 163181562;74505929;26742831 COCONUT:(CNP0477627);SUPERNATURAL:(SN0470657);PUBCHEM:(163181562 74505929 26742831) 3145730 399.265 746 12.441 731133953506828573 731117966329809470 10001 +1 1 0.040 0.040 -777.606 1.000 1.000 94.408 C44H54N2O6 [M + H]+ C44H55N2O6+ UPPHTABKIBHRHM InChI=1S/C44H54N2O6/c1-52-41-25-33-15-17-39(48)44(51)43(50)38-24-35(34(27-47)13-12-28-8-4-2-5-9-28)22-30(20-29-18-19-46-42(45)23-29)21-32(38)14-16-36(37(33)26-40(41)49)31-10-6-3-7-11-31/h3,6-7,10-11,18-19,23,25-26,28,30,32,34-36,38,44,47,49,51H,2,4-5,8-9,12-13,15,17,20-22,24,27H2,1H3,(H2,45,46) 20-[(2-aminopyridin-4-yl)methyl]-18-(4-cyclohexyl-1-hydroxybutan-2-yl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.0⁵,¹⁰]henicosa-5(10),6,8-trien-2-yne-13,15-dione COC1=C(C=C2C(C#CC3CC(CC(CC3C(=O)C(C(=O)CCC2=C1)O)C(CCC4CCCCC4)CO)CC5=CC(=NC=C5)N)C6=CC=CC=C6)O 8.400 163026416;163026417 COCONUT:(CNP0304124);SUPERNATURAL:(SN0376731);PUBCHEM:(163026416 163026417) 3145730 707.406 746 12.441 731133966458839426 731117966367558210 10002 +1 1 0.856 0.906 -47.914 1.000 0.981 203.337 C22H26O6 [M + H]+ C22H27O6+ WHNJCTMEGTVMBR InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(23-3)22(25-5)19(10-15)24-4)28-20(12)14-6-7-16-17(8-14)27-11-26-16/h6-10,12-13,20-21H,11H2,1-5H3 5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 4.200 154809472;77106968;102445801;162900930;138108114 COCONUT:(CNP0168971);SUPERNATURAL:(SN0410471);PUBCHEM:(154809472 77106968 102445801 162900930 138108114);LOTUS:(Q105305444) 271581186 387.181 747 12.443 731133987904315858 731117966447249994 10004 +1 1 0.967 0.967 -149.467 1.000 1.000 75.058 C38H42N2O6 [M + H]+ C38H43N2O6+ DJVLRJCLHYIIKH InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2 1-{2,3-bis[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 6.300 163022556;163022557;163187974 COCONUT:(CNP0299365);SUPERNATURAL:(SN0067672);PUBCHEM:(163022556 163022557 163187974);LOTUS:(Q104982839) 271581186 623.312 747 12.444 731133921613340682 731117966543718994 10006 +1 1 0.758 0.758 -69.964 1.000 1.000 158.823 C22H27NO3 [M + H]+ C22H28NO3+ NYSPLUVUHIKYHV InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2 1-[(2E,4E,10E)-10-(3,4-Methylenedioxyphenyl)-2,4,10-Undecatrienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.100 50994145;75597680 COCONUT:(CNP0085239);CHEBI:(70089);SUPERNATURAL:(SN0258788);PUBCHEM:(50994145 75597680);PUBMED:(null) 3145826 354.207 747 12.445 731133996284535310 731117966602439254 10007 +1 1 0.839 0.839 -56.656 1.000 1.000 224.557 C21H24O5 [M + H]+ C21H25O5+ HSMDOSKNXLVXIP InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3 Calopiptin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 4.300 9548905;9548906;163187712;134715084;94828221;10428345;10450921;45268387;26113494;26113495;188429;12302263;12302264;12302265;12302266;12302267 COCONUT:(CNP0173484);CHEBI:(65937 65938);SUPERNATURAL:(SN0134200);MESH:(9548905 10450921);PUBCHEM:(9548905 9548906 163187712 134715084 94828221 10428345 10450921 45268387 26113494 26113495 188429 12302263 12302264 12302265 12302266 12302267);DSSTox:(DTXSID60977527);LOTUS:(Q104400215 Q105033116 Q105033114 Q105033112 Q105033117 Q105033111 Q82962717 Q27134438 Q105033109 Q105033113 Q104396372 Q105033107 Q105033108 Q104399510 Q27134436);PUBMED:(null);KNAPSACK:(HSMDOSKNXLVXIP-UHFFFAOYSA-N) 137710534774 357.170 747 12.445 731133927636361257 731117966677936734 10009 +1 1 0.031 0.031 -175.743 1.000 0.500 83.337 C13H16O4 [M - H2O + H]+ C13H15O3+ PNQZBGJMILYPLO InChI=1S/C13H16O4/c1-2-13(16-9-11-5-3-7-14-11)17-10-12-6-4-8-15-12/h3-8,13H,2,9-10H2,1H3 2,2'-[Propylidenebis(oxymethylene)]bisfuran CCC(OCC1=CC=CO1)OCC2=CC=CO2 2.200 44153996 NORMAN:(NS00066550);PUBCHEM:(44153996);DSSTox:(DTXSID70915773) 137439215618 219.102 747 12.445 731133998624956965 731117966644382298 10008 +1 1 0.071 0.071 -135.751 1.000 1.000 75.511 C13H12O2 [M + H]+ C13H13O2+ MQCPOLNSJCWPGT InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2 2-[(2-hydroxyphenyl)methyl]phenol C1=CC=C(C(=C1)CC2=CC=CC=C2O)O 3.100 152752774;123711053;75575 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0221518);NORMAN:(NS00010221);HMDB:(HMDB0245357);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(75575);CHEBI:(34207);KEGG:(C14747);MESH:(75575);PUBCHEM:(152752774 123711053 75575);DSSTox:(DTXSID4022446);PUBMED:(null) 137529393518 201.091 747 12.446 731133924771651605 731117966719879778 10010 +1 1 0.343 0.632 -134.383 1.000 1.000 118.343 C14H16O2 [M + H]+ C14H17O2+ LTRANDSQVZFZDG InChI=1S/C14H16O2/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-8,10,15H,9H2,1-2H3 2-(6-methoxynaphthalen-2-yl)propan-1-ol CC(CO)C1=CC2=C(C=C1)C=C(C=C2)OC 3.089 9859222;3032818;33341 COCONUT:(CNP0272740);METACYC:(CPD-25068);CHEBI:(61022);PUBCHEM:(9859222 3032818 33341);DSSTox:(DTXSID1045904);PUBMED:(null) 137441052770 217.123 747 12.446 731133925962833952 731117966757628518 10011 +1 1 0.333 0.333 -117.784 1.000 1.000 96.528 C21H24O5 [M - H2O + H]+ C21H23O4+ HSMDOSKNXLVXIP InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3 Calopiptin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 4.300 9548905;9548906;163187712;134715084;94828221;10428345;10450921;45268387;26113494;26113495;188429;12302263;12302264;12302265;12302266;12302267 COCONUT:(CNP0173484);CHEBI:(65937 65938);SUPERNATURAL:(SN0134200);MESH:(9548905 10450921);PUBCHEM:(9548905 9548906 163187712 134715084 94828221 10428345 10450921 45268387 26113494 26113495 188429 12302263 12302264 12302265 12302266 12302267);DSSTox:(DTXSID60977527);LOTUS:(Q104400215 Q105033116 Q105033114 Q105033112 Q105033117 Q105033111 Q82962717 Q27134438 Q105033109 Q105033113 Q104396372 Q105033107 Q105033108 Q104399510 Q27134436);PUBMED:(null);KNAPSACK:(HSMDOSKNXLVXIP-UHFFFAOYSA-N) 137710534774 339.160 747 12.446 731133929939034175 731117966799571562 10012 +1 1 -Infinity -Infinity -321.273 1.000 0.283 105.108 C26H40FN7O8 [M + H]+ C26H41FN7O8+ CONGRLAPNYPQKH InChI=1S/C26H40FN7O8/c27-18-12-30-11-17(18)13-34(23(24(28)29)16-3-7-40-8-4-16)26(39)32-14-19(35)20(15-32)42-25(38)31-5-9-41-10-6-33-21(36)1-2-22(33)37/h1-2,16-20,23,30,35H,3-15H2,(H3,28,29)(H,31,38) [1-[[2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate C1COCCC1C(C(=N)N)N(CC2CNCC2F)C(=O)N3CC(C(C3)OC(=O)NCCOCCN4C(=O)C=CC4=O)O -2.500 144716627;123716730 PUBCHEM:(144716627 123716730) 2 598.300 747 12.447 731134092812248051 731117966879263346 10014 +1 1 0.050 0.050 -279.145 1.000 0.001 26.432 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ WMLUIAYRBBKAJC InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)42-4)18-30-36-26(14-16-40(30,2)3)21-35(44-6)37(41)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+1 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)OC)OC 6.100 14753648;14753650;5319655 SUPERNATURAL:(SN0414251);PUBCHEM:(14753648 14753650 5319655);LOTUS:(Q105308660) 269484034 645.294 747 12.449 731133945361490138 731117967042841206 10015 +1 1 0.998 0.998 -20.145 1.000 0.999 118.238 C19H21NO3 [M + H]+ C19H22NO3+ DLKOUKNODPCIHZ InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.829 101878852;10244953;91274708 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0136210);HMDB:(HMDB0034371);CHEBI:(193552);SUPERNATURAL:(SN0068898);FooDB:(FDB012745);PUBCHEM:(101878852 10244953 91274708);DSSTox:(DTXSID801318315);LOTUS:(Q104984412 Q76415328 Q114780500);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 312.160 747 12.449 731133951296430328 731117967084784250 10016 +1 1 0.018 0.018 -329.969 1.000 0.781 39.726 C37H40N2O6 [M + Na]+ C37H40N2NaO6+ IIQSJHUEZBTSAT InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 Limacine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 6.100 163130208;163130209;163130210;5317313;5458555;7656034;73481;100257;321937;11902300;11911288 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208359 CNP0445387 CNP0449732);HMDB:(HMDB0242612);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(100257 5458555 73481 321937 7656034);CHEBI:(132893);SUPERNATURAL:(SN0146669);MESH:(73481 100257 321937 5458555 7656034);PUBCHEM:(163130208 163130209 163130210 5317313 5458555 7656034 73481 100257 321937 11902300 11911288);DSSTox:(DTXSID40893498 DTXSID90955479);LOTUS:(Q72478063 Q15410976 Q104402141 Q104403741 Q104390670);PUBMED:(null);KNAPSACK:(IIQSJHUEZBTSAT-UHFFFAOYSA-N) 137798615166 631.279 747 12.450 731133941351735459 731117967122532990 10017 +1 1 0.193 0.193 -234.403 1.000 0.333 199.325 C17H27NO [M - H2O + H]+ C17H26N+ WLDVYOJSTZKTLY InChI=1S/C17H27NO/c1-14(2)7-6-10-17(5,18-13-19)16(4)11-8-15(3)9-12-16/h7-8H,6,9-12H2,1-5H3 CC1=CCC(CC1)(C)C(C)(CCC=C(C)C)N=C=O 5.600 163114918;163114919 COCONUT:(CNP0435380);SUPERNATURAL:(SN0413245);PUBCHEM:(163114918 163114919) 3145730 244.206 747 12.451 731133999941968437 731117967164476034 10018 +1 1 0.037 0.037 -491.879 1.000 0.934 68.078 C23H31NO5 [M + H]+ C23H32NO5+ KXOHUCVGAGGFNH InChI=1S/C23H31NO5/c1-13(2)24-22(25)27-11-23-10-26-21(20(16(23)5)14(3)8-15(23)4)17-6-7-18-19(9-17)29-12-28-18/h6-9,13,15-16,20-21H,10-12H2,1-5H3,(H,24,25) [4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-(propan-2-yl)carbamate CC1C=C(C2C(C1(COC2C3=CC4=C(C=C3)OCO4)COC(=O)NC(C)C)C)C 3.800 16395492;23792694;7075616;7075619;98656654;98656655;18397721;98134004;98134005;3791154;11872361;11872362 COCONUT:(CNP0362135);SUPERNATURAL:(SN0198134);PUBCHEM:(16395492 23792694 7075616 7075619 98656654 98656655 18397721 98134004 98134005 3791154 11872361 11872362) 3145730 402.228 747 12.451 731133946217128164 731117967202224774 10019 +1 1 0.207 0.207 -221.014 1.000 0.500 165.241 C17H27NO [M + H]+ C17H28NO+ WLDVYOJSTZKTLY InChI=1S/C17H27NO/c1-14(2)7-6-10-17(5,18-13-19)16(4)11-8-15(3)9-12-16/h7-8H,6,9-12H2,1-5H3 CC1=CCC(CC1)(C)C(C)(CCC=C(C)C)N=C=O 5.600 163114918;163114919 COCONUT:(CNP0435380);SUPERNATURAL:(SN0413245);PUBCHEM:(163114918 163114919) 3145730 262.217 747 12.452 731133948020678895 731117967319665298 10022 +1 1 0.081 0.081 -543.061 1.000 0.987 125.531 C44H52N2O7 [M + H]+ C44H53N2O7+ NGOQNNYTPFAPES InChI=1S/C44H52N2O7/c1-45-23-29-16-31-9-6-12-43-14-13-42(52)22-32(48)18-33(34-20-40(53-2)39(51)17-30(34)25-47)27(15-26-7-4-3-5-8-26)10-11-28(24-46-43)41(42)44(31,43)36-21-38(50)37(49)19-35(29)36/h3-5,7-8,17,19-21,27-29,31,33,41,45-47,49-52H,6,9,12-16,18,22-25H2,1-2H3 21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-7-[(methylamino)methyl]-26-azahexacyclo[14.10.2.0¹,¹⁴.0⁵,¹⁴.0⁸,¹³.0¹⁵,²⁴]octacosa-8(13),9,11-trien-22-yn-18-one CNCC1CC2CCCC34C2(C5C(CN3)C#CC(C(CC(=O)CC5(CC4)O)C6=CC(=C(C=C6CO)O)OC)CC7=CC=CC=C7)C8=CC(=C(C=C18)O)O 3.900 162828724;162828725;162828726 COCONUT:(CNP0091635);SUPERNATURAL:(SN0244961);PUBCHEM:(162828724 162828725 162828726) 3145730 721.385 747 12.454 731134000336233036 731117967361608342 10023 +1 1 0.907 0.907 -56.001 1.000 1.000 183.095 C15H25NO [M + H]+ C15H26NO+ ZPSGREUUQGTKDE InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3 Neopellitorine B CCCCCC=CC=CC(=O)N1CCCCC1 4.100 21634287;11118018;73816694 COCONUT:(CNP0218603);SUPERNATURAL:(SN0476928);PUBCHEM:(21634287 11118018 73816694);LOTUS:(Q105381159 Q105381161 Q105381157 Q105381158);PUBMED:(null);KNAPSACK:(ZPSGREUUQGTKDE-UHFFFAOYSA-N) 271581266 236.201 747 12.455 731133952395337997 731117967407745690 10024 +1 1 0.283 0.283 -81.572 1.000 1.000 80.551 C15H22O [M + H]+ C15H23O+ OJEFBZMKKJTKKK InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3 2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,5-dien-4-one CC1=CCC(CC1)C(=CC(=O)C=C(C)C)C 4.100 163026418;6365122;3013901;12299866;12299867;12299868;57335475 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0304126);NORMAN:(NS00042976);HMDB:(HMDB0036201);TeroMol:(TKC190523 TKC090398 TKC042755);SUPERNATURAL:(SN0266869);FooDB:(FDB015058);PUBCHEM:(163026418 6365122 3013901 12299866 12299867 12299868 57335475);DSSTox:(DTXSID201189126);LOTUS:(Q104249746 Q105193030 Q105193029);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(OJEFBZMKKJTKKK-UHFFFAOYSA-N) 138306388058 219.175 747 12.456 731133959903142234 731117967491631778 10026 +1 1 0.213 0.213 -250.338 1.000 1.000 127.972 C25H33NO4 [M + H]+ C25H34NO4+ BDVUGVFUGNOQCZ InChI=1S/C25H33NO4/c1-15-11-12-20(29-15)23-21(24(28)30-17-9-7-5-6-8-10-17)16(2)26-18-13-25(3,4)14-19(27)22(18)23/h11-12,17,22-23H,5-10,13-14H2,1-4H3 cycloheptyl (4R)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate CC1=CC=C(O1)C2C3C(=NC(=C2C(=O)OC4CCCCCC4)C)CC(CC3=O)(C)C 4.600 7113574;7113575 PUBCHEM:(7113574 7113575) 2 412.249 747 12.456 731133976353202595 731117967567129254 10027 +1 1 0.336 0.336 -209.240 1.000 1.000 158.119 C34H40N2O6 [M + H]+ C34H41N2O6+ RUHWSOMSOZCJEE InChI=1S/C34H40N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)32(34(38)36-17-5-2-6-18-36)26(27)10-7-23-8-13-28-30(19-23)41-21-39-28/h8-9,11-14,19-20,25-27,32H,1-7,10,15-18,21-22H2 1-[4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(piperidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 5.500 102293745;11330591;72804071 COCONUT:(CNP0285577);SUPERNATURAL:(SN0335508);PUBCHEM:(102293745 11330591 72804071);LOTUS:(Q105245626 Q105245627) 271581186 573.297 747 12.457 731133993323356663 731117967613266602 10029 +1 1 0.068 0.068 -649.699 1.000 1.000 113.605 C38H49N3O6 [M + H]+ C38H50N3O6+ KAEFKXWEJJRUDR InChI=1S/C38H49N3O6/c1-5-27-10-12-35(47-26(2)42)23-34(43)20-29(30-11-13-36(44)37(21-30)46-4)8-6-15-40-38-22-31(14-16-41-38)28(9-7-17-45-3)19-33-25-39-24-32(33)18-27/h11,13-14,16,21-22,24,27-29,35,44H,5,7,9-10,12,15,17-20,23,25H2,1-4H3,(H,40,41) CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=C(C1)C=NC3)CCCOC)C4=CC(=C(C=C4)O)OC)OC(=O)C 4.600 163141717;163141718 COCONUT:(CNP0452652);SUPERNATURAL:(SN0180104);PUBCHEM:(163141717 163141718) 3145730 644.370 747 12.457 731133994170606083 731117967651015342 10030 +1 2 0.464 0.464 -295.490 0.022 0.042 76.663 C33H43N3O6 [M + Na]+ C33H43N3NaO6+ GWNOTCOIYUNTQP InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40) CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)C(C5CCCCC5)O 3.100 9938121;53324598;6320546;3001322;10077527;464989;11947758 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0447184);NORMAN:(NS00015654);HMDB:(HMDB0248516);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(3001322);SUPERNATURAL:(SN0117244);MESH:(3001322);PUBCHEM:(9938121 53324598 6320546 3001322 10077527 464989 11947758);DSSTox:(DTXSID1047316 DTXSID6047317);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996238 600.306 747 12.458 731133972150509979 731117967751678646 10032 +1 1 0.860 0.860 -98.947 1.000 1.000 123.598 C21H29NO3 [M + H]+ C21H30NO3+ FAXXHNWVMKTOFF InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2 Piperrolein B C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3 4.900 21580213;89728368;71436840 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0185056);HMDB:(HMDB0030340);CHEBI:(177772);SUPERNATURAL:(SN0080793);FooDB:(FDB002183);PUBCHEM:(21580213 89728368 71436840);DSSTox:(DTXSID101317592);LOTUS:(Q76512001 Q104992489);GNPS:(CCMSLIB00000848139);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297741418 344.222 747 12.458 731134010532586114 731117967697152690 10031 +1 1 0.045 0.045 -557.658 1.000 1.000 170.209 C36H42N2O6 [M + H]+ C36H43N2O6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 599.312 748 12.458 731133961064964448 731117967793621690 10033 +1 1 0.096 0.096 -169.228 1.000 1.000 181.763 C36H40N2O6 [M + H]+ C36H41N2O6+ UUGAYUWHUOLBOI InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)33-27(10-4-3-9-25-12-15-29-31(21-25)43-23-41-29)28(34(33)36(40)38-19-7-2-8-20-38)14-11-26-13-16-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,33-34H,1-2,5-8,17-20,23-24H2 1-{2-[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 5.700 163031944;11319351;72799582 COCONUT:(CNP0310785);SUPERNATURAL:(SN0380292);PUBCHEM:(163031944 11319351 72799582);LOTUS:(Q105279305 Q105279306) 271581186 597.297 748 12.459 731134292633086453 731117967856536254 10034 +1 1 0.449 0.449 -232.120 1.000 0.967 79.212 C28H33NO6 [M + H]+ C28H34NO6+ LUGSZDDADSACAW InChI=1S/C28H33NO6/c1-2-33-28(31)26-21(17-32-16-19-9-5-3-6-10-19)25(27(30)29-13-7-4-8-14-29)24(26)20-11-12-22-23(15-20)35-18-34-22/h3,5-6,9-12,15,21,24-26H,2,4,7-8,13-14,16-18H2,1H3 ethyl (1R,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate CCOC(=O)C1C(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)COCC5=CC=CC=C5 3.700 134946205 PUBCHEM:(134946205) 2 480.239 748 12.461 731133990278291937 731117967898479298 10035 +1 1 0.207 0.207 -289.377 0.998 0.865 60.153 C34H46O8 [M + H]+ C34H47O8+ JMKUHQOBWXUJPW InChI=1S/C34H46O8/c1-23-19-25(21-27(31(23)37)33(3,4)5)9-11-29(35)41-17-15-39-13-14-40-16-18-42-30(36)12-10-26-20-24(2)32(38)28(22-26)34(6,7)8/h9-12,19-22,37-38H,13-18H2,1-8H3 2-[2-[2-[(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)prop-2-enoyl]oxyethoxy]ethoxy]ethyl (E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)prop-2-enoate CC1=CC(=CC(=C1O)C(C)(C)C)C=CC(=O)OCCOCCOCCOC(=O)C=CC2=CC(=C(C(=C2)C)O)C(C)(C)C 7.200 73471919;18781604 PUBCHEM:(73471919 18781604) 2 583.328 748 12.461 731133991805018604 731117967936228038 10036 +1 1 0.024 0.024 -447.041 0.914 0.988 79.617 C27H31NO6 [M + Na]+ C27H31NNaO6+ HAOKTXOIGZTZHY InChI=1S/C27H31NO6/c1-31-21-10-8-19(16-23(21)32-2)26-20-5-3-4-12-27(20,30)13-14-28(26)25(29)11-7-18-6-9-22-24(15-18)34-17-33-22/h6-11,15-16,20,26,30H,3-5,12-14,17H2,1-2H3 3-(2H-1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]prop-2-en-1-one COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O)OC 4.100 127254134;6569002;163076637;16399386;124385448;124405188;3771511 COCONUT:(CNP0377923);SUPERNATURAL:(SN0120332);PUBCHEM:(127254134 6569002 163076637 16399386 124385448 124405188 3771511) 3145730 488.205 748 12.462 731134069332534126 731117967978171082 10037 +1 1 0.009 0.009 -550.166 1.000 0.730 116.802 C31H48N8O7 [M + H]+ C31H49N8O7+ DDZVYLZVKZWESB InChI=1S/C31H48N8O7/c1-18(2)24(36-30(42)44-9)28(40)38(7)20(5)26-32-16-22(34-26)12-11-14-46-15-13-23-17-33-27(35-23)21(6)39(8)29(41)25(19(3)4)37-31(43)45-10/h16-21,24-25H,13-15H2,1-10H3,(H,32,34)(H,33,35)(H,36,42)(H,37,43) methyl N-[(2R)-1-[[(1R)-1-[5-[3-[2-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]ethoxy]prop-1-ynyl]-1H-imidazol-2-yl]ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate CC(C)C(C(=O)N(C)C(C)C1=NC=C(N1)CCOCC#CC2=CN=C(N2)C(C)N(C)C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC 2.000 89807259 PUBCHEM:(89807259) 2 645.373 748 12.462 731134047190803247 731117968020114126 10038 +1 1 0.083 0.083 -262.403 1.000 1.000 257.759 C27H41NO [M + H]+ C27H42NO+ YIZAGIYKBZIOLR InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,15,17-18,21-22,24-25,28-29H,5,7,9-14,16H2,1-4H3 1,9a-dimethyl-1-[1-(5-methylpiperidin-2-yl)ethyl]-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H-cyclopenta[a]phenanthren-7-ol CC1CCC(NC1)C(C)C2(CCC3C2=CCC4C3CC=C5C4(CCC(=C5)O)C)C 6.000 163030644;163030645 COCONUT:(CNP0309108);SUPERNATURAL:(SN0451715);PUBCHEM:(163030644 163030645) 3145730 396.327 748 12.462 731134022415049423 731117968057862866 10039 +1 1 0.024 0.024 -186.634 0.998 1.000 93.145 C14H28N6O4 [M + H]+ C14H29N6O4+ WYCUYQJVCMNTGN InChI=1S/C14H28N6O4/c15-2-3-16-4-8-19-13(23)11-14(24)20-9-6-17-5-7-18-12(22)1-10-21/h10,16-17H,1-9,11,15H2,(H,18,22)(H,19,23)(H,20,24) N-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-(3-oxopropanoylamino)ethylamino]ethyl]propanediamide C(CNCCNC(=O)CC(=O)NCCNCCNC(=O)CC=O)N -3.900 59779513 PUBCHEM:(59779513) 2 345.226 748 12.463 731134009135882853 731117968095611606 10040 +1 1 0.042 0.042 -634.346 0.958 0.001 52.633 C33H40F2N4O5 [M + H]+ C33H41F2N4O5+ XIQAKRFMIYGAIR InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42) [(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium CCCN(CCC)C(=O)C1=CC(=CC(=C1)C(=O)NC(CC2=CC(=CC(=C2)F)F)C(CNCC3=CC(=CC=C3)OC)O)C(=O)N 4.000 74353461;16129583;24916941 PUBCHEMANNOTATIONBIO;PUBCHEM:(74353461 16129583 24916941);PUBMED 16777282 611.305 748 12.463 731134019294487213 731117968150137562 10041 +1 1 0.041 0.041 -560.651 1.000 0.245 121.491 C33H41N5O5 [M + Na]+ C33H41N5NaO5+ RGOPCAMSXJGAMS InChI=1S/C33H41N5O5/c1-22(39)38(13-10-14-43-21-23-11-8-7-9-12-23)30-19-29-25(20-34-30)17-28(24-15-26(41-5)18-27(16-24)42-6)31(35-29)36-32(40)37-33(2,3)4/h7-9,11-12,15-16,18-20,28H,10,13-14,17,21H2,1-6H3,(H2,35,36,37,40) N-[3-(benzyloxy)propyl]-N-[2-[[(tert-butylamino)carbonyl]amino]-3-(3,5-dimethoxyphenyl)-3,4-dihydro-1,6-naphthyridin-7-yl]acetamide CC(=O)N(CCCOCC1=CC=CC=C1)C2=NC=C3CC(C(=NC3=C2)NC(=O)NC(C)(C)C)C4=CC(=CC(=C4)OC)OC 3.700 5330160 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5330160);PUBMED:(null) 16777282 610.300 748 12.463 731134058515424076 731117968187886302 10042 +1 1 0.014 0.014 -283.339 1.000 1.000 155.923 C37H40N2O6 [M + H]+ C37H41N2O6+ IIQSJHUEZBTSAT InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 Limacine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 6.100 163130208;163130209;163130210;5317313;5458555;7656034;73481;100257;321937;11902300;11911288 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208359 CNP0445387 CNP0449732);HMDB:(HMDB0242612);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(100257 5458555 73481 321937 7656034);CHEBI:(132893);SUPERNATURAL:(SN0146669);MESH:(73481 100257 321937 5458555 7656034);PUBCHEM:(163130208 163130209 163130210 5317313 5458555 7656034 73481 100257 321937 11902300 11911288);DSSTox:(DTXSID40893498 DTXSID90955479);LOTUS:(Q72478063 Q15410976 Q104402141 Q104403741 Q104390670);PUBMED:(null);KNAPSACK:(IIQSJHUEZBTSAT-UHFFFAOYSA-N) 137798615166 609.297 748 12.464 731134127935349916 731117968246606562 10043 +1 1 0.039 0.039 -581.481 1.000 0.991 85.892 C36H52N2O4 [M + H]+ C36H53N2O4+ PUYWNZLOAVHNOL InChI=1S/C36H52N2O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-23-28-33(39)42-30-36(29-6-4-2)34(40)37(31-24-19-17-20-25-31)38(35(36)41)32-26-21-18-22-27-32/h17-22,24-27H,3-16,23,28-30H2,1-2H3 Hexadecanoic acid, (4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl ester CCCCCCCCCCCCCCCC(=O)OCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CCCC 11.500 3039093 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3039093);DSSTox:(DTXSID80962354) 137506062338 577.401 748 12.465 731134030786880226 731117968288549606 10044 +1 1 0.337 0.337 -107.293 1.000 1.000 218.045 C17H14O4 [M + H]+ C17H15O4+ RHFHCUSYXUOBQS InChI=1S/C17H14O4/c1-2-13(11-3-5-14-16(7-11)20-9-18-14)12-4-6-15-17(8-12)21-10-19-15/h2-8H,9-10H2,1H3 5-[1-(1,3-Benzodioxol-5-yl)prop-1-enyl]-1,3-benzodioxole CC=C(C1=CC2=C(C=C1)OCO2)C3=CC4=C(C=C3)OCO4 4.400 71045645 PUBCHEM:(71045645) 2 283.097 748 12.465 731134033714504462 731117968326298346 10045 +1 1 0.281 0.281 -249.042 1.000 0.999 116.592 C33H38N2O7 [M + H]+ C33H39N2O7+ QHDZEMRVUUTUAM InChI=1S/C33H38N2O7/c1-4-5-16-34(18-22-6-11-25(39-2)12-7-22)30(36)20-35-19-27(24-10-15-28-29(17-24)42-21-41-28)31(33(37)38)32(35)23-8-13-26(40-3)14-9-23/h6-15,17,27,31-32H,4-5,16,18-21H2,1-3H3,(H,37,38) (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid CCCCN(CC1=CC=C(C=C1)OC)C(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5 2.600 22322856;54227912 PUBCHEM:(22322856 54227912) 2 575.276 748 12.465 731134088420811727 731117968405990130 10047 +1 2 0.148 0.148 -259.914 0.278 0.000 31.538 C36H42N2O6 [M + Na]+ C36H42N2NaO6+ PGWHKVQXONXRCX InChI=1S/C36H42N2O6/c1-3-4-21-43-30-13-9-28(10-14-30)33-32(35(40)36(41)38(33)18-6-17-37-19-22-42-23-20-37)34(39)29-11-15-31(16-12-29)44-25-27-8-5-7-26(2)24-27/h5,7-16,24,33,39H,3-4,6,17-23,25H2,1-2H3 5-(4-Butoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione CCCCOC1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCC4=CC=CC(=C4)C)O)C(=O)C(=O)N2CCCN5CCOCC5 6.000 4698331;6190878 PUBCHEM:(4698331 6190878) 2 621.293 748 12.465 731134146620974353 731117968364047086 10046 +1 1 0.041 0.041 -559.641 1.000 0.998 67.637 C35H45N3O7 [M + H]+ C35H46N3O7+ JZKIDLNRYBZYCZ InChI=1S/C35H45N3O7/c1-20(2)19-37-35-36-14-13-25(38-35)16-24-17-29-22-8-11-27(40)18-26(39)10-7-21-9-12-30(41)32(44-3)28(21)6-4-5-23(15-22)31(42)33(29)45-34(24)43/h9,12,15,20,24-25,27,34,40-43H,5,7-8,10-11,13-14,16-19H2,1-3H3,(H2,36,37,38) 7,15,22,25-tetrahydroxy-6-methoxy-21-({2-[(2-methylpropyl)amino]-1,4,5,6-tetrahydropyrimidin-4-yl}methyl)-23-oxatetracyclo[16.7.1.0⁵,¹⁰.0¹⁹,²⁴]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one CC(C)CNC1=NCCC(N1)CC2CC3=C(C(=C4CC#CC5=C(CCC(=O)CC(CCC3=C4)O)C=CC(=C5OC)O)O)OC2O 3.900 162874566;162874567;162874568 COCONUT:(CNP0139500);SUPERNATURAL:(SN0179477);PUBCHEM:(162874566 162874567 162874568) 3145730 620.334 748 12.465 731134156506949001 731117968447933174 10048 +1 1 0.043 0.043 -230.644 1.000 1.000 226.500 C22H25NO4 [M + H]+ C22H26NO4+ WYSLYNLYQPFJHB InChI=1S/C22H25NO4/c1-2-26-19-8-10-20(11-9-19)27-16-21(24)23-14-12-18(13-15-23)22(25)17-6-4-3-5-7-17/h3-11,18H,2,12-16H2,1H3 1-(4-Benzoylpiperidin-1-yl)-2-(4-ethoxyphenoxy)ethanone CCOC1=CC=C(C=C1)OCC(=O)N2CCC(CC2)C(=O)C3=CC=CC=C3 3.600 134036077 PUBCHEM:(134036077) 2 368.186 748 12.468 731134108314395731 731117968485681914 10049 +1 1 0.082 0.082 -254.797 1.000 1.000 56.306 C22H25NO4 [M + Na]+ C22H25NNaO4+ JIOFZUZPYZAURB InChI=1S/C22H25NO4/c1-5-23(6-2)20(22(25)17-9-13-19(27-4)14-10-17)15-21(24)16-7-11-18(26-3)12-8-16/h7-15H,5-6H2,1-4H3 2-Butene-1,4-dione,2-(diethylamino)-1,4-bis(4-methoxyphenyl)- CCN(CC)C(=CC(=O)C1=CC=C(C=C1)OC)C(=O)C2=CC=C(C=C2)OC 4.200 5354608;5922407;225518 PUBCHEM:(5354608 5922407 225518) 2 390.168 748 12.468 731134013191774863 731117968561179394 10051 +1 1 0.939 0.939 -11.359 1.000 1.000 74.523 C14H17NO [M + H]+ C14H18NO+ KNOXUMZPTHELAO InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2 3-phenyl-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2=CC=CC=C2 3.002 764160;1551291;223147 COCONUT:(CNP0145231);CHEBI:(157738);SUPERNATURAL:(SN0190437);PUBCHEM:(764160 1551291 223147);LOTUS:(Q105143500 Q63409310);PUBMED:(null) 271581282 216.139 748 12.468 731134076467045275 731117968523430654 10050 +1 1 -Infinity -Infinity -665.569 1.000 0.993 194.775 C22H24NO4 [M + H]+ C22H25NO4+ ZSZWEURREVXTHG InChI=1S/C22H24NO4/c1-14(20(24)27-22(2,3)4)23-21(25)26-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19H,1,13H2,2-4H3,(H,23,25) CC(C)(C)OC(=O)C([CH2])NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13 4.400 101134800 PUBCHEM:(101134800) 2 367.179 748 12.469 731134098717828128 731117968678619918 10054 +1 1 0.572 0.572 -103.400 1.000 1.000 127.619 C19H27NO [M + H]+ C19H28NO+ YZGDQQSFXCPQEY InChI=1S/C19H27NO/c1-17(2)16-20-19(21)15-11-6-4-3-5-8-12-18-13-9-7-10-14-18/h4,6-7,9-11,13-15,17H,3,5,8,12,16H2,1-2H3,(H,20,21) N-(2-methylpropyl)-9-phenylnona-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCC1=CC=CC=C1 5.300 90802349;149151890 PUBCHEM:(90802349 149151890);PUBMED:(null) 66 286.217 748 12.469 731134149590541617 731117968716368658 10055 +1 1 0.058 0.135 -254.663 1.000 0.079 36.336 C35H38N2O6 [M + Na]+ C35H38N2NaO6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 605.263 748 12.471 731134158117561751 731117968754117398 10056 +1 1 0.355 0.355 -163.342 1.000 1.000 130.305 C34H38N2O6 [M + H]+ C34H39N2O6+ MWYIPUPDBMGRSR InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2 Pipercyclobutanamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7 4.900 15508396;162909726;162909727;162909728;66575631;73087998;131751971;131752845;11757741;122385044 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0178463);HMDB:(HMDB0036360 HMDB0040522);CHEBI:(66757);SUPERNATURAL:(SN0237590);MESH:(11757741 131752845);FooDB:(FDB015235 FDB020288);PUBCHEM:(15508396 162909726 162909727 162909728 66575631 73087998 131751971 131752845 11757741 122385044);LOTUS:(Q105173878 Q105173871 Q27135383 Q105173872);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 571.281 748 12.472 731134193286801177 731117968791866138 10057 +1 1 0.959 0.959 -99.859 1.000 0.982 58.649 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.144 748 12.473 731134153692570963 731117968838003486 10058 +1 1 0.027 0.027 -574.442 0.881 0.927 78.919 C27H36N10O10 [M + K]+ C27H36KN10O10+ HMNOUINQUDZPAL InChI=1S/C27H36N10O10/c28-13(6-19(29)38)23(42)34-16(7-20(30)39)25(44)35-15(5-11-10-33-14-4-2-1-3-12(11)14)24(43)36-17(8-21(31)40)26(45)37-18(27(46)47)9-22(32)41/h1-4,10,13,15-18,33H,5-9,28H2,(H2,29,38)(H2,30,39)(H2,31,40)(H2,32,41)(H,34,42)(H,35,44)(H,36,43)(H,37,45)(H,46,47) 4-amino-2-[[4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)N -5.632 74386708;147806500;25006558 MESH:(25006558);PUBCHEM:(74386708 147806500 25006558);PUBMED:(null) 70 699.222 748 12.473 731134118502360178 731117968875752226 10059 +1 1 0.291 0.291 -157.451 1.000 1.000 218.192 C22H24O5 [M + H]+ C22H25O5+ IJYOMXGXCACILA InChI=1S/C22H24O5/c1-5-26-18-8-6-7-17-11-16(14-27-21(17)18)10-9-15-12-19(23-2)22(25-4)20(13-15)24-3/h6-13H,5,14H2,1-4H3 (e)-8-Ethoxy-3-(3,4,5-trimethoxystyryl)-2h-chromene CCOC1=CC=CC2=C1OCC(=C2)C=CC3=CC(=C(C(=C3)OC)OC)OC 4.300 134811762;134811763 PUBCHEM:(134811762 134811763) 2 369.170 748 12.474 731134020120765109 731117968921889574 10060 +1 1 0.917 0.940 -28.904 1.000 0.973 102.687 C22H29NO3 [M + H]+ C22H30NO3+ ITXVWRWWWSDXOY InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h3-4,6,8,10,12-15,18H,5,7,9,11,16-17H2,1-2H3,(H,23,24) 11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,6-trienamide CC(C)CNC(=O)C=CC=CC=CCCCCC1=CC2=C(C=C1)OCO2 5.700 124875718;156602864 COCONUT:(CNP0210769);SUPERNATURAL:(SN0155235);PUBCHEM:(124875718 156602864) 3145730 356.222 749 12.477 731134029394371287 731117968959638314 10061 +1 1 0.275 0.275 -402.635 1.000 0.721 92.691 C31H39N5O5 [M + Na]+ C31H39N5NaO5+ SPSYCEMRUOEUCT InChI=1S/C31H39N5O5/c1-19(2)26(35-28(37)20(3)32-4)31(40)36-17-15-25-27(36)30(39)34-24(18-22-8-6-5-7-9-22)29(38)33-16-14-21-10-12-23(41-25)13-11-21/h5-14,16,19-20,24-27,32H,15,17-18H2,1-4H3,(H,33,38)(H,34,39)(H,35,37) Mauritine F CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)NC=CC3=CC=C(O2)C=C3)CC4=CC=CC=C4)NC(=O)C(C)NC 3.200 163046533;76523788;102353417;57402357 COCONUT:(CNP0328830);CHEBI:(69168);SUPERNATURAL:(SN0352052);PUBCHEM:(163046533 76523788 102353417 57402357);LOTUS:(Q110173326);PUBMED:(null) 271581282 584.284 749 12.478 731134261821729045 731117969039330094 10062 +1 1 0.068 0.055 -338.222 1.000 1.000 124.302 C35H38N2O6 [M + H]+ C35H39N2O6+ VHJATXSSUHGHHL InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3 1-[(4-{2-hydroxy-5-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC 5.600 21582950;101424444;13895818;13895819 COCONUT:(CNP0196183);SUPERNATURAL:(SN0390379);PUBCHEM:(21582950 101424444 13895818 13895819);LOTUS:(Q105286451) 271581186 583.281 749 12.483 731134970059324685 731117969119021878 10065 +1 4 0.314 0.314 -284.355 0.012 0.880 32.314 C33H42O13 [M + H]+ C33H43O13+ JCKZPCQDUVAISV InChI=1S/C33H42O13/c1-10-8-15-20(33(7,41)30(40)46-15)18-19(10)32(6)22(27(18)42-11(2)34)17-21(25(39)28(32)43-12(3)35)31(5)14(23(37)24(17)38)9-16-26(45-16)29(31)44-13(4)36/h8,10,14,16-22,24-29,38-39,41H,9H2,1-7H3 14,25-bis(acetyloxy)-3,13,22-trihydroxy-11,15,17,22-tetramethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)O)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)C(C(=O)O2)(C)O 0.500 5321584;162839992 COCONUT:(CNP0100746);SUPERNATURAL:(SN0161734);PUBCHEM:(5321584 162839992);LOTUS:(Q105124921) 271581186 647.272 749 12.484 731134126014358663 731117969160964922 10066 +1 1 0.582 0.582 -254.249 1.000 0.958 56.414 C20H29NO3 [M + Na]+ C20H29NNaO3+ RIIYLNBWAREERF InChI=1S/C20H29NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7,9,11-13,16H,3-6,8,10,14-15H2,1-2H3,(H,21,22) (8E)-N-Isobutyl-9-(3,4-Methylenedioxyphenyl)Nona-8-Enamide CC(C)CNC(=O)CCCCCCC=CC1=CC2=C(C=C1)OCO2 5.200 163022513;16122394 COCONUT:(CNP0299301);CHEBI:(70103);SUPERNATURAL:(SN0326188);PUBCHEM:(163022513 16122394);LOTUS:(Q105236899 Q27138442);PUBMED:(null) 271581282 354.205 749 12.485 731134010268344955 731117969198713662 10067 +1 1 0.197 0.197 -351.524 1.000 0.994 54.811 C20H29NO3 [M + H]+ C20H30NO3+ ZATNRENNOITJJK InChI=1S/C20H29NO3/c1-2-21-13-12-16(14-21)15-24-19(22)20(23,18-10-6-7-11-18)17-8-4-3-5-9-17/h3-5,8-9,16,18,23H,2,6-7,10-15H2,1H3 N-Ethyl-2-pyrrolidylmethylcyclopentylphenylglycolate CCN1CCC(C1)COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O 3.600 56843147 MESH:(56843147);PUBCHEM:(56843147) 6 332.223 749 12.485 731134113725047913 731117969240656706 10068 +1 1 0.151 0.151 -362.135 1.000 1.000 98.663 C23H34N2O3 [M + H]+ C23H35N2O3+ LHMSIOPVCHUMCJ InChI=1S/C23H34N2O3/c1-28-19-10-8-18(9-11-19)22-20-7-3-4-12-23(20,27)13-16-25(22)17-21(26)24-14-5-2-6-15-24/h8-11,20,22,27H,2-7,12-17H2,1H3 2-[4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethan-1-one COC1=CC=C(C=C1)C2C3CCCCC3(CCN2CC(=O)N4CCCCC4)O 3.100 127254197;4316581;6576537;7087991;7087992;124312311;124385593;1806019;1806020 COCONUT:(CNP0379366);SUPERNATURAL:(SN0205611);PUBCHEM:(127254197 4316581 6576537 7087991 7087992 124312311 124385593 1806019 1806020) 3145730 387.265 749 12.486 731134017826480795 731117969282599750 10069 +1 1 -Infinity -Infinity -147.280 1.000 1.000 191.807 C11H25BN4O [M + H]+ C11H26BN4O+ IHQUCCBKICTZAX InChI=1S/C11H25BN4O/c1-12(17)16-9-5-8-14-6-3-4-7-15-11-10-13-2/h14-17H,3-11H2,1H3 N-[3-[4-(2-isocyanoethylamino)butylamino]propyl]-methylboronamidic acid B(C)(NCCCNCCCCNCC[N+]#[C-])O 0.000 20697051 PUBCHEM:(20697051) 2 240.223 749 12.486 731134018078139047 731117969395845962 10070 +1 1 0.081 0.081 -134.937 1.000 0.333 60.787 C21H20O4 [M + H]+ C21H21O4+ RSTWOFHOYWCOMF InChI=1S/C21H21O4/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21/h4-15H,1-3H3/q+1 Tris(4-methoxyphenyl)oxidanium COC1=CC=C(C=C1)[O+](C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC 0.000 163943129 PUBCHEM:(163943129) 2 337.144 749 12.487 731134033425097465 731117969437789006 10073 +1 1 0.029 0.029 -652.980 1.000 0.888 43.391 C36H45N3O6 [M + H]+ C36H46N3O6+ CJAFWZXVJIQULR InChI=1S/C36H45N3O6/c1-4-25-7-9-33(45-24(2)41)21-32(42)18-26(27-8-10-34(43)35(19-27)44-3)6-5-13-38-36-20-28(11-14-39-36)29(12-15-40)17-31-23-37-22-30(31)16-25/h8,10-11,14,19-20,22,25-26,29,33,40,43H,4,7,9,12-13,15-18,21,23H2,1-3H3,(H,38,39) CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=C(C1)C=NC3)CCO)C4=CC(=C(C=C4)O)OC)OC(=O)C 3.700 163123455;163123456 COCONUT:(CNP0441074);SUPERNATURAL:(SN0047037);PUBCHEM:(163123455 163123456) 3145730 616.339 749 12.488 731134227856255019 731117969479732050 10074 +1 1 0.093 0.093 -162.429 1.000 0.500 162.554 C21H22O5 [M + H]+ C21H23O5+ LSNRKPCFLXRJGN InChI=1S/C21H22O5/c1-23-18-9-5-7-15(20(18)25-3)11-13-17(22)14-12-16-8-6-10-19(24-2)21(16)26-4/h5-14H,1-4H3 1,4-Pentadien-3-one, 1,5-bis(2,3-dimethoxyphenyl)-, (1E,4E)- COC1=CC=CC(=C1OC)C=CC(=O)C=CC2=C(C(=CC=C2)OC)OC 4.000 1125825;1125827 PUBCHEMANNOTATIONBIO:(null);MESH:(1125825);PUBCHEM:(1125825 1125827);DSSTox:(DTXSID40360554);PUBMED:(null) 137455730758 355.155 749 12.488 731134052995719994 731117969601366878 10077 +1 1 0.064 0.064 -214.433 1.000 1.000 258.210 C23H24O6 [M + H]+ C23H25O6+ HMJSBVCDPKODEX InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3 Tetramethoxycurcumin COC1=C(C=C(C=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC 3.900 9952605;53393977;53464241;53464242;53464243;53464244;53464245;53464305;53464306;53464307;53464308;53464309;53464366;53464367;53464368;53464369;53464370;53464431;53464432;53464433;53464434;53465194;53465195;53465196;53465197;123596677;123678307;123794341;123908726;123914659 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0094934);BloodExposome:(9952605);CHEBI:(176659);SUPERNATURAL:(SN0129573);MESH:(9952605);PUBCHEM:(9952605 53393977 53464241 53464242 53464243 53464244 53464245 53464305 53464306 53464307 53464308 53464309 53464366 53464367 53464368 53464369 53464370 53464431 53464432 53464433 53464434 53465194 53465195 53465196 53465197 123596677 123678307 123794341 123908726 123914659);DSSTox:(DTXSID101316356);PUBMED:(null) 137463070822 397.165 749 12.488 731134235741546581 731117969521675094 10075 +1 1 0.085 0.085 -222.649 1.000 1.000 165.164 C24H28O7 [M + H]+ C24H29O7+ GREXNYQXNKCQRC InChI=1S/C24H28O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-12H,1-8H3 3,4-Dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)furan CC1=C(OC(=C1C)C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC 4.900 10526542 PUBCHEM:(10526542) 2 429.192 749 12.488 731134487877938954 731117969563618138 10076 +1 1 0.104 0.104 -521.074 1.000 0.994 122.325 C43H52N2O7 [M + H]+ C43H53N2O7+ LYRPWVSAVZDOSZ InChI=1S/C43H52N2O7/c1-42(2)51-33-43(52-42,32-47-28-34-16-8-4-9-17-34)40(50-31-37-22-14-7-15-23-37)38(48-29-35-18-10-5-11-19-35)39(49-30-36-20-12-6-13-21-36)41(46)45-26-24-44(3)25-27-45/h4-23,38-40H,24-33H2,1-3H3 (2R,3S,4S)-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one CC1(OCC(O1)(COCC2=CC=CC=C2)C(C(C(C(=O)N3CCN(CC3)C)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C 5.200 126582620;117605096 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(126582620 117605096);DSSTox:(DTXSID701035956) 137506062338 709.385 749 12.490 731134080451634094 731117969639115618 10078 +1 2 0.295 0.295 -159.116 0.480 0.499 126.533 C24H30O8 [M + H3N + H]+ C24H34NO8+ HRLFUIXSXUASEX InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 Yangambin COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2.900 124514685;6560203;156349631;51407984;51407985;137705980;7098693;137470123;162991891;10049223;12697527;1549056;99091;167452;443028;49855220;24838285 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251868);BloodExposome:(443028 99091 10049223);SUPERNATURAL:(SN0133415);MESH:(99091 167452 443028 10049223);PUBCHEM:(124514685 6560203 156349631 51407984 51407985 137705980 7098693 137470123 162991891 10049223 12697527 1549056 99091 167452 443028 49855220 24838285);GNPS:(CCMSLIB00000080578 CCMSLIB00000848406 CCMSLIB00000848284);COCONUT:(CNP0264911);NORMAN:(NS00097002);CHEBI:(10088 182352);KEGG:(C10894);DSSTox:(DTXSID10175733 DTXSID401035064 DTXSID601025819);LOTUS:(Q105032713 Q83046050 Q27108576 Q105032714 Q105032715 Q105032716 Q104395803);PUBMED:(null);KNAPSACK:(HRLFUIXSXUASEX-UHFFFAOYSA-N) 137731772798 464.229 749 12.490 731134131651503284 731117969681058662 10079 +1 1 0.252 0.252 -116.697 1.000 1.000 206.473 C13H16O4 [M + H]+ C13H17O4+ FDYLVSINANJYBC InChI=1S/C13H16O4/c1-5-6-10-7-11(15-3)13(17-9(2)14)12(8-10)16-4/h5,7-8H,1,6H2,2-4H3 2,6-dimethoxy-4-(prop-2-en-1-yl)phenyl acetate CC(=O)OC1=C(C=C(C=C1OC)CC=C)OC 2.807 21627673 COCONUT:(CNP0108921);SUPERNATURAL:(SN0083127);PUBCHEM:(21627673);DSSTox:(DTXSID30616431);LOTUS:(Q82518325) 137710534658 237.113 749 12.491 731134065641546593 731117970809326446 10081 +1 1 0.427 0.427 -161.986 1.000 0.086 68.986 C26H32O9 [M + Na]+ C26H32NaO9+ HYTRXFXLKNANPP InChI=1S/C26H32O9/c1-13(27)35-23-15-10-20(30-4)25(32-6)26(33-7)22(15)21(16-11-34-12-17(16)23)14-8-18(28-2)24(31-5)19(9-14)29-3/h8-10,16-17,21,23H,11-12H2,1-7H3 Aglacin A CC(=O)OC1C2COCC2C(C3=C(C(=C(C=C13)OC)OC)OC)C4=CC(=C(C(=C4)OC)OC)OC 3.100 73086963;11755236 COCONUT:(CNP0169687);SUPERNATURAL:(SN0139114);PUBCHEM:(73086963 11755236);PUBMED:(null);KNAPSACK:(HYTRXFXLKNANPP-UHFFFAOYSA-N) 3145810 511.195 749 12.491 731134079642133413 731117969723001706 10080 +1 1 0.092 0.092 -409.211 1.000 1.000 116.027 C36H54N2O4 [M + H]+ C36H55N2O4+ UYOAGTJRERCUIR InChI=1S/C36H54N2O4/c1-33(2,3)25-13-15-29(27(21-25)35(7,8)9)41-23-31(39)37-17-19-38(20-18-37)32(40)24-42-30-16-14-26(34(4,5)6)22-28(30)36(10,11)12/h13-16,21-22H,17-20,23-24H2,1-12H3 2-(2,4-Ditert-butylphenoxy)-1-[4-[2-(2,4-ditert-butylphenoxy)acetyl]piperazin-1-yl]ethanone CC(C)(C)C1=CC(=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C 9.100 17357148 PUBCHEM:(17357148) 2 579.416 749 12.491 731134091361018853 731117970851269490 10082 +1 1 0.615 0.824 -68.026 1.000 1.000 284.503 C15H27NO [M + H]+ C15H28NO+ FORAWDNTGHQWDT InChI=1S/C15H27NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,4-8,13H2,1-3H3,(H,16,17) Undeca-2E,4E-Dienoic Acid Isobutylamide CCCCCCC=CC=CC(=O)NCC(C)C 4.900 11075468;71404006 COCONUT:(CNP0350652);SUPERNATURAL:(SN0091368);PUBCHEM:(11075468 71404006);DSSTox:(DTXSID30824877);LOTUS:(Q104998900) 137710534658 238.217 749 12.491 731134091713340401 731117970914184054 10083 +1 1 0.898 0.898 -79.245 1.000 1.000 95.473 C15H16O2 [M + H]+ C15H17O2+ KXRRXRVYCVIQRF InChI=1S/C15H16O2/c1-2-3-4-5-6-7-8-13-9-10-14-15(11-13)17-12-16-14/h1,7-11H,3-6,12H2 5-[(E)-oct-1-en-7-ynyl]-1,3-benzodioxole C#CCCCCC=CC1=CC2=C(C=C1)OCO2 4.407 11138895 PUBCHEM:(11138895) 2 229.123 750 12.492 731134138005873872 731117970960321402 10084 +1 1 0.764 0.764 -73.057 1.000 1.000 54.245 C22H28O5 [M + H3N + H]+ C22H32NO5+ JLJAVUZBHSLLJL InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3 Galgravin CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 4.400 21722900;15559448;53961637;7099836;102004935;609882;101749;158504;443018;443026;11975378;11975478;44299954;44299968;44340797;158950504 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0286348);BloodExposome:(101749);CHEBI:(69669 69668 132648 9041);SUPERNATURAL:(SN0168538);KEGG:(C10892 C10879);MESH:(101749 443026 609882 11975378);PUBCHEM:(21722900 15559448 53961637 7099836 102004935 609882 101749 158504 443018 443026 11975378 11975478 44299954 44299968 44340797 158950504);DSSTox:(DTXSID401003372 DTXSID901318613 DTXSID90332044);LOTUS:(Q27138009 Q105130789 Q104396432 Q105130791 Q104400217 Q105130786 Q27108244 Q104169652 Q27138010);GNPS:(CCMSLIB00000081293 CCMSLIB00000848841);PUBMED:(null);KNAPSACK:(JLJAVUZBHSLLJL-UHFFFAOYSA-N) 137731510646 390.228 750 12.494 731134065855456108 731117971077761926 10087 +1 1 0.069 0.069 -225.068 1.000 0.946 11.184 C22H28O5 [M + Na]+ C22H28NaO5+ DMDLIQAXFOCGBP InChI=1S/C22H28O5/c1-23-19-7-5-15(11-21(19)25-3)9-17-13-27-14-18(17)10-16-6-8-20(24-2)22(12-16)26-4/h5-8,11-12,17-18H,9-10,13-14H2,1-4H3 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolane COC1=C(C=C(C=C1)CC2COCC2CC3=CC(=C(C=C3)OC)OC)OC 4.200 102531252;23244056;14213250;14213251 COCONUT:(CNP0155408);SUPERNATURAL:(SN0069428);PUBCHEM:(102531252 23244056 14213250 14213251) 3145730 395.184 750 12.494 731134093470753790 731117971119704970 10088 +1 1 0.365 0.365 -223.319 0.996 0.979 35.868 C23H28N2O [M + H]+ C23H29N2O+ RCXFMWJQOYCIQU InChI=1S/C23H28N2O/c1-4-5-11-16-25-17-20(19-14-9-10-15-21(19)25)22(26)24-23(2,3)18-12-7-6-8-13-18/h6-10,12-15,17H,4-5,11,16H2,1-3H3,(H,24,26) Cumyl-PICA CCCCCN1C=C(C2=CC=CC=C21)C(=O)NC(C)(C)C3=CC=CC=C3 5.100 86273678 NORMAN:(NS00017920);PUBCHEM:(86273678);DSSTox:(DTXSID601017202) 137439215618 349.228 750 12.494 731134155378681208 731117971161648014 10089 +1 1 0.336 0.336 -229.398 1.000 1.000 193.450 C21H27NO3 [M + K]+ C21H27KNO3+ PKLGRWSJBLGIBF InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2 Pipernonaline C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3 4.800 9974595;71319353 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030339);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(9974595);SUPERNATURAL:(SN0287816);MESH:(9974595);PUBCHEM:(9974595 71319353);GNPS:(CCMSLIB00000848519);COCONUT:(CNP0342237);CHEBI:(174598);DSSTox:(DTXSID30749379);LOTUS:(Q82698889 Q76414906);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137832173678 380.163 750 12.494 731134160378291616 731117971203591058 10090 +1 1 0.138 0.138 -206.209 1.000 1.000 28.261 C15H27NO [M + Na]+ C15H27NNaO+ FORAWDNTGHQWDT InChI=1S/C15H27NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,4-8,13H2,1-3H3,(H,16,17) Undeca-2E,4E-Dienoic Acid Isobutylamide CCCCCCC=CC=CC(=O)NCC(C)C 4.900 11075468;71404006 COCONUT:(CNP0350652);SUPERNATURAL:(SN0091368);PUBCHEM:(11075468 71404006);DSSTox:(DTXSID30824877);LOTUS:(Q104998900) 137710534658 260.199 750 12.495 731134173791675934 731117971283282842 10092 +1 1 0.060 0.060 -440.140 1.000 1.000 173.179 C23H31NO4 [M + H]+ C23H32NO4+ JVNMHOOOQPYSNK InChI=1S/C23H31NO4/c1-5-25-19-10-9-17(14-20(19)26-6-2)23-18-15-22(28-8-4)21(27-7-3)13-16(18)11-12-24-23/h9-10,13-15,23-24H,5-8,11-12H2,1-4H3 (1S)-1-(3,4-diethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline CCOC1=C(C=C(C=C1)C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC 4.400 5150931;7106824;7106825;1279292;1279293 SUPERNATURAL:(SN0176430);PUBCHEM:(5150931 7106824 7106825 1279292 1279293) 1048578 386.233 750 12.495 731134178929698398 731117971325225886 10093 +1 1 0.804 0.804 -50.713 1.000 0.980 74.164 C22H28O5 [M + H]+ C22H29O5+ JLJAVUZBHSLLJL InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3 Galgravin CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 4.400 21722900;15559448;53961637;7099836;102004935;609882;101749;158504;443018;443026;11975378;11975478;44299954;44299968;44340797;158950504 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0286348);BloodExposome:(101749);CHEBI:(69669 69668 132648 9041);SUPERNATURAL:(SN0168538);KEGG:(C10892 C10879);MESH:(101749 443026 609882 11975378);PUBCHEM:(21722900 15559448 53961637 7099836 102004935 609882 101749 158504 443018 443026 11975378 11975478 44299954 44299968 44340797 158950504);DSSTox:(DTXSID401003372 DTXSID901318613 DTXSID90332044);LOTUS:(Q27138009 Q105130789 Q104396432 Q105130791 Q104400217 Q105130786 Q27108244 Q104169652 Q27138010);GNPS:(CCMSLIB00000081293 CCMSLIB00000848841);PUBMED:(null);KNAPSACK:(JLJAVUZBHSLLJL-UHFFFAOYSA-N) 137731510646 373.201 750 12.495 731134095282693141 731117971367168930 10094 +1 1 0.054 0.054 -276.182 1.000 0.999 132.503 C22H22ClN3O5 [M + H]+ C22H23ClN3O5+ FROBCXTULYFHEJ InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl 4.179 16213016;86122;18772442 COCONUT:(CNP0445096);NORMAN:(NS00005528);PUBCHEMANNOTATIONSAFETYANDTOXIC;CHEBI:(82034);SUPERNATURAL:(SN0093657);KEGG:(C18886);PUBCHEM:(16213016 86122 18772442);DSSTox:(DTXSID10869544 DTXSID501022074 DTXSID8057934);PUBCHEMANNOTATIONDRUG;PUBMED 137543024994 444.132 750 12.496 731134173099615741 731117971404917670 10095 +1 2 0.186 0.186 -340.003 0.101 0.000 90.923 C18H30N2O3 [M + Na]+ C18H30N2NaO3+ GLNQJFPEYJFICE InChI=1S/C18H30N2O3/c21-17(22)12-15-7-11-20(18(23)14-4-5-14)13-16(15)6-10-19-8-2-1-3-9-19/h14-16H,1-13H2,(H,21,22) 1-{2-[4-(carboxylatomethyl)-1-cyclopropanecarbonylpiperidin-3-yl]ethyl}piperidin-1-ium C1CCN(CC1)CCC2CN(CCC2CC(=O)O)C(=O)C3CC3 -0.700 28959710;28959711;74576800 COCONUT:(CNP0032199);PUBCHEM:(28959710 28959711 74576800) 2097154 345.215 750 12.496 731134100752065594 731117971446860714 10096 +1 3 0.035 0.035 -303.957 0.019 0.000 50.173 C15H29N5O2S [M + H]+ C15H30N5O2S+ FPANGNYYDWUBHP InChI=1S/C15H29N5O2S/c1-4-10-19(11-5-2)23(21,22)18-13(3)15-17-16-14-9-7-6-8-12-20(14)15/h13,18H,4-12H2,1-3H3 3-[(1S)-1-(dipropylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine CCCN(CCC)S(=O)(=O)NC(C)C1=NN=C2N1CCCCC2 1.500 94024912;94024913;45821875 PUBCHEM:(94024912 94024913 45821875) 2 344.213 750 12.496 731134074416030600 731117971522358194 10098 +1 1 0.050 0.050 -381.317 1.000 0.836 23.369 C24H35NO5 [M + H]+ C24H36NO5+ WNPBZRKAWLYSOP InChI=1S/C24H35NO5/c1-15-6-10-20(27)12-8-16(2)14-22(25-24(30)19(5)26)18(4)23(29)17(3)9-13-21(28)11-7-15/h6-9,11-12,14,18-22,26-28H,10,13H2,1-5H3,(H,25,30) N-(6,12-dihydroxy-3,9,15,17-tetramethyl-16-oxocycloheptadeca-2,4,8,10,14-pentaen-1-yl)-2-hydroxypropanamide CC1C(C=C(C=CC(CC=C(C=CC(CC=C(C1=O)C)O)C)O)C)NC(=O)C(C)O 2.100 101277413;9979375;20840273;163043122;163043123;6445919;11441466;71438079 COCONUT:(CNP0324567);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0415088);PUBCHEM:(101277413 9979375 20840273 163043122 163043123 6445919 11441466 71438079) 70254594 418.260 750 12.497 731134161691108779 731117971593661366 10099 +1 1 0.165 0.165 -269.768 0.999 0.999 10.952 C21H27NO3 [M + Na]+ C21H27NNaO3+ BITGIXSXFHMOBA InChI=1S/C21H27NO3/c1-4-23-17-9-7-15(8-10-17)21-18-14-20(25-6-3)19(24-5-2)13-16(18)11-12-22-21/h7-10,13-14,21-22H,4-6,11-12H2,1-3H3 6,7-Diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline CCOC1=CC=C(C=C1)C2C3=CC(=C(C=C3CCN2)OCC)OCC 4.000 4441111;6919698;6919699;672676;672677 SUPERNATURAL:(SN0026678);PUBCHEM:(4441111 6919698 6919699 672676 672677) 1048578 364.189 750 12.500 731134174878000684 731117971631410106 10100 +1 1 0.978 0.978 -11.872 1.000 1.000 196.360 C21H27NO3 [M + H]+ C21H28NO3+ PKLGRWSJBLGIBF InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2 Pipernonaline C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3 4.800 9974595;71319353 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030339);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(9974595);SUPERNATURAL:(SN0287816);MESH:(9974595);PUBCHEM:(9974595 71319353);GNPS:(CCMSLIB00000848519);COCONUT:(CNP0342237);CHEBI:(174598);DSSTox:(DTXSID30749379);LOTUS:(Q82698889 Q76414906);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137832173678 342.207 750 12.501 731134082909496249 731117971706907582 10101 +1 1 -Infinity -Infinity -496.838 1.000 0.716 121.735 C16H28N3O5 [M + H]+ C16H29N3O5+ GSFFZFJIYZQQCN InChI=1S/C16H28N3O5/c1-15(2)9-11(16(3,4)19(15)23)10-24-14(22)18-8-6-5-7-12(17)13(20)21/h9,12H,5-8,10,17H2,1-4H3,(H,18,22)(H,20,21) [2,2,5,5-Tetramethyl-3-[[(5S)-5-amino-5-carboxypentyl]carbamoyloxymethyl]-3-pyrroline-1-yloxy]radical CC1(C=C(C(N1[O])(C)C)COC(=O)NCCCCC(C(=O)O)N)C -2.300 102126671 PUBCHEM:(102126671) 2 343.210 750 12.505 731134085765817284 731117971753044930 10102 +1 1 0.104 0.104 -132.296 1.000 1.000 170.628 C16H25NO [M + H]+ C16H26NO+ LNARJATWMIXKCY InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4,6-7,10-13,15H,1,5,8-9,14H2,2-3H3,(H,17,18) N-(2-methylpropyl)dodeca-2,4,8,11-tetraenamide CC(C)CNC(=O)C=CC=CCCC=CCC=C 4.300 85573065 COCONUT:(CNP0217844);SUPERNATURAL:(SN0210019);PUBCHEM:(85573065) 3145730 248.201 750 12.506 731134107156767820 731117971799182278 10103 +1 1 0.026 0.026 -597.153 1.000 0.993 30.381 C28H41NO4 [M + H]+ C28H42NO4+ ZEUFFCDZMMBNBG InChI=1S/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33) 15-Hete-DA CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O)O 6.100 53477517 BloodExposome:(53477517);CHEBI:(188286);LIPIDMAPS:(LMFA08020151);PUBCHEM:(53477517) 2151677986 456.312 750 12.506 731134139754898653 731117971836931018 10104 +1 1 -Infinity -Infinity -447.100 1.000 1.000 176.076 C16H26N3O5 [M + H]+ C16H27N3O5+ BEIUKELBGZIOBJ InChI=1S/C16H26N3O5/c1-7(2)4-11(17)14(22)18-8(3)13(21)19-16(15(23)24)6-12(20)9-5-10(9)16/h5,7-12,20H,4,6,17H2,1-3H3,(H,18,22)(H,19,21)(H,23,24) CC(C)CC(C(=O)NC(C)C(=O)NC1(CC(C2C1[CH]2)O)C(=O)O)N -2.600 58403681 PUBCHEM:(58403681) 2 341.195 750 12.508 731134142535722228 731117971874679758 10105 +1 1 0.123 0.246 -204.401 1.000 0.067 53.121 C25H30O8 [M + Na]+ C25H30NaO8+ GRHNKVUUWRVFMM InChI=1S/C25H30O8/c1-12-8-15-9-18-23(32-11-31-18)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-17(27-4)22(28-5)25(20)30-7/h9-10,12-13,21H,8,11H2,1-7H3 Rubschisantherin CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)OC(=O)C)OC)OC)OC)OC)OCO3 4.600 5321020;162869123;162869124;73353444;78385447 COCONUT:(CNP0133281);SUPERNATURAL:(SN0113305);PUBCHEM:(5321020 162869123 162869124 73353444 78385447);LOTUS:(Q105015945 Q105015946);PUBMED 271581250 481.184 751 12.511 731134100722705452 731117971912428498 10106 +1 1 0.190 0.190 -444.316 0.999 0.987 35.633 C27H37NO8 [M + H]+ C27H38NO8+ JWJRECLTCWTNJR InChI=1S/C27H37NO8/c1-13(29)35-16-10-26(5)15(8-9-17(26)30)19-21(16)27(6)18(12-34-7)36-24(33)14(11-28-25(2,3)4)20(27)23(32)22(19)31/h11,15-18,20,28,30H,8-10,12H2,1-7H3 (2R,3S,6Z,14S,15S,17R)-6-[(tert-butylamino)methylidene]-8,14-dihydroxy-3-(methoxymethyl)-2,15-dimethyl-5,9-dioxo-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7-dien-17-yl acetate CC(=O)OC1CC2(C(CCC2O)C3=C1C4(C(OC(=O)C(=CNC(C)(C)C)C4C(=O)C3=O)COC)C)C 1.800 91895940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(91895940) 16777218 504.260 751 12.517 731134147044599067 731117971954371542 10107 +1 1 0.638 0.638 -248.274 1.000 1.000 73.531 C38H46N2O6 [M + H]+ C38H47N2O6+ OMGQCNNMUOGPBW InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2 3-[2-(2H-1,3-benzodioxol-5-yl)-4-[6-(2H-1,3-benzodioxol-5-yl)hex-5-en-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7 7.000 75179134;162865168;162865169;46228146 COCONUT:(CNP0128542);SUPERNATURAL:(SN0269352);PUBCHEM:(75179134 162865168 162865169 46228146);LOTUS:(Q105194329);PUBMED:(null) 271581250 627.344 751 12.518 731134146381899012 731117971992120282 10108 +1 1 0.985 0.985 -20.459 1.000 1.000 198.614 C21H25NO3 [M + H]+ C21H26NO3+ KAYVDASZRFLFRZ InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2 Dehydropipernonaline C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 4.300 16098225;6439947;147128 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0040811);BloodExposome:(6439947);SUPERNATURAL:(SN0180668);MESH:(6439947);FooDB:(FDB020627);PUBCHEM:(16098225 6439947 147128);COCONUT:(CNP0192928);CHEBI:(174566);DSSTox:(DTXSID401315333);LOTUS:(Q76386734 Q105138044 Q105138045);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KAYVDASZRFLFRZ-UHFFFAOYSA-N) 138301931646 340.191 751 12.520 731134134788842693 731117972034063326 10109 +1 1 0.185 0.185 -208.463 1.000 1.000 165.435 C23H30O3 [M + H]+ C23H31O3+ BXENSVBWXKDKHS InChI=1S/C23H30O3/c1-8-17(6)23(25)26-22-19(11-9-15(2)3)13-21(18(7)24)14-20(22)12-10-16(4)5/h8-10,13-14H,11-12H2,1-7H3 4-acetyl-2,6-bis(3-methylbut-2-en-1-yl)phenyl 2-methylbut-2-enoate CC=C(C)C(=O)OC1=C(C=C(C=C1CC=C(C)C)C(=O)C)CC=C(C)C 6.400 162865224 COCONUT:(CNP0128601);SUPERNATURAL:(SN0037914);PUBCHEM:(162865224);LOTUS:(Q104947894 Q104947893) 271581186 355.227 751 12.520 731134163133949364 731117972071812066 10110 +1 1 0.030 0.030 -533.117 1.000 0.999 81.067 C33H41NO7 [M + H]+ C33H42NO7+ AKIGANNVZXHRAH InChI=1S/C33H41NO7/c1-4-22(2)12-8-5-6-11-15-25(36)18-29(38)30-28-17-24(16-26(37)21-35)27(31(39)33(28,3)41-32(30)40)20-34-19-23-13-9-7-10-14-23/h7,9-10,13-14,16-18,20,22,34-36,38H,4-6,8,11-12,15,19,21H2,1-3H3 6-[(Benzylamino)methylidene]-3-(1,3-dihydroxy-10-methyldodec-2-enylidene)-5-(3-hydroxy-2-oxopropylidene)-7a-methyl-1-benzofuran-2,7-dione CCC(C)CCCCCCC(=CC(=C1C2=CC(=CC(=O)CO)C(=CNCC3=CC=CC=C3)C(=O)C2(OC1=O)C)O)O 6.500 162788454;162788455 COCONUT:(CNP0000285);SUPERNATURAL:(SN0023283);PUBCHEM:(162788454 162788455) 3145730 564.297 751 12.521 731134301084609047 731117972113755110 10111 +1 1 0.097 0.097 -198.139 1.000 1.000 122.261 C20H24O3 [M + H]+ C20H25O3+ CAAFTBWHFUPDGX InChI=1S/C20H24O3/c1-13(7-6-8-14(2)11-20(22)23)9-10-18-15(3)12-19(21)17(5)16(18)4/h6-12,21H,1-5H3,(H,22,23) 9-(4-Hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)O 5.800 6438583;155293182;125199 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00072026);MESH:(6438583);PUBCHEM:(6438583 155293182 125199);PUBMED:(null) 17039430 313.180 751 12.524 731134171279287794 731117972151503850 10112 +1 1 0.260 0.396 -130.590 0.997 0.333 208.725 C19H24O4 [M - H2O + H]+ C19H23O3+ WYHKSOWWTIBYGB InChI=1S/C19H24O4/c1-13(2)4-9-17(20)14(3)5-8-16-12-15(6-10-18(16)21)7-11-19(22)23/h4-7,10-12,17,20-21H,8-9H2,1-3H3,(H,22,23) 3-[4-hydroxy-3-(4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl)phenyl]prop-2-enoic acid CC(=CCC(C(=CCC1=C(C=CC(=C1)C=CC(=O)O)O)C)O)C 4.200 14484645;101526602;162891471;162891472 COCONUT:(CNP0158448);TeroMol:(TKC024636);SUPERNATURAL:(SN0423275);PUBCHEM:(14484645 101526602 162891471 162891472);LOTUS:(Q105322206 Q105322205) 279969794 299.165 752 12.527 731134191730714359 731117972189252590 10113 +1 1 0.144 0.144 -161.024 1.000 1.000 120.799 C20H31NO3 [M + H]+ C20H32NO3+ FDUWUVFJGNLCGB InChI=1S/C20H31NO3/c1-5-8-14-21(15-9-6-2)20(22)13-11-17-10-12-18(24-7-3)19(16-17)23-4/h10-13,16H,5-9,14-15H2,1-4H3 (E)-N,N-dibutyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide CCCCN(CCCC)C(=O)C=CC1=CC(=C(C=C1)OCC)OC 4.600 84370371 PUBCHEM:(84370371) 2 334.238 752 12.527 731134151175988540 731117972227001330 10114 +1 1 0.384 0.444 -43.858 1.000 1.000 267.937 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.416 752 12.528 731134166594250203 731117972268944374 10115 +1 1 0.709 0.709 -253.269 1.000 0.793 115.891 C38H42N2O6 [M + H]+ C38H43N2O6+ DJVLRJCLHYIIKH InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2 1-{2,3-bis[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 6.300 163022556;163022557;163187974 COCONUT:(CNP0299365);SUPERNATURAL:(SN0067672);PUBCHEM:(163022556 163022557 163187974);LOTUS:(Q104982839) 271581186 623.312 752 12.532 731134163511436735 731117972310887418 10116 +1 1 0.713 0.713 -153.182 1.000 1.000 128.978 C24H35NO3 [M + H]+ C24H36NO3+ CXZMPFWKQFDYFJ InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,12-dienamide CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.716 162940511 COCONUT:(CNP0210755);SUPERNATURAL:(SN0058651);PUBCHEM:(162940511);LOTUS:(Q104972196 Q104972195) 271581186 386.269 752 12.535 731134178359273043 731117972348636158 10117 +1 1 0.040 0.040 -590.685 1.000 1.000 56.311 C36H52N2O4 [M + H]+ C36H53N2O4+ PUYWNZLOAVHNOL InChI=1S/C36H52N2O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-23-28-33(39)42-30-36(29-6-4-2)34(40)37(31-24-19-17-20-25-31)38(35(36)41)32-26-21-18-22-27-32/h17-22,24-27H,3-16,23,28-30H2,1-2H3 Hexadecanoic acid, (4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl ester CCCCCCCCCCCCCCCC(=O)OCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CCCC 11.500 3039093 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3039093);DSSTox:(DTXSID80962354) 137506062338 577.401 752 12.535 731134195929212744 731117972386384898 10118 +1 1 0.370 0.370 -172.932 1.000 1.000 143.935 C17H27NO [M + H]+ C17H28NO+ BQSJNUCEQQSAKU InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19) Dodeca-2E,4E,8Z,10E-Tetraenoic Acid 2-Methylbutylamide CCC(C)CNC(=O)C=CC=CCCC=CC=CC 4.600 5367637;162885251;557378;54576105;54576323 COCONUT:(CNP0151615);SUPERNATURAL:(SN0032874);PUBCHEM:(5367637 162885251 557378 54576105 54576323);LOTUS:(Q104944545 Q104944548) 271581186 262.217 752 12.536 731134179474957941 731117972428327942 10119 +1 1 0.023 0.023 -411.290 1.000 1.000 92.502 C22H33NO2 [M + H]+ C22H34NO2+ MEPKCGBXYVZXCP InChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)23-19-18-20-14-16-21(24)17-15-20/h10-17,24H,2-9,18-19H2,1H3,(H,23,25) Tetradeca-2E,4E-Dienoic Acid Tyramide CCCCCCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O 6.800 129637577 COCONUT:(CNP0259873);SUPERNATURAL:(SN0223507);PUBCHEM:(129637577);LOTUS:(Q105162347 Q105162349) 271581186 344.258 752 12.537 731134152342005063 731117972487048202 10120 +1 1 0.066 0.081 -446.154 1.000 1.000 131.175 C33H53N5O5 [M + H]+ C33H54N5O5+ VGMLTLLPMXCNFE InChI=1S/C33H53N5O5/c1-9-22(8)28-33(43)37-27(18-23-13-11-10-12-14-23)31(41)35-25(16-20(4)5)29(39)34-24(15-19(2)3)30(40)36-26(17-21(6)7)32(42)38-28/h10-14,19-22,24-28H,9,15-18H2,1-8H3,(H,34,39)(H,35,41)(H,36,40)(H,37,43)(H,38,42) Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(C)C)CC(C)C)CC2=CC=CC=C2 5.600 11204172;72749504 COCONUT:(CNP0165458);SUPERNATURAL:(SN0389638);PUBCHEM:(11204172 72749504);PUBMED:(null) 3145794 600.414 752 12.538 731134371364367265 731117972528991246 10121 +1 1 0.208 0.208 -384.184 1.000 0.993 280.676 C38H55N3O4 [M + H]+ C38H56N3O4+ QTTCTKVMQOZXHW InChI=1S/C38H55N3O4/c1-23(2)31-27(43)19-38(22-42)18-17-36(9)25(32(31)38)11-12-29-35(8)15-13-24(34(6,7)28(35)14-16-37(29,36)10)26-20-41(40-39-26)21-30(44)45-33(3,4)5/h13,20,22-23,25,28-29H,11-12,14-19,21H2,1-10H3 tert-butyl 2-[4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]triazol-1-yl]acetate CC(C)C1=C2C3CCC4C(C3(CCC2(CC1=O)C=O)C)(CCC5C4(CC=C(C5(C)C)C6=CN(N=N6)CC(=O)OC(C)(C)C)C)C 7.100 126536506 PUBCHEM:(126536506) 2 618.429 752 12.540 731134127511725202 731117972583517202 10122 +1 1 0.044 0.119 -257.637 1.000 1.000 127.806 C26H43NO2 [M + H]+ C26H44NO2+ ZMKZIKHBSPDWEF InChI=1S/C26H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h10-11,18-20,22H,3-9,12-17,21,23H2,1-2H3,(H,27,28) N-[(3-methoxyphenyl)methyl]octadec-9-enimidic acid CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC(=CC=C1)OC 8.500 86237122;73346080;71765533 COCONUT:(CNP0077277);SUPERNATURAL:(SN0474364);PUBCHEM:(86237122 73346080 71765533);LOTUS:(Q105379500);PUBMED:(null) 271581250 402.337 752 12.541 731134182675211923 731117972625460246 10123 +1 1 0.146 0.364 -184.680 1.000 1.000 183.478 C15H21NO [M + H]+ C15H22NO+ FEOFBIPCMIUROD InChI=1S/C15H21NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-3,6-7,9-10,12-13H,4-5,8,11,14H2,1H3 Deca-2E,4E,8Z-Trienoic Acid Piperideide CC=CCCC=CC=CC(=O)N1CCCC=C1 3.200 14427407;14427408;72731316 COCONUT:(CNP0276378);SUPERNATURAL:(SN0083574);PUBCHEM:(14427407 14427408 72731316);LOTUS:(Q104994082 Q104994083) 271581186 232.170 752 12.542 731134128774210729 731117972675791898 10124 +1 1 0.230 0.389 -126.698 1.000 0.500 241.634 C30H46O [M + H]+ C30H47O+ FWBYBHVDDGVPDF InChI=1S/C30H46O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,20-23,25H,1,9-12,14,16-18H2,2-8H3 Glochidone CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C=CC(=O)C5(C)C)C)C)C 9.700 154790394;4106989;124901856;124901901;124901904;163005043;163005044;7099920;7099921;7099922;7099923;146159443;44559199;13942832;139066718;45036072 COCONUT:(CNP0279312);TeroMol:(TKC142100 TKC142098 TKC142099 TKC142093 TKC142096 TKC057241 TKC152665 TKC142097 TKC142094 TKC142095 TKC142101);CHEBI:(67596);SUPERNATURAL:(SN0097085);PUBCHEM:(154790394 4106989 124901856 124901901 124901904 163005043 163005044 7099920 7099921 7099922 7099923 146159443 44559199 13942832 139066718 45036072);LOTUS:(Q105003089 Q105003091 Q105003086 Q105003087 Q105003092 Q27136066);PUBMED:(null);KNAPSACK:(FWBYBHVDDGVPDF-UHFFFAOYSA-N) 279969906 423.363 753 12.547 731134176207595059 731117972713540638 10125 +1 1 0.102 0.102 -79.192 1.000 1.000 186.587 C15H24O [M - H2O + H]+ C15H23+ VMTKSTKUXUTCLL InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,16H,7-11H2,2-5H3 CC1=C(C(CCC1)(C)C)CCC(C)(C#C)O 3.100 1551451;1755742;223682 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247843);BloodExposome:(1551451);PUBCHEM:(1551451 1755742 223682);DSSTox:(DTXSID20279175);PUBMED:(null) 137459925066 203.180 753 12.549 731134129873118382 731117972763872290 10126 +1 1 0.113 0.113 -357.335 0.997 0.999 68.874 C36H40N4O7 [M + H]+ C36H41N4O7+ YUIWPXCIDFVWHE InChI=1S/C36H40N4O7/c1-9-20-16(3)27(15-41)37-26(20)14-25-19(6)29-33(39-25)30(31(34(29)43)36(45)47-8)32-22(11-12-28(42)46-7)18(5)23(38-32)13-24-17(4)21(10-2)35(44)40-24/h10,13,15,18,22,31,37,39H,2,9,11-12,14H2,1,3-8H3,(H,40,44) methyl 6-{5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene}-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylate CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)C(=C4C(C(C(=N4)C=C5C(=C(C(=O)N5)C=C)C)C)CCC(=O)OC)C(C3=O)C(=O)OC)C 3.100 136688788;163033999;135678276 COCONUT:(CNP0313227);SUPERNATURAL:(SN0460529);PUBCHEM:(136688788 163033999 135678276) 3145730 641.298 753 12.549 731134229533976643 731117972805815334 10127 +1 1 0.251 0.251 -95.801 1.000 0.333 294.810 C30H44 [M + H]+ C30H45+ CHBNMKPHUSAEJE InChI=1S/C30H44/c1-16-22-10-19(27(22,4)5)12-24(16)30(15-21-14-26(18(30)3)29(21,8)9)25-13-20-11-23(17(25)2)28(20,6)7/h19-21,24-25H,10-15H2,1-9H3 2,6,6-Trimethyl-3,3-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene CC1=C2CC(C2(C)C)CC1C3(CC4CC(=C3C)C4(C)C)C5CC6CC(=C5C)C6(C)C 6.600 53472035;129638774 TeroMol:(TKC095081);SUPERNATURAL:(SN0045578);PUBCHEM:(53472035 129638774);LOTUS:(Q104958599 Q104958605) 277872642 405.352 753 12.550 731134266359966014 731117972847758378 10128 +1 1 0.054 0.054 -573.317 1.000 1.000 133.242 C38H47N3O6 [M + H]+ C38H48N3O6+ ARSNRURQHQHQLH InChI=1S/C38H47N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7-8,10,12-15,18,20,23,25-26,34,36,40-42,45-46H,2-3,5-6,9,11,16-17,19,21-22,39H2,1H3 COC1=CC(=CC(=C1O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)CCC(=O)C(C(=O)CC5CC6CCCCC6C=C5)O 4.400 163118519;163118520 COCONUT:(CNP0438084);SUPERNATURAL:(SN0013589);PUBCHEM:(163118519 163118520) 3145730 642.354 753 12.550 731134306193271341 731117972889701422 10129 +1 1 0.088 0.088 -220.626 1.000 1.000 153.625 C23H43NO3 [M + H]+ C23H44NO3+ LRQPUGFHAACUMH InChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h11-12,20,22H,4-10,13-19H2,1-3H3,(H,24,25)(H,26,27) 3-Methyl-2-(octadec-9-enoylamino)butanoic acid CCCCCCCCC=CCCCCCCCC(=O)NC(C(C)C)C(=O)O 8.000 5478237;135239967;89833080;437321;46917638;90103497 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD-25762);PUBCHEM:(5478237 135239967 89833080 437321 46917638 90103497);PUBMED:(null) 16779330 382.332 753 12.554 731134154715981162 731117972969393206 10131 +1 1 0.223 0.223 -190.724 1.000 1.000 47.070 C18H27NO [M + H]+ C18H28NO+ SSQIIGCIWQHQGZ InChI=1S/C18H27NO/c1-14(2)16-7-9-17(10-8-16)18(20)15(3)13-19-11-5-4-6-12-19/h7-10,14-15H,4-6,11-13H2,1-3H3 2-methyl-3-(piperidin-1-yl)-1-[4-(propan-2-yl)phenyl]propan-1-one CC(C)C1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 4.100 87827353;194198 COCONUT:(CNP0266115);SUPERNATURAL:(SN0354232);MESH:(194198);PUBCHEM:(87827353 194198);DSSTox:(DTXSID10983431);LOTUS:(Q82970355);PUBMED:(null) 137710534726 274.217 753 12.554 731134230293145678 731117972931644466 10130 +1 1 0.017 0.017 -386.241 1.000 1.000 69.674 C27H43NO5 [M + H]+ C27H44NO5+ ZEZGCEKJLVGIAX InChI=1S/C27H43NO5/c1-10-12-20(4)25(31-7)21(5)17-19(3)14-11-13-18(2)15-16-23-22(6)24(29)26(32-8)27(33-9)28(23)30/h11-12,14-15,17,21,23,25,29-30H,10,13,16H2,1-9H3 piericidin b5 n-oxide CCC=C(C)C(C(C)C=C(C)C=CCC(=CCC1C(=C(C(=C(N1O)OC)OC)O)C)C)OC 6.200 163181314;163181315 COCONUT:(CNP0477456);SUPERNATURAL:(SN0468624);PUBCHEM:(163181314 163181315) 3145730 462.322 753 12.554 731134238639810657 731117973044890682 10132 +1 1 0.163 0.163 -378.426 1.000 0.988 131.540 C26H31N3O2 [M + H]+ C26H32N3O2+ JUXYPBBRJLFDGR InChI=1S/C26H31N3O2/c1-18(2)28-17-20(22-8-3-4-9-24(22)28)7-5-11-25(30)27-14-19-13-21(16-27)23-10-6-12-26(31)29(23)15-19/h3-4,6,8-10,12,17-19,21H,5,7,11,13-16H2,1-2H3 11-{4-[1-(propan-2-yl)-1H-indol-3-yl]butanoyl}-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one CC(C)N1C=C(C2=CC=CC=C21)CCCC(=O)N3CC4CC(C3)C5=CC=CC(=O)N5C4 3.100 100002125;162974272;100625683 COCONUT:(CNP0245938);SUPERNATURAL:(SN0175968);PUBCHEM:(100002125 162974272 100625683) 3145730 418.250 754 12.559 731134142225343720 731117973082639422 10134 +1 1 0.052 0.052 -294.804 0.999 0.998 23.471 C25H36O5 [M + Na]+ C25H36NaO5+ AOJDLUWCHJXNCH InChI=1S/C25H36O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,27,28) Boletinin I CC(=CCCC(=CCOC(=O)C(=CC(=O)O)C)C)CCC=C(C)CCC=C(C)C=O 6.000 85417904;11154271 COCONUT:(CNP0179293);TeroMol:(TKC013189);SUPERNATURAL:(SN0010977);PUBCHEM:(85417904 11154271);LOTUS:(Q77385282 Q103816292);PUBMED:(null) 279969858 439.246 754 12.559 731134142665745663 731117973120388162 10135 +1 2 0.062 0.062 -265.610 0.040 0.031 44.321 C13H23NO7S [M + H]+ C13H24NO7S+ DIISHYBDWUTJIE InChI=1S/C13H23NO7S/c1-11(2)18-8-5-6-13(7-17-22(14,15)16)10(9(8)19-11)20-12(3,4)21-13/h8-10H,5-7H2,1-4H3,(H2,14,15,16) CC1(OC2CCC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C -0.100 9797897;9884234 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(9797897 9884234);PUBMED:(null) 16777282 338.126 754 12.560 731134147640190247 731117973158136902 10136 +1 1 0.038 0.038 -347.193 1.000 0.997 20.541 C30H50N2O2 [M + Na]+ C30H50N2NaO2+ OCNVVYBTRKWBCO InChI=1S/C30H50N2O2/c1-21-19-31-17-9-13-23-11-6-4-8-16-26-28-24(14-10-18-32(28)20-22(2)30(26)34)12-5-3-7-15-25(27(23)31)29(21)33/h21-28H,3-20H2,1-2H3 Petrosin B CC1CN2CCCC3C2C(C1=O)CCCCCC4CCCN5C4C(CCCCC3)C(=O)C(C5)C 6.500 163185349;15837129;5257453;102317422;102317423;10004947;3009290;3009291;10457457;10648066;10790568;11798599;49857059 COCONUT:(CNP0268544);SUPERNATURAL:(SN0261698);MESH:(3009290);PUBCHEM:(163185349 15837129 5257453 102317422 102317423 10004947 3009290 3009291 10457457 10648066 10790568 11798599 49857059);LOTUS:(Q105189472 Q104394639 Q105189476 Q104394641 Q105189475);PUBMED:(null);KNAPSACK:(OCNVVYBTRKWBCO-UHFFFAOYSA-N) 271581270 493.377 754 12.561 731134238887274605 731117973200079946 10137 +1 1 0.045 0.045 -261.324 0.999 0.739 6.184 C15H25NO [M + Na]+ C15H25NNaO+ RRGACHGVTJJFEN InChI=1S/C15H25NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h4-7,11-12,14H,8-10,13H2,1-3H3,(H,16,17) Undeca-2E,7Z,9E-Trienoic Acid Isobutylamide CC=CC=CCCCC=CC(=O)NCC(C)C 4.100 87311063;21044546;10776149;73737618 COCONUT:(CNP0149729);SUPERNATURAL:(SN0333100);PUBCHEM:(87311063 21044546 10776149 73737618);LOTUS:(Q105244009 Q105244008);PUBMED:(null);KNAPSACK:(RRGACHGVTJJFEN-UHFFFAOYSA-N) 271581266 258.183 754 12.561 731134372404554680 731117973283966034 10139 +1 1 0.069 0.069 -251.092 1.000 1.000 152.112 C34H42N2O4 [M + H]+ C34H43N2O4+ SUUSHNJKHBMTFM InChI=1S/C34H42N2O4/c1-2-33(28-6-4-3-5-7-28)34(29-8-12-31(13-9-29)39-26-20-35-16-22-37-23-17-35)30-10-14-32(15-11-30)40-27-21-36-18-24-38-25-19-36/h3-15H,2,16-27H2,1H3 4-[2-[4-[1-[4-(2-Morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]morpholine CCC(=C(C1=CC=C(C=C1)OCCN2CCOCC2)C3=CC=C(C=C3)OCCN4CCOCC4)C5=CC=CC=C5 6.400 24753965 PUBCHEM:(24753965);PUBMED:(null) 66 543.323 754 12.562 731134219350206417 731117973367852122 10141 +1 1 -Infinity -Infinity -204.995 1.000 1.000 76.914 C11H25F2N3 [M + H]+ C11H26F2N3+ BXZNRGLFOHVUNS InChI=1S/C11H25F2N3/c1-4-16(5-2)9-7-14-6-8-15(3)10-11(12)13/h11,14H,4-10H2,1-3H3 N-[2-(diethylamino)ethyl]-N'-(2,2-difluoroethyl)-N'-methylethane-1,2-diamine CCN(CC)CCNCCN(C)CC(F)F 1.500 116318239 PUBCHEM:(116318239) 2 238.208 754 12.563 731134219664779230 731117973409795166 10142 +1 1 0.072 0.072 -214.901 1.000 1.000 91.229 C25H36O5 [M + H]+ C25H37O5+ AOJDLUWCHJXNCH InChI=1S/C25H36O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,27,28) Boletinin I CC(=CCCC(=CCOC(=O)C(=CC(=O)O)C)C)CCC=C(C)CCC=C(C)C=O 6.000 85417904;11154271 COCONUT:(CNP0179293);TeroMol:(TKC013189);SUPERNATURAL:(SN0010977);PUBCHEM:(85417904 11154271);LOTUS:(Q77385282 Q103816292);PUBMED:(null) 279969858 417.264 754 12.563 731134153713542494 731117973451738210 10143 +1 4 0.127 0.127 -161.931 0.021 0.397 47.632 C29H50O16 [M + H]+ C29H51O16+ GYLMGYINAVRWPN InChI=1S/C29H50O16/c30-28(44-24-26-22-40-15-13-36-7-5-32-1-3-34-9-11-38-17-19-42-26)21-29(31)45-25-27-23-41-16-14-37-8-6-33-2-4-35-10-12-39-18-20-43-27/h26-27H,1-20,22-25H2/p+1 Bis(1,4,7,10,13,16-hexaoxacyclooctadecane-2-ylmethoxycarbonyl)carbene C1COCCOCCOC(COCCOCCO1)COC(=[C+]C(=O)OCC2COCCOCCOCCOCCOCCO2)O -1.400 101247043;101247044 PUBCHEM:(101247043 101247044) 2 655.313 754 12.564 731134173623903752 731117973489486950 10144 +1 1 0.340 0.340 -62.867 1.000 1.000 285.988 C15H22O [M + H]+ C15H23O+ WTOYNNBCKUYIKC InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3 Nootkatone CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C 3.900 58721985;9794438;6553902;6569953;51403815;51403816;7567181;60160663;89256616;1760966;20797;1268142;57483265 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013687 HMDB0303909);TeroMol:(TKC033765 TKC133198);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1268142);SUPERNATURAL:(SN0419673);HSDB:(4674-50-4);MESH:(1268142);FooDB:(FDB014799 FDB029762);PUBCHEM:(58721985 9794438 6553902 6569953 51403815 51403816 7567181 60160663 89256616 1760966 20797 1268142 57483265);COCONUT:(CNP0135408);NORMAN:(NS00013048);METACYC:(CPD-18925);CHEBI:(81377 172457);KEGG:(C17914);DSSTox:(DTXSID20904531 DTXSID8047050);LOTUS:(Q417896 Q104667203);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(WTOYNNBCKUYIKC-UHFFFAOYSA-N) 138511911806 219.175 754 12.564 731134154816644467 731117973581761642 10145 +1 1 0.220 0.220 -71.209 1.000 1.000 199.777 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.411 754 12.566 731134198995248991 731117973661453422 10147 +1 1 0.058 0.058 -339.890 1.000 0.009 33.160 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ DNNWPHWLUJWYEP InChI=1S/C38H42N2O6/c1-5-39-15-13-25-20-33(43-3)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-4)37(38)42)14-16-40(6-2)30(36)18-24-9-12-31(41)32(19-24)46-34/h7-12,19-22,29-30,41-42H,5-6,13-18H2,1-4H3 15,30-diethyl-10,25-dimethoxy-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-dodecaene-9,21-diol CCN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)CC)OC 6.700 162876254;162876255;162876256 COCONUT:(CNP0141444);SUPERNATURAL:(SN0070475);PUBCHEM:(162876254 162876255 162876256) 3145730 645.294 754 12.568 731134179290408554 731117973703396466 10148 +1 1 0.781 0.781 -63.010 1.000 1.000 218.228 C15H25NO [M + H]+ C15H26NO+ ZPSGREUUQGTKDE InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3 Neopellitorine B CCCCCC=CC=CC(=O)N1CCCCC1 4.100 21634287;11118018;73816694 COCONUT:(CNP0218603);SUPERNATURAL:(SN0476928);PUBCHEM:(21634287 11118018 73816694);LOTUS:(Q105381159 Q105381161 Q105381157 Q105381158);PUBMED:(null);KNAPSACK:(ZPSGREUUQGTKDE-UHFFFAOYSA-N) 271581266 236.201 754 12.571 731134155710031235 731117973757922422 10149 +1 1 -Infinity -Infinity -190.107 0.667 0.007 32.256 C18H17Br4N3O2 [M + H]+ C18H18Br4N3O2+ ZNLHOUYRRNPLJI InChI=1S/C18H17Br4N3O2/c19-13-5-11(17(26)15(21)7-13)9-24-3-1-23-2-4-25-10-12-6-14(20)8-16(22)18(12)27/h5-10,23,26-27H,1-4H2 Bis[2-(2-hydroxy-3,5-dibromobenzylideneamino)ethyl]amine C1=C(C=C(C(=C1C=NCCNCCN=CC2=C(C(=CC(=C2)Br)Br)O)O)Br)Br 4.400 136593929 PUBCHEM:(136593929);PUBMED:(null) 66 623.814 754 12.571 731134176685745738 731117973804059770 10150 +1 1 0.131 0.190 -352.487 1.000 1.000 84.855 C23H33NO4 [M + Na]+ C23H33NNaO4+ KAXJQWJPQLYJSS InChI=1S/C23H33NO4/c1-6-7-16-10-9-15-12-13(2)8-11-17(15)22(16,4)19(26)18-20(27)23(5,14(3)25)24-21(18)28/h6-7,9-10,13-17,25-26H,8,11-12H2,1-5H3,(H,24,28) 6'-epi-paecilosetin A CC=CC1C=CC2CC(CCC2C1(C)C(=C3C(=O)C(NC3=O)(C)C(C)O)O)C 4.600 156580941 SUPERNATURAL:(SN0180637);PUBCHEM:(156580941);LOTUS:(Q110169417) 269484034 410.231 754 12.571 731134201901901676 731117973883751554 10152 +1 1 0.162 0.162 -276.719 1.000 1.000 137.347 C23H33NO4 [M + H]+ C23H34NO4+ CHLOJJJCGAAANV InChI=1S/C23H33NO4/c1-19(2)17-24-23(25)12-10-8-6-4-3-5-7-9-11-15-26-20-13-14-21-22(16-20)28-18-27-21/h6,8,10,12-14,16,19H,3-5,7,9,11,15,17-18H2,1-2H3,(H,24,25) (2E,4E)-12-(1,3-benzodioxol-5-yloxy)-N-(2-methylpropyl)dodeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCOC1=CC2=C(C=C1)OCO2 6.100 13151926 PUBCHEM:(13151926) 2 388.249 754 12.571 731135047049969487 731117973841808510 10151 +1 1 0.261 0.261 -210.285 1.000 1.000 125.604 C14H27NO [M + H]+ C14H28NO+ VKAMZEDHHWTTNZ InChI=1S/C14H27NO/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(15)16/h2-13H2,1H3 1-octylazepan-2-one CCCCCCCCN1CCCCCC1=O 4.197 2754067 COCONUT:(CNP0047392);NORMAN:(NS00077647);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(2754067);DSSTox:(DTXSID00373009) 137508421634 226.217 754 12.572 731134155978466695 731117973963443338 10154 +1 1 0.060 0.060 -551.771 1.000 0.775 178.670 C36H42N2O6 [M + H]+ C36H43N2O6+ DUDXNMNSLLNROX InChI=1S/C36H42N2O6/c1-4-43-33(40)21-20-31(23-28-16-10-6-11-17-28)37-35(41)30(22-27-14-8-5-9-15-27)24-32(39)34(26(2)3)38-36(42)44-25-29-18-12-7-13-19-29/h5-21,26,30-31,34H,4,22-25H2,1-3H3,(H,37,41)(H,38,42) ethyl (2E,4S)-4-[(2R,5S)-2-benzyl-5-{[(benzyloxy)carbonyl]amino}-6-methyl-4-oxoheptanamido]-5-phenylpent-2-enoate CCOC(=O)C=CC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)CC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3 6.200 15959297 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(15959297);PUBMED:(null) 16777282 599.312 754 12.573 731134212844840859 731117974009580686 10155 +1 1 0.032 0.032 -650.556 1.000 0.918 52.150 C36H45N3O6 [M + H]+ C36H46N3O6+ CJAFWZXVJIQULR InChI=1S/C36H45N3O6/c1-4-25-7-9-33(45-24(2)41)21-32(42)18-26(27-8-10-34(43)35(19-27)44-3)6-5-13-38-36-20-28(11-14-39-36)29(12-15-40)17-31-23-37-22-30(31)16-25/h8,10-11,14,19-20,22,25-26,29,33,40,43H,4,7,9,12-13,15-18,21,23H2,1-3H3,(H,38,39) CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=C(C1)C=NC3)CCO)C4=CC(=C(C=C4)O)OC)OC(=O)C 3.700 163123455;163123456 COCONUT:(CNP0441074);SUPERNATURAL:(SN0047037);PUBCHEM:(163123455 163123456) 3145730 616.339 755 12.576 731134185992906437 731117974047329426 10156 +1 1 0.998 0.998 -20.198 1.000 0.999 166.280 C19H21NO3 [M + H]+ C19H22NO3+ DLKOUKNODPCIHZ InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.829 101878852;10244953;91274708 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0136210);HMDB:(HMDB0034371);CHEBI:(193552);SUPERNATURAL:(SN0068898);FooDB:(FDB012745);PUBCHEM:(101878852 10244953 91274708);DSSTox:(DTXSID801318315);LOTUS:(Q104984412 Q76415328 Q114780500);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 312.160 755 12.579 731134190363371243 731117974085078166 10157 +1 1 0.029 0.029 -481.732 1.000 1.000 33.018 C37H52N2O4 [M + Na]+ C37H52N2NaO4+ HLFDBGBBWUJBTJ InChI=1S/C37H52N2O4/c1-23(40)43-28-13-14-35(6)27(32(28,2)3)12-15-37(8)30(35)26(41)21-24-25-22-34(5,31(42)39-29-11-9-10-20-38-29)17-16-33(25,4)18-19-36(24,37)7/h9-11,20-21,25,27-28,30H,12-19,22H2,1-8H3,(H,38,39,42) 4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(pyridin-2-yl)carbamoyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)NC6=CC=CC=N6)C)C)C)C 7.600 4334412;94855484;94855486;94855487;94855488;129449111;129449112;129449113;129449114 COCONUT:(CNP0017333);TeroMol:(TKC153582 TKC153585 TKC153584 TKC153586 TKC153581 TKC153583 TKC153588 TKC153587);SUPERNATURAL:(SN0128710);PUBCHEM:(4334412 94855484 94855486 94855487 94855488 129449111 129449112 129449113 129449114) 11534338 611.383 755 12.582 731134192770901774 731117974127021210 10158 +1 1 0.076 0.076 -367.299 0.998 0.868 55.947 C34H46O8 [M + H]+ C34H47O8+ ZSPNNRIPLTXTIF InChI=1S/C34H46O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-28,30-31,35,38H,7,12,16-18H2,1-6H3 6-(butan-2-yl)-12',24'-dihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',21'-dione CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=O)C)C(=O)O3)O)C)O)C)C 3.800 102420831;73152345;11953988 COCONUT:(CNP0047857);CHEBI:(138814);KEGG:(C11978);PUBCHEM:(102420831 73152345 11953988) 2097442 583.328 755 12.587 731134165763778000 731117974164769950 10159 +1 1 0.048 0.048 -473.657 1.000 1.000 164.709 C37H52N2O4 [M + H]+ C37H53N2O4+ HLFDBGBBWUJBTJ InChI=1S/C37H52N2O4/c1-23(40)43-28-13-14-35(6)27(32(28,2)3)12-15-37(8)30(35)26(41)21-24-25-22-34(5,31(42)39-29-11-9-10-20-38-29)17-16-33(25,4)18-19-36(24,37)7/h9-11,20-21,25,27-28,30H,12-19,22H2,1-8H3,(H,38,39,42) 4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(pyridin-2-yl)carbamoyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)NC6=CC=CC=N6)C)C)C)C 7.600 4334412;94855484;94855486;94855487;94855488;129449111;129449112;129449113;129449114 COCONUT:(CNP0017333);TeroMol:(TKC153582 TKC153585 TKC153584 TKC153586 TKC153581 TKC153583 TKC153588 TKC153587);SUPERNATURAL:(SN0128710);PUBCHEM:(4334412 94855484 94855486 94855487 94855488 129449111 129449112 129449113 129449114) 11534338 589.401 755 12.587 731134170583033319 731117974206712994 10160 +1 1 0.251 0.251 -68.605 1.000 1.000 180.790 C15H22O [M - H2O + H]+ C15H21+ JIJQKFPGBBEJNF InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3 Curlone CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 4.000 9815837;14287405;162999608;10921989;196216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037068);TeroMol:(TKC042728 TKC136005);BloodExposome:(196216);SUPERNATURAL:(SN0166318);MESH:(196216);FooDB:(FDB016052);PUBCHEM:(9815837 14287405 162999608 10921989 196216);COCONUT:(CNP0273254);CHEBI:(176639);DSSTox:(DTXSID001002746 DTXSID301318158);LOTUS:(Q67879736 Q105129135);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JIJQKFPGBBEJNF-UHFFFAOYSA-N) 138310320254 201.164 755 12.587 731134193454573348 731117974244461734 10161 +1 1 0.073 0.073 -672.224 1.000 1.000 124.125 C38H49N3O6 [M + H]+ C38H50N3O6+ KAEFKXWEJJRUDR InChI=1S/C38H49N3O6/c1-5-27-10-12-35(47-26(2)42)23-34(43)20-29(30-11-13-36(44)37(21-30)46-4)8-6-15-40-38-22-31(14-16-41-38)28(9-7-17-45-3)19-33-25-39-24-32(33)18-27/h11,13-14,16,21-22,24,27-29,35,44H,5,7,9-10,12,15,17-20,23,25H2,1-4H3,(H,40,41) CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=C(C1)C=NC3)CCCOC)C4=CC(=C(C=C4)O)OC)OC(=O)C 4.600 163141717;163141718 COCONUT:(CNP0452652);SUPERNATURAL:(SN0180104);PUBCHEM:(163141717 163141718) 3145730 644.370 755 12.589 731134418877443367 731117974282210474 10162 +1 1 0.032 0.032 -768.250 1.000 0.291 132.582 C34H43N5O5 [M + Na]+ C34H43N5NaO5+ DTWGYWUIWVOFBV InChI=1S/C34H43N5O5/c1-23(40)39(14-10-11-15-44-22-24-12-8-7-9-13-24)31-20-30-26(21-35-31)18-29(25-16-27(42-5)19-28(17-25)43-6)32(36-30)37-33(41)38-34(2,3)4/h7-9,12-13,16-17,19-21,29H,10-11,14-15,18,22H2,1-6H3,(H2,36,37,38,41) N-[4-(benzyloxy)butyl]-N-[2-[[(tert-butylamino)carbonyl]amino]-3-(3,5-dimethoxyphenyl)-3,4-dihydro-1,6-naphthyridin-7-yl]acetamide CC(=O)N(CCCCOCC1=CC=CC=C1)C2=NC=C3CC(C(=NC3=C2)NC(=O)NC(C)(C)C)C4=CC(=CC(=C4)OC)OC 4.100 5330161 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5330161);PUBMED:(null) 16777282 624.316 755 12.589 731134255068899534 731117974328347822 10163 +1 1 0.966 0.966 -134.578 1.000 1.000 138.528 C38H42N2O6 [M + H]+ C38H43N2O6+ DJVLRJCLHYIIKH InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2 1-{2,3-bis[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 6.300 163022556;163022557;163187974 COCONUT:(CNP0299365);SUPERNATURAL:(SN0067672);PUBCHEM:(163022556 163022557 163187974);LOTUS:(Q104982839) 271581186 623.312 756 12.594 731134374241659852 731117974412233910 10165 +1 1 -Infinity -Infinity -240.989 1.000 1.000 115.865 C12H29N5O7 [M + H]+ C12H30N5O7+ YHKXDYNOSXFUIK InChI=1S/C12H29N5O7/c13-7-3-1-6-11(14)12(18)15-8-4-2-5-10(24-17(21)22)9-23-16(19)20/h10-11,19-22H,1-9,13-14H2,(H,15,18) 2,6-diamino-N-[5,6-bis[(dihydroxyamino)oxy]hexyl]hexanamide C(CCN)CC(C(=O)NCCCCC(CON(O)O)ON(O)O)N -1.900 89081134 PUBCHEM:(89081134) 2 356.213 756 12.596 731134180682917499 731117974449982650 10166 +1 1 0.701 0.701 -126.785 1.000 1.000 111.187 C22H27NO3 [M + Na]+ C22H27NNaO3+ NYSPLUVUHIKYHV InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2 1-[(2E,4E,10E)-10-(3,4-Methylenedioxyphenyl)-2,4,10-Undecatrienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.100 50994145;75597680 COCONUT:(CNP0085239);CHEBI:(70089);SUPERNATURAL:(SN0258788);PUBCHEM:(50994145 75597680);PUBMED:(null) 3145826 376.189 756 12.602 731134377811012596 731117974491925694 10167 +1 1 0.030 0.030 -429.923 1.000 1.000 111.573 C28H39NO4 [M + H]+ C28H40NO4+ VWVSRQXJHVBOPN InChI=1S/C28H39NO4/c1-21(2)9-7-11-23(5)13-15-25(16-14-24(6)12-8-10-22(3)4)28(30)33-27-19-17-26(18-20-27)29(31)32/h9-10,13-14,17-20,25H,7-8,11-12,15-16H2,1-6H3 (4-Nitrophenyl) 2-(3,7-dimethylocta-2,6-dienyl)-5,9-dimethyldeca-4,8-dienoate CC(=CCCC(=CCC(CC=C(C)CCC=C(C)C)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])C)C 9.100 86739207;54415097 TeroMol:(TKC071348);PUBCHEM:(86739207 54415097) 8388610 454.296 756 12.602 731134386933623884 731117974533868738 10168 +1 1 0.735 0.735 -73.902 1.000 1.000 179.831 C22H27NO3 [M + H]+ C22H28NO3+ NYSPLUVUHIKYHV InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2 1-[(2E,4E,10E)-10-(3,4-Methylenedioxyphenyl)-2,4,10-Undecatrienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.100 50994145;75597680 COCONUT:(CNP0085239);CHEBI:(70089);SUPERNATURAL:(SN0258788);PUBCHEM:(50994145 75597680);PUBMED:(null) 3145826 354.207 756 12.604 731134228137273399 731117974705835214 10171 +1 1 0.449 0.449 -182.501 1.000 1.000 123.988 C33H38N2O6 [M + H]+ C33H39N2O6+ CFMGHURNJYGOCF InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2 1-[4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 5.200 73100953;11786264 COCONUT:(CNP0422168);SUPERNATURAL:(SN0044337);PUBCHEM:(73100953 11786264);LOTUS:(Q104956733 Q104956731) 271581186 559.281 756 12.604 731134268750719330 731117974747778258 10172 +1 1 0.473 0.473 -235.271 0.710 0.298 22.445 C22H27NO3 [M + K]+ C22H27KNO3+ SKMKGLSIZVBHQB InChI=1S/C22H27NO3/c1-15(2)23(16(3)4)13-14-25-22(24)21-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)21/h5-12,15-16,21H,13-14H2,1-4H3 2-[(Diisopropyl)amino]ethyl 9H-xanthene-9-carboxylate CC(C)N(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C 4.878 83364 NORMAN:(NS00051098);PUBCHEM:(83364);DSSTox:(DTXSID70928126) 137439215618 392.163 756 12.606 731134183312746140 731117974785526998 10173 +1 1 0.332 0.332 -174.105 1.000 1.000 157.640 C17H25NO [M + H]+ C17H26NO+ AMSXTZUCNOKUEN InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2 3-Hydroxyphencyclidine C1CCC(CC1)(C2=CC(=CC=C2)O)N3CCCCC3 4.204 133277 NORMAN:(NS00067978);MESH:(133277);PUBCHEM:(133277);DSSTox:(DTXSID20229918);PUBMED:(null) 137439215686 260.201 756 12.608 731134187121174224 731117974823275738 10174 +1 1 0.075 0.075 -696.160 1.000 0.942 104.502 C43H54N2O6 [M + H]+ C43H55N2O6+ WIPLSVDGSQXXJV InChI=1S/C43H54N2O6/c1-3-9-30(26-46)31-21-33(43(17-7-8-18-43)32-16-19-45-40(44)24-32)20-28-12-14-34(27-10-5-4-6-11-27)35-25-38(48)39(51-2)23-29(35)13-15-37(47)42(50)41(49)36(28)22-31/h4-6,10-11,16,23-25,28,30-31,33-34,36,42,45-46,48,50H,3,7-9,13,15,17-22,26,44H2,1-2H3 CCCC(CO)C1CC(CC2C#CC(C3=CC(=C(C=C3CCC(=O)C(C(=O)C2C1)O)OC)O)C4=CC=CC=C4)C5(CCCC5)C6=CCNC(=C6)N 7.600 163173537;163173538 COCONUT:(CNP0472555);SUPERNATURAL:(SN0411273);PUBCHEM:(163173537 163173538) 3145730 695.406 757 12.609 731134183451158182 731117974861024478 10175 +1 1 0.065 0.065 -444.665 0.976 0.874 68.716 C35H48O9 [M + H]+ C35H49O9+ MNORASHQNOFFJC InChI=1S/C35H48O9/c1-6-35(2,3)34(38)43-23-13-11-9-7-8-10-12-22-41-29-18-16-28(17-19-29)33(37)44-30-20-14-27(26-31(30)40-5)15-21-32(36)42-25-24-39-4/h14-21,26H,6-13,22-25H2,1-5H3 [2-methoxy-4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-[9-(2,2-dimethylbutanoyloxy)nonoxy]benzoate CCC(C)(C)C(=O)OCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C=CC(=O)OCCOC)OC 8.100 132270398 PUBCHEM:(132270398) 2 613.338 757 12.610 731134187301529301 731117974907161826 10176 +1 1 -Infinity -Infinity -425.227 1.000 0.773 129.134 C17H28N3O5 [M + H]+ C17H29N3O5+ ULPGCQBVEJPDDF InChI=1S/C17H28N3O5/c1-15(2,3)25-14(23)18-19-9-11-10(8-12(19)13(21)22)16(4,5)20(24)17(11,6)7/h12H,8-9H2,1-7H3,(H,18,23)(H,21,22) [1,1,3,3-Tetramethyl-2,3,4,5,6,7-hexahydro-5-(tert-butoxycarbonylamino)-6-carboxy-1H-pyrrolo[3,4-c]pyridine-2-yloxy]radical CC1(C2=C(CN(C(C2)C(=O)O)NC(=O)OC(C)(C)C)C(N1[O])(C)C)C -1.000 101265222 PUBCHEM:(101265222) 2 355.210 757 12.610 731134277936245150 731117974949104870 10177 +1 1 0.417 0.417 -116.378 1.000 1.000 91.825 C14H29NO [M + H]+ C14H30NO+ JIOJLCAPGHFHDI InChI=1S/C14H29NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h13H,4-12H2,1-3H3,(H,15,16) Tetrahydropellitorine CCCCCCCCCC(=O)NCC(C)C 4.900 3613503 COCONUT:(CNP0308804);SUPERNATURAL:(SN0166464);MESH:(3613503);PUBCHEM:(3613503);DSSTox:(DTXSID0044070);LOTUS:(Q27893473);PUBMED:(null) 137710534726 228.233 757 12.611 731134194641561407 731117975032990954 10178 +1 1 0.214 0.214 -274.918 1.000 1.000 96.770 C26H29NO4 [M + H]+ C26H30NO4+ SKTKLAIYDVFVFX InChI=1S/C26H29NO4/c1-3-29-24-11-6-22(7-12-24)18-27(17-21-4-9-23(28-2)10-5-21)15-14-20-8-13-25-26(16-20)31-19-30-25/h4-13,16H,3,14-15,17-19H2,1-2H3 (2-Benzo[1,3]dioxol-5-yl-ethyl)-(4-ethoxy-benzyl)-(4-methoxy-benzyl)-amine CCOC1=CC=C(C=C1)CN(CCC2=CC3=C(C=C2)OCO3)CC4=CC=C(C=C4)OC 5.300 6968852;1119867 SUPERNATURAL:(SN0348223);PUBCHEM:(6968852 1119867) 1048578 420.218 757 12.613 731134194515732276 731117975074933998 10180 +1 1 0.420 0.420 -140.602 1.000 1.000 96.676 C34H38N2O6 [M + H]+ C34H39N2O6+ MWYIPUPDBMGRSR InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2 Pipercyclobutanamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7 4.900 15508396;162909726;162909727;162909728;66575631;73087998;131751971;131752845;11757741;122385044 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0178463);HMDB:(HMDB0036360 HMDB0040522);CHEBI:(66757);SUPERNATURAL:(SN0237590);MESH:(11757741 131752845);FooDB:(FDB015235 FDB020288);PUBCHEM:(15508396 162909726 162909727 162909728 66575631 73087998 131751971 131752845 11757741 122385044);LOTUS:(Q105173878 Q105173871 Q27135383 Q105173872);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 571.281 757 12.615 731134276220774803 731117975116877042 10181 +1 1 0.069 0.069 -159.100 1.000 0.500 187.750 C17H27N [M + H]+ C17H28N+ JVYTXGYBNLKTIK InChI=1S/C17H27N/c1-14(2)8-7-11-17(5,18-6)16(4)12-9-15(3)10-13-16/h8-9H,7,10-13H2,1-5H3 CC1=CCC(CC1)(C)C(C)(CCC=C(C)C)[N+]#[C-] 0.000 SUPERNATURAL:(SN0176781) 1048576 246.222 757 12.618 731134188140390112 731117975192374518 10182 +1 1 0.037 0.037 -504.945 0.991 0.036 52.143 C30H39N5O5 [M + Na]+ C30H39N5NaO5+ YVBYTKCYPFMUBG InChI=1S/C30H39N5O5/c1-17(2)25-27(37)32-19(4)28(38)35-15-7-8-23(34-35)26(36)31-18(3)22-12-11-21-10-9-20(16-24(21)33-22)13-14-30(5,6)29(39)40-25/h9-14,16-19,23,25,34H,7-8,15H2,1-6H3,(H,31,36)(H,32,37) CC1C2=NC3=C(C=CC(=C3)C=CC(C(=O)OC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)N1)C)C(C)C)(C)C)C=C2 4.000 118175676;118175758;118175866;130196150;123389978;123442632;72705166 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(118175676 118175758 118175866 130196150 123389978 123442632 72705166);PUBMED:(null) 16777282 572.285 757 12.622 731134224257542147 731117975288843518 10185 +1 1 0.049 0.049 -64.730 1.000 1.000 151.962 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 757 12.623 731134228628006976 731117975347563778 10186 +1 1 0.437 0.437 -251.426 1.000 0.999 117.687 C26H29NO5 [M + H]+ C26H30NO5+ XHWDMVJCCDHQOJ InChI=1S/C26H29NO5/c1-30-20-9-7-19(8-10-20)25-21-4-2-3-13-26(21,29)14-15-27(25)24(28)12-6-18-5-11-22-23(16-18)32-17-31-22/h5-12,16,21,25,29H,2-4,13-15,17H2,1H3 1-[4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-3-(2H-1,3-benzodioxol-5-yl)prop-2-en-1-one COC1=CC=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O 4.100 6574977;163031338;163031339;163031340;163031341;155901664;51444880;51444881;51444882;51444883;129894552;4837096;6216940;1794337;25573238 COCONUT:(CNP0310009);SUPERNATURAL:(SN0430628);PUBCHEM:(6574977 163031338 163031339 163031340 163031341 155901664 51444880 51444881 51444882 51444883 129894552 4837096 6216940 1794337 25573238) 3145730 436.213 757 12.624 731134242678925424 731117975393701126 10187 +1 1 0.222 0.222 -276.654 1.000 0.871 22.567 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ WXSSVJXPONXCFP InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2 Dipiperamide A C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 4.800 85117276;10348020 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0226335);HMDB:(HMDB0039456);SUPERNATURAL:(SN0422849);FooDB:(FDB019057);PUBCHEM:(85117276 10348020);LOTUS:(Q105314902 Q105314903 Q105314901);PUBCHEMANNOTATIONDRUG:(null) 858783754 593.263 758 12.625 731134225943652374 731117975435644170 10188 +1 1 0.146 0.502 -204.475 1.000 1.000 199.660 C20H35NO2 [M + H]+ C20H36NO2+ KRDUNUMTOBLEPM InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,12-13,22H,2-5,8,11,14-19H2,1H3,(H,21,23) N-(2-hydroxyethyl)octadeca-6,9,12-trienamide CCCCCC=CCC=CCC=CCCCCC(=O)NCCO 5.000 5283445;101659795;78382209 COCONUT:(CNP0346830);CHEBI:(165585);LIPIDMAPS:(LMFA08040003);SUPERNATURAL:(SN0193195);PUBCHEM:(5283445 101659795 78382209);DSSTox:(DTXSID001202613);PUBMED:(null) 139589582946 322.274 758 12.628 731134185036605105 731117975473392910 10189 +1 1 0.285 0.285 -72.496 1.000 1.000 214.973 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.410 758 12.631 731134209837524851 731117975519530258 10190 +1 1 0.255 0.255 -329.666 1.000 0.955 126.687 C21H23NO3 [M + H]+ C21H24NO3+ QMNOZJIYDNZIST InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3 1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3 4.000 3059679 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3059679);DSSTox:(DTXSID90998260) 137506062338 338.176 758 12.632 731134293287397888 731117975557278998 10191 +1 1 0.314 0.314 -249.432 1.000 1.000 186.380 C23H27NO3 [M + H]+ C23H28NO3+ VKZWGSCBNWRZOB InChI=1S/C23H27NO3/c1-26-22-18-20(11-13-23(25)24-15-6-3-7-16-24)10-12-21(22)27-17-14-19-8-4-2-5-9-19/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3 (E)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]-1-piperidin-1-ylprop-2-en-1-one COC1=C(C=CC(=C1)C=CC(=O)N2CCCCC2)OCCC3=CC=CC=C3 4.600 72202987 PUBCHEM:(72202987) 2 366.207 758 12.632 731134253420538042 731117975599222042 10192 +1 1 -Infinity -Infinity -189.599 0.997 1.000 82.393 C18H17Br4N3O2 [M + H]+ C18H18Br4N3O2+ ZNLHOUYRRNPLJI InChI=1S/C18H17Br4N3O2/c19-13-5-11(17(26)15(21)7-13)9-24-3-1-23-2-4-25-10-12-6-14(20)8-16(22)18(12)27/h5-10,23,26-27H,1-4H2 Bis[2-(2-hydroxy-3,5-dibromobenzylideneamino)ethyl]amine C1=C(C=C(C(=C1C=NCCNCCN=CC2=C(C(=CC(=C2)Br)Br)O)O)Br)Br 4.400 136593929 PUBCHEM:(136593929);PUBMED:(null) 66 623.814 758 12.633 731134211976619914 731117975674719518 10193 +1 1 -Infinity -Infinity -254.079 1.000 1.000 196.427 C10H23N2O2 [M + H]+ C10H24N2O2+ QBVJVHCAXOSFOO InChI=1S/C10H23N2O2/c1-4-8(11)6-14-10(13)9(12)5-7(2)3/h7-11,13H,4-6,12H2,1-3H3 CCC(COC(C(CC(C)C)N)O)[NH] 0.400 59565238 PUBCHEM:(59565238) 2 204.183 758 12.635 731134194842888001 731117975712468258 10195 +1 1 0.070 0.070 -63.553 1.000 0.500 207.616 C15H24O [M + H]+ C15H25O+ YHRUHBBTQZKMEX InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3 Farnesal CC(=CCCC(=CCCC(=CC=O)C)C)C 4.900 21596343;15559233;5280598;5365890;118289636;159218295;88248030;10537023;68150 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0060356);MiMeDB:(MMDBc0048256);TeroMol:(TKC034645);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);LIPIDMAPS:(LMPR0103010007 LMPR0103010012);SUPERNATURAL:(SN0450717 SN0450718);MESH:(5280598);FooDB:(FDB014515);PUBCHEM:(21596343 15559233 5280598 5365890 118289636 159218295 88248030 10537023 68150);COCONUT:(CNP0146703);NORMAN:(NS00012479 NS00086026);PLANTCYC:(2-TRANS6-TRANS-FARNESAL);CHEBI:(24012 35968 15894);KEGG:(C03461);DSSTox:(DTXSID60880981 DTXSID80862062);LOTUS:(Q27109827 Q27273366 Q27279009 Q27098285);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(YHRUHBBTQZKMEX-UHFFFAOYSA-N) 141729071486 221.190 758 12.635 731134212605765526 731117975787965734 10196 +1 1 0.573 0.573 -459.414 1.000 0.993 101.198 C40H49N3O6 [M + H]+ C40H50N3O6+ RBRAOIZRWRYBRL InChI=1S/C40H49N3O6/c1-40(2,3)49-39(45)42-19-17-32(29-10-7-9-27(21-29)28-13-16-36-37(22-28)48-26-47-36)34(25-42)38(44)43(31-14-15-31)24-30-23-41(18-8-20-46-4)35-12-6-5-11-33(30)35/h5-7,9-13,16,21-23,31-35H,8,14-15,17-20,24-26H2,1-4H3 tert-butyl (3R,4S)-4-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[cyclopropyl-[[1-(3-methoxypropyl)-3a,7a-dihydroindol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(C(C1)C(=O)N(CC2=CN(C3C2C=CC=C3)CCCOC)C4CC4)C5=CC=CC(=C5)C6=CC7=C(C=C6)OCO7 5.700 70647421 PUBCHEM:(70647421) 2 668.370 758 12.637 731134305950001698 731117975825714474 10198 +1 1 0.043 0.043 -405.911 1.000 1.000 179.308 C24H36N2O3 [M + H]+ C24H37N2O3+ OBFRMRSEZDCZBP InChI=1S/C24H36N2O3/c1-5-17(6-2)24(28)26-11-9-19-14-23(27)25-21-13-18(16(3)4)7-8-22(21)29-12-10-20(19)15-26/h7-8,13,16-17,19-20H,5-6,9-12,14-15H2,1-4H3,(H,25,27) (5R,10S)-7-(2-ethylbutanoyl)-16-propan-2-yl-2-oxa-7,13-diazatricyclo[12.4.0.05,10]octadeca-1(14),15,17-trien-12-one CCC(CC)C(=O)N1CCC2CC(=O)NC3=C(C=CC(=C3)C(C)C)OCCC2C1 4.200 137954536 SUPERNATURAL:(SN0260721);PUBCHEM:(137954536) 1048578 401.281 758 12.637 731134197355276115 731117975867657518 10199 +1 1 0.165 0.165 -128.330 1.000 1.000 211.945 C19H22O3 [M + H]+ C19H23O3+ ZKBCBIRBLMTSPC InChI=1S/C19H22O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-10,12-13,21-22H,11H2,1-3H3 Auroglaucin CC=CC=CC=CC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O 5.400 6434324;38868 COCONUT:(CNP0280659);CHEBI:(68191);SUPERNATURAL:(SN0472503);PUBCHEM:(6434324 38868);DSSTox:(DTXSID501126018);LOTUS:(Q27136685 Q105378324);PUBMED 137710534754 299.165 758 12.638 731134216472913841 731117975913794866 10200 +1 1 0.015 0.015 -320.668 1.000 0.999 96.808 C37H46N2O6 [M + H]+ C37H47N2O6+ XEWBZAIDLNFHEQ InChI=1S/C37H46N2O6/c1-7-42-34-22-28(20-30(24-38)36(40)26(3)4)14-16-32(34)44-18-12-10-9-11-13-19-45-33-17-15-29(23-35(33)43-8-2)21-31(25-39)37(41)27(5)6/h14-17,20-23,26-27H,7-13,18-19H2,1-6H3 2-[[4-[7-[4-(2-Cyano-4-methyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]heptoxy]-3-ethoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile CCOC1=C(C=CC(=C1)C=C(C#N)C(=O)C(C)C)OCCCCCCCOC2=C(C=C(C=C2)C=C(C#N)C(=O)C(C)C)OCC 8.400 139830851 PUBCHEM:(139830851) 2 615.343 758 12.638 731134266037004582 731117975955737910 10201 +1 1 0.422 0.422 -239.003 1.000 1.000 123.977 C17H29NO [M + H]+ C17H30NO+ SXQKVUQFXDWGFG InChI=1S/C17H29NO/c1-3-18-17(19)13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15/h9,13,15-16H,3-8,10-12H2,1-2H3,(H,18,19) Propanamide, 2-(4-cyclohexyl-1-cyclohexen-1-yl)-N-ethyl- CCNC(=O)C(C)C1=CCC(CC1)C2CCCCC2 4.600 206764 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(206764);DSSTox:(DTXSID30951339) 137506062338 264.232 758 12.639 731134195589474115 731117976001875258 10202 +1 1 0.068 0.068 -267.753 0.962 0.279 58.247 C28H30N2O2 [M + H]+ C28H31N2O2+ HXGBXQDTNZMWGS InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31) C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5 4.600 22842821;38988098;25150919;25150921;25150922;25150923;25151118;25151120;25151121;25151123;25151310;25151311;25151312;25151313;25151503;25151505;25151506;25151683;25151684;25151685;25151686;25151871;25151872;25151873;25151874;25152070;25152071;25152072;25152073;25152277;25152278;25152279;25152280;25152475;25152476;25152478;25152479;25152676;25152677;25152678;25152679;25152887;25152888;25152889;25152890;25153102;25153103;25153104;25153105;25153305;25153306;25153307;25153308;25153513;25153514;25153515;25153516;25153722;25153723;25153724;25153725;25153928;25153929;25153930;25153932;72054;444031;46780562;49849643;57539204;68734414 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0448955);NORMAN:(NS00007299);HMDB:(HMDB0014639);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(444030 10173934 444031);CHEBI:(31455 391960);SUPERNATURAL:(SN0137994);MESH:(444031);PUBCHEM:(22842821 38988098 25150919 25150921 25150922 25150923 25151118 25151120 25151121 25151123 25151310 25151311 25151312 25151313 25151503 25151505 25151506 25151683 25151684 25151685 25151686 25151871 25151872 25151873 25151874 25152070 25152071 25152072 25152073 25152277 25152278 25152279 25152280 25152475 25152476 25152478 25152479 25152676 25152677 25152678 25152679 25152887 25152888 25152889 25152890 25153102 25153103 25153104 25153105 25153305 25153306 25153307 25153308 25153513 25153514 25153515 25153516 25153722 25153723 25153724 25153725 25153928 25153929 25153930 25153932 72054 444031 46780562 49849643 57539204 68734414);DSSTox:(DTXSID00675656 DTXSID2048290 DTXSID20678700 DTXSID50861320 DTXSID9046780);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996270 427.239 758 12.640 731134221661267938 731117976048012606 10203 +1 1 0.818 0.818 -54.162 1.000 1.000 182.434 C15H25NO [M + H]+ C15H26NO+ ZPSGREUUQGTKDE InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3 Neopellitorine B CCCCCC=CC=CC(=O)N1CCCCC1 4.100 21634287;11118018;73816694 COCONUT:(CNP0218603);SUPERNATURAL:(SN0476928);PUBCHEM:(21634287 11118018 73816694);LOTUS:(Q105381159 Q105381161 Q105381157 Q105381158);PUBMED:(null);KNAPSACK:(ZPSGREUUQGTKDE-UHFFFAOYSA-N) 271581266 236.201 758 12.641 731134222302996460 731117976085761346 10204 +1 1 0.200 0.200 -130.503 1.000 0.927 148.716 C17H21NO2 [M + H]+ C17H22NO2+ UKTCSGVWRZSZJD InChI=1S/C17H21NO2/c1-15(2)14-18-17(19)11-7-13-20-12-6-10-16-8-4-3-5-9-16/h3-5,7-9,11,15H,12-14H2,1-2H3,(H,18,19) N-(2-methylpropyl)-4-(3-phenylprop-2-ynoxy)but-2-enamide CC(C)CNC(=O)C=CCOCC#CC1=CC=CC=C1 2.900 54358411;70372314 PUBCHEM:(54358411 70372314) 2 272.165 759 12.645 731134249444337820 731117976123510086 10205 +1 1 0.020 0.020 -459.818 1.000 1.000 27.951 C32H38N2O6 [M + H]+ C32H39N2O6+ IMMMALLSYWTSAX InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,35H,13-18H2,1-4H3,(H,34,39)(H,37,38) (2R)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid CC(C)CC(=NCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O 5.200 137238785;135638422;135742651 COCONUT:(CNP0462579);PUBCHEM:(137238785 135638422 135742651);DSSTox:(DTXSID10679802) 137441050626 547.281 759 12.646 731134287088216530 731117976161258826 10206 +1 1 0.072 0.072 -558.720 1.000 1.000 89.565 C34H58N2O2 [M + H]+ C34H59N2O2+ QLZQXTNKCAWWES InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O 11.274 179357 COCONUT:(CNP0463787);LIPIDMAPS:(LMFA08020350);SUPERNATURAL:(SN0309076);PUBCHEM:(179357);DSSTox:(DTXSID50175499) 139589582850 527.458 759 12.648 731134251277248680 731117976211590478 10207 +1 1 0.073 0.075 -320.347 1.000 1.000 74.931 C33H41NO5 [M + H]+ C33H42NO5+ ZHPGUAPMGHAFIL InChI=1S/C33H41NO5/c1-25(2)33(35)39-19-12-10-8-6-4-5-7-9-11-18-37-30-16-15-28(23-32(30)36-3)29(24-34)21-26-13-14-27-17-20-38-31(27)22-26/h13-16,21-23H,1,4-12,17-20H2,2-3H3 11-[4-[1-Cyano-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate CC(=C)C(=O)OCCCCCCCCCCCOC1=C(C=C(C=C1)C(=CC2=CC3=C(CCO3)C=C2)C#N)OC 8.600 123990586;90271222 PUBCHEM:(123990586 90271222) 2 532.306 759 12.648 731134256499157211 731117976253533522 10208 +1 1 0.727 0.910 -49.402 1.000 1.000 195.032 C22H29NO3 [M + H]+ C22H30NO3+ RPOYGOULCHMVBB InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24) Retrofractamide B CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2 5.420 5372162;585120;12940598 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0219431);HMDB:(HMDB0033449);CHEBI:(174775);SUPERNATURAL:(SN0331785);FooDB:(FDB011487);PUBCHEM:(5372162 585120 12940598);DSSTox:(DTXSID001318630);LOTUS:(Q76305617 Q105242870);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 356.222 759 12.650 731134456382909932 731117976303865174 10209 +1 1 0.041 0.041 -622.610 1.000 0.884 128.141 C33H41N5O5 [M + Na]+ C33H41N5NaO5+ RGOPCAMSXJGAMS InChI=1S/C33H41N5O5/c1-22(39)38(13-10-14-43-21-23-11-8-7-9-12-23)30-19-29-25(20-34-30)17-28(24-15-26(41-5)18-27(16-24)42-6)31(35-29)36-32(40)37-33(2,3)4/h7-9,11-12,15-16,18-20,28H,10,13-14,17,21H2,1-6H3,(H2,35,36,37,40) N-[3-(benzyloxy)propyl]-N-[2-[[(tert-butylamino)carbonyl]amino]-3-(3,5-dimethoxyphenyl)-3,4-dihydro-1,6-naphthyridin-7-yl]acetamide CC(=O)N(CCCOCC1=CC=CC=C1)C2=NC=C3CC(C(=NC3=C2)NC(=O)NC(C)(C)C)C4=CC(=CC(=C4)OC)OC 3.700 5330160 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5330160);PUBMED:(null) 16777282 610.301 759 12.651 731134345439374153 731117976345808218 10210 +1 1 0.256 0.256 -175.014 1.000 1.000 41.390 C24H32O6 [M + Na]+ C24H32NaO6+ MCHZHRAQUKACRL InChI=1S/C24H32O6/c1-13-9-16(10-18(25-4)21(13)28-7)22-14(2)15(3)23(30-22)17-11-19(26-5)24(29-8)20(12-17)27-6/h9-12,14-15,22-23H,1-8H3 (2S,3S,4R,5R)-2-(3,4-dimethoxy-5-methyl-phenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran CC1C(C(OC1C2=CC(=C(C(=C2)C)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.700 86576126 PUBCHEM:(86576126);PUBMED 66 439.210 759 12.654 731134213067138982 731117976429694306 10212 +1 1 0.949 0.949 -23.363 1.000 1.000 218.385 C21H27NO3 [M + H]+ C21H28NO3+ PKLGRWSJBLGIBF InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2 Pipernonaline C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3 4.800 9974595;71319353 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030339);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(9974595);SUPERNATURAL:(SN0287816);MESH:(9974595);PUBCHEM:(9974595 71319353);GNPS:(CCMSLIB00000848519);COCONUT:(CNP0342237);CHEBI:(174598);DSSTox:(DTXSID30749379);LOTUS:(Q82698889 Q76414906);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137832173678 342.207 759 12.654 731134218754615239 731117976475831654 10213 +1 1 0.209 0.209 -270.180 1.000 1.000 65.053 C26H39NO6 [M + H]+ C26H40NO6+ OXWFTNMEIGYZLV InChI=1S/C26H39NO6/c1-18(13-19-14-24(31-5)26(33-7)25(15-19)32-6)21-17-23(30-4)22(29-3)16-20(21)9-11-27(2)10-8-12-28/h14-18,28H,8-13H2,1-7H3 3-[2-[4,5-dimethoxy-2-[(2R)-1-(3,4,5-trimethoxyphenyl)propan-2-yl]phenyl]ethyl-methylamino]propan-1-ol CC(CC1=CC(=C(C(=C1)OC)OC)OC)C2=CC(=C(C=C2CCN(C)CCCO)OC)OC 4.300 118215511 PUBCHEM:(118215511) 2 462.286 759 12.654 731134222571431920 731117976513580394 10214 +1 1 0.003 0.003 -173.435 1.000 1.000 159.983 C12H15O3 [M]+ C12H16O3+ MYWPPWSBEZRAQI InChI=1S/C12H15O3/c1-6-9-7(2)8(3)11(14-4)12(15-5)10(9)13/h1,6,8H,2-5H3 CC1C(=C(C(=O)C(=C1OC)OC)C=[CH])C 2.000 59805269 PUBCHEM:(59805269) 2 208.110 759 12.655 731134254490085573 731117976555523438 10215 +1 1 0.141 0.141 -164.562 1.000 1.000 93.617 C14H16O2 [M + H]+ C14H17O2+ VSRNNNRDQPCMCV InChI=1S/C14H16O2/c1-5-11-6-7-12-13(15)8(2)10(4)16-14(12)9(11)3/h6-7H,5H2,1-4H3 Spiciferone F CCC1=C(C2=C(C=C1)C(=O)C(=C(O2)C)C)C 3.500 139589528 COCONUT:(CNP0073523);SUPERNATURAL:(SN0399019);PUBCHEM:(139589528);LOTUS:(Q104199758) 271581186 217.123 759 12.655 731134349033892692 731117976593272178 10216 +1 1 0.254 0.254 -205.279 1.000 1.000 184.704 C24H32O6 [M + H]+ C24H33O6+ JEJFTTRHGBKKEI InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3 Wuweizisu A CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC 5.300 9802006;23259451;5316571;10884218;43595;155256 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251013);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(155256 10884218 9802006 43595);SUPERNATURAL:(SN0163212);MESH:(43595 155256 9802006 10884218);FooDB:(FDB029996);PUBCHEM:(9802006 23259451 5316571 10884218 43595 155256);GNPS:(CCMSLIB00000848874);COCONUT:(CNP0260426);CHEBI:(80818);KEGG:(C16951);DSSTox:(DTXSID10219222 DTXSID20976773);LOTUS:(Q15410931 Q104390679 Q104397517 Q27149861);PUBMED:(null);KNAPSACK:(JEJFTTRHGBKKEI-UHFFFAOYSA-N) 138335490430 417.228 759 12.656 731134259430975729 731117976635215222 10217 +1 1 0.243 0.243 -207.485 1.000 0.500 187.499 C24H32O6 [M + H3N + H]+ C24H36NO6+ JEJFTTRHGBKKEI InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3 Wuweizisu A CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC 5.300 9802006;23259451;5316571;10884218;43595;155256 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0251013);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(155256 10884218 9802006 43595);SUPERNATURAL:(SN0163212);MESH:(43595 155256 9802006 10884218);FooDB:(FDB029996);PUBCHEM:(9802006 23259451 5316571 10884218 43595 155256);GNPS:(CCMSLIB00000848874);COCONUT:(CNP0260426);CHEBI:(80818);KEGG:(C16951);DSSTox:(DTXSID10219222 DTXSID20976773);LOTUS:(Q15410931 Q104390679 Q104397517 Q27149861);PUBMED:(null);KNAPSACK:(JEJFTTRHGBKKEI-UHFFFAOYSA-N) 138335490430 434.255 759 12.656 731134266750036306 731117976677158266 10218 +1 1 0.066 0.066 -272.433 1.000 0.999 54.235 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.279 759 12.656 731134227831089185 731117976714907006 10219 +1 1 0.158 0.158 -154.609 1.000 1.000 173.274 C15H20O3 [M + H]+ C15H21O3+ KIDINSSIUWCEBX InChI=1S/C15H20O3/c1-10(16-4)12-8-11-6-7-15(2,3)18-13(11)9-14(12)17-5/h6-10H,1-5H3 7-methoxy-6-(1-methoxyethyl)-2,2-dimethyl-2H-chromene CC(C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC)OC 2.900 14427467;162953649 COCONUT:(CNP0224453);SUPERNATURAL:(SN0186272);PUBCHEM:(14427467 162953649);DSSTox:(DTXSID40560158);LOTUS:(Q82443155 Q105141464);PUBMED:(null) 137710534722 249.149 759 12.656 731134271711897981 731117976756850050 10220 +1 1 0.749 0.749 -165.628 1.000 1.000 130.033 C21H27NO3 [M + Na]+ C21H27NNaO3+ PKLGRWSJBLGIBF InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2 Pipernonaline C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3 4.800 9974595;71319353 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0030339);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(9974595);SUPERNATURAL:(SN0287816);MESH:(9974595);PUBCHEM:(9974595 71319353);GNPS:(CCMSLIB00000848519);COCONUT:(CNP0342237);CHEBI:(174598);DSSTox:(DTXSID30749379);LOTUS:(Q82698889 Q76414906);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137832173678 364.189 759 12.658 731134330356656773 731117976798793094 10221 +1 1 0.180 0.237 -153.344 0.938 0.040 67.619 C22H29NO3 [M + Na]+ C22H29NNaO3+ RPOYGOULCHMVBB InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24) Retrofractamide B CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2 5.420 5372162;585120;12940598 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0219431);HMDB:(HMDB0033449);CHEBI:(174775);SUPERNATURAL:(SN0331785);FooDB:(FDB011487);PUBCHEM:(5372162 585120 12940598);DSSTox:(DTXSID001318630);LOTUS:(Q76305617 Q105242870);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 378.205 760 12.661 731134340792085246 731117976844930442 10222 +1 1 0.829 0.829 -56.277 1.000 1.000 213.081 C16H27NO [M + H]+ C16H28NO+ BIALAUUMSWBKIU InChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,17,18) Dodeca-2E,4E,8Z-Trienoic Acid Isobutylamide CCCC=CCCC=CC=CC(=O)NCC(C)C 4.500 53344166;15609889;15609890;71339374 COCONUT:(CNP0258229);LIPIDMAPS:(LMFA08020381);SUPERNATURAL:(SN0026081);PUBCHEM:(53344166 15609889 15609890 71339374);DSSTox:(DTXSID20766818);LOTUS:(Q104936338);PUBMED:(null) 139858018370 250.217 760 12.664 731134256192973015 731117976891067790 10223 +1 1 0.212 0.212 -81.812 1.000 1.000 185.478 C15H24O [M - H2O + H]+ C15H23+ DGKLUHYAEJEIKG InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h5-6,12-14,16H,7-9H2,1-4H3 CC1=CCC(CC2C1CC=C2C)C(C)(C)O 3.672 TeroMol:(TKC035338) 8388608 203.180 760 12.664 731134223083137019 731117976937205138 10224 +1 1 0.372 0.372 -95.708 1.000 1.000 170.487 C36H40N2O6 [M + H]+ C36H41N2O6+ QFSZYBIYCZLMMS InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2 Pipercyclobutanamide B C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 5.600 15508395;162927966;162927967;131751972 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197790);HMDB:(HMDB0036361);CHEBI:(191772);SUPERNATURAL:(SN0304174);MESH:(15508395);FooDB:(FDB015236);PUBCHEM:(15508395 162927966 162927967 131751972);LOTUS:(Q105219749);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 597.297 760 12.665 731134306658839096 731117976987536790 10225 +1 1 0.058 0.058 -493.425 0.990 0.788 29.802 C34H38N4O8 [M + H]+ C34H39N4O8+ YPLJVRLRZHFNIJ InChI=1S/C34H38N4O8/c1-6-18-14(2)22(38-33(18)44)11-21-16(4)20(7-8-26(41)42)30(36-21)28-29(34(45)46)32(43)27-17(5)23(37-31(27)28)12-24-19(9-10-39)15(3)25(13-40)35-24/h6,13,22,28-29,35-37,39H,1,7-12H2,2-5H3,(H,38,44)(H,41,42)(H,45,46) 6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid CC1=C(C(=O)NC1CC2=C(C(=C(N2)C3C(C(=O)C4=C3NC(=C4C)CC5=C(C(=C(N5)C=O)C)CCO)C(=O)O)CCC(=O)O)C)C=C 2.600 162934060;100917761 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0204090);HMDB:(HMDB0040917);CHEBI:(168121);SUPERNATURAL:(SN0456761);FooDB:(FDB020756);PUBCHEM:(162934060 100917761);PUBCHEMANNOTATIONDRUG:(null) 590348330 631.278 760 12.666 731134249326897297 731117977067228570 10226 +1 1 0.313 0.313 -236.183 1.000 0.978 81.814 C20H25NO [M + H]+ C20H26NO+ IDYRINHETITPHK InChI=1S/C20H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h4-5,8-11,14-15,17-18H,2-3,12-13,16,19H2,1H3 Hexadeca-2Z,6Z,8Z,12E-Tetraenoic-10-Ynoic Acid 2,3-Didehydropyrrolidide CCCC=CC#CC=CC=CCCC=CC(=O)N1CCC=C1 4.900 163026643 COCONUT:(CNP0304420);SUPERNATURAL:(SN0143062);PUBCHEM:(163026643);LOTUS:(Q105111614 Q105111615 Q105111616) 271581186 296.201 760 12.672 731134253013690543 731117977109171614 10227 +1 1 0.411 0.422 -35.286 1.000 1.000 270.379 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.416 760 12.675 731134397004147903 731117977205640610 10228 +1 1 0.056 0.056 -548.369 1.000 1.000 133.300 C38H47N3O6 [M + H]+ C38H48N3O6+ ARSNRURQHQHQLH InChI=1S/C38H47N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7-8,10,12-15,18,20,23,25-26,34,36,40-42,45-46H,2-3,5-6,9,11,16-17,19,21-22,39H2,1H3 COC1=CC(=CC(=C1O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)CCC(=O)C(C(=O)CC5CC6CCCCC6C=C5)O 4.400 163118519;163118520 COCONUT:(CNP0438084);SUPERNATURAL:(SN0013589);PUBCHEM:(163118519 163118520) 3145730 642.355 761 12.676 731134463181876761 731117977260166566 10229 +1 1 0.576 0.576 -149.675 1.000 1.000 67.547 C21H31NO3 [M + H]+ C21H32NO3+ UNEKCRZMXAQWOZ InChI=1S/C21H31NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h12-13,16H,1-11,14-15,17H2 9-(1,3-Benzodioxol-5-yl)-1-piperidin-1-ylnonan-1-one C1CCN(CC1)C(=O)CCCCCCCCC2=CC3=C(C=C2)OCO3 5.300 10593646 PUBCHEM:(10593646) 2 346.238 761 12.677 731134225280952331 731117977306303914 10230 +1 1 0.069 0.069 -420.304 1.000 1.000 38.849 C36H42N2O6 [M + Na]+ C36H42N2NaO6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 621.295 761 12.677 731134244868352123 731117977344052654 10231 +1 1 0.031 0.031 -438.844 1.000 1.000 92.494 C23H38N2O3 [M + H]+ C23H39N2O3+ UYNCFCUHRNOSCN InChI=1S/C23H38N2O3/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26) N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]decanamide CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O 4.200 6603971;6610216;15389176;141603822;140085513;3129;11618055;11957678 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0135507);NORMAN:(NS00016767);HMDB:(HMDB0247335);BloodExposome:(16760605 3129);CHEBI:(94987 156332);SUPERNATURAL:(SN0383558);MESH:(3129 6610216);PUBCHEM:(6603971 6610216 15389176 141603822 140085513 3129 11618055 11957678);DSSTox:(DTXSID401017468);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137496887406 391.296 761 12.678 731134259091237094 731117977385995698 10232 +1 1 0.405 0.405 -198.350 1.000 1.000 136.254 C20H33NO2 [M + H]+ C20H34NO2+ BSEHZAIYCIVZNE InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,12-13,22H,2,5,8,11,14-19H2,1H3,(H,21,23) (6Z,9Z,12Z,15E)-N-(2-hydroxyethyl)octadeca-6,9,12,15-tetraenamide CCC=CCC=CCC=CCC=CCCCCC(=O)NCCO 4.300 5283448;44373351 CHEBI:(137734);LIPIDMAPS:(LMFA08040006);PUBCHEM:(5283448 44373351);PUBMED:(null) 2147483746 320.259 761 12.680 731134247095527558 731117977427938742 10233 +1 1 0.483 0.483 -185.258 1.000 1.000 195.360 C23H25NO3 [M + H]+ C23H26NO3+ QYEPEFYDOQRRCE InChI=1S/C23H25NO3/c25-23(11-9-20-8-10-21-22(16-20)27-17-26-21)24-14-12-19(13-15-24)7-6-18-4-2-1-3-5-18/h1-5,8-11,16,19H,6-7,12-15,17H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one C1CN(CCC1CCC2=CC=CC=C2)C(=O)C=CC3=CC4=C(C=C3)OCO4 5.121 33309490 PUBCHEM:(33309490) 2 364.191 761 12.681 731134323058567802 731117977465687482 10234 +1 1 0.060 0.060 -489.981 1.000 1.000 125.448 C36H42N2O6 [M + H]+ C36H43N2O6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 599.312 761 12.682 731134340175522543 731117977507630526 10235 +1 1 0.254 0.254 -155.247 1.000 1.000 192.360 C20H20O7 [M + H]+ C20H21O7+ JOVBAVJQHJYOID InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3 Balanophonin B COC1=C(C=CC(=C1)C2C3COC(C3C(=O)O2)C4=CC(=C(C=C4)O)OC)O 2.000 14237632;14237633;102144768;101649606;162936374;10022149;10248680;44578390;11014163 COCONUT:(CNP0206510);SUPERNATURAL:(SN0171235);MESH:(44578390);PUBCHEM:(14237632 14237633 102144768 101649606 162936374 10022149 10248680 44578390 11014163);LOTUS:(Q104399168 Q105132545);PUBMED:(null) 271581254 373.129 761 12.684 731134361423866763 731117977549573570 10236 +1 1 0.210 0.210 -366.349 0.999 0.879 33.415 C27H29NO6 [M + Na]+ C27H29NNaO6+ FWECLVZZSJBAKG InChI=1S/C27H29NO6/c1-30-22-8-4-18(5-9-22)12-21(13-19-7-11-24-26(15-19)34-17-33-24)28-27(29)16-20-6-10-23(31-2)25(14-20)32-3/h4-11,14-15,21H,12-13,16-17H2,1-3H3,(H,28,29) N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-(3,4-dimethoxyphenyl)acetamide COC1=CC=C(C=C1)CC(CC2=CC3=C(C=C2)OCO3)NC(=O)CC4=CC(=C(C=C4)OC)OC 4.800 46286301;92865433;92865434 SUPERNATURAL:(SN0097157);PUBCHEM:(46286301 92865433 92865434) 1048578 486.189 761 12.686 731134260211116290 731117977625071050 10238 +1 1 0.137 0.137 -247.476 1.000 0.981 43.746 C27H29NO6 [M + H]+ C27H30NO6+ VJBQFDNMKFMGBN InChI=1S/C27H29NO6/c1-5-34-27(31)24-15(2)28-20-12-18(16-9-10-22(32-3)23(14-16)33-4)13-21(30)26(20)25(24)17-7-6-8-19(29)11-17/h6-11,14,18,24-25,29H,5,12-13H2,1-4H3 ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate CCOC(=O)C1C(C2=C(CC(CC2=O)C3=CC(=C(C=C3)OC)OC)N=C1C)C4=CC(=CC=C4)O 3.300 7909719;7909720;7909792;7909793;75647206 PUBCHEM:(7909719 7909720 7909792 7909793 75647206) 2 464.207 761 12.686 731134295661373963 731117977587322310 10237 +1 1 0.242 0.242 -199.119 1.000 1.000 146.502 C23H30O3 [M + H]+ C23H31O3+ BXENSVBWXKDKHS InChI=1S/C23H30O3/c1-8-17(6)23(25)26-22-19(11-9-15(2)3)13-21(18(7)24)14-20(22)12-10-16(4)5/h8-10,13-14H,11-12H2,1-7H3 4-acetyl-2,6-bis(3-methylbut-2-en-1-yl)phenyl 2-methylbut-2-enoate CC=C(C)C(=O)OC1=C(C=C(C=C1CC=C(C)C)C(=O)C)CC=C(C)C 6.400 162865224 COCONUT:(CNP0128601);SUPERNATURAL:(SN0037914);PUBCHEM:(162865224);LOTUS:(Q104947894 Q104947893) 271581186 355.227 761 12.687 731134479267032709 731117977662819790 10239 +1 1 0.360 0.360 -225.709 1.000 1.000 46.809 C24H31NO7 [M + H]+ C24H32NO7+ KFXUEQBGZABXKN InChI=1S/C24H31NO7/c1-26-18-10-14(11-19(27-2)23(18)30-5)16-8-9-17(22(16)25-32-7)15-12-20(28-3)24(31-6)21(13-15)29-4/h10-13,16-17H,8-9H2,1-7H3 (2S,5S)-N-methoxy-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentan-1-imine COC1=CC(=CC(=C1OC)OC)C2CCC(C2=NOC)C3=CC(=C(C(=C3)OC)OC)OC 4.200 15045001;18646862 PUBCHEM:(15045001 18646862) 2 446.218 761 12.687 731134266309634354 731117977704762834 10240 +1 1 0.093 0.093 -288.914 1.000 1.000 27.709 C23H32O5 [M + Na]+ C23H32NaO5+ OEMOEHNEHVNPSL InChI=1S/C23H32O5/c1-15(2)6-11-21(25)17(4)8-10-19-13-20(23(26)27)12-18(22(19)28-5)9-7-16(3)14-24/h6-8,12-13,21,24-25H,9-11,14H2,1-5H3,(H,26,27) 3-(4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl)-5-(4-hydroxy-3-methylbut-2-en-1-yl)-4-methoxybenzoic acid CC(=CCC(C(=CCC1=CC(=CC(=C1OC)CC=C(C)CO)C(=O)O)C)O)C 4.800 75111111;162859843;162859844;45360110 COCONUT:(CNP0122795);TeroMol:(TKC023782);SUPERNATURAL:(SN0263271);PUBCHEM:(75111111 162859843 162859844 45360110) 11534338 411.215 762 12.692 731134287356651997 731117977742511574 10241 +1 1 0.609 0.609 -91.397 1.000 1.000 165.560 C22H24O7 [M + H]+ C22H25O7+ ISBKEYQPAWAMRF InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3 4-methoxy-6-[5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C 4.100 74317763;162852256;162852257;641713;24796714 COCONUT:(CNP0114716);CHEBI:(69323);SUPERNATURAL:(SN0153839);PUBCHEM:(74317763 162852256 162852257 641713 24796714);LOTUS:(Q105119373 Q27137665 Q105119374);PUBMED:(null) 271581282 401.160 762 12.693 731134315055835729 731117977784454618 10242 +1 1 0.127 0.127 -281.205 1.000 0.997 111.852 C32H38N2O4 [M + H]+ C32H39N2O4+ SBGMUNNMJOEMFN InChI=1S/C32H38N2O4/c1-3-26(24-25-8-6-5-7-9-25)31(28-12-16-30(17-13-28)38-32(35)33-4-2)27-10-14-29(15-11-27)37-23-20-34-18-21-36-22-19-34/h5-17H,3-4,18-24H2,1-2H3,(H,33,35) [4-[(Z)-2-benzyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]but-1-enyl]phenyl] N-ethylcarbamate CCC(=C(C1=CC=C(C=C1)OCCN2CCOCC2)C3=CC=C(C=C3)OC(=O)NCC)CC4=CC=CC=C4 7.000 155805536 PUBCHEM:(155805536) 2 515.291 762 12.697 731134506722947044 731117977826397662 10243 +1 1 0.340 0.340 -163.219 1.000 1.000 140.110 C34H40N2O6 [M + H]+ C34H41N2O6+ RUHWSOMSOZCJEE InChI=1S/C34H40N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)32(34(38)36-17-5-2-6-18-36)26(27)10-7-23-8-13-28-30(19-23)41-21-39-28/h8-9,11-14,19-20,25-27,32H,1-7,10,15-18,21-22H2 1-[4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(piperidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7 5.500 102293745;11330591;72804071 COCONUT:(CNP0285577);SUPERNATURAL:(SN0335508);PUBCHEM:(102293745 11330591 72804071);LOTUS:(Q105245626 Q105245627) 271581186 573.297 762 12.699 731134528122286198 731117977864146402 10244 +1 1 0.053 0.053 -518.880 1.000 0.618 17.612 C34H40N2O6 [M + Na]+ C34H40N2NaO6+ HWIVJZAKSPXJMJ InChI=1S/C34H40N2O6/c1-6-35(7-2)18-19-36-31(25-14-17-28(41-8-3)29(21-25)40-5)30(33(38)34(36)39)32(37)27-16-15-26(20-23(27)4)42-22-24-12-10-9-11-13-24/h9-17,20-21,31,37H,6-8,18-19,22H2,1-5H3 (4E,5R)-1-[2-(diethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione CCN(CC)CCN1C(C(=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)O)C(=O)C1=O)C4=CC(=C(C=C4)OCC)OC 5.900 4018296;5908753;97958533;97958534;5988294;5988295;98378473;98378474;3737178 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(4018296 5908753 97958533 97958534 5988294 5988295 98378473 98378474 3737178) 67108866 595.279 762 12.699 731134538545131671 731117977901895142 10245 +1 1 0.145 0.145 -171.851 1.000 1.000 114.407 C17H25NO [M + H]+ C17H26NO+ HTEAEKZTQDWCBO InChI=1S/C17H25NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h13-14,16H,5,9-12,15H2,1-3H3,(H,18,19) N-(2-methylbutyl)dodec-2-en-8,10-diynamide CCC(C)CNC(=O)C=CCCCCC#CC#CC 4.500 14259838;162882058;162882059;71339781 COCONUT:(CNP0147972);SUPERNATURAL:(SN0134756);PUBCHEM:(14259838 162882058 162882059 71339781);DSSTox:(DTXSID50767131);LOTUS:(Q105033391 Q105033390 Q105033389);PUBMED:(null) 137710534722 260.201 762 12.701 731134539866337442 731117977939643882 10246 +1 1 0.065 0.065 -352.645 1.000 0.506 16.567 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ SYHMSAYQDYUEPQ InChI=1S/C34H42N2O4/c1-34(2,3)40-33(39)36-30(22-25-15-8-5-9-16-25)31(37)23-27(21-24-13-6-4-7-14-24)32(38)35-29-20-12-18-26-17-10-11-19-28(26)29/h4-11,13-17,19,27,29-31,37H,12,18,20-23H2,1-3H3,(H,35,38)(H,36,39) tert-butyl N-[(2S,3S,5S)-5-benzyl-3-hydroxy-6-oxo-1-phenyl-6-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]hexan-2-yl]carbamate CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)C(=O)NC3CCCC4=CC=CC=C34)O 6.200 5327472;5479245;6326373;453008 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5327472 5479245 6326373 453008);PUBMED:(null) 16777282 565.304 762 12.705 731134268838799725 731117978019335666 10248 +1 1 0.150 0.150 -197.886 1.000 1.000 190.856 C16H25NO [M + H]+ C16H26NO+ JWOSQNYJGWMFTO InChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h6-10,13H,2-5,11-12,14-15H2,1H3 1-[(2E,4E,6E)-2,4,6-Dodecatrienoyl]Pyrrolidine CCCCCC=CC=CC=CC(=O)N1CCCC1 4.400 50994143;75597679 COCONUT:(CNP0408144);CHEBI:(70087);SUPERNATURAL:(SN0177226);PUBCHEM:(50994143 75597679);PUBMED:(null) 3145826 248.201 762 12.705 731134269824461176 731117978161942014 10251 +1 1 0.075 0.075 -534.486 1.000 1.000 125.883 C50H67N3O5 [M + H]+ C50H68N3O5+ POAKMYCZMZCTPZ InChI=1S/C50H67N3O5/c1-36(50(52-2)25-7-8-26-50)28-38(17-11-27-54)16-10-18-45(55)34-46(56)24-23-41-32-48(58-3)47(57)31-43(41)30-44-35-53-49(51)33-42(44)22-21-40-15-9-14-39(29-40)20-19-37-12-5-4-6-13-37/h4-6,9,12-15,23-24,29,31-33,35-36,38,49,52-54,57H,7-8,10-11,16-22,25-28,30,34,51H2,1-3H3 CC(CC(CCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CNC(C=C2CCC3=CC=CC(=C3)CCC4=CC=CC=C4)N)O)OC)CCCO)C5(CCCC5)NC 8.300 163157091;163157092 COCONUT:(CNP0462225);SUPERNATURAL:(SN0290630);PUBCHEM:(163157091 163157092) 3145730 790.516 763 12.709 731134281123916220 731117978250022406 10253 +1 1 0.136 0.136 -383.657 1.000 0.989 271.508 C38H55N3O4 [M + H]+ C38H56N3O4+ QTTCTKVMQOZXHW InChI=1S/C38H55N3O4/c1-23(2)31-27(43)19-38(22-42)18-17-36(9)25(32(31)38)11-12-29-35(8)15-13-24(34(6,7)28(35)14-16-37(29,36)10)26-20-41(40-39-26)21-30(44)45-33(3,4)5/h13,20,22-23,25,28-29H,11-12,14-19,21H2,1-10H3 tert-butyl 2-[4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]triazol-1-yl]acetate CC(C)C1=C2C3CCC4C(C3(CCC2(CC1=O)C=O)C)(CCC5C4(CC=C(C5(C)C)C6=CN(N=N6)CC(=O)OC(C)(C)C)C)C 7.100 126536506 PUBCHEM:(126536506) 2 618.429 763 12.712 731134376905042914 731117978291965450 10254 +1 1 0.033 0.033 -464.077 1.000 0.297 156.230 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ YDOTUXAWKBPQJW InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38) Alpha-Ergocryptine CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O 2.700 124541932;6602163;6604259;6604677;6852403;5317166;129635148;7067460;7067461;7067462;7067463;7067464;7067465;7067466;7067467;7148724;138969770;10875520;99049;134551;164640;441288;12309767;12309768;12309771;11885591;54502730;71316400 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0248211);MiMeDB:(MMDBc0005128);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6852403 54502730 134551 12309767 99049);SUPERNATURAL:(SN0447463);MESH:(134551 12309767);PUBCHEM:(124541932 6602163 6604259 6604677 6852403 5317166 129635148 7067460 7067461 7067462 7067463 7067464 7067465 7067466 7067467 7148724 138969770 10875520 99049 134551 164640 441288 12309767 12309768 12309771 11885591 54502730 71316400);GNPS:(CCMSLIB00003136974);COCONUT:(CNP0200787);NORMAN:(NS00014991 NS00080398);CHEBI:(95175 10276);KEGG:(C07545);DSSTox:(DTXSID00891859 DTXSID70893244);LOTUS:(Q104201595 Q27271391 Q5385811);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YDOTUXAWKBPQJW-UHFFFAOYSA-N) 138906177918 598.300 763 12.715 731134334689372839 731117978333908494 10255 +1 1 0.022 0.022 -546.885 1.000 1.000 140.225 C33H41NO5 [M + H]+ C33H42NO5+ VKEQSYCXRIUDTA InChI=1S/C33H41NO5/c1-21-26-13-14-28(38-20-23-9-11-24(12-10-23)32(3,4)5)22(2)30(26)39-31(36)27(21)18-29(35)34-17-16-33(37)15-7-6-8-25(33)19-34/h9-14,25,37H,6-8,15-20H2,1-5H3 3-[2-(4a-hydroxy-decahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC3=CC=C(C=C3)C(C)(C)C)CC(=O)N4CCC5(CCCCC5C4)O 5.700 6570650;16400291;124357443;1764425;3772661 COCONUT:(CNP0380969);SUPERNATURAL:(SN0392505);PUBCHEM:(6570650 16400291 124357443 1764425 3772661) 3145730 532.306 763 12.716 731134341333150470 731117978371657234 10256 +1 1 0.053 0.053 -205.087 1.000 0.895 98.234 C18H17NO5 [M + H]+ C18H18NO5+ KPRNAGMFHZZQLJ InChI=1S/C18H17NO5/c1-23-14-7-3-12(4-8-14)11-16(18(21)22)19-17(20)13-5-9-15(24-2)10-6-13/h3-11H,1-2H3,(H,19,20)(H,21,22) 2-[(4-Methoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid COC1=CC=C(C=C1)C=C(C(=O)O)NC(=O)C2=CC=C(C=C2)OC 2.900 40473492;72154317 SUPERNATURAL:(SN0192051);PUBCHEM:(40473492 72154317) 1048578 328.118 763 12.716 731134316142160488 731117978413600278 10257 +1 1 0.057 0.057 -364.300 1.000 1.000 194.604 C33H59N3O3 [M + K]+ C33H59KN3O3+ YQIYSDNENIVBIR InChI=1S/C33H59N3O3/c1-21(26(19-37)35-4)7-5-8-22-13-25-29-23(9-10-24(36-29)18-34-3)15-33-27(16-31(25,33)14-22)32(39)12-6-11-30(2,20-32)17-28(33)38/h21-29,34-39H,5-20H2,1-4H3 6-[6-hydroxy-4-methyl-5-(methylamino)hexyl]-19-methyl-11-[(methylamino)methyl]-10-azahexacyclo[17.3.1.0²,¹⁶.0⁴,⁸.0⁴,¹⁶.0⁹,¹⁴]tricosane-1,17-diol CC(CCCC1CC2C3C(CCC(N3)CNC)CC45C2(C1)CC4C6(CCCC(C6)(CC5O)C)O)C(CO)NC 4.100 163100281;163100282 COCONUT:(CNP0421086);SUPERNATURAL:(SN0457471);PUBCHEM:(163100281 163100282) 3145730 584.419 763 12.717 731134330809641616 731117978451349018 10258 +1 1 0.463 0.463 -117.289 1.000 1.000 172.364 C17H27NO [M + H]+ C17H28NO+ BQSJNUCEQQSAKU InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19) Dodeca-2E,4E,8Z,10E-Tetraenoic Acid 2-Methylbutylamide CCC(C)CNC(=O)C=CC=CCCC=CC=CC 4.600 5367637;162885251;557378;54576105;54576323 COCONUT:(CNP0151615);SUPERNATURAL:(SN0032874);PUBCHEM:(5367637 162885251 557378 54576105 54576323);LOTUS:(Q104944545 Q104944548) 271581186 262.217 763 12.718 731134261964335392 731117978489097758 10259 +1 1 0.058 0.154 -232.686 1.000 0.500 120.455 C18H29NO2 [M + H]+ C18H30NO2+ GXRQZKLWHNBLTO InChI=1S/C18H29NO2/c1-4-17(20)13-11-9-7-5-6-8-10-12-14-18(21)19-15-16(2)3/h7-14,16-17,20H,4-6,15H2,1-3H3,(H,19,21) 12-hydroxy-N-(2-methylpropyl)tetradeca-2,4,8,10-tetraenamide CCC(C=CC=CCCC=CC=CC(=O)NCC(C)C)O 3.900 101153416;162845438;162845439 COCONUT:(CNP0106518);SUPERNATURAL:(SN0118115);PUBCHEM:(101153416 162845438 162845439);LOTUS:(Q104667824) 271581186 292.228 763 12.720 731134379086081035 731117978531040802 10260 +1 1 0.816 0.923 -95.653 1.000 1.000 87.407 C26H37NO3 [M + H]+ C26H38NO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 412.285 763 12.724 731134276073974152 731117978568789542 10261 +1 1 0.155 0.155 -390.069 1.000 1.000 130.024 C26H35NO4 [M + H]+ C26H36NO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 426.265 763 12.724 731134286169663943 731117978606538282 10262 +1 1 0.383 0.383 -143.641 1.000 1.000 153.904 C14H14O3 [M + H]+ C14H15O3+ MAUYXMGQVSFHJC InChI=1S/C14H14O3/c1-10(2)7-12(15)5-3-11-4-6-13-14(8-11)17-9-16-13/h3-8H,9H2,1-2H3 1-(1,3-Benzodioxol-5-yl)-5-methyl-1,4-hexadien-3-one CC(=CC(=O)C=CC1=CC2=C(C=C1)OCO2)C 3.261 6446308 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6446308) 67108866 231.102 763 12.724 731134383565597734 731117978652675630 10263 +1 1 0.092 0.129 -191.274 1.000 1.000 102.557 C22H22O6 [M + H]+ C22H23O6+ HRGIEWFDJLXCFI InChI=1S/C22H22O6/c1-4-25-16-7-5-15(6-8-16)11-20-22(24)18-10-9-17(12-19(18)28-20)26-13-21(23)27-14(2)3/h5-12,14H,4,13H2,1-3H3 propan-2-yl 2-({2-[(4-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl}oxy)acetate CCOC1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC(=O)OC(C)C 4.600 17592889;5266588 COCONUT:(CNP0058984);SUPERNATURAL:(SN0133260);PUBCHEM:(17592889 5266588) 3145730 383.150 763 12.725 731134338179033778 731117978698812978 10264 +1 1 0.378 0.641 -120.533 1.000 1.000 175.123 C18H27NO [M + H]+ C18H28NO+ JMJYEEGIQCTDMB InChI=1S/C18H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h3-4,6-7,10-12,15H,2,5,8-9,13-14,16-17H2,1H3 Tetradeca-2E,4E,8Z,11Z-Tetraenoic Acid Pyrrolidide CCC=CCC=CCCC=CC=CC(=O)N1CCCC1 4.300 162999634 COCONUT:(CNP0273292);SUPERNATURAL:(SN0169381);PUBCHEM:(162999634);LOTUS:(Q105131485 Q105131484) 271581186 274.217 764 12.727 731134280536713653 731117978740756022 10265 +1 3 0.077 0.077 -356.617 0.012 0.015 33.426 C34H29N11O6 [M + H]+ C34H30N11O6+ TYTTWEGYXSNOBA InChI=1S/C34H29N11O6/c1-17-29(32(48)44(42-17)23-9-4-20(35)5-10-23)40-38-26-13-8-22(16-25(26)34(50)51)37-31(47)19-3-14-28(46)27(15-19)39-41-30-18(2)43-45(33(30)49)24-11-6-21(36)7-12-24/h3-16,29-30,46H,35-36H2,1-2H3,(H,37,47)(H,50,51) Benzoic acid, 2-((1-(4-aminophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-5-((3-((1-(4-aminophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-4-hydroxybenzoyl)amino)- CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)N)C)C(=O)O)C6=CC=C(C=C6)N 3.400 166522 NORMAN:(NS00053175);PUBCHEM:(166522);DSSTox:(DTXSID70868573 DTXSID901341153) 137439215618 688.239 764 12.730 731134372027067311 731117978828836414 10267 +1 1 0.143 0.380 -187.550 1.000 1.000 233.573 C20H35NO2 [M + H]+ C20H36NO2+ KRDUNUMTOBLEPM InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,12-13,22H,2-5,8,11,14-19H2,1H3,(H,21,23) N-(2-hydroxyethyl)octadeca-6,9,12-trienamide CCCCCC=CCC=CCC=CCCCCC(=O)NCCO 5.000 5283445;101659795;78382209 COCONUT:(CNP0346830);CHEBI:(165585);LIPIDMAPS:(LMFA08040003);SUPERNATURAL:(SN0193195);PUBCHEM:(5283445 101659795 78382209);DSSTox:(DTXSID001202613);PUBMED:(null) 139589582946 322.275 764 12.733 731134339705760483 731117978866585154 10268 +1 1 0.863 0.863 -240.668 1.000 1.000 55.986 C29H42N2O4 [M + H]+ C29H43N2O4+ VKHVHOSTRKKSBV InChI=1S/C29H42N2O4/c1-4-5-7-10-21-11-13-23(28(32)30-18-20(2)3)27(29(33)31-15-8-6-9-16-31)26(21)22-12-14-24-25(17-22)35-19-34-24/h11-14,17,20-21,23,26-27H,4-10,15-16,18-19H2,1-3H3,(H,30,32) 5-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-ene-1-carboxamide CCCCCC1C=CC(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C(=O)NCC(C)C 6.100 11397528;72831237 COCONUT:(CNP0106236);SUPERNATURAL:(SN0392599);PUBCHEM:(11397528 72831237);LOTUS:(Q105287757 Q105287758) 271581186 483.323 764 12.738 731134387575352408 731117979034357318 10269 +1 1 0.759 0.759 -147.533 1.000 1.000 222.740 C23H37NO2 [M + H]+ C23H38NO2+ LZHCSJBKBARIFQ InChI=1S/C23H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-21-20-22(21)25/h6-7,9-10,12-13,15-16,21-22,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26) Cyclopropanolamide, 13a CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1CC1O 5.600 42617983;42617984;42617989;42617990 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(42617983 42617984 42617989 42617990);PUBMED:(null) 16777282 360.290 764 12.738 731134342734048022 731117979072106058 10270 +1 1 0.095 0.095 -229.482 1.000 1.000 153.697 C34H42N2O4 [M + H]+ C34H43N2O4+ ZAXCRIVUZAJFAB InChI=1S/C34H42N2O4/c1-2-33(28-6-4-3-5-7-28)34(29-8-12-31(13-9-29)39-26-20-35-16-22-37-23-17-35)30-10-14-32(15-11-30)40-27-21-36-18-24-38-25-19-36/h2-15,33-34H,1,16-27H2 4-[2-[4-[1-[4-(2-Morpholin-4-ylethoxy)phenyl]-2-phenylbut-3-enyl]phenoxy]ethyl]morpholine C=CC(C1=CC=CC=C1)C(C2=CC=C(C=C2)OCCN3CCOCC3)C4=CC=C(C=C4)OCCN5CCOCC5 5.500 24967268 PUBCHEM:(24967268) 2 543.323 764 12.740 731134627443405722 731117979122437710 10271 +1 1 0.524 0.524 -55.560 1.000 1.000 211.013 C15H22O [M + H]+ C15H23O+ WTOYNNBCKUYIKC InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3 Nootkatone CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C 3.900 58721985;9794438;6553902;6569953;51403815;51403816;7567181;60160663;89256616;1760966;20797;1268142;57483265 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013687 HMDB0303909);TeroMol:(TKC033765 TKC133198);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1268142);SUPERNATURAL:(SN0419673);HSDB:(4674-50-4);MESH:(1268142);FooDB:(FDB014799 FDB029762);PUBCHEM:(58721985 9794438 6553902 6569953 51403815 51403816 7567181 60160663 89256616 1760966 20797 1268142 57483265);COCONUT:(CNP0135408);NORMAN:(NS00013048);METACYC:(CPD-18925);CHEBI:(81377 172457);KEGG:(C17914);DSSTox:(DTXSID20904531 DTXSID8047050);LOTUS:(Q417896 Q104667203);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(WTOYNNBCKUYIKC-UHFFFAOYSA-N) 138511911806 219.175 765 12.742 731134316456733299 731117979160186450 10272 +1 1 0.803 0.841 -112.703 1.000 1.000 230.340 C22H39NO2 [M + H]+ C22H40NO2+ GRALDOVISFMWKP InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,15-16,24H,2-5,8,11-14,17-21H2,1H3,(H,23,25) (5Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,11,14-trienamide CCCCCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.800 155558297 LIPIDMAPS:(LMFA08040065);PUBCHEM:(155558297);PUBMED:(null) 2147483714 350.306 765 12.744 731134342868265767 731117979202129494 10273 +1 1 0.536 0.536 -447.392 1.000 1.000 125.313 C40H49N3O6 [M + H]+ C40H50N3O6+ RBRAOIZRWRYBRL InChI=1S/C40H49N3O6/c1-40(2,3)49-39(45)42-19-17-32(29-10-7-9-27(21-29)28-13-16-36-37(22-28)48-26-47-36)34(25-42)38(44)43(31-14-15-31)24-30-23-41(18-8-20-46-4)35-12-6-5-11-33(30)35/h5-7,9-13,16,21-23,31-35H,8,14-15,17-20,24-26H2,1-4H3 tert-butyl (3R,4S)-4-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[cyclopropyl-[[1-(3-methoxypropyl)-3a,7a-dihydroindol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(C(C1)C(=O)N(CC2=CN(C3C2C=CC=C3)CCCOC)C4CC4)C5=CC=CC(=C5)C6=CC7=C(C=C6)OCO7 5.700 70647421 PUBCHEM:(70647421) 2 668.370 765 12.745 731134375277652951 731117979248266842 10274 +1 1 0.968 0.968 -22.958 1.000 1.000 70.530 C21H29NO3 [M + H]+ C21H30NO3+ FAXXHNWVMKTOFF InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2 Piperrolein B C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3 4.900 21580213;89728368;71436840 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0185056);HMDB:(HMDB0030340);CHEBI:(177772);SUPERNATURAL:(SN0080793);FooDB:(FDB002183);PUBCHEM:(21580213 89728368 71436840);DSSTox:(DTXSID101317592);LOTUS:(Q76512001 Q104992489);GNPS:(CCMSLIB00000848139);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297741418 344.223 765 12.745 731134341844855569 731117979286015582 10275 +1 1 0.039 0.039 -452.701 1.000 1.000 101.181 C30H38N2O6 [M + H]+ C30H39N2O6+ AKKSYQOXWNGAJZ InChI=1S/C30H38N2O6/c1-19(2)25-29(35)37-24(18-22-15-11-8-12-16-22)28(34)32(6)26(20(3)4)30(36)38-23(27(33)31(25)5)17-21-13-9-7-10-14-21/h7-16,19-20,23-26H,17-18H2,1-6H3 6,12-dibenzyl-4,10-dimethyl-3,9-bis(propan-2-yl)-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)CC2=CC=CC=C2)C(C)C)C)CC3=CC=CC=C3 5.600 51694078;51694079;51694080;51694081;45782780 COCONUT:(CNP0045022);SUPERNATURAL:(SN0007964);PUBCHEM:(51694078 51694079 51694080 51694081 45782780) 3145730 523.281 765 12.751 731134367757265814 731117979365707366 10277 +1 2 0.094 0.094 -214.316 0.033 0.373 20.456 C29H27N5O2 [M + Na]+ C29H27N5NaO2+ HSDITKRDPRUFNO InChI=1S/C29H27N5O2/c1-20-14-15-26(21(2)16-20)36-19-33-18-24(17-30-33)31-29(35)27-22(3)34(25-12-8-5-9-13-25)32-28(27)23-10-6-4-7-11-23/h4-18H,19H2,1-3H3,(H,31,35) N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide CC1=CC(=C(C=C1)OCN2C=C(C=N2)NC(=O)C3=C(N(N=C3C4=CC=CC=C4)C5=CC=CC=C5)C)C 5.500 19473535 PUBCHEM:(19473535) 2 500.205 765 12.751 731134373629291460 731117979323764322 10276 +1 1 0.155 0.155 -363.034 1.000 0.999 141.806 C28H31NO6 [M + H]+ C28H32NO6+ AHTQDECRPMPTOZ InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3 N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC 4.700 3137717;1853672;1853673 COCONUT:(CNP0342818);SUPERNATURAL:(SN0006018);PUBCHEM:(3137717 1853672 1853673) 3145730 478.223 765 12.752 731134334630652572 731117979407650410 10278 +1 1 0.092 0.092 -234.890 1.000 1.000 136.279 C23H43NO3 [M + H]+ C23H44NO3+ WFDZAQUSOQZZAS InChI=1S/C23H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(27-21)23(26)24-20(2)19-25/h15-16,20-22,25H,3-14,17-19H2,1-2H3,(H,24,26) Besarhanamide A CCCCCCCCCCCCCC=CCCC1C(O1)C(=O)NC(C)CO 7.100 102519656;74384805;163003240;163003241;163003242;25001993 COCONUT:(CNP0277265);SUPERNATURAL:(SN0408605);MESH:(102519656);PUBCHEM:(102519656 74384805 163003240 163003241 163003242 25001993);DSSTox:(DTXSID901184739);LOTUS:(Q77372447 Q105303788 Q105303786);PUBMED:(null);KNAPSACK:(WFDZAQUSOQZZAS-UHFFFAOYSA-N) 137710534742 382.332 765 12.753 731134287847385567 731117979487342190 10279 +1 1 0.052 0.052 -448.029 1.000 1.000 50.911 C25H37NO6 [M + H]+ C25H38NO6+ VRCZWFZJASYQEK InChI=1S/C25H37NO6/c1-17(27)16-26-12-11-19-5-4-6-21(13-20-8-10-23(30)25(14-20)31-3)24(32-18(2)28)15-22(29)9-7-19/h8,10,14,17,19,21-22,24,26-27,29-30H,6-7,9,11-13,15-16H2,1-3H3 9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-{2-[(2-hydroxypropyl)amino]ethyl}cyclodec-4-yn-1-yl acetate CC(CNCCC1CCC(CC(C(CC#C1)CC2=CC(=C(C=C2)O)OC)OC(=O)C)O)O 2.700 163100525;163100526;163100527 COCONUT:(CNP0421286);SUPERNATURAL:(SN0397867);PUBCHEM:(163100525 163100526 163100527) 3145730 448.270 765 12.753 731134289302809066 731117979525090930 10281 +1 1 0.452 0.452 -35.125 1.000 1.000 269.195 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.416 765 12.753 731134312694442563 731117979575422582 10282 +1 1 0.615 0.715 -77.280 1.000 0.997 29.591 C23H30O6 [M + Na]+ C23H30NaO6+ ZOPUPXKPXCSWAE InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3 (S)-Virolongin B CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC 5.200 14352168;91734155;153910 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0206777);HMDB:(HMDB0036462);CHEBI:(175219);SUPERNATURAL:(SN0476095);FooDB:(FDB015355);PUBCHEM:(14352168 91734155 153910);DSSTox:(DTXSID50925557 DTXSID801318008);LOTUS:(Q82899909 Q103786460);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 425.194 765 12.755 731134339596708566 731117979650920062 10284 +1 1 0.010 0.014 -406.057 0.999 0.000 38.328 C35H45NO9 [M + Na]+ C35H45NNaO9+ YIELQFCSZNNHLS InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37) Chaxamycin B CC1C=CC=CC(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C(C(C(C(C1O)C)O)C)O)C)O)C)C)O)C)C 4.600 53344651;163188553;163195632;162981205;162981206;162981207;76017601 COCONUT:(CNP0253327);METACYC:(CPD-21891);CHEBI:(69810);SUPERNATURAL:(SN0451099);PUBCHEM:(53344651 163188553 163195632 162981205 162981206 162981207 76017601);LOTUS:(Q27138153 Q105348786 Q105348788);PUBMED:(null) 271583330 646.297 765 12.755 731134399797554416 731117979701251714 10285 +1 1 0.052 0.084 -63.085 1.000 1.000 134.947 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 765 12.756 731134313000626766 731117979801915018 10287 +1 1 0.554 0.697 -83.752 1.000 1.000 210.261 C12H16O3 [M + H]+ C12H17O3+ RKFAZBXYICVSKP InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 A-Asarone CC=CC1=CC(=C(C=C1OC)OC)OC 2.792 5281758;636822;17903 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0031469 HMDB0246912);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(636822 5281758 17903);SUPERNATURAL:(SN0327662);HSDB:(2883-98-9);MESH:(17903 636822 5281758);FooDB:(FDB008006);PUBCHEM:(5281758 636822 17903);COCONUT:(CNP0204500);NORMAN:(NS00018012 NS00076210);CHEBI:(10353 68146 78308 78309);KEGG:(C10430 C17846);DSSTox:(DTXSID00871878 DTXSID20197784 DTXSID601020057);LOTUS:(Q105238396 Q27089385 Q419658);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(RKFAZBXYICVSKP-UHFFFAOYSA-N) 138503521150 209.118 765 12.756 731134344902503230 731117979739000454 10286 +1 1 0.046 0.046 -343.553 1.000 1.000 32.067 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ DNNWPHWLUJWYEP InChI=1S/C38H42N2O6/c1-5-39-15-13-25-20-33(43-3)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-4)37(38)42)14-16-40(6-2)30(36)18-24-9-12-31(41)32(19-24)46-34/h7-12,19-22,29-30,41-42H,5-6,13-18H2,1-4H3 15,30-diethyl-10,25-dimethoxy-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-dodecaene-9,21-diol CCN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)CC)OC 6.700 162876254;162876255;162876256 COCONUT:(CNP0141444);SUPERNATURAL:(SN0070475);PUBCHEM:(162876254 162876255 162876256) 3145730 645.294 765 12.756 731134315173276252 731117979843858062 10288 +1 1 0.263 0.263 -67.101 1.000 0.000 128.039 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.411 765 12.758 731134396727323828 731117979910966930 10289 +1 1 0.843 0.925 -10.080 1.000 0.999 106.970 C23H30O6 [M + H]+ C23H31O6+ ZOPUPXKPXCSWAE InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3 (S)-Virolongin B CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC 5.200 14352168;91734155;153910 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0206777);HMDB:(HMDB0036462);CHEBI:(175219);SUPERNATURAL:(SN0476095);FooDB:(FDB015355);PUBCHEM:(14352168 91734155 153910);DSSTox:(DTXSID50925557 DTXSID801318008);LOTUS:(Q82899909 Q103786460);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 403.212 765 12.758 731134339403770568 731117979952909974 10290 +1 1 0.269 0.269 -267.341 1.000 0.500 109.657 C17H29NO [M + H]+ C17H30NO+ SXQKVUQFXDWGFG InChI=1S/C17H29NO/c1-3-18-17(19)13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15/h9,13,15-16H,3-8,10-12H2,1-2H3,(H,18,19) Propanamide, 2-(4-cyclohexyl-1-cyclohexen-1-yl)-N-ethyl- CCNC(=O)C(C)C1=CCC(CC1)C2CCCCC2 4.600 206764 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(206764);DSSTox:(DTXSID30951339) 137506062338 264.232 766 12.759 731134340016138986 731117980011630234 10291 +1 1 0.078 0.078 -530.465 1.000 1.000 75.601 C34H58N2O2 [M + H]+ C34H59N2O2+ QLZQXTNKCAWWES InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O 11.274 179357 COCONUT:(CNP0463787);LIPIDMAPS:(LMFA08020350);SUPERNATURAL:(SN0309076);PUBCHEM:(179357);DSSTox:(DTXSID50175499) 139589582850 527.458 766 12.759 731134372924648381 731117980053573278 10292 +1 1 0.774 0.774 -110.579 1.000 1.000 210.791 C22H27NO3 [M + H]+ C22H28NO3+ NYSPLUVUHIKYHV InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2 1-[(2E,4E,10E)-10-(3,4-Methylenedioxyphenyl)-2,4,10-Undecatrienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.100 50994145;75597680 COCONUT:(CNP0085239);CHEBI:(70089);SUPERNATURAL:(SN0258788);PUBCHEM:(50994145 75597680);PUBMED:(null) 3145826 354.207 766 12.759 731134395754245277 731117980137459362 10293 +1 1 0.049 0.064 -513.037 1.000 1.000 81.559 C33H53N5O5 [M + H]+ C33H54N5O5+ RENOKKJLSNZWDC InChI=1S/C33H53N5O5/c1-19(2)14-24-29(39)34-25(15-20(3)4)30(40)36-27(17-22(7)8)32(42)38-28(18-23-12-10-9-11-13-23)33(43)37-26(16-21(5)6)31(41)35-24/h9-13,19-22,24-28H,14-18H2,1-8H3,(H,34,39)(H,35,41)(H,36,40)(H,37,43)(H,38,42) Sansalvamide A CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC(C)C)CC(C)C)CC(C)C 5.600 163063235;25019307;44426202;44426203;44426208 COCONUT:(CNP0353495);SUPERNATURAL:(SN0323199);PUBCHEM:(163063235 25019307 44426202 44426203 44426208);LOTUS:(Q105234984);PUBMED:(null) 271581250 600.414 766 12.763 731134458228403709 731117980183596710 10295 +1 1 0.964 0.964 -133.168 1.000 1.000 136.701 C38H42N2O6 [M + H]+ C38H43N2O6+ DJVLRJCLHYIIKH InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2 1-{2,3-bis[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 6.300 163022556;163022557;163187974 COCONUT:(CNP0299365);SUPERNATURAL:(SN0067672);PUBCHEM:(163022556 163022557 163187974);LOTUS:(Q104982839) 271581186 623.312 766 12.766 731134471633399355 731117980225539754 10296 +1 1 0.070 0.070 -462.702 1.000 1.000 111.759 C36H42N2O6 [M + H]+ C36H43N2O6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 599.312 766 12.767 731134338661378749 731117980267482798 10297 +1 1 0.285 0.285 -153.810 1.000 1.000 57.687 C34H38N2O6 [M + H]+ C34H39N2O6+ QOESZPJYTVEXNN InChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)31-25(11-7-23-9-13-27-29(19-23)41-21-39-27)26(32(31)34(38)36-17-5-2-6-18-36)12-8-24-10-14-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,31-32H,1-6,15-18,21-22H2 1-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 5.000 101161832;163030254;11250042;122385045;72769056 COCONUT:(CNP0308604);SUPERNATURAL:(SN0310748);PUBCHEM:(101161832 163030254 11250042 122385045 72769056);LOTUS:(Q105224845 Q105224844) 271581186 571.281 766 12.769 731134399210351841 731117980368146098 10298 +1 1 0.979 0.979 -149.632 0.931 0.947 106.128 C35H36N4O8 [M + H]+ C35H37N4O8+ NDDYMIHSVLESGF InChI=1S/C35H36N4O8/c1-5-19-16(2)23-12-24-17(3)20(6-9-31(40)41)27(37-24)14-29-22(8-11-33(44)45)34(35(46)47)30(39-29)15-28-21(7-10-32(42)43)18(4)25(38-28)13-26(19)36-23/h12-15,36,39H,5-11H2,1-4H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47) 3,7,18-Tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid CCC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C(=O)O)CCC(=O)O)C(=C3C)CCC(=O)O)C 2.800 71695831 PUBCHEM:(71695831) 2 641.262 766 12.770 731134597227639416 731117980405894838 10300 +1 1 0.074 0.074 -75.587 1.000 1.000 143.309 C15H24O [M - H2O + H]+ C15H23+ VJBVZYOKPWWGLN InChI=1S/C15H24O/c1-6-14(4)10-8-12-15(5,16)11-7-9-13(2)3/h6,8-10,12,16H,1,7,11H2,2-5H3 2,6,10-trimethyldodeca-2,7,9,11-tetraen-6-ol CC(=CCCC(C)(C=CC=C(C)C=C)O)C 4.600 15775085;162917792;162917793;91691360;54394644;11117576 COCONUT:(CNP0187132);TeroMol:(TKC172933 TKC034519);SUPERNATURAL:(SN0391670);PUBCHEM:(15775085 162917792 162917793 91691360 54394644 11117576);LOTUS:(Q105287150 Q105287152 Q105287153);PUBMED:(null) 279969858 203.180 766 12.771 731134339437325010 731117980464615098 10301 +1 2 0.463 0.463 -215.466 0.088 0.475 99.315 C21H26FN3O5 [M + K]+ C21H26FKN3O5+ HPXHHPSHSQYSGC InChI=1S/C21H26FN3O5/c1-23(2)9-13-10-24(6-7-30-13)18-16(22)8-14-17(20(18)29-3)25(12-4-5-12)11-15(19(14)26)21(27)28/h8,11-13H,4-7,9-10H2,1-3H3,(H,27,28) 1-cyclopropyl-7-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid CN(C)CC1CN(CCO1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F 0.200 17791645;9866767;54583491 MESH:(9866767 17791645);PUBCHEM:(17791645 9866767 54583491);PUBMED:(null) 70 458.147 766 12.774 731134384828083261 731117980548501186 10303 +1 1 0.014 0.014 -198.266 1.000 1.000 93.745 C18H18O3 [M + H]+ C18H19O3+ SHMXXVPNYYAZSZ InChI=1S/C18H18O3/c1-2-17(13-3-7-15(20)8-4-13)18(11-12-19)14-5-9-16(21)10-6-14/h2-11,19-21H,12H2,1H3 4-[6-Hydroxy-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol CC=C(C1=CC=C(C=C1)O)C(=CCO)C2=CC=C(C=C2)O 4.100 6440280;6441898;153326 MESH:(6441898);PUBCHEM:(6440280 6441898 153326);PUBMED:(null) 70 283.133 766 12.774 731137322313108860 731117980510752446 10302 +1 1 0.131 0.171 -462.969 0.309 0.361 12.213 C41H61NO9 [M + Na]+ C41H61NNaO9+ ZYFHPTPXLHNGQK InChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45) Pinnatoxin A CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC7(O6)CCC8(O7)C(CCC(O8)CC(=C)CCCC3=NCC1C)(C)O)C)O)C(=O)O 4.400 21773496;21773497;21774225;21774226;155549512;162987601;25015313;11479587;10580667;10723504;178043 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0260329);NORMAN:(NS00075599);SUPERNATURAL:(SN0483503);MESH:(11479587);PUBCHEM:(21773496 21773497 21774225 21774226 155549512 162987601 25015313 11479587 10580667 10723504 178043);DSSTox:(DTXSID40880101);LOTUS:(Q27454301 Q105386094);PUBMED:(null);KNAPSACK:(ZYFHPTPXLHNGQK-UHFFFAOYSA-N) 137727574102 734.422 766 12.774 731134344860560179 731117980586249926 10304 +1 1 0.028 0.028 -316.225 0.999 0.501 73.600 C19H32N2O3 [M + Na]+ C19H32N2NaO3+ RFCOKWVZBPUHNE InChI=1S/C19H32N2O3/c1-13(2)7-15(22)20-9-18(5)11-21(16(23)8-14(3)4)12-19(6,10-20)17(18)24/h13-14H,7-12H2,1-6H3 1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one CC(C)CC(=O)N1CC2(CN(CC(C1)(C2=O)C)C(=O)CC(C)C)C 1.800 832217 COCONUT:(CNP0178654);SUPERNATURAL:(SN0323620);PUBCHEM:(832217) 3145730 359.231 767 12.776 731134637006418955 731117980628192970 10305 +1 1 0.062 0.062 -223.846 1.000 1.000 124.304 C17H18O2 [M + H]+ C17H19O2+ LAYLPCLBVMNZQZ InChI=1S/C17H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h9-12H,13-16H2,1-2H3 pentadeca-5,7-dien-9,11,13-triyn-1-yl acetate CC#CC#CC#CC=CC=CCCCCOC(=O)C 4.000 162972097 COCONUT:(CNP0243716);SUPERNATURAL:(SN0200681);PUBCHEM:(162972097) 3145730 255.138 767 12.777 731134349663038303 731117980745633494 10308 +1 1 0.032 0.059 -719.320 0.513 0.514 103.810 C41H61NO9 [M + H]+ C41H62NO9+ ZYFHPTPXLHNGQK InChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45) Pinnatoxin A CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC7(O6)CCC8(O7)C(CCC(O8)CC(=C)CCCC3=NCC1C)(C)O)C)O)C(=O)O 4.400 21773496;21773497;21774225;21774226;155549512;162987601;25015313;11479587;10580667;10723504;178043 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0260329);NORMAN:(NS00075599);SUPERNATURAL:(SN0483503);MESH:(11479587);PUBCHEM:(21773496 21773497 21774225 21774226 155549512 162987601 25015313 11479587 10580667 10723504 178043);DSSTox:(DTXSID40880101);LOTUS:(Q27454301 Q105386094);PUBMED:(null);KNAPSACK:(ZYFHPTPXLHNGQK-UHFFFAOYSA-N) 137727574102 712.440 767 12.777 731134354801060715 731117980707884754 10307 +1 1 0.372 0.372 -155.975 1.000 0.006 53.945 C15H23NO [M + H]+ C15H24NO+ RVXVNLMWQYKNHL InChI=1S/C15H23NO/c17-14(16-3-1-2-4-16)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,1-10H2 Adamantan-1-yl(pyrrolidin-1-yl)methanone C1CCN(C1)C(=O)C23CC4CC(C2)CC(C4)C3 2.800 2741656 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(2741656);DSSTox:(DTXSID101265185);PUBMED:(null) 137455730754 234.186 767 12.777 731134385453034568 731117980829519578 10309 +1 1 0.850 0.881 -36.962 1.000 1.000 185.751 C22H29NO3 [M + H]+ C22H30NO3+ ITXVWRWWWSDXOY InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h3-4,6,8,10,12-15,18H,5,7,9,11,16-17H2,1-2H3,(H,23,24) 11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,6-trienamide CC(C)CNC(=O)C=CC=CC=CCCCCC1=CC2=C(C=C1)OCO2 5.700 124875718;156602864 COCONUT:(CNP0210769);SUPERNATURAL:(SN0155235);PUBCHEM:(124875718 156602864) 3145730 356.223 767 12.778 731134601744904836 731117980951154402 10311 +1 1 0.033 0.033 -132.321 1.000 1.000 56.661 C14H14O2 [M + H]+ C14H15O2+ LSSFWUWIGASWGW InChI=1S/C14H14O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h1-14H 2,4,6,8,10,12-Tetradeca-1,14-Hexenedial C(=CC=CC=CC=O)C=CC=CC=CC=O 2.600 6440797;159126 COCONUT:(CNP0110532);LIPIDMAPS:(LMFA06000284);SUPERNATURAL:(SN0214384);PUBCHEM:(6440797 159126);LOTUS:(Q104171286 Q105156741);PUBMED:(null) 2419064898 215.107 767 12.779 731134387755707491 731117981001486054 10312 +1 1 0.028 0.028 -454.044 1.000 1.000 151.766 C24H36N2O3 [M + H]+ C24H37N2O3+ HWJWLFOLFFYFBT InChI=1S/C24H36N2O3/c1-28-14-5-13-26(18-21-6-4-12-25-11-3-2-7-22(21)25)24(27)17-19-8-9-23-20(16-19)10-15-29-23/h8-9,16,21-22H,2-7,10-15,17-18H2,1H3 2-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-methoxypropyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]acetamide COCCCN(CC1CCCN2C1CCCC2)C(=O)CC3=CC4=C(C=C3)OCC4 3.200 163092003;122169748 COCONUT:(CNP0411375);SUPERNATURAL:(SN0137334);PUBCHEM:(163092003 122169748) 3145730 401.281 767 12.782 731134378423380991 731117981097955054 10314 +1 1 0.472 0.472 -100.123 1.000 1.000 150.790 C22H35NO [M + H]+ C22H36NO+ BUFHXSXUDSRSHZ InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,9-trien-12-ynamide CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C 6.900 163000002 COCONUT:(CNP0273658);SUPERNATURAL:(SN0035586);PUBCHEM:(163000002);LOTUS:(Q104946063 Q104946062) 271581186 330.280 767 12.782 731134360203324290 731117981135703794 10315 +1 1 0.271 0.271 -286.170 1.000 1.000 185.729 C23H27NO3 [M + H]+ C23H28NO3+ VKZWGSCBNWRZOB InChI=1S/C23H27NO3/c1-26-22-18-20(11-13-23(25)24-15-6-3-7-16-24)10-12-21(22)27-17-14-19-8-4-2-5-9-19/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3 (E)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]-1-piperidin-1-ylprop-2-en-1-one COC1=C(C=CC(=C1)C=CC(=O)N2CCCCC2)OCCC3=CC=CC=C3 4.600 72202987 PUBCHEM:(72202987) 2 366.207 767 12.782 731134396207230120 731117981215395578 10317 +1 1 0.341 0.614 -125.548 0.998 0.884 31.701 C22H29NO3 [M + Na]+ C22H29NNaO3+ RPOYGOULCHMVBB InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24) Retrofractamide B CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2 5.420 5372162;585120;12940598 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0219431);HMDB:(HMDB0033449);CHEBI:(174775);SUPERNATURAL:(SN0331785);FooDB:(FDB011487);PUBCHEM:(5372162 585120 12940598);DSSTox:(DTXSID001318630);LOTUS:(Q76305617 Q105242870);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 378.205 767 12.783 731134379945913371 731117981261532926 10318 +1 1 0.239 0.415 -272.993 0.928 1.000 84.056 C38H40N2O6 [M + H]+ C38H41N2O6+ DPLLCJFNXPKFPB InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3 Insularine CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6OC)OC)C)OC 6.200 5318445;162952334;10348927 COCONUT:(CNP0223108);SUPERNATURAL:(SN0071953);PUBCHEM:(5318445 162952334 10348927);LOTUS:(Q27263227);KNAPSACK:(DPLLCJFNXPKFPB-UHFFFAOYSA-N) 271581202 621.295 767 12.784 731135189123629646 731117981299281666 10319 +1 1 0.229 0.229 -210.270 1.000 0.999 210.345 C17H21NO2 [M + H]+ C17H22NO2+ PMARUOAAEFGGGK InChI=1S/C17H21NO2/c1-2-3-4-6-9-14-12-13-16(17(19)18-14)20-15-10-7-5-8-11-15/h5,7-8,10-13,16H,2-4,6,9H2,1H3 6-hexyl-3-phenoxy-3H-pyridin-2-one CCCCCCC1=NC(=O)C(C=C1)OC2=CC=CC=C2 4.400 127054020 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(127054020) 16777218 272.165 767 12.789 731134417816284441 731117981383167754 10321 +1 1 -Infinity -Infinity -248.298 1.000 1.000 181.223 C10H23N2O2 [M + H]+ C10H24N2O2+ QBVJVHCAXOSFOO InChI=1S/C10H23N2O2/c1-4-8(11)6-14-10(13)9(12)5-7(2)3/h7-11,13H,4-6,12H2,1-3H3 CCC(COC(C(CC(C)C)N)O)[NH] 0.400 59565238 PUBCHEM:(59565238) 2 204.183 767 12.789 731134418005028133 731117981420916494 10322 +1 1 0.088 0.088 -365.400 1.000 0.980 98.794 C27H31NO6 [M + H]+ C27H32NO6+ HAOKTXOIGZTZHY InChI=1S/C27H31NO6/c1-31-21-10-8-19(16-23(21)32-2)26-20-5-3-4-12-27(20,30)13-14-28(26)25(29)11-7-18-6-9-22-24(15-18)34-17-33-22/h6-11,15-16,20,26,30H,3-5,12-14,17H2,1-2H3 3-(2H-1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]prop-2-en-1-one COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O)OC 4.100 127254134;6569002;163076637;16399386;124385448;124405188;3771511 COCONUT:(CNP0377923);SUPERNATURAL:(SN0120332);PUBCHEM:(127254134 6569002 163076637 16399386 124385448 124405188 3771511) 3145730 466.223 767 12.791 731134454440947141 731117981458665234 10323 +1 1 0.806 0.806 -74.228 1.000 1.000 226.332 C16H27NO [M + H]+ C16H28NO+ BIALAUUMSWBKIU InChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,17,18) Dodeca-2E,4E,8Z-Trienoic Acid Isobutylamide CCCC=CCCC=CC=CC(=O)NCC(C)C 4.500 53344166;15609889;15609890;71339374 COCONUT:(CNP0258229);LIPIDMAPS:(LMFA08020381);SUPERNATURAL:(SN0026081);PUBCHEM:(53344166 15609889 15609890 71339374);DSSTox:(DTXSID20766818);LOTUS:(Q104936338);PUBMED:(null) 139858018370 250.217 768 12.797 731134455355305425 731117981500608278 10324 +1 1 0.008 0.008 -327.308 0.999 0.960 62.129 C33H65N5O8 [M + H]+ C33H66N5O8+ BLLPAIUDUMUOBZ InChI=1S/C33H65N5O8/c1-30(2,3)43-26(39)35-19-16-23-36(27(40)44-31(4,5)6)20-13-14-21-37(28(41)45-32(7,8)9)24-17-25-38(22-15-18-34)29(42)46-33(10,11)12/h13-25,34H2,1-12H3,(H,35,39) tert-Butyl (3-((3-aminopropyl)(tert-butoxycarbonyl)amino)propyl)(4-((tert-butoxycarbonyl)(3-((tert-butoxycarbonyl)amino)propyl)amino)butyl)carbamate CC(C)(C)OC(=O)NCCCN(CCCCN(CCCN(CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 4.400 11411236 PUBCHEM:(11411236);PUBMED:(null) 66 660.490 768 12.802 731134458828189193 731117981538357018 10325 +1 1 0.564 0.633 -150.756 1.000 1.000 193.862 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 768 12.803 731134388414213232 731117981580300062 10326 +1 1 0.370 0.440 -195.997 0.999 0.187 27.347 C38H40N2O6 [M + Na]+ C38H40N2NaO6+ DPLLCJFNXPKFPB InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3 Insularine CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6OC)OC)C)OC 6.200 5318445;162952334;10348927 COCONUT:(CNP0223108);SUPERNATURAL:(SN0071953);PUBCHEM:(5318445 162952334 10348927);LOTUS:(Q27263227);KNAPSACK:(DPLLCJFNXPKFPB-UHFFFAOYSA-N) 271581202 643.279 769 12.809 731134467472649765 731117981664186146 10327 +1 1 0.697 0.809 -135.464 1.000 1.000 206.894 C17H25NO [M + H]+ C17H26NO+ AMSXTZUCNOKUEN InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2 3-Hydroxyphencyclidine C1CCC(CC1)(C2=CC(=CC=C2)O)N3CCCCC3 4.204 133277 NORMAN:(NS00067978);MESH:(133277);PUBCHEM:(133277);DSSTox:(DTXSID20229918);PUBMED:(null) 137439215686 260.201 769 12.816 731134456693288438 731117981706129190 10329 +1 1 0.267 0.267 -58.983 1.000 1.000 207.235 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.410 769 12.818 731134428360764734 731117981756460842 10330 +1 1 0.061 0.061 -262.713 1.000 1.000 233.390 C23H30O4 [M + H]+ C23H31O4+ CBYKLRYMUPUFDW InChI=1S/C23H30O4/c1-13-8-15(19(24)17(10-13)22(3,4)5)12-16-9-14(2)11-18(20(16)25)23(6,7)21(26)27/h8-11,24-25H,12H2,1-7H3,(H,26,27) CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C(=O)O)O 5.969 NORMAN:(NS00103197) 262144 371.222 769 12.819 731134481473236643 731117981798403886 10331 +1 1 0.356 0.356 -384.057 1.000 1.000 28.189 C28H47NO3 [M + H]+ C28H48NO3+ PWVANWPPELSDII InChI=1S/C28H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h11-12,20-21,24,30-31H,2-10,13-19,22-23H2,1H3,(H,29,32) (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icos-9-enamide CCCCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 9.300 165154594 PUBCHEM:(165154594) 2 446.363 769 12.819 731134481682951854 731117981836152626 10332 +1 1 0.593 0.780 -55.385 1.000 1.000 258.874 C21H24O4 [M + H]+ C21H25O4+ NOCFZVAZFGCLEH InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3 2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OC 4.800 21722968;163025828;73830467 COCONUT:(CNP0303420);SUPERNATURAL:(SN0250777);PUBCHEM:(21722968 163025828 73830467);LOTUS:(Q105182465) 271581186 341.175 770 12.828 731134403224300792 731117981878095670 10333 +1 1 0.045 0.045 -262.680 1.000 1.000 120.161 C31H29NO6 [M + H]+ C31H30NO6+ NPDPIXOVWMBDDE InChI=1S/C31H29NO6/c1-31(2,3)21-9-6-18(7-10-21)27-26(28(33)20-8-12-23-19(15-20)5-4-14-36-23)29(34)30(35)32(27)22-11-13-24-25(16-22)38-17-37-24/h6-13,15-16,27,33H,4-5,14,17H2,1-3H3 (4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione CC(C)(C)C1=CC=C(C=C1)C2C(=C(C3=CC4=C(C=C3)OCCC4)O)C(=O)C(=O)N2C5=CC6=C(C=C5)OCO6 6.400 108717706 PUBCHEM:(108717706) 2 512.207 770 12.829 731134421133978930 731117981915844410 10334 +1 1 -Infinity -Infinity -430.184 0.999 0.917 65.888 C31H61N5O7 [M + H]+ C31H62N5O7+ PLEAFQPFPNCURI InChI=1S/C31H61N5O7/c1-4-5-6-7-8-9-10-11-12-13-22-36(2,3)27-28(37)23-32-14-16-33(24-29(38)39)18-20-35(26-31(42)43)21-19-34(17-15-32)25-30(40)41/h28,37H,4-27H2,1-3H3,(H2-,38,39,40,41,42,43)/p+1 10-[2-Hydroxy-3-(dodecyldimethylaminio)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid CCCCCCCCCCCC[N+](C)(C)CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O -2.900 132545797 PUBCHEM:(132545797) 2 616.464 770 12.832 731134638075966486 731117981953593150 10335 +1 3 0.326 0.326 -379.729 0.017 0.011 30.748 C33H43N3O6 [M + Na]+ C33H43N3NaO6+ GWNOTCOIYUNTQP InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40) CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)C(C5CCCCC5)O 3.100 9938121;53324598;6320546;3001322;10077527;464989;11947758 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0447184);NORMAN:(NS00015654);HMDB:(HMDB0248516);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(3001322);SUPERNATURAL:(SN0117244);MESH:(3001322);PUBCHEM:(9938121 53324598 6320546 3001322 10077527 464989 11947758);DSSTox:(DTXSID1047316 DTXSID6047317);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996238 600.306 770 12.832 731134415656217872 731117981991341890 10336 +1 1 0.047 0.047 -366.979 1.000 1.000 131.222 C36H44N2O4 [M + H]+ C36H45N2O4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 569.338 770 12.833 731134437500153211 731117982029090630 10337 +1 1 0.243 0.243 -104.135 0.968 0.500 233.197 C21H24O7 [M - H2O + H]+ C21H23O6+ IUWDYVPWRWCWQD InChI=1S/C21H24O7/c1-24-19-7-14(8-20-21(19)28-12-27-20)5-16(10-23)15(9-22)4-13-2-3-17-18(6-13)26-11-25-17/h2-3,6-8,15-16,22-23H,4-5,9-12H2,1H3 2-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol COC1=CC(=CC2=C1OCO2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO 2.900 14018795;11463373 COCONUT:(CNP0206586);SUPERNATURAL:(SN0155916);PUBCHEM:(14018795 11463373);LOTUS:(Q105120872) 271581186 371.150 770 12.837 731134440666852750 731117982108782414 10339 +1 1 0.308 0.308 -123.523 1.000 0.333 92.532 C21H22O6 [M - H2O + H]+ C21H21O5+ UUUXPUGZNDRYSV InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3 Beta-Methylcubebin COC1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 3.900 75048908;101690800;10067738;143315948;44575384;59800034 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0230990);SUPERNATURAL:(SN0380731);MESH:(59800034);PUBCHEM:(75048908 101690800 10067738 143315948 44575384 59800034);LOTUS:(Q104399134 Q105279617 Q105279615);PUBMED:(null);KNAPSACK:(UUUXPUGZNDRYSV-UHFFFAOYSA-N) 288358486 353.139 770 12.837 731134445565799838 731117982066839370 10338 +1 1 0.077 0.077 -367.414 1.000 0.165 27.440 C33H43NO9 [M + Na]+ C33H43NNaO9+ OSEQXWIIKWMXMK InChI=1S/C33H43NO9/c1-17(35)43-32-14-22(39-4)20-13-21(24(32)26(20)42-30(36)18-7-9-19(38-3)10-8-18)33-23(40-5)11-12-31(16-37-2)15-34-29(33)25(32)27(41-6)28(31)33/h7-10,15,20-29H,11-14,16H2,1-6H3 8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate CC(=O)OC12CC(C3CC(C1C3OC(=O)C4=CC=C(C=C4)OC)C56C(CCC7(C5C(C2C6N=C7)OC)COC)OC)OC 1.900 163085076;101845705 COCONUT:(CNP0396270);SUPERNATURAL:(SN0273870);PUBCHEM:(163085076 101845705);LOTUS:(Q105198838) 271581186 620.282 770 12.840 731134470723235377 731117982146531154 10340 +1 1 0.440 0.440 -145.887 1.000 1.000 164.849 C17H27NO [M + H]+ C17H28NO+ BQSJNUCEQQSAKU InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19) Dodeca-2E,4E,8Z,10E-Tetraenoic Acid 2-Methylbutylamide CCC(C)CNC(=O)C=CC=CCCC=CC=CC 4.600 5367637;162885251;557378;54576105;54576323 COCONUT:(CNP0151615);SUPERNATURAL:(SN0032874);PUBCHEM:(5367637 162885251 557378 54576105 54576323);LOTUS:(Q104944545 Q104944548) 271581186 262.217 771 12.842 731134639585915933 731117982192668502 10341 +1 1 0.650 0.781 -73.027 1.000 1.000 162.901 C15H27NO [M + H]+ C15H28NO+ FORAWDNTGHQWDT InChI=1S/C15H27NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,4-8,13H2,1-3H3,(H,16,17) Undeca-2E,4E-Dienoic Acid Isobutylamide CCCCCCC=CC=CC(=O)NCC(C)C 4.900 11075468;71404006 COCONUT:(CNP0350652);SUPERNATURAL:(SN0091368);PUBCHEM:(11075468 71404006);DSSTox:(DTXSID30824877);LOTUS:(Q104998900) 137710534658 238.217 771 12.842 731134389118856319 731117982230417242 10342 +1 1 0.541 0.541 -127.576 1.000 1.000 64.542 C36H40N2O6 [M + H]+ C36H41N2O6+ QFSZYBIYCZLMMS InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2 Pipercyclobutanamide B C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 5.600 15508395;162927966;162927967;131751972 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197790);HMDB:(HMDB0036361);CHEBI:(191772);SUPERNATURAL:(SN0304174);MESH:(15508395);FooDB:(FDB015236);PUBCHEM:(15508395 162927966 162927967 131751972);LOTUS:(Q105219749);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 597.297 771 12.843 731134392650460289 731117982280748894 10343 +1 1 0.092 0.092 -379.438 1.000 0.977 20.010 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ GERIGMSHTUAXSI InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3 Belladonnine CN1C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C 6.000 21769908;21769909;124762875;124762876;124762877;124762878;5321914;101614997;101614998;101667974;25021287;1550670;1550671;98064483;98064484;98064485;98192138;98192139;98192140;265028;442995 COCONUT:(CNP0107587);NORMAN:(NS00046772 NS00094394);CHEBI:(3006);SUPERNATURAL:(SN0103682);KEGG:(C10845);MESH:(265028);PUBCHEM:(21769908 21769909 124762875 124762876 124762877 124762878 5321914 101614997 101614998 101667974 25021287 1550670 1550671 98064483 98064484 98064485 98192138 98192139 98192140 265028 442995);DSSTox:(DTXSID10965277 DTXSID50217161);LOTUS:(Q105007293);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GERIGMSHTUAXSI-UHFFFAOYSA-N) 137744351606 565.305 771 12.843 731134406240005379 731117982322691938 10344 +1 1 0.879 0.879 -105.168 1.000 1.000 76.209 C23H29NO3 [M + H]+ C23H30NO3+ BADLEYLQAILHPV InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2 Piperundecalidine C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.400 75029709;44453654 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208218);HMDB:(HMDB0030240);CHEBI:(174896);SUPERNATURAL:(SN0020039);PUBCHEM:(75029709 44453654);DSSTox:(DTXSID901316231);LOTUS:(Q104922109 Q76613818);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760866410 368.223 771 12.844 731134472782638662 731117982364634982 10345 +1 1 0.047 0.047 -282.488 1.000 1.000 154.024 C34H42N2O4 [M + H]+ C34H43N2O4+ ZAXCRIVUZAJFAB InChI=1S/C34H42N2O4/c1-2-33(28-6-4-3-5-7-28)34(29-8-12-31(13-9-29)39-26-20-35-16-22-37-23-17-35)30-10-14-32(15-11-30)40-27-21-36-18-24-38-25-19-36/h2-15,33-34H,1,16-27H2 4-[2-[4-[1-[4-(2-Morpholin-4-ylethoxy)phenyl]-2-phenylbut-3-enyl]phenoxy]ethyl]morpholine C=CC(C1=CC=CC=C1)C(C2=CC=C(C=C2)OCCN3CCOCC3)C4=CC=C(C=C4)OCCN5CCOCC5 5.500 24967268 PUBCHEM:(24967268) 2 543.323 771 12.844 731134615107957516 731117982448521070 10347 +1 1 0.044 0.044 -813.856 1.000 0.991 114.542 C39H47N3O6 [M + H]+ C39H48N3O6+ AONYYDXLTDHHAH InChI=1S/C39H47N3O6/c1-8-10-11-16-29-34(46-7)31-28(43)19-23(18-17-22(3)4)33-32(31)30(47-29)21-39(48-33)37(45)41-27(36(44)42-39)20-25-24-14-12-13-15-26(24)40-35(25)38(5,6)9-2/h9,12-15,17,19-20,29-30,34,40,43H,2,8,10-11,16,18,21H2,1,3-7H3,(H,41,45)(H,42,44) CCCCCC1C(C2=C(C=C(C3=C2C(O1)CC4(O3)C(=O)NC(=CC5=C(NC6=CC=CC=C65)C(C)(C)C=C)C(=O)N4)CC=C(C)C)O)OC 7.800 77993039;71493885;71494042 COCONUT:(CNP0427149);TeroMol:(TKC072138);SUPERNATURAL:(SN0011108);MESH:(71493885);PUBCHEM:(77993039 71493885 71494042);PUBMED:(null) 11534406 654.354 771 12.844 731134662868497591 731117982406578026 10346 +1 1 0.095 0.095 -223.314 1.000 0.997 66.500 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.279 771 12.844 731134394835692684 731117982494658418 10348 +1 1 0.016 0.016 -447.252 1.000 1.000 143.722 C24H35NO4 [M + H]+ C24H36NO4+ XIYTULCDRXWIHO InChI=1S/C24H35NO4/c1-8-18(4)21(26)15-13-17(3)11-9-10-16(2)12-14-20-19(5)22(27)23(28-6)24(25-20)29-7/h8-9,11-13,21,26H,10,14-15H2,1-7H3,(H,25,27) demethylpiericidin a1 CC=C(C)C(CC=C(C)C=CCC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)O 5.800 163115315;44608045 COCONUT:(CNP0435748);SUPERNATURAL:(SN0431476);PUBCHEM:(163115315 44608045);PUBMED:(null) 3145794 402.265 771 12.844 731134397008342218 731117982532407158 10349 +1 1 0.829 0.829 -53.742 1.000 0.913 138.459 C22H29NO3 [M + H]+ C22H30NO3+ VZDKNTSKFORBBF InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h7-8,11-14,17H,1-6,9-10,15-16,18H2 1-[(2E,10E)-11-(3,4-Methylenedioxyphenyl)-2,10-Undecadienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 5.500 85258614;10760681 COCONUT:(CNP0245562);CHEBI:(70100);SUPERNATURAL:(SN0404023);PUBCHEM:(85258614 10760681);PUBMED:(null) 3145826 356.223 771 12.844 731134474405834327 731117982578544506 10350 +1 1 0.153 0.153 -376.191 1.000 1.000 31.326 C24H35NO4 [M + Na]+ C24H35NNaO4+ AFFNDINOYQEJPP InChI=1S/C24H35NO4/c1-5-25(6-2)18-10-17-23(3,4)29-22(27)24(28,19-11-8-7-9-12-19)20-13-15-21(26)16-14-20/h7-9,11-12,20-21,26,28H,5-6,13-16,18H2,1-4H3 [5-(Diethylamino)-2-methylpent-3-yn-2-yl] 2-hydroxy-2-(4-hydroxycyclohexyl)-2-phenylacetate CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCC(CC1)O)(C2=CC=CC=C2)O 3.200 154699472 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00117238);PUBCHEM:(154699472);PUBCHEMANNOTATIONDRUG:(null) 50593794 424.247 771 12.845 731134473847991889 731117982616293246 10351 +1 1 0.137 0.137 -59.628 1.000 1.000 161.216 C15H26O [M - H2O + H]+ C15H25+ LZVRWQSPTRJKFA InChI=1S/C15H26O/c1-5-6-8-11-14(2)12-9-7-10-13-15(3,4)16/h5-6,10,12-13,16H,7-9,11H2,1-4H3 (3E,7E,11E)-2,8-dimethyltrideca-3,7,11-trien-2-ol CC=CCCC(=CCCC=CC(C)(C)O)C 4.100 88693364 PUBCHEM:(88693364) 2 205.195 771 12.845 731134397679430866 731117982654041986 10352 +1 1 0.088 0.088 -175.937 0.975 0.788 6.267 C15H28FNO2 [M + Na]+ C15H28FNNaO2+ AEFIDTUPPHZPAU InChI=1S/C15H28FNO2/c1-10(13(3,4)5)12(16)11(2)17-15(9,18)19-14(6,7)8/h17-18H,2H2,1,3-9H3 1-[[(3Z)-3-fluoro-4,5,5-trimethylhexa-1,3-dien-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]ethanol CC(=C(C(=C)NC(C)(O)OC(C)(C)C)F)C(C)(C)C 4.300 144743283 PUBCHEM:(144743283) 2 296.199 771 12.847 731134475332775522 731117982695985030 10353 +1 1 0.054 0.059 -330.172 1.000 0.954 14.309 C22H29NO3 [M + Na]+ C22H29NNaO3+ ZDZNXCGHTVJGMU InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h5-8,10,12-15,18H,3-4,9,11,16-17H2,1-2H3,(H,23,24) (2E,4E,8E)-N-Isobutyl-11-(3,4-Methylenedioxyphenyl)Undeca-2,4,8-Trienamide CC(C)CNC(=O)C=CC=CCCC=CCCC1=CC2=C(C=C1)OCO2 5.200 77916135;70698283 COCONUT:(CNP0085237);CHEBI:(70104);SUPERNATURAL:(SN0467860);PUBCHEM:(77916135 70698283) 3145762 378.205 771 12.847 731134398967082198 731117982733733770 10354 +1 1 0.017 0.017 -247.486 1.000 1.000 142.817 C37H40N2O6 [M + H]+ C37H41N2O6+ IIQSJHUEZBTSAT InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 Limacine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 6.100 163130208;163130209;163130210;5317313;5458555;7656034;73481;100257;321937;11902300;11911288 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208359 CNP0445387 CNP0449732);HMDB:(HMDB0242612);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(100257 5458555 73481 321937 7656034);CHEBI:(132893);SUPERNATURAL:(SN0146669);MESH:(73481 100257 321937 5458555 7656034);PUBCHEM:(163130208 163130209 163130210 5317313 5458555 7656034 73481 100257 321937 11902300 11911288);DSSTox:(DTXSID40893498 DTXSID90955479);LOTUS:(Q72478063 Q15410976 Q104402141 Q104403741 Q104390670);PUBMED:(null);KNAPSACK:(IIQSJHUEZBTSAT-UHFFFAOYSA-N) 137798615166 609.297 771 12.850 731134564323324189 731117982771482510 10355 +1 1 0.067 0.067 -277.718 0.868 0.924 34.858 C39H38N2O6 [M + H]+ C39H39N2O6+ MMVILHLKIOFGQZ InChI=1S/C39H38N2O6/c1-5-7-21-40-35(42)31-19-17-29(23-33(31)37(40)44)46-27-13-9-25(10-14-27)39(3,4)26-11-15-28(16-12-26)47-30-18-20-32-34(24-30)38(45)41(36(32)43)22-8-6-2/h9-20,23-24H,5-8,21-22H2,1-4H3 2-Butyl-5-[4-[2-[4-(2-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione CCCCN1C(=O)C2=C(C1=O)C=C(C=C2)OC3=CC=C(C=C3)C(C)(C)C4=CC=C(C=C4)OC5=CC6=C(C=C5)C(=O)N(C6=O)CCCC 8.200 11734859 PUBCHEM:(11734859) 2 631.279 771 12.854 731134574595174834 731117982813425554 10356 +1 1 0.021 0.021 -335.405 1.000 0.950 47.753 C29H57N5O6 [M + H]+ C29H58N5O6+ JNVRYCPJXSSHFZ InChI=1S/C29H57N5O6/c1-27(2,3)38-24(35)32-18-16-31(15-13-11-10-12-14-30)17-19-33(25(36)39-28(4,5)6)21-23-34(22-20-32)26(37)40-29(7,8)9/h10-23,30H2,1-9H3 Tritert-butyl 10-(6-aminohexyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate CC(C)(C)OC(=O)N1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCCCCN 3.200 23655758 PUBCHEM:(23655758) 2 572.438 771 12.854 731134395649387671 731117982851174294 10357 +1 1 0.608 0.608 -112.679 1.000 1.000 200.448 C18H25NO [M + H]+ C18H26NO+ JWHBEVMAHPNUBJ InChI=1S/C18H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h4-5,10-12,15H,2-3,8-9,13-14,16-17H2,1H3 Tetradeca-2E,4E,10Z-Triene-8-Ynoic Acid Pyrrolidide CCCC=CC#CCCC=CC=CC(=O)N1CCCC1 4.300 21681004;101663265;73823902 COCONUT:(CNP0304757);SUPERNATURAL:(SN0177017);PUBCHEM:(21681004 101663265 73823902);LOTUS:(Q105136151 Q105136153) 271581186 272.201 771 12.854 731134669034124504 731117982897311642 10358 +1 1 0.464 0.464 -436.529 1.000 1.000 121.838 C40H49N3O6 [M + H]+ C40H50N3O6+ RBRAOIZRWRYBRL InChI=1S/C40H49N3O6/c1-40(2,3)49-39(45)42-19-17-32(29-10-7-9-27(21-29)28-13-16-36-37(22-28)48-26-47-36)34(25-42)38(44)43(31-14-15-31)24-30-23-41(18-8-20-46-4)35-12-6-5-11-33(30)35/h5-7,9-13,16,21-23,31-35H,8,14-15,17-20,24-26H2,1-4H3 tert-butyl (3R,4S)-4-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[cyclopropyl-[[1-(3-methoxypropyl)-3a,7a-dihydroindol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(C(C1)C(=O)N(CC2=CN(C3C2C=CC=C3)CCCOC)C4CC4)C5=CC=CC(=C5)C6=CC7=C(C=C6)OCO7 5.700 70647421 PUBCHEM:(70647421) 2 668.370 771 12.855 731134437076528495 731117982935060382 10359 +1 1 0.061 0.061 -93.393 1.000 1.000 162.349 C18H27NO [M + H]+ C18H28NO+ KVUKDCFEXVWYBN InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,19,20) Gamma-Sanshool CC=CC=CC=CCCC=CC=CC(=O)NCC(C)C 4.900 5318518;6440615;89822924;157273 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0031184 HMDB0252623);BloodExposome:(6440615);LIPIDMAPS:(LMFA08020179 LMFA08020195);SUPERNATURAL:(SN0196783);MESH:(6440615);FooDB:(FDB003203);PUBCHEM:(5318518 6440615 89822924 157273);COCONUT:(CNP0218213);CHEBI:(66167 165538);DSSTox:(DTXSID201318436);LOTUS:(Q27134695 Q76303524 Q105146736);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140449415278 274.217 771 12.856 731134437990886791 731117982981197730 10360 +1 1 0.074 0.074 -348.833 1.000 1.000 155.946 C28H35NO3 [M + H]+ C28H36NO3+ FPVFEIBTNZKHAV InChI=1S/C28H35NO3/c1-20(2)22-14-11-21(12-15-22)13-16-26(30)29-19-18-28(31)17-7-6-9-24(28)27(29)23-8-4-5-10-25(23)32-3/h4-5,8,10-16,20,24,27,31H,6-7,9,17-19H2,1-3H3 1-[4a-hydroxy-1-(2-methoxyphenyl)-decahydroisoquinolin-2-yl]-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one CC(C)C1=CC=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2C4=CC=CC=C4OC)O 5.400 28873259;28873263;28873270;127254202;124832950;124832951;6569631;16399776;7001454;5937747;71964094;1758934;3842679;11862532 COCONUT:(CNP0185423);SUPERNATURAL:(SN0092257);PUBCHEM:(28873259 28873263 28873270 127254202 124832950 124832951 6569631 16399776 7001454 5937747 71964094 1758934 3842679 11862532) 3145730 434.270 772 12.860 731134459503472141 731117983023140774 10361 +1 1 0.063 0.063 -382.232 1.000 0.052 106.960 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ YDOTUXAWKBPQJW InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38) Alpha-Ergocryptine CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O 2.700 124541932;6602163;6604259;6604677;6852403;5317166;129635148;7067460;7067461;7067462;7067463;7067464;7067465;7067466;7067467;7148724;138969770;10875520;99049;134551;164640;441288;12309767;12309768;12309771;11885591;54502730;71316400 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0248211);MiMeDB:(MMDBc0005128);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6852403 54502730 134551 12309767 99049);SUPERNATURAL:(SN0447463);MESH:(134551 12309767);PUBCHEM:(124541932 6602163 6604259 6604677 6852403 5317166 129635148 7067460 7067461 7067462 7067463 7067464 7067465 7067466 7067467 7148724 138969770 10875520 99049 134551 164640 441288 12309767 12309768 12309771 11885591 54502730 71316400);GNPS:(CCMSLIB00003136974);COCONUT:(CNP0200787);NORMAN:(NS00014991 NS00080398);CHEBI:(95175 10276);KEGG:(C07545);DSSTox:(DTXSID00891859 DTXSID70893244);LOTUS:(Q104201595 Q27271391 Q5385811);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YDOTUXAWKBPQJW-UHFFFAOYSA-N) 138906177918 598.300 772 12.860 731134640382833701 731117983065083818 10362 +1 1 0.048 0.048 -531.012 1.000 0.999 81.776 C32H31NO6 [M + H]+ C32H32NO6+ GGNOHMQMFGIIEC InChI=1S/C32H31NO6/c1-20-29(32(36)39-17-16-38-26-6-4-3-5-7-26)30(22-8-12-24(34)13-9-22)31-27(33-20)18-23(19-28(31)35)21-10-14-25(37-2)15-11-21/h3-15,23,30,33-34H,16-19H2,1-2H3 2-Phenoxyethyl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)O)C(=O)OCCOC5=CC=CC=C5 5.100 40152865;40152866;40152867;40152868;2864263 SUPERNATURAL:(SN0105161);PUBCHEM:(40152865 40152866 40152867 40152868 2864263) 1048578 526.223 772 12.861 731134489295613730 731117983102832558 10363 +1 1 0.960 0.960 -27.060 1.000 1.000 77.125 C21H29NO3 [M + H]+ C21H30NO3+ FAXXHNWVMKTOFF InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2 Piperrolein B C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3 4.900 21580213;89728368;71436840 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0185056);HMDB:(HMDB0030340);CHEBI:(177772);SUPERNATURAL:(SN0080793);FooDB:(FDB002183);PUBCHEM:(21580213 89728368 71436840);DSSTox:(DTXSID101317592);LOTUS:(Q76512001 Q104992489);GNPS:(CCMSLIB00000848139);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297741418 344.223 772 12.864 731134576675549634 731117983144775602 10364 +1 1 0.189 0.189 -274.709 0.996 0.990 10.950 C21H29NO3 [M + Na]+ C21H29NNaO3+ QGDNFGBHPJPVAY InChI=1S/C21H29NO3/c1-16-12-13-22(2)14-17(16)15-25-20(23)21(24,19-10-6-7-11-19)18-8-4-3-5-9-18/h3-5,8-9,19,24H,6-7,10-15H2,1-2H3 Mandelic acid, alpha-cyclopentyl-, 1,4-dimethyl-1,2,5,6-tetrahydro-3-pyridylmethyl ester CC1=C(CN(CC1)C)COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O 2.800 56545 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(56545);DSSTox:(DTXSID80918710) 137506062338 366.204 772 12.864 731134607444964049 731117983186718646 10365 +1 1 0.220 0.220 -71.154 1.000 1.000 170.874 C15H22O [M - H2O + H]+ C15H21+ JIJQKFPGBBEJNF InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3 Curlone CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 4.000 9815837;14287405;162999608;10921989;196216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037068);TeroMol:(TKC042728 TKC136005);BloodExposome:(196216);SUPERNATURAL:(SN0166318);MESH:(196216);FooDB:(FDB016052);PUBCHEM:(9815837 14287405 162999608 10921989 196216);COCONUT:(CNP0273254);CHEBI:(176639);DSSTox:(DTXSID001002746 DTXSID301318158);LOTUS:(Q67879736 Q105129135);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JIJQKFPGBBEJNF-UHFFFAOYSA-N) 138310320254 201.164 772 12.865 731134575534698941 731117983220273082 10366 +1 1 0.721 0.721 -117.412 1.000 1.000 183.722 C22H39NO2 [M + H]+ C22H40NO2+ GRALDOVISFMWKP InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,15-16,24H,2-5,8,11-14,17-21H2,1H3,(H,23,25) (5Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,11,14-trienamide CCCCCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.800 155558297 LIPIDMAPS:(LMFA08040065);PUBCHEM:(155558297);PUBMED:(null) 2147483714 350.306 772 12.865 731134477874523762 731117983262216126 10367 +1 1 0.715 0.725 -79.966 1.000 1.000 31.563 C23H41N [M]+ C23H42N+ WNBGYVXHFTYOBY InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 Benzyldimethyltetradecylammonium CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 8.400 129850419;8756;46780729 NORMAN:(NS00005741 NS00075629 NS00114341);BloodExposome:(8755 8756);SUPERNATURAL:(SN0414655);HSDB:(139-08-2);MESH:(8756);PUBCHEM:(129850419 8756 46780729);DSSTox:(DTXSID10172080 DTXSID3048360 DTXSID4046606 DTXSID40576097 DTXSID6036384 DTXSID60675677);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137478013510 332.332 772 12.870 731134576813961673 731117983299964866 10368 +1 1 0.063 0.063 -512.870 1.000 1.000 163.058 C38H47N3O6 [M + H]+ C38H48N3O6+ ARSNRURQHQHQLH InChI=1S/C38H47N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7-8,10,12-15,18,20,23,25-26,34,36,40-42,45-46H,2-3,5-6,9,11,16-17,19,21-22,39H2,1H3 COC1=CC(=CC(=C1O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)CCC(=O)C(C(=O)CC5CC6CCCCC6C=C5)O 4.400 163118519;163118520 COCONUT:(CNP0438084);SUPERNATURAL:(SN0013589);PUBCHEM:(163118519 163118520) 3145730 642.355 772 12.870 731134517242261577 731117983341907910 10369 +1 1 0.143 0.143 -131.678 1.000 1.000 133.346 C15H27NOS [M + H]+ C15H28NOS+ QKTSUSNTSUICKL InChI=1S/C15H27NOS/c1-2-3-4-5-6-7-8-9-10-11-14-18-15(17)12-13-16/h2-12,14H2,1H3 S-dodecyl 2-cyanoethanethioate CCCCCCCCCCCCSC(=O)CC#N 6.100 89251796 PUBCHEM:(89251796) 2 270.189 772 12.872 731134433041608011 731117983379656650 10370 +1 1 0.171 0.171 -270.164 1.000 0.953 79.266 C28H33NO6 [M + H]+ C28H34NO6+ LUGSZDDADSACAW InChI=1S/C28H33NO6/c1-2-33-28(31)26-21(17-32-16-19-9-5-3-6-10-19)25(27(30)29-13-7-4-8-14-29)24(26)20-11-12-22-23(15-20)35-18-34-22/h3,5-6,9-12,15,21,24-26H,2,4,7-8,13-14,16-18H2,1H3 ethyl (1R,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate CCOC(=O)C1C(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)COCC5=CC=CC=C5 3.700 134946205 PUBCHEM:(134946205) 2 480.239 772 12.872 731134446459186608 731117983421599694 10371 +1 1 -Infinity -Infinity -398.117 0.999 0.123 31.850 C27H53N5O5 [M + H]+ C27H54N5O5+ BDLAENVMOYVYHF InChI=1S/C27H53N5O5/c1-8-11-14-21(34)29-17-13-18-31-23(36)26(6,10-3)27(7,24(37)32-19-20(4)33)25(5,9-2)22(35)30-16-12-15-28/h20,33H,8-19,28H2,1-7H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37) 2-N-(3-aminopropyl)-3-N-(2-hydroxypropyl)-3,4,5-trimethyl-4-N-[3-(pentanoylamino)propyl]heptane-2,3,4-tricarboxamide CCCCC(=O)NCCCNC(=O)C(C)(CC)C(C)(C(=O)NCC(C)O)C(C)(CC)C(=O)NCCCN 1.100 88552249 PUBCHEM:(88552249) 2 528.411 773 12.875 731134435419778392 731117983463542738 10372 +1 1 0.076 0.076 -130.918 1.000 1.000 122.632 C19H34O3 [M + H]+ C19H35O3+ WIDUOFCTGNWULJ InChI=1S/C19H34O3/c1-3-5-7-9-11-17(20)13-15-19(22)16-14-18(21)12-10-8-6-4-2/h3-16H2,1-2H3 Nonadecane-7,10,13-trione CCCCCCC(=O)CCC(=O)CCC(=O)CCCCCC 4.000 71384506 PUBCHEM:(71384506);DSSTox:(DTXSID30806759) 137438953474 311.259 773 12.878 731134450422803899 731117983501291478 10373 +1 1 0.068 0.068 -182.981 0.958 0.002 70.205 C30H44O3 [M + K]+ C30H44KO3+ CJKOLWLGWUHNIR InChI=1S/C30H44O3/c1-23(2)13-9-16-26(5)19-10-17-24(3)14-7-8-15-25(4)18-11-20-27(6)21-12-22-28-29-31-30(28,32-29)33-29/h13-15,19-20,22H,7-12,16-18,21H2,1-6H3 Triepoxysqualene CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C1C23OC1(O2)O3)C)C)C 8.800 129693988 PUBCHEM:(129693988) 2 491.294 773 12.878 731134525379211349 731117983539040218 10374 +1 1 0.256 0.256 -184.730 1.000 1.000 200.763 C17H25NO [M + H]+ C17H26NO+ AMSXTZUCNOKUEN InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2 3-Hydroxyphencyclidine C1CCC(CC1)(C2=CC(=CC=C2)O)N3CCCCC3 4.204 133277 NORMAN:(NS00067978);MESH:(133277);PUBCHEM:(133277);DSSTox:(DTXSID20229918);PUBMED:(null) 137439215686 260.201 773 12.879 731134526452953183 731117983580983262 10375 +1 1 0.214 0.214 -260.017 1.000 1.000 65.324 C30H42N2O4 [M + H]+ C30H43N2O4+ XNDMTCOUTFTPFJ InChI=1S/C30H42N2O4/c1-2-3-6-11-22-12-14-24(29(33)31-16-7-4-8-17-31)28(30(34)32-18-9-5-10-19-32)27(22)23-13-15-25-26(20-23)36-21-35-25/h12-15,20,22,24,27-28H,2-11,16-19,21H2,1H3 1-[6-(2H-1,3-benzodioxol-5-yl)-5-pentyl-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carbonyl]piperidine CCCCCC1C=CC(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C(=O)N5CCCCC5 5.800 11225675;72758677 COCONUT:(CNP0236730);SUPERNATURAL:(SN0434780);PUBCHEM:(11225675 72758677);LOTUS:(Q105331576 Q105331577) 271581186 495.322 773 12.881 731134545990021324 731117983618732002 10376 +1 1 0.025 0.025 -492.234 1.000 1.000 109.683 C26H37NO4 [M + H]+ C26H38NO4+ GGQIDQJAIYDGEX InChI=1S/C26H37NO4/c1-15(27-31-17(3)29)26-14-19(26)13-23-21-7-6-18-12-20(30-16(2)28)8-10-24(18,4)22(21)9-11-25(23,26)5/h6,19-23H,7-14H2,1-5H3 [(1R,2R,4S,6S,7S,10R,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate CC(=NOC(=O)C)C12CC1CC3C2(CCC4C3CC=C5C4(CCC(C5)OC(=O)C)C)C 4.800 124902458;124902456;9599991;5024491;6250705;6322964;99565497;99565498;129438404;129438405;129448444;129448445;25761069;11892095;11892096 SUPERNATURAL:(SN0105244);PUBCHEM:(124902458 124902456 9599991 5024491 6250705 6322964 99565497 99565498 129438404 129438405 129448444 129448445 25761069 11892095 11892096) 1048578 428.280 773 12.881 731134476154859111 731117983656480742 10377 +1 1 0.069 0.069 -249.117 1.000 1.000 47.778 C24H44N2O2 [M + H]+ C24H45N2O2+ JUQQUVYRAFAEBZ InChI=1S/C24H44N2O2/c1-2-3-4-5-6-7-12-17-22(23(27)25-18-13-8-9-14-19-25)24(28)26-20-15-10-11-16-21-26/h22H,2-21H2,1H3 1,3-Bis(azepan-1-yl)-2-nonylpropane-1,3-dione CCCCCCCCCC(C(=O)N1CCCCCC1)C(=O)N2CCCCCC2 6.500 20752245 PUBCHEM:(20752245) 2 393.348 773 12.882 731134436057312606 731117983698423786 10378 +1 1 0.274 0.274 -179.862 1.000 1.000 61.350 C17H25NO [M + Na]+ C17H25NNaO+ PSKIOIDCXFHNJA InChI=1S/C17H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(19)18-16(2)3/h4-9,12-16H,10-11H2,1-3H3,(H,18,19) N-(propan-2-yl)tetradeca-2,4,8,10,12-pentaenamide CC=CC=CC=CCCC=CC=CC(=O)NC(C)C 4.300 5321102;78385454;132536758 COCONUT:(CNP0295069);SUPERNATURAL:(SN0293959);PUBCHEM:(5321102 78385454 132536758);LOTUS:(Q105214223);PUBMED:(null) 271581250 282.183 773 12.882 731134436980059497 731117983736172526 10379 +1 1 0.129 0.129 -318.091 1.000 1.000 179.338 C24H29NO3 [M + H]+ C24H30NO3+ JHOJPPWDSHVWBL InChI=1S/C24H29NO3/c1-18-2-4-19(5-3-18)6-7-20-12-14-25(15-13-20)24(26)11-9-21-8-10-22-23(16-21)28-17-27-22/h2-5,8,10,16,20H,6-7,9,11-15,17H2,1H3 3-(1,3-Benzodioxol-5-yl)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one CC1=CC=C(C=C1)CCC2CCN(CC2)C(=O)CCC3=CC4=C(C=C3)OCO4 5.000 24567139 PUBCHEM:(24567139) 2 380.223 773 12.882 731134456064142806 731117983778115570 10380 +1 1 0.411 0.411 -206.750 1.000 1.000 138.319 C33H38N2O6 [M + H]+ C33H39N2O6+ CFMGHURNJYGOCF InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2 1-[4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 5.200 73100953;11786264 COCONUT:(CNP0422168);SUPERNATURAL:(SN0044337);PUBCHEM:(73100953 11786264);LOTUS:(Q104956733 Q104956731) 271581186 559.281 773 12.883 731134486107942642 731117983815864310 10381 +1 1 0.040 0.082 -332.012 1.000 0.433 114.205 C37H42N2O6 [M + H]+ C37H43N2O6+ ZKGBUDJODLZAHS InChI=1S/C37H42N2O6/c1-38-14-12-25-19-35(43-4)32(40)21-28(25)30(38)16-23-6-9-27(10-7-23)45-37-18-24(8-11-34(37)42-3)17-31-29-22-33(41)36(44-5)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3 Grisabine CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)OC)O)OC 6.400 10031670;12305302;12305303;12305304 COCONUT:(CNP0230043);SUPERNATURAL:(SN0472671);MESH:(10031670);PUBCHEM:(10031670 12305302 12305303 12305304);DSSTox:(DTXSID80211112);LOTUS:(Q105378439 Q105378436 Q27252411 Q105378438);PUBMED:(null);KNAPSACK:(ZKGBUDJODLZAHS-UHFFFAOYSA-N) 137710534742 611.312 773 12.883 731134549517431000 731117983853613050 10382 +1 1 0.797 0.797 -77.930 1.000 1.000 210.850 C16H27NO [M + H]+ C16H28NO+ BIALAUUMSWBKIU InChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,17,18) Dodeca-2E,4E,8Z-Trienoic Acid Isobutylamide CCCC=CCCC=CC=CC(=O)NCC(C)C 4.500 53344166;15609889;15609890;71339374 COCONUT:(CNP0258229);LIPIDMAPS:(LMFA08020381);SUPERNATURAL:(SN0026081);PUBCHEM:(53344166 15609889 15609890 71339374);DSSTox:(DTXSID20766818);LOTUS:(Q104936338);PUBMED:(null) 139858018370 250.217 773 12.886 731134550318543085 731117983895556094 10383 +1 1 0.094 0.142 -738.106 0.880 0.878 81.443 C39H69N5O9 [M + H]+ C39H70N5O9+ ZPKFQLBLIWTBSV InChI=1S/C39H69N5O9/c1-9-11-12-13-14-15-16-17-18-19-28(47)22-32(48)44-31(21-25(5)6)37(51)41-30(23-45)36(50)43-34(27(8)46)38(52)40-29(20-24(3)4)35(49)42-33(39(44)53)26(7)10-2/h15-16,24-31,33-34,45-47H,9-14,17-23H2,1-8H3,(H,40,52)(H,41,51)(H,42,49)(H,43,50) 3-(butan-2-yl)-9-(1-hydroxyethyl)-12-(hydroxymethyl)-1-(3-hydroxytetradec-7-enoyl)-6,15-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone CCCCCCC=CCCCC(CC(=O)N1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C1=O)C(C)CC)CC(C)C)C(C)O)CO)CC(C)C)O 6.100 85718797 COCONUT:(CNP0112995);SUPERNATURAL:(SN0476696);PUBCHEM:(85718797) 3145730 752.517 773 12.886 731134492416175973 731117983937499138 10384 +1 1 0.023 0.023 -535.985 1.000 1.000 179.520 C25H35NO4S [M + H]+ C25H36NO4S+ WPMJNLCLKAKMLA InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30) Lomibuvir CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O 5.900 56602586;56643600;56643602;24798764 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00073751);HMDB:(HMDB0259882);BloodExposome:(24798764);CHEBI:(94757);MESH:(24798764);PUBCHEM:(56602586 56643600 56643602 24798764);DSSTox:(DTXSID801025603);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741678 446.236 773 12.887 731134484593798858 731117983979442182 10385 +1 2 0.284 0.284 -273.905 0.020 0.026 28.779 C22H36FNO5S [M + Na]+ C22H36FNNaO5S+ BAGCEJGIBWYVDM InChI=1S/C22H36FNO5S/c1-3-4-6-15-20(23)16-10-14-19-13-9-12-18(19)11-7-5-8-17-22(26,27)21(25)24-30(2,28)29/h5,7,10,14-15,18-19,26-27H,3-4,6,8-9,11-13,16-17H2,1-2H3,(H,24,25) 7-[(1R,2S)-2-(4-fluoronona-1,4-dienyl)cyclopentyl]-2,2-dihydroxy-N-methylsulfonylhept-5-enamide CCCCC=C(CC=CC1CCCC1CC=CCCC(C(=O)NS(=O)(=O)C)(O)O)F 4.500 140344239 PUBCHEM:(140344239) 2 468.218 773 12.888 731134456177389025 731117984017190922 10386 +1 1 0.264 0.264 -65.433 1.000 1.000 312.603 C15H22O [M + H]+ C15H23O+ KOBSLTSXWKEUCB InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3 4,7(11)-Guaiadien-8-One CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C 3.200 50922710;162910300;75582266 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0179091);HMDB:(HMDB0038201);TeroMol:(TKC035373);SUPERNATURAL:(SN0190808);FooDB:(FDB017440);PUBCHEM:(50922710 162910300 75582266);LOTUS:(Q105143741);PUBCHEMANNOTATIONDRUG:(null) 867172362 219.175 773 12.890 731134485969530603 731117984054939662 10387 +1 1 0.031 0.031 -774.982 1.000 0.312 71.363 C34H43N5O5 [M + Na]+ C34H43N5NaO5+ DTWGYWUIWVOFBV InChI=1S/C34H43N5O5/c1-23(40)39(14-10-11-15-44-22-24-12-8-7-9-13-24)31-20-30-26(21-35-31)18-29(25-16-27(42-5)19-28(17-25)43-6)32(36-30)37-33(41)38-34(2,3)4/h7-9,12-13,16-17,19-21,29H,10-11,14-15,18,22H2,1-6H3,(H2,36,37,38,41) N-[4-(benzyloxy)butyl]-N-[2-[[(tert-butylamino)carbonyl]amino]-3-(3,5-dimethoxyphenyl)-3,4-dihydro-1,6-naphthyridin-7-yl]acetamide CC(=O)N(CCCCOCC1=CC=CC=C1)C2=NC=C3CC(C(=NC3=C2)NC(=O)NC(C)(C)C)C4=CC(=CC(=C4)OC)OC 4.100 5330161 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5330161);PUBMED:(null) 16777282 624.315 773 12.890 731134483473919679 731117984092688402 10388 +1 1 0.146 0.146 -182.108 1.000 1.000 201.395 C19H18O6 [M + H]+ C19H19O6+ CGEORJKFOZSMEZ InChI=1S/C19H18O6/c20-14-3-1-10(5-15(14)21)18-12-7-23-19(13(12)8-22-18)11-2-4-16-17(6-11)25-9-24-16/h1-6,12-13,18-21H,7-9H2 4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]benzene-1,2-diol C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC(=C(C=C5)O)O 2.200 95167582;101423087;53325346;23159124;126455918;23872120;102075842;60065988;11427833;46917405;46917406;46917407 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0186863);HMDB:(HMDB0059746);BloodExposome:(46917407);METACYC:(CPD-19800);CHEBI:(136542);SUPERNATURAL:(SN0044891);MESH:(101423087);PUBCHEM:(95167582 101423087 53325346 23159124 126455918 23872120 102075842 60065988 11427833 46917405 46917406 46917407);DSSTox:(DTXSID20693438);LOTUS:(Q74411216);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137765062766 343.118 774 12.894 731134555926327548 731117984168185882 10390 +1 1 0.794 0.909 -72.530 1.000 1.000 124.772 C22H31NO3 [M + H]+ C22H32NO3+ DOGZABSTLUIXJO InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24) Piperchabamide D CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 5.817 16041827;73224847 COCONUT:(CNP0135803);SUPERNATURAL:(SN0071013);PUBCHEM:(16041827 73224847);LOTUS:(Q104985984 Q104985983);PUBMED:(null) 271581250 358.238 774 12.894 731134564554010920 731117984210128926 10391 +1 1 0.098 0.099 -193.830 0.984 0.009 68.231 C23H27NO3 [M + Na]+ C23H27NNaO3+ XRPNJYIZSUSEQR InChI=1S/C23H27NO3/c1-3-24(4-2)14-9-15-26-21-12-7-5-10-18(21)16-19-17-27-22-13-8-6-11-20(22)23(19)25/h5-8,10-13,16H,3-4,9,14-15,17H2,1-2H3 (3E)-3-[[2-[3-(diethylamino)propoxy]phenyl]methylidene]chromen-4-one CCN(CC)CCCOC1=CC=CC=C1C=C2COC3=CC=CC=C3C2=O 4.400 145988961 PUBCHEM:(145988961);PUBMED:(null) 66 388.189 774 12.896 731134557838930184 731117984247877666 10392 +1 1 0.315 0.315 -242.070 1.000 1.000 91.519 C23H27NO3 [M + H]+ C23H28NO3+ VKZWGSCBNWRZOB InChI=1S/C23H27NO3/c1-26-22-18-20(11-13-23(25)24-15-6-3-7-16-24)10-12-21(22)27-17-14-19-8-4-2-5-9-19/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3 (E)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]-1-piperidin-1-ylprop-2-en-1-one COC1=C(C=CC(=C1)C=CC(=O)N2CCCCC2)OCCC3=CC=CC=C3 4.600 72202987 PUBCHEM:(72202987) 2 366.207 774 12.897 731134484723822292 731117984285626406 10393 +1 1 0.049 0.049 -309.537 1.000 1.000 164.829 C36H38N2O6 [M + H]+ C36H39N2O6+ XJHPMYBTFSRADU InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(40)33-19-26(23)28(37)16-22-7-10-30(39)32(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(41-3)36(42-4)35(44-33)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3 4,5-dimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-20,31-diol CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O 6.000 12309386;12309387 COCONUT:(CNP0122301);SUPERNATURAL:(SN0431726);PUBCHEM:(12309386 12309387) 3145730 595.281 774 12.898 731134739326465768 731117984327569450 10394 +1 1 0.008 0.008 -378.408 1.000 0.479 54.989 C43H58N2O6 [M + H]+ C43H59N2O6+ OCSWHFDTUADDSS InChI=1S/C43H58N2O6/c1-7-48-40-28-34(26-36(30-44)42(46)32(3)4)20-22-38(40)50-24-18-16-14-12-10-9-11-13-15-17-19-25-51-39-23-21-35(29-41(39)49-8-2)27-37(31-45)43(47)33(5)6/h20-23,26-29,32-33H,7-19,24-25H2,1-6H3 2-[[4-[13-[4-(2-Cyano-4-methyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]tridecoxy]-3-ethoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile CCOC1=C(C=CC(=C1)C=C(C#N)C(=O)C(C)C)OCCCCCCCCCCCCCOC2=C(C=C(C=C2)C=C(C#N)C(=O)C(C)C)OCC 11.600 139830854 PUBCHEM:(139830854) 2 699.437 774 12.898 731134550012358882 731117984365318190 10395 +1 1 0.041 0.041 -547.629 1.000 0.952 12.613 C30H43NO5 [M + Na]+ C30H43NNaO5+ NHSAUJHOEYLNKH InChI=1S/C30H43NO5/c1-17-7-5-9-29(3)13-25-19(11-23(17)29)21(27(32)35-25)15-31(34)16-22-20-12-24-18(2)8-6-10-30(24,4)14-26(20)36-28(22)33/h19-26,34H,1-2,5-16H2,3-4H3 3-{[({8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl}methyl)(hydroxy)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one CC12CCCC(=C)C1CC3C(C2)OC(=O)C3CN(CC4C5CC6C(=C)CCCC6(CC5OC4=O)C)O 5.200 124794611;124794612;124794613;124794614;124867649;124867650;124867651;124867652;51704543;51704544;51704545;51895195;51895196;51895197;41030148;16403335;4836755;98658355;98658356;98658357;98658359;25572735 COCONUT:(CNP0114350);TeroMol:(TKC162330 TKC162329 TKC162331 TKC162332);SUPERNATURAL:(SN0245869);PUBCHEM:(124794611 124794612 124794613 124794614 124867649 124867650 124867651 124867652 51704543 51704544 51704545 51895195 51895196 51895197 41030148 16403335 4836755 98658355 98658356 98658357 98658359 25572735) 11534338 520.304 774 12.899 731134617096057645 731117984445009974 10397 +1 1 0.206 0.206 -393.329 1.000 1.000 137.286 C30H43NO5 [M + H]+ C30H44NO5+ WAHHOBXSQMNWES InChI=1S/C30H43NO5/c1-7-17(3)14-18(4)15-20(8-2)25(33)16-21-12-13-22-23(10-9-11-24(22)32)30(21,6)28(35)26-27(34)19(5)31-29(26)36/h7,12-14,20-25,32-34H,5,8-11,15-16H2,1-4,6H3,(H,31,36) 3-((1R,2R,5S,8aR)-2-((2R,5E,7E)-3-ethyl-2-hydroxy-5,7-dimethylnona-5,7-dien-1-yl)-5-hydroxy-1-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-hydroxy-5-methylene-1,5-dihydro-2H-pyrrol-2-one CCC(CC(=CC(=CC)C)C)C(CC1C=CC2C(C1(C)C(=O)C3=C(C(=C)NC3=O)O)CCCC2O)O 5.900 87057559;146672899;166450882 CHEBI:(155855);PUBCHEM:(87057559 146672899 166450882);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 33554530 498.322 774 12.899 731134625644049271 731117984407261234 10396 +1 1 0.052 0.052 -219.594 1.000 1.000 73.995 C24H37NO3 [M + H]+ C24H38NO3+ DBIBSAKQUCNMSW InChI=1S/C24H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)25(22(2)26)23(3)27/h22-23,26-27H,4-15H2,1-3H3 N,N-bis(1-hydroxyethyl)icosa-2,4,6-triynamide CCCCCCCCCCCCCC#CC#CC#CC(=O)N(C(C)O)C(C)O 7.600 139696036 PUBCHEM:(139696036) 2 388.285 774 12.901 731134498183344034 731117984482758714 10398 +1 1 0.076 0.076 -268.388 0.998 0.908 34.488 C25H49N5O4 [M + H]+ C25H50N5O4+ SNASBSONTZCZHR InChI=1S/C25H49N5O4/c1-2-18-31-20-22-33-24-25-34-23-21-32-19-17-30-15-13-29(14-16-30)8-4-7-28-11-9-27(10-12-28)6-3-5-26/h1H,3-26H2 3-[4-[3-[4-[2-[2-[2-(2-Prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]propan-1-amine C#CCOCCOCCOCCOCCN1CCN(CC1)CCCN2CCN(CC2)CCCN -0.800 155396876 PUBCHEM:(155396876) 2 484.385 774 12.902 731134478554001021 731117984520507454 10399 +1 1 0.090 0.090 -371.661 0.998 0.716 34.663 C40H50N2O8 [M + H]+ C40H51N2O8+ OPKHHGVAAAFDNU InChI=1S/C40H50N2O8/c43-39-13-11-37(49-31-33-7-3-1-4-8-33)27-35(39)29-41-15-19-45-23-25-47-21-17-42(18-22-48-26-24-46-20-16-41)30-36-28-38(12-14-40(36)44)50-32-34-9-5-2-6-10-34/h1-14,27-28,43-44H,15-26,29-32H2 2,2'-[(1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane-7,16-diyl)bismethylene]bis[4-(benzyloxy)phenol] C1COCCOCCN(CCOCCOCCN1CC2=C(C=CC(=C2)OCC3=CC=CC=C3)O)CC4=C(C=CC(=C4)OCC5=CC=CC=C5)O 4.700 15447862 PUBCHEM:(15447862) 2 687.366 774 12.902 731134670443410659 731117984558256194 10400 +1 1 0.044 0.044 -873.427 1.000 0.995 57.931 C39H48N2O7 [M + H]+ C39H49N2O7+ BDGSTAANTXRHON InChI=1S/C39H48N2O7/c1-40-23-28-16-29(21-31(42)17-28)33(18-26-9-10-34(43)38(19-26)47-2)37(46)22-36(45)30(15-27-12-13-41-24-27)14-25-8-11-35(44)39(20-25)48-32-6-4-3-5-7-32/h8-13,16-17,19-21,24,30,32-33,36,40-45H,3-7,14-15,18,22-23H2,1-2H3 7-[3-(cyclohexyloxy)-4-hydroxyphenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-{3-hydroxy-5-[(methylamino)methyl]phenyl}-6-[(1H-pyrrol-3-yl)methyl]heptan-3-one CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=CNC=C5)O 5.900 162807204;162807206 COCONUT:(CNP0232804);SUPERNATURAL:(SN0022428);PUBCHEM:(162807204 162807206) 3145730 657.354 774 12.906 731134483264204466 731117984637947978 10402 +1 1 0.083 0.083 -398.078 1.000 1.000 80.243 C23H36N2O3 [M + H]+ C23H37N2O3+ WTNPVRFIJAZJAH InChI=1S/C23H36N2O3/c1-27-16-6-15-25(23(26)17-19-9-11-21(28-2)12-10-19)18-20-7-5-14-24-13-4-3-8-22(20)24/h9-12,20,22H,3-8,13-18H2,1-2H3 2-(4-methoxyphenyl)-N-(3-methoxypropyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]acetamide COCCCN(CC1CCCN2C1CCCC2)C(=O)CC3=CC=C(C=C3)OC 3.200 137218744;125428738;125462623;125462624;125462625 COCONUT:(CNP0362792);SUPERNATURAL:(SN0419630);PUBCHEM:(137218744 125428738 125462623 125462624 125462625) 3145730 389.280 774 12.907 731134496316878743 731117984675696718 10403 +1 1 0.057 0.057 -438.176 1.000 1.000 35.153 C17H31NO3 [M + H]+ C17H32NO3+ KQLYTYAPJQNMST InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16(19)13-14-17(20)21/h13-14H,2-12,15H2,1H3,(H,18,19)(H,20,21) 4-Hydroxy-4-(tridecylimino)but-2-enoic acid CCCCCCCCCCCCCNC(=O)C=CC(=O)O 5.400 76419333;56842695 NORMAN:(NS00077556);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(76419333 56842695);DSSTox:(DTXSID601004857) 137506324482 298.238 774 12.908 731134481385156251 731117984717639762 10404 +1 1 -Infinity -Infinity -256.929 1.000 1.000 175.046 C10H23N2O2 [M + H]+ C10H24N2O2+ QBVJVHCAXOSFOO InChI=1S/C10H23N2O2/c1-4-8(11)6-14-10(13)9(12)5-7(2)3/h7-11,13H,4-6,12H2,1-3H3 CCC(COC(C(CC(C)C)N)O)[NH] 0.400 59565238 PUBCHEM:(59565238) 2 204.183 775 12.910 731134488242843413 731117984793137238 10405 +1 2 0.149 0.149 -440.925 0.119 0.100 84.772 C38H72NO7P [M + Na]+ C38H72NNaO7P+ AYUJKXIJCWGKJO InChI=1S/C38H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(40)46-37(36-45-47(41,42)44-34-32-39)35-43-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,30,33,37H,3-8,10,12-14,16,18-29,31-32,34-36,39H2,1-2H3,(H,41,42) CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCC 9.700 134720008;52925050 CHEBI:(168631);LIPIDMAPS:(LMGP02030017);PUBCHEM:(134720008 52925050) 2147483682 708.490 775 12.914 731134485436853984 731117984830885978 10407 +1 1 0.004 0.004 -218.477 1.000 1.000 59.974 C14H28N6O4 [M + Na]+ C14H28N6NaO4+ VDPRBUOZLIFUIM InChI=1S/C14H28N6O4/c1-7(2)10(15)12(22)20-9(5-4-6-18-14(16)17)11(21)19-8(3)13(23)24/h7-10H,4-6,15H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18) 2-[[2-[(2-Amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O)N -3.700 145458826;18232230 CHEBI:(166074);PUBCHEM:(145458826 18232230) 34 367.208 775 12.915 731134491870916415 731117984868634718 10408 +1 2 0.067 0.067 -339.185 0.081 0.000 14.704 C22H29NO3 [M + K]+ C22H29KNO3+ RASGLRQARDJDSK InChI=1S/C22H29NO3/c1-4-20(17-23(5-2)6-3)26-21(24)22(25,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20,25H,4-6,17H2,1-3H3 1-((Diethylamino)methyl)propyl benzilate CCC(CN(CC)CC)OC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O 4.400 203997 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(203997);DSSTox:(DTXSID20935244) 137506062338 394.179 775 12.917 731134493531860857 731117984948326502 10410 +1 1 0.042 0.042 -420.187 0.981 0.994 46.450 C20H39NO6 [M + H]+ C20H40NO6+ UAPFYKYEEDCCTL InChI=1S/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27) Sphingofungin B CCCCCCC(CCCCCCC=CC(C(C(C(C(=O)O)N)O)O)O)O 0.100 9821730;20842182;6439077;6475777;6475778;6475780;6475781;6475782;6477166;10430435;54343456;129332 COCONUT:(CNP0233541);MiMeDB:(MMDBc0019721);CHEBI:(185613);LIPIDMAPS:(LMSP01080062);SUPERNATURAL:(SN0365211);MESH:(6439077);PUBCHEM:(9821730 20842182 6439077 6475777 6475778 6475780 6475781 6475782 6477166 10430435 54343456 129332);DSSTox:(DTXSID801172153);LOTUS:(Q76386687);PUBMED;KNAPSACK:(UAPFYKYEEDCCTL-UHFFFAOYSA-N) 140931760246 390.284 775 12.917 731134487835995902 731117985028018286 10412 +1 1 0.062 0.062 -291.837 0.366 0.509 101.330 C23H25N3O4 [M + K]+ C23H25KN3O4+ CGGCTVKVZKTIME InChI=1S/C23H25N3O4/c1-4-17-7-6-8-18(13-17)26-23-19-14-21(30-12-10-28-5-2)22(29-11-9-27-3)15-20(19)24-16-25-23/h1,6-8,13-16H,5,9-12H2,2-3H3,(H,24,25,26) [11C]Tarceva CCOCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC 3.700 42609709;17813912 PUBCHEMANNOTATIONBIO;PUBCHEM:(42609709 17813912);PUBCHEMANNOTATIONDRUG 50331650 446.147 775 12.917 731134606408970939 731117984990269546 10411 +1 3 0.029 0.029 -205.478 0.089 0.198 7.805 C15H27N7OS [M + K]+ C15H27KN7OS+ VPSMZNKIDSYXOV InChI=1S/C15H27N7OS/c1-5-11-19-14(24-20-11)22-8-6-21(7-9-22)13(17-4)18-10-15(2,3)12(16)23/h5-10H2,1-4H3,(H2,16,23)(H,17,18) 3-[[C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2,2-dimethylpropanamide CCC1=NSC(=N1)N2CCN(CC2)C(=NC)NCC(C)(C)C(=O)N 1.100 120054234 PUBCHEM:(120054234) 2 392.163 775 12.918 731134490109308726 731117985103515766 10414 +1 1 0.034 0.038 -156.977 0.806 0.888 10.031 C18H18O3 [M + H]+ C18H19O3+ WGRIEPVIFFQACJ InChI=1S/C18H18O3/c1-13(14-4-8-16(20-2)9-5-14)12-18(19)15-6-10-17(21-3)11-7-15/h4-12H,1-3H3 1,3-bis(4-methoxyphenyl)but-2-en-1-one CC(=CC(=O)C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC 4.300 5337676;5378170;624792 COCONUT:(CNP0024582);PUBCHEM:(5337676 5378170 624792);DSSTox:(DTXSID70347691);PUBMED:(null) 137441050690 283.133 775 12.918 731134743306860299 731117985065767026 10413 +1 1 0.244 0.244 -235.480 1.000 0.666 119.865 C21H29NO3 [M + K]+ C21H29KNO3+ WPMJTHFVFQVMQT InChI=1S/C21H29NO3/c1-2-3-4-5-6-7-8-9-10-11-20-22-19(21(24)25-20)16-17-12-14-18(23)15-13-17/h12-16,23H,2-11H2,1H3 CCCCCCCCCCCC1=NC(=CC2=CC=C(C=C2)O)C(=O)O1 6.700 154585504;163174251 COCONUT:(CNP0473022);SUPERNATURAL:(SN0416504);PUBCHEM:(154585504 163174251) 3145730 382.178 775 12.918 731134488607747863 731117985220956290 10417 +1 1 0.831 0.831 -185.477 1.000 0.998 48.518 C21H29NO3 [M + Na]+ C21H29NNaO3+ FAXXHNWVMKTOFF InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2 Piperrolein B C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3 4.900 21580213;89728368;71436840 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0185056);HMDB:(HMDB0030340);CHEBI:(177772);SUPERNATURAL:(SN0080793);FooDB:(FDB002183);PUBCHEM:(21580213 89728368 71436840);DSSTox:(DTXSID101317592);LOTUS:(Q76512001 Q104992489);GNPS:(CCMSLIB00000848139);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297741418 366.204 775 12.919 731134492130963285 731117985262899334 10418 +1 1 0.292 0.361 -173.834 1.000 0.120 30.523 C22H29NO3 [M + Na]+ C22H29NNaO3+ RPOYGOULCHMVBB InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24) Retrofractamide B CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2 5.420 5372162;585120;12940598 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0219431);HMDB:(HMDB0033449);CHEBI:(174775);SUPERNATURAL:(SN0331785);FooDB:(FDB011487);PUBCHEM:(5372162 585120 12940598);DSSTox:(DTXSID001318630);LOTUS:(Q76305617 Q105242870);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 378.205 775 12.919 731134493712215939 731117985300648074 10419 +1 1 0.387 0.387 -141.980 1.000 1.000 121.140 C18H25NO2 [M + H]+ C18H26NO2+ PPSOZSRREJCJKT InChI=1S/C18H25NO2/c1-21-15-10-8-14(9-11-15)18(20)16-6-2-3-7-17(16)19-12-4-5-13-19/h8-11,16-17H,2-7,12-13H2,1H3 (4-methoxyphenyl)-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]methanone COC1=CC=C(C=C1)C(=O)C2CCCCC2N3CCCC3 3.500 125473652 PUBCHEM:(125473652) 2 288.196 775 12.919 731134492034494282 731117985338396814 10420 +1 1 0.098 0.098 -242.459 1.000 1.000 56.010 C23H47NO4 [M + H]+ C23H48NO4+ FQTHQAYXTJLXFZ InChI=1S/C23H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)21-24(19-20-25)18-17-23(27)28/h22,25-26H,2-21H2,1H3,(H,27,28) N-(2-Hydroxyethyl)-N-(2-hydroxyoctadecyl)-beta-alanine CCCCCCCCCCCCCCCCC(CN(CCC(=O)O)CCO)O 4.500 44145442;99119526;99119527 NORMAN:(NS00062752 NS00091306);PUBCHEM:(44145442 99119526 99119527);DSSTox:(DTXSID30990728 DTXSID90990724) 137439215618 402.359 775 12.919 731134492273569632 731117985380339858 10421 +1 1 -Infinity -Infinity -396.117 1.000 0.345 127.688 C17H28N3O5 [M + H]+ C17H29N3O5+ ULPGCQBVEJPDDF InChI=1S/C17H28N3O5/c1-15(2,3)25-14(23)18-19-9-11-10(8-12(19)13(21)22)16(4,5)20(24)17(11,6)7/h12H,8-9H2,1-7H3,(H,18,23)(H,21,22) [1,1,3,3-Tetramethyl-2,3,4,5,6,7-hexahydro-5-(tert-butoxycarbonylamino)-6-carboxy-1H-pyrrolo[3,4-c]pyridine-2-yloxy]radical CC1(C2=C(CN(C(C2)C(=O)O)NC(=O)OC(C)(C)C)C(N1[O])(C)C)C -1.000 101265222 PUBCHEM:(101265222) 2 355.210 775 12.921 731134571390726522 731117985460031642 10423 +1 2 0.098 0.098 -438.690 0.253 0.340 68.001 C37H60N6O5 [M + Na]+ C37H60N6NaO5+ XEDWJYKSXGXEJU InChI=1S/C37H60N6O5/c1-25(2)30(41(7)36(48)32(37(3,4)5)39-34(46)27-17-11-12-20-40(27)6)24-42-21-13-19-29(42)35(47)43-22-14-18-28(43)33(45)38-23-31(44)26-15-9-8-10-16-26/h8-10,15-16,25,27-32,44H,11-14,17-24H2,1-7H3,(H,38,45)(H,39,46) N-[1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide CC(C)C(CN1CCCC1C(=O)N2CCCC2C(=O)NCC(C3=CC=CC=C3)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C4CCCCN4C 4.000 58650509;58650585;21032164;66595511;66595692;89934487;89934488;70967535;70967538;164088677;164088678;149198150;71012972;57675307;57675431 PUBCHEM:(58650509 58650585 21032164 66595511 66595692 89934487 89934488 70967535 70967538 164088677 164088678 149198150 71012972 57675307 57675431) 2 691.449 775 12.921 731134502146961338 731117985501974686 10424 +1 1 0.003 0.003 -384.841 0.970 0.408 33.054 C17H27BN4O3 [M + H]+ C17H28BN4O3+ UZVDFSBVOXUSDV InChI=1S/C17H27BN4O3/c1-19-6-10-21(11-7-19)17(23)22-12-8-20(9-13-22)14-15-2-4-16(5-3-15)18(24)25/h2-5,24-25H,6-14H2,1H3 [4-[[4-(4-Methylpiperazine-1-carbonyl)piperazin-1-yl]methyl]phenyl]boronic acid B(C1=CC=C(C=C1)CN2CCN(CC2)C(=O)N3CCN(CC3)C)(O)O -0.001 89556252 PUBCHEM:(89556252) 2 346.228 775 12.922 731134499827511214 731117985590055078 10426 +1 1 0.738 0.738 -76.729 1.000 1.000 169.618 C22H27NO3 [M + H]+ C22H28NO3+ NYSPLUVUHIKYHV InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2 1-[(2E,4E,10E)-10-(3,4-Methylenedioxyphenyl)-2,4,10-Undecatrienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.100 50994145;75597680 COCONUT:(CNP0085239);CHEBI:(70089);SUPERNATURAL:(SN0258788);PUBCHEM:(50994145 75597680);PUBMED:(null) 3145826 354.207 775 12.922 731134510384574470 731117985673941166 10428 +1 1 0.197 0.225 -79.195 1.000 1.000 170.479 C15H24O [M - H2O + H]+ C15H23+ DGKLUHYAEJEIKG InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h5-6,12-14,16H,7-9H2,1-4H3 CC1=CCC(CC2C1CC=C2C)C(C)(C)O 3.672 TeroMol:(TKC035338) 8388608 203.180 775 12.923 731134503480750020 731117985820741818 10431 +1 1 0.773 0.773 -68.251 1.000 0.936 121.996 C22H29NO3 [M + H]+ C22H30NO3+ VZDKNTSKFORBBF InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h7-8,11-14,17H,1-6,9-10,15-16,18H2 1-[(2E,10E)-11-(3,4-Methylenedioxyphenyl)-2,10-Undecadienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 5.500 85258614;10760681 COCONUT:(CNP0245562);CHEBI:(70100);SUPERNATURAL:(SN0404023);PUBCHEM:(85258614 10760681);PUBMED:(null) 3145826 356.222 775 12.923 731134505837948885 731117985866879166 10432 +1 1 0.025 0.025 -255.950 1.000 1.000 71.815 C14H28N6O4 [M + H]+ C14H29N6O4+ FDWPQTGLLXBBMJ InChI=1S/C14H28N6O4/c1-6-7-15-12-16-13(19(8-21-2)9-22-3)18-14(17-12)20(10-23-4)11-24-5/h6-11H2,1-5H3,(H,15,16,17,18) 2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine CCCNC1=NC(=NC(=N1)N(COC)COC)N(COC)COC 1.900 159792083 PUBCHEM:(159792083) 2 345.225 775 12.924 731134495683538827 731117985925599426 10433 +1 1 0.044 0.066 -65.809 1.000 1.000 163.366 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 775 12.924 731134493041127284 731117986022068426 10435 +1 1 0.050 0.050 -753.560 1.000 0.605 118.231 C43H56N2O6 [M + H]+ C43H57N2O6+ CGMRRAZKUUCKCN InChI=1S/C43H56N2O6/c1-28-11-5-6-24-51-27-32(16-8-14-29(2)13-7-12-28)34-20-22-43(40(34)49)37(18-10-23-46)33(19-21-42(43,4)50)30(3)38(47)25-31-15-9-17-35-36(31)26-39(48)45-41(35)44/h8-9,12,14-17,34,37,40-41,46,49-50H,2,7,10-11,13,18-27,44H2,1,3-4H3,(H,45,48) 1-amino-5-{3-[1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-2-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]-2-oxobutyl}-1,2,3,4-tetrahydroisoquinolin-3-one CC1=CCCC(=C)C=CC=C(COCC#CC1)C2CCC3(C2O)C(C(=C(C)C(=O)CC4=C5CC(=O)NC(C5=CC=C4)N)CCC3(C)O)CCCO 2.900 162827646;162827647;162827648 COCONUT:(CNP0090800);SUPERNATURAL:(SN0045137);PUBCHEM:(162827646 162827647 162827648) 3145730 697.421 775 12.925 731134507050102767 731117986105954514 10437 +1 1 0.120 0.120 -353.201 0.987 0.990 14.912 C22H27NO3 [M + Na]+ C22H27NNaO3+ WFMWFIJMQIVRKV InChI=1S/C22H27NO3/c1-3-25-20-10-12-21(13-11-20)26-16-18-6-8-19(9-7-18)22(24)23-14-4-5-17(2)15-23/h6-13,17H,3-5,14-16H2,1-2H3 [4-[(4-ethoxyphenoxy)methyl]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone CCOC1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)N3CCCC(C3)C 4.500 1316542;1316544;2942250 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(1316542 1316544 2942250);PUBMED:(null) 16777282 376.189 775 12.925 731134512326537244 731117986064011470 10436 +1 1 0.516 0.773 -71.786 1.000 1.000 220.671 C21H24O4 [M + H]+ C21H25O4+ ITFKWUHXYCXXFF InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3 Acuminatin CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC 4.700 5315037;53934174;162901886;6441048;6442251;71763018;162485;177897 COCONUT:(CNP0170051);CHEBI:(132649);SUPERNATURAL:(SN0154687);MESH:(6441048);PUBCHEM:(5315037 53934174 162901886 6441048 6442251 71763018 162485 177897);DSSTox:(DTXSID201317357);LOTUS:(Q105120013 Q105120015 Q27281398 Q105120014);PUBMED:(null);KNAPSACK:(ITFKWUHXYCXXFF-UHFFFAOYSA-N) 137710534774 341.175 776 12.925 731134511642865681 731117986181451994 10439 +1 1 0.115 0.115 -601.721 1.000 0.265 145.252 C43H56N2O6 [M + Na]+ C43H56N2NaO6+ UJVZJVOEJWCAKQ InChI=1S/C43H57N2O6/c1-29(2)50-41(46)51-40-31(16-21-38-42(4,5)34-27-30(3)13-19-36(34)44(38)23-11-25-47-8)14-15-32(40)17-22-39-43(6,7)35-28-33(49-10)18-20-37(35)45(39)24-12-26-48-9/h13,16-22,27-29H,11-12,14-15,23-26H2,1-10H3/q+1 [(5E)-2-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopenten-1-yl] propan-2-yl carbonate CC1=CC2=C(C=C1)N(C(=CC=C3CCC(=C3OC(=O)OC(C)C)C=CC4=[N+](C5=C(C4(C)C)C=C(C=C5)OC)CCCOC)C2(C)C)CCCOC 7.900 157866466 PUBCHEM:(157866466) 2 719.406 776 12.926 731134515547762728 731117986219200734 10440 +1 1 0.537 0.537 -161.154 1.000 0.997 204.234 C23H25NO3 [M + H]+ C23H26NO3+ QYEPEFYDOQRRCE InChI=1S/C23H25NO3/c25-23(11-9-20-8-10-21-22(16-20)27-17-26-21)24-14-12-19(13-15-24)7-6-18-4-2-1-3-5-18/h1-5,8-11,16,19H,6-7,12-15,17H2 (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one C1CN(CCC1CCC2=CC=CC=C2)C(=O)C=CC3=CC4=C(C=C3)OCO4 5.121 33309490 PUBCHEM:(33309490) 2 364.191 776 12.927 731134570967101806 731117986256949474 10441 +1 3 0.137 0.137 -265.344 0.024 0.064 31.395 C23H18FN5O4 [M + H]+ C23H19FN5O4+ OGYUWIMZDXHPEF InChI=1S/C23H18FN5O4/c1-32-20-14-28(18-8-7-16(13-17(18)24)27-11-12-33-23(27)31)26-21(22(20)30)19-9-10-25-29(19)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3 3-[3-Fluoranyl-4-[5-Methoxy-4-Oxidanylidene-3-(2-Phenylpyrazol-3-Yl)pyridazin-1-Yl]phenyl]-1,3-Oxazolidin-2-One COC1=CN(N=C(C1=O)C2=CC=NN2C3=CC=CC=C3)C4=C(C=C(C=C4)N5CCOC5=O)F 3.300 46848917 PUBCHEMANNOTATIONBIO;PUBCHEM:(46848917);PUBMED 16777282 448.143 776 12.928 731134535848194190 731117986353418474 10443 +1 1 0.962 0.962 -23.357 1.000 1.000 74.495 C21H29NO3 [M + H]+ C21H30NO3+ FAXXHNWVMKTOFF InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2 Piperrolein B C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3 4.900 21580213;89728368;71436840 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0185056);HMDB:(HMDB0030340);CHEBI:(177772);SUPERNATURAL:(SN0080793);FooDB:(FDB002183);PUBCHEM:(21580213 89728368 71436840);DSSTox:(DTXSID101317592);LOTUS:(Q76512001 Q104992489);GNPS:(CCMSLIB00000848139);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297741418 344.223 776 12.930 731137260593924985 731117986416333038 10444 +1 1 0.097 0.097 -312.836 1.000 1.000 47.832 C26H39NO6 [M + H]+ C26H40NO6+ OXWFTNMEIGYZLV InChI=1S/C26H39NO6/c1-18(13-19-14-24(31-5)26(33-7)25(15-19)32-6)21-17-23(30-4)22(29-3)16-20(21)9-11-27(2)10-8-12-28/h14-18,28H,8-13H2,1-7H3 3-[2-[4,5-dimethoxy-2-[(2R)-1-(3,4,5-trimethoxyphenyl)propan-2-yl]phenyl]ethyl-methylamino]propan-1-ol CC(CC1=CC(=C(C(=C1)OC)OC)OC)C2=CC(=C(C=C2CCN(C)CCCO)OC)OC 4.300 118215511 PUBCHEM:(118215511) 2 462.286 776 12.930 731137266746969009 731117986462470386 10445 +1 1 0.058 0.058 -599.927 0.875 0.942 49.114 C35H50N2O9 [M + H]+ C35H51N2O9+ LWKRHGYIPYNGBA InChI=1S/C35H50N2O9/c1-7-37-16-32(17-45-30(39)19-10-8-9-11-22(19)36)13-12-24(43-5)34-21-14-20-23(42-4)15-33(40,25(21)26(20)46-29(38)18(2)3)35(41,31(34)37)28(44-6)27(32)34/h8-11,18,20-21,23-28,31,40-41H,7,12-17,36H2,1-6H3 Trifoliolasine A CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C(C)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N 2.600 101341023;85434696;12112820 COCONUT:(CNP0193361);TeroMol:(TKC173889);SUPERNATURAL:(SN0217260);MESH:(101341023);PUBCHEM:(101341023 85434696 12112820);LOTUS:(Q105158367);PUBMED:(null);KNAPSACK:(LWKRHGYIPYNGBA-UHFFFAOYSA-N) 279969878 643.358 776 12.931 731134544240996533 731117986500219126 10446 +1 1 0.233 0.233 -285.578 1.000 1.000 112.141 C24H34N2O3 [M + H]+ C24H35N2O3+ ZHRGKDDDZCFYDL InChI=1S/C24H34N2O3/c27-24-13-20-8-10-25(14-18-4-2-1-3-5-18)16-21(20)9-11-26(24)15-19-6-7-22-23(12-19)29-17-28-22/h6-7,12,18,20-21H,1-5,8-11,13-17H2 C1CCC(CC1)CN2CCC3CC(=O)N(CCC3C2)CC4=CC5=C(C=C4)OCO5 4.100 163181562;74505929;26742831 COCONUT:(CNP0477627);SUPERNATURAL:(SN0470657);PUBCHEM:(163181562 74505929 26742831) 3145730 399.265 776 12.931 731134542349365417 731117986537967866 10447 +1 1 0.058 0.058 -832.739 0.999 0.033 169.854 C44H56N2O6 [M + Na]+ C44H56N2NaO6+ YXDVOGZBLQJFOQ InChI=1S/C44H56N2O6/c1-52-41-25-33-15-17-39(48)44(51)43(50)38-24-35(34(27-47)13-12-28-8-4-2-5-9-28)22-30(20-29-18-19-46-42(45)23-29)21-32(38)14-16-36(37(33)26-40(41)49)31-10-6-3-7-11-31/h3,6-7,10-11,18,23,25-26,28,30,32,34-36,38,44,46-47,49,51H,2,4-5,8-9,12-13,15,17,19-22,24,27,45H2,1H3 COC1=C(C=C2C(C#CC3CC(CC(CC3C(=O)C(C(=O)CCC2=C1)O)C(CCC4CCCCC4)CO)CC5=CCNC(=C5)N)C6=CC=CC=C6)O 8.100 163180456;163180457 COCONUT:(CNP0476909);SUPERNATURAL:(SN0462663);PUBCHEM:(163180456 163180457) 3145730 731.405 776 12.932 731134569763336539 731117986579910910 10448 +1 1 0.031 0.031 -401.864 1.000 1.000 177.856 C25H34N2O3 [M + H]+ C25H35N2O3+ MBXADFLSFSJJOZ InChI=1S/C25H34N2O3/c1-3-30-25-12-8-22(9-13-25)19-27-17-16-26(20-23(27)14-18-28)15-4-5-21-6-10-24(29-2)11-7-21/h4-13,23,28H,3,14-20H2,1-2H3 2-[1-[(4-Ethoxyphenyl)methyl]-4-[3-(4-methoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol CCOC1=CC=C(C=C1)CN2CCN(CC2CCO)CC=CC3=CC=C(C=C3)OC 3.800 16188705;30722494;72076803;93233449 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16188705 30722494 72076803 93233449);PUBMED:(null) 16777282 411.265 776 12.937 731137289740143739 731117986626048258 10449 +1 1 0.625 0.625 -60.407 1.000 1.000 149.250 C15H29NO [M + H]+ C15H30NO+ IRKQPJWARJIXFG InChI=1S/C15H29NO/c1-3-5-7-8-9-10-11-13-15(17)16-14-12-6-4-2/h11,13H,3-10,12,14H2,1-2H3,(H,16,17) N-pentyldec-2-enamide CCCCCCCC=CC(=O)NCCCCC 5.300 86694800;123895106 PUBCHEM:(86694800 123895106) 2 240.233 776 12.940 731134505997332448 731117986667991302 10450 +1 1 0.198 0.198 -93.028 1.000 1.000 60.871 C18H39NO [M + H]+ C18H40NO+ IBOBFGGLRNWLIL InChI=1S/C18H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2,3)20/h4-18H2,1-3H3 Hexadecyldimethylamine N-oxide CCCCCCCCCCCCCCCC[N+](C)(C)[O-] 7.500 3032528 NORMAN:(NS00013934);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3032528);DSSTox:(DTXSID2051471) 137506324482 286.311 776 12.940 731134506097995746 731117986714128650 10451 +1 1 0.002 0.002 -426.012 1.000 0.997 102.921 C35H61N5O7 [M + H]+ C35H62N5O7+ ANLSTSDHVPNPSF InChI=1S/C35H61N5O7/c1-3-26-8-5-11-29(14-26)19-38-32(42)45-22-35(4-2,23-46-33(43)39-20-30-12-6-9-27(15-30)17-36)24-47-34(44)40-21-31-13-7-10-28(16-31)18-37-25-41/h26-31H,3-24,36H2,1-2H3,(H,38,42)(H,39,43)(H,40,44) [2-[(3-ethylcyclohexyl)methylcarbamoyloxymethyl]-2-[[3-(isocyanatomethyl)cyclohexyl]methylcarbamoyloxymethyl]butyl] N-[[3-(aminomethyl)cyclohexyl]methyl]carbamate CCC1CCCC(C1)CNC(=O)OCC(CC)(COC(=O)NCC2CCCC(C2)CN)COC(=O)NCC3CCCC(C3)CN=C=O 7.200 146644662 PUBCHEM:(146644662) 2 664.464 777 12.942 731134509382135803 731117986756071694 10452 +1 1 0.153 0.153 -429.099 1.000 1.000 53.682 C24H35NO4 [M + H]+ C24H36NO4+ AFFNDINOYQEJPP InChI=1S/C24H35NO4/c1-5-25(6-2)18-10-17-23(3,4)29-22(27)24(28,19-11-8-7-9-12-19)20-13-15-21(26)16-14-20/h7-9,11-12,20-21,26,28H,5-6,13-16,18H2,1-4H3 [5-(Diethylamino)-2-methylpent-3-yn-2-yl] 2-hydroxy-2-(4-hydroxycyclohexyl)-2-phenylacetate CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCC(CC1)O)(C2=CC=CC=C2)O 3.200 154699472 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00117238);PUBCHEM:(154699472);PUBCHEMANNOTATIONDRUG:(null) 50593794 402.265 777 12.946 731134534271135873 731117986798014738 10453 +1 1 0.202 0.202 -124.831 1.000 0.500 216.247 C21H22O6 [M + H]+ C21H23O6+ AWOGQCSIVCQXBT InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3 Kobusin COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC 2.800 101066121;124932703;124932704;144314604;53393585;5317318;5320622;137705003;162875204;156599162;92417132;12697524;11210905;11440121;92966415;92966437;10926754;129290;182278;138107453;24728720 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0038236);BloodExposome:(10926754);SUPERNATURAL:(SN0017305);MESH:(129290 182278 5320622 10926754 24728720 92417132);FooDB:(FDB017481);PUBCHEM:(101066121 124932703 124932704 144314604 53393585 5317318 5320622 137705003 162875204 156599162 92417132 12697524 11210905 11440121 92966415 92966437 10926754 129290 182278 138107453 24728720);COCONUT:(CNP0140264);CHEBI:(80822 133905 175764);KEGG:(C16957 C17844);DSSTox:(DTXSID00189723 DTXSID50987817 DTXSID901317922);LOTUS:(Q104398830 Q104392565 Q104920171 Q104920166 Q27149865 Q104920162 Q103815905 Q104920159 Q83061925);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(AWOGQCSIVCQXBT-UHFFFAOYSA-N) 138301931902 371.150 777 12.947 731134527564443749 731117986886095126 10454 +1 1 0.539 0.539 -25.239 1.000 1.000 75.071 C21H44NO7P [M + H]+ C21H45NO7P+ YVYMBNSKXOXSKW InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) 1-Hexadecanoyl-Sn-Glycero-3-Phosphoethanolamine CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O 2.400 101048330;9547069;5256421;58177710;162641012;25229539;72199749;89229 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0011503 HMDB0256030);MiMeDB:(MMDBc0000642 MMDBc0031534);BloodExposome:(9547069 89229 58177710);LIPIDMAPS:(LMGP02050002);SUPERNATURAL:(SN0461766);MESH:(89229);FooDB:(FDB028219);PUBCHEM:(101048330 9547069 5256421 58177710 162641012 25229539 72199749 89229);GNPS:(CCMSLIB00003088886 CCMSLIB00003118358 CCMSLIB00003101483 CCMSLIB00003115270 CCMSLIB00003132037 CCMSLIB00003114612 CCMSLIB00003096647 CCMSLIB00003104003 CCMSLIB00003093861 CCMSLIB00003116241 CCMSLIB00003134845);COCONUT:(CNP0346648);NORMAN:(NS00047196);METACYC:(CPD-8353);CHEBI:(73004 176760 73134);DSSTox:(DTXSID20927386 DTXSID701334443);LOTUS:(Q82902009 Q27140332);YMDB:(YMDB01197);PUBCHEMANNOTATIONDRUG;LIPID:(LPE(16:0));PUBMED 145818458222 454.294 777 12.948 731134626222863245 731117986932232474 10456 +1 1 0.293 0.293 -128.968 1.000 0.333 125.830 C21H22O6 [M - H2O + H]+ C21H21O5+ UUUXPUGZNDRYSV InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3 Beta-Methylcubebin COC1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 3.900 75048908;101690800;10067738;143315948;44575384;59800034 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0230990);SUPERNATURAL:(SN0380731);MESH:(59800034);PUBCHEM:(75048908 101690800 10067738 143315948 44575384 59800034);LOTUS:(Q104399134 Q105279617 Q105279615);PUBMED:(null);KNAPSACK:(UUUXPUGZNDRYSV-UHFFFAOYSA-N) 288358486 353.139 777 12.948 731134516667641907 731117986978369822 10457 +1 1 0.103 0.103 -238.505 0.578 0.588 17.806 C21H38N6O5 [M + H]+ C21H39N6O5+ SDHUBIMNNXCDCV InChI=1S/C21H38N6O5/c1-12(2)9-16(25-14(5)29)19(31)27-17(10-13(3)4)20(32)26-15(18(30)11-28)7-6-8-24-21(22)23/h11-13,15-17H,6-10H2,1-5H3,(H,25,29)(H,26,32)(H,27,31)(H4,22,23,24) (3S)-3-[(Ac-L-Leu-L-Leu-)Amino]-6-guanidino-2-oxohexanal CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)C=O)NC(=O)C 0.300 10095492 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(10095492);PUBMED:(null) 16777282 455.297 777 12.950 731134607990223580 731117987020312866 10458 +1 1 0.291 0.291 -290.135 1.000 1.000 218.988 C23H27NO3 [M + H]+ C23H28NO3+ VKZWGSCBNWRZOB InChI=1S/C23H27NO3/c1-26-22-18-20(11-13-23(25)24-15-6-3-7-16-24)10-12-21(22)27-17-14-19-8-4-2-5-9-19/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3 (E)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]-1-piperidin-1-ylprop-2-en-1-one COC1=C(C=CC(=C1)C=CC(=O)N2CCCCC2)OCCC3=CC=CC=C3 4.600 72202987 PUBCHEM:(72202987) 2 366.207 777 12.955 731134567011873076 731117987062255910 10459 +1 1 0.011 0.011 -329.082 1.000 0.999 114.912 C37H40N2O6 [M + H]+ C37H41N2O6+ IIQSJHUEZBTSAT InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 Limacine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 6.100 163130208;163130209;163130210;5317313;5458555;7656034;73481;100257;321937;11902300;11911288 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208359 CNP0445387 CNP0449732);HMDB:(HMDB0242612);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(100257 5458555 73481 321937 7656034);CHEBI:(132893);SUPERNATURAL:(SN0146669);MESH:(73481 100257 321937 5458555 7656034);PUBCHEM:(163130208 163130209 163130210 5317313 5458555 7656034 73481 100257 321937 11902300 11911288);DSSTox:(DTXSID40893498 DTXSID90955479);LOTUS:(Q72478063 Q15410976 Q104402141 Q104403741 Q104390670);PUBMED:(null);KNAPSACK:(IIQSJHUEZBTSAT-UHFFFAOYSA-N) 137798615166 609.297 777 12.956 731134573068448158 731117988102443306 10460 +1 1 0.019 0.019 -420.032 1.000 1.000 96.092 C25H33NO4 [M + H]+ C25H34NO4+ JVPRHRIFERQAJU InChI=1S/C25H33NO4/c1-24(2)11-17(27)22(18(28)12-24)21(15-7-9-16(10-8-15)26(5)6)23-19(29)13-25(3,4)14-20(23)30/h7-10,21-23H,11-14H2,1-6H3 2-[[4-(Dimethylamino)phenyl](4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione CC1(CC(=O)C(C(=O)C1)C(C2C(=O)CC(CC2=O)(C)C)C3=CC=C(C=C3)N(C)C)C 3.300 1206913 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(1206913);DSSTox:(DTXSID20360971) 137455730690 412.249 778 12.960 731134577434718680 731117988144386350 10461 +1 1 0.416 0.416 -117.465 1.000 1.000 141.724 C22H33NO [M + H]+ C22H34NO+ TWBUZSGAPOMQHC InChI=1S/C22H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h10-13,16-19,21H,4-7,14-15,20H2,1-3H3,(H,23,24) Octadeca-2E,4E,8E,10Z-Tetraene-12-Ynoic Acid Isobutylamide CCCCCC#CC=CC=CCCC=CC=CC(=O)NCC(C)C 6.700 86080848 COCONUT:(CNP0285570);SUPERNATURAL:(SN0361579);PUBCHEM:(86080848);LOTUS:(Q105265704 Q105265706 Q105265705 Q105265702) 271581186 328.264 778 12.962 731134545209880769 731117988224078134 10463 +1 1 0.184 0.184 -369.206 1.000 1.000 152.608 C40H44N2O7 [M + H]+ C40H45N2O7+ CMTKCIMTAINHTK InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45) 4-(1,3-Benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6 4.300 9961347;100950179;49824170 MESH:(9961347);PUBCHEM:(9961347 100950179 49824170);PUBMED:(null) 70 665.323 778 12.962 731134604156629665 731117988320547134 10465 +1 1 0.594 0.704 -128.813 1.000 1.000 206.052 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 778 12.963 731134745466926883 731117988358295874 10466 +1 1 0.717 0.832 -119.956 1.000 1.000 211.557 C17H25NO [M + H]+ C17H26NO+ AMSXTZUCNOKUEN InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2 3-Hydroxyphencyclidine C1CCC(CC1)(C2=CC(=CC=C2)O)N3CCCCC3 4.204 133277 NORMAN:(NS00067978);MESH:(133277);PUBCHEM:(133277);DSSTox:(DTXSID20229918);PUBMED:(null) 137439215686 260.201 778 12.964 731134747522135891 731117988408627526 10467 +1 1 0.275 0.275 -177.184 1.000 1.000 57.978 C17H25NO [M + Na]+ C17H25NNaO+ PSKIOIDCXFHNJA InChI=1S/C17H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(19)18-16(2)3/h4-9,12-16H,10-11H2,1-3H3,(H,18,19) N-(propan-2-yl)tetradeca-2,4,8,10,12-pentaenamide CC=CC=CC=CCCC=CC=CC(=O)NC(C)C 4.300 5321102;78385454;132536758 COCONUT:(CNP0295069);SUPERNATURAL:(SN0293959);PUBCHEM:(5321102 78385454 132536758);LOTUS:(Q105214223);PUBMED:(null) 271581250 282.183 778 12.965 731134748239361891 731117988446376266 10468 +1 1 0.038 0.038 -308.462 1.000 0.998 78.165 C18H20ClN3O3 [M + H]+ C18H21ClN3O3+ XHGGEOFGEATWIU InChI=1S/C18H20ClN3O3/c1-12-20-16(25-21-12)14-10-22(11-18(14)6-8-24-9-7-18)17(23)13-4-2-3-5-15(13)19/h2-5,14H,6-11H2,1H3 (2-Chlorophenyl)[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]dec-2-yl]methanone CC1=NOC(=N1)C2CN(CC23CCOCC3)C(=O)C4=CC=CC=C4Cl 2.600 96080805;96080806;71836224 SUPERNATURAL:(SN0430153);PUBCHEM:(96080805 96080806 71836224) 1048578 362.126 778 12.967 731134552067567857 731117988563816790 10471 +1 1 0.044 0.044 -486.786 1.000 1.000 140.900 C26H37NO4 [M + H]+ C26H38NO4+ VTQHDICZORLCQT InChI=1S/C26H37NO4/c1-4-7-8-12-20-30-24-17-15-23(16-18-24)26(29,22-13-10-9-11-14-22)25(28)31-21-19-27(5-2)6-3/h9-11,13-18,29H,4-8,12,19-21H2,1-3H3 4-(Hexyloxy)benzilic acid 2-diethylaminoethyl ester CCCCCCOC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)OCCN(CC)CC)O 5.700 201539 BloodExposome:(201538 201539);PUBCHEM:(201539);DSSTox:(DTXSID00977465) 137443147778 428.280 778 12.969 731134624050213717 731117988601565530 10472 +1 1 0.039 0.039 -311.624 0.989 0.898 96.342 C33H57N5O6 [M + H]+ C33H58N5O6+ KDOGKGLXTJQXRR InChI=1S/C33H57N5O6/c1-15-16-17-18-24(44-14)19-25(39)35(10)27(21(4)5)31(41)37(12)29(23(8)9)33(43)38(13)28(22(6)7)32(42)36(11)26(20(2)3)30(34)40/h1,19-23,26-29H,16-18H2,2-14H3,(H2,34,40) Dragonamide C CC(C)C(C(=O)N)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C=C(CCCC#C)OC 4.100 74342486;163036055;24878746 COCONUT:(CNP0315730);SUPERNATURAL:(SN0182705);MESH:(24878746);PUBCHEM:(74342486 163036055 24878746);LOTUS:(Q105139272 Q77492931);PUBMED 271581254 620.438 778 12.970 731134626067673986 731117988643508574 10473 +1 1 0.136 0.152 -127.547 1.000 0.463 151.989 C16H25NO [M + H]+ C16H26NO+ LNARJATWMIXKCY InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4,6-7,10-13,15H,1,5,8-9,14H2,2-3H3,(H,17,18) N-(2-methylpropyl)dodeca-2,4,8,11-tetraenamide CC(C)CNC(=O)C=CC=CCCC=CCC=C 4.300 85573065 COCONUT:(CNP0217844);SUPERNATURAL:(SN0210019);PUBCHEM:(85573065) 3145730 248.201 778 12.974 731134628789777325 731117988681257314 10474 +1 1 0.924 0.924 -58.133 1.000 1.000 107.915 C21H35NO [M + H]+ C21H36NO+ OVIAKACTZLFBOR InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h7-8,12-13,15,18H,2-6,9-11,14,16-17,19-20H2,1H3 (2E,4E)-1-piperidin-1-ylhexadeca-2,4,9-trien-1-one CCCCCCC=CCCCC=CC=CC(=O)N1CCCCC1 6.400 155293300 NORMAN:(NS00097087);SUPERNATURAL:(SN0276190);PUBCHEM:(155293300) 1310722 318.280 778 12.974 731134572028260756 731117988719006054 10475 +1 1 0.070 0.070 -394.712 1.000 1.000 96.914 C26H35NO5 [M + H]+ C26H36NO5+ DEENPULTBHEOJC InChI=1S/C26H35NO5/c1-16-13-21(28)24(30)25(32-16)26(9-11-31-12-10-26)15-22(29)27-23-18-6-4-8-20(23)19-7-3-2-5-17(19)14-18/h13,18,20,23,30H,2-12,14-15H2,1H3,(H,27,29) 2-[4-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)oxan-4-yl]-N-{tricyclo[7.3.1.0²,⁷]tridec-2(7)-en-13-yl}acetamide CC1=CC(=O)C(=C(O1)C2(CCOCC2)CC(=O)NC3C4CCCC3C5=C(C4)CCCC5)O 2.800 163025458;135640043 COCONUT:(CNP0302960);SUPERNATURAL:(SN0063419);PUBCHEM:(163025458 135640043) 3145730 442.260 779 12.976 731134558707151122 731117988756754794 10476 +1 1 0.066 0.066 -539.560 0.980 0.070 45.595 C33H43NO9 [M + Na]+ C33H43NNaO9+ OSEQXWIIKWMXMK InChI=1S/C33H43NO9/c1-17(35)43-32-14-22(39-4)20-13-21(24(32)26(20)42-30(36)18-7-9-19(38-3)10-8-18)33-23(40-5)11-12-31(16-37-2)15-34-29(33)25(32)27(41-6)28(31)33/h7-10,15,20-29H,11-14,16H2,1-6H3 8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate CC(=O)OC12CC(C3CC(C1C3OC(=O)C4=CC=C(C=C4)OC)C56C(CCC7(C5C(C2C6N=C7)OC)COC)OC)OC 1.900 163085076;101845705 COCONUT:(CNP0396270);SUPERNATURAL:(SN0273870);PUBCHEM:(163085076 101845705);LOTUS:(Q105198838) 271581186 620.282 779 12.980 731134567779430721 731117988798697838 10477 +1 1 0.067 0.143 -269.891 1.000 1.000 55.139 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.279 779 12.981 731134632283632573 731117988836446578 10478 +1 1 0.787 0.851 -64.252 1.000 1.000 163.072 C15H27NO [M + H]+ C15H28NO+ FORAWDNTGHQWDT InChI=1S/C15H27NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,4-8,13H2,1-3H3,(H,16,17) Undeca-2E,4E-Dienoic Acid Isobutylamide CCCCCCC=CC=CC(=O)NCC(C)C 4.900 11075468;71404006 COCONUT:(CNP0350652);SUPERNATURAL:(SN0091368);PUBCHEM:(11075468 71404006);DSSTox:(DTXSID30824877);LOTUS:(Q104998900) 137710534658 238.217 779 12.983 731134572217004444 731117988874195318 10479 +1 1 0.356 0.356 -215.198 1.000 0.997 11.484 C22H31NO3 [M + Na]+ C22H31NNaO3+ XIQVNETUBQGFHX InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O 4.200 42640609;9998583;126455963;126455967;6098167;25166862;25166863;25167068;25167069;25167070;25167071;25167269;25167270;164094036;45040171;70128635;36688131;36688132;4634;13422726;206530;91097865;91182898;91397527;44462948;44462949;44462950;44462951;44463209;44463210;44463211;44463212;44463466;44463467;44463468;44463469;44463724;44463725;44463726;44463727;44463728;44463995;44463996;44463997;44463998;44463999;44464256;44464257;44464258;44464259;44464509;44464510;44464511;44464512;44464753;44464754;44464755;44464756;44465016;44465017;44465018;44465019;44465272;44465273;44465274;44465275;44465541;44465542;44465543;44465544;44465545;44465807;44465808;44465809;44465810;44466062;44466063;44466064;44466065;44466066;44466306;44466307;44466308;44466309;44466310;44466311;44466312;44466313;44466573;44466574;44466575;44466576;44466577;44466865;44466866;44466867;44466868;44466869;57901206;57901213;57901207;57901208;57901209;57901211;57901212;57901214;57901215;57901216;57901217;57901218;57901219;57901220;57901221;57901222;57901223;57901224;57901225;57901226;57901227;57901228;57901229;57901230;57901232;57901233;57901234;57901235;57901236;57901237;57901238;57901239;57901240;57901241;57901242;57901243;57901244;57901246;57901247;57901248;57901250;57901251;57901252;57901253;57901254;57901255;57901257;57901258;57901259;57901261;57901262;57901264;57901265;57901266;57901267;57901269;57901271;57901273;57901274;57901275;57901276;57901277;57901278;57901279;57901281;57901282;57901283;57901284;57901286;57901289;57901291;57901292 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015195);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6098167 4634 91505 206530);SUPERNATURAL:(SN0431242);HSDB:(5633-20-5);MESH:(4634);PUBCHEM:(42640609 9998583 126455963 126455967 6098167 25166862 25166863 25167068 25167069 25167070 25167071 25167269 25167270 164094036 45040171 70128635 36688131 36688132 4634 13422726 206530 91097865 91182898 91397527 44462948 44462949 44462950 44462951 44463209 44463210 44463211 44463212 44463466 44463467 44463468 44463469 44463724 44463725 44463726 44463727 44463728 44463995 44463996 44463997 44463998 44463999 44464256 44464257 44464258 44464259 44464509 44464510 44464511 44464512 44464753 44464754 44464755 44464756 44465016 44465017 44465018 44465019 44465272 44465273 44465274 44465275 44465541 44465542 44465543 44465544 44465545 44465807 44465808 44465809 44465810 44466062 44466063 44466064 44466065 44466066 44466306 44466307 44466308 44466309 44466310 44466311 44466312 44466313 44466573 44466574 44466575 44466576 44466577 44466865 44466866 44466867 44466868 44466869 57901206 57901213 57901207 57901208 57901209 57901211 57901212 57901214 57901215 57901216 57901217 57901218 57901219 57901220 57901221 57901222 57901223 57901224 57901225 57901226 57901227 57901228 57901229 57901230 57901232 57901233 57901234 57901235 57901236 57901237 57901238 57901239 57901240 57901241 57901242 57901243 57901244 57901246 57901247 57901248 57901250 57901251 57901252 57901253 57901254 57901255 57901257 57901258 57901259 57901261 57901262 57901264 57901265 57901266 57901267 57901269 57901271 57901273 57901274 57901275 57901276 57901277 57901278 57901279 57901281 57901282 57901283 57901284 57901286 57901289 57901291 57901292);COCONUT:(CNP0337966);NORMAN:(NS00010348 NS00076272 NS00116158);CHEBI:(51329 7856 144551 144552);KEGG:(C07360);DSSTox:(DTXSID0023406 DTXSID3045356 DTXSID30745730 DTXSID30945773 DTXSID401010143 DTXSID901317439);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563997038 380.220 779 12.984 731134569159356753 731117988953887102 10481 +1 1 0.860 0.944 -47.105 1.000 1.000 134.320 C22H31NO3 [M + H]+ C22H32NO3+ DOGZABSTLUIXJO InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24) Piperchabamide D CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 5.817 16041827;73224847 COCONUT:(CNP0135803);SUPERNATURAL:(SN0071013);PUBCHEM:(16041827 73224847);LOTUS:(Q104985984 Q104985983);PUBMED:(null) 271581250 358.238 779 12.984 731134574259630505 731117988995830146 10482 +1 1 0.059 0.059 -684.361 1.000 0.998 65.984 C38H49N3O6 [M + H]+ C38H50N3O6+ KAEFKXWEJJRUDR InChI=1S/C38H49N3O6/c1-5-27-10-12-35(47-26(2)42)23-34(43)20-29(30-11-13-36(44)37(21-30)46-4)8-6-15-40-38-22-31(14-16-41-38)28(9-7-17-45-3)19-33-25-39-24-32(33)18-27/h11,13-14,16,21-22,24,27-29,35,44H,5,7,9-10,12,15,17-20,23,25H2,1-4H3,(H,40,41) CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=C(C1)C=NC3)CCCOC)C4=CC(=C(C=C4)O)OC)OC(=O)C 4.600 163141717;163141718 COCONUT:(CNP0452652);SUPERNATURAL:(SN0180104);PUBCHEM:(163141717 163141718) 3145730 644.369 779 12.984 731134754010724233 731117989037773190 10483 +1 1 0.496 0.496 -132.018 1.000 1.000 91.237 C36H40N2O6 [M + H]+ C36H41N2O6+ QFSZYBIYCZLMMS InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2 Pipercyclobutanamide B C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 5.600 15508395;162927966;162927967;131751972 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197790);HMDB:(HMDB0036361);CHEBI:(191772);SUPERNATURAL:(SN0304174);MESH:(15508395);FooDB:(FDB015236);PUBCHEM:(15508395 162927966 162927967 131751972);LOTUS:(Q105219749);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 597.297 779 12.985 731134761350756299 731117989079716234 10484 +1 1 0.066 0.066 -500.611 1.000 0.791 111.091 C38H47N3O6 [M + H]+ C38H48N3O6+ ARSNRURQHQHQLH InChI=1S/C38H47N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7-8,10,12-15,18,20,23,25-26,34,36,40-42,45-46H,2-3,5-6,9,11,16-17,19,21-22,39H2,1H3 COC1=CC(=CC(=C1O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)CCC(=O)C(C(=O)CC5CC6CCCCC6C=C5)O 4.400 163118519;163118520 COCONUT:(CNP0438084);SUPERNATURAL:(SN0013589);PUBCHEM:(163118519 163118520) 3145730 642.355 779 12.989 731134607038116550 731117989155213714 10486 +1 1 0.241 0.241 -214.386 0.999 0.055 32.841 C23H27NO3 [M + Na]+ C23H27NNaO3+ PKEXTJUZUBGONP InChI=1S/C23H27NO3/c1-19(25)23(18-20-10-4-2-5-11-20)27-22-13-7-6-12-21(22)26-17-16-24-14-8-3-9-15-24/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3 (Z)-4-phenyl-3-[2-(2-piperidin-1-ylethoxy)phenoxy]but-3-en-2-one CC(=O)C(=CC1=CC=CC=C1)OC2=CC=CC=C2OCCN3CCCCC3 4.600 6435729;13792077;60090 PUBCHEM:(6435729 13792077 60090);PUBMED:(null) 66 388.189 779 12.990 731134572011483531 731117989192962454 10487 +1 1 0.006 0.006 -368.034 0.999 0.731 31.192 C43H58N2O6 [M + H]+ C43H59N2O6+ OCSWHFDTUADDSS InChI=1S/C43H58N2O6/c1-7-48-40-28-34(26-36(30-44)42(46)32(3)4)20-22-38(40)50-24-18-16-14-12-10-9-11-13-15-17-19-25-51-39-23-21-35(29-41(39)49-8-2)27-37(31-45)43(47)33(5)6/h20-23,26-29,32-33H,7-19,24-25H2,1-6H3 2-[[4-[13-[4-(2-Cyano-4-methyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]tridecoxy]-3-ethoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile CCOC1=C(C=CC(=C1)C=C(C#N)C(=O)C(C)C)OCCCCCCCCCCCCCOC2=C(C=C(C=C2)C=C(C#N)C(=O)C(C)C)OCC 11.600 139830854 PUBCHEM:(139830854) 2 699.437 780 12.994 731134578009338340 731117989268459934 10489 +1 2 0.411 0.556 -180.815 0.411 0.057 49.691 C27H48O9 [M + K]+ C27H48KO9+ LTUBFBQPAXQZTF InChI=1S/C27H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h7-10,21-22,24-29,31-33H,2-6,11-20H2,1H3 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadeca-9,11-dienoate CCCCCCC=CC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O 4.300 162959488;162959489;162959490 COCONUT:(CNP0230524);SUPERNATURAL:(SN0215218);PUBCHEM:(162959488 162959489 162959490) 3145730 555.294 780 12.995 731134583604539920 731117989306208674 10490 +1 1 0.045 0.045 -538.194 1.000 1.000 112.028 C30H57NO9 [M + H]+ C30H58NO9+ VAXTVBSQQLTFHH InChI=1S/C30H57NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23(33)22(31-29(38)24(34)18-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h17,19,22-28,30,32-37H,3-16,18,20-21H2,1-2H3,(H,31,38) N-(2-hydroxyhexanoyl)-beta-D-galactosylsphingosine CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCC)O)O 5.100 86290083 CHEBI:(83246);PUBCHEM:(86290083);PUBCHEMANNOTATIONDRUG:(null) 33554466 576.412 780 12.997 731134579552842223 731117989348151718 10491 +1 1 -Infinity -Infinity -357.266 1.000 0.035 33.895 C22H49N4O6P [M + H]+ C22H50N4O6P+ GCODCIVIIDVTGQ InChI=1S/C22H50N4O6P/c1-27-17-11-24(12-18-28-2)33(23-9-7-8-10-23,25(13-19-29-3)14-20-30-4)26(15-21-31-5)16-22-32-6/h7-22H2,1-6H3/q+1 Tris[bis(2-methoxyethyl)amino]-pyrrolidin-1-ylphosphanium COCCN(CCOC)[P+](N1CCCC1)(N(CCOC)CCOC)N(CCOC)CCOC 0.500 18769724 PUBCHEM:(18769724) 2 497.344 780 13.002 731134576918819279 731117989436232110 10493 +1 1 0.660 0.660 -138.206 1.000 1.000 71.509 C24H50NO7P [M + H]+ C24H51NO7P+ ASWBNKHCZGQVJV InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1 1-Palmitoyl-sn-glycero-3-phosphocholine-d9 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O 5.600 163332445;163332446;5313979;124202819;124202820;136212657;136212658;156589020;156589021;10097314;71751445;71751446;86554;86555;460602;460603;164516790;164516791 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0010382 HMDB0256091);MiMeDB:(MMDBc0000631);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(460603 86555 460602 86554);LIPIDMAPS:(LMGP01050018 LMGP01050113);SUPERNATURAL:(SN0014501);MESH:(86554 460602);FooDB:(FDB027533);PUBCHEM:(163332445 163332446 5313979 124202819 124202820 136212657 136212658 156589020 156589021 10097314 71751445 71751446 86554 86555 460602 460603 164516790 164516791);GNPS:(CCMSLIB00003134510);METACYC:(CPD-8343);PLANTCYC:(CPD-8343);CHEBI:(28468 72998);KEGG:(C04102);DSSTox:(DTXSID30914020 DTXSID401121558 DTXSID901306323);LOTUS:(Q92466416 Q27105001 Q27103710);YMDB:(YMDB01179);PUBCHEMANNOTATIONDRUG:(null);LIPID:(LPC(16:0));PUBMED:(null) 145883339118 496.340 780 13.002 731134580005827066 731117989486563762 10494 +1 1 0.439 0.439 -159.519 1.000 1.000 52.672 C20H18O4 [M + H]+ C20H19O4+ FVOBJRAIAZNIPF InChI=1S/C20H18O4/c1-11-5-14-7-18-19(24-10-23-18)8-15(14)20(12(11)2)13-3-4-16-17(6-13)22-9-21-16/h3-4,6-8,11H,5,9-10H2,1-2H3 5-{6,7-dimethyl-2H,7H,8H-naphtho[2,3-d][1,3]dioxol-5-yl}-2H-1,3-benzodioxole CC1CC2=CC3=C(C=C2C(=C1C)C4=CC5=C(C=C4)OCO5)OCO3 4.100 14655049;162959579 COCONUT:(CNP0230625);SUPERNATURAL:(SN0096658);PUBCHEM:(14655049 162959579);LOTUS:(Q105002608) 271581186 323.128 780 13.003 731134608518705899 731117989536895414 10495 +1 1 0.990 0.991 -17.684 1.000 0.809 67.368 C17H19NO3 [M + H]+ C17H20NO3+ MXXWOMGUGJBKIW InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 Piperin C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 3.328 86737060;638024;1548912;1548913;1548914;4840 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029377 HMDB0255778);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(638024 4840);SUPERNATURAL:(SN0238354);MESH:(638024);FooDB:(FDB000449 FDB000450 FDB000451 FDB000452);PUBCHEM:(86737060 638024 1548912 1548913 1548914 4840);GNPS:(CCMSLIB00003135773);COCONUT:(CNP0193594);NORMAN:(NS00009248 NS00076855);METACYC:(CPD-24797 N-EE-PIPEROYL-PIPERIDINE);PLANTCYC:(N-EE-PIPEROYL-PIPERIDINE);CHEBI:(28821 93043);KEGG:(C03882);DSSTox:(DTXSID301023602 DTXSID3021805 DTXSID50859166);LOTUS:(Q105174668 Q414501 Q5088510 Q27294941 Q27287485 Q27164772);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(MXXWOMGUGJBKIW-UHFFFAOYSA-N) 138503657854 286.144 780 13.004 731134581557719550 731117989578838458 10496 +1 1 0.286 0.286 -257.307 1.000 0.500 107.023 C17H29NO [M + H]+ C17H30NO+ SXQKVUQFXDWGFG InChI=1S/C17H29NO/c1-3-18-17(19)13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15/h9,13,15-16H,3-8,10-12H2,1-2H3,(H,18,19) Propanamide, 2-(4-cyclohexyl-1-cyclohexen-1-yl)-N-ethyl- CCNC(=O)C(C)C1=CCC(CC1)C2CCCCC2 4.600 206764 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(206764);DSSTox:(DTXSID30951339) 137506062338 264.232 780 13.005 731134582115561993 731117989624975806 10497 +1 1 0.515 0.515 -94.346 1.000 0.500 225.720 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.140 780 13.006 731134620900291395 731117989666918850 10498 +1 1 0.046 0.070 -65.271 1.000 1.000 137.985 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 780 13.006 731134580064547324 731117989704667590 10499 +1 1 0.472 0.472 -190.382 1.000 1.000 216.034 C23H37NO2 [M + H]+ C23H38NO2+ LZHCSJBKBARIFQ InChI=1S/C23H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-21-20-22(21)25/h6-7,9-10,12-13,15-16,21-22,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26) Cyclopropanolamide, 13a CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1CC1O 5.600 42617983;42617984;42617989;42617990 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(42617983 42617984 42617989 42617990);PUBMED:(null) 16777282 360.290 780 13.008 731134588293771826 731117989742416330 10500 +1 1 0.991 0.991 -15.673 1.000 1.000 119.039 C23H29NO3 [M + H]+ C23H30NO3+ BADLEYLQAILHPV InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2 Piperundecalidine C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.400 75029709;44453654 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208218);HMDB:(HMDB0030240);CHEBI:(174896);SUPERNATURAL:(SN0020039);PUBCHEM:(75029709 44453654);DSSTox:(DTXSID901316231);LOTUS:(Q104922109 Q76613818);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760866410 368.222 781 13.010 731134591603077717 731117989859856854 10503 +1 1 0.089 0.089 -527.891 1.000 1.000 62.287 C34H58N2O2 [M + H]+ C34H59N2O2+ QLZQXTNKCAWWES InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O 11.274 179357 COCONUT:(CNP0463787);LIPIDMAPS:(LMFA08020350);SUPERNATURAL:(SN0309076);PUBCHEM:(179357);DSSTox:(DTXSID50175499) 139589582850 527.458 781 13.011 731134584846053920 731117989897605594 10504 +1 1 0.370 0.502 -78.687 1.000 1.000 130.549 C23H46NO7P [M + H]+ C23H47NO7P+ PYVRVRFVLRNJLY InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28) 1-Oleoyl-Sn-Glycero-3-Phosphoethanolamine CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O 2.500 154573381;101048331;74413339;9547071;9547072;58177709;124390050;101926648;25200684;25244076;71571631;164387008;123672547 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0011506);MiMeDB:(MMDBc0000449 MMDBc0031537);BloodExposome:(58177709 9547071);LIPIDMAPS:(LMGP02050004);SUPERNATURAL:(SN0298831);FooDB:(FDB028222);PUBCHEM:(154573381 101048331 74413339 9547071 9547072 58177709 124390050 101926648 25200684 25244076 71571631 164387008 123672547);GNPS:(CCMSLIB00003093022 CCMSLIB00003113783 CCMSLIB00003137318 CCMSLIB00000579694 CCMSLIB00003101856 CCMSLIB00003108872 CCMSLIB00003139211);COCONUT:(CNP0346650);METACYC:(CPD-8355);PLANTCYC:(CPD-8355);CHEBI:(60287 75168 181143 74971);DSSTox:(DTXSID50873847 DTXSID60904131);LOTUS:(Q27127167 Q27145156);YMDB:(YMDB01207);PUBCHEMANNOTATIONDRUG:(null);LIPID:(LPE(18:1));PUBMED:(null) 145818327146 480.309 781 13.013 731134592223834720 731117989935354334 10505 +1 1 0.352 0.352 -263.058 1.000 1.000 151.020 C24H29NO3 [M + H]+ C24H30NO3+ JHOJPPWDSHVWBL InChI=1S/C24H29NO3/c1-18-2-4-19(5-3-18)6-7-20-12-14-25(15-13-20)24(26)11-9-21-8-10-22-23(16-21)28-17-27-22/h2-5,8,10,16,20H,6-7,9,11-15,17H2,1H3 3-(1,3-Benzodioxol-5-yl)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one CC1=CC=C(C=C1)CCC2CCN(CC2)C(=O)CCC3=CC4=C(C=C3)OCO4 5.000 24567139 PUBCHEM:(24567139) 2 380.223 781 13.014 731134608795529974 731117989977297378 10506 +1 1 0.771 0.771 -257.185 1.000 1.000 111.877 C23H31NO4 [M + H]+ C23H32NO4+ JVNMHOOOQPYSNK InChI=1S/C23H31NO4/c1-5-25-19-10-9-17(14-20(19)26-6-2)23-18-15-22(28-8-4)21(27-7-3)13-16(18)11-12-24-23/h9-10,13-15,23-24H,5-8,11-12H2,1-4H3 (1S)-1-(3,4-diethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline CCOC1=C(C=C(C=C1)C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC 4.400 5150931;7106824;7106825;1279292;1279293 SUPERNATURAL:(SN0176430);PUBCHEM:(5150931 7106824 7106825 1279292 1279293) 1048578 386.233 781 13.015 731134632484959177 731117990052794858 10508 +1 1 0.258 0.258 -187.292 1.000 1.000 122.631 C24H31NO3 [M + H]+ C24H32NO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 382.238 781 13.016 731134615879709463 731117990170235382 10511 +1 1 -Infinity -Infinity -443.217 1.000 1.000 201.425 C21H23O4 [M + H]+ C21H24O4+ YENJLZYJJPPFHE InChI=1S/C21H23O4/c1-15(2)8-10-18-20(25-14-24-3)13-11-17(21(18)23)19(22)12-9-16-6-4-5-7-16/h4-9,11-13,23H,10,14H2,1-3H3 CC(=CCC1=C(C=CC(=C1O)C(=O)C=C[C]2[CH][CH][CH][CH]2)OCOC)C 6.100 71601905 PUBCHEM:(71601905) 2 340.168 781 13.018 731134611593130753 731117990254121470 10513 +1 1 0.393 0.654 -73.135 1.000 1.000 232.873 C21H24O4 [M + H]+ C21H25O4+ NOCFZVAZFGCLEH InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3 2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OC 4.800 21722968;163025828;73830467 COCONUT:(CNP0303420);SUPERNATURAL:(SN0250777);PUBCHEM:(21722968 163025828 73830467);LOTUS:(Q105182465) 271581186 341.175 781 13.018 731134590604833354 731117990296064514 10514 +1 1 0.115 0.115 -110.031 0.998 0.997 24.585 C21H24O4 [M + Na]+ C21H24NaO4+ MBKAAPWDEAARFR InChI=1S/C21H24O4/c22-20(18-12-6-4-7-13-18)24-16-10-2-1-3-11-17-25-21(23)19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2 Bisbenzoic acid 1,7-heptanediyl ester C1=CC=C(C=C1)C(=O)OCCCCCCCOC(=O)C2=CC=CC=C2 5.405 68154586 PUBCHEM:(68154586) 2 363.157 781 13.021 731134593582789218 731117990430282250 10516 +1 1 0.812 0.812 -49.240 1.000 0.999 153.166 C22H29NO3 [M + H]+ C22H30NO3+ VZDKNTSKFORBBF InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h7-8,11-14,17H,1-6,9-10,15-16,18H2 1-[(2E,10E)-11-(3,4-Methylenedioxyphenyl)-2,10-Undecadienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 5.500 85258614;10760681 COCONUT:(CNP0245562);CHEBI:(70100);SUPERNATURAL:(SN0404023);PUBCHEM:(85258614 10760681);PUBMED:(null) 3145826 356.223 781 13.024 731134895149054653 731117990493196814 10518 +1 1 0.018 0.018 -786.870 0.998 0.986 95.093 C28H53NO8 [M + H]+ C28H54NO8+ SKLALQBGVCJHSK InChI=1S/C28H53NO8/c1-14(2)25-28(36)37-27(17(5)9-15(3)22(32)12-21(31)13-24(34)29-25)18(6)10-16(4)26(35)20(8)23(33)11-19(7)30/h14-23,25-27,30-33,35H,9-13H2,1-8H3,(H,29,34) Thermolide E CC1CC(C(OC(=O)C(NC(=O)CC(CC1O)O)C(C)C)C(C)CC(C)C(C(C)C(CC(C)O)O)O)C 3.300 102524801;152793808 COCONUT:(CNP0354911);TeroMol:(TKC197833);SUPERNATURAL:(SN0347990);PUBCHEM:(102524801 152793808);LOTUS:(Q104197381 Q77501874) 279969794 532.385 781 13.024 731134908533078761 731117990539334162 10519 +1 1 0.099 0.099 -275.811 1.000 0.715 60.946 C22H29NO3 [M + Na]+ C22H29NNaO3+ VZDKNTSKFORBBF InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h7-8,11-14,17H,1-6,9-10,15-16,18H2 1-[(2E,10E)-11-(3,4-Methylenedioxyphenyl)-2,10-Undecadienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 5.500 85258614;10760681 COCONUT:(CNP0245562);CHEBI:(70100);SUPERNATURAL:(SN0404023);PUBCHEM:(85258614 10760681);PUBMED:(null) 3145826 378.205 782 13.025 731134910647008000 731117990577082902 10520 +1 1 0.136 0.136 -410.368 1.000 1.000 29.198 C28H43NO4 [M + H]+ C28H44NO4+ HFUAUHBPXIPIFS InChI=1S/C28H43NO4/c1-19(30)23-6-7-24-22-5-4-20-18-21(33-26(31)10-13-29-14-16-32-17-15-29)8-11-27(20,2)25(22)9-12-28(23,24)3/h4,21-25H,5-18H2,1-3H3 1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 3-(morpholin-4-yl)propanoate CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCN5CCOCC5)C)C 4.323 124898670;124898671;124898672;51666833;51666834;51666835;51666836;16396575;25424706;99568667;99568668;3701232 COCONUT:(CNP0365863);SUPERNATURAL:(SN0124416);PUBCHEM:(124898670 124898671 124898672 51666833 51666834 51666835 51666836 16396575 25424706 99568667 99568668 3701232) 3145730 458.327 782 13.031 731134616483689250 731117990614831642 10521 +1 1 0.246 0.246 -180.788 1.000 1.000 117.806 C19H34O3 [M + H]+ C19H35O3+ NIMPMJIXSJYVEO InChI=1S/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22) 2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid CCCCCCCCC1=C(C1)CCCCCCC(C(=O)O)O 5.800 131751126 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0228517);HMDB:(HMDB0031060);BloodExposome:(131751126);CHEBI:(172541);LIPIDMAPS:(LMFA01140051);SUPERNATURAL:(SN0246526);FooDB:(FDB003062);PUBCHEM:(131751126);DSSTox:(DTXSID501210049);PUBCHEMANNOTATIONDRUG:(null) 140180979754 311.259 782 13.031 731134594673308269 731117990660968990 10522 +1 1 0.140 0.140 -195.667 1.000 1.000 77.400 C22H35NO2 [M + H]+ C22H36NO2+ HCBYYVTYBQVKDL InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h10-19,24H,2-9,20-21H2,1H3,(H,23,25) N-eicosapentaenoylethanolamine CCCCCCCCCC=CC=CC=CC=CC=CC(=O)NCCO 6.500 87172187;53869460;21158628 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0260372);BloodExposome:(53869460);PUBCHEM:(87172187 53869460 21158628);PUBMED:(null) 20971594 346.274 782 13.034 731134619818160952 731117990820352546 10523 +1 1 0.012 0.012 -317.267 1.000 0.496 224.483 C27H51NO9 [M + H]+ C27H52NO9+ LKCCJLWRSASXKB InChI=1S/C27H51NO9/c1-25(2,3)35-22(29)10-16-32-19-13-28(14-20-33-17-11-23(30)36-26(4,5)6)15-21-34-18-12-24(31)37-27(7,8)9/h10-21H2,1-9H3 Tri(t-butyoxycarbonylethyloxyethyl)amine CC(C)(C)OC(=O)CCOCCN(CCOCCC(=O)OC(C)(C)C)CCOCCC(=O)OC(C)(C)C 2.200 14833094 PUBCHEM:(14833094) 2 534.364 782 13.035 731134626835231632 731117990866489894 10524 +1 1 0.710 0.710 -178.818 1.000 1.000 184.687 C21H38O4 [M + H]+ C21H39O4+ WECGLUPZRHILCT InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3 1-Monolinolein CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O 5.671 124511008;40489139;5283469;124389150;162909302;6256628;6436630;40565473;40565474;71749806;13592178;92175;117319;44449110 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0011568 HMDB0242115);BloodExposome:(117319 5283469);LIPIDMAPS:(LMGL01010006);SUPERNATURAL:(SN0407836);MESH:(5283469 6256628 6436630);FooDB:(FDB028281);PUBCHEM:(124511008 40489139 5283469 124389150 162909302 6256628 6436630 40565473 40565474 71749806 13592178 92175 117319 44449110);GNPS:(CCMSLIB00003134936);COCONUT:(CNP0177983);NORMAN:(NS00013703 NS00084488);CHEBI:(75565 75563 75568 75561);DSSTox:(DTXSID201016719);LOTUS:(Q27881752 Q105302890 Q105302870 Q27145396 Q27145395 Q105302889);PUBCHEMANNOTATIONDRUG;PUBMED;KNAPSACK:(WECGLUPZRHILCT-UHFFFAOYSA-N) 140449681534 355.285 782 13.037 731134602298552974 731117990983930410 10525 +1 1 0.475 0.958 -64.012 1.000 1.000 185.778 C18H29NO [M + H]+ C18H30NO+ YFRGJIVWBMOBIT InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h5-6,8-9,12-15,17H,4,7,10-11,16H2,1-3H3,(H,19,20) Hazaleamide CCC=CCC=CCCC=CC=CC(=O)NCC(C)C 4.900 20839349;5318941;6439588;133682 COCONUT:(CNP0347206);SUPERNATURAL:(SN0449118);MESH:(6439588);PUBCHEM:(20839349 5318941 6439588 133682);LOTUS:(Q104402070 Q105347762 Q105347763);PUBMED:(null) 271581254 276.233 782 13.038 731134620984177489 731117991030067758 10528 +1 1 0.645 0.645 -329.768 1.000 1.000 163.198 C28H33NO4 [M + H]+ C28H34NO4+ AVKOXLQFEXCUQS InChI=1S/C28H33NO4/c1-19(2)21-9-6-20(7-10-21)8-13-26(30)29-16-15-28(31)14-4-3-5-23(28)27(29)22-11-12-24-25(17-22)33-18-32-24/h6-13,17,19,23,27,31H,3-5,14-16,18H2,1-2H3 1-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one CC(C)C1=CC=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2C4=CC5=C(C=C4)OCO5)O 5.300 127254177;4265187;6569481;163086514;16399631;124385556;124385557 COCONUT:(CNP0399904);SUPERNATURAL:(SN0016433);PUBCHEM:(127254177 4265187 6569481 163086514 16399631 124385556 124385557) 3145730 448.249 782 13.038 731134631314748338 731117991072010802 10529 +1 1 0.602 0.602 -114.638 1.000 1.000 225.649 C18H25NO [M + H]+ C18H26NO+ JWHBEVMAHPNUBJ InChI=1S/C18H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h4-5,10-12,15H,2-3,8-9,13-14,16-17H2,1H3 Tetradeca-2E,4E,10Z-Triene-8-Ynoic Acid Pyrrolidide CCCC=CC#CCCC=CC=CC(=O)N1CCCC1 4.300 21681004;101663265;73823902 COCONUT:(CNP0304757);SUPERNATURAL:(SN0177017);PUBCHEM:(21681004 101663265 73823902);LOTUS:(Q105136151 Q105136153) 271581186 272.201 783 13.044 731134603779142297 731117991109759542 10530 +1 1 0.076 0.076 -356.281 0.998 0.729 59.134 C30H51N7O10 [M + H]+ C30H52N7O10+ XTXQDGORMDAESI InChI=1S/C30H51N7O10/c1-8-16(6)24-29(46)37-25(17(7)38)30(47)35-20(11-23(41)42)27(44)31-12-21(39)33-19(10-15(4)5)28(45)34-18(9-14(2)3)26(43)32-13-22(40)36-24/h14-20,24-25,38H,8-13H2,1-7H3,(H,31,44)(H,32,43)(H,33,39)(H,34,45)(H,35,47)(H,36,40)(H,37,46)(H,41,42) cyclo[Asp-Gly-Leu-Leu-Gly-Ile-Thr] CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(C)C)CC(C)C)CC(=O)O)C(C)O 0.500 132451796 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(132451796) 16777218 670.377 783 13.044 731134641565627439 731117991151702586 10531 +1 1 0.020 0.020 -378.615 1.000 1.000 75.943 C26H49NO7 [M + H]+ C26H50NO7+ XLTIVJHKOJRAAK InChI=1S/C26H49NO7/c28-24(16-15-18-26(31)32)27-19-21-34-23-22-33-20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-25(29)30/h1-23H2,(H,27,28)(H,29,30)(H,31,32) 17-[2-[2-(4-Carboxybutanoylamino)ethoxy]ethoxy]heptadecanoic acid C(CCCCCCCCOCCOCCNC(=O)CCCC(=O)O)CCCCCCCC(=O)O 5.600 143762069 PUBCHEM:(143762069) 2 488.359 783 13.044 731134604781580972 731117991193645630 10532 +1 1 0.730 0.730 -100.494 1.000 1.000 92.598 C16H27NO [M + H]+ C16H28NO+ UAIYHWLHQSKQLW InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3 1-[(2E,4E)-2,4-Dodecadienoyl]Pyrrolidine CCCCCCCC=CC=CC(=O)N1CCCC1 4.800 85361471;10999431 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0115800);HMDB:(HMDB0038841);CHEBI:(70093);SUPERNATURAL:(SN0365030);FooDB:(FDB018276);PUBCHEM:(85361471 10999431);DSSTox:(DTXSID801244924);LOTUS:(Q27138431 Q105268838);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(UAIYHWLHQSKQLW-UHFFFAOYSA-N) 138297737338 250.217 783 13.045 731134605364589239 731117991239782978 10533 +1 1 0.018 0.018 -432.397 1.000 1.000 141.974 C34H42N2O4 [M + H]+ C34H43N2O4+ PRNTZDBJAWWXBB InChI=1S/C34H42N2O4/c1-3-5-8-26-34-15-11-21(24(30(34)32(38)40-26)17-20-12-16-36-27(35)18-20)22-9-10-23-25(39-31(37)28(23)29(22)34)19-33(4-2)13-6-7-14-33/h8,12,18-19,21-22,29,36H,3-7,9-11,13-17,35H2,1-2H3 CCCC=C1C23CCC(C4C2C5=C(CC4)C(=CC6(CCCC6)CC)OC5=O)C(=C3C(=O)O1)CC7=CCNC(=C7)N 6.500 163157515;163157516 COCONUT:(CNP0462466);SUPERNATURAL:(SN0293304);PUBCHEM:(163157515 163157516) 3145730 543.323 783 13.046 731135263480251520 731117991285920326 10534 +1 1 0.048 0.089 -351.602 1.000 0.117 85.222 C37H42N2O6 [M + H]+ C37H43N2O6+ ZKGBUDJODLZAHS InChI=1S/C37H42N2O6/c1-38-14-12-25-19-35(43-4)32(40)21-28(25)30(38)16-23-6-9-27(10-7-23)45-37-18-24(8-11-34(37)42-3)17-31-29-22-33(41)36(44-5)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3 Grisabine CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)OC)O)OC 6.400 10031670;12305302;12305303;12305304 COCONUT:(CNP0230043);SUPERNATURAL:(SN0472671);MESH:(10031670);PUBCHEM:(10031670 12305302 12305303 12305304);DSSTox:(DTXSID80211112);LOTUS:(Q105378439 Q105378436 Q27252411 Q105378438);PUBMED:(null);KNAPSACK:(ZKGBUDJODLZAHS-UHFFFAOYSA-N) 137710534742 611.312 783 13.048 731134633067967445 731117991323669066 10535 +1 1 0.831 0.909 -54.444 1.000 1.000 206.964 C22H26O5 [M + H]+ C22H27O5+ GPTWTKZDAAYJRN InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3 (2R3R)-23-Dihydro-7-Methoxy-3-Methyl-5-(1E)-1-Propen-1-Yl-2-(345-Trimethoxyphenyl)Benzofuran CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)OC)OC 4.700 101288378;5379526;162949285;632845;131751410 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0219898);HMDB:(HMDB0033319);CHEBI:(175771);SUPERNATURAL:(SN0112124);FooDB:(FDB011346);PUBCHEM:(101288378 5379526 162949285 632845 131751410);DSSTox:(DTXSID301318653);LOTUS:(Q105015184);PUBCHEMANNOTATIONDRUG:(null) 138297737258 371.186 783 13.050 731134649937458259 731117991361417806 10536 +1 1 0.031 0.031 -268.385 1.000 1.000 104.530 C31H29NO6 [M + H]+ C31H30NO6+ XLDRPDJWMPUVCZ InChI=1S/C31H29NO6/c1-31(2,3)22-8-5-19(6-9-22)27-26(28(33)21-7-11-23-20(15-21)12-13-36-23)29(34)30(35)32(27)16-18-4-10-24-25(14-18)38-17-37-24/h4-11,14-15,27,33H,12-13,16-17H2,1-3H3 (4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione CC(C)(C)C1=CC=C(C=C1)C2C(=C(C3=CC4=C(C=C3)OCC4)O)C(=O)C(=O)N2CC5=CC6=C(C=C5)OCO6 5.900 108719706 PUBCHEM:(108719706) 2 512.207 783 13.051 731135335341262604 731117991403360850 10537 +1 1 0.284 0.284 -302.050 1.000 1.000 44.729 C20H34N4O3 [M + Na]+ C20H34N4NaO3+ GKDCYBBCAICMLR InChI=1S/C20H34N4O3/c1-20(2,3)13-18(26)24-8-4-15-12-17(25)22(7-5-16(15)14-24)10-11-23-9-6-21-19(23)27/h15-16H,4-14H2,1-3H3,(H,21,27) 1-{2-[2-(3,3-dimethylbutanoyl)-6-oxo-decahydro-1H-pyrido[3,4-d]azepin-7-yl]ethyl}imidazolidin-2-one CC(C)(C)CC(=O)N1CCC2CC(=O)N(CCC2C1)CCN3CCNC3=O 0.700 74505944;26742850 COCONUT:(CNP0135474);SUPERNATURAL:(SN0107859);PUBCHEM:(74505944 26742850);PUBMED 3145794 401.252 783 13.052 731135342807123754 731117991445303894 10538 +1 1 0.042 0.042 -466.687 1.000 1.000 76.372 C24H45NO6 [M + H]+ C24H46NO6+ RGQKFXZATXMRTA InChI=1S/C24H45NO6/c1-18(2)15-13-11-9-7-6-8-10-12-14-16-23(31-21(5)28)24(29)22(25-19(3)26)17-30-20(4)27/h18,22-24,29H,6-17H2,1-5H3,(H,25,26) 1-(acetyloxy)-2-acetamido-3-hydroxy-16-methylheptadecan-4-yl acetate CC(C)CCCCCCCCCCCC(C(C(COC(=O)C)NC(=O)C)O)OC(=O)C 5.800 85226677;10670927 COCONUT:(CNP0208357);SUPERNATURAL:(SN0324847);PUBCHEM:(85226677 10670927) 3145730 444.333 783 13.053 731134634942821357 731117991487246938 10539 +1 1 0.411 0.411 -445.000 1.000 1.000 161.591 C40H49N3O6 [M + H]+ C40H50N3O6+ RBRAOIZRWRYBRL InChI=1S/C40H49N3O6/c1-40(2,3)49-39(45)42-19-17-32(29-10-7-9-27(21-29)28-13-16-36-37(22-28)48-26-47-36)34(25-42)38(44)43(31-14-15-31)24-30-23-41(18-8-20-46-4)35-12-6-5-11-33(30)35/h5-7,9-13,16,21-23,31-35H,8,14-15,17-20,24-26H2,1-4H3 tert-butyl (3R,4S)-4-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[cyclopropyl-[[1-(3-methoxypropyl)-3a,7a-dihydroindol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(C(C1)C(=O)N(CC2=CN(C3C2C=CC=C3)CCCOC)C4CC4)C5=CC=CC(=C5)C6=CC7=C(C=C6)OCO7 5.700 70647421 PUBCHEM:(70647421) 2 668.370 783 13.054 731134672343430382 731117991533384286 10540 +1 1 0.081 0.081 -390.929 1.000 1.000 83.139 C24H33NO4 [M + H]+ C24H34NO4+ ZOGDSYNXUXQGHF InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3 (5S)-5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one CCCC(=O)C1=C(C=C(C(=C1C)C2CC(=C(C(=O)C2)C(=NOCC)CC)O)C)C 4.600 136848985;136912647;136987102;135405255;137146998;137146999;137195247;135797834;135993077 NORMAN:(NS00009016);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(81901);KEGG:(C18705);MESH:(135405255 135797834 135993077);PUBCHEM:(136848985 136912647 136987102 135405255 137146998 137146999 137195247 135797834 135993077);DSSTox:(DTXSID0057968);PUBMED:(null) 137506324838 400.249 783 13.055 731134625262367597 731117991571133026 10541 +1 1 0.277 0.277 -286.124 1.000 0.960 19.457 C24H33NO4 [M + Na]+ C24H33NNaO4+ ZOGDSYNXUXQGHF InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3 (5S)-5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one CCCC(=O)C1=C(C=C(C(=C1C)C2CC(=C(C(=O)C2)C(=NOCC)CC)O)C)C 4.600 136848985;136912647;136987102;135405255;137146998;137146999;137195247;135797834;135993077 NORMAN:(NS00009016);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(81901);KEGG:(C18705);MESH:(135405255 135797834 135993077);PUBCHEM:(136848985 136912647 136987102 135405255 137146998 137146999 137195247 135797834 135993077);DSSTox:(DTXSID0057968);PUBMED:(null) 137506324838 422.231 783 13.055 731134627586012069 731117991617270374 10542 +1 1 0.172 0.172 -425.486 1.000 1.000 136.802 C28H37NO3 [M + H]+ C28H38NO3+ LUFOQBNRKIKXAQ InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3 CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC 8.300 5705757;2753470 COCONUT:(CNP0455674);PUBCHEM:(5705757 2753470) 2097154 436.285 783 13.056 731134657483011209 731117991655019114 10543 +1 1 0.014 0.014 -274.315 1.000 1.000 127.549 C37H40N2O6 [M + H]+ C37H41N2O6+ IIQSJHUEZBTSAT InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 Limacine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 6.100 163130208;163130209;163130210;5317313;5458555;7656034;73481;100257;321937;11902300;11911288 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208359 CNP0445387 CNP0449732);HMDB:(HMDB0242612);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(100257 5458555 73481 321937 7656034);CHEBI:(132893);SUPERNATURAL:(SN0146669);MESH:(73481 100257 321937 5458555 7656034);PUBCHEM:(163130208 163130209 163130210 5317313 5458555 7656034 73481 100257 321937 11902300 11911288);DSSTox:(DTXSID40893498 DTXSID90955479);LOTUS:(Q72478063 Q15410976 Q104402141 Q104403741 Q104390670);PUBMED:(null);KNAPSACK:(IIQSJHUEZBTSAT-UHFFFAOYSA-N) 137798615166 609.297 783 13.057 731134703087678910 731117991696962158 10544 +1 1 0.030 0.030 -277.439 1.000 1.000 34.311 C37H40N2O6 [M + Na]+ C37H40N2NaO6+ IIQSJHUEZBTSAT InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 Limacine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 6.100 163130208;163130209;163130210;5317313;5458555;7656034;73481;100257;321937;11902300;11911288 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208359 CNP0445387 CNP0449732);HMDB:(HMDB0242612);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(100257 5458555 73481 321937 7656034);CHEBI:(132893);SUPERNATURAL:(SN0146669);MESH:(73481 100257 321937 5458555 7656034);PUBCHEM:(163130208 163130209 163130210 5317313 5458555 7656034 73481 100257 321937 11902300 11911288);DSSTox:(DTXSID40893498 DTXSID90955479);LOTUS:(Q72478063 Q15410976 Q104402141 Q104403741 Q104390670);PUBMED:(null);KNAPSACK:(IIQSJHUEZBTSAT-UHFFFAOYSA-N) 137798615166 631.278 783 13.058 731134661530514602 731117991743099506 10545 +1 1 0.035 0.035 -475.730 1.000 1.000 159.177 C36H42N2O6 [M + H]+ C36H43N2O6+ DUDXNMNSLLNROX InChI=1S/C36H42N2O6/c1-4-43-33(40)21-20-31(23-28-16-10-6-11-17-28)37-35(41)30(22-27-14-8-5-9-15-27)24-32(39)34(26(2)3)38-36(42)44-25-29-18-12-7-13-19-29/h5-21,26,30-31,34H,4,22-25H2,1-3H3,(H,37,41)(H,38,42) ethyl (2E,4S)-4-[(2R,5S)-2-benzyl-5-{[(benzyloxy)carbonyl]amino}-6-methyl-4-oxoheptanamido]-5-phenylpent-2-enoate CCOC(=O)C=CC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)CC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3 6.200 15959297 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(15959297);PUBMED:(null) 16777282 599.312 784 13.059 731134672955798783 731117991785042550 10546 +1 1 0.311 0.447 -177.768 1.000 1.000 37.162 C26H52NO7P [M + H]+ C26H53NO7P+ MULVVBYNDZRKPA InChI=1S/C26H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h19,21,26H,6-18,20,22-24H2,1-5H3/p+1 1-(1Z-hexadecenyl)-2-acetyl-sn-glycero-3-phosphocholine CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C 6.800 5313967;6449832;6449833;10346638;10346639;24779387 LIPIDMAPS:(LMGP01030009);MESH:(6449832);PUBCHEM:(5313967 6449832 6449833 10346638 10346639 24779387);PUBMED:(null) 2147483718 522.356 784 13.063 731134661719258293 731117991826985594 10547 +1 1 0.101 0.115 -241.203 1.000 0.942 42.397 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.279 784 13.064 731134634426921951 731117991868928638 10548 +1 1 0.022 0.022 -336.891 1.000 1.000 113.581 C39H44N2O7 [M + H]+ C39H45N2O7+ DNVRACCNTZAQFE InChI=1S/C39H44N2O7/c1-40-15-13-26-20-34(43-4)35(44-5)21-29(26)31(40)18-25-9-12-33(42-3)36(19-25)48-27-10-7-24(8-11-27)17-32-30-22-37-39(47-23-46-37)38(45-6)28(30)14-16-41(32)2/h7-12,19-22,31-32H,13-18,23H2,1-6H3 6,7-dimethoxy-1-({4-methoxy-3-[4-({9-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)phenoxy]phenyl}methyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)CC5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC 6.900 5321915;162989587;162989588;78385597 COCONUT:(CNP0262521);SUPERNATURAL:(SN0070692);PUBCHEM:(5321915 162989587 162989588 78385597);DSSTox:(DTXSID20217916);LOTUS:(Q83094622) 137710534658 653.323 784 13.064 731134650088453214 731117991906677378 10549 +1 1 0.025 0.025 -341.320 1.000 1.000 53.173 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ ANOXEUSGZWSCQL InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3 Cycleanine CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC 6.700 95359681;121313;357329;12305350 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0253850);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(121313);CHEBI:(81051);SUPERNATURAL:(SN0010381);KEGG:(C17387);MESH:(121313);PUBCHEM:(95359681 121313 357329 12305350);DSSTox:(DTXSID30326780 DTXSID40199740);LOTUS:(Q104915329 Q82087991 Q15410908);PUBMED:(null);KNAPSACK:(ANOXEUSGZWSCQL-UHFFFAOYSA-N) 137798615414 645.294 784 13.064 731134652261102716 731117991944426118 10550 +1 1 0.077 0.077 -269.006 1.000 1.000 157.437 C24H35NO4 [M + H]+ C24H36NO4+ CXPRTJHGUARRKY InChI=1S/C24H35NO4/c1-4-7-9-10-11-12-16-29-24(26)21(19-25)17-20-13-14-22(28-15-8-5-2)23(18-20)27-6-3/h13-14,17-18H,4-12,15-16H2,1-3H3 octyl (2Z)-3-(4-butoxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate CCCCCCCCOC(=O)C(=CC1=CC(=C(C=C1)OCCCC)OCC)C#N 7.100 137662952 PUBCHEM:(137662952) 2 402.265 784 13.066 731134686373377357 731117991986369162 10551 +1 1 0.311 0.311 -122.827 1.000 1.000 142.369 C16H30O2 [M + H]+ C16H31O2+ AIALTZSQORJYNJ InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3 1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol CC1(CCCC2(C1CCC(C2CCO)(C)O)C)C 3.700 154831863;67640824;6542881;6957587;6989597;155570547;146947250;7064543;7064544;101628741;124426644;101905890;10354984;775106;928125;968802;12838591;11107904;11118628;91915;93968308;11807235;11862007;11869874;11869875;44247273 COCONUT:(CNP0397657);NORMAN:(NS00012180);TeroMol:(TKC093531 TKC093527);BloodExposome:(11107904);METACYC:(CPD-20654);SUPERNATURAL:(SN0006190);MESH:(91915 11107904);PUBCHEM:(154831863 67640824 6542881 6957587 6989597 155570547 146947250 7064543 7064544 101628741 124426644 101905890 10354984 775106 928125 968802 12838591 11107904 11118628 91915 93968308 11807235 11862007 11869874 11869875 44247273);DSSTox:(DTXSID50866517);PUBMED:(null) 137454946374 255.232 784 13.067 731134634716328938 731117992024117902 10552 +1 2 0.030 0.043 -373.614 0.199 0.466 28.703 C35H45NO9 [M + Na]+ C35H45NNaO9+ YIELQFCSZNNHLS InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37) Chaxamycin B CC1C=CC=CC(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C(C(C(C(C1O)C)O)C)O)C)O)C)C)O)C)C 4.600 53344651;163188553;163195632;162981205;162981206;162981207;76017601 COCONUT:(CNP0253327);METACYC:(CPD-21891);CHEBI:(69810);SUPERNATURAL:(SN0451099);PUBCHEM:(53344651 163188553 163195632 162981205 162981206 162981207 76017601);LOTUS:(Q27138153 Q105348786 Q105348788);PUBMED:(null) 271583330 646.297 784 13.068 731134651875226738 731117992061866642 10553 +1 1 0.053 0.053 -480.786 1.000 0.281 93.887 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ NLMADGWRGZRDLJ InChI=1S/C32H41N5O5/c1-17(2)27-29(39)36-12-8-11-25(36)32(41-6)37(27)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33H,8,11-12,14,16H2,1-6H3,(H,34,38) O-12'-Methylergocornine CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)OC 2.900 5319634;5319635;162901990;13996811;13996812 COCONUT:(CNP0170145);SUPERNATURAL:(SN0248793);PUBCHEM:(5319634 5319635 162901990 13996811 13996812);LOTUS:(Q105181421 Q105181426);KNAPSACK:(NLMADGWRGZRDLJ-UHFFFAOYSA-N) 271581202 598.300 784 13.070 731134933489187765 731117992099615382 10554 +1 1 0.033 0.033 -446.526 1.000 1.000 107.268 C23H35NO4 [M + H]+ C23H36NO4+ OUTZULLUBGMLHX InChI=1S/C23H35NO4/c1-9-16(4)22(26)17(5)11-14(2)10-15(3)12-18(6)23(27)24-19(7)20(28-8)13-21(24)25/h9,11,13,15,17-19H,10,12H2,1-8H3 1-[(2S,4S,6E,8R,10E)-1,9-Dioxo-2,4,6,8,10-pentamethyl-6,10-dodecadienyl]-4-methoxy-5alpha-methyl-3-pyrroline-2-one CC=C(C)C(=O)C(C)C=C(C)CC(C)CC(C)C(=O)N1C(C(=CC1=O)OC)C 4.300 102342233;102342236;66554066 MESH:(102342236);PUBCHEM:(102342233 102342236 66554066);PUBMED:(null) 70 390.265 784 13.070 731134645051094074 731117992137364122 10555 +1 1 0.040 0.040 -377.918 1.000 1.000 20.951 C24H35NO4 [M + Na]+ C24H35NNaO4+ NDJDZINMNBVVHS InChI=1S/C24H35NO4/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)9-10-19(26)7-6-8-21(27)29-24(18,22)23(28)25-20/h6,8,12-14,17-20,22,26H,7,9-11H2,1-5H3,(H,25,28) Trichalasin B CC1C2C(NC(=O)C23C(C=C(CCC(CC=CC(=O)O3)O)C)C=C1C)CC(C)C 3.600 163028588;76515104;95790505;95790506;71694481;133562264;57337234 COCONUT:(CNP0306700);CHEBI:(182051);SUPERNATURAL:(SN0242404);PUBCHEM:(163028588 76515104 95790505 95790506 71694481 133562264 57337234);GNPS:(CCMSLIB00000854995 CCMSLIB00000850295);PUBMED:(null) 3149922 424.247 784 13.070 731134687174489429 731117992179307166 10556 +1 1 0.051 0.051 -715.139 1.000 0.964 106.905 C28H44N6O10 [M + H]+ C28H45N6O10+ JJZXNJHMESRQKZ InChI=1S/C28H44N6O10/c1-13(2)22(27(42)30-11-20(38)33-23(14(3)4)28(43)44)34-24(39)18(10-16-6-8-17(37)9-7-16)31-25(40)19(12-35)32-26(41)21(29)15(5)36/h6-9,13-15,18-19,21-23,35-37H,10-12,29H2,1-5H3,(H,30,42)(H,31,40)(H,32,41)(H,33,38)(H,34,39)(H,43,44) H-Thr-Ser-Tyr-Val-Gly-Val-OH CC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(C(C)O)N -3.200 145998271 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(145998271) 16777218 625.319 784 13.071 731134731659277975 731117992217055906 10557 +1 1 0.144 0.144 -69.288 1.000 1.000 302.069 C15H22O [M + H]+ C15H23O+ FXFLAINPZQUHOA InChI=1S/C15H22O/c1-10-5-6-13-12(3)14(16)9-11(2)15(13,4)8-7-10/h7,11H,5-6,8-9H2,1-4H3 1,4,7,9a-tetramethyl-2,3,5,6,9,9a-hexahydro-1H-benzo[7]annulen-3-one CC1CC(=O)C(=C2C1(CC=C(CC2)C)C)C 2.900 163026992;10262852;13829964;13829965 COCONUT:(CNP0304841);TeroMol:(TKC090240);SUPERNATURAL:(SN0097964);PUBCHEM:(163026992 10262852 13829964 13829965);LOTUS:(Q105003894 Q105003888) 279969794 219.175 784 13.071 731134704689903075 731117992271581862 10558 +1 1 0.051 0.051 -244.029 1.000 1.000 136.483 C20H35NO2 [M + H]+ C20H36NO2+ HBJXRRXWHSHZPU InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23) Alpha-Lea CCC=CCC=CCC=CCCCCCCCC(=O)NCCO 5.000 53394360;5283449;137699648;13912689;44373565 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013624);BloodExposome:(5283449);LIPIDMAPS:(LMFA08040007);SUPERNATURAL:(SN0120988);MESH:(5283449);FooDB:(FDB029601);PUBCHEM:(53394360 5283449 137699648 13912689 44373565);GNPS:(CCMSLIB00003136213);COCONUT:(CNP0324768);NORMAN:(NS00016761);CHEBI:(89605);DSSTox:(DTXSID30694017);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140181246062 322.275 784 13.072 731134636545045506 731117992313524906 10559 +1 1 0.625 0.625 -251.643 1.000 1.000 170.708 C24H29NO3 [M + H]+ C24H30NO3+ JHOJPPWDSHVWBL InChI=1S/C24H29NO3/c1-18-2-4-19(5-3-18)6-7-20-12-14-25(15-13-20)24(26)11-9-21-8-10-22-23(16-21)28-17-27-22/h2-5,8,10,16,20H,6-7,9,11-15,17H2,1H3 3-(1,3-Benzodioxol-5-yl)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one CC1=CC=C(C=C1)CCC2CCN(CC2)C(=O)CCC3=CC4=C(C=C3)OCO4 5.000 24567139 PUBCHEM:(24567139) 2 380.223 784 13.073 731134657654977685 731117992414188210 10561 +1 1 0.958 0.958 -130.650 1.000 1.000 168.094 C38H42N2O6 [M + H]+ C38H43N2O6+ DJVLRJCLHYIIKH InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2 1-{2,3-bis[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 6.300 163022556;163022557;163187974 COCONUT:(CNP0299365);SUPERNATURAL:(SN0067672);PUBCHEM:(163022556 163022557 163187974);LOTUS:(Q104982839) 271581186 623.312 784 13.073 731134794208934058 731117992368050862 10560 +1 2 0.028 0.028 -415.553 0.104 0.101 41.323 C37H36ClF3N4O6 [M + H]+ C37H37ClF3N4O6+ CRQHGSVWIGJSEC InChI=1S/C37H37ClF3N4O6/c38-31-13-11-29(12-14-31)35(48)44-23-30-10-5-26(4-3-15-42-18-20-50-21-19-42)22-32(30)45(33(46)24-44,51-36(49)37(39,40)41)25-27-6-8-28(9-7-27)34(47)43-16-1-2-17-43/h1-2,5-14,22H,3-4,15-21,23-25H2/q+1 [4-(4-Chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-ium-1-yl] 2,2,2-trifluoroacetate C1COCCN1CCCC2=CC3=C(CN(CC(=O)[N+]3(CC4=CC=C(C=C4)C(=O)N5CC=CC5)OC(=O)C(F)(F)F)C(=O)C6=CC=C(C=C6)Cl)C=C2 5.700 88041737 PUBCHEM:(88041737) 2 725.237 785 13.076 731134762378360791 731117992456131254 10562 +1 1 0.998 0.998 -17.428 1.000 1.000 132.308 C19H21NO3 [M + H]+ C19H22NO3+ DLKOUKNODPCIHZ InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2 7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.829 101878852;10244953;91274708 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0136210);HMDB:(HMDB0034371);CHEBI:(193552);SUPERNATURAL:(SN0068898);FooDB:(FDB012745);PUBCHEM:(101878852 10244953 91274708);DSSTox:(DTXSID801318315);LOTUS:(Q104984412 Q76415328 Q114780500);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 312.160 785 13.076 731134679415026977 731117992498074298 10563 +1 1 0.055 0.055 -418.836 0.706 0.077 3.573 C33H43NO9 [M + Na]+ C33H43NNaO9+ FUNRIWWSJPNCOM InChI=1S/C33H43NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,15-17,19,24,26-28,39H,8,12-14,18H2,1-7H3 2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate CC1=CCCC2C1(C(C(C(C2(C)CCC3=CC(=O)OC3)(C)O)OC(=O)C(C(C)C)OC(=O)C)OC(=O)C4=CN=CC=C4)C 4.400 162921602;76187087;54753620 COCONUT:(CNP0191098);TeroMol:(TKC016213);SUPERNATURAL:(SN0095904);PUBCHEM:(162921602 76187087 54753620) 11534338 620.282 785 13.079 731134693562414459 731117992686817990 10568 +1 1 0.757 0.757 -56.260 1.000 1.000 27.126 C19H41N [M + H]+ C19H42N+ RLGQACBPNDBWTB InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Tetracosadeuteriohexadecyl-tris(trideuteriomethyl)azanium CCCCCCCCCCCCCCCC[N+](C)(C)C 6.553 101442264;101442266;101442267;102601106;87220697;131698528;121494049;121494051;10926646;2681 PUBCHEMANNOTATIONBIO:(null);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5974 8154 2681);SUPERNATURAL:(SN0328474);HSDB:(112-02-7);MESH:(2681);PUBCHEM:(101442264 101442266 101442267 102601106 87220697 131698528 121494049 121494051 10926646 2681);NORMAN:(NS00006894 NS00075623 NS00077218 NS00080338);METACYC:(CPD-13595);CHEBI:(53581 39561 3567);DSSTox:(DTXSID3047978 DTXSID30992621 DTXSID40883410 DTXSID5037028 DTXSID6026901);LOTUS:(Q5065700);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137830337126 284.332 785 13.090 731134657348793479 731117992766509774 10570 +1 1 0.337 0.337 -133.976 1.000 0.999 147.823 C36H40N2O6 [M + H]+ C36H41N2O6+ UUGAYUWHUOLBOI InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)33-27(10-4-3-9-25-12-15-29-31(21-25)43-23-41-29)28(34(33)36(40)38-19-7-2-8-20-38)14-11-26-13-16-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,33-34H,1-2,5-8,17-20,23-24H2 1-{2-[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 5.700 163031944;11319351;72799582 COCONUT:(CNP0310785);SUPERNATURAL:(SN0380292);PUBCHEM:(163031944 11319351 72799582);LOTUS:(Q105279305 Q105279306) 271581186 597.297 785 13.090 731134894717041330 731117992808452818 10571 +1 1 0.215 0.215 -385.383 1.000 0.993 44.759 C28H31NO6 [M + H]+ C28H32NO6+ AHTQDECRPMPTOZ InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3 N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC 4.700 3137717;1853672;1853673 COCONUT:(CNP0342818);SUPERNATURAL:(SN0006018);PUBCHEM:(3137717 1853672 1853673) 3145730 478.223 786 13.094 731134646712038469 731117992850395862 10572 +1 1 0.119 0.119 -286.566 0.922 0.061 43.869 C28H31NO6 [M + Na]+ C28H31NNaO6+ CCZFBAQZJJWJRX InChI=1S/C28H31NO6/c1-31-21-9-7-19(8-10-21)28(30)29-13-12-20-16-26(34-4)27(35-5)17-22(20)23(29)14-18-6-11-24(32-2)25(15-18)33-3/h6-11,15-17,23H,12-14H2,1-5H3 [(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone COC1=CC=C(C=C1)C(=O)N2CCC3=CC(=C(C=C3C2CC4=CC(=C(C=C4)OC)OC)OC)OC 4.800 41145074;41145075;5295561 SUPERNATURAL:(SN0042358);PUBCHEM:(41145074 41145075 5295561) 1048578 500.205 786 13.094 731134667348014286 731117992896533210 10573 +1 1 0.060 0.060 -817.922 1.000 1.000 128.368 C39H48N2O7 [M + H]+ C39H49N2O7+ BDGSTAANTXRHON InChI=1S/C39H48N2O7/c1-40-23-28-16-29(21-31(42)17-28)33(18-26-9-10-34(43)38(19-26)47-2)37(46)22-36(45)30(15-27-12-13-41-24-27)14-25-8-11-35(44)39(20-25)48-32-6-4-3-5-7-32/h8-13,16-17,19-21,24,30,32-33,36,40-45H,3-7,14-15,18,22-23H2,1-2H3 7-[3-(cyclohexyloxy)-4-hydroxyphenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-{3-hydroxy-5-[(methylamino)methyl]phenyl}-6-[(1H-pyrrol-3-yl)methyl]heptan-3-one CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=CNC=C5)O 5.900 162807204;162807206 COCONUT:(CNP0232804);SUPERNATURAL:(SN0022428);PUBCHEM:(162807204 162807206) 3145730 657.354 786 13.094 731134677108159766 731117992946864862 10574 +1 1 0.151 0.151 -52.536 1.000 1.000 127.989 C15H26O [M - H2O + H]+ C15H25+ AMILRBHWXUUICG InChI=1S/C15H26O/c1-12(2)8-6-9-13(3)10-7-11-14(4)15(5)16/h8,10,16H,6-7,9,11H2,1-5H3 3,7,11-Trimethyldodeca-2,6,10-trien-2-ol CC(=CCCC(=CCCC(=C(C)O)C)C)C 5.400 87664973 PUBCHEM:(87664973) 2 205.195 786 13.097 731134646808507472 731117992993002210 10575 +1 1 0.056 0.056 -77.216 1.000 1.000 171.795 C15H24O [M - H2O + H]+ C15H23+ VMTKSTKUXUTCLL InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,16H,7-11H2,2-5H3 CC1=C(C(CCC1)(C)C)CCC(C)(C#C)O 3.100 1551451;1755742;223682 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247843);BloodExposome:(1551451);PUBCHEM:(1551451 1755742 223682);DSSTox:(DTXSID20279175);PUBMED:(null) 137459925066 203.180 786 13.099 731134658602890400 731117993043333862 10576 +1 1 0.063 0.063 -532.264 1.000 1.000 149.630 C38H47N3O6 [M + H]+ C38H48N3O6+ ARSNRURQHQHQLH InChI=1S/C38H47N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7-8,10,12-15,18,20,23,25-26,34,36,40-42,45-46H,2-3,5-6,9,11,16-17,19,21-22,39H2,1H3 COC1=CC(=CC(=C1O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)CCC(=O)C(C(=O)CC5CC6CCCCC6C=C5)O 4.400 163118519;163118520 COCONUT:(CNP0438084);SUPERNATURAL:(SN0013589);PUBCHEM:(163118519 163118520) 3145730 642.355 786 13.104 731134701527397783 731117993085276906 10577 +1 1 0.797 0.797 -112.863 1.000 1.000 116.890 C15H27NO [M + H]+ C15H28NO+ QBDDXKUFMFRNPR InChI=1S/C15H27NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h9,12H,2-8,10-11,13-14H2,1H3 1-(piperidin-1-yl)dec-2-en-1-one CCCCCCCC=CC(=O)N1CCCCC1 4.500 53427389;10966538 COCONUT:(CNP0090363);SUPERNATURAL:(SN0300607);PUBCHEM:(53427389 10966538);DSSTox:(DTXSID90699528);LOTUS:(Q105217740);PUBMED:(null) 137710534722 238.217 786 13.106 731134679540856107 731117993131414254 10578 +1 1 0.213 0.213 -197.633 1.000 1.000 53.016 C15H27NO [M + Na]+ C15H27NNaO+ QBDDXKUFMFRNPR InChI=1S/C15H27NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h9,12H,2-8,10-11,13-14H2,1H3 1-(piperidin-1-yl)dec-2-en-1-one CCCCCCCC=CC(=O)N1CCCCC1 4.500 53427389;10966538 COCONUT:(CNP0090363);SUPERNATURAL:(SN0300607);PUBCHEM:(53427389 10966538);DSSTox:(DTXSID90699528);LOTUS:(Q105217740);PUBMED:(null) 137710534722 260.199 786 13.106 731134679670879534 731117993169162994 10579 +1 1 0.058 0.058 -481.193 1.000 1.000 128.265 C30H39NO4 [M + H]+ C30H40NO4+ IRFHMBPNQGOCRF InChI=1S/C30H39NO4/c1-4-29(12-5-6-13-29)16-23-21-9-8-20-19-11-14-30(26(20)25(21)28(33)34-23)22(15-19)27(32)35-24(30)10-7-18(2)17-31-3/h10,15-16,18-20,26,31H,4-9,11-14,17H2,1-3H3 6-[(1-ethylcyclopentyl)methylidene]-16-[3-methyl-4-(methylamino)butylidene]-5,15-dioxapentacyclo[9.5.2.0¹,¹³.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,14-dione CCC1(CCCC1)C=C2C3=C(C4C(CC3)C5CCC46C(=C5)C(=O)OC6=CCC(C)CNC)C(=O)O2 6.000 162834233;162834234 COCONUT:(CNP0096121);SUPERNATURAL:(SN0153162);PUBCHEM:(162834233 162834234) 3145730 478.296 786 13.107 731134690613818714 731117993206911734 10580 +1 1 0.660 0.791 -131.418 1.000 1.000 201.766 C17H25NO [M + H]+ C17H26NO+ AMSXTZUCNOKUEN InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2 3-Hydroxyphencyclidine C1CCC(CC1)(C2=CC(=CC=C2)O)N3CCCCC3 4.204 133277 NORMAN:(NS00067978);MESH:(133277);PUBCHEM:(133277);DSSTox:(DTXSID20229918);PUBMED:(null) 137439215686 260.201 787 13.110 731134705461655039 731117993328546558 10583 +1 1 0.259 0.259 -176.152 1.000 1.000 44.860 C17H25NO [M + Na]+ C17H25NNaO+ PSKIOIDCXFHNJA InChI=1S/C17H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(19)18-16(2)3/h4-9,12-16H,10-11H2,1-3H3,(H,18,19) N-(propan-2-yl)tetradeca-2,4,8,10,12-pentaenamide CC=CC=CC=CCCC=CC=CC(=O)NC(C)C 4.300 5321102;78385454;132536758 COCONUT:(CNP0295069);SUPERNATURAL:(SN0293959);PUBCHEM:(5321102 78385454 132536758);LOTUS:(Q105214223);PUBMED:(null) 271581250 282.184 787 13.111 731134659303339173 731117993366295298 10584 +1 1 0.606 0.606 -137.517 1.000 1.000 49.649 C19H29NO [M + H]+ C19H30NO+ TWCMDSRVYIRBCV InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3 1-(piperidin-1-yl)tetradeca-2,4,8,11-tetraen-1-one CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1 4.600 11403481;72833752 COCONUT:(CNP0206162);SUPERNATURAL:(SN0361600);PUBCHEM:(11403481 72833752);LOTUS:(Q105265720);PUBMED:(null) 271581250 288.233 787 13.111 731134651816506473 731117993408238342 10585 +1 1 0.132 0.132 -236.135 1.000 1.000 258.385 C23H30O4 [M + H]+ C23H31O4+ CBYKLRYMUPUFDW InChI=1S/C23H30O4/c1-13-8-15(19(24)17(10-13)22(3,4)5)12-16-9-14(2)11-18(20(16)25)23(6,7)21(26)27/h8-11,24-25H,12H2,1-7H3,(H,26,27) CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C(=O)O)O 5.969 NORMAN:(NS00103197) 262144 371.222 787 13.113 731134702508864942 731117993450181386 10586 +1 1 0.077 0.077 -347.279 1.000 1.000 98.670 C25H33NO4 [M + H]+ C25H34NO4+ PLZVMRQTFGQDDZ InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27) 2-(3,4-dimethoxyphenyl)-N-{[1-(4-propoxyphenyl)cyclopentyl]methyl}acetamide CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC 5.300 3101490 COCONUT:(CNP0361678);SUPERNATURAL:(SN0289090);PUBCHEM:(3101490) 3145730 412.249 787 13.114 731134675669513483 731117993492124430 10587 +1 1 0.049 0.049 -489.552 1.000 1.000 34.599 C37H58N2O4 [M + H]+ C37H59N2O4+ KJEKRODBOPOEGG InChI=1S/C37H58N2O4/c1-34(2,3)26-20-24(21-27(32(26)42)35(4,5)6)14-16-30(40)38-18-13-19-39-31(41)17-15-25-22-28(36(7,8)9)33(43)29(23-25)37(10,11)12/h20-23,42-43H,13-19H2,1-12H3,(H,38,40)(H,39,41) N,N'-Propane-1,3-diylbis[3-(3,5-DI-tert-butyl-4-hydroxyphenyl)propionamide] CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NCCCNC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C 9.000 154082414;112321 NORMAN:(NS00036966);PUBCHEM:(154082414 112321);DSSTox:(DTXSID7052442);PUBCHEMANNOTATIONFOOD:(null) 137573433346 595.448 787 13.115 731134672716723449 731117993529873170 10588 +1 1 0.047 0.047 -567.957 1.000 1.000 70.107 C33H45NO4 [M + H]+ C33H46NO4+ FLWFTYOZKWCBFU InChI=1S/C33H45NO4/c1-4-21(9-8-20(2)3)18-28-33-15-12-23(19-26(33)31(35)38-28)24-10-11-25-27(37-32(36)29(25)30(24)33)7-5-6-22-13-16-34-17-14-22/h7,18-24,30,34H,4-6,8-17H2,1-3H3 16-(2-ethyl-5-methylhexylidene)-6-[3-(piperidin-4-yl)propylidene]-5,15-dioxapentacyclo[9.5.2.0¹,¹³.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,14-dione CCC(CCC(C)C)C=C1C23CCC(C=C2C(=O)O1)C4C3C5=C(CC4)C(=CCCC6CCNCC6)OC5=O 6.900 162833798;162833799 COCONUT:(CNP0095758);SUPERNATURAL:(SN0089202);PUBCHEM:(162833798 162833799) 3145730 520.343 787 13.118 731134770783746059 731117993571816214 10589 +1 1 0.054 0.054 -712.264 1.000 0.954 43.740 C43H60N2O6 [M + H]+ C43H61N2O6+ WFQUVTVOSGMSHM InChI=1S/C43H60N2O6/c1-26(2)11-6-12-27(3)13-7-17-33-36(47)19-9-15-30-25-43(40(50)39(30)33)35(18-10-22-46)31(20-21-42(43,5)51)28(4)37(48)23-29-14-8-16-32-34(29)24-38(49)45-41(32)44/h7-8,11,13-14,16-17,30,35-36,39-41,46-47,50-51H,3,6,9-10,12,15,18-25,44H2,1-2,4-5H3,(H,45,49) 1-amino-5-{2-oxo-3-[1,2',7-trihydroxy-6'-(3-hydroxypropyl)-2'-methyl-8-(8-methyl-4-methylidenenona-2,7-dien-1-ylidene)-octahydro-1H-spiro[azulene-2,1'-cyclohexan]-5'-ylidene]butyl}-1,2,3,4-tetrahydroisoquinolin-3-one CC(=CCCC(=C)C=CC=C1C(CCCC2C1C(C3(C2)C(C(=C(C)C(=O)CC4=C5CC(=O)NC(C5=CC=C4)N)CCC3(C)O)CCCO)O)O)C 4.400 162830449;162830450 COCONUT:(CNP0093043);TeroMol:(TKC158718);SUPERNATURAL:(SN0408997);PUBCHEM:(162830449 162830450) 11534338 701.453 787 13.119 731134681017251126 731117993609564954 10590 +1 1 0.019 0.019 -509.430 1.000 0.500 135.305 C24H37NO4 [M + H]+ C24H38NO4+ MXCKXZGSPCHJNK InChI=1S/C24H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h4-5,7-8,10-11,13-14,16-17,21,23,26H,3,6,9,12,15,18-20H2,1-2H3,(H,25,27)(H,28,29) N-Eicosapentaenoyl Threonine CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(C(C)O)C(=O)O 4.700 156963098 HMDB:(HMDB0242080);PUBCHEM:(156963098) 10 404.280 787 13.120 731134728211560039 731117993668285214 10591 +1 1 0.066 0.142 -203.995 1.000 0.906 186.144 C28H38O4 [M + Na]+ C28H38NaO4+ LFQUGWZUSHDCOE InChI=1S/C28H38O4/c1-19(2)10-7-14-24(28(31)32)15-9-13-20(3)11-8-12-21(4)16-17-25-18-26(29)22(5)23(6)27(25)30/h10-11,15-16,18H,7-9,12-14,17H2,1-6H3,(H,31,32) "3-Methyl Sargaquinoic Acid CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(CCC=C(C)C)C(=O)O)C 7.000 85203867;10606660 COCONUT:(CNP0165459);TeroMol:(TKC026512);SUPERNATURAL:(SN0204187);PUBCHEM:(85203867 10606660);LOTUS:(Q105151138 Q105151139);KNAPSACK:(LFQUGWZUSHDCOE-UHFFFAOYSA-N) 279969810 461.267 787 13.121 731134763678595054 731117993760559910 10593 +1 1 0.050 0.050 -416.346 1.000 1.000 42.036 C25H33NO4 [M + Na]+ C25H33NNaO4+ MZYNZVUABMJMFE InChI=1S/C25H33NO4/c1-4-5-6-20-10-11-21(30-20)9-7-18-8-12-23(27)25(13-18)29-16-24(28)22-14-19(15-26-22)17(2)3/h8,10-15,17,20,24,27-28H,4-7,9,16H2,1-3H3 CCCCC1[CH-]C=C(O1)CCC2=CC(=C(C=C2)O)OCC([C+]3C=C(C=N3)C(C)C)O 4.700 163150059;163150061 COCONUT:(CNP0457837);PUBCHEM:(163150059 163150061) 2097154 434.231 787 13.122 731134898861013726 731117993798308650 10594 +1 2 0.020 0.020 -244.533 0.335 0.075 -0.277 C20H28FN5 [M + K]+ C20H28FKN5+ DOYCVPOTKLMDCO InChI=1S/C20H28FN5/c1-13-10-14(2)12-15(11-13)6-5-9-26(16-7-8-16)19-24-17(20(3,4)21)23-18(22)25-19/h10-12,16H,5-9H2,1-4H3,(H2,22,23,24,25) 2-N-cyclopropyl-2-N-[3-(3,5-dimethylphenyl)propyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine CC1=CC(=CC(=C1)CCCN(C2CC2)C3=NC(=NC(=N3)N)C(C)(C)F)C 4.400 22492851 PUBCHEM:(22492851) 2 396.194 787 13.122 731134733169227450 731117993836057390 10595 +1 1 0.316 0.831 -116.242 1.000 1.000 80.344 C18H29NO [M + H]+ C18H30NO+ YFRGJIVWBMOBIT InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h5-6,8-9,12-15,17H,4,7,10-11,16H2,1-3H3,(H,19,20) Hazaleamide CCC=CCC=CCCC=CC=CC(=O)NCC(C)C 4.900 20839349;5318941;6439588;133682 COCONUT:(CNP0347206);SUPERNATURAL:(SN0449118);MESH:(6439588);PUBCHEM:(20839349 5318941 6439588 133682);LOTUS:(Q104402070 Q105347762 Q105347763);PUBMED:(null) 271581254 276.233 787 13.123 731134680602015024 731117993878000434 10596 +1 2 0.061 0.061 -423.760 0.096 0.008 42.173 C24H26ClN5O3 [M + H]+ C24H27ClN5O3+ YJBXXVZEYNUBTM InChI=1S/C24H26ClN5O3/c1-31-21-12-17-20(13-22(21)33-9-3-6-30-7-10-32-11-8-30)27-15-28-24(17)29-19-5-2-4-16-18(25)14-26-23(16)19/h2,4-5,12-15,26H,3,6-11H2,1H3,(H,27,28,29) N-(3-chloro-1H-indol-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC4=C3NC=C4Cl)OCCCN5CCOCC5 4.100 5330186 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5330186);PUBMED:(null) 16777282 468.181 787 13.124 731134746242873132 731117993915749174 10597 +1 1 0.061 0.061 -251.329 1.000 1.000 130.892 C24H38N2O3 [M + H]+ C24H39N2O3+ RIXHBSUXQWZLBM InChI=1S/C24H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-24(27)26-16-14-25(15-17-26)19-21-12-13-22-23(18-21)29-20-28-22/h12-13,18H,2-11,14-17,19-20H2,1H3 1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]dodecan-1-one CCCCCCCCCCCC(=O)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3 6.000 5121931 PUBCHEM:(5121931) 2 403.296 788 13.126 731134925717142391 731117993961886522 10598 +1 1 0.132 0.132 -166.897 1.000 1.000 218.381 C21H34O3 [M + H]+ C21H35O3+ RCXYVCVTSNYVNQ InChI=1S/C21H34O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h7,9,19-20H,3-6,8,11,13-18H2,1-2H3 Methyl 16-(3-ethyloxiran-2-yl)hexadec-11-en-5-ynoate CCC1C(O1)CCCCC=CCCCCC#CCCCC(=O)OC 5.600 91158470 PUBCHEM:(91158470) 2 335.259 788 13.127 731134685215749442 731117994083521350 10601 +1 2 0.010 0.010 -305.284 0.044 0.034 29.124 C19H34N2O3 [M + Na]+ C19H34N2NaO3+ YNPUHYHRHOWXSV InChI=1S/C19H34N2O3/c22-19(23)16-13-21(24)12-11-17(16)20-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h14-18,20-21H,1-13H2,(H,22,23)/p-1 4-(Dicyclohexylmethylamino)-1-oxidopiperidin-1-ium-3-carboxylate C1CCC(CC1)C(C2CCCCC2)NC3CC[NH+](CC3C(=O)[O-])[O-] 0.000 163181309 COCONUT:(CNP0477452);PUBCHEM:(163181309) 2097154 361.247 788 13.127 731134693000377703 731117994125464394 10602 +1 1 0.391 0.607 -173.823 1.000 1.000 148.145 C22H31NO3 [M + Na]+ C22H31NNaO3+ DOGZABSTLUIXJO InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24) Piperchabamide D CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 5.817 16041827;73224847 COCONUT:(CNP0135803);SUPERNATURAL:(SN0071013);PUBCHEM:(16041827 73224847);LOTUS:(Q104985984 Q104985983);PUBMED:(null) 271581250 380.220 788 13.127 731134693461751154 731117994171601742 10603 +1 1 0.019 0.019 -479.367 1.000 1.000 174.346 C26H37NO4 [M + H]+ C26H38NO4+ GGQIDQJAIYDGEX InChI=1S/C26H37NO4/c1-15(27-31-17(3)29)26-14-19(26)13-23-21-7-6-18-12-20(30-16(2)28)8-10-24(18,4)22(21)9-11-25(23,26)5/h6,19-23H,7-14H2,1-5H3 [(1R,2R,4S,6S,7S,10R,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate CC(=NOC(=O)C)C12CC1CC3C2(CCC4C3CC=C5C4(CCC(C5)OC(=O)C)C)C 4.800 124902458;124902456;9599991;5024491;6250705;6322964;99565497;99565498;129438404;129438405;129448444;129448445;25761069;11892095;11892096 SUPERNATURAL:(SN0105244);PUBCHEM:(124902458 124902456 9599991 5024491 6250705 6322964 99565497 99565498 129438404 129438405 129448444 129448445 25761069 11892095 11892096) 1048578 428.280 788 13.128 731134696192243077 731117994213544786 10604 +1 1 0.046 0.046 -579.800 1.000 0.990 261.926 C38H55N3O4 [M + H]+ C38H56N3O4+ ASYWQRZRKVQLHV InChI=1S/C38H55N3O4/c1-26(2)21-34(41(9)24-28-13-17-30(18-14-28)37(3,4)5)36(44)39-33(35(43)40-38(6,7)8)23-27-15-19-32(20-16-27)45-25-29-11-10-12-31(42)22-29/h10-20,26,31,33-34,42H,21-25H2,1-9H3,(H,39,44)(H,40,43) Bn(4-tBu)-N(Me)Leu-Tyr(Unk)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC(C2)O)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 7.000 156631280 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(156631280) 16777218 618.429 788 13.128 731134701141521805 731117994263876438 10605 +1 1 0.796 0.796 -106.468 1.000 1.000 200.712 C20H27NO [M + H]+ C20H28NO+ TVXTTXCVKUFWRM InChI=1S/C20H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(22)21-18-15-13-16-19-21/h1,6-7,14,17H,5,8-13,15-16,18-19H2 1-(piperidin-1-yl)pentadeca-2,9-dien-12,14-diyn-1-one C#CC#CCC=CCCCCCC=CC(=O)N1CCCCC1 4.800 162874980 COCONUT:(CNP0140001);SUPERNATURAL:(SN0361450);PUBCHEM:(162874980);LOTUS:(Q105265617 Q105265616) 271581186 298.217 788 13.131 731134708888401413 731117994305819482 10606 +1 1 0.023 0.023 -310.722 1.000 1.000 67.582 C30H44N2O4 [M + H]+ C30H45N2O4+ ITWDOTQLTOQBMZ InChI=1S/C30H44N2O4/c1-3-5-7-11-23-35-27-19-15-25(16-20-27)29(31-33)13-9-10-14-30(32-34)26-17-21-28(22-18-26)36-24-12-8-6-4-2/h15-22,33-34H,3-14,23-24H2,1-2H3 N-[1,6-bis(4-hexoxyphenyl)-6-hydroxyiminohexylidene]hydroxylamine CCCCCCOC1=CC=C(C=C1)C(=NO)CCCCC(=NO)C2=CC=C(C=C2)OCCCCCC 8.700 9613913;6372062;5870456;3595174 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(9613913 6372062 5870456 3595174) 67108866 497.338 788 13.133 731134711992186388 731117994364539742 10607 +1 1 0.746 0.746 -220.831 1.000 1.000 73.336 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 788 13.134 731134701590312353 731117994402288482 10608 +1 1 0.868 0.956 -42.800 1.000 1.000 138.990 C22H31NO3 [M + H]+ C22H32NO3+ DOGZABSTLUIXJO InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24) Piperchabamide D CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 5.817 16041827;73224847 COCONUT:(CNP0135803);SUPERNATURAL:(SN0071013);PUBCHEM:(16041827 73224847);LOTUS:(Q104985984 Q104985983);PUBMED:(null) 271581250 358.238 788 13.135 731134705012864490 731117994456814438 10609 +1 1 0.039 0.039 -366.358 1.000 1.000 146.600 C36H44N2O4 [M + H]+ C36H45N2O4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 569.339 788 13.138 731134741775939327 731117994502951786 10610 +1 1 0.371 0.371 -170.762 1.000 1.000 302.370 C25H34O3 [M + H]+ C25H35O3+ ZCDBMXVPBVXHHF InChI=1S/C25H34O3/c1-15(2)7-6-8-16(3)18-11-12-25(5)14-20-17(4)13-22(26)23(20)19(24(27)28)9-10-21(18)25/h6-8,13,16,18,20-21H,9-12,14H2,1-5H3,(H,27,28) CC1=CC(=O)C2=C(CCC3C(CCC3(CC12)C)C(C)C=CC=C(C)C)C(=O)O 5.757 TeroMol:(TKC207411) 8388608 383.259 788 13.141 731134753792620413 731117994544894830 10611 +1 1 0.680 0.680 -60.528 1.000 1.000 196.916 C23H35NO [M + H]+ C23H36NO+ VPLAVHOOGNSQTN InChI=1S/C23H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h8-11,17,20H,2-5,12-16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,8,10-trien-12-yn-1-one CCCCCC#CC=CC=CCCCCC=CC(=O)N1CCCCC1 6.800 162914004 COCONUT:(CNP0183069);SUPERNATURAL:(SN0396579);PUBCHEM:(162914004);LOTUS:(Q105290846 Q105290845) 271581186 342.280 788 13.141 731135871453009579 731117994591032178 10612 +1 1 0.586 0.586 -65.865 1.000 1.000 171.159 C16H27NO [M + H]+ C16H28NO+ UAIYHWLHQSKQLW InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3 1-[(2E,4E)-2,4-Dodecadienoyl]Pyrrolidine CCCCCCCC=CC=CC(=O)N1CCCC1 4.800 85361471;10999431 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0115800);HMDB:(HMDB0038841);CHEBI:(70093);SUPERNATURAL:(SN0365030);FooDB:(FDB018276);PUBCHEM:(85361471 10999431);DSSTox:(DTXSID801244924);LOTUS:(Q27138431 Q105268838);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(UAIYHWLHQSKQLW-UHFFFAOYSA-N) 138297737338 250.217 789 13.142 731134702571779512 731117994632975222 10613 +1 1 0.076 0.076 -256.433 1.000 1.000 146.266 C24H35NO4 [M + H]+ C24H36NO4+ CXPRTJHGUARRKY InChI=1S/C24H35NO4/c1-4-7-9-10-11-12-16-29-24(26)21(19-25)17-20-13-14-22(28-15-8-5-2)23(18-20)27-6-3/h13-14,17-18H,4-12,15-16H2,1-3H3 octyl (2Z)-3-(4-butoxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate CCCCCCCCOC(=O)C(=CC1=CC(=C(C=C1)OCCCC)OCC)C#N 7.100 137662952 PUBCHEM:(137662952) 2 402.265 789 13.142 731134729075586689 731117994670723962 10614 +1 1 0.014 0.014 -484.994 1.000 1.000 35.546 C24H35NO4 [M + Na]+ C24H35NNaO4+ GJGYPEJFZWTPPJ InChI=1S/C24H35NO4/c1-14(2)12-19-22-17(5)16(4)13-18-9-6-8-15(3)20(26)10-7-11-21(27)29-24(18,22)23(28)25-19/h6-7,9-10,13-15,17-20,22,26H,8,11-12H2,1-5H3,(H,25,28) amiaspochalasin a CC1CC=CC2C=C(C(C3C2(C(=O)NC3CC(C)C)OC(=O)CC=CC1O)C)C 3.900 163131661;163131662;146682071 COCONUT:(CNP0446289);SUPERNATURAL:(SN0107244);PUBCHEM:(163131661 163131662 146682071);LOTUS:(Q105009385) 271581186 424.247 789 13.143 731134703217702345 731117994712667006 10615 +1 1 0.011 0.011 -327.719 1.000 0.995 76.574 C15H30N6O4 [M + H]+ C15H31N6O4+ JUWJEAPUNARGCF InChI=1S/C15H30N6O4/c1-8(2)7-10(16)12(22)21-11(5-4-6-19-15(17)18)13(23)20-9(3)14(24)25/h8-11H,4-7,16H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)(H4,17,18,19) Leu-Arg-Ala CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O)N -1.029 145456342 CHEBI:(158963);PUBCHEM:(145456342) 34 359.242 789 13.143 731134719281886764 731117994750415746 10616 +1 1 0.987 0.987 -74.401 1.000 1.000 175.893 C23H31NO3 [M + H]+ C23H32NO3+ CHOLQJRIMZGPNC InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2 Piperchabamide B C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 5.900 75029710;44453655 COCONUT:(CNP0248946);SUPERNATURAL:(SN0045952);PUBCHEM:(75029710 44453655);LOTUS:(Q104959086 Q104959087);PUBMED:(null) 271581250 370.238 789 13.146 731134740463122163 731117994788164486 10617 +1 1 0.811 0.811 -51.423 1.000 1.000 55.978 C20H18O4 [M + H]+ C20H19O4+ AYRXTGJHXGMAGJ InChI=1S/C20H18O4/c1-3-15(13-5-7-17-19(9-13)23-11-21-17)16(4-2)14-6-8-18-20(10-14)24-12-22-18/h3-10,15-16H,1-2,11-12H2 5,5'-(1,5-Hexadiene-3,4-diyl)bis(1,3-benzodioxole) C=CC(C1=CC2=C(C=C1)OCO2)C(C=C)C3=CC4=C(C=C3)OCO4 5.000 15063316 PUBCHEM:(15063316) 2 323.129 789 13.156 731134755529062292 731117994830107530 10618 +1 1 0.053 0.053 -315.653 1.000 0.667 44.576 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ DNNWPHWLUJWYEP InChI=1S/C38H42N2O6/c1-5-39-15-13-25-20-33(43-3)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-4)37(38)42)14-16-40(6-2)30(36)18-24-9-12-31(41)32(19-24)46-34/h7-12,19-22,29-30,41-42H,5-6,13-18H2,1-4H3 15,30-diethyl-10,25-dimethoxy-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-dodecaene-9,21-diol CCN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)CC)OC 6.700 162876254;162876255;162876256 COCONUT:(CNP0141444);SUPERNATURAL:(SN0070475);PUBCHEM:(162876254 162876255 162876256) 3145730 645.294 790 13.172 731134758918059946 731117994872050574 10619 +1 2 0.111 0.111 -280.529 0.245 0.499 46.625 C21H26O5 [M + H3N + H]+ C21H30NO5+ GEBSUJHFARTCMC InChI=1S/C21H26O5/c1-14(2)7-6-8-15(3)11-12-25-20-17(23-4)13-16-9-10-18(22)26-19(16)21(20)24-5/h7,9-11,13H,6,8,12H2,1-5H3 Altissimacoumarin D CC(=CCCC(=CCOC1=C(C=C2C=CC(=O)OC2=C1OC)OC)C)C 5.200 60201874;72681719 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0164170);TeroMol:(TKC022614);SUPERNATURAL:(SN0103248);PUBCHEM:(60201874 72681719);LOTUS:(Q105007078);PUBMED:(null) 296747074 376.212 791 13.178 731134703519692241 731117994913993618 10620 +1 3 0.182 0.182 -166.975 0.021 0.023 22.861 C22H22N4O [M + Na]+ C22H22N4NaO+ YAYIQXMTUCPLHG InChI=1S/C22H22N4O/c1-2-3-6-15-26-19-13-5-4-11-17(19)21(25-26)22(27)24-18-12-7-9-16-10-8-14-23-20(16)18/h4-5,7-14H,2-3,6,15H2,1H3,(H,24,27) 1-pentyl-N-(quinolin-8-yl)-1H-indazole-3-carboxamide CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC3=CC=CC4=C3N=CC=C4 4.700 124519290 NORMAN:(NS00017673);PUBCHEM:(124519290) 262146 381.168 791 13.178 731134759719172023 731117994951742358 10621 +1 1 0.794 0.794 -147.383 1.000 1.000 217.845 C24H31NO3 [M + H]+ C24H32NO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 382.238 791 13.179 731134755617142687 731117994993685402 10622 +1 1 0.077 0.077 -449.359 1.000 0.990 108.189 C23H33NO5 [M + H]+ C23H34NO5+ VAODXYORSYFNMI InChI=1S/C23H34NO5/c1-6-28-21(25)15-24(27)17(3)22(26)29-20-14-16(2)12-13-19(20)23(4,5)18-10-8-7-9-11-18/h7-11,16,19-20,27H,6,12-15H2,1-5H3/q+1 CCOC(=O)C[N+](=C(C)C(=O)OC1CC(CCC1C(C)(C)C2=CC=CC=C2)C)O 3.886 TeroMol:(TKC085935) 8388608 404.244 791 13.179 731134705436489205 731117995035628446 10623 +1 1 0.088 0.088 -379.734 1.000 0.992 108.086 C40H46N2O8 [M + H]+ C40H47N2O8+ NUOHHDAPZZRIHO InChI=1S/C40H46N2O8/c1-41-17-15-28-30(22-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)43-3)19-32-29-21-35(44-4)39(47-7)37(45-5)27(29)14-16-42(32)2/h8-13,20-22,31-32H,14-19,23H2,1-7H3 5,6,7-trimethoxy-1-({4-methoxy-3-[4-({9-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)phenoxy]phenyl}methyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OCO3)OC 6.800 163010890;163010891;163010892;5316527;78384782 COCONUT:(CNP0285985);SUPERNATURAL:(SN0255658);PUBCHEM:(163010890 163010891 163010892 5316527 78384782) 3145730 683.333 791 13.180 731134721538422342 731117995081765794 10624 +1 1 0.563 0.563 -131.634 1.000 1.000 95.551 C21H39NO2 [M + H]+ C21H40NO2+ QWQYZEAVCOQEQB InChI=1S/C21H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h7-8,10-11,20,23H,3-6,9,12-19H2,1-2H3,(H,22,24) N-(2-hydroxypropyl)octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCC(C)O 6.100 76961885;76961886;54250904;13932022 PUBCHEM:(76961885 76961886 54250904 13932022);DSSTox:(DTXSID801221847) 137438953474 338.306 791 13.180 731134703830070752 731117995123708838 10625 +1 1 0.292 0.292 -459.533 1.000 1.000 156.466 C40H49N3O6 [M + H]+ C40H50N3O6+ RBRAOIZRWRYBRL InChI=1S/C40H49N3O6/c1-40(2,3)49-39(45)42-19-17-32(29-10-7-9-27(21-29)28-13-16-36-37(22-28)48-26-47-36)34(25-42)38(44)43(31-14-15-31)24-30-23-41(18-8-20-46-4)35-12-6-5-11-33(30)35/h5-7,9-13,16,21-23,31-35H,8,14-15,17-20,24-26H2,1-4H3 tert-butyl (3R,4S)-4-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[cyclopropyl-[[1-(3-methoxypropyl)-3a,7a-dihydroindol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(C(C1)C(=O)N(CC2=CN(C3C2C=CC=C3)CCCOC)C4CC4)C5=CC=CC(=C5)C6=CC7=C(C=C6)OCO7 5.700 70647421 PUBCHEM:(70647421) 2 668.370 791 13.181 731134732594607789 731117995174040490 10626 +1 1 0.721 0.852 -85.239 1.000 1.000 237.675 C15H23NO [M + H]+ C15H24NO+ KCDOVRRODRAKCG InChI=1S/C15H23NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-3,6-7,9,12H,4-5,8,10-11,13-14H2,1H3 Deca-2E,4E,8Z-Trienoic Acid Piperidide CC=CCCC=CC=CC(=O)N1CCCCC1 3.300 163073268;14427413 COCONUT:(CNP0370028);SUPERNATURAL:(SN0181608);PUBCHEM:(163073268 14427413);LOTUS:(Q105138679 Q105138681) 271581186 234.186 791 13.181 731134709072950800 731117995211789230 10627 +1 1 0.296 0.296 -224.532 1.000 1.000 139.496 C36H40N2O6 [M + H]+ C36H41N2O6+ QFSZYBIYCZLMMS InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2 Pipercyclobutanamide B C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 5.600 15508395;162927966;162927967;131751972 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197790);HMDB:(HMDB0036361);CHEBI:(191772);SUPERNATURAL:(SN0304174);MESH:(15508395);FooDB:(FDB015236);PUBCHEM:(15508395 162927966 162927967 131751972);LOTUS:(Q105219749);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 597.297 791 13.183 731134774344710191 731117995253732274 10628 +1 1 0.066 0.066 -536.472 1.000 1.000 148.075 C38H47N3O6 [M + H]+ C38H48N3O6+ ARSNRURQHQHQLH InChI=1S/C38H47N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7-8,10,12-15,18,20,23,25-26,34,36,40-42,45-46H,2-3,5-6,9,11,16-17,19,21-22,39H2,1H3 COC1=CC(=CC(=C1O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)CCC(=O)C(C(=O)CC5CC6CCCCC6C=C5)O 4.400 163118519;163118520 COCONUT:(CNP0438084);SUPERNATURAL:(SN0013589);PUBCHEM:(163118519 163118520) 3145730 642.355 792 13.192 731134960831855782 731117995291481014 10629 +1 1 0.198 0.198 -337.731 1.000 0.980 44.337 C26H35NO5 [M + Na]+ C26H35NNaO5+ PXKQOGKNKPNNHZ InChI=1S/C26H35NO5/c1-29-23-20-13-17-31-24(20)26(30-2)25(32-18-16-27-14-7-4-8-15-27)22(23)21(28)12-11-19-9-5-3-6-10-19/h3,5-6,9-10,21,28H,4,7-8,11-18H2,1-2H3 5-Benzofuranmethanol, 2,3-dihydro-4,7-dimethoxy-alpha-(2-phenylethyl)-6-(2-(1-piperidinyl)ethoxy)- COC1=C(C(=C(C2=C1CCO2)OC)OCCN3CCCCC3)C(CCC4=CC=CC=C4)O 4.200 3041543 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3041543);DSSTox:(DTXSID10969311) 137506062338 464.241 792 13.192 731134713451804191 731117995329229754 10630 +1 1 0.598 0.598 -83.572 1.000 1.000 96.081 C16H29NO [M + H]+ C16H30NO+ BBRMJCAPNGJKEM InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18) N-Isobutyl-(2E,4E)-Dodecadienamide CCCCCCCC=CC=CC(=O)NCC(C)C 5.500 53344169;53344424;6443006;185577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0371595);HMDB:(HMDB0259472);BloodExposome:(185577 6443006);CHEBI:(70101);SUPERNATURAL:(SN0021217);PUBCHEM:(53344169 53344424 6443006 185577);LOTUS:(Q27138440 Q104923007);GNPS:(CCMSLIB00000848721);PUBMED:(null) 292556906 252.232 792 13.193 731134713653130794 731117995371172798 10631 +1 1 0.011 0.011 -343.803 1.000 0.254 53.880 C21H37NO9 [M + H]+ C21H38NO9+ PKYZHMWPMFCGSD InChI=1S/C21H37NO9/c1-23-4-7-26-10-13-29-19-16-18(22)17-20(30-14-11-27-8-5-24-2)21(19)31-15-12-28-9-6-25-3/h16-17H,4-15,22H2,1-3H3 3,4,5-Tris[2-(2-methoxyethoxy)ethoxy]aniline COCCOCCOC1=CC(=CC(=C1OCCOCCOC)OCCOCCOC)N 0.300 118873762 PUBCHEM:(118873762) 2 448.252 792 13.195 731134720330462776 731117995413115842 10632 +1 1 0.094 0.094 -368.629 1.000 0.998 46.591 C40H50N2O8 [M + H]+ C40H51N2O8+ OPKHHGVAAAFDNU InChI=1S/C40H50N2O8/c43-39-13-11-37(49-31-33-7-3-1-4-8-33)27-35(39)29-41-15-19-45-23-25-47-21-17-42(18-22-48-26-24-46-20-16-41)30-36-28-38(12-14-40(36)44)50-32-34-9-5-2-6-10-34/h1-14,27-28,43-44H,15-26,29-32H2 2,2'-[(1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane-7,16-diyl)bismethylene]bis[4-(benzyloxy)phenol] C1COCCOCCN(CCOCCOCCN1CC2=C(C=CC(=C2)OCC3=CC=CC=C3)O)CC4=C(C=CC(=C4)OCC5=CC=CC=C5)O 4.700 15447862 PUBCHEM:(15447862) 2 687.365 792 13.195 731134948769037390 731117995455058886 10633 +1 1 0.440 0.440 -96.569 1.000 1.000 200.880 C18H27NO [M + H]+ C18H28NO+ JMJYEEGIQCTDMB InChI=1S/C18H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h3-4,6-7,10-12,15H,2,5,8-9,13-14,16-17H2,1H3 Tetradeca-2E,4E,8Z,11Z-Tetraenoic Acid Pyrrolidide CCC=CCC=CCCC=CC=CC(=O)N1CCCC1 4.300 162999634 COCONUT:(CNP0273292);SUPERNATURAL:(SN0169381);PUBCHEM:(162999634);LOTUS:(Q105131485 Q105131484) 271581186 274.217 792 13.195 731134734612068036 731117995530556362 10634 +1 1 0.188 0.188 -184.969 1.000 1.000 108.209 C26H45NO2 [M + H]+ C26H46NO2+ MBLCUDSVOSTWBG InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22-20-24-18-19-25(28)26(29)23-24/h9-10,18-19,23,27-29H,2-8,11-17,20-22H2,1H3 N-oleyldopamine CCCCCCCCC=CCCCCCCCCNCCC1=CC(=C(C=C1)O)O 8.900 129774000 PUBCHEM:(129774000) 2 404.353 792 13.203 731134721299347010 731117995572499406 10635 +1 1 0.045 0.076 -66.553 1.000 1.000 129.256 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 792 13.204 731134948894866521 731117995647996882 10636 +1 1 0.166 0.166 -368.825 1.000 1.000 87.637 C32H40N2O4 [M + H]+ C32H41N2O4+ HNZFVHXWPXLMKY InChI=1S/C32H40N2O4/c1-5-33(6-2)18-10-20-37-31(35)23-14-15-24-27-16-17-28(32(36)38-21-11-19-34(7-3)8-4)25-12-9-13-26(30(25)27)29(24)22-23/h9,12-17,22H,5-8,10-11,18-21H2,1-4H3 Bis[3-(diethylamino)propyl] fluoranthene-3,8-dicarboxylate CCN(CC)CCCOC(=O)C1=CC2=C(C=C1)C3=C4C2=CC=CC4=C(C=C3)C(=O)OCCCN(CC)CC 6.500 125112 MESH:(125112);PUBCHEM:(125112);DSSTox:(DTXSID30980967);PUBMED:(null) 137438953542 517.307 792 13.205 731134776211175482 731117995694134230 10637 +1 1 0.392 0.392 -187.911 1.000 1.000 226.373 C22H35NO2 [M + H]+ C22H36NO2+ HCBYYVTYBQVKDL InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h10-19,24H,2-9,20-21H2,1H3,(H,23,25) N-eicosapentaenoylethanolamine CCCCCCCCCC=CC=CC=CC=CC=CC(=O)NCCO 6.500 87172187;53869460;21158628 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0260372);BloodExposome:(53869460);PUBCHEM:(87172187 53869460 21158628);PUBMED:(null) 20971594 346.274 792 13.207 731134725262964305 731117995736077274 10638 +1 1 0.056 0.056 -195.433 0.997 0.995 42.907 C14H8N4O2 [M + K]+ C14H8KN4O2+ ZDNIGMUAJWUOPM InChI=1S/C14H8N4O2/c1-5-17-13(9-3-7-19-11(1)9)16-18-6-2-12-10(4-8-20-12)14(18)15-17/h1-8H C1=CN2C(=NN3C=CC4=C(C3=N2)C=CO4)C5=C1OC=C5 2.300 2751852 COCONUT:(CNP0477354);PUBCHEM:(2751852) 2097154 303.028 792 13.208 731134759811446720 731117995811574754 10640 +1 1 0.504 0.669 -133.573 1.000 1.000 69.054 C22H31NO3 [M + Na]+ C22H31NNaO3+ DOGZABSTLUIXJO InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24) Piperchabamide D CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 5.817 16041827;73224847 COCONUT:(CNP0135803);SUPERNATURAL:(SN0071013);PUBCHEM:(16041827 73224847);LOTUS:(Q104985984 Q104985983);PUBMED:(null) 271581250 380.221 793 13.209 731134729046226551 731117995849323494 10641 +1 1 0.960 0.960 -128.263 1.000 1.000 106.723 C22H33NO3 [M + H]+ C22H34NO3+ MAWWJXXGJOKEBO InChI=1S/C22H33NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9,11,13-15,18H,3-8,10,12,16-17H2,1-2H3,(H,23,24) 11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undec-10-enamide CC(C)CNC(=O)CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.300 162870583 COCONUT:(CNP0135065);SUPERNATURAL:(SN0220678);PUBCHEM:(162870583);LOTUS:(Q110193675) 271581186 360.254 793 13.210 731134729260136077 731117995891266538 10642 +1 1 0.020 0.020 -222.809 1.000 1.000 122.510 C37H40N2O6 [M + H]+ C37H41N2O6+ IIQSJHUEZBTSAT InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 Limacine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 6.100 163130208;163130209;163130210;5317313;5458555;7656034;73481;100257;321937;11902300;11911288 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208359 CNP0445387 CNP0449732);HMDB:(HMDB0242612);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(100257 5458555 73481 321937 7656034);CHEBI:(132893);SUPERNATURAL:(SN0146669);MESH:(73481 100257 321937 5458555 7656034);PUBCHEM:(163130208 163130209 163130210 5317313 5458555 7656034 73481 100257 321937 11902300 11911288);DSSTox:(DTXSID40893498 DTXSID90955479);LOTUS:(Q72478063 Q15410976 Q104402141 Q104403741 Q104390670);PUBMED:(null);KNAPSACK:(IIQSJHUEZBTSAT-UHFFFAOYSA-N) 137798615166 609.297 793 13.213 731135036396437276 731117995970958322 10644 +1 1 0.134 0.134 -261.739 1.000 1.000 154.792 C34H42N2O4 [M + H]+ C34H43N2O4+ URSYZWWVQGHFOC InChI=1S/C34H42N2O4/c37-30-14-12-28(24-26(30)10-16-32(39)35-20-6-2-7-21-35)34(18-4-1-5-19-34)29-13-15-31(38)27(25-29)11-17-33(40)36-22-8-3-9-23-36/h10-17,24-25,37-38H,1-9,18-23H2 (E)-3-[2-hydroxy-5-[1-[4-hydroxy-3-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]cyclohexyl]phenyl]-1-piperidin-1-ylprop-2-en-1-one C1CCC(CC1)(C2=CC(=C(C=C2)O)C=CC(=O)N3CCCCC3)C4=CC(=C(C=C4)O)C=CC(=O)N5CCCCC5 6.900 77834488;70370155 PUBCHEM:(77834488 70370155) 2 543.323 793 13.213 731134785530919034 731117996017095670 10645 +1 1 0.544 0.544 -198.676 1.000 1.000 90.941 C15H17NO4 [M + H]+ C15H18NO4+ XFNSDBMHJRIHTB InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3 N-[3-(6'-Methoxy-3'4'-Methy-Lenedioxyphenyl)-2(Z)-Propenoyl]Pyrrolidine COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2 2.100 162908861;92020008 COCONUT:(CNP0177542);SUPERNATURAL:(SN0428799);PUBCHEM:(162908861 92020008);LOTUS:(Q105327131 Q104200936 Q105327129) 271581186 276.124 793 13.214 731134738244335318 731117996054844410 10646 +1 1 0.758 0.856 -66.979 1.000 1.000 95.610 C22H31NO3 [M + H]+ C22H32NO3+ DOGZABSTLUIXJO InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24) Piperchabamide D CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 5.817 16041827;73224847 COCONUT:(CNP0135803);SUPERNATURAL:(SN0071013);PUBCHEM:(16041827 73224847);LOTUS:(Q104985984 Q104985983);PUBMED:(null) 271581250 358.238 793 13.216 731134739267745505 731117996096787454 10647 +1 1 0.204 0.204 -378.860 1.000 0.987 43.429 C28H31NO6 [M + H]+ C28H32NO6+ AHTQDECRPMPTOZ InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3 N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC 4.700 3137717;1853672;1853673 COCONUT:(CNP0342818);SUPERNATURAL:(SN0006018);PUBCHEM:(3137717 1853672 1853673) 3145730 478.223 793 13.219 731134956788546703 731117996138730498 10648 +1 1 0.044 0.044 -1166.604 1.000 0.999 169.730 C46H58N2O6 [M + H]+ C46H59N2O6+ HZCYLCAFDOFJTQ InChI=1S/C46H58N2O6/c1-4-5-7-14-34-39(50)23-35(30-18-19-38(49)42(22-30)54-3)29(20-28-11-8-6-9-12-28)16-17-31-27-48-43-15-10-13-33-21-32(26-47-2)36-24-40(51)41(52)25-37(36)46(33,43)44(31)45(34)53/h6,8-9,11-12,18-19,22,24-25,29,31-35,43-45,47-49,51-53H,4-5,7,10,13-15,20-21,23,26-27H2,1-3H3 20-benzyl-4,5,25-trihydroxy-21-(4-hydroxy-3-methoxyphenyl)-8-[(methylamino)methyl]-24-pentyl-15-azapentacyclo[12.12.0.0¹,¹⁰.0²,⁷.0¹⁷,²⁶]hexacosa-2(7),3,5-trien-18-yn-23-one CCCCCC1C(C2C(CNC3C24C(CCC3)CC(C5=CC(=C(C=C45)O)O)CNC)C#CC(C(CC1=O)C6=CC(=C(C=C6)O)OC)CC7=CC=CC=C7)O 7.300 163098279;163098280 COCONUT:(CNP0419368);SUPERNATURAL:(SN0139408);PUBCHEM:(163098279 163098280) 3145730 735.437 793 13.219 731134746486142774 731117996176479238 10649 +1 1 0.566 0.733 -138.536 1.000 1.000 223.335 C22H37NO2 [M + H]+ C22H38NO2+ LGEQQWMQCRIYKG InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25) Anandamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO 5.400 124586195;124586196;102602081;53394057;53394404;87622240;87304147;5281969;5353408;154481757;129661216;129847455;129848753;137699489;136212607;92266980;25141437;90885917;153694819;11068072;2185;91385809;122196579;44256596;44421510;24762159 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0004080 HMDB0247676);BloodExposome:(5281969 2185);LIPIDMAPS:(LMFA08040001 LMFA08040044 LMFA08040056);SUPERNATURAL:(SN0204609);MESH:(5281969);PUBCHEM:(124586195 124586196 102602081 53394057 53394404 87622240 87304147 5281969 5353408 154481757 129661216 129847455 129848753 137699489 136212607 92266980 25141437 90885917 153694819 11068072 2185 91385809 122196579 44256596 44421510 24762159);COCONUT:(CNP0226272);NORMAN:(NS00015003);METACYC:(CPD-7598);CHEBI:(2700 178530 107655);KEGG:(C11695);DSSTox:(DTXSID00693996 DTXSID301017453);LOTUS:(Q27185978 Q410228);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139912808814 348.290 793 13.220 731134737824904907 731117996218422282 10650 +1 1 0.059 0.059 -418.357 1.000 1.000 63.759 C30H50N2O3 [M + H]+ C30H51N2O3+ IHSGDUHUXOPCHC InChI=1S/C30H51N2O3/c1-4-13-32(14-5-6-15-32)26-19-24-22-8-7-21-18-27(33)25(31-11-16-35-17-12-31)20-30(21,3)23(22)9-10-29(24,2)28(26)34/h4,21-28,33-34H,1,5-20H2,2-3H3/q+1 Desacetylrocuronium CC12CCC3C(C1CC(C2O)[N+]4(CCCC4)CC=C)CCC5C3(CC(C(C5)O)N6CCOCC6)C 4.500 67897834;67897839;53463182;129627152;129076603;182557;133688022 BloodExposome:(182557);CHEBI:(172093);PUBCHEM:(67897834 67897839 53463182 129627152 129076603 182557 133688022);DSSTox:(DTXSID20922932) 137443147810 487.390 793 13.221 731134747278866252 731117996302308366 10651 +1 2 0.096 0.096 -325.897 0.439 0.702 66.634 C38H36N4O7 [M + K]+ C38H36KN4O7+ SMPHDCTYOATSIC InChI=1S/C38H36N4O7/c1-22(2)33(41-38(47)48-21-32-28-12-6-4-10-26(28)27-11-5-7-13-29(27)32)35(44)39-23(3)34(43)40-25-18-16-24(17-19-25)20-49-42-36(45)30-14-8-9-15-31(30)37(42)46/h4-19,22-23,32-33H,20-21H2,1-3H3,(H,39,44)(H,40,43)(H,41,47) 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(1,3-dioxoisoindol-2-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate CC(C)C(C(=O)NC(C)C(=O)NC1=CC=C(C=C1)CON2C(=O)C3=CC=CC=C3C2=O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46 5.600 118018571 PUBCHEM:(118018571) 2 699.222 793 13.225 731135771569853145 731117996344251410 10653 +1 1 0.536 0.536 -122.562 1.000 1.000 123.842 C36H40N2O6 [M + H]+ C36H41N2O6+ QFSZYBIYCZLMMS InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2 Pipercyclobutanamide B C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 5.600 15508395;162927966;162927967;131751972 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0197790);HMDB:(HMDB0036361);CHEBI:(191772);SUPERNATURAL:(SN0304174);MESH:(15508395);FooDB:(FDB015236);PUBCHEM:(15508395 162927966 162927967 131751972);LOTUS:(Q105219749);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783854 597.297 794 13.228 731134827020974439 731117996394583062 10654 +1 6 0.021 0.040 -277.137 0.018 0.025 4.408 C36H40N2O6 [M + K]+ C36H40KN2O6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 635.252 794 13.230 731134743764039453 731117996432331802 10655 +1 1 0.102 0.144 -262.886 1.000 0.999 58.584 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.279 794 13.232 731134746712635201 731117996478469150 10656 +1 1 0.101 0.101 -370.081 1.000 1.000 37.459 C25H33NO4 [M + H]+ C25H34NO4+ WQWRBKFAJXADRV InChI=1S/C25H33NO4/c1-17-7-5-8-18(2)21(17)11-12-25(4)26(13-6-14-30-25)24(29)15-19(3)22-10-9-20(27)16-23(22)28/h9-10,15-16,27-28H,1,5-8,11-14H2,2-4H3 3-(2,4-dihydroxyphenyl)-1-{2-methyl-2-[2-(2-methyl-6-methylidenecyclohex-1-en-1-yl)ethyl]-1,3-oxazinan-3-yl}but-2-en-1-one CC1=C(C(=C)CCC1)CCC2(N(CCCO2)C(=O)C=C(C)C3=C(C=C(C=C3)O)O)C 4.200 163057806;89041556 COCONUT:(CNP0344771);SUPERNATURAL:(SN0417559);PUBCHEM:(163057806 89041556) 3145730 412.249 794 13.235 731134747626993496 731117996562355238 10658 +1 1 0.743 0.806 -51.666 1.000 0.996 173.030 C22H29NO3 [M + H]+ C22H30NO3+ ITXVWRWWWSDXOY InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h3-4,6,8,10,12-15,18H,5,7,9,11,16-17H2,1-2H3,(H,23,24) 11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,6-trienamide CC(C)CNC(=O)C=CC=CC=CCCCCC1=CC2=C(C=C1)OCO2 5.700 124875718;156602864 COCONUT:(CNP0210769);SUPERNATURAL:(SN0155235);PUBCHEM:(124875718 156602864) 3145730 356.222 794 13.238 731134791570716807 731117996608492586 10659 +1 1 0.014 0.014 -371.551 0.969 0.944 14.721 C22H29NO3 [M + K]+ C22H29KNO3+ RASGLRQARDJDSK InChI=1S/C22H29NO3/c1-4-20(17-23(5-2)6-3)26-21(24)22(25,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20,25H,4-6,17H2,1-3H3 1-((Diethylamino)methyl)propyl benzilate CCC(CN(CC)CC)OC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O 4.400 203997 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(203997);DSSTox:(DTXSID20935244) 137506062338 394.179 794 13.238 731134793110026386 731117996683990066 10661 +1 1 0.046 0.046 -364.401 1.000 1.000 44.242 C25H33NO4 [M + Na]+ C25H33NNaO4+ MZYNZVUABMJMFE InChI=1S/C25H33NO4/c1-4-5-6-20-10-11-21(30-20)9-7-18-8-12-23(27)25(13-18)29-16-24(28)22-14-19(15-26-22)17(2)3/h8,10-15,17,20,24,27-28H,4-7,9,16H2,1-3H3 CCCCC1[CH-]C=C(O1)CCC2=CC(=C(C=C2)O)OCC([C+]3C=C(C=N3)C(C)C)O 4.700 163150059;163150061 COCONUT:(CNP0457837);PUBCHEM:(163150059 163150061) 2097154 434.231 794 13.238 731134777146505286 731117996763681850 10663 +1 1 0.020 0.020 -448.142 1.000 1.000 163.274 C24H36N2O3 [M + H]+ C24H37N2O3+ HWJWLFOLFFYFBT InChI=1S/C24H36N2O3/c1-28-14-5-13-26(18-21-6-4-12-25-11-3-2-7-22(21)25)24(27)17-19-8-9-23-20(16-19)10-15-29-23/h8-9,16,21-22H,2-7,10-15,17-18H2,1H3 2-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-methoxypropyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]acetamide COCCCN(CC1CCCN2C1CCCC2)C(=O)CC3=CC4=C(C=C3)OCC4 3.200 163092003;122169748 COCONUT:(CNP0411375);SUPERNATURAL:(SN0137334);PUBCHEM:(163092003 122169748) 3145730 401.281 794 13.242 731134780267067480 731117996801430590 10664 +1 1 0.025 0.025 -331.659 1.000 1.000 123.756 C30H42N2O2 [M + H]+ C30H43N2O2+ ULYAQFDBACQQGC InChI=1S/C30H42N2O2/c1-5-9-13-21(7-3)19-31-25-17-18-26(32-20-22(8-4)14-10-6-2)28-27(25)29(33)23-15-11-12-16-24(23)30(28)34/h11-12,15-18,21-22,31-32H,5-10,13-14,19-20H2,1-4H3 1-[[(2S)-2-ethylhexyl]amino]-4-[[(2R)-2-ethylhexyl]amino]anthracene-9,10-dione CCCCC(CC)CNC1=C2C(=C(C=C1)NCC(CC)CCCC)C(=O)C3=CC=CC=C3C2=O 10.200 92855796;92855797;92855798;188423 NORMAN:(NS00019805);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(92855796 92855797 92855798 188423);DSSTox:(DTXSID2051974) 137506324482 463.333 795 13.244 731134824567306566 731117996843373634 10665 +1 1 0.291 0.291 -107.340 1.000 1.000 115.941 C18H24O3 [M + H]+ C18H25O3+ SXOCWLUWTFGULD InChI=1S/C18H24O3/c1-12(2)6-5-7-13(3)8-9-15-17(20)10-14(4)16(11-19)18(15)21/h6,8,10-11,20-21H,5,7,9H2,1-4H3 3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde CC1=CC(=C(C(=C1C=O)O)CC=C(C)CCC=C(C)C)O 5.400 87428975;146369979;71440594 COCONUT:(CNP0383028);TeroMol:(TKC027613);SUPERNATURAL:(SN0358000);PUBCHEM:(87428975 146369979 71440594);LOTUS:(Q105263233 Q105263232);PUBMED:(null) 279969858 289.180 795 13.246 731134827721423221 731117996923065418 10667 +1 1 0.090 0.090 -187.123 1.000 1.000 236.657 C19H24O3 [M + H]+ C19H25O3+ QNSRZGLDNYHDKG InChI=1S/C19H24O3/c1-13(2)5-7-15-11-17(20)12-16(8-6-14(3)4)18(15)9-10-19(21)22/h5-6,9-12,20H,7-8H2,1-4H3,(H,21,22) 3-[4-hydroxy-2,6-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid CC(=CCC1=CC(=CC(=C1C=CC(=O)O)CC=C(C)C)O)C 5.400 162967528 COCONUT:(CNP0238968);SUPERNATURAL:(SN0310400);PUBCHEM:(162967528);LOTUS:(Q105224643 Q105224642) 271581186 301.181 795 13.251 731134784104855662 731117996965008462 10668 +1 1 0.922 0.922 -181.626 1.000 1.000 144.521 C29H42N2O4 [M + H]+ C29H43N2O4+ VKHVHOSTRKKSBV InChI=1S/C29H42N2O4/c1-4-5-7-10-21-11-13-23(28(32)30-18-20(2)3)27(29(33)31-15-8-6-9-16-31)26(21)22-12-14-24-25(17-22)35-19-34-24/h11-14,17,20-21,23,26-27H,4-10,15-16,18-19H2,1-3H3,(H,30,32) 5-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-ene-1-carboxamide CCCCCC1C=CC(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C(=O)NCC(C)C 6.100 11397528;72831237 COCONUT:(CNP0106236);SUPERNATURAL:(SN0392599);PUBCHEM:(11397528 72831237);LOTUS:(Q105287757 Q105287758) 271581186 483.322 795 13.252 731134860906756708 731117997027923026 10669 +1 1 0.706 0.752 -31.494 1.000 1.000 59.237 C16H22O4 [M + H]+ C16H23O4+ DOIRQSBPFJWKBE InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 Dibutyl Phthalate CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC 4.273 102601147;16213410;3026;171810;141479279 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033244);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(3026);SUPERNATURAL:(SN0071063 SN0071064);HSDB:(84-74-2);MESH:(3026);FooDB:(FDB011261);PUBCHEM:(102601147 16213410 3026 171810 141479279);GNPS:(CCMSLIB00003138727 CCMSLIB00000579910 CCMSLIB00003134931);COCONUT:(CNP0105770);NORMAN:(NS00010095);METACYC:(CPD-25697);CHEBI:(34687);KEGG:(C14214);DSSTox:(DTXSID101334364 DTXSID2021781 DTXSID20985461 DTXSID70583931);LOTUS:(Q415612);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138369309550 279.160 795 13.255 731134751485753202 731117997065671766 10670 +1 1 0.998 0.998 -11.443 1.000 1.000 204.864 C23H29NO3 [M + H]+ C23H30NO3+ BADLEYLQAILHPV InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2 Piperundecalidine C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.400 75029709;44453654 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208218);HMDB:(HMDB0030240);CHEBI:(174896);SUPERNATURAL:(SN0020039);PUBCHEM:(75029709 44453654);DSSTox:(DTXSID901316231);LOTUS:(Q104922109 Q76613818);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760866410 368.223 795 13.256 731134835392805333 731117997166335066 10671 +1 1 0.055 0.077 -375.534 1.000 0.017 59.354 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ YDOTUXAWKBPQJW InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38) Alpha-Ergocryptine CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O 2.700 124541932;6602163;6604259;6604677;6852403;5317166;129635148;7067460;7067461;7067462;7067463;7067464;7067465;7067466;7067467;7148724;138969770;10875520;99049;134551;164640;441288;12309767;12309768;12309771;11885591;54502730;71316400 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0248211);MiMeDB:(MMDBc0005128);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6852403 54502730 134551 12309767 99049);SUPERNATURAL:(SN0447463);MESH:(134551 12309767);PUBCHEM:(124541932 6602163 6604259 6604677 6852403 5317166 129635148 7067460 7067461 7067462 7067463 7067464 7067465 7067466 7067467 7148724 138969770 10875520 99049 134551 164640 441288 12309767 12309768 12309771 11885591 54502730 71316400);GNPS:(CCMSLIB00003136974);COCONUT:(CNP0200787);NORMAN:(NS00014991 NS00080398);CHEBI:(95175 10276);KEGG:(C07545);DSSTox:(DTXSID00891859 DTXSID70893244);LOTUS:(Q104201595 Q27271391 Q5385811);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YDOTUXAWKBPQJW-UHFFFAOYSA-N) 138906177918 598.300 796 13.259 731134766031599611 731117997287969890 10674 +1 1 0.799 0.799 -103.348 1.000 1.000 302.578 C17H24O3 [M + H]+ C17H25O3+ JATCNILBQFTWFJ InChI=1S/C17H24O3/c1-5-19-17-10-16(4)8-6-7-11(2)13(16)9-14(17)12(3)15(18)20-17/h13H,2,5-10H2,1,3-4H3 CCOC12CC3(CCCC(=C)C3CC1=C(C(=O)O2)C)C 3.809 SUPERNATURAL:(SN0160425) 1048576 277.180 796 13.259 731134872625642102 731117997212472414 10673 +1 1 0.064 0.064 -559.922 1.000 0.999 119.344 C38H47N3O6 [M + H]+ C38H48N3O6+ ARSNRURQHQHQLH InChI=1S/C38H47N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7-8,10,12-15,18,20,23,25-26,34,36,40-42,45-46H,2-3,5-6,9,11,16-17,19,21-22,39H2,1H3 COC1=CC(=CC(=C1O)C2C3=CCNC(=C3C=CC2(CC4=CC=CN4)CO)N)CCC(=O)C(C(=O)CC5CC6CCCCC6C=C5)O 4.400 163118519;163118520 COCONUT:(CNP0438084);SUPERNATURAL:(SN0013589);PUBCHEM:(163118519 163118520) 3145730 642.355 796 13.260 731134898252839635 731117997329912934 10676 +1 1 0.033 0.033 -1042.416 0.999 0.937 115.078 C46H60N2O6 [M + H]+ C46H61N2O6+ KSULHIURFPUFSZ InChI=1S/C46H60N2O6/c1-29-12-5-6-25-54-40-21-10-17-33-28-46(43(52)42(33)36(40)19-8-15-30(2)14-7-13-29)38(20-11-24-49)34(22-23-45(46,4)53)31(3)39(50)26-32-16-9-18-35-37(32)27-41(51)48-44(35)47/h8-9,13,15-16,18-19,33,38,40,42-44,49,52-53H,2,7,10-12,14,17,20-28,47H2,1,3-4H3,(H,48,51) 1-amino-5-{3-[1,2'-dihydroxy-6'-(3-hydroxypropyl)-2',12-dimethyl-16-methylidene-9,10-didehydro-3,3a,4,5,6,6a,8,11,14,15,16,19b-dodecahydro-1H-spiro[azuleno[5,4-b]oxacyclopentadecane-2,1'-cyclohexan]-5'-ylidene]-2-oxobutyl}-1,2,3,4-tetrahydroisoquinolin-3-one CC1=CCCC(=C)C=CC=C2C(CCCC3C2C(C4(C3)C(C(=C(C)C(=O)CC5=C6CC(=O)NC(C6=CC=C5)N)CCC4(C)O)CCCO)O)OCC#CC1 3.800 163041239;163041240 COCONUT:(CNP0322219);SUPERNATURAL:(SN0194475);PUBCHEM:(163041239 163041240) 3145730 737.453 796 13.263 731134793693034653 731117997367661674 10677 +1 1 0.031 0.031 -353.587 1.000 1.000 19.818 C23H29NO3 [M + Na]+ C23H29NNaO3+ RBGMATRRSDDANL InChI=1S/C23H30NO3/c1-4-14-24(3,15-5-2)16-17-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,22H,4-5,14-17H2,1-3H3/q+1 N-Methyl-N-propyl-N-[2-[(9H-xanthene-9-ylcarbonyl)oxy]ethyl]-1-propaneaminium CCC[N+](C)(CCC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13 4.496 3013908 NORMAN:(NS00043320);PUBCHEM:(3013908);DSSTox:(DTXSID00205356) 137439215618 390.205 796 13.263 731134767159867396 731117997405410414 10678 +1 1 0.588 0.836 -58.930 1.000 1.000 64.728 C15H31NO [M + H]+ C15H32NO+ QUBGMQIUQXZHBL InChI=1S/C15H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16-2/h3-14H2,1-2H3,(H,16,17) N-Methyl tetradecanamide CCCCCCCCCCCCCC(=O)NC 5.128 139024 NORMAN:(NS00103365);PUBCHEM:(139024);DSSTox:(DTXSID20225374) 137439215618 242.248 796 13.264 731134793915332776 731117997447353458 10679 +1 1 0.029 0.029 -457.807 1.000 1.000 111.898 C32H38N2O4 [M + H]+ C32H39N2O4+ ISYAJDFASPMBOB InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37) (2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid CCCOC1=C(C=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)N4CCCCC4 6.300 56929502 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(56929502);PUBMED:(null) 16777282 515.291 796 13.265 731134816665237774 731117997556405366 10680 +1 1 0.259 0.259 -277.741 1.000 1.000 74.316 C31H44N2O4 [M + H]+ C31H45N2O4+ IQEDQEFKHVXVLW InChI=1S/C31H44N2O4/c1-4-5-6-7-9-12-25-26(31(35)33-17-10-8-11-18-33)15-14-24(29(25)30(34)32-20-22(2)3)23-13-16-27-28(19-23)37-21-36-27/h9,12-16,19,22,24-26,29H,4-8,10-11,17-18,20-21H2,1-3H3,(H,32,34) 2-(2H-1,3-benzodioxol-5-yl)-6-(hept-1-en-1-yl)-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide CCCCCC=CC1C(C=CC(C1C(=O)NCC(C)C)C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4 6.500 163021957;11272161;72778320 COCONUT:(CNP0298675);SUPERNATURAL:(SN0152311);PUBCHEM:(163021957 11272161 72778320);LOTUS:(Q105117748 Q105117749) 271581186 509.338 796 13.267 731134915407543082 731117997598348410 10683 +1 1 0.042 0.042 -600.091 1.000 1.000 129.915 C31H41NO5 [M + H]+ C31H42NO5+ WWRGSXNVSSJVGN InChI=1S/C31H41NO5/c1-19-11-10-14-24-28(34)21(3)20(2)27-25(17-23-12-8-7-9-13-23)32-29(35)31(24,27)26(37-22(4)33)15-16-30(5,18-19)36-6/h7-10,12-16,19-20,24-28,34H,3,11,17-18H2,1-2,4-6H3,(H,32,35) CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1)(C)OC)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O 4.631 LIPIDMAPS:(LMPK11000009) 2147483648 508.306 796 13.270 731135059070844825 731117997636097150 10684 +1 1 0.075 0.075 -427.213 1.000 0.999 58.714 C33H31NO6 [M + H]+ C33H32NO6+ YNZPZSLIJWSDSO InChI=1S/C33H31NO6/c1-2-3-19-38-26-17-13-25(14-18-26)31(35)29-30(34(33(37)32(29)36)21-28-10-7-20-39-28)24-11-15-27(16-12-24)40-22-23-8-5-4-6-9-23/h4-18,20,30,35H,2-3,19,21-22H2,1H3 (5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC=C(C=C4)OCC5=CC=CC=C5)O 6.200 16429110;5825349;3434986;98128753;98128754 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429110 5825349 3434986 98128753 98128754) 67108866 538.223 796 13.271 731134822029752612 731117997678040194 10685 +1 1 0.152 0.177 -116.493 1.000 0.500 225.648 C15H24O2 [M + H]+ C15H25O2+ YXZJYDYPBCUCJX InChI=1S/C15H24O2/c1-9-5-6-11(15(3,4)17)7-13-10(2)14(16)8-12(9)13/h9,11-12,17H,5-8H2,1-4H3 Hydroxycolorenone CC1CCC(CC2=C(C(=O)CC12)C)C(C)(C)O 2.200 14610252;163013980;11160719;11447720;10823747 COCONUT:(CNP0289467);TeroMol:(TKC037651 TKC077225);SUPERNATURAL:(SN0463299);PUBCHEM:(14610252 163013980 11160719 11447720 10823747);LOTUS:(Q105368322 Q105368326);KNAPSACK:(YXZJYDYPBCUCJX-UHFFFAOYSA-N) 279969810 237.185 796 13.273 731134823158020410 731117997715788934 10686 +1 1 0.153 0.153 -73.481 1.000 1.000 176.872 C15H24O [M - H2O + H]+ C15H23+ VMTKSTKUXUTCLL InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,16H,7-11H2,2-5H3 CC1=C(C(CCC1)(C)C)CCC(C)(C#C)O 3.100 1551451;1755742;223682 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247843);BloodExposome:(1551451);PUBCHEM:(1551451 1755742 223682);DSSTox:(DTXSID20279175);PUBMED:(null) 137459925066 203.180 796 13.274 731135059997786020 731117997757731978 10687 +1 1 0.031 0.031 -148.279 0.989 0.958 43.057 C18H18O3 [M + H]+ C18H19O3+ SHMXXVPNYYAZSZ InChI=1S/C18H18O3/c1-2-17(13-3-7-15(20)8-4-13)18(11-12-19)14-5-9-16(21)10-6-14/h2-11,19-21H,12H2,1H3 4-[6-Hydroxy-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol CC=C(C1=CC=C(C=C1)O)C(=CCO)C2=CC=C(C=C2)O 4.100 6440280;6441898;153326 MESH:(6441898);PUBCHEM:(6440280 6441898 153326);PUBMED:(null) 70 283.133 797 13.275 731134919975140182 731117997808063630 10688 +1 1 0.185 0.185 -91.597 1.000 1.000 268.394 C15H24O2 [M - H2O + H]+ C15H23O+ PSJVMHPTSMKIJY InChI=1S/C15H24O2/c1-10-4-5-14-13(10)8-12(11(2)9-16)6-7-15(14,3)17/h4,12-14,16-17H,2,5-9H2,1,3H3 Libocedrine C CC1=CCC2C1CC(CCC2(C)O)C(=C)CO 2.200 74071281;23626330 COCONUT:(CNP0134757);TeroMol:(TKC035306);SUPERNATURAL:(SN0293945);PUBCHEM:(74071281 23626330);LOTUS:(Q105214218) 279969794 219.175 797 13.277 731134772595685407 731117997845812370 10689 +1 1 0.051 0.051 -382.185 1.000 1.000 136.654 C26H35NO5 [M + H]+ C26H36NO5+ ZCLZAVPBOXEMNB InChI=1S/C26H35NO5/c1-24(2,3)27-21-20(23(29)32-26(7,8)9)19(22(28)31-25(4,5)6)18(30-21)16-15-17-13-11-10-12-14-17/h10-16,27H,1-9H3 Ditert-butyl 2-(tert-butylamino)-5-(2-phenylethenyl)furan-3,4-dicarboxylate CC(C)(C)NC1=C(C(=C(O1)C=CC2=CC=CC=C2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 6.800 101549681;123351868 BloodExposome:(123351868);PUBCHEM:(101549681 123351868);PUBMED:(null) 4194370 442.260 797 13.277 731134950207683675 731117997891949718 10690 +1 1 0.013 0.013 -516.004 1.000 1.000 139.732 C26H39NO4 [M + H]+ C26H40NO4+ SDSAVVMPWSOONF InChI=1S/C26H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-25(23(2)28)26(30)31/h4-5,7-8,10-11,13-14,16-17,19-20,23,25,28H,3,6,9,12,15,18,21-22H2,1-2H3,(H,27,29)(H,30,31) N-Docosahexaenoyl Threonine CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C(C)O)C(=O)O 5.300 156963081 HMDB:(HMDB0242022);PUBCHEM:(156963081) 10 430.296 797 13.285 731134804820523230 731117998017778846 10693 +1 1 0.107 0.107 -231.709 1.000 1.000 21.174 C23H31NO3 [M + Na]+ C23H31NNaO3+ ZNJJGGVTHHJCRN InChI=1S/C23H31NO3/c1-2-3-4-5-6-7-8-12-19-26-21-17-15-20(16-18-21)24-23(25)27-22-13-10-9-11-14-22/h9-11,13-18H,2-8,12,19H2,1H3,(H,24,25) Phenyl 4-(decyloxy)phenylcarbamate CCCCCCCCCCOC1=CC=C(C=C1)NC(=O)OC2=CC=CC=C2 7.295 20872829 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(20872829);PUBMED:(null) 16777282 392.220 797 13.286 731134806586325226 731117998055527586 10694 +1 1 0.937 0.937 -118.409 1.000 1.000 175.074 C23H31NO3 [M + H]+ C23H32NO3+ CHOLQJRIMZGPNC InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2 Piperchabamide B C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 5.900 75029710;44453655 COCONUT:(CNP0248946);SUPERNATURAL:(SN0045952);PUBCHEM:(75029710 44453655);LOTUS:(Q104959086 Q104959087);PUBMED:(null) 271581250 370.238 797 13.288 731134777540769869 731117998101664934 10695 +1 1 0.059 0.075 -728.966 1.000 0.961 53.721 C41H52N2O9 [M + H]+ C41H53N2O9+ VWFVFHNESZVLJB InChI=1S/C41H52N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h11-12,14-15,17,19,21-22,26,29-30,35,40,45-46,49H,13,16,18H2,1-10H3 Saptomycin B CC=CCC(C)C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=C(C=C4C5CC(C(C(O5)C)O)N(C)C)C6CC(C(C(O6)C)O)(C)N(C)C)O 4.600 135018617;101656808;101656809;85143663;162866013;162866014;162866015;10439830;10485005;122232157 COCONUT:(CNP0129460);SUPERNATURAL:(SN0401787);MESH:(10485005 85143663 101656808);PUBCHEM:(135018617 101656808 101656809 85143663 162866013 162866014 162866015 10439830 10485005 122232157);LOTUS:(Q105298057);PUBMED;KNAPSACK:(VWFVFHNESZVLJB-UHFFFAOYSA-N) 271581270 717.375 797 13.290 731134798759753909 731117998147802282 10696 +1 1 0.395 0.475 -81.612 1.000 1.000 74.412 C23H46NO7P [M + H]+ C23H47NO7P+ PYVRVRFVLRNJLY InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28) 1-Oleoyl-Sn-Glycero-3-Phosphoethanolamine CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O 2.500 154573381;101048331;74413339;9547071;9547072;58177709;124390050;101926648;25200684;25244076;71571631;164387008;123672547 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0011506);MiMeDB:(MMDBc0000449 MMDBc0031537);BloodExposome:(58177709 9547071);LIPIDMAPS:(LMGP02050004);SUPERNATURAL:(SN0298831);FooDB:(FDB028222);PUBCHEM:(154573381 101048331 74413339 9547071 9547072 58177709 124390050 101926648 25200684 25244076 71571631 164387008 123672547);GNPS:(CCMSLIB00003093022 CCMSLIB00003113783 CCMSLIB00003137318 CCMSLIB00000579694 CCMSLIB00003101856 CCMSLIB00003108872 CCMSLIB00003139211);COCONUT:(CNP0346650);METACYC:(CPD-8355);PLANTCYC:(CPD-8355);CHEBI:(60287 75168 181143 74971);DSSTox:(DTXSID50873847 DTXSID60904131);LOTUS:(Q27127167 Q27145156);YMDB:(YMDB01207);PUBCHEMANNOTATIONDRUG:(null);LIPID:(LPE(18:1));PUBMED:(null) 145818327146 480.309 797 13.291 731134799627974848 731117998189745326 10697 +1 1 0.547 0.547 -191.935 1.000 1.000 125.737 C17H29NO [M + H]+ C17H30NO+ SXQKVUQFXDWGFG InChI=1S/C17H29NO/c1-3-18-17(19)13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15/h9,13,15-16H,3-8,10-12H2,1-2H3,(H,18,19) Propanamide, 2-(4-cyclohexyl-1-cyclohexen-1-yl)-N-ethyl- CCNC(=O)C(C)C1=CCC(CC1)C2CCCCC2 4.600 206764 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(206764);DSSTox:(DTXSID30951339) 137506062338 264.232 798 13.293 731134807177722100 731117998231688370 10698 +1 1 0.167 0.167 -373.371 1.000 0.990 264.973 C38H55N3O4 [M + H]+ C38H56N3O4+ QTTCTKVMQOZXHW InChI=1S/C38H55N3O4/c1-23(2)31-27(43)19-38(22-42)18-17-36(9)25(32(31)38)11-12-29-35(8)15-13-24(34(6,7)28(35)14-16-37(29,36)10)26-20-41(40-39-26)21-30(44)45-33(3,4)5/h13,20,22-23,25,28-29H,11-12,14-19,21H2,1-10H3 tert-butyl 2-[4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]triazol-1-yl]acetate CC(C)C1=C2C3CCC4C(C3(CCC2(CC1=O)C=O)C)(CCC5C4(CC=C(C5(C)C)C6=CN(N=N6)CC(=O)OC(C)(C)C)C)C 7.100 126536506 PUBCHEM:(126536506) 2 618.428 798 13.295 731134800181622978 731117998273631414 10699 +1 1 0.069 0.069 -215.323 1.000 1.000 123.173 C26H45NO2 [M + H]+ C26H46NO2+ XWKKMEKXAFHVNL InChI=1S/C26H45NO2/c1-2-3-4-5-8-14-19-25(28)20-15-9-6-7-10-16-21-26(29)27-23-22-24-17-12-11-13-18-24/h11-13,17-18,25,28H,2-10,14-16,19-23H2,1H3,(H,27,29) 10-hydroxy-N-(2-phenylethyl)octadecanamide CCCCCCCCC(CCCCCCCCC(=O)NCCC1=CC=CC=C1)O 8.000 162970330;162970331 COCONUT:(CNP0241846);SUPERNATURAL:(SN0441913);PUBCHEM:(162970330 162970331) 3145730 404.353 798 13.296 731134823975909698 731117998323963066 10700 +1 1 0.073 0.073 -427.394 1.000 1.000 44.212 C36H56N4O6 [M + H]+ C36H57N4O6+ ZBTQDQYPAQQCRA InChI=1S/C36H56N4O6/c1-10-14-26(12-3)17-28(36(43)44)38-29-21-46-34(25(29)8)30-15-13-16-40(30)27-18-31(45-20-27)33(23(6)11-2)39(9)32(41)19-37-35(42)24(7)22(4)5/h10,12,14,20-25,28,30-31,33-34,38H,1,3,11,13,15-19H2,2,4-9H3,(H,37,42)(H,43,44) (2S,4Z)-2-[[(2R,3S)-2-[(2S)-1-[2-[1-[[2-(2,3-dimethylbutanoylamino)acetyl]-methylamino]-2-methylbutyl]-2,3-dihydrofuran-4-yl]pyrrolidin-2-yl]-3-methyl-2,3-dihydrofuran-4-yl]amino]-4-ethenylhepta-4,6-dienoic acid CCC(C)C(C1CC(=CO1)N2CCCC2C3C(C(=CO3)NC(CC(=CC=C)C=C)C(=O)O)C)N(C)C(=O)CNC(=O)C(C)C(C)C 6.800 144591326 PUBCHEM:(144591326) 2 641.429 798 13.300 731134825867540828 731117998361711806 10701 +1 1 0.033 0.033 -458.281 1.000 1.000 155.804 C36H44N2O4 [M + H]+ C36H45N2O4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 569.338 798 13.300 731134834755271113 731117998403654850 10702 +1 1 0.492 0.492 -377.536 1.000 1.000 235.282 C28H39NO3 [M + H]+ C28H40NO3+ BLUHHIKWCCCMLQ InChI=1S/C28H39NO3/c1-3-4-5-6-7-10-18-25-19-14-13-16-24(2)17-15-21-27(31)23-26(30)20-11-8-9-12-22-28(32)29-25/h5-17,20,22,25-27,30-31H,3-4,18-19,21,23H2,1-2H3,(H,29,32) Jbir-150 CCCC=CC=CCC1CC=CC=C(C=CCC(CC(C=CC=CC=CC(=O)N1)O)O)C 6.200 162816232;162816233;139589500 COCONUT:(CNP0073546);SUPERNATURAL:(SN0029037);PUBCHEM:(162816232 162816233 139589500);LOTUS:(Q104938178 Q103816844) 271581186 438.301 798 13.302 731134808725420280 731117998445597894 10703 +1 1 0.196 0.268 -114.402 1.000 0.000 143.524 C11H10O4 [M + H]+ C11H11O4+ CHBBSMUTOCUVDW InChI=1S/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3 7,8-dimethoxy-2H-chromen-2-one COC1=C(C2=C(C=C1)C=CC(=O)O2)OC 1.900 142768 COCONUT:(CNP0290927);BloodExposome:(142768);SUPERNATURAL:(SN0045563);MESH:(142768);PUBCHEM:(142768);DSSTox:(DTXSID70179212);LOTUS:(Q72461386);PUBMED:(null) 137714729030 207.066 798 13.306 731134830519024018 731117998483346634 10704 +1 1 0.041 0.041 -639.644 1.000 1.000 53.634 C40H50N2O8 [M + H]+ C40H51N2O8+ JTQOOXGWUJYLPC InChI=1S/C40H50N2O8/c1-41-26-7-9-27-24(14-26)3-4-25(19-43)36(27)29-15-22(6-10-32(29)45)23-5-8-28-33(46)17-35(50-34(28)16-23)37-30(13-21-11-12-42-18-21)40(49-2)39(48)38(47)31(37)20-44/h4,6-7,9-12,15,18,23-24,26-28,33-36,41-48H,3,5,8,13-14,16-17,19-20H2,1-2H3 4-(4-hydroxy-7-{4-hydroxy-3-[2-(hydroxymethyl)-6-(methylamino)-1,4,4a,5,6,8a-hexahydronaphthalen-1-yl]phenyl}-octahydro-2H-1-benzopyran-2-yl)-3-(hydroxymethyl)-6-methoxy-5-[(1H-pyrrol-3-yl)methyl]benzene-1,2-diol CNC1CC2CC=C(C(C2C=C1)C3=C(C=CC(=C3)C4CCC5C(CC(OC5C4)C6=C(C(=C(C(=C6CO)O)O)OC)CC7=CNC=C7)O)O)CO 3.800 162836194;162836195 COCONUT:(CNP0097701);SUPERNATURAL:(SN0174919);PUBCHEM:(162836194 162836195) 3145730 687.365 799 13.309 731134821371246873 731117998521095374 10705 +1 1 0.073 0.073 -292.042 1.000 1.000 145.981 C25H36N2O3 [M + H]+ C25H37N2O3+ JUVYOVVFPUVYFW InChI=1S/C25H36N2O3/c1-4-5-6-7-8-9-20-30-23-13-10-22(11-14-23)12-15-24(28)26-16-18-27(19-17-26)25(29)21(2)3/h10-15H,2,4-9,16-20H2,1,3H3 2-methyl-1-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one CCCCCCCCOC1=CC=C(C=C1)C=CC(=O)N2CCN(CC2)C(=O)C(=C)C 5.400 156628356 PUBCHEM:(156628356) 2 413.281 799 13.309 731134889088285350 731117998563038418 10706 +1 1 0.251 0.251 -260.209 1.000 1.000 62.175 C25H39NO3 [M + H]+ C25H40NO3+ QQZJCNSHAVQKIC InChI=1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29) Myxalamid B CC(C)C=C(C)C(C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O 5.500 163072413;5282085;10318886;78382067 COCONUT:(CNP0368358);TeroMol:(TKC199685 TKC199687 TKC199686);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(31873);SUPERNATURAL:(SN0312856);KEGG:(C12159);MESH:(5282085);PUBCHEM:(163072413 5282085 10318886 78382067);DSSTox:(DTXSID201101936);LOTUS:(Q27114701 Q105226161);PUBMED:(null) 137786032486 402.301 799 13.312 731134873300925057 731117998600787158 10707 +1 1 0.031 0.031 -418.696 1.000 1.000 155.541 C34H42N2O4 [M + H]+ C34H43N2O4+ PRNTZDBJAWWXBB InChI=1S/C34H42N2O4/c1-3-5-8-26-34-15-11-21(24(30(34)32(38)40-26)17-20-12-16-36-27(35)18-20)22-9-10-23-25(39-31(37)28(23)29(22)34)19-33(4-2)13-6-7-14-33/h8,12,18-19,21-22,29,36H,3-7,9-11,13-17,35H2,1-2H3 CCCC=C1C23CCC(C4C2C5=C(CC4)C(=CC6(CCCC6)CC)OC5=O)C(=C3C(=O)O1)CC7=CCNC(=C7)N 6.500 163157515;163157516 COCONUT:(CNP0462466);SUPERNATURAL:(SN0293304);PUBCHEM:(163157515 163157516) 3145730 543.323 799 13.314 731134896470260424 731117998642730202 10708 +1 1 0.102 0.102 -290.529 1.000 1.000 26.525 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ SUUSHNJKHBMTFM InChI=1S/C34H42N2O4/c1-2-33(28-6-4-3-5-7-28)34(29-8-12-31(13-9-29)39-26-20-35-16-22-37-23-17-35)30-10-14-32(15-11-30)40-27-21-36-18-24-38-25-19-36/h3-15H,2,16-27H2,1H3 4-[2-[4-[1-[4-(2-Morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]morpholine CCC(=C(C1=CC=C(C=C1)OCCN2CCOCC2)C3=CC=C(C=C3)OCCN4CCOCC4)C5=CC=CC=C5 6.400 24753965 PUBCHEM:(24753965);PUBMED:(null) 66 565.305 799 13.315 731134828497369472 731117998684673246 10709 +1 1 0.434 0.434 -243.076 1.000 1.000 169.806 C24H29NO3 [M + H]+ C24H30NO3+ JHOJPPWDSHVWBL InChI=1S/C24H29NO3/c1-18-2-4-19(5-3-18)6-7-20-12-14-25(15-13-20)24(26)11-9-21-8-10-22-23(16-21)28-17-27-22/h2-5,8,10,16,20H,6-7,9,11-15,17H2,1H3 3-(1,3-Benzodioxol-5-yl)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one CC1=CC=C(C=C1)CCC2CCN(CC2)C(=O)CCC3=CC4=C(C=C3)OCO4 5.000 24567139 PUBCHEM:(24567139) 2 380.223 799 13.315 731134912614136596 731117998726616290 10710 +1 1 0.436 0.436 -92.515 1.000 1.000 238.593 C16H27NO [M + H]+ C16H28NO+ UAIYHWLHQSKQLW InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3 1-[(2E,4E)-2,4-Dodecadienoyl]Pyrrolidine CCCCCCCC=CC=CC(=O)N1CCCC1 4.800 85361471;10999431 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0115800);HMDB:(HMDB0038841);CHEBI:(70093);SUPERNATURAL:(SN0365030);FooDB:(FDB018276);PUBCHEM:(85361471 10999431);DSSTox:(DTXSID801244924);LOTUS:(Q27138431 Q105268838);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(UAIYHWLHQSKQLW-UHFFFAOYSA-N) 138297737338 250.217 799 13.321 731134926837021571 731117998902777070 10713 +1 1 -Infinity -Infinity -177.008 1.000 1.000 51.418 C13H28FNO2 [M + Na]+ C13H28FNNaO2+ HDIFBAHYSYXYTA InChI=1S/C13H28FNO2/c1-11(2)15-9-12(14)10-16-7-6-8-17-13(3,4)5/h11-12,15H,6-10H2,1-5H3 2-fluoro-3-[3-[(2-methylpropan-2-yl)oxy]propoxy]-N-propan-2-ylpropan-1-amine CC(C)NCC(COCCCOC(C)(C)C)F 2.100 156046208 PUBCHEM:(156046208) 2 272.199 799 13.322 731134831462742428 731117998986663158 10715 +1 1 0.428 0.548 -224.641 1.000 1.000 101.649 C20H35NO2 [M + H]+ C20H36NO2+ HBJXRRXWHSHZPU InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23) Alpha-Lea CCC=CCC=CCC=CCCCCCCCC(=O)NCCO 5.000 53394360;5283449;137699648;13912689;44373565 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013624);BloodExposome:(5283449);LIPIDMAPS:(LMFA08040007);SUPERNATURAL:(SN0120988);MESH:(5283449);FooDB:(FDB029601);PUBCHEM:(53394360 5283449 137699648 13912689 44373565);GNPS:(CCMSLIB00003136213);COCONUT:(CNP0324768);NORMAN:(NS00016761);CHEBI:(89605);DSSTox:(DTXSID30694017);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140181246062 322.275 799 13.322 731134810747074821 731117999032800506 10716 +1 1 0.509 0.509 -67.491 1.000 1.000 157.208 C15H26O [M - H2O + H]+ C15H25+ CPLGPDHGFNXBOA InChI=1S/C15H26O/c1-13(2)9-11-10(13)5-8-15(4,16)12-6-7-14(11,12)3/h10-12,16H,5-9H2,1-4H3 2,6,10,10-tetramethyltricyclo[7.2.0.0²,⁵]undecan-6-ol CC1(CC2C1CCC(C3C2(CC3)C)(C)O)C 3.900 14657397;14657398;135024049;162944836 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0215290);HMDB:(HMDB0037234);TeroMol:(TKC038909);CHEBI:(167323);SUPERNATURAL:(SN0052099);FooDB:(FDB016241);PUBCHEM:(14657397 14657398 135024049 162944836);LOTUS:(Q104967628 Q104967629);PUBCHEMANNOTATIONDRUG:(null) 867172394 205.195 799 13.324 731134835833207266 731117999116686594 10718 +1 1 0.228 0.228 -242.789 0.724 0.585 55.467 C28H30N2O2 [M + H]+ C28H31N2O2+ NIIIAHQOCFDWKK InChI=1S/C28H30N2O2/c29-22-23-9-7-14-27(21-23)32-20-8-17-30-18-15-26(16-19-30)28(31,24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-7,9-14,21,26,31H,8,15-20H2 3-[3-[4-[Hydroxy(diphenyl)methyl]-1-piperidinyl]propoxy]benzonitrile C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCOC4=CC=CC(=C4)C#N 5.100 44907115 CHEBI:(93551);PUBCHEM:(44907115) 34 427.239 800 13.329 731134836659485158 731117999158629638 10719 +1 1 0.686 0.686 -165.028 1.000 1.000 170.224 C24H31NO3 [M + H]+ C24H32NO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 382.238 800 13.331 731134834692356543 731117999196378378 10720 +1 1 0.156 0.156 -386.181 1.000 1.000 154.047 C28H37NO3 [M + H]+ C28H38NO3+ LUFOQBNRKIKXAQ InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3 CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC 8.300 5705757;2753470 COCONUT:(CNP0455674);PUBCHEM:(5705757 2753470) 2097154 436.285 800 13.334 731134970239679768 731117999238321422 10721 +1 1 0.699 0.699 -176.890 1.000 1.000 102.597 C18H31NO2 [M + H]+ C18H32NO2+ AMCKSJIHLFXIIZ InChI=1S/C18H31NO2/c1-4-5-6-9-12-17(20)13-10-7-8-11-14-18(21)19-15-16(2)3/h7-8,11,14,16H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21) Lanyuamide I CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)C 4.300 5318939;78385193 COCONUT:(CNP0315181);SUPERNATURAL:(SN0009274);PUBCHEM:(5318939 78385193);LOTUS:(Q104914555 Q104914554);PUBMED:(null) 271581250 294.243 800 13.336 731134971950955834 731117999276070162 10722 +1 1 0.269 0.316 -175.394 1.000 1.000 48.948 C26H52NO7P [M + H]+ C26H53NO7P+ MULVVBYNDZRKPA InChI=1S/C26H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h19,21,26H,6-18,20,22-24H2,1-5H3/p+1 1-(1Z-hexadecenyl)-2-acetyl-sn-glycero-3-phosphocholine CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C 6.800 5313967;6449832;6449833;10346638;10346639;24779387 LIPIDMAPS:(LMGP01030009);MESH:(6449832);PUBCHEM:(5313967 6449832 6449833 10346638 10346639 24779387);PUBMED:(null) 2147483718 522.356 800 13.337 731134829130709388 731117999318013206 10723 +1 1 0.064 0.064 -372.995 0.996 0.996 47.702 C30H49N5O4 [M + H]+ C30H50N5O4+ BZGUULBZAAUULJ InChI=1S/C30H49N5O4/c1-3-5-17-23(31)28(37)35-26(20-22-15-11-8-12-16-22)30(39)33-24(18-6-4-2)29(38)34-25(27(32)36)19-21-13-9-7-10-14-21/h8,11-12,15-16,21,23-26H,3-7,9-10,13-14,17-20,31H2,1-2H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,37) H-Nle-Phe-D-Nle-Cha-NH2 CCCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCC)C(=O)NC(CC2CCCCC2)C(=O)N)N 4.334 73355168 PUBCHEM:(73355168);PUBMED 66 544.388 800 13.339 731134833853495731 731117999355761946 10724 +1 1 0.061 0.061 -205.104 1.000 1.000 30.270 C24H50N2O2 [M + H]+ C24H51N2O2+ HWSGWVHMCJKESQ InChI=1S/C24H50N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-24(27)26-23-28-22-6-4-2/h3-23H2,1-2H3,(H2,25,26,27) 1-(Butoxymethyl)-3-octadecylurea CCCCCCCCCCCCCCCCCCNC(=O)NCOCCCC 9.400 3024227 NORMAN:(NS00020243);PUBCHEM:(3024227);DSSTox:(DTXSID20241377) 137439215618 399.395 801 13.343 731134829298481550 731117999393510686 10725 +1 1 0.935 0.935 -307.762 1.000 1.000 57.399 C38H48N2O6 [M + H]+ C38H49N2O6+ OFLXWJZNQGLQQQ InChI=1S/C38H48N2O6/c1-6-19-39(37(41)13-9-7-11-31-15-17-33-35(21-31)45-26-43-33)24-29(4)20-30(5)25-40(23-28(2)3)38(42)14-10-8-12-32-16-18-34-36(22-32)46-27-44-34/h7-18,21-22,28-30H,6,19-20,23-27H2,1-5H3 5-(1,3-benzodioxol-5-yl)-N-[5-[5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl-(2-methylpropyl)amino]-2,4-dimethylpentyl]-N-propylpenta-2,4-dienamide CCCN(CC(C)CC(C)CN(CC(C)C)C(=O)C=CC=CC1=CC2=C(C=C1)OCO2)C(=O)C=CC=CC3=CC4=C(C=C3)OCO4 8.500 123143184 PUBCHEM:(123143184) 2 629.359 801 13.346 731134846285412893 731117999435453730 10726 +1 1 0.224 0.361 -233.534 1.000 1.000 199.224 C21H35NO2 [M + H]+ C21H36NO2+ ZJWUIYXTOMPSOP InChI=1S/C21H35NO2/c1-17(2)14-21(24)15-20(5)11-7-9-18(3)8-6-10-19(4)12-13-22-16-23/h8,11-12,16-17H,6-7,9-10,13-15H2,1-5H3,(H,22,23) N-(3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10-trien-1-yl)formamide CC(C)CC(=O)CC(=CCCC(=CCCC(=CCNC=O)C)C)C 5.300 162865401 COCONUT:(CNP0128788);TeroMol:(TKC007638);SUPERNATURAL:(SN0472375);PUBCHEM:(162865401) 11534338 334.275 801 13.347 731134832226105761 731117999473202470 10727 +1 1 0.343 0.949 -66.984 1.000 1.000 133.823 C18H29NO [M + H]+ C18H30NO+ YFRGJIVWBMOBIT InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h5-6,8-9,12-15,17H,4,7,10-11,16H2,1-3H3,(H,19,20) Hazaleamide CCC=CCC=CCCC=CC=CC(=O)NCC(C)C 4.900 20839349;5318941;6439588;133682 COCONUT:(CNP0347206);SUPERNATURAL:(SN0449118);MESH:(6439588);PUBCHEM:(20839349 5318941 6439588 133682);LOTUS:(Q104402070 Q105347762 Q105347763);PUBMED:(null) 271581254 276.233 801 13.354 731134833140464045 731117999515145514 10728 +1 1 0.035 0.035 -209.806 1.000 1.000 61.634 C25H33NO4 [M + Na]+ C25H33NNaO4+ JRICRVXJULJCHM InChI=1S/C25H33NO4/c1-6-7-12-29-24-15-19(2)25(20(3)16-24)30-14-9-13-28-23-11-8-10-22(18-23)17-21(4)26-27-5/h6-8,10-11,15-16,18H,9,12-14,17H2,1-5H3 1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]phenyl]-N-methoxypropan-2-imine CC=CCOC1=CC(=C(C(=C1)C)OCCCOC2=CC=CC(=C2)CC(=NOC)C)C 5.700 162112072;22962488 PUBCHEM:(162112072 22962488) 2 434.231 801 13.357 731134850920118840 731117999552894254 10729 +1 1 0.217 0.217 -219.684 1.000 1.000 268.339 C23H30O4 [M + H]+ C23H31O4+ CBYKLRYMUPUFDW InChI=1S/C23H30O4/c1-13-8-15(19(24)17(10-13)22(3,4)5)12-16-9-14(2)11-18(20(16)25)23(6,7)21(26)27/h8-11,24-25H,12H2,1-7H3,(H,26,27) CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C(=O)O)O 5.969 NORMAN:(NS00103197) 262144 371.222 802 13.359 731134839587109372 731117999632586038 10731 +1 1 0.093 0.093 -233.446 1.000 1.000 120.061 C23H30O4 [M + Na]+ C23H30NaO4+ CKFBRGLGTWAVLG InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3 1-acetyl-11a-methyl-2-methylidene-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate CC(=O)C1(C(=C)CC2C1(CCC3C2CCC4=CC(=O)CCC34)C)OC(=O)C 2.900 9951283;6918466;50986314;23297360;129606852;146494421;108059;138107584;68584330 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0074762);HMDB:(HMDB0255548);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(108059);CHEBI:(135563);SUPERNATURAL:(SN0047980);MESH:(108059);PUBCHEM:(9951283 6918466 50986314 23297360 129606852 146494421 108059 138107584 68584330);DSSTox:(DTXSID70998804);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563734126 393.204 802 13.359 731134952954952815 731117999594837298 10730 +1 1 0.052 0.052 -353.390 1.000 1.000 105.050 C25H33NO4 [M + H]+ C25H34NO4+ PLZVMRQTFGQDDZ InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27) 2-(3,4-dimethoxyphenyl)-N-{[1-(4-propoxyphenyl)cyclopentyl]methyl}acetamide CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC 5.300 3101490 COCONUT:(CNP0361678);SUPERNATURAL:(SN0289090);PUBCHEM:(3101490) 3145730 412.249 802 13.360 731134839062821361 731117999674529082 10732 +1 1 0.186 0.186 -339.637 1.000 0.999 97.309 C38H44N2O6 [M + H]+ C38H45N2O6+ KLCZKLDGXSILFA InChI=1S/C38H44N2O6/c1-39-14-12-25-20-32(42-4)34-22-28(25)29(39)17-23-8-7-9-27(16-23)45-33-19-24(10-11-31(33)41-3)18-30-36-26(13-15-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-8,10-11,16,19-22,27,29-30H,9,12-15,17-18H2,1-6H3 CN1CCC2=CC(=C3C=C2C1CC4=CC(CC=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC 6.200 143259750 PUBCHEM:(143259750) 2 625.328 802 13.360 731134877398760068 731117999720666430 10733 +1 1 0.971 0.971 -101.327 1.000 1.000 103.390 C22H33NO3 [M + H]+ C22H34NO3+ MAWWJXXGJOKEBO InChI=1S/C22H33NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9,11,13-15,18H,3-8,10,12,16-17H2,1-2H3,(H,23,24) 11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undec-10-enamide CC(C)CNC(=O)CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.300 162870583 COCONUT:(CNP0135065);SUPERNATURAL:(SN0220678);PUBCHEM:(162870583);LOTUS:(Q110193675) 271581186 360.254 802 13.368 731134843332622866 731117999804552518 10735 +1 1 0.037 0.057 -485.920 1.000 1.000 81.441 C32H43N5O5 [M + Na]+ C32H43N5NaO5+ SBFXHXZNBNFPHV InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38) N-[7-(butan-2-yl)-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene-4-carboxamide CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O 3.100 5251928;5282321;56994660;3084313;12832002;70416847;65667 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0144410);NORMAN:(NS00069851);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(65667 3084313);CHEBI:(59925 135927);SUPERNATURAL:(SN0340779);MESH:(65667 3084313);PUBCHEM:(5251928 5282321 56994660 3084313 12832002 70416847 65667);DSSTox:(DTXSID10869009 DTXSID601024730 DTXSID90941216);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996262 600.316 802 13.369 731134935640865783 731117999846495562 10736 +1 1 0.025 0.025 -459.937 0.993 0.995 55.854 C26H47N7O4 [M + H]+ C26H48N7O4+ VSSQZRUFTURZOE InChI=1S/C26H47N7O4/c27-10-4-13-28-11-1-2-12-29-14-5-16-32(36)18-7-19-33(37)17-6-15-30-26(35)21-22-20-23-24(31-22)8-3-9-25(23)34/h3,8-9,20,28-29,31,34,36-37H,1-2,4-7,10-19,21,27H2,(H,30,35) N-{3-[(3-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl](hydroxy)amino}propyl)(hydroxy)amino]propyl}-2-(4-hydroxy-1H-indol-2-yl)acetamide C1=CC2=C(C=C(N2)CC(=O)NCCCN(CCCN(CCCNCCCCNCCCN)O)O)C(=C1)O 0.400 162846485 COCONUT:(CNP0107743);SUPERNATURAL:(SN0399053);PUBCHEM:(162846485);LOTUS:(Q104667813) 271581186 522.375 802 13.371 731134943060589608 731117999884244302 10737 +1 1 0.114 0.173 -318.995 0.996 0.918 54.310 C22H29NO3 [M + Na]+ C22H29NNaO3+ RPOYGOULCHMVBB InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24) Retrofractamide B CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2 5.420 5372162;585120;12940598 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0219431);HMDB:(HMDB0033449);CHEBI:(174775);SUPERNATURAL:(SN0331785);FooDB:(FDB011487);PUBCHEM:(5372162 585120 12940598);DSSTox:(DTXSID001318630);LOTUS:(Q76305617 Q105242870);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 378.205 802 13.373 731134855449967170 731117999921993042 10738 +1 1 0.089 0.089 -172.503 1.000 1.000 101.654 C19H36O3 [M + H]+ C19H37O3+ PEBIXVCZWGYSTN InChI=1S/C19H36O3/c1-2-3-4-5-6-9-12-15-18(20)16-13-10-7-8-11-14-17-19(21)22/h2-17H2,1H3,(H,21,22) 10-Oxo-nonadecanoic acid CCCCCCCCCC(=O)CCCCCCCCC(=O)O 6.246 5312916 CHEBI:(138422);LIPIDMAPS:(LMFA01060128);PUBCHEM:(5312916) 2147483682 313.274 803 13.376 731134943387745332 731117999959741782 10739 +1 1 -Infinity -Infinity -228.573 0.999 0.824 38.049 C47H64N2O7 [M + H]+ C47H65N2O7+ DHZRWPZKNNWQIV InChI=1S/C47H64N2O7/c1-36(22-14-24-38(3)26-16-28-40(5)30-18-32-42(7)34-55-46(51)48-44(9)53-10)20-12-13-21-37(2)23-15-25-39(4)27-17-29-41(6)31-19-33-43(8)35-56-47(52)49-45(50)54-11/h12-17,20-29,32-33H,9,18-19,30-31,34-35H2,1-8,10-11H3,(H,48,51)(H,49,50,52) CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)COC(=O)NC(=O)OC)C)C)CCC=C(C)COC(=O)NC(=C)OC 14.700 59805024 PUBCHEM:(59805024) 2 769.479 803 13.376 731134858973182553 731118000001684826 10740 +1 1 -Infinity -Infinity -208.480 1.000 0.970 26.541 C47H64N2O7 [M + Na]+ C47H64N2NaO7+ DHZRWPZKNNWQIV InChI=1S/C47H64N2O7/c1-36(22-14-24-38(3)26-16-28-40(5)30-18-32-42(7)34-55-46(51)48-44(9)53-10)20-12-13-21-37(2)23-15-25-39(4)27-17-29-41(6)31-19-33-43(8)35-56-47(52)49-45(50)54-11/h12-17,20-29,32-33H,9,18-19,30-31,34-35H2,1-8,10-11H3,(H,48,51)(H,49,50,52) CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)COC(=O)NC(=O)OC)C)C)CCC=C(C)COC(=O)NC(=C)OC 14.700 59805024 PUBCHEM:(59805024) 2 791.461 803 13.376 731134944360823864 731118000039433566 10741 +1 1 0.837 0.837 -50.534 1.000 1.000 181.436 C22H29NO3 [M + H]+ C22H30NO3+ VZDKNTSKFORBBF InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h7-8,11-14,17H,1-6,9-10,15-16,18H2 1-[(2E,10E)-11-(3,4-Methylenedioxyphenyl)-2,10-Undecadienoyl]Pyrrolidine C1CCN(C1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 5.500 85258614;10760681 COCONUT:(CNP0245562);CHEBI:(70100);SUPERNATURAL:(SN0404023);PUBCHEM:(85258614 10760681);PUBMED:(null) 3145826 356.223 803 13.377 731134961200954545 731118000085570914 10742 +1 1 0.887 0.887 -62.381 1.000 1.000 219.904 C17H29NO [M + H]+ C17H30NO+ HVPYTURTWHZGJP InChI=1S/C17H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16(2)3/h4,11-14,16H,1,5-10,15H2,2-3H3,(H,18,19) (2E,4E)-N-(2-methylpropyl)trideca-2,4,12-trienamide CC(C)CNC(=O)C=CC=CCCCCCCC=C 5.500 22020510;87901236 PUBCHEM:(22020510 87901236) 2 264.232 803 13.378 731134861007420015 731118000123319654 10743 +1 1 0.026 0.026 -450.709 1.000 1.000 126.264 C36H44N2O4 [M + H]+ C36H45N2O4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 569.338 803 13.379 731134858033658445 731118000203011438 10745 +1 1 0.052 0.052 -494.609 1.000 1.000 124.712 C36H42N2O6 [M + H]+ C36H43N2O6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 599.312 803 13.380 731135185944347132 731118000244954482 10746 +1 1 0.035 0.110 -275.133 1.000 1.000 180.725 C22H35NO2 [M + H]+ C22H36NO2+ HDYIYZCKJKROFZ InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)22(25)20-23/h10-19,22,25H,2-9,20,23H2,1H3 Eicosapentaenoyl ethanolamine CCCCCCCCCC=CC=CC=CC=CC=CC(=O)C(CN)O 6.000 56984118;88233109 BloodExposome:(56984118);PUBCHEM:(56984118 88233109) 4194306 346.274 803 13.381 731134842862860807 731118000282703222 10747 +1 1 0.307 0.307 -123.715 1.000 0.999 120.044 C36H40N2O6 [M + H]+ C36H41N2O6+ ZWDCRRZEPLDPMM InChI=1S/C36H40N2O6/c39-34(37-17-3-1-4-18-37)16-13-29-27(11-7-25-9-14-30-32(21-25)43-23-41-30)28(35(29)36(40)38-19-5-2-6-20-38)12-8-26-10-15-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,35H,1-6,17-20,23-24H2 3-{2,3-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl}-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 5.600 163193961;85149388;162951253;10461146;131752844 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0222065);HMDB:(HMDB0040521);SUPERNATURAL:(SN0481878);MESH:(10461146 131752844);FooDB:(FDB020287);PUBCHEM:(163193961 85149388 162951253 10461146 131752844);LOTUS:(Q105384831 Q110187994);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 858783822 597.297 803 13.384 731134956704660613 731118000337229178 10748 +1 2 0.239 0.239 -366.572 0.011 0.050 56.931 C37H54N2O7 [M + Na]+ C37H54N2NaO7+ JKTVWXUFWHBMNJ InChI=1S/C37H54N2O7/c1-7-30(22-26(2)3)25-35(42)39-21-20-28(5)23-29(6)34-24-27(4)14-10-8-12-16-33(46-37(38)44)32(41)19-18-31(40)15-11-9-13-17-36(43)45-34/h8,10,13-14,17-21,23,25,29,31-34,40-41H,2,7,9,11-12,15-16,22,24H2,1,3-6H3,(H2,38,44)(H,39,42) [(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3-ethyl-5-methylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate CCC(=CC(=O)NC=CC(=CC(C)C1CC(=CC=CCCC(C(C=CC(CCCC=CC(=O)O1)O)O)OC(=O)N)C)C)CC(=C)C 7.200 143429374 PUBCHEM:(143429374) 2 661.385 803 13.386 731134961888820413 731118000383366526 10749 +1 1 0.730 0.730 -51.225 0.995 0.981 58.208 C15H17N [M + H]+ C15H18N+ HKQBGDOVZRQTMC InChI=1S/C15H17N/c1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14/h3-12,16H,1-2H3 4-Isopropyl-N-phenylaniline CC(C)C1=CC=C(C=C1)NC2=CC=CC=C2 4.600 21861;142749810 NORMAN:(NS00046782);PUBCHEM:(21861 142749810);DSSTox:(DTXSID10971919) 137439215618 212.144 803 13.387 731134879026150031 731118000437892482 10750 +1 1 0.153 0.304 -213.884 1.000 1.000 246.253 C22H37NO2 [M + H]+ C22H38NO2+ LGEQQWMQCRIYKG InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25) Anandamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO 5.400 124586195;124586196;102602081;53394057;53394404;87622240;87304147;5281969;5353408;154481757;129661216;129847455;129848753;137699489;136212607;92266980;25141437;90885917;153694819;11068072;2185;91385809;122196579;44256596;44421510;24762159 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0004080 HMDB0247676);BloodExposome:(5281969 2185);LIPIDMAPS:(LMFA08040001 LMFA08040044 LMFA08040056);SUPERNATURAL:(SN0204609);MESH:(5281969);PUBCHEM:(124586195 124586196 102602081 53394057 53394404 87622240 87304147 5281969 5353408 154481757 129661216 129847455 129848753 137699489 136212607 92266980 25141437 90885917 153694819 11068072 2185 91385809 122196579 44256596 44421510 24762159);COCONUT:(CNP0226272);NORMAN:(NS00015003);METACYC:(CPD-7598);CHEBI:(2700 178530 107655);KEGG:(C11695);DSSTox:(DTXSID00693996 DTXSID301017453);LOTUS:(Q27185978 Q410228);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139912808814 348.290 803 13.389 731134962677349575 731118000488224134 10751 +1 1 0.187 0.187 -452.257 1.000 1.000 103.995 C28H39NO3 [M + H]+ C28H40NO3+ BLUHHIKWCCCMLQ InChI=1S/C28H39NO3/c1-3-4-5-6-7-10-18-25-19-14-13-16-24(2)17-15-21-27(31)23-26(30)20-11-8-9-12-22-28(32)29-25/h5-17,20,22,25-27,30-31H,3-4,18-19,21,23H2,1-2H3,(H,29,32) Jbir-150 CCCC=CC=CCC1CC=CC=C(C=CCC(CC(C=CC=CC=CC(=O)N1)O)O)C 6.200 162816232;162816233;139589500 COCONUT:(CNP0073546);SUPERNATURAL:(SN0029037);PUBCHEM:(162816232 162816233 139589500);LOTUS:(Q104938178 Q103816844) 271581186 438.301 803 13.392 731134967978949888 731118000530167178 10752 +1 1 0.075 0.075 -333.854 1.000 1.000 135.865 C28H35NO3 [M + H]+ C28H36NO3+ HJQQHUQIDZOELS InChI=1S/C28H35NO3/c1-20(2)32-25-16-12-23(13-17-25)26(27-8-6-7-9-28(27)31-5)18-19-29-21(3)22-10-14-24(30-4)15-11-22/h6-17,20-21,26,29H,18-19H2,1-5H3 [3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl][1-(4-methoxyphenyl)ethyl]amine CC(C)OC1=CC=C(C=C1)C(CCNC(C)C2=CC=C(C=C2)OC)C3=CC=CC=C3OC 6.200 1600145;1600146;1600147;1600148;1600149;1600150;1600151;1600152;2965324 COCONUT:(CNP0370151);SUPERNATURAL:(SN0127473);PUBCHEM:(1600145 1600146 1600147 1600148 1600149 1600150 1600151 1600152 2965324);PUBMED:(null) 3145794 434.269 804 13.392 731134990921792919 731118000567915918 10753 +1 1 0.024 0.028 -512.095 1.000 1.000 133.515 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 804 13.395 731134909795564276 731118000614053266 10754 +1 1 0.054 0.054 -87.377 1.000 1.000 247.956 C15H24O2 [M - H2O + H]+ C15H23O+ PPMNAEJKJPXLIR InChI=1S/C15H24O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6-9,11,14,16-17H,1,10H2,2-5H3 3,7,11-Trimethyl-1,4,6,10-Dodecatetraene-3,8-Diol CC(=CCC(C(=CC=CC(C)(C=C)O)C)O)C 3.500 163105548;163105549 COCONUT:(CNP0425640);SUPERNATURAL:(SN0291719);PUBCHEM:(163105548 163105549);LOTUS:(Q105212960);KNAPSACK:(PPMNAEJKJPXLIR-UHFFFAOYSA-N) 271581202 219.175 804 13.396 731134927587801992 731118000651802006 10755 +1 1 0.053 0.053 -87.320 1.000 1.000 182.787 C15H24O [M - H2O + H]+ C15H23+ QKHYXKLHIXEAGP InChI=1S/C15H24O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h5,12-14,16H,1,6-9H2,2-4H3 1,4-dimethyl-7-(prop-1-en-2-yl)-3,3a,4,5,6,7,8,8a-octahydroazulen-4-ol CC1=CCC2C1CC(CCC2(C)O)C(=C)C 3.500 163006464;163006465 COCONUT:(CNP0280874);TeroMol:(TKC187105);SUPERNATURAL:(SN0307792);PUBCHEM:(163006464 163006465);LOTUS:(Q105223126) 279969794 203.180 804 13.397 731134928778984332 731118000693745050 10756 +1 1 0.673 0.673 -94.523 1.000 1.000 165.547 C17H27NO [M + H]+ C17H28NO+ UQQYVCLEAYOHDN InChI=1S/C17H27NO/c1-15(2)9-7-10-16(3)11-8-12-17(19)18-13-5-4-6-14-18/h8-9,11-12H,4-7,10,13-14H2,1-3H3 (2E,4E)-5,9-dimethyl-1-piperidin-1-yldeca-2,4,8-trien-1-one CC(=CCCC(=CC=CC(=O)N1CCCCC1)C)C 4.500 44561415 PUBCHEM:(44561415);PUBMED:(null) 66 262.217 804 13.397 731134911385205515 731118000735688094 10757 +1 1 0.309 0.309 -63.586 1.000 1.000 198.724 C15H22O [M - H2O + H]+ C15H21+ KOBSLTSXWKEUCB InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3 4,7(11)-Guaiadien-8-One CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C 3.200 50922710;162910300;75582266 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0179091);HMDB:(HMDB0038201);TeroMol:(TKC035373);SUPERNATURAL:(SN0190808);FooDB:(FDB017440);PUBCHEM:(50922710 162910300 75582266);LOTUS:(Q105143741);PUBCHEMANNOTATIONDRUG:(null) 867172362 201.164 804 13.398 731134912253426448 731118000777631138 10758 +1 1 0.881 0.950 -23.498 1.000 1.000 157.781 C23H37NO [M + H]+ C23H38NO+ ZIEPIRVCAKINMK InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,9,12-tetraen-1-one CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1 6.800 156602813;75528923 COCONUT:(CNP0087010);SUPERNATURAL:(SN0471026);PUBCHEM:(156602813 75528923) 3145730 344.295 804 13.400 731134915311074080 731118000819574182 10759 +1 1 0.045 0.045 -1057.196 1.000 1.000 153.478 C46H58N2O6 [M + H]+ C46H59N2O6+ HZCYLCAFDOFJTQ InChI=1S/C46H58N2O6/c1-4-5-7-14-34-39(50)23-35(30-18-19-38(49)42(22-30)54-3)29(20-28-11-8-6-9-12-28)16-17-31-27-48-43-15-10-13-33-21-32(26-47-2)36-24-40(51)41(52)25-37(36)46(33,43)44(31)45(34)53/h6,8-9,11-12,18-19,22,24-25,29,31-35,43-45,47-49,51-53H,4-5,7,10,13-15,20-21,23,26-27H2,1-3H3 20-benzyl-4,5,25-trihydroxy-21-(4-hydroxy-3-methoxyphenyl)-8-[(methylamino)methyl]-24-pentyl-15-azapentacyclo[12.12.0.0¹,¹⁰.0²,⁷.0¹⁷,²⁶]hexacosa-2(7),3,5-trien-18-yn-23-one CCCCCC1C(C2C(CNC3C24C(CCC3)CC(C5=CC(=C(C=C45)O)O)CNC)C#CC(C(CC1=O)C6=CC(=C(C=C6)O)OC)CC7=CC=CC=C7)O 7.300 163098279;163098280 COCONUT:(CNP0419368);SUPERNATURAL:(SN0139408);PUBCHEM:(163098279 163098280) 3145730 735.437 804 13.400 731134917978651467 731118000857322922 10760 +1 1 0.548 0.548 -169.137 1.000 1.000 54.260 C21H31NO3 [M + H]+ C21H32NO3+ SSYNFJIULAYTQJ InChI=1S/C21H31NO3/c1-3-4-5-9-16-25-19-12-10-18(17-20(19)24-2)11-13-21(23)22-14-7-6-8-15-22/h10-13,17H,3-9,14-16H2,1-2H3 (E)-3-(4-hexoxy-3-methoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one CCCCCCOC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2)OC 4.900 19171932 PUBCHEM:(19171932) 2 346.238 804 13.400 731134916506450752 731118000899265966 10761 +1 1 0.238 0.294 -232.506 1.000 1.000 80.809 C22H31NO3 [M + K]+ C22H31KNO3+ CBOSLVQFGANWTL InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3 Songorin CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C 1.100 4023385;124524855;124837666;124868252;124868253;124868254;136826365;6915738;53229730;53297861;163187592;87050216;163342004;5315546;16394536;16401368;16401831;16406757;51051779;77282689;129539555;22829473;23636717;21152731;102004888;162639951;162847151;162847152;162847153;162847154;162847155;125126013;125126014;20055028;156588496;146159045;16760105;10473543;165194103;129435162;129435163;71753183;71753184;18397674;18397932;44660172;139031221;139291804;98114428;98114429;98137167;98137197;98137198;98137558;98139561;98139562;98139563;98139564;98390256;120706;441755;122173213;122361517;71456946 TeroMol:(TKC161568 TKC161556 TKC205579 TKC161567 TKC161566 TKC119533 TKC161557 TKC161562 TKC161555 TKC161564 TKC161559 TKC161563 TKC161560 TKC161561 TKC161565 TKC161558);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(120706);SUPERNATURAL:(SN0041293);MESH:(120706 6915738 16394536 20055028 71456946 77282689 139031221 146159045 156588496 163342004);PUBCHEM:(4023385 124524855 124837666 124868252 124868253 124868254 136826365 6915738 53229730 53297861 163187592 87050216 163342004 5315546 16394536 16401368 16401831 16406757 51051779 77282689 129539555 22829473 23636717 21152731 102004888 162639951 162847151 162847152 162847153 162847154 162847155 125126013 125126014 20055028 156588496 146159045 16760105 10473543 165194103 129435162 129435163 71753183 71753184 18397674 18397932 44660172 139031221 139291804 98114428 98114429 98137167 98137197 98137198 98137558 98139561 98139562 98139563 98139564 98390256 120706 441755 122173213 122361517 71456946);COCONUT:(CNP0108528);NORMAN:(NS00094341);CHEBI:(9196);KEGG:(C08707);DSSTox:(DTXSID001318628);LOTUS:(Q76756155 Q104252878 Q104952574 Q104952583 Q104952581 Q105102156);PUBMED:(null);KNAPSACK:(CBOSLVQFGANWTL-UHFFFAOYSA-N) 137790488950 396.194 804 13.401 731134921120185185 731118000978957750 10763 +1 1 0.102 0.102 -319.043 1.000 0.001 179.640 C19H34N2O3 [M + Na]+ C19H34N2NaO3+ YNPUHYHRHOWXSV InChI=1S/C19H34N2O3/c22-19(23)16-13-21(24)12-11-17(16)20-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h14-18,20-21H,1-13H2,(H,22,23)/p-1 4-(Dicyclohexylmethylamino)-1-oxidopiperidin-1-ium-3-carboxylate C1CCC(CC1)C(C2CCCCC2)NC3CC[NH+](CC3C(=O)[O-])[O-] 0.000 163181309 COCONUT:(CNP0477452);PUBCHEM:(163181309) 2097154 361.247 804 13.401 731134885871254171 731118001016706490 10764 +1 1 0.205 0.448 -170.567 1.000 0.500 153.598 C23H39NO2 [M + H]+ C23H40NO2+ HTNMZCWZEMNFCR InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22(2)25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26) N-(2-hydroxypropyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)O 5.800 5283424;101665771;101665772;10361237;49824026;44299291 COCONUT:(CNP0144638);LIPIDMAPS:(LMFA08020041);SUPERNATURAL:(SN0135018);PUBCHEM:(5283424 101665771 101665772 10361237 49824026 44299291);PUBMED:(null) 2150629442 362.306 804 13.403 731134971523136806 731118001058649534 10765 +1 1 0.048 0.048 -483.598 0.996 0.967 122.708 C23H26ClN3O5 [M + H]+ C23H27ClN3O5+ GDGBMYKIIFNTOO InChI=1S/C23H26ClN3O5/c1-23(2,21(29)26-22(30)25-15-27-11-13-31-14-12-27)32-19-9-5-17(6-10-19)20(28)16-3-7-18(24)8-4-16/h3-10H,11-15H2,1-2H3,(H2,25,26,29,30) Urea, 1-(2-(p-(p-chlorobenzoyl)phenoxy)-2-methylpropionyl)-3-(morpholinomethyl)- CC(C)(C(=O)NC(=O)NCN1CCOCC1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)Cl 3.700 3054221 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3054221);DSSTox:(DTXSID30991275) 137506062338 460.163 804 13.405 731135029639413444 731118001218033102 10769 +1 1 0.015 0.015 -335.918 0.748 1.000 38.580 C28H45N5O3 [M + H]+ C28H46N5O3+ PGGHHYYLQZWVMN InChI=1S/C28H45N5O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32(27-29-24(2)30-28(31-27)36-3)23-25-18-20-26(21-19-25)33(34)35/h18-21H,4-17,22-23H2,1-3H3 N-hexadecyl-4-methoxy-6-methyl-N-[(4-nitrophenyl)methyl]-1,3,5-triazin-2-amine CCCCCCCCCCCCCCCCN(CC1=CC=C(C=C1)[N+](=O)[O-])C2=NC(=NC(=N2)C)OC 10.200 138914804 PUBCHEM:(138914804) 2 500.362 804 13.405 731134915831167797 731118001255781842 10770 +1 1 0.083 0.083 -230.560 1.000 1.000 84.811 C24H38N2O3 [M + H]+ C24H39N2O3+ RIXHBSUXQWZLBM InChI=1S/C24H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-24(27)26-16-14-25(15-17-26)19-21-12-13-22-23(18-21)29-20-28-22/h12-13,18H,2-11,14-17,19-20H2,1H3 1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]dodecan-1-one CCCCCCCCCCCC(=O)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3 6.000 5121931 PUBCHEM:(5121931) 2 403.296 804 13.405 731134941328342042 731118001297724886 10771 +1 1 0.016 0.016 -687.205 1.000 0.881 98.569 C45H60N2O6 [M + H]+ C45H61N2O6+ KNSOQQZTDMYXDJ InChI=1S/C45H60N2O6/c1-41(2,3)27-30-15-17-31(18-16-30)28-46(29-34-39(50)52-44(10,11)53-40(34)51)45(23-13-12-14-24-45)47(37-21-19-32(48)25-35(37)42(4,5)6)38-22-20-33(49)26-36(38)43(7,8)9/h15-22,25-26,29,48-49H,12-14,23-24,27-28H2,1-11H3 5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione CC1(OC(=O)C(=CN(CC2=CC=C(C=C2)CC(C)(C)C)C3(CCCCC3)N(C4=C(C=C(C=C4)O)C(C)(C)C)C5=C(C=C(C=C5)O)C(C)(C)C)C(=O)O1)C 12.200 67753159 PUBCHEM:(67753159) 2 725.453 804 13.405 731135188754530860 731118001335473626 10772 +1 1 0.065 0.065 -294.397 1.000 0.467 87.749 C18H32N4O2 [M + Na]+ C18H32N4NaO2+ VNTKANBZEBRQMQ InChI=1S/C18H32N4O2/c1-14(23)19-7-5-16(6-8-19)20-9-10-22-17(11-20)12-21(15(2)24)13-18(22,3)4/h16-17H,5-13H2,1-4H3 1-[8-(1-acetylpiperidin-4-yl)-4,4-dimethyl-octahydro-1H-[1,4]diazino[1,2-a]pyrazin-2-yl]ethan-1-one CC(=O)N1CCC(CC1)N2CCN3C(C2)CN(CC3(C)C)C(=O)C 0.100 124877863;162800338 COCONUT:(CNP0017218);SUPERNATURAL:(SN0395277);PUBCHEM:(124877863 162800338) 3145730 359.241 804 13.406 731134922911153005 731118001373222366 10773 +1 1 0.044 0.044 -403.908 1.000 0.722 102.732 C19H30N4O2 [M + Na]+ C19H30N4NaO2+ CGLZYNBQYWZJTD InChI=1S/C19H30N4O2/c1-19(2,3)18(25)23-8-4-14-10-17(24)22(7-5-15(14)12-23)9-6-16-11-20-13-21-16/h11,13-15H,4-10,12H2,1-3H3,(H,20,21) (4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one CC(C)(C)C(=O)N1CCC2CC(=O)N(CCC2C1)CCC3=CN=CN3 1.500 26742648 SUPERNATURAL:(SN0045105);PUBCHEM:(26742648) 1048578 369.226 804 13.407 731134933841509311 731118001415165410 10774 +1 1 0.564 0.733 -112.933 1.000 1.000 167.311 C22H31NO3 [M + Na]+ C22H31NNaO3+ DOGZABSTLUIXJO InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24) Piperchabamide D CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 5.817 16041827;73224847 COCONUT:(CNP0135803);SUPERNATURAL:(SN0071013);PUBCHEM:(16041827 73224847);LOTUS:(Q104985984 Q104985983);PUBMED:(null) 271581250 380.221 804 13.407 731134930075024274 731118001511634410 10776 +1 1 0.703 0.791 -99.903 1.000 1.000 81.331 C22H31NO3 [M + H]+ C22H32NO3+ DOGZABSTLUIXJO InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24) Piperchabamide D CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 5.817 16041827;73224847 COCONUT:(CNP0135803);SUPERNATURAL:(SN0071013);PUBCHEM:(16041827 73224847);LOTUS:(Q104985984 Q104985983);PUBMED:(null) 271581250 358.238 804 13.407 731134931941489565 731118001708766702 10777 +1 1 0.999 0.999 -12.530 1.000 1.000 175.538 C23H29NO3 [M + H]+ C23H30NO3+ BADLEYLQAILHPV InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2 Piperundecalidine C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.400 75029709;44453654 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208218);HMDB:(HMDB0030240);CHEBI:(174896);SUPERNATURAL:(SN0020039);PUBCHEM:(75029709 44453654);DSSTox:(DTXSID901316231);LOTUS:(Q104922109 Q76613818);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760866410 368.223 805 13.410 731134954917887098 731118001801041398 10779 +1 1 0.005 0.005 -368.887 0.968 0.009 72.681 C16H33N5O2S [M + H]+ C16H34N5O2S+ ZIOOIEAHDSDVQF InChI=1S/C16H33N5O2S/c1-21-11-12(8-19-21)7-18-16-10-17-9-15(20-16)13-3-5-14(6-4-13)24(2,22)23/h12-20H,3-11H2,1-2H3 N-[(1-methylpyrazolidin-4-yl)methyl]-6-(4-methylsulfonylcyclohexyl)piperazin-2-amine CN1CC(CN1)CNC2CNCC(N2)C3CCC(CC3)S(=O)(=O)C -0.300 166020129 PUBCHEM:(166020129) 2 360.244 805 13.411 731134945111604294 731118001842984442 10780 +1 1 0.364 0.364 -128.795 1.000 0.003 123.972 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ GREGGMAPGMHDBQ InChI=1S/C36H40N2O6/c39-35(37-17-3-1-4-18-37)29-14-12-27(11-7-25-9-15-30-32(21-25)43-23-41-30)28(34(29)36(40)38-19-5-2-6-20-38)13-8-26-10-16-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,34H,1-6,17-20,23-24H2 1-{4,5-bis[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-ene-1-carbonyl}piperidine C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7 5.800 163005274;11238745;72764230 COCONUT:(CNP0279543);SUPERNATURAL:(SN0113205);PUBCHEM:(163005274 11238745 72764230);LOTUS:(Q105015820 Q105015823) 271581186 619.279 805 13.414 731134940032302086 731118001884927486 10781 +1 1 0.112 0.112 -301.629 1.000 1.000 122.013 C40H46N2O8 [M + H]+ C40H47N2O8+ NUOHHDAPZZRIHO InChI=1S/C40H46N2O8/c1-41-17-15-28-30(22-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)43-3)19-32-29-21-35(44-4)39(47-7)37(45-5)27(29)14-16-42(32)2/h8-13,20-22,31-32H,14-19,23H2,1-7H3 5,6,7-trimethoxy-1-({4-methoxy-3-[4-({9-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)phenoxy]phenyl}methyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OCO3)OC 6.800 163010890;163010891;163010892;5316527;78384782 COCONUT:(CNP0285985);SUPERNATURAL:(SN0255658);PUBCHEM:(163010890 163010891 163010892 5316527 78384782) 3145730 683.334 805 13.416 731135228902409166 731118001922676226 10782 +1 1 0.249 0.252 -153.680 1.000 1.000 117.710 C25H39NO3 [M + H]+ C25H40NO3+ WMIZSTFEFDIPQL InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)26-21-22-18-19-23(27)24(28)20-22/h18-20,27-28H,2-8,11-17,21H2,1H3,(H,26,29) N-[(3,4-dihydroxyphenyl)methyl]octadec-9-ynamide CCCCCCCCC#CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)O 7.600 20272785 PUBCHEM:(20272785) 2 402.301 805 13.417 731134950375455845 731118001964619270 10783 +1 1 0.104 0.104 -634.040 0.996 0.982 140.159 C37H60N2O4 [M + Na]+ C37H60N2NaO4+ LTUNOPHLMWCRHL InChI=1S/C37H60N2O4/c1-3-5-7-8-13-18-30-22-23-31(19-14-9-10-16-28-38-34(40)24-25-35(38)41)33(32(30)20-12-6-4-2)21-15-11-17-29-39-36(42)26-27-37(39)43/h24-27,30-33H,3-23,28-29H2,1-2H3 1-[6-[2-[5-(2,5-Dioxopyrrol-1-yl)pentyl]-4-heptyl-3-pentylcyclohexyl]hexyl]pyrrole-2,5-dione CCCCCCCC1CCC(C(C1CCCCC)CCCCCN2C(=O)C=CC2=O)CCCCCCN3C(=O)C=CC3=O 11.200 22970751 PUBCHEM:(22970751) 2 619.448 805 13.421 731135004461006307 731118002002368010 10784 +1 1 0.043 0.043 -583.847 1.000 1.000 70.585 C38H60N2O4 [M + H]+ C38H61N2O4+ RYPDYILPNHQBAP InChI=1S/C38H60N2O4/c1-5-9-25-39(26-10-6-2)29-19-31-43-37(41)35(33-21-15-13-16-22-33)36(34-23-17-14-18-24-34)38(42)44-32-20-30-40(27-11-7-3)28-12-8-4/h13-18,21-24,35-36H,5-12,19-20,25-32H2,1-4H3 Bis(3-(dibutylamino)propyl) 2,3-diphenylsuccinate CCCCN(CCCC)CCCOC(=O)C(C1=CC=CC=C1)C(C2=CC=CC=C2)C(=O)OCCCN(CCCC)CCCC 9.100 3060794 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3060794);DSSTox:(DTXSID60999628) 137506062338 609.463 805 13.423 731135010177842720 731118002077865486 10785 +1 1 0.028 0.042 -466.543 0.941 0.883 154.542 C18H31N5O2S [M + H]+ C18H32N5O2S+ LIKXMLXPRBEJOD InChI=1S/C18H31N5O2S/c1-3-6-19-17(24)23-7-4-18(25,5-8-23)15-14-26-16(20-15)13-22-11-9-21(2)10-12-22/h14,25H,3-13H2,1-2H3,(H,19,24) 4-hydroxy-4-{2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl}-N-propylpiperidine-1-carboxamide CCCNC(=O)N1CCC(CC1)(C2=CSC(=N2)CN3CCN(CC3)C)O 0.400 100646187 COCONUT:(CNP0016013);SUPERNATURAL:(SN0206336);PUBCHEM:(100646187);PUBMED 3145794 382.226 805 13.423 731135201916256939 731118002115614226 10786 +1 1 0.962 0.962 -11.983 1.000 1.000 269.843 C16H29NO [M + H]+ C16H30NO+ BBRMJCAPNGJKEM InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18) N-Isobutyl-(2E,4E)-Dodecadienamide CCCCCCCC=CC=CC(=O)NCC(C)C 5.500 53344169;53344424;6443006;185577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0371595);HMDB:(HMDB0259472);BloodExposome:(185577 6443006);CHEBI:(70101);SUPERNATURAL:(SN0021217);PUBCHEM:(53344169 53344424 6443006 185577);LOTUS:(Q27138440 Q104923007);GNPS:(CCMSLIB00000848721);PUBMED:(null) 292556906 252.232 806 13.428 731135010530164268 731118002191111702 10787 +1 1 0.042 0.042 -369.102 0.999 0.998 29.023 C15H13Br3O3 [M + H]+ C15H14Br3O3+ WKQBSBWZJHIDEB InChI=1S/C15H13Br3O3/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,19-21H,1-2H3 4-[1-(3,5-Dibromo-4-hydroxyphenyl)-1-methylethyl]-6-bromobenzene-1,2-diol CC(C)(C1=CC(=C(C(=C1)Br)O)O)C2=CC(=C(C(=C2)Br)O)Br 5.700 132531569 NORMAN:(NS00007219);PUBCHEM:(132531569) 262146 478.850 806 13.432 731134934751673301 731118002279192090 10788 +1 2 0.101 0.101 -296.855 0.265 0.260 56.392 C26H49NO5 [M + Na]+ C26H49NNaO5+ AQBIVPBUUWFXJR InChI=1S/C26H49NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-27-26(24-32-25,22-30-20-18-28)23-31-21-19-29/h16-17,28-29H,2-15,18-24H2,1H3 2-[[2-heptadec-1-enyl-4-(2-hydroxyethoxymethyl)-5H-1,3-oxazol-4-yl]methoxy]ethanol CCCCCCCCCCCCCCCC=CC1=NC(CO1)(COCCO)COCCO 6.300 154126681 PUBCHEM:(154126681) 2 478.349 806 13.433 731134941181541391 731118002316940830 10790 +1 1 0.074 0.074 -98.851 1.000 1.000 214.654 C12H30N4 [M + Na]+ C12H30N4Na+ LCTDLRBMNCXNTD InChI=1S/C12H30N4/c1-11(13,14)9-7-5-3-4-6-8-10-12(2,15)16/h3-10,13-16H2,1-2H3 Dodecane-2,2,11,11-tetramine CC(CCCCCCCCC(C)(N)N)(N)N 0.800 19938971 PUBCHEM:(19938971) 2 253.236 806 13.435 731134941370285092 731118002358883874 10791 +1 1 0.017 0.017 -369.030 1.000 1.000 147.329 C39H44N2O7 [M + H]+ C39H45N2O7+ SVQMVSCWYACSCP InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3 Thalidasine CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC 6.400 118701099;162996314;162996315;159795;417377 COCONUT:(CNP0269691);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(9512);SUPERNATURAL:(SN0356589);KEGG:(C09656);MESH:(159795);PUBCHEM:(118701099 162996314 162996315 159795 417377);DSSTox:(DTXSID801318210);LOTUS:(Q27108420);PUBMED:(null);KNAPSACK:(SVQMVSCWYACSCP-UHFFFAOYSA-N) 137777643894 653.323 806 13.437 731134966640966899 731118002413409830 10792 +1 1 0.342 0.405 -219.232 1.000 1.000 26.285 C16H29NO [M + Na]+ C16H29NNaO+ ZZRUATRJSMWKIB InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h8-11,15H,4-7,12-14H2,1-3H3,(H,17,18) N-(2-methylpropyl)dodeca-4,6-dienamide CCCCCC=CC=CCCC(=O)NCC(C)C 4.800 162947861 COCONUT:(CNP0218433);SUPERNATURAL:(SN0484643);PUBCHEM:(162947861) 3145730 274.215 806 13.437 731134967043620094 731118002451158570 10793 +1 1 0.603 0.603 -164.895 1.000 1.000 195.470 C24H31NO3 [M + H]+ C24H32NO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 382.238 806 13.437 731134973213441346 731118002518267438 10794 +1 1 -Infinity -Infinity -485.381 1.000 1.000 135.206 C32H64N4O6S [M + H]+ C32H65N4O6S+ ABLSDOFUGPCKQA InChI=1S/C32H64N4O6S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-32(39)42-28-31(34-29(2)37)27-35(30(3)38)43(40,41)26-23-25-36(4,5)6/h31H,7-28H2,1-6H3,(H-,33,34,37,39)/p+1 3-[[2-Acetamido-3-(octadecylcarbamoyloxy)propyl]-acetylsulfamoyl]propyl-trimethylazanium CCCCCCCCCCCCCCCCCCNC(=O)OCC(CN(C(=O)C)S(=O)(=O)CCC[N+](C)(C)C)NC(=O)C 7.600 14834897 PUBCHEM:(14834897) 2 633.463 806 13.439 731135023356345999 731118002568599090 10795 +1 1 0.182 0.182 -116.477 1.000 1.000 284.586 C27H36O3 [M + H]+ C27H37O3+ LBHIBZMBLXNKLE InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3 6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-en-1-yl)dodeca-2,6,10-trienal CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)CCC=C(CCC=C(C)C)C=O 6.500 74051294;23424860;25225126 COCONUT:(CNP0398528);TeroMol:(TKC026510);SUPERNATURAL:(SN0200897);PUBCHEM:(74051294 23424860 25225126);LOTUS:(Q105149265 Q105149267 Q110188554) 279969794 409.274 806 13.439 731134957950368923 731118002618930742 10796 +1 1 0.228 0.228 -200.301 1.000 1.000 153.182 C15H30N2O [M + H]+ C15H31N2O+ RYYMATVCGPEENH InChI=1S/C15H30N2O/c1-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17(2)3/h4H,1,5-14H2,2-3H3,(H,16,18) 10-Undecenamide, N-(2-(dimethylamino)ethyl)- CN(C)CCNC(=O)CCCCCCCCC=C 3.700 97621 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(97621);DSSTox:(DTXSID70234471) 137506062338 255.242 806 13.440 731135023641558682 731118002711205438 10798 +1 1 0.081 0.081 -403.831 1.000 0.999 88.135 C33H31NO6 [M + H]+ C33H32NO6+ YNZPZSLIJWSDSO InChI=1S/C33H31NO6/c1-2-3-19-38-26-17-13-25(14-18-26)31(35)29-30(34(33(37)32(29)36)21-28-10-7-20-39-28)24-11-15-27(16-12-24)40-22-23-8-5-4-6-9-23/h4-18,20,30,35H,2-3,19,21-22H2,1H3 (5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC=C(C=C4)OCC5=CC=CC=C5)O 6.200 16429110;5825349;3434986;98128753;98128754 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429110 5825349 3434986 98128753 98128754) 67108866 538.223 807 13.442 731135015689158232 731118002790897222 10800 +1 1 0.055 0.055 -341.531 1.000 1.000 93.922 C28H37NO5 [M + H]+ C28H38NO5+ PCBBJUKONRHJDY InChI=1S/C28H37NO5/c1-6-31-25-16-21(8-11-24(25)34-18-19(2)3)9-13-27(30)29-28(20(4)5)22-10-12-23-26(17-22)33-15-7-14-32-23/h8-13,16-17,19-20,28H,6-7,14-15,18H2,1-5H3,(H,29,30) N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide CCOC1=C(C=CC(=C1)C=CC(=O)NC(C2=CC3=C(C=C2)OCCCO3)C(C)C)OCC(C)C 6.200 16273832;72032265;25707505;25707506 PUBCHEM:(16273832 72032265 25707505 25707506) 2 468.275 807 13.445 731135005064986094 731118002828645962 10801 +1 1 0.056 0.056 -65.557 1.000 1.000 245.170 C15H24O [M + H]+ C15H25O+ UIMSQVVHHIUQOZ InChI=1S/C15H24O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,8-9,11-12,16H,1,7,10H2,2-5H3 Brickelliol CC(=CCCC(=CC=CC(C)(C=C)O)C)C 4.600 154734787;53441801;162945410;10176834;88426543;11806225 COCONUT:(CNP0215884);NORMAN:(NS00024028);TeroMol:(TKC034526 TKC133594);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0371376);PUBCHEM:(154734787 53441801 162945410 10176834 88426543 11806225);DSSTox:(DTXSID40897436 DTXSID601019610);LOTUS:(Q105273489 Q105273486);KNAPSACK:(UIMSQVVHHIUQOZ-UHFFFAOYSA-N) 137786294290 221.190 807 13.446 731134985326591343 731118002870589006 10802 +1 1 0.782 0.782 -207.483 1.000 1.000 100.915 C31H44N2O4 [M + H]+ C31H45N2O4+ IQEDQEFKHVXVLW InChI=1S/C31H44N2O4/c1-4-5-6-7-9-12-25-26(31(35)33-17-10-8-11-18-33)15-14-24(29(25)30(34)32-20-22(2)3)23-13-16-27-28(19-23)37-21-36-27/h9,12-16,19,22,24-26,29H,4-8,10-11,17-18,20-21H2,1-3H3,(H,32,34) 2-(2H-1,3-benzodioxol-5-yl)-6-(hept-1-en-1-yl)-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide CCCCCC=CC1C(C=CC(C1C(=O)NCC(C)C)C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4 6.500 163021957;11272161;72778320 COCONUT:(CNP0298675);SUPERNATURAL:(SN0152311);PUBCHEM:(163021957 11272161 72778320);LOTUS:(Q105117748 Q105117749) 271581186 509.338 807 13.450 731135092197457943 731118002946086486 10804 +1 1 0.106 0.106 -411.456 1.000 1.000 146.487 C25H29NO3 [M + H]+ C25H30NO3+ RQNGRJHGRKZOEL InChI=1S/C25H29NO3/c27-16-15-26-20-23-11-12-24(28-17-13-21-7-3-1-4-8-21)25(19-23)29-18-14-22-9-5-2-6-10-22/h1-12,19,26-27H,13-18,20H2 2-((3,4-Diphenethoxybenzyl)amino)ethan-1-ol C1=CC=C(C=C1)CCOC2=C(C=C(C=C2)CNCCO)OCCC3=CC=CC=C3 4.500 139535055 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(139535055) 16777218 392.223 807 13.451 731135031153557212 731118002983835226 10805 +1 1 0.671 0.671 -204.691 1.000 1.000 168.704 C20H33NO2 [M + H]+ C20H34NO2+ GBIGUUMWQWNTMS InChI=1S/C20H33NO2/c1-4-5-11-14-19(22)15-12-9-7-6-8-10-13-16-20(23)21-17-18(2)3/h7-10,12-13,15-16,18-19,22H,4-6,11,14,17H2,1-3H3,(H,21,23) 11-hydroxy-N-(2-methylpropyl)hexadeca-2,4,7,9-tetraenamide CCCCCC(C=CC=CCC=CC=CC(=O)NCC(C)C)O 5.000 38346108;38346114;38346120;38346124;75061232 COCONUT:(CNP0069800);PUBCHEM:(38346108 38346114 38346120 38346124 75061232) 2097154 320.259 807 13.454 731134988023528832 731118003021583966 10806 +1 1 0.080 0.080 -470.489 1.000 1.000 204.940 C25H35NO4 [M + H]+ C25H36NO4+ IYRSSYWRXNNHCW InChI=1S/C25H35NO4/c1-15(26-30-17(3)28)21-8-9-22-20-7-6-18-14-19(29-16(2)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6,8,19-20,22-23H,7,9-14H2,1-5H3 {1-[7-(acetyloxy)-9a,11a-dimethyl-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethylidene}amino acetate CC(=NOC(=O)C)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C 4.900 154803786;124868447;124904228;124906192;124906193;124906194;9589565;75356887;16402862;7336725;3089064;25571886;11876385;11898469;11898470;11898471;11898472 COCONUT:(CNP0341554);SUPERNATURAL:(SN0158903);PUBCHEM:(154803786 124868447 124904228 124906192 124906193 124906194 9589565 75356887 16402862 7336725 3089064 25571886 11876385 11898469 11898470 11898471 11898472) 3145730 414.265 808 13.465 731135009859075594 731118003067721314 10807 +1 1 0.520 0.520 -105.127 1.000 1.000 175.453 C17H27NO [M + H]+ C17H28NO+ UQQYVCLEAYOHDN InChI=1S/C17H27NO/c1-15(2)9-7-10-16(3)11-8-12-17(19)18-13-5-4-6-14-18/h8-9,11-12H,4-7,10,13-14H2,1-3H3 (2E,4E)-5,9-dimethyl-1-piperidin-1-yldeca-2,4,8-trien-1-one CC(=CCCC(=CC=CC(=O)N1CCCCC1)C)C 4.500 44561415 PUBCHEM:(44561415);PUBMED:(null) 66 262.217 808 13.466 731135006071619067 731118003155801706 10809 +1 1 0.077 0.077 -318.538 1.000 1.000 42.493 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ BKYALYIJEKWOHD InChI=1S/C38H42N2O6/c1-5-39(6-2)37(43)45-35-29-17-11-18-30(35)22-26-14-10-16-28(34(26)42)24-32-20-12-19-31(36(32)46-38(44)40(7-3)8-4)23-27-15-9-13-25(21-29)33(27)41/h9-20,41-42H,5-8,21-24H2,1-4H3 CCN(CC)C(=O)OC1=C2CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=CC=CC(=C5O)CC1=CC=C2)OC(=O)N(CC)CC)O 8.000 10746467 PUBCHEM:(10746467) 2 645.294 808 13.472 731135025810013864 731118003248076402 10811 +1 1 0.130 0.326 -223.806 1.000 1.000 184.841 C21H35NO2 [M + H]+ C21H36NO2+ ZJWUIYXTOMPSOP InChI=1S/C21H35NO2/c1-17(2)14-21(24)15-20(5)11-7-9-18(3)8-6-10-19(4)12-13-22-16-23/h8,11-12,16-17H,6-7,9-10,13-15H2,1-5H3,(H,22,23) N-(3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10-trien-1-yl)formamide CC(C)CC(=O)CC(=CCCC(=CCCC(=CCNC=O)C)C)C 5.300 162865401 COCONUT:(CNP0128788);TeroMol:(TKC007638);SUPERNATURAL:(SN0472375);PUBCHEM:(162865401) 11534338 334.275 808 13.474 731134963671399629 731118003285825142 10812 +1 1 0.928 0.928 -134.879 1.000 1.000 134.917 C38H42N2O6 [M + H]+ C38H43N2O6+ DJVLRJCLHYIIKH InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2 1-{2,3-bis[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 6.300 163022556;163022557;163187974 COCONUT:(CNP0299365);SUPERNATURAL:(SN0067672);PUBCHEM:(163022556 163022557 163187974);LOTUS:(Q104982839) 271581186 623.312 809 13.481 731135297986790818 731118003340351098 10813 +1 1 0.204 0.204 -106.091 1.000 1.000 215.107 C18H27NO [M + H]+ C18H28NO+ RCGHPLZKUHDGCC InChI=1S/C18H27NO/c1-2-3-4-8-13-17(19-14-9-10-15-19)18(20)16-11-6-5-7-12-16/h5-7,11-12,17H,2-4,8-10,13-15H2,1H3 (2S)-1-phenyl-2-pyrrolidin-1-yloctan-1-one CCCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2 5.100 124519296;124519297;102144506 NORMAN:(NS00017363);CHEBI:(172340);PUBCHEM:(124519296 124519297 102144506) 262178 274.217 809 13.482 731135026791481023 731118003424237186 10815 +1 1 0.424 0.655 -71.935 1.000 1.000 164.915 C22H29NO3 [M + H]+ C22H30NO3+ RPOYGOULCHMVBB InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24) Retrofractamide B CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2 5.420 5372162;585120;12940598 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0219431);HMDB:(HMDB0033449);CHEBI:(174775);SUPERNATURAL:(SN0331785);FooDB:(FDB011487);PUBCHEM:(5372162 585120 12940598);DSSTox:(DTXSID001318630);LOTUS:(Q76305617 Q105242870);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737322 356.223 809 13.482 731135255657874520 731118003466180230 10816 +1 1 0.027 0.027 -323.350 1.000 1.000 121.351 C30H42N2O2 [M + H]+ C30H43N2O2+ ULYAQFDBACQQGC InChI=1S/C30H42N2O2/c1-5-9-13-21(7-3)19-31-25-17-18-26(32-20-22(8-4)14-10-6-2)28-27(25)29(33)23-15-11-12-16-24(23)30(28)34/h11-12,15-18,21-22,31-32H,5-10,13-14,19-20H2,1-4H3 1-[[(2S)-2-ethylhexyl]amino]-4-[[(2R)-2-ethylhexyl]amino]anthracene-9,10-dione CCCCC(CC)CNC1=C2C(=C(C=C1)NCC(CC)CCCC)C(=O)C3=CC=CC=C3C2=O 10.200 92855796;92855797;92855798;188423 NORMAN:(NS00019805);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(92855796 92855797 92855798 188423);DSSTox:(DTXSID2051974) 137506324482 463.333 809 13.482 731134979483925837 731118003503928970 10817 +1 1 0.017 0.017 -208.426 0.998 0.908 9.042 C15H28FNO2 [M + Na]+ C15H28FNNaO2+ ZBPKTLMNPNPKBZ InChI=1S/C15H28FNO2/c1-11(2)13(10-17)14(16)12-3-6-19-15(9-12)4-7-18-8-5-15/h11-14H,3-10,17H2,1-2H3 2-[1,9-Dioxaspiro[5.5]undecan-4-yl(fluoro)methyl]-3-methylbutan-1-amine CC(C)C(CN)C(C1CCOC2(C1)CCOCC2)F 2.100 107443839 PUBCHEM:(107443839) 2 296.199 809 13.483 731134964619312357 731118003541677710 10818 +1 1 0.068 0.068 -394.303 1.000 1.000 186.232 C23H31NO3S [M + H]+ C23H32NO3S+ BEGXPENACHCNCQ InChI=1S/C23H31NO3S/c1-18(2)6-5-7-19(3)14-16-27-22-11-8-21(9-12-22)10-13-23(26)28-17-15-24-20(4)25/h6,8-14H,5,7,15-17H2,1-4H3,(H,24,25) S-(2-acetamidoethyl) (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enethioate CC(=CCCC(=CCOC1=CC=C(C=C1)C=CC(=O)SCCNC(=O)C)C)C 5.400 25211777 PUBCHEM:(25211777);PUBMED:(null) 66 402.211 809 13.483 731135047318404954 731118003583620754 10819 +1 1 0.055 0.070 -321.611 1.000 1.000 133.943 C38H40N2O6 [M + H]+ C38H41N2O6+ DPLLCJFNXPKFPB InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3 Insularine CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6OC)OC)C)OC 6.200 5318445;162952334;10348927 COCONUT:(CNP0223108);SUPERNATURAL:(SN0071953);PUBCHEM:(5318445 162952334 10348927);LOTUS:(Q27263227);KNAPSACK:(DPLLCJFNXPKFPB-UHFFFAOYSA-N) 271581202 621.297 809 13.484 731135125982576889 731118003625563798 10820 +1 1 0.531 0.531 -126.003 1.000 1.000 131.656 C20H29NO [M + H]+ C20H30NO+ DFMHLXSFTOOAHU InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h8-11,14,17H,2-5,12-13,15-16,18-19H2,1H3 Hexadeca-2E,6E,8E-Triene-10-Ynoic Acid Pyrrolidide CCCCCC#CC=CC=CCCC=CC(=O)N1CCCC1 5.400 162859909 COCONUT:(CNP0122859);SUPERNATURAL:(SN0064360);PUBCHEM:(162859909);LOTUS:(Q104978002 Q104978001) 271581186 300.233 809 13.484 731134965785328875 731118003705255582 10822 +1 1 0.431 0.463 -196.957 1.000 1.000 91.389 C20H35NO2 [M + H]+ C20H36NO2+ HBJXRRXWHSHZPU InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23) Alpha-Lea CCC=CCC=CCC=CCCCCCCCC(=O)NCCO 5.000 53394360;5283449;137699648;13912689;44373565 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013624);BloodExposome:(5283449);LIPIDMAPS:(LMFA08040007);SUPERNATURAL:(SN0120988);MESH:(5283449);FooDB:(FDB029601);PUBCHEM:(53394360 5283449 137699648 13912689 44373565);GNPS:(CCMSLIB00003136213);COCONUT:(CNP0324768);NORMAN:(NS00016761);CHEBI:(89605);DSSTox:(DTXSID30694017);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140181246062 322.275 809 13.484 731135011020897843 731118003663312538 10821 +1 1 0.056 0.056 -406.044 0.999 0.945 39.259 C28H42N2O5 [M + H]+ C28H43N2O5+ OBQUKWIVMOIRGG InChI=1S/C28H42N2O5/c1-6-11-20-34-23-12-14-24(15-13-23)35-22-28(31)30(19-18-29(7-2)8-3)26-21-25(32-9-4)16-17-27(26)33-10-5/h12-17,21H,6-11,18-20,22H2,1-5H3 Fenoxedil CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN(CC)CC)C2=C(C=CC(=C2)OCC)OCC 5.600 71731 NORMAN:(NS00050388);CHEBI:(135786);MESH:(71731);PUBCHEM:(71731);DSSTox:(DTXSID30181896 DTXSID50202390);PUBMED:(null) 137439215718 487.317 809 13.485 731134987562155380 731118003743004322 10823 +1 1 0.605 0.605 -126.385 1.000 0.987 124.246 C20H17NO6 [M + H]+ C20H18NO6+ UNJQKAKHASARIO InChI=1S/C20H17NO6/c1-24-13-8-10-11(7-12(13)22)17(23)16-14-9(5-6-21-16)18(25-2)20(27-4)19(26-3)15(10)14/h5-8,22H,1-4H3 5-hydroxy-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one COC1=C(C=C2C(=C1)C3=C(C(=C(C4=C3C(=NC=C4)C2=O)OC)OC)OC)O 3.100 162883599 COCONUT:(CNP0149683);SUPERNATURAL:(SN0375037);PUBCHEM:(162883599) 3145730 368.113 809 13.486 731135015152287308 731118003784947366 10824 +1 1 0.264 0.264 -412.119 1.000 0.233 98.973 C34H43N5O5 [M + Na]+ C34H43N5NaO5+ OIPUQCBBFAAWBA InChI=1S/C34H43N5O5/c40-31-18-24-8-4-5-9-25(24)20-35-34(43)30-19-27(36-26-10-6-7-11-26)21-39(30)32(41)22-38(31)28-14-16-37(17-15-28)33(42)23-44-29-12-2-1-3-13-29/h1-5,8-9,12-13,26-28,30,36H,6-7,10-11,14-23H2,(H,35,43) (5S,7S)-7-(cyclopentylamino)-12-[1-(2-phenoxyacetyl)piperidin-4-yl]-3,9,12-triazatricyclo[13.4.0.05,9]nonadeca-1(19),15,17-triene-4,10,13-trione C1CCC(C1)NC2CC3C(=O)NCC4=CC=CC=C4CC(=O)N(CC(=O)N3C2)C5CCN(CC5)C(=O)COC6=CC=CC=C6 2.600 154813342 PUBCHEM:(154813342) 2 624.316 809 13.488 731135181406110163 731118003822696106 10825 +1 1 0.216 0.216 -318.076 0.812 0.724 3.429 C22H31NO3 [M + K]+ C22H31KNO3+ XIQVNETUBQGFHX InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O 4.200 42640609;9998583;126455963;126455967;6098167;25166862;25166863;25167068;25167069;25167070;25167071;25167269;25167270;164094036;45040171;70128635;36688131;36688132;4634;13422726;206530;91097865;91182898;91397527;44462948;44462949;44462950;44462951;44463209;44463210;44463211;44463212;44463466;44463467;44463468;44463469;44463724;44463725;44463726;44463727;44463728;44463995;44463996;44463997;44463998;44463999;44464256;44464257;44464258;44464259;44464509;44464510;44464511;44464512;44464753;44464754;44464755;44464756;44465016;44465017;44465018;44465019;44465272;44465273;44465274;44465275;44465541;44465542;44465543;44465544;44465545;44465807;44465808;44465809;44465810;44466062;44466063;44466064;44466065;44466066;44466306;44466307;44466308;44466309;44466310;44466311;44466312;44466313;44466573;44466574;44466575;44466576;44466577;44466865;44466866;44466867;44466868;44466869;57901206;57901213;57901207;57901208;57901209;57901211;57901212;57901214;57901215;57901216;57901217;57901218;57901219;57901220;57901221;57901222;57901223;57901224;57901225;57901226;57901227;57901228;57901229;57901230;57901232;57901233;57901234;57901235;57901236;57901237;57901238;57901239;57901240;57901241;57901242;57901243;57901244;57901246;57901247;57901248;57901250;57901251;57901252;57901253;57901254;57901255;57901257;57901258;57901259;57901261;57901262;57901264;57901265;57901266;57901267;57901269;57901271;57901273;57901274;57901275;57901276;57901277;57901278;57901279;57901281;57901282;57901283;57901284;57901286;57901289;57901291;57901292 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015195);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6098167 4634 91505 206530);SUPERNATURAL:(SN0431242);HSDB:(5633-20-5);MESH:(4634);PUBCHEM:(42640609 9998583 126455963 126455967 6098167 25166862 25166863 25167068 25167069 25167070 25167071 25167269 25167270 164094036 45040171 70128635 36688131 36688132 4634 13422726 206530 91097865 91182898 91397527 44462948 44462949 44462950 44462951 44463209 44463210 44463211 44463212 44463466 44463467 44463468 44463469 44463724 44463725 44463726 44463727 44463728 44463995 44463996 44463997 44463998 44463999 44464256 44464257 44464258 44464259 44464509 44464510 44464511 44464512 44464753 44464754 44464755 44464756 44465016 44465017 44465018 44465019 44465272 44465273 44465274 44465275 44465541 44465542 44465543 44465544 44465545 44465807 44465808 44465809 44465810 44466062 44466063 44466064 44466065 44466066 44466306 44466307 44466308 44466309 44466310 44466311 44466312 44466313 44466573 44466574 44466575 44466576 44466577 44466865 44466866 44466867 44466868 44466869 57901206 57901213 57901207 57901208 57901209 57901211 57901212 57901214 57901215 57901216 57901217 57901218 57901219 57901220 57901221 57901222 57901223 57901224 57901225 57901226 57901227 57901228 57901229 57901230 57901232 57901233 57901234 57901235 57901236 57901237 57901238 57901239 57901240 57901241 57901242 57901243 57901244 57901246 57901247 57901248 57901250 57901251 57901252 57901253 57901254 57901255 57901257 57901258 57901259 57901261 57901262 57901264 57901265 57901266 57901267 57901269 57901271 57901273 57901274 57901275 57901276 57901277 57901278 57901279 57901281 57901282 57901283 57901284 57901286 57901289 57901291 57901292);COCONUT:(CNP0337966);NORMAN:(NS00010348 NS00076272 NS00116158);CHEBI:(51329 7856 144551 144552);KEGG:(C07360);DSSTox:(DTXSID0023406 DTXSID3045356 DTXSID30745730 DTXSID30945773 DTXSID401010143 DTXSID901317439);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563997038 396.194 809 13.489 731135111235403985 731118003902387890 10827 +1 1 0.019 0.019 -266.883 1.000 1.000 178.348 C37H40N2O6 [M + H]+ C37H41N2O6+ IIQSJHUEZBTSAT InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 Limacine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 6.100 163130208;163130209;163130210;5317313;5458555;7656034;73481;100257;321937;11902300;11911288 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208359 CNP0445387 CNP0449732);HMDB:(HMDB0242612);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(100257 5458555 73481 321937 7656034);CHEBI:(132893);SUPERNATURAL:(SN0146669);MESH:(73481 100257 321937 5458555 7656034);PUBCHEM:(163130208 163130209 163130210 5317313 5458555 7656034 73481 100257 321937 11902300 11911288);DSSTox:(DTXSID40893498 DTXSID90955479);LOTUS:(Q72478063 Q15410976 Q104402141 Q104403741 Q104390670);PUBMED:(null);KNAPSACK:(IIQSJHUEZBTSAT-UHFFFAOYSA-N) 137798615166 609.297 809 13.490 731135136850018575 731118003944330934 10828 +1 1 0.036 0.036 -570.757 1.000 0.105 113.389 C33H41N5O5 [M + Na]+ C33H41N5NaO5+ IOQJCBWFRPGQBJ InChI=1S/C33H41N5O5/c1-23-19-38(24(2)21-39)32(40)29-11-7-6-10-28(29)27-9-5-4-8-25(27)22-43-30(23)20-36(3)33(41)35-26-12-13-34-31(18-26)37-14-16-42-17-15-37/h4-13,18,23-24,30,39H,14-17,19-22H2,1-3H3,(H,34,35,41) 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-(2-morpholin-4-ylpyridin-4-yl)urea CC1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3COC1CN(C)C(=O)NC4=CC(=NC=C4)N5CCOCC5)C(C)CO 2.900 56835269;56835417;54637740;54637741;54637742;54637743;54637744;54637745 CHEBI:(100542 97163 99144 98482 100613 101432 99838 100852);PUBCHEM:(56835269 56835417 54637740 54637741 54637742 54637743 54637744 54637745) 34 610.300 809 13.490 731135373454903305 731118003986273978 10829 +1 2 0.053 0.053 -283.278 0.085 0.015 70.085 C19H34N2O3 [M + Na]+ C19H34N2NaO3+ DHVABJQLPGGXDY InChI=1S/C19H34N2O3/c22-19(15-7-2-1-3-8-15)17-10-6-12-20(14-17)13-16-9-4-5-11-18(16)21(23)24/h15-18,21,23H,1-14H2/p+1 2-[[3-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]methyl]-N-hydroxycyclohexan-1-amine oxide C1CCC(CC1)C(=O)C2CCC[NH+](C2)CC3CCCCC3[NH+](O)[O-] 0.000 163143713 COCONUT:(CNP0453930);SUPERNATURAL:(SN0194620);PUBCHEM:(163143713) 3145730 361.247 809 13.491 731135018117660270 731118004065965762 10831 +1 1 0.364 0.482 -153.847 1.000 1.000 131.140 C22H31NO3 [M + H]+ C22H32NO3+ DOGZABSTLUIXJO InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24) Piperchabamide D CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 5.817 16041827;73224847 COCONUT:(CNP0135803);SUPERNATURAL:(SN0071013);PUBCHEM:(16041827 73224847);LOTUS:(Q104985984 Q104985983);PUBMED:(null) 271581250 358.238 810 13.494 731135033519144721 731118004225349326 10834 +1 1 0.106 0.106 -424.428 1.000 1.000 94.407 C39H42N2O7 [M + H]+ C39H43N2O7+ LRVALJHYZOUSDW InChI=1S/C39H42N2O7/c1-40-13-11-23-17-31(42-2)34-20-28(23)29(40)15-22-7-9-26(10-8-22)47-33-18-24-16-30-35-27(12-14-41(30)21-25(24)19-32(33)43-3)36(44-4)38(45-5)39(46-6)37(35)48-34/h7-10,17-20,29-30H,11-16,21H2,1-6H3 O-Methyllongiberine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=C6CN7CCC8=C(C7CC6=C5)C(=C(C(=C8OC)OC)OC)O3)OC)OC 6.200 85184167;10556217 COCONUT:(CNP0322208);SUPERNATURAL:(SN0213678);MESH:(10556217);PUBCHEM:(85184167 10556217);LOTUS:(Q105156349);PUBMED:(null);KNAPSACK:(LRVALJHYZOUSDW-UHFFFAOYSA-N) 271581270 651.307 810 13.495 731135139173663003 731118004267292370 10836 +1 1 0.984 0.984 -98.508 1.000 1.000 133.370 C23H33NO3 [M + H]+ C23H34NO3+ DBXHHZYPPITMCW InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25) 12-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)dodeca-2,11-dienamide CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.267 85390999;11079216 COCONUT:(CNP0197636);SUPERNATURAL:(SN0061648);PUBCHEM:(85390999 11079216);LOTUS:(Q104975016 Q104975017) 271581186 372.254 810 13.495 731134990359756172 731118004309235414 10837 +1 1 0.551 0.551 -125.177 1.000 1.000 181.726 C22H41NO2 [M + H]+ C22H42NO2+ PLPMPFMPTZISKM InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h16-19,24H,2-15,20-21H2,1H3,(H,23,25) N-(2-hydroxyethyl)icosa-2,4-dienamide CCCCCCCCCCCCCCCC=CC=CC(=O)NCCO 7.800 21158622;73746140 PUBCHEM:(21158622 73746140) 2 352.321 810 13.495 731134997083225537 731118004359567066 10838 +1 1 0.039 0.039 -318.789 1.000 0.349 9.835 C37H40N2O6 [M + Na]+ C37H40N2NaO6+ IIQSJHUEZBTSAT InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 Limacine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 6.100 163130208;163130209;163130210;5317313;5458555;7656034;73481;100257;321937;11902300;11911288 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208359 CNP0445387 CNP0449732);HMDB:(HMDB0242612);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(100257 5458555 73481 321937 7656034);CHEBI:(132893);SUPERNATURAL:(SN0146669);MESH:(73481 100257 321937 5458555 7656034);PUBCHEM:(163130208 163130209 163130210 5317313 5458555 7656034 73481 100257 321937 11902300 11911288);DSSTox:(DTXSID40893498 DTXSID90955479);LOTUS:(Q72478063 Q15410976 Q104402141 Q104403741 Q104390670);PUBMED:(null);KNAPSACK:(IIQSJHUEZBTSAT-UHFFFAOYSA-N) 137798615166 631.278 810 13.495 731135024371367581 731118004397315806 10839 +1 2 0.114 0.114 -295.796 0.015 0.170 29.857 C27H31N5O [M + Na]+ C27H31N5NaO+ RCEPLTQHRCQLIM InChI=1S/C27H31N5O/c1-19(2)32-17-20(15-28-32)16-31-12-6-9-23(18-31)27(33)29-24-10-5-8-21(13-24)26-14-22-7-3-4-11-25(22)30-26/h3-5,7-8,10-11,13-15,17,19,23,30H,6,9,12,16,18H2,1-2H3,(H,29,33) N-[3-(1H-indol-2-yl)phenyl]-1-[(1-isopropylpyrazol-4-yl)methyl]nipecotamide CC(C)N1C=C(C=N1)CN2CCCC(C2)C(=O)NC3=CC=CC(=C3)C4=CC5=CC=CC=C5N4 3.900 24819222 PUBCHEMANNOTATIONBIO;PUBCHEM:(24819222);PUBMED 16777282 464.241 810 13.496 731135000879070676 731118004481201894 10841 +1 1 0.321 0.321 -384.186 1.000 1.000 159.145 C26H35NO5 [M + H]+ C26H36NO5+ DRFUJDSELNYWMW InChI=1S/C26H35NO5/c1-17(11-13-22(28)27-15-14-19-8-6-5-7-9-19)10-12-20-24(30-3)18(2)21-16-32-26(29)23(21)25(20)31-4/h8,10H,5-7,9,11-16H2,1-4H3,(H,27,28) N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)NCCC3=CCCCC3)OC 4.800 52905519;71963721 COCONUT:(CNP0398585);SUPERNATURAL:(SN0073293);PUBCHEM:(52905519 71963721) 3145730 442.259 810 13.496 731135010085568022 731118004443453154 10840 +1 1 0.081 0.081 -273.763 1.000 1.000 32.512 C13H9Br3O2 [M + H]+ C13H10Br3O2+ CAACPSHFXPZNGM InChI=1S/C13H9Br3O2/c14-9-4-7(1-2-12(9)17)3-8-5-10(15)13(18)11(16)6-8/h1-2,4-6,17-18H,3H2 2,6-dibromo-4-[(3-bromo-4-hydroxyphenyl)methyl]phenol C1=CC(=C(C=C1CC2=CC(=C(C(=C2)Br)O)Br)Br)O 5.200 44446409 COCONUT:(CNP0244525);SUPERNATURAL:(SN0040073);PUBCHEM:(44446409);LOTUS:(Q104950813);PUBMED 271581250 434.824 810 13.496 731135010895068719 731118004518950634 10842 +1 3 0.193 0.193 -256.651 0.319 0.593 50.715 C21H43N3O6 [M + H]+ C21H44N3O6+ SIOKPSSHMCYFMH InChI=1S/C21H43N3O6/c1-4-10-25-16-18-29-20-21-30-19-17-28-15-9-24(7-13-26-11-5-22-2)8-14-27-12-6-23-3/h1,22-23H,5-21H2,2-3H3 N-methyl-2-[2-[2-[2-(methylamino)ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethanamine CNCCOCCN(CCOCCNC)CCOCCOCCOCCOCC#C -1.400 156149891 PUBCHEM:(156149891) 2 434.322 810 13.497 731135026158141107 731118004556699374 10843 +1 1 0.364 0.364 -206.701 1.000 1.000 192.604 C17H23NO [M + H]+ C17H24NO+ JAQUASYNZVUNQP InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3 17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-ol CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O 3.605 17999840;17999863;6556524;76973648;15972750;15975767;5149490;5359272;5360697;5390113;5416975;5483902;5491624;134740188;22525422;124110729;59096431;5518255;5538948;667516;905865;71749779;71966226;138717747;68220684;11043406;11054422;11230637;11425464;45038916;3918;6467;31330;86969;181425;46782056;12116690;11957533;164669489;44327541;24867684 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0014992 HMDB0060552);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5464188 5359272 5360697);SUPERNATURAL:(SN0160356 SN0160357);HSDB:(77-07-6);MESH:(5359272 5360697);PUBCHEM:(17999840 17999863 6556524 76973648 15972750 15975767 5149490 5359272 5360697 5390113 5416975 5483902 5491624 134740188 22525422 124110729 59096431 5518255 5538948 667516 905865 71749779 71966226 138717747 68220684 11043406 11054422 11230637 11425464 45038916 3918 6467 31330 86969 181425 46782056 12116690 11957533 164669489 44327541 24867684);GNPS:(CCMSLIB00000079179 CCMSLIB00000084974);COCONUT:(CNP0141192);NORMAN:(NS00009547 NS00067936);CHEBI:(29133 6444);KEGG:(C08014);DSSTox:(DTXSID00937983 DTXSID10859102 DTXSID301014178 DTXSID301016136 DTXSID3023213 DTXSID60989160 DTXSID701269335 DTXSID801304693);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137564001134 258.185 810 13.498 731135030771875535 731118004632196850 10844 +1 1 0.153 0.153 -130.074 1.000 1.000 78.367 C19H36O3 [M + H]+ C19H37O3+ PEBIXVCZWGYSTN InChI=1S/C19H36O3/c1-2-3-4-5-6-9-12-15-18(20)16-13-10-7-8-11-14-17-19(21)22/h2-17H2,1H3,(H,21,22) 10-Oxo-nonadecanoic acid CCCCCCCCCC(=O)CCCCCCCCC(=O)O 6.246 5312916 CHEBI:(138422);LIPIDMAPS:(LMFA01060128);PUBCHEM:(5312916) 2147483682 313.274 810 13.503 731135001210420702 731118004682528502 10846 +1 1 0.016 0.016 -316.441 1.000 1.000 58.459 C40H50O8 [M + H]+ C40H51O8+ NETLEACGIWNKDI InChI=1S/C40H50O8/c1-19(2)29-35(47)33(45)25-15-23-21(31(43)27(41)17-37(23,5)11-13-39(25,29)7)9-10-22-24-16-26-34(46)36(48)30(20(3)4)40(26,8)14-12-38(24,6)18-28(42)32(22)44/h15-16,19-20,27-28,41-42,47-48H,9-14,17-18H2,1-8H3 Cercosporene E CC(C)C1=C(C(=O)C2=CC3=C(C(=O)C(CC3(CCC21C)C)O)CCC4=C5C=C6C(=O)C(=C(C6(CCC5(CC(C4=O)O)C)C)C(C)C)O)O 5.900 162853559;90670423 COCONUT:(CNP0116242);TeroMol:(TKC017732);SUPERNATURAL:(SN0243490);PUBCHEM:(162853559 90670423);LOTUS:(Q77378506);PUBMED 279969858 659.359 810 13.503 731135020885900921 731118004720277242 10847 +1 1 0.046 0.078 -65.270 1.000 1.000 132.575 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 810 13.505 731135030893510362 731118004766414590 10848 +1 1 -Infinity -Infinity -218.345 1.000 0.967 26.075 C47H64N2O7 [M + Na]+ C47H64N2NaO7+ DHZRWPZKNNWQIV InChI=1S/C47H64N2O7/c1-36(22-14-24-38(3)26-16-28-40(5)30-18-32-42(7)34-55-46(51)48-44(9)53-10)20-12-13-21-37(2)23-15-25-39(4)27-17-29-41(6)31-19-33-43(8)35-56-47(52)49-45(50)54-11/h12-17,20-29,32-33H,9,18-19,30-31,34-35H2,1-8,10-11H3,(H,48,51)(H,49,50,52) CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)COC(=O)NC(=O)OC)C)C)CCC=C(C)COC(=O)NC(=C)OC 14.700 59805024 PUBCHEM:(59805024) 2 791.461 810 13.505 731135011524214332 731118004808357634 10849 +1 1 -Infinity -Infinity -303.137 1.000 0.060 29.245 C15H30N3O3 [M + H]+ C15H31N3O3+ BUMCHWXOHAVEFH InChI=1S/C15H30N3O3/c1-7-17(10-13(19)16-11-21-6)12-8-14(2,3)18(20)15(4,5)9-12/h12H,7-11H2,1-6H3,(H,16,19) CCN(CC(=O)NCOC)C1CC(N(C(C1)(C)C)[O])(C)C 1.300 59041162 PUBCHEM:(59041162) 2 301.236 810 13.506 731135017111027301 731118004846106374 10850 +1 1 -Infinity -Infinity -217.303 0.999 0.500 83.645 C47H64N2O7 [M + H]+ C47H65N2O7+ DHZRWPZKNNWQIV InChI=1S/C47H64N2O7/c1-36(22-14-24-38(3)26-16-28-40(5)30-18-32-42(7)34-55-46(51)48-44(9)53-10)20-12-13-21-37(2)23-15-25-39(4)27-17-29-41(6)31-19-33-43(8)35-56-47(52)49-45(50)54-11/h12-17,20-29,32-33H,9,18-19,30-31,34-35H2,1-8,10-11H3,(H,48,51)(H,49,50,52) CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)COC(=O)NC(=O)OC)C)C)CCC=C(C)COC(=O)NC(=C)OC 14.700 59805024 PUBCHEM:(59805024) 2 769.479 811 13.509 731135032617369350 731118005001295630 10852 +1 1 0.430 0.537 -108.749 1.000 1.000 190.182 C20H26O4 [M + H]+ C20H27O4+ KSRDJVKWHDQVBQ InChI=1S/C20H26O4/c1-15(2)6-5-7-16(3)12-13-24-20(22)11-9-17-8-10-18(21)19(14-17)23-4/h6,8-12,14,21H,5,7,13H2,1-4H3 Neryl ferulate CC(=CCCC(=CCOC(=O)C=CC1=CC(=C(C=C1)O)OC)C)C 4.819 124665136;53386338;76031355 TeroMol:(TKC019390);SUPERNATURAL:(SN0194382);PUBCHEM:(124665136 53386338 76031355);LOTUS:(Q115946688);PUBMED:(null) 277872706 331.191 811 13.512 731135098623131723 731118005043238674 10854 +1 1 0.044 0.044 -750.763 1.000 0.871 79.755 C28H44N6O10 [M + H]+ C28H45N6O10+ JJZXNJHMESRQKZ InChI=1S/C28H44N6O10/c1-13(2)22(27(42)30-11-20(38)33-23(14(3)4)28(43)44)34-24(39)18(10-16-6-8-17(37)9-7-16)31-25(40)19(12-35)32-26(41)21(29)15(5)36/h6-9,13-15,18-19,21-23,35-37H,10-12,29H2,1-5H3,(H,30,42)(H,31,40)(H,32,41)(H,33,38)(H,34,39)(H,43,44) H-Thr-Ser-Tyr-Val-Gly-Val-OH CC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(C(C)O)N -3.200 145998271 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(145998271) 16777218 625.319 811 13.513 731135148371771713 731118005085181718 10855 +1 1 0.476 0.476 -446.055 1.000 1.000 136.801 C40H49N3O6 [M + H]+ C40H50N3O6+ RBRAOIZRWRYBRL InChI=1S/C40H49N3O6/c1-40(2,3)49-39(45)42-19-17-32(29-10-7-9-27(21-29)28-13-16-36-37(22-28)48-26-47-36)34(25-42)38(44)43(31-14-15-31)24-30-23-41(18-8-20-46-4)35-12-6-5-11-33(30)35/h5-7,9-13,16,21-23,31-35H,8,14-15,17-20,24-26H2,1-4H3 tert-butyl (3R,4S)-4-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[cyclopropyl-[[1-(3-methoxypropyl)-3a,7a-dihydroindol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(C(C1)C(=O)N(CC2=CN(C3C2C=CC=C3)CCCOC)C4CC4)C5=CC=CC(=C5)C6=CC7=C(C=C6)OCO7 5.700 70647421 PUBCHEM:(70647421) 2 668.370 811 13.513 731135061331574697 731118005127124762 10856 +1 1 -Infinity -Infinity -423.493 0.434 0.189 45.511 C29H46N4O7Si2 [M + K]+ C29H46KN4O7Si2+ TUHRHXXSZUTALJ InChI=1S/C29H46N4O7Si2/c1-12-13-36-25-24-21(14-37-41(17(4)5,18(6)7)40-42(39-24,19(8)9)20(10)11)38-29(25)33-15-30-22-27(33)31-26(32-28(22)35)23(34)16(2)3/h1,15-21,24-25,29H,13-14H2,2-11H3,(H,31,32,35) 2-(2-Methylpropanoyl)-1,9-dihydro-9-[2-O-(2-propynyl)-3-O,5-O-(tetraisopropylpropanedisiloxane-1,3-diyl)-beta-D-ribofuranosyl]-6H-purin-6-one CC(C)C(=O)C1=NC2=C(C(=O)N1)N=CN2C3C(C4C(O3)CO[Si](O[Si](O4)(C(C)C)C(C)C)(C(C)C)C(C)C)OCC#C 5.593 136880811 PUBCHEM:(136880811) 2 657.257 811 13.514 731135083632689154 731118005206816546 10858 +1 1 0.241 0.241 -252.120 1.000 0.786 52.898 C36H42O10 [M + H]+ C36H43O10+ FOGQAGLJUKZQEX InChI=1S/C36H42O10/c1-14(7-25(38)44-5)12-35(43)22-10-21(22)33(3)23(35)11-20-18(13-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(4)27(17)28(36)26(29(39)30(34)40)15(2)31(41)45-6/h7,16,19,21-24,28,30,37,40,43H,8-13H2,1-6H3 Shizukaol C CC(=CC(=O)OC)CC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O 1.800 77916084;70698108 COCONUT:(CNP0085256);TeroMol:(TKC157007);CHEBI:(69784);SUPERNATURAL:(SN0091097);PUBCHEM:(77916084 70698108);LOTUS:(Q110172855 Q27138126) 279969826 635.287 811 13.514 731135161164398946 731118005164873502 10857 +1 1 0.822 0.822 -107.048 1.000 1.000 170.642 C24H31NO3 [M + H]+ C24H32NO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 382.238 811 13.515 731135031380049643 731118005290702634 10860 +1 1 0.030 0.030 -448.266 1.000 1.000 133.902 C36H44N2O4 [M + H]+ C36H45N2O4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 569.339 811 13.515 731135100401516641 731118005248759590 10859 +1 1 0.046 0.046 -426.372 1.000 1.000 151.760 C23H41NO3 [M + Na]+ C23H41NNaO3+ XRSMWAVRNDEPQX InChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-23(26)21-18-19-22(25)24-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25) octadec-9-enyl (2S)-5-oxopyrrolidine-2-carboxylate CCCCCCCCC=CCCCCCCCCOC(=O)C1CCC(=O)N1 7.500 101316321;86604244;54485082 MESH:(86604244);PUBCHEM:(101316321 86604244 54485082);PUBMED:(null) 70 402.298 811 13.517 731135032516706050 731118005328451374 10861 +1 1 0.180 0.180 -69.080 1.000 1.000 182.592 C15H22O [M - H2O + H]+ C15H21+ JIJQKFPGBBEJNF InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3 Curlone CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 4.000 9815837;14287405;162999608;10921989;196216 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0037068);TeroMol:(TKC042728 TKC136005);BloodExposome:(196216);SUPERNATURAL:(SN0166318);MESH:(196216);FooDB:(FDB016052);PUBCHEM:(9815837 14287405 162999608 10921989 196216);COCONUT:(CNP0273254);CHEBI:(176639);DSSTox:(DTXSID001002746 DTXSID301318158);LOTUS:(Q67879736 Q105129135);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JIJQKFPGBBEJNF-UHFFFAOYSA-N) 138310320254 201.164 811 13.519 731135041739980606 731118005403948854 10863 +1 1 0.399 0.399 -203.006 1.000 1.000 154.946 C23H41NO3 [M + H]+ C23H42NO3+ OBXMQPZPFUXHDL InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h8-9,11-12,20,22H,4-7,10,13-19H2,1-3H3,(H,24,25)(H,26,27) (2S)-3-methyl-2-(octadeca-9,12-dienoylamino)butanoic acid CCCCCC=CCC=CCCCCCCCC(=O)NC(C(C)C)C(=O)O 7.300 52922069;156963055;75955262;89833081;164519638 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0241988);CHEBI:(165540);LIPIDMAPS:(LMFA08020121);PUBCHEM:(52922069 156963055 75955262 89833081 164519638) 2164260906 380.317 811 13.520 731135049012903781 731118005521389378 10866 +1 1 0.998 0.998 -10.134 1.000 1.000 179.587 C23H29NO3 [M + H]+ C23H30NO3+ BADLEYLQAILHPV InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2 Piperundecalidine C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.400 75029709;44453654 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208218);HMDB:(HMDB0030240);CHEBI:(174896);SUPERNATURAL:(SN0020039);PUBCHEM:(75029709 44453654);DSSTox:(DTXSID901316231);LOTUS:(Q104922109 Q76613818);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760866410 368.222 811 13.520 731135015072595524 731118005567526726 10867 +1 1 0.086 0.174 -295.236 1.000 1.000 25.093 C24H35NO4 [M + Na]+ C24H35NNaO4+ NDJDZINMNBVVHS InChI=1S/C24H35NO4/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)9-10-19(26)7-6-8-21(27)29-24(18,22)23(28)25-20/h6,8,12-14,17-20,22,26H,7,9-11H2,1-5H3,(H,25,28) Trichalasin B CC1C2C(NC(=O)C23C(C=C(CCC(CC=CC(=O)O3)O)C)C=C1C)CC(C)C 3.600 163028588;76515104;95790505;95790506;71694481;133562264;57337234 COCONUT:(CNP0306700);CHEBI:(182051);SUPERNATURAL:(SN0242404);PUBCHEM:(163028588 76515104 95790505 95790506 71694481 133562264 57337234);GNPS:(CCMSLIB00000854995 CCMSLIB00000850295);PUBMED:(null) 3149922 424.247 811 13.523 731135049956622187 731118005605275466 10868 +1 1 0.003 0.003 -338.303 1.000 1.000 112.640 C19H42N4O2 [M + Na]+ C19H42N4NaO2+ WOHJJDKENJGXQB InChI=1S/C19H42N4O2/c1-5-8-11-21-14-19(15-22-12-9-6-2,16-23-13-10-7-3)17-25-18(24)20-4/h21-23H,5-17H2,1-4H3,(H,20,24) [3-(butylamino)-2,2-bis(butylaminomethyl)propyl] N-methylcarbamate CCCCNCC(CNCCCC)(CNCCCC)COC(=O)NC 2.500 87800094 PUBCHEM:(87800094) 2 381.320 811 13.523 731135052297043832 731118005647218510 10869 +1 1 0.021 0.036 -464.604 1.000 1.000 155.075 C24H35NO4 [M + H]+ C24H36NO4+ XIYTULCDRXWIHO InChI=1S/C24H35NO4/c1-8-18(4)21(26)15-13-17(3)11-9-10-16(2)12-14-20-19(5)22(27)23(28-6)24(25-20)29-7/h8-9,11-13,21,26H,10,14-15H2,1-7H3,(H,25,27) demethylpiericidin a1 CC=C(C)C(CC=C(C)C=CCC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)O 5.800 163115315;44608045 COCONUT:(CNP0435748);SUPERNATURAL:(SN0431476);PUBCHEM:(163115315 44608045);PUBMED:(null) 3145794 402.265 811 13.524 731135050136977263 731118005722715990 10871 +1 1 0.039 0.039 -505.928 1.000 1.000 112.633 C31H43NO6 [M + H]+ C31H44NO6+ NDYOWPIMXBSPHT InChI=1S/C31H43NO6/c1-5-32-16-29(17-35-2)12-11-24(37-4)31-20-13-19-22(36-3)15-30(34,21(27(31)32)14-23(29)31)25(20)26(19)38-28(33)18-9-7-6-8-10-18/h6-10,19-27,34H,5,11-17H2,1-4H3 11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)O)OC)COC 3.100 154808078;95371484;124714830;5227889;16401104;16465264;4555607;102119993;162985233;98881511;10392112;18477624;98136999 COCONUT:(CNP0257704);TeroMol:(TKC183548 TKC183546 TKC183547);SUPERNATURAL:(SN0242837);MESH:(102119993);PUBCHEM:(154808078 95371484 124714830 5227889 16401104 16465264 4555607 102119993 162985233 98881511 10392112 18477624 98136999);LOTUS:(Q105177794);PUBMED:(null) 279969862 526.317 812 13.526 731135046370492227 731118005764659034 10872 +1 1 0.035 0.035 -289.076 1.000 1.000 115.929 C25H36N2O3 [M + H]+ C25H37N2O3+ AAIIAWIYKLYCQV InChI=1S/C25H36N2O3/c28-24(26-15-5-2-6-16-26)22-11-13-23(14-12-22)30-19-20-8-7-17-27(18-20)25(29)21-9-3-1-4-10-21/h11-14,20-21H,1-10,15-19H2 cyclohexyl-[(3R)-3-[[4-(piperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone C1CCC(CC1)C(=O)N2CCCC(C2)COC3=CC=C(C=C3)C(=O)N4CCCCC4 4.500 53012176;93071790;93071791 PUBCHEM:(53012176 93071790 93071791) 2 413.280 812 13.527 731135054595522435 731118005802407774 10873 +1 1 0.039 0.039 -535.010 0.999 0.999 37.139 C38H53NO2 [M + H]+ C38H54NO2+ HCIBSRZYSCWXEK InChI=1S/C38H53NO2/c39-26-25-36-34(23-24-35(37(36)29-38(40)41)27-32-18-10-4-11-19-32)28-33(22-21-31-16-8-2-9-17-31)20-12-3-7-15-30-13-5-1-6-14-30/h2-4,8-12,16-19,23-24,30,33-37H,1,5-7,13-15,20-22,25-29,39H2,(H,40,41) 2-[6-(2-azaniumylethyl)-2-benzyl-5-[7-cyclohexyl-2-(2-phenylethyl)hept-4-en-1-yl]cyclohex-3-en-1-yl]acetate C1CCC(CC1)CCC=CCC(CCC2=CC=CC=C2)CC3C=CC(C(C3CCN)CC(=O)O)CC4=CC=CC=C4 7.900 163070354;163070355;163070356 COCONUT:(CNP0364413);SUPERNATURAL:(SN0121715);PUBCHEM:(163070354 163070355 163070356) 3145730 556.416 812 13.528 731135069795680200 731118006846789474 10874 +1 2 0.089 0.089 -268.922 0.191 0.980 133.079 C17H34N6O5 [M + H]+ C17H35N6O5+ DNUSZQPRUGOWAT InChI=1S/C17H34N6O5/c1-10(2)7-13(23-16(27)11(19)9-24)17(28)21-8-14(25)22-12(15(20)26)5-3-4-6-18/h10-13,24H,3-9,18-19H2,1-2H3,(H2,20,26)(H,21,28)(H,22,25)(H,23,27) H-Ser-Leu-Gly-Lys-NH2 CC(C)CC(C(=O)NCC(=O)NC(CCCCN)C(=O)N)NC(=O)C(CO)N -2.500 154815513 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(154815513) 16777218 403.268 812 13.528 731135058177458062 731118006888732518 10875 +1 1 0.993 0.993 -13.562 1.000 1.000 157.792 C23H31NO3 [M + H]+ C23H32NO3+ CHOLQJRIMZGPNC InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2 Piperchabamide B C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 5.900 75029710;44453655 COCONUT:(CNP0248946);SUPERNATURAL:(SN0045952);PUBCHEM:(75029710 44453655);LOTUS:(Q104959086 Q104959087);PUBMED:(null) 271581250 370.238 812 13.531 731135190990094948 731118006930675562 10876 +1 1 0.036 0.036 -338.936 0.534 0.007 66.062 C27H31N3O [M + H]+ C27H32N3O+ AMBGVWFHGMEKGZ InChI=1S/C27H31N3O/c1-28(2)18-22-10-6-7-11-24(22)25-12-13-26-23-14-21(17-30(26)27(25)31)16-29(19-23)15-20-8-4-3-5-9-20/h3-13,21,23H,14-19H2,1-2H3 11-benzyl-5-{2-[(dimethylamino)methyl]phenyl}-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one CN(C)CC1=CC=CC=C1C2=CC=C3C4CC(CN(C4)CC5=CC=CC=C5)CN3C2=O 3.600 162868016;73133956;11885338;11885339 COCONUT:(CNP0131811);SUPERNATURAL:(SN0009230);PUBCHEM:(162868016 73133956 11885338 11885339) 3145730 414.255 812 13.531 731135092402978863 731118007006173038 10877 +1 1 0.411 0.411 -87.075 1.000 1.000 154.288 C20H18O4 [M + H]+ C20H19O4+ MBCYWMJVNQFJBS InChI=1S/C20H18O4/c1(3-5-15-7-9-17-19(11-15)23-13-21-17)2-4-6-16-8-10-18-20(12-16)24-14-22-18/h3-12H,1-2,13-14H2 5,5'-[(1E,5E)-1,5-Hexadiene-1,6-diyl]bis(1,3-benzodioxole) C1OC2=C(O1)C=C(C=C2)C=CCCC=CC3=CC4=C(C=C3)OCO4 5.100 15063317 PUBCHEM:(15063317) 2 323.129 812 13.536 731135071196577749 731118007043921778 10879 +1 1 0.119 0.119 -320.526 1.000 0.000 101.918 C35H44N2O4 [M + H]+ C35H45N2O4+ MZPFPFGIXCEUCN InChI=1S/C35H44N2O4/c1-2-34(31-6-3-7-32(38)27-31)35(29-10-8-28(9-11-29)5-4-16-36-17-22-39-23-18-36)30-12-14-33(15-13-30)41-26-21-37-19-24-40-25-20-37/h3,6-15,27,38H,2,4-5,16-26H2,1H3 3-[(Z)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1-[4-(3-morpholin-4-ylpropyl)phenyl]but-1-en-2-yl]phenol CCC(=C(C1=CC=C(C=C1)CCCN2CCOCC2)C3=CC=C(C=C3)OCCN4CCOCC4)C5=CC(=CC=C5)O 6.700 144608975 PUBCHEM:(144608975) 2 557.338 812 13.537 731135276335793361 731118007085864822 10880 +1 1 0.040 0.040 -427.779 1.000 0.889 108.739 C28H37NO5 [M + H]+ C28H38NO5+ PTCAYCKQNKCZJQ InChI=1S/C28H37NO5/c1-5-8-9-11-17(7-3)23-24(27(32)29-26(23)31)25(30)22-18(10-6-2)12-13-19-15-20(28(33)34)14-16(4)21(19)22/h6-7,10,12-13,16,18-22,24H,3,5,8-9,11,14-15H2,1-2,4H3,(H,33,34)(H,29,31,32) oxaleimide j CCCCCC(=C1C(C(=O)NC1=O)C(=O)C2C(C=CC3C2C(CC(C3)C(=O)O)C)C=CC)C=C 5.700 163157657;146684548 COCONUT:(CNP0462556);SUPERNATURAL:(SN0294458);PUBCHEM:(163157657 146684548);LOTUS:(Q105214539) 271581186 468.275 812 13.537 731135092239400994 731118007123613562 10881 +1 1 0.110 0.110 -456.612 1.000 1.000 45.185 C25H33NO4 [M + Na]+ C25H33NNaO4+ FCPSFHNACBPQRB InChI=1S/C25H33NO4/c1-2-3-4-5-8-13-18-30-25-21(19-20-14-11-12-15-22(20)26-25)23(27)16-9-6-7-10-17-24(28)29/h11-12,14-15,19,23,27H,2-5,7-8,10,13,16-18H2,1H3,(H,28,29) Sodium 8-hydroxy-8-(2-octyloxy-quinolin-3-yl)-oct-5-ynoate (9c) CCCCCCCCOC1=NC2=CC=CC=C2C=C1C(CC#CCCCC(=O)O)O 5.900 129010634;129010635 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(129010634 129010635) 16777218 434.231 812 13.538 731135101437509741 731118007173945214 10882 +1 1 0.267 0.267 -202.123 1.000 1.000 181.010 C22H35NO2 [M + H]+ C22H36NO2+ HCBYYVTYBQVKDL InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h10-19,24H,2-9,20-21H2,1H3,(H,23,25) N-eicosapentaenoylethanolamine CCCCCCCCCC=CC=CC=CC=CC=CC(=O)NCCO 6.500 87172187;53869460;21158628 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0260372);BloodExposome:(53869460);PUBCHEM:(87172187 53869460 21158628);PUBMED:(null) 20971594 346.274 812 13.539 731135104600014977 731118007215888258 10883 +1 1 0.064 0.064 -414.583 1.000 1.000 101.679 C25H33NO4 [M + H]+ C25H34NO4+ WQWRBKFAJXADRV InChI=1S/C25H33NO4/c1-17-7-5-8-18(2)21(17)11-12-25(4)26(13-6-14-30-25)24(29)15-19(3)22-10-9-20(27)16-23(22)28/h9-10,15-16,27-28H,1,5-8,11-14H2,2-4H3 3-(2,4-dihydroxyphenyl)-1-{2-methyl-2-[2-(2-methyl-6-methylidenecyclohex-1-en-1-yl)ethyl]-1,3-oxazinan-3-yl}but-2-en-1-one CC1=C(C(=C)CCC1)CCC2(N(CCCO2)C(=O)C=C(C)C3=C(C=C(C=C3)O)O)C 4.200 163057806;89041556 COCONUT:(CNP0344771);SUPERNATURAL:(SN0417559);PUBCHEM:(163057806 89041556) 3145730 412.249 812 13.540 731135099629764694 731118007262025606 10884 +1 2 0.075 0.113 -276.914 0.268 0.162 26.523 C22H36O7 [M + Na]+ C22H36NaO7+ NXCYBYJXCJWMRY InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3 Asebotoxin CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O 0.867 9548612;40469703;23424103;5318531;23618336;23757079;162639128;162873373;162873374;162873375;162873376;162873377;135957137;135957138;135957139;135957140;135957141;16758011;92222826;92222827;10431825;165340049;139253906;98390347;98390348;20842;231125;442034;44381189 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0248654);TeroMol:(TKC120310 TKC151672 TKC007184);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(442034 20842 9548612 231125);SUPERNATURAL:(SN0257625);HSDB:(4720-09-6);MESH:(20842 231125 442034 9548612 135957138 162639128 165340049);PUBCHEM:(9548612 40469703 23424103 5318531 23618336 23757079 162639128 162873373 162873374 162873375 162873376 162873377 135957137 135957138 135957139 135957140 135957141 16758011 92222826 92222827 10431825 165340049 139253906 98390347 98390348 20842 231125 442034 44381189);GNPS:(CCMSLIB00000852643);COCONUT:(CNP0138200);NORMAN:(NS00093891);CHEBI:(182763 5542);KEGG:(C09103);DSSTox:(DTXSID20963769);LOTUS:(Q105186948 Q105186952 Q105186950 Q105186954 Q27106802);PUBCHEMANNOTATIONDRUG;PUBMED;KNAPSACK:(NXCYBYJXCJWMRY-UHFFFAOYSA-N) 137840825214 435.234 812 13.542 731135110597869767 731118007299774346 10885 +1 1 0.003 0.022 -499.258 1.000 0.500 131.441 C26H39NO4 [M + H3N + H]+ C26H43N2O4+ DHUZFIZCHABRRT InChI=1S/C26H39NO4/c1-10-19(5)23(28)20(6)15-18(4)14-17(3)13-16(2)11-12-22-21(7)24(29)25(30-8)26(27-22)31-9/h10-11,14-15,20,23,28H,12-13H2,1-9H3,(H,27,29) 2-((2E,5E,7E,9R,10R,11E)-10-Hydroxy-3,5,7,9,11-Pentamethyltrideca-2,5,7,11-Tetraen-1-Yl)-5,6-Dimethoxy-3-Methylpyridin-4-Ol CC=C(C)C(C(C)C=C(C)C=C(C)CC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)O 6.700 155550074;163190923;102000266;162915423;162915424 COCONUT:(CNP0184576);TeroMol:(TKC172577 TKC172578);SUPERNATURAL:(SN0066126);PUBCHEM:(155550074 163190923 102000266 162915423 162915424);LOTUS:(Q104980871);PUBMED:(null) 279969858 447.322 813 13.542 731135186317640201 731118007337523086 10886 +1 1 0.070 0.070 -333.365 0.746 0.406 39.129 C25H33NO4 [M + K]+ C25H33KNO4+ JVPRHRIFERQAJU InChI=1S/C25H33NO4/c1-24(2)11-17(27)22(18(28)12-24)21(15-7-9-16(10-8-15)26(5)6)23-19(29)13-25(3,4)14-20(23)30/h7-10,21-23H,11-14H2,1-6H3 2-[[4-(Dimethylamino)phenyl](4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione CC1(CC(=O)C(C(=O)C1)C(C2C(=O)CC(CC2=O)(C)C)C3=CC=C(C=C3)N(C)C)C 3.300 1206913 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(1206913);DSSTox:(DTXSID20360971) 137455730690 450.205 813 13.542 731135281457038599 731118007379466130 10887 +1 1 0.074 0.074 -270.292 1.000 1.000 162.909 C25H35NO4 [M + Na]+ C25H35NNaO4+ BQALJTARLSFBPN InChI=1S/C25H35NO4/c1-5-7-8-9-10-11-15-30-25(27)22(19-26)17-21-12-13-23(24(18-21)28-6-2)29-16-14-20(3)4/h12-14,17-18H,5-11,15-16H2,1-4H3 octyl (2Z)-2-cyano-3-{3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoate CCCCCCCCOC(=O)C(=CC1=CC(=C(C=C1)OCC=C(C)C)OCC)C#N 7.400 137669148 PUBCHEM:(137669148) 2 436.246 813 13.546 731135102033100918 731118007488518046 10890 +1 1 0.108 0.108 -448.210 1.000 1.000 105.634 C25H35NO4 [M + H]+ C25H36NO4+ IYRSSYWRXNNHCW InChI=1S/C25H35NO4/c1-15(26-30-17(3)28)21-8-9-22-20-7-6-18-14-19(29-16(2)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6,8,19-20,22-23H,7,9-14H2,1-5H3 {1-[7-(acetyloxy)-9a,11a-dimethyl-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethylidene}amino acetate CC(=NOC(=O)C)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C 4.900 154803786;124868447;124904228;124906192;124906193;124906194;9589565;75356887;16402862;7336725;3089064;25571886;11876385;11898469;11898470;11898471;11898472 COCONUT:(CNP0341554);SUPERNATURAL:(SN0158903);PUBCHEM:(154803786 124868447 124904228 124906192 124906193 124906194 9589565 75356887 16402862 7336725 3089064 25571886 11876385 11898469 11898470 11898471 11898472) 3145730 414.265 813 13.546 731135139970580774 731118007413020566 10888 +1 1 0.017 0.017 -476.448 1.000 1.000 43.197 C26H39NO4 [M + H]+ C26H40NO4+ SDSAVVMPWSOONF InChI=1S/C26H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-25(23(2)28)26(30)31/h4-5,7-8,10-11,13-14,16-17,19-20,23,25,28H,3,6,9,12,15,18,21-22H2,1-2H3,(H,27,29)(H,30,31) N-Docosahexaenoyl Threonine CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C(C)O)C(=O)O 5.300 156963081 HMDB:(HMDB0242022);PUBCHEM:(156963081) 10 430.296 813 13.546 731135289958892939 731118007450769306 10889 +1 1 0.020 0.020 -261.958 1.000 0.896 64.061 C32H44N2O2 [M + H]+ C32H45N2O2+ RESYSBURZWMZOL InChI=1S/C32H44N2O2/c1-25(2)29-17-11-27(12-18-29)15-21-31(35)33-23-9-7-5-6-8-10-24-34-32(36)22-16-28-13-19-30(20-14-28)26(3)4/h11-22,25-26H,5-10,23-24H2,1-4H3,(H,33,35)(H,34,36) 3-(4-propan-2-ylphenyl)-N-[8-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]octyl]prop-2-enamide CC(C)C1=CC=C(C=C1)C=CC(=O)NCCCCCCCCNC(=O)C=CC2=CC=C(C=C2)C(C)C 7.800 4111293;6379288 PUBCHEM:(4111293 6379288) 2 489.348 813 13.546 731135325232989830 731118007534655394 10891 +1 1 0.057 0.057 -540.547 1.000 1.000 109.687 C36H49N3O4 [M + H]+ C36H50N3O4+ XQQXVYDALUIJJU InChI=1S/C36H49N3O4/c1-2-36-16-3-6-26(13-18-36)35(42)30(8-4-17-36)31(40)11-9-25-10-12-32(41)33(22-25)43-21-15-28(23-29-7-5-19-38-29)27-14-20-39-34(37)24-27/h5,7,10,12,14,19,22,24,26,28,30-31,35,38-42H,2-3,6,8-9,11,13,15-16,18,20-21,23,37H2,1H3 CCC12CCCC(CC1)C(C(CC#C2)C(CCC3=CC(=C(C=C3)O)OCCC(CC4=CC=CN4)C5=CCNC(=C5)N)O)O 6.900 163176959;163176960 COCONUT:(CNP0474717);SUPERNATURAL:(SN0437412);PUBCHEM:(163176959 163176960) 3145730 588.381 813 13.548 731135363107555222 731118007576598438 10892 +1 1 0.279 0.279 -65.191 1.000 1.000 282.023 C15H22O [M + H]+ C15H23O+ KOBSLTSXWKEUCB InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3 4,7(11)-Guaiadien-8-One CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C 3.200 50922710;162910300;75582266 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0179091);HMDB:(HMDB0038201);TeroMol:(TKC035373);SUPERNATURAL:(SN0190808);FooDB:(FDB017440);PUBCHEM:(50922710 162910300 75582266);LOTUS:(Q105143741);PUBCHEMANNOTATIONDRUG:(null) 867172362 219.175 814 13.560 731135364684613548 731118007622735786 10893 +1 1 0.715 0.715 -84.686 1.000 1.000 83.394 C25H47NO [M + H]+ C25H48NO+ VVKZDCKMBYJIFY InChI=1S/C25H47NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)26-24-4-2/h4,11-12H,2-3,5-10,13-24H2,1H3,(H,26,27) (Z)-N-prop-2-enyldocos-13-enamide CCCCCCCCC=CCCCCCCCCCCCC(=O)NCC=C 9.800 10499836 PUBCHEM:(10499836) 2 378.374 814 13.562 731135092658831418 731118007673067438 10894 +1 2 -Infinity -Infinity -312.556 0.027 0.092 31.705 C39H71N9O6 [M + H]+ C39H72N9O6+ OXVCKDMIRXNVIQ InChI=1S/C39H71N9O6/c1-5-39(30-52-36(49)12-21-40-15-6-24-46-27-9-18-43-33(46)2,31-53-37(50)13-22-41-16-7-25-47-28-10-19-44-34(47)3)32-54-38(51)14-23-42-17-8-26-48-29-11-20-45-35(48)4/h40-42H,5-32H2,1-4H3 2,2-bis[3-[3-(2-methyl-5,6-dihydro-4H-pyrimidin-1-yl)propylamino]propanoyloxymethyl]butyl 3-[3-(2-methyl-5,6-dihydro-4H-pyrimidin-1-yl)propylamino]propanoate CCC(COC(=O)CCNCCCN1CCCN=C1C)(COC(=O)CCNCCCN2CCCN=C2C)COC(=O)CCNCCCN3CCCN=C3C -0.900 122625506 PUBCHEM:(122625506) 2 762.558 814 13.565 731135141153374510 731118007719204786 10895 +1 1 0.186 0.783 -123.622 1.000 1.000 167.414 C18H29NO [M + H]+ C18H30NO+ YFRGJIVWBMOBIT InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h5-6,8-9,12-15,17H,4,7,10-11,16H2,1-3H3,(H,19,20) Hazaleamide CCC=CCC=CCCC=CC=CC(=O)NCC(C)C 4.900 20839349;5318941;6439588;133682 COCONUT:(CNP0347206);SUPERNATURAL:(SN0449118);MESH:(6439588);PUBCHEM:(20839349 5318941 6439588 133682);LOTUS:(Q104402070 Q105347762 Q105347763);PUBMED:(null) 271581254 276.233 814 13.566 731135093866790983 731118007765342134 10896 +1 1 0.134 0.134 -206.706 1.000 0.333 163.503 C27H34O2 [M + H]+ C27H35O2+ XROIWEWUVSAKIJ InChI=1S/C27H34O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-8,21-24,28-29H,9,11-15,17-18H2,1-2H3 9a,11a-dimethyl-1-(2-phenylethynyl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol CC12CCC(CC1=CCC3C2CCC4(C3CCC4(C#CC5=CC=CC=C5)O)C)O 5.753 4312916;124768891;124768892;124916881;124916882;163059264;163059265;163059266;163059267;99566275;99566276;11867967;11867968;11867969;11867970;2748174 COCONUT:(CNP0347526);PUBCHEM:(4312916 124768891 124768892 124916881 124916882 163059264 163059265 163059266 163059267 99566275 99566276 11867967 11867968 11867969 11867970 2748174) 2097154 391.264 814 13.568 731135206026674901 731118007840839610 10897 +1 1 0.517 0.517 -189.140 1.000 1.000 117.680 C25H37NO3 [M + H]+ C25H38NO3+ KESXSTIZZYHNCT InChI=1S/C25H37NO3/c1-21(2)19-26-25(27)15-13-11-9-7-5-3-4-6-8-10-12-14-22-16-17-23-24(18-22)29-20-28-23/h11-14,16-18,21H,3-10,15,19-20H2,1-2H3,(H,26,27) (3E,13E)-14-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)tetradeca-3,13-dienamide CC(C)CNC(=O)CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.400 10905431 PUBCHEM:(10905431) 2 400.285 814 13.570 731135171910205854 731118007878588350 10898 +1 1 0.191 0.191 -117.849 1.000 0.500 292.597 C27H36O3 [M + H]+ C27H37O3+ LBHIBZMBLXNKLE InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3 6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-en-1-yl)dodeca-2,6,10-trienal CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)CCC=C(CCC=C(C)C)C=O 6.500 74051294;23424860;25225126 COCONUT:(CNP0398528);TeroMol:(TKC026510);SUPERNATURAL:(SN0200897);PUBCHEM:(74051294 23424860 25225126);LOTUS:(Q105149265 Q105149267 Q110188554) 279969794 409.274 814 13.570 731135066461208501 731118007945697218 10899 +1 1 0.403 0.403 -204.324 1.000 1.000 277.871 C27H34O3 [M + H]+ C27H35O3+ ZHKFZFYUBBVZGB InChI=1S/C27H34O3/c1-20(11-7-8-12-21(2)15-10-18-28)13-9-14-22(3)16-17-24-23(4)26(30)25(29)19-27(24,5)6/h7-18,25,29H,19H2,1-6H3 15-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=O)C)C 6.800 102387790;101873878;162868566 COCONUT:(CNP0132487);TeroMol:(TKC164821);SUPERNATURAL:(SN0470446);PUBCHEM:(102387790 101873878 162868566) 11534338 407.259 814 13.573 731135079761346543 731118007996028870 10900 +1 1 0.099 0.239 -229.193 1.000 1.000 146.736 C25H37NO2 [M + H]+ C25H38NO2+ CDRHAUJGAKTFJC InChI=1S/C25H37NO2/c1-2-3-4-5-6-8-14-19-24(27)20-15-9-7-10-16-21-25(28)26-22-23-17-12-11-13-18-23/h6,8,11-14,17-19H,2-5,7,9-10,15-16,20-22H2,1H3,(H,26,28) N-benzyl-9-oxooctadeca-10,12-dienamide CCCCCC=CC=CC(=O)CCCCCCCC(=O)NCC1=CC=CC=C1 6.500 87840170;134812247;91302198 LIPIDMAPS:(LMFA08020209 LMFA08020309 LMFA08020310);PUBCHEM:(87840170 134812247 91302198) 2147483650 384.290 815 13.576 731135164104606068 731118008042166218 10901 +1 1 0.262 0.262 -179.479 1.000 1.000 147.672 C30H42N2O4 [M + H]+ C30H43N2O4+ XNDMTCOUTFTPFJ InChI=1S/C30H42N2O4/c1-2-3-6-11-22-12-14-24(29(33)31-16-7-4-8-17-31)28(30(34)32-18-9-5-10-19-32)27(22)23-13-15-25-26(20-23)36-21-35-25/h12-15,20,22,24,27-28H,2-11,16-19,21H2,1H3 1-[6-(2H-1,3-benzodioxol-5-yl)-5-pentyl-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carbonyl]piperidine CCCCCC1C=CC(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C(=O)N5CCCCC5 5.800 11225675;72758677 COCONUT:(CNP0236730);SUPERNATURAL:(SN0434780);PUBCHEM:(11225675 72758677);LOTUS:(Q105331576 Q105331577) 271581186 495.323 815 13.579 731135107598942371 731118008088303566 10902 +1 1 0.575 0.575 -72.881 1.000 1.000 229.941 C16H27NO [M + H]+ C16H28NO+ UAIYHWLHQSKQLW InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3 1-[(2E,4E)-2,4-Dodecadienoyl]Pyrrolidine CCCCCCCC=CC=CC(=O)N1CCCC1 4.800 85361471;10999431 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0115800);HMDB:(HMDB0038841);CHEBI:(70093);SUPERNATURAL:(SN0365030);FooDB:(FDB018276);PUBCHEM:(85361471 10999431);DSSTox:(DTXSID801244924);LOTUS:(Q27138431 Q105268838);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(UAIYHWLHQSKQLW-UHFFFAOYSA-N) 138297737338 250.217 815 13.581 731135108836262073 731118008134440914 10903 +1 1 0.516 0.516 -105.882 1.000 1.000 141.628 C20H29NO [M + H]+ C20H30NO+ DFMHLXSFTOOAHU InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h8-11,14,17H,2-5,12-13,15-16,18-19H2,1H3 Hexadeca-2E,6E,8E-Triene-10-Ynoic Acid Pyrrolidide CCCCCC#CC=CC=CCCC=CC(=O)N1CCCC1 5.400 162859909 COCONUT:(CNP0122859);SUPERNATURAL:(SN0064360);PUBCHEM:(162859909);LOTUS:(Q104978002 Q104978001) 271581186 300.233 815 13.584 731135166646354303 731118008176383958 10904 +1 1 0.060 0.060 -767.393 1.000 0.000 105.547 C41H44N2O6 [M + H]+ C41H45N2O6+ GRNIIDHVCJYQIT InChI=1S/C41H44N2O6/c1-49-41(48)31-17-10-15-29(20-31)21-33-23-34(22-28-13-6-3-7-14-28)43(40(33)47)26-35(44)24-32(19-27-11-4-2-5-12-27)39(46)42-38-36-18-9-8-16-30(36)25-37(38)45/h2-18,20,32-35,37-38,44-45H,19,21-26H2,1H3,(H,42,46) methyl 3-[[(3S,5R)-5-benzyl-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzoate COC(=O)C1=CC=CC(=C1)CC2CC(N(C2=O)CC(CC(CC3=CC=CC=C3)C(=O)NC4C(CC5=CC=CC=C45)O)O)CC6=CC=CC=C6 5.600 16075424;18293405;44395214 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16075424 18293405 44395214);PUBMED:(null) 16777282 661.328 815 13.587 731135146832462137 731118008256075742 10906 +1 1 0.088 0.088 -391.932 1.000 1.000 116.179 C25H29NO3 [M + H]+ C25H30NO3+ RQNGRJHGRKZOEL InChI=1S/C25H29NO3/c27-16-15-26-20-23-11-12-24(28-17-13-21-7-3-1-4-8-21)25(19-23)29-18-14-22-9-5-2-6-10-22/h1-12,19,26-27H,13-18,20H2 2-((3,4-Diphenethoxybenzyl)amino)ethan-1-ol C1=CC=C(C=C1)CCOC2=C(C=C(C=C2)CNCCO)OCCC3=CC=CC=C3 4.500 139535055 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(139535055) 16777218 392.223 815 13.587 731135157636989260 731118008293824482 10907 +1 1 0.360 0.372 -215.080 1.000 1.000 171.181 C22H37NO2 [M + H]+ C22H38NO2+ LGEQQWMQCRIYKG InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25) Anandamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO 5.400 124586195;124586196;102602081;53394057;53394404;87622240;87304147;5281969;5353408;154481757;129661216;129847455;129848753;137699489;136212607;92266980;25141437;90885917;153694819;11068072;2185;91385809;122196579;44256596;44421510;24762159 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0004080 HMDB0247676);BloodExposome:(5281969 2185);LIPIDMAPS:(LMFA08040001 LMFA08040044 LMFA08040056);SUPERNATURAL:(SN0204609);MESH:(5281969);PUBCHEM:(124586195 124586196 102602081 53394057 53394404 87622240 87304147 5281969 5353408 154481757 129661216 129847455 129848753 137699489 136212607 92266980 25141437 90885917 153694819 11068072 2185 91385809 122196579 44256596 44421510 24762159);COCONUT:(CNP0226272);NORMAN:(NS00015003);METACYC:(CPD-7598);CHEBI:(2700 178530 107655);KEGG:(C11695);DSSTox:(DTXSID00693996 DTXSID301017453);LOTUS:(Q27185978 Q410228);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139912808814 348.290 815 13.588 731135160698831191 731118008335767526 10908 +1 1 0.932 0.932 -91.275 1.000 1.000 131.601 C19H29NO [M + H]+ C19H30NO+ TWCMDSRVYIRBCV InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3 1-(piperidin-1-yl)tetradeca-2,4,8,11-tetraen-1-one CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1 4.600 11403481;72833752 COCONUT:(CNP0206162);SUPERNATURAL:(SN0361600);PUBCHEM:(11403481 72833752);LOTUS:(Q105265720);PUBMED:(null) 271581250 288.233 816 13.595 731135162129088877 731118008381904874 10909 +1 1 0.190 0.190 -252.618 1.000 1.000 159.197 C34H42N2O4 [M + H]+ C34H43N2O4+ URSYZWWVQGHFOC InChI=1S/C34H42N2O4/c37-30-14-12-28(24-26(30)10-16-32(39)35-20-6-2-7-21-35)34(18-4-1-5-19-34)29-13-15-31(38)27(25-29)11-17-33(40)36-22-8-3-9-23-36/h10-17,24-25,37-38H,1-9,18-23H2 (E)-3-[2-hydroxy-5-[1-[4-hydroxy-3-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]cyclohexyl]phenyl]-1-piperidin-1-ylprop-2-en-1-one C1CCC(CC1)(C2=CC(=C(C=C2)O)C=CC(=O)N3CCCCC3)C4=CC(=C(C=C4)O)C=CC(=O)N5CCCCC5 6.900 77834488;70370155 PUBCHEM:(77834488 70370155) 2 543.323 816 13.598 731135079518076901 731118008474179570 10911 +1 1 0.885 0.956 -20.519 1.000 1.000 162.909 C23H37NO [M + H]+ C23H38NO+ ZIEPIRVCAKINMK InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,9,12-tetraen-1-one CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1 6.800 156602813;75528923 COCONUT:(CNP0087010);SUPERNATURAL:(SN0471026);PUBCHEM:(156602813 75528923) 3145730 344.295 816 13.598 731135082223403004 731118008520316918 10912 +1 1 0.035 0.035 -325.897 1.000 1.000 50.611 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ PRNTZDBJAWWXBB InChI=1S/C34H42N2O4/c1-3-5-8-26-34-15-11-21(24(30(34)32(38)40-26)17-20-12-16-36-27(35)18-20)22-9-10-23-25(39-31(37)28(23)29(22)34)19-33(4-2)13-6-7-14-33/h8,12,18-19,21-22,29,36H,3-7,9-11,13-17,35H2,1-2H3 CCCC=C1C23CCC(C4C2C5=C(CC4)C(=CC6(CCCC6)CC)OC5=O)C(=C3C(=O)O1)CC7=CCNC(=C7)N 6.500 163157515;163157516 COCONUT:(CNP0462466);SUPERNATURAL:(SN0293304);PUBCHEM:(163157515 163157516) 3145730 565.305 816 13.599 731135086312849420 731118008562259962 10913 +1 1 0.009 0.009 -555.551 1.000 1.000 109.259 C36H44N2O6 [M + H]+ C36H45N2O6+ QBWLXOCQPOYMME InChI=1S/C36H44N2O6/c37-19-27-11-15-31(16-12-27)23-43-33(25-41-21-29-7-3-1-4-8-29)35(39)36(40)34(26-42-22-30-9-5-2-6-10-30)44-24-32-17-13-28(20-38)14-18-32/h1-18,33-36,39-40H,19-26,37-38H2 2,5-Bis[[4-(aminomethyl)phenyl]methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol C1=CC=C(C=C1)COCC(C(C(C(COCC2=CC=CC=C2)OCC3=CC=C(C=C3)CN)O)O)OCC4=CC=C(C=C4)CN 2.200 3011270;18358283 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(3011270 18358283);PUBMED:(null) 16777282 601.328 816 13.600 731135092956627004 731118008604203006 10914 +1 1 0.599 0.697 -50.286 1.000 1.000 166.895 C22H30O3 [M + H]+ C22H31O3+ QUYGEGSOVYMIEU InChI=1S/C22H30O3/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-20(22(24)25)13-14-21(19)23/h7,9,11,13-15,23H,5-6,8,10,12H2,1-4H3,(H,24,25) 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzoic acid CC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C 6.700 54248366;44559229;10914851 COCONUT:(CNP0328970);TeroMol:(TKC024751 TKC105886);SUPERNATURAL:(SN0315906);PUBCHEM:(54248366 44559229 10914851);LOTUS:(Q105228500 Q105228495 Q105228499 Q105228498);PUBMED:(null);KNAPSACK:(QUYGEGSOVYMIEU-UHFFFAOYSA-N) 279969874 343.227 816 13.602 731135122409029863 731118008692283398 10916 +1 1 0.039 0.039 -498.508 1.000 1.000 109.415 C30H41NO5 [M + H]+ C30H42NO5+ GNNQINKXWHFSIK InChI=1S/C30H41NO5/c1-5-31-16-28(2)12-11-23(36-27(32)17-9-7-6-8-10-17)30-19-13-18-21(34-3)15-29(33,24(19)25(18)35-4)20(26(30)31)14-22(28)30/h6-10,18-26,33H,5,11-16H2,1-4H3 11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-16-yl benzoate CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC)OC)O)OC(=O)C7=CC=CC=C7)C 3.800 21769910;163189678;73834231 COCONUT:(CNP0105302);SUPERNATURAL:(SN0110465);PUBCHEM:(21769910 163189678 73834231);LOTUS:(Q105012951 Q105012954) 271581186 496.306 816 13.603 731135105652785292 731118008776169486 10918 +1 1 0.034 0.034 -475.174 1.000 0.846 154.131 C41H46N2O7 [M + H]+ C41H47N2O7+ ITIIXFMHUJLFHC InChI=1S/C41H46N2O7/c1-5-28-11-7-9-13-33(28)39(32-12-8-6-10-27(32)4)42-37(44)24-43-23-34(30-16-19-35-36(22-30)50-25-49-35)38(41(45)46)40(43)29-14-17-31(18-15-29)48-21-20-47-26(2)3/h6-19,22,26,34,38-40H,5,20-21,23-25H2,1-4H3,(H,42,44)(H,45,46) 1-[[(2-Ethyl-2'-methylbenzhydryl)carbamoyl]methyl]-2beta-[4-(2-isopropoxyethoxy)phenyl]-4beta-(1,3-benzodioxole-5-yl)pyrrolidine-3alpha-carboxylic acid CCC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6 4.700 100950180;10723203 PUBCHEM:(100950180 10723203) 2 679.338 816 13.603 731135136694829316 731118008738420746 10917 +1 1 0.262 0.262 -486.055 1.000 1.000 64.904 C29H44O7 [M + H]+ C29H45O7+ ZATCITUCUVCCTI InChI=1S/C29H44O7/c1-5-8-10-12-22-35-28-24(17-19-27(31)32-4)16-18-25(29(28)36-23-13-11-9-6-2)33-20-14-15-21-34-26(30)7-3/h7,16-19H,3,5-6,8-15,20-23H2,1-2,4H3 Methyl 3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate CCCCCCOC1=C(C=CC(=C1OCCCCCC)OCCCCOC(=O)C=C)C=CC(=O)OC 8.000 58785397;72423391 PUBCHEM:(58785397 72423391) 2 505.317 816 13.605 731135106940436631 731118008813918226 10919 +1 1 0.001 0.001 -331.621 0.994 0.913 15.074 C14H28FNO2 [M + Na]+ C14H28FNNaO2+ DZZVKCOVFYFNHX InChI=1S/C14H28FNO2/c1-3-16(11-7-10-15)12-13-18-14(17-2)8-5-4-6-9-14/h3-13H2,1-2H3 N-ethyl-3-fluoro-N-[2-(1-methoxycyclohexyl)oxyethyl]propan-1-amine CCN(CCCF)CCOC1(CCCCC1)OC 2.800 25217743;57694921 PUBCHEM:(25217743 57694921) 2 284.199 816 13.607 731135208618754807 731118008990079010 10923 +1 1 0.506 0.506 -120.246 1.000 1.000 189.675 C17H27NO [M + H]+ C17H28NO+ UQQYVCLEAYOHDN InChI=1S/C17H27NO/c1-15(2)9-7-10-16(3)11-8-12-17(19)18-13-5-4-6-14-18/h8-9,11-12H,4-7,10,13-14H2,1-3H3 (2E,4E)-5,9-dimethyl-1-piperidin-1-yldeca-2,4,8-trien-1-one CC(=CCCC(=CC=CC(=O)N1CCCCC1)C)C 4.500 44561415 PUBCHEM:(44561415);PUBMED:(null) 66 262.217 816 13.608 731135167497798037 731118009044604966 10924 +1 1 0.113 0.113 -249.222 1.000 0.990 15.550 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ FDABVSXGAMFQQH InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 Magnolin CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC 6.000 25201442;90658565;71773384;159911;362563;440585;46931116;12300056 PUBCHEMANNOTATIONBIO:(null);BloodExposome:(362563);SUPERNATURAL:(SN0082427);MESH:(159911 362563 440585 12300056);PUBCHEM:(25201442 90658565 71773384 159911 362563 440585 46931116 12300056);COCONUT:(CNP0176880);NORMAN:(NS00094048);METACYC:(BERBAMUNINE CPD-8925);PLANTCYC:(CPD-8925 BERBAMUNINE);CHEBI:(5568 16777 57894 6642);KEGG:(C06511 C06515 C05177);DSSTox:(DTXSID00964072 DTXSID70175719 DTXSID901318718);LOTUS:(Q104993470 Q27107286 Q27106808 Q27269570 Q27102072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(FDABVSXGAMFQQH-UHFFFAOYSA-N) 137765456246 619.279 817 13.609 731135212418794285 731118009128491054 10926 +1 1 0.357 0.357 -132.608 1.000 1.000 198.298 C36H40N2O6 [M + H]+ C36H41N2O6+ UUGAYUWHUOLBOI InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)33-27(10-4-3-9-25-12-15-29-31(21-25)43-23-41-29)28(34(33)36(40)38-19-7-2-8-20-38)14-11-26-13-16-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,33-34H,1-2,5-8,17-20,23-24H2 1-{2-[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-3-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 5.700 163031944;11319351;72799582 COCONUT:(CNP0310785);SUPERNATURAL:(SN0380292);PUBCHEM:(163031944 11319351 72799582);LOTUS:(Q105279305 Q105279306) 271581186 597.297 817 13.609 731135403926522063 731118009090742314 10925 +1 1 0.082 0.082 -444.652 1.000 1.000 73.966 C36H42N2O6 [M + H]+ C36H43N2O6+ SMTKYORFZSFAQI InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3 2-[4-[2-[2-(6-Methoxynaphthalen-2-yl)propanoyloxy]ethyl]piperazin-1-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC 6.600 13458845;24840401 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(13458845 24840401);DSSTox:(DTXSID40243131) 137506062338 599.313 817 13.610 731135219934987114 731118009166239794 10927 +1 1 0.913 0.913 -76.838 1.000 1.000 153.212 C24H31NO3 [M + H]+ C24H32NO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 382.238 817 13.613 731135177157280181 731118009287874618 10930 +1 1 0.922 0.922 -327.866 0.998 0.985 39.904 C37H68NO9P [M + H]+ C37H69NO9P+ GGBGGCZKJQNIML InChI=1S/C37H68NO9P/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-28-36(40)44-33-35(34-46-48(42,43)45-32-30-38(2,3)4)47-37(41)29-26-23-20-17-14-15-18-21-24-27-31-39/h18,21,24,27,31,35H,5-17,19-20,22-23,25-26,28-30,32-34H2,1-4H3/p+1 [3-hexadecanoyloxy-2-[(9E,11E)-13-oxotrideca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC=O 9.500 101206054;102572979;11735142;11735143 PUBCHEM:(101206054 102572979 11735142 11735143) 2 702.471 817 13.613 731135222900360078 731118009325623358 10931 +1 1 0.075 0.075 -446.845 1.000 1.000 164.783 C32H38N2O4 [M + H]+ C32H39N2O4+ JZTJDWCXFRJPHL InChI=1S/C32H38N2O4/c1-3-5-7-23-32-12-10-20(21(28(32)31(36)37-23)14-17-11-13-34-24(33)15-17)22-16-19-9-8-18(6-4-2)29-25(19)26(27(22)32)30(35)38-29/h7,11,15,19-20,22,27,34H,3-6,8-10,12-14,16,33H2,1-2H3 CCCC=C1C23CCC(C4C2C5=C6C(C4)CCC(=C6OC5=O)CCC)C(=C3C(=O)O1)CC7=CCNC(=C7)N 4.700 163141668;163141669 COCONUT:(CNP0452624);SUPERNATURAL:(SN0179773);PUBCHEM:(163141668 163141669) 3145730 515.291 817 13.613 731135263232787573 731118009367566402 10932 +1 1 0.072 0.085 -147.253 1.000 1.000 104.779 C19H36O3 [M + H]+ C19H37O3+ NNUFZSSGONRIJT InChI=1S/C19H36O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h3-17H2,1-2H3 methyl 9-oxooctadecanoate CCCCCCCCCC(=O)CCCCCCCC(=O)OC 6.100 536966 COCONUT:(CNP0252541);SUPERNATURAL:(SN0250541);PUBCHEM:(536966) 3145730 313.274 817 13.619 731135177664790976 731118009405315142 10933 +1 1 0.820 0.820 -246.923 1.000 1.000 48.081 C23H33NO3 [M + Na]+ C23H33NNaO3+ DBXHHZYPPITMCW InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25) 12-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)dodeca-2,11-dienamide CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.267 85390999;11079216 COCONUT:(CNP0197636);SUPERNATURAL:(SN0061648);PUBCHEM:(85390999 11079216);LOTUS:(Q104975016 Q104975017) 271581186 394.236 817 13.619 731135188813251126 731118009443063882 10934 +1 1 0.105 0.105 -329.579 1.000 0.999 159.255 C24H31NO2 [M + H]+ C24H32NO2+ ZXYRJSONMMEXEV InChI=1S/C24H31NO2/c1-26-23-12-8-20(9-13-23)19-22(21-10-14-24(27-2)15-11-21)7-6-18-25-16-4-3-5-17-25/h8-15,19H,3-7,16-18H2,1-2H3 COC1=CC=C(C=C1)C=C(CCCN2CCCCC2)C3=CC=C(C=C3)OC 5.900 7053084;6378267;5704609;2748372 COCONUT:(CNP0478671);SUPERNATURAL:(SN0483315);PUBCHEM:(7053084 6378267 5704609 2748372) 3145730 366.243 817 13.621 731135167116116361 731118009531144270 10935 +1 1 0.094 0.094 -464.215 1.000 1.000 97.043 C26H37NO4 [M + H]+ C26H38NO4+ GUFHEIAUPRGDNQ InChI=1S/C26H37NO4/c1-22(2,3)23(4,28)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27-18(24)13-15-7-8-16(29-5)20(31-21)19(15)25/h7-8,17-18,21,27-28H,9-14H2,1-6H3 4,4,4-trideuterio-2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-bis(trideuteriomethyl)butan-2-ol CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)OC)O4)OC)O 3.686 95162657;134308522;101194970;161907286;157430407;9979970;6712749;118081116;118083818;118245132;161109900;161109904;163596898;118368917;118490352;118490357;58320677;101750304;102378997;59270389;59273481;89947163;70642530;46193340;129031083;129031086;71750523;158066916;11373716;130206700;130206742;13324145;13324146;13324147;13324148;90352184;57864703 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(95162657 134308522 101194970 161907286 157430407 9979970 6712749 118081116 118083818 118245132 161109900 161109904 163596898 118368917 118490352 118490357 58320677 101750304 102378997 59270389 59273481 89947163 70642530 46193340 129031083 129031086 71750523 158066916 11373716 130206700 130206742 13324145 13324146 13324147 13324148 90352184 57864703);DSSTox:(DTXSID40673055) 137506062338 428.280 817 13.621 731135272988738755 731118009573087314 10936 +1 1 0.052 0.094 -70.492 1.000 1.000 115.775 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 817 13.622 731135273101984974 731118009665362006 10937 +1 1 0.097 0.097 -621.623 0.979 0.159 178.222 C39H59NO6 [M + Na]+ C39H59NNaO6+ ZZTZAXRKLSYQRV InChI=1S/C39H59NO6/c1-3-4-5-16-33(43)22-21-32-20-19-31-14-7-6-13-30(31)15-12-18-36(29(2)42)40-37(35(32)26-34(44)28-41)17-8-9-23-39(27-38(45)46)24-10-11-25-39/h6-7,13-14,21-22,29,33-34,36-37,40-44H,3-5,8-11,16-20,23-28H2,1-2H3,(H,45,46) 2-(1-{4-[7-(2,3-dihydroxypropyl)-4-(1-hydroxyethyl)-8-(3-hydroxyoct-1-en-1-yl)-1,2-didehydro-3,4,5,6,9,10-hexahydro-5-benzazacyclododecin-6-yl]butyl}cyclopentyl)acetic acid CCCCCC(C=CC1=C(C(NC(CC#CC2=CC=CC=C2CC1)C(C)O)CCCCC3(CCCC3)CC(=O)O)CC(CO)O)O 4.200 163065322;163065323;163065324 COCONUT:(CNP0356459);SUPERNATURAL:(SN0484712);PUBCHEM:(163065322 163065323 163065324) 3145730 660.424 817 13.622 731135867841713764 731118009724082266 10938 +1 1 0.032 0.032 -569.245 1.000 0.992 170.091 C40H44N2O6 [M + H]+ C40H45N2O6+ GQKBYZPVKVXMJL InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48) (2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-YL]-2,5-bis(2-phenylethyl)hexanediamide C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O 5.200 5327434;102303146;69272666;449129;489758;489761;46936462;44343021 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00069675);PUBCHEM:(5327434 102303146 69272666 449129 489758 489761 46936462 44343021);PUBMED:(null) 17039426 649.328 817 13.623 731135965313145333 731118009812162658 10940 +1 1 0.031 0.031 -238.508 1.000 1.000 96.248 C24H37NO4 [M - H2O + H]+ C24H36NO3+ OPZBEXPNUSOFBO InChI=1S/C24H37NO4/c1-2-3-10-15-22(27)17-12-8-9-13-18-23(28)16-11-6-4-5-7-14-19-24(29)25-20-21-26/h4-7,9,11,13-14,16,18-19,22,26-28H,2-3,8,10,12,15,17,20-21H2,1H3,(H,25,29) 10,17-dihydroxy-N-(2-hydroxyethyl)docosa-2,4,6,8,10,12-hexaenamide CCCCCC(CCCC=CC=C(C=CC=CC=CC=CC(=O)NCCO)O)O 4.700 89264141 PUBCHEM:(89264141) 2 386.269 817 13.625 731135229229564889 731118009849911398 10941 +1 1 0.986 0.986 -54.283 1.000 1.000 144.497 C23H33NO3 [M + H]+ C23H34NO3+ DBXHHZYPPITMCW InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25) 12-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)dodeca-2,11-dienamide CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.267 85390999;11079216 COCONUT:(CNP0197636);SUPERNATURAL:(SN0061648);PUBCHEM:(85390999 11079216);LOTUS:(Q104975016 Q104975017) 271581186 372.254 818 13.626 731135114687316188 731118009896048746 10942 +1 1 0.015 0.015 -531.605 1.000 0.999 20.400 C24H37NO4 [M + Na]+ C24H37NNaO4+ PHYQKWIULCXYSF InChI=1S/C24H37NO4/c1-5-24(28-4)11-10-22(15-29-24)17-8-6-16-7-9-18-19(21(26)27-3)12-23(22,20(16)18)14-25(2)13-17/h17-19H,5-15H2,1-4H3 Yuzurine CCC1(CCC2(CO1)C3CCC4=C5C2(CC(C5CC4)C(=O)OC)CN(C3)C)OC 2.500 102267541;162946384;162946385;162946386;162946387 COCONUT:(CNP0216938);SUPERNATURAL:(SN0285937);PUBCHEM:(102267541 162946384 162946385 162946386 162946387);LOTUS:(Q105209311 Q104399784 Q105209312);KNAPSACK:(PHYQKWIULCXYSF-UHFFFAOYSA-N) 271581202 426.262 818 13.627 731135230286529508 731118009971546222 10943 +1 1 0.081 0.081 -248.287 1.000 1.000 112.158 C24H37NO4 [M + H]+ C24H38NO4+ OPZBEXPNUSOFBO InChI=1S/C24H37NO4/c1-2-3-10-15-22(27)17-12-8-9-13-18-23(28)16-11-6-4-5-7-14-19-24(29)25-20-21-26/h4-7,9,11,13-14,16,18-19,22,26-28H,2-3,8,10,12,15,17,20-21H2,1H3,(H,25,29) 10,17-dihydroxy-N-(2-hydroxyethyl)docosa-2,4,6,8,10,12-hexaenamide CCCCCC(CCCC=CC=C(C=CC=CC=CC=CC(=O)NCCO)O)O 4.700 89264141 PUBCHEM:(89264141) 2 404.280 818 13.628 731135234803794945 731118010009294962 10945 +1 1 0.050 0.050 -496.504 1.000 1.000 103.861 C25H38ClNO5 [M + K]+ C25H38ClKNO5+ ABBPFXQJIWUCKF InChI=1S/C25H38ClNO5/c1-4-5-6-7-9-12-21(30-2)13-10-8-11-14-24(28)27-19-20(18-26)15-23-16-22(31-3)17-25(29)32-23/h8,10,16-18,21H,4-7,9,11-15,19H2,1-3H3,(H,27,28) Malyngamide T CCCCCCCC(CC=CCCC(=O)NCC(=CCl)CC1=CC(=CC(=O)O1)OC)OC 5.700 21626044;163001664;637236;643677;73812994 COCONUT:(CNP0275507);CHEBI:(187313);SUPERNATURAL:(SN0000823);PUBCHEM:(21626044 163001664 637236 643677 73812994);DSSTox:(DTXSID001046192);LOTUS:(Q77521688);KNAPSACK:(ABBPFXQJIWUCKF-UHFFFAOYSA-N) 137710534706 506.205 818 13.629 731135173940249002 731118010088986746 10947 +1 1 0.058 0.058 -344.419 0.948 0.801 68.563 C23H38N2O4 [M + H]+ C23H39N2O4+ VKIGEMQNRQJTHS InChI=1S/C23H38N2O4/c1-17(2)15-18-10-11-21(27)25(18)22(28)16-19(29-6)12-14-24-20(26)9-7-8-13-23(3,4)5/h10-11,16-18H,7-9,12-15H2,1-6H3,(H,24,26) Ypaoamide B CC(C)CC1C=CC(=O)N1C(=O)C=C(CCNC(=O)CCCCC(C)(C)C)OC 4.200 162815700;132506205 COCONUT:(CNP0073009);SUPERNATURAL:(SN0392616);PUBCHEM:(162815700 132506205);DSSTox:(DTXSID101047662);LOTUS:(Q105287773);PUBMED:(null) 137710534722 407.289 818 13.629 731135279515075822 731118010051238006 10946 +1 1 0.035 0.035 -435.710 1.000 1.000 138.213 C36H44N2O4 [M + H]+ C36H45N2O4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 569.338 818 13.630 731135489129614311 731118010130929790 10948 +1 1 0.155 0.155 -266.019 1.000 1.000 191.165 C24H29NO3 [M + H]+ C24H30NO3+ JHOJPPWDSHVWBL InChI=1S/C24H29NO3/c1-18-2-4-19(5-3-18)6-7-20-12-14-25(15-13-20)24(26)11-9-21-8-10-22-23(16-21)28-17-27-22/h2-5,8,10,16,20H,6-7,9,11-15,17H2,1H3 3-(1,3-Benzodioxol-5-yl)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one CC1=CC=C(C=C1)CCC2CCN(CC2)C(=O)CCC3=CC4=C(C=C3)OCO4 5.000 24567139 PUBCHEM:(24567139) 2 380.223 818 13.632 731135884845422360 731118010214815878 10950 +1 1 -Infinity -Infinity -334.849 0.999 0.965 32.589 C34H67N5O8 [M + H]+ C34H68N5O8+ JDSJSKASBROHLN InChI=1S/C34H67N5O8/c1-31(2,3)44-27(40)36-20-17-24-37(28(41)45-32(4,5)6)22-15-16-23-39(30(43)47-34(10,11)12)26-18-25-38(21-14-13-19-35)29(42)46-33(7,8)9/h13-26,35H2,1-12H3,(H,36,40) tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate CC(C)(C)OC(=O)NCCCN(CCCCN(CCCN(CCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 4.800 10995997 PUBCHEM:(10995997) 2 674.506 818 13.633 731135489519684594 731118010256758922 10951 +1 2 0.007 0.007 -265.702 0.077 0.074 2.901 C20H32FNO4 [M + K]+ C20H32FKNO4+ KHWNUDNYRRTICH InChI=1S/C20H32FNO4/c1-14(24-7)15-8-10-16(11-9-15)17(12-13-21)25-20(5,6)22-18(23)26-19(2,3)4/h8-11,14,17H,12-13H2,1-7H3,(H,22,23) tert-butyl N-[2-[(1S)-3-fluoro-1-[4-(1-methoxyethyl)phenyl]propoxy]propan-2-yl]carbamate CC(C1=CC=C(C=C1)C(CCF)OC(C)(C)NC(=O)OC(C)(C)C)OC 3.800 142806701 PUBCHEM:(142806701) 2 408.194 818 13.634 731135191359193712 731118010344839314 10953 +1 1 0.033 0.033 -323.880 1.000 1.000 69.412 C34H38O11 [M + Na]+ C34H38NaO11+ NOINMLWUCQNRLT InChI=1S/C34H38O11/c1-19(35)41-28-27(44-31(39)22-14-10-7-11-15-22)26-24(43-25(37)17-16-21-12-8-6-9-13-21)18-23-30(42-20(2)36)34(26,45-32(23,3)4)33(5,40)29(28)38/h6-17,23-24,26-30,38,40H,18H2,1-5H3 2,6-Diacetoxy-1-benzoyloxy-9-cinnamoyloxy-3,4-dihydroxydihydro-alpha-agarofuran CC(=O)OC1C(C2C(CC3C(C2(C(C1O)(C)O)OC3(C)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C5=CC=CC=C5 3.300 102157852 TeroMol:(TKC071243);PUBCHEM:(102157852) 8388610 645.233 818 13.635 731135239300088876 731118010411948182 10954 +1 1 0.043 0.043 -316.127 1.000 1.000 124.600 C34H38O11 [M + H]+ C34H39O11+ NOINMLWUCQNRLT InChI=1S/C34H38O11/c1-19(35)41-28-27(44-31(39)22-14-10-7-11-15-22)26-24(43-25(37)17-16-21-12-8-6-9-13-21)18-23-30(42-20(2)36)34(26,45-32(23,3)4)33(5,40)29(28)38/h6-17,23-24,26-30,38,40H,18H2,1-5H3 2,6-Diacetoxy-1-benzoyloxy-9-cinnamoyloxy-3,4-dihydroxydihydro-alpha-agarofuran CC(=O)OC1C(C2C(CC3C(C2(C(C1O)(C)O)OC3(C)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C5=CC=CC=C5 3.300 102157852 TeroMol:(TKC071243);PUBCHEM:(102157852) 8388610 623.251 818 13.636 731135180693078471 731118010491639962 10955 +1 1 0.994 0.994 -32.475 1.000 1.000 201.391 C18H31NO [M + H]+ C18H32NO+ RVYUTDKHUFWTFC InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E,8Z-Trienoic Acid Isobutylamide CCCCCC=CCCC=CC=CC(=O)NCC(C)C 5.600 86017492;87126446;73355665 COCONUT:(CNP0382644);SUPERNATURAL:(SN0336745);PUBCHEM:(86017492 87126446 73355665);LOTUS:(Q105246393 Q104196998);PUBMED:(null) 271581250 278.248 818 13.636 731135182354022877 731118010533583006 10957 +1 1 0.402 0.402 -168.035 1.000 1.000 186.891 C22H35NO2 [M + H]+ C22H36NO2+ HCBYYVTYBQVKDL InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h10-19,24H,2-9,20-21H2,1H3,(H,23,25) N-eicosapentaenoylethanolamine CCCCCCCCCC=CC=CC=CC=CC=CC(=O)NCCO 6.500 87172187;53869460;21158628 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0260372);BloodExposome:(53869460);PUBCHEM:(87172187 53869460 21158628);PUBMED:(null) 20971594 346.275 818 13.637 731135185763992045 731118010609080482 10958 +1 1 0.147 0.147 -194.612 1.000 1.000 40.470 C32H56N2O2 [M + H]+ C32H57N2O2+ WRTGRSUPDOLPAO InChI=1S/C32H56N2O2/c1-5-9-13-17-25-33(26-18-14-10-6-2)31(35)29-21-23-30(24-22-29)32(36)34(27-19-15-11-7-3)28-20-16-12-8-4/h21-24H,5-20,25-28H2,1-4H3 1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-dicarboxamide CCCCCCN(CCCCCC)C(=O)C1=CC=C(C=C1)C(=O)N(CCCCCC)CCCCCC 10.200 4603855 PUBCHEM:(4603855) 2 501.442 818 13.641 731135167908839833 731118010722326702 10962 +1 1 0.949 0.949 -14.920 1.000 1.000 190.804 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 819 13.643 731135188700004898 731118010764269746 10963 +1 1 0.175 0.175 -326.453 1.000 0.983 104.628 C28H35NO5 [M + H]+ C28H36NO5+ GINWEYUMJHXEPY InChI=1S/C28H35NO5/c1-4-5-6-7-8-9-10-11-18-33-23-15-13-22(14-16-23)27-29-24(28(30)34-27)19-21-12-17-25(31-2)26(20-21)32-3/h12-17,19-20H,4-11,18H2,1-3H3 2-(4-Decoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one CCCCCCCCCCOC1=CC=C(C=C1)C2=NC(=CC3=CC(=C(C=C3)OC)OC)C(=O)O2 8.000 5861420;3561810 SUPERNATURAL:(SN0106694);PUBCHEM:(5861420 3561810) 1048578 466.259 819 13.646 731135187156501015 731118010843961530 10965 +1 1 0.346 0.346 -333.006 1.000 0.919 109.605 C39H48N2O7 [M + H]+ C39H49N2O7+ LLNJDBQSKVZIMK InChI=1S/C39H48N2O7/c1-44-32-13-11-28(23-34(32)47-30-7-3-4-8-30)36(25-40)15-19-38(43,20-16-36)39(46-27-42)21-17-37(26-41,18-22-39)29-12-14-33(45-2)35(24-29)48-31-9-5-6-10-31/h11-14,23-24,27,30-31,43H,3-10,15-22H2,1-2H3 [4-Cyano-1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-hydroxycyclohexyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl] formate COC1=C(C=C(C=C1)C2(CCC(CC2)(C3(CCC(CC3)(C#N)C4=CC(=C(C=C4)OC)OC5CCCC5)OC=O)O)C#N)OC6CCCC6 6.500 88202184 PUBCHEM:(88202184) 2 657.354 819 13.647 731135202423767735 731118010890098878 10966 +1 1 0.227 0.227 -143.365 1.000 1.000 73.491 C15H29NO [M + H]+ C15H30NO+ CSMJMAQKBKGDQX InChI=1S/C15H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17/h2-14H2,1H3 Tetradecyl isocyanate CCCCCCCCCCCCCCN=C=O 7.700 3485710 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3485710);DSSTox:(DTXSID40392931);PUBMED:(null) 137506062402 240.233 819 13.648 731135342899398454 731118010944624834 10967 +1 1 0.993 0.993 -12.251 1.000 1.000 155.976 C23H31NO3 [M + H]+ C23H32NO3+ CHOLQJRIMZGPNC InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2 Piperchabamide B C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 5.900 75029710;44453655 COCONUT:(CNP0248946);SUPERNATURAL:(SN0045952);PUBCHEM:(75029710 44453655);LOTUS:(Q104959086 Q104959087);PUBMED:(null) 271581250 370.238 819 13.649 731135197310911099 731118010994956486 10968 +1 1 0.132 0.132 -74.736 1.000 1.000 189.210 C15H24O [M - H2O + H]+ C15H23+ VMTKSTKUXUTCLL InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,16H,7-11H2,2-5H3 CC1=C(C(CCC1)(C)C)CCC(C)(C#C)O 3.100 1551451;1755742;223682 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247843);BloodExposome:(1551451);PUBCHEM:(1551451 1755742 223682);DSSTox:(DTXSID20279175);PUBMED:(null) 137459925066 203.180 819 13.649 731135198279795344 731118011045288138 10969 +1 1 0.304 0.861 -151.693 1.000 1.000 159.170 C20H35NO2 [M + H]+ C20H36NO2+ HBJXRRXWHSHZPU InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23) Alpha-Lea CCC=CCC=CCC=CCCCCCCCC(=O)NCCO 5.000 53394360;5283449;137699648;13912689;44373565 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013624);BloodExposome:(5283449);LIPIDMAPS:(LMFA08040007);SUPERNATURAL:(SN0120988);MESH:(5283449);FooDB:(FDB029601);PUBCHEM:(53394360 5283449 137699648 13912689 44373565);GNPS:(CCMSLIB00003136213);COCONUT:(CNP0324768);NORMAN:(NS00016761);CHEBI:(89605);DSSTox:(DTXSID30694017);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140181246062 322.275 819 13.650 731135203715613378 731118011087231182 10970 +1 1 0.026 0.026 -562.239 1.000 0.989 91.569 C35H44N2O4 [M + H]+ C35H45N2O4+ MNMKWXKMBABJBV InChI=1S/C35H44N2O4/c1-2-3-11-27-25-14-13-24-23-15-17-35(31(24)30(25)33(38)40-27)28(12-7-10-21-8-5-4-6-9-21)41-34(39)32(35)26(23)19-22-16-18-37-29(36)20-22/h11-12,16,20-21,23-24,31,37H,2-10,13-15,17-19,36H2,1H3 CCCC=C1C2=C(C3C(CC2)C4CCC35C(=CCCC6CCCCC6)OC(=O)C5=C4CC7=CCNC(=C7)N)C(=O)O1 6.900 163148678;163148679 COCONUT:(CNP0457007);SUPERNATURAL:(SN0230346);PUBCHEM:(163148678 163148679) 3145730 557.338 819 13.652 731135802267964297 731118011129174226 10971 +1 1 0.079 0.079 -283.026 1.000 0.999 19.582 C30H58N2O2 [M + H]+ C30H59N2O2+ AHEIHMMVWYYVPE InChI=1S/C30H58N2O2/c1-3-5-7-9-11-13-15-17-20-24-28(33)31-30(26-22-19-23-27-30)32-29(34)25-21-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3,(H,31,33)(H,32,34) N-[1-(dodecanoylamino)cyclohexyl]dodecanamide CCCCCCCCCCCC(=O)NC1(CCCCC1)NC(=O)CCCCCCCCCCC 12.000 18475196 PUBCHEM:(18475196) 2 479.458 819 13.655 731135185919181305 731118011166922966 10972 +1 1 0.165 0.258 -379.880 1.000 1.000 127.373 C31H37NO5 [M + H]+ C31H38NO5+ RTPOSLANUKFJHD InChI=1S/C31H37NO5/c1-19-8-9-20(2)23(15-19)18-36-27-11-10-25-21(3)26(30(34)37-29(25)22(27)4)16-28(33)32-14-13-31(35)12-6-5-7-24(31)17-32/h8-11,15,24,35H,5-7,12-14,16-18H2,1-4H3 3-[2-(4a-hydroxy-decahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one CC1=CC(=C(C=C1)C)COC2=C(C3=C(C=C2)C(=C(C(=O)O3)CC(=O)N4CCC5(CCCCC5C4)O)C)C 4.800 6571292;16400818;42235347;3497180;1766697 COCONUT:(CNP0371705);SUPERNATURAL:(SN0334973);PUBCHEM:(6571292 16400818 42235347 3497180 1766697) 3145730 504.275 819 13.657 731135198585979541 731118011204671706 10973 +1 1 -Infinity -Infinity -253.529 1.000 1.000 195.215 C10H23N2O2 [M + H]+ C10H24N2O2+ QBVJVHCAXOSFOO InChI=1S/C10H23N2O2/c1-4-8(11)6-14-10(13)9(12)5-7(2)3/h7-11,13H,4-6,12H2,1-3H3 CCC(COC(C(CC(C)C)N)O)[NH] 0.400 59565238 PUBCHEM:(59565238) 2 204.183 820 13.659 731135203992437448 731118011242420446 10974 +1 1 0.195 0.195 -324.949 1.000 1.000 159.853 C28H37NO5 [M + H]+ C28H38NO5+ PCBBJUKONRHJDY InChI=1S/C28H37NO5/c1-6-31-25-16-21(8-11-24(25)34-18-19(2)3)9-13-27(30)29-28(20(4)5)22-10-12-23-26(17-22)33-15-7-14-32-23/h8-13,16-17,19-20,28H,6-7,14-15,18H2,1-5H3,(H,29,30) N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide CCOC1=C(C=CC(=C1)C=CC(=O)NC(C2=CC3=C(C=C2)OCCCO3)C(C)C)OCC(C)C 6.200 16273832;72032265;25707505;25707506 PUBCHEM:(16273832 72032265 25707505 25707506) 2 468.275 820 13.660 731135209696690939 731118011284363490 10975 +1 1 0.846 0.846 -157.049 1.000 0.024 85.895 C24H31NO3 [M + Na]+ C24H31NNaO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 404.221 820 13.661 731135217082860367 731118011326306534 10976 +1 1 0.018 0.018 -412.908 1.000 1.000 127.634 C25H37NO4 [M + H]+ C25H38NO4+ GIIZNNXWQWCKIB InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O 3.900 9812133;6604001;40466949;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104514;89104515;89104516;89104517;89104518;89104519;89104520;89104521;89104522;89104523;89104531;89104525;89104526;89104527;89104528;89104529;89104530;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552;89104553;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;45040387;10788224;59827440;10938665;5152;164517217 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015073);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6604001 5152);SUPERNATURAL:(SN0106538);HSDB:(89365-50-4);MESH:(5152);PUBCHEM:(9812133 6604001 40466949 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104514 89104515 89104516 89104517 89104518 89104519 89104520 89104521 89104522 89104523 89104531 89104525 89104526 89104527 89104528 89104529 89104530 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552 89104553 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 45040387 10788224 59827440 10938665 5152 164517217);COCONUT:(CNP0338076);NORMAN:(NS00010340);METACYC:(CPD-23557);CHEBI:(64064 64063 64062);KEGG:(C07241);DSSTox:(DTXSID20449038 DTXSID6023571);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563999086 416.280 820 13.664 731135191782818420 731118011364055274 10977 +1 1 0.097 0.097 -410.087 1.000 1.000 119.423 C26H35NO5 [M + H]+ C26H36NO5+ DRFUJDSELNYWMW InChI=1S/C26H35NO5/c1-17(11-13-22(28)27-15-14-19-8-6-5-7-9-19)10-12-20-24(30-3)18(2)21-16-32-26(29)23(21)25(20)31-4/h8,10H,5-7,9,11-16H2,1-4H3,(H,27,28) N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)NCCC3=CCCCC3)OC 4.800 52905519;71963721 COCONUT:(CNP0398585);SUPERNATURAL:(SN0073293);PUBCHEM:(52905519 71963721) 3145730 442.259 820 13.664 731135197935862405 731118011410192622 10978 +1 1 0.170 0.170 -310.487 1.000 1.000 149.448 C27H40N2O4 [M + H]+ C27H41N2O4+ IDXOHNKKJPWXGM InChI=1S/C27H40N2O4/c1-6-8-10-12-16-21(3)26(31)28-19-15-14-18-23-24(33-5)20-25(30)29(23)27(32)22(4)17-13-11-9-7-2/h1-2,20-23H,8-19H2,3-5H3,(H,28,31) doscadenamide a CC(CCCCC#C)C(=O)NCCCCC1C(=CC(=O)N1C(=O)C(C)CCCCC#C)OC 4.800 155596661;155596675;155596689;155596702;163136554;146683245;164941819;164941830;164941834 COCONUT:(CNP0449407);SUPERNATURAL:(SN0143024);MESH:(146683245);PUBCHEM:(155596661 155596675 155596689 155596702 163136554 146683245 164941819 164941830 164941834);LOTUS:(Q110168901);PUBMED 271581254 457.307 820 13.665 731135205678547658 731118011452135666 10979 +1 1 0.152 0.152 -319.634 1.000 0.999 155.375 C23H29NO2 [M + H]+ C23H30NO2+ GNSJLHJUKJLCHK InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25) 4-(cis-4-Menthan-8-yloxy)benzanilide CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3 6.000 134935 TeroMol:(TKC084321);BloodExposome:(134935);MESH:(134935);PUBCHEM:(134935);PUBMED:(null) 12582982 352.228 820 13.668 731135211361829638 731118011540216058 10981 +1 1 0.154 0.244 -352.387 1.000 0.995 39.899 C25H33NO4 [M + Na]+ C25H33NNaO4+ LXWQRNTZFGLEAV InChI=1S/C25H33NO4/c1-16-7-6-11-25(2,3)19(16)9-8-18(27)14-20-22-17(10-12-26(20)4)13-21-23(24(22)28-5)30-15-29-21/h8-9,13,20H,6-7,10-12,14-15H2,1-5H3 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one CC1=C(C(CCC1)(C)C)C=CC(=O)CC2C3=C(C4=C(C=C3CCN2C)OCO4)OC 4.200 4029202;7081862;162878097;162878098;6345813;5933669;3826926;1403196;1403197 COCONUT:(CNP0143556);TeroMol:(TKC166456 TKC166455);SUPERNATURAL:(SN0218413);PUBCHEM:(4029202 7081862 162878097 162878098 6345813 5933669 3826926 1403196 1403197) 11534338 434.231 820 13.669 731135257423676515 731118011582159102 10982 +1 1 -Infinity -Infinity -343.484 1.000 1.000 54.472 C32H63N5O7 [M + H]+ C32H64N5O7+ BRABBAOTFRDHKP InChI=1S/C32H63N5O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-29(38)25-33-19-21-36(27-31(41)42)23-24-37(28-32(43)44)22-20-34-26-30(39)40/h33-34H,2-28H2,1H3,(H,35,38)(H,39,40)(H,41,42)(H,43,44) 2-[2-[Carboxymethyl-[2-[carboxymethyl-[2-[[2-(octadecylamino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid CCCCCCCCCCCCCCCCCCNC(=O)CNCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O -0.400 132196097 PUBCHEM:(132196097) 2 630.480 820 13.669 731135212079055654 731118011628296450 10983 +1 1 0.100 0.100 -371.655 1.000 0.998 56.582 C26H35NO5 [M + Na]+ C26H35NNaO5+ NHFAXISHLPUFFJ InChI=1S/C26H35NO5/c1-4-5-14-31-22-10-9-20-17(2)21(25(29)32-24(20)18(22)3)15-23(28)27-13-12-26(30)11-7-6-8-19(26)16-27/h9-10,19,30H,4-8,11-16H2,1-3H3 3-[2-(4a-hydroxy-decahydroisoquinolin-2-yl)-2-oxoethyl]-7-butoxy-4,8-dimethyl-2H-chromen-2-one CCCCOC1=C(C2=C(C=C1)C(=C(C(=O)O2)CC(=O)N3CCC4(CCCCC4C3)O)C)C 3.800 4357286;6571491;16400999;42235354;1767255 COCONUT:(CNP0382016);SUPERNATURAL:(SN0245447);PUBCHEM:(4357286 6571491 16400999 42235354 1767255) 3145730 464.241 820 13.670 731135223533699994 731118011670239494 10984 +1 1 0.038 0.038 -409.231 1.000 1.000 110.417 C25H36N2O2 [M + H]+ C25H37N2O2+ VNQIFVJQDABIJA InChI=1S/C25H36N2O2/c1-6-21(7-2)20-29-25(22-14-10-8-11-15-22,23-16-12-9-13-17-23)24(28)27(5)19-18-26(3)4/h8-17,21H,6-7,18-20H2,1-5H3 N-[2-(dimethylamino)ethyl]-2-(2-ethylbutoxy)-N-methyl-2,2-diphenylacetamide CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(C)CCN(C)C 4.900 19154 BloodExposome:(19153);PUBCHEM:(19154);DSSTox:(DTXSID50957176) 137443147778 397.286 820 13.670 731135282522391841 731118011712182538 10985 +1 1 0.040 0.040 -638.676 1.000 0.990 9.410 C25H37NO4 [M + Na]+ C25H37NNaO4+ GIIZNNXWQWCKIB InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O 3.900 9812133;6604001;40466949;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104514;89104515;89104516;89104517;89104518;89104519;89104520;89104521;89104522;89104523;89104531;89104525;89104526;89104527;89104528;89104529;89104530;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552;89104553;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;45040387;10788224;59827440;10938665;5152;164517217 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015073);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6604001 5152);SUPERNATURAL:(SN0106538);HSDB:(89365-50-4);MESH:(5152);PUBCHEM:(9812133 6604001 40466949 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104514 89104515 89104516 89104517 89104518 89104519 89104520 89104521 89104522 89104523 89104531 89104525 89104526 89104527 89104528 89104529 89104530 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552 89104553 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 45040387 10788224 59827440 10938665 5152 164517217);COCONUT:(CNP0338076);NORMAN:(NS00010340);METACYC:(CPD-23557);CHEBI:(64064 64063 64062);KEGG:(C07241);DSSTox:(DTXSID20449038 DTXSID6023571);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563999086 438.262 820 13.671 731135283449333037 731118011749931278 10986 +1 1 0.210 0.210 -159.032 1.000 1.000 148.429 C21H29NO [M + H]+ C21H30NO+ PLZPNDCQEAWSSK InChI=1S/C21H29NO/c1-8-9-10-11-12-13-18(23)22-16-14-21(15-17-22,19(2,3)4)20(5,6)7/h14-17H2,1-7H3 1-(4,4-Ditert-butylpiperidin-1-yl)octa-2,4,6-triyn-1-one CC#CC#CC#CC(=O)N1CCC(CC1)(C(C)(C)C)C(C)(C)C 5.600 59794630 PUBCHEM:(59794630) 2 312.233 820 13.672 731135259655046254 731118011796068626 10987 +1 1 0.063 0.063 -311.377 1.000 0.959 75.207 C36H44O11 [M + H]+ C36H45O11+ ZWNXPOPOKSRNHA InChI=1S/C36H44O11/c1-19-16-17-35(9,10)34(42)32(46-25(7)39)31(45-24(6)38)21(3)30(43-22(4)27-14-12-11-13-15-27)28-29(44-23(5)37)20(2)18-36(28,33(19)41)47-26(8)40/h11-17,19-20,28-32H,3-4,18H2,1-2,5-10H3 3a,10,11-tris(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-13-[(1-phenylethenyl)oxy]-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H,13H,13aH-cyclopenta[12]annulen-1-yl acetate CC1CC2(C(C1OC(=O)C)C(C(=C)C(C(C(=O)C(C=CC(C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=C)C3=CC=CC=C3)OC(=O)C 4.900 162859325;162859326 COCONUT:(CNP0122294);TeroMol:(TKC163412);SUPERNATURAL:(SN0482212);PUBCHEM:(162859325 162859326) 11534338 653.298 820 13.673 731135808802689989 731118011833817366 10988 +1 1 0.171 0.171 -442.770 1.000 1.000 257.061 C38H53N3O3 [M + H]+ C38H54N3O3+ JPPMEGAGBRKHNN InChI=1S/C38H53N3O3/c1-25(41-17-15-40(16-18-41)19-20-42)37-11-9-33(2,3)23-27(37)31-28(43)21-30-34(4)22-26(24-39)32(44)38(13-14-38)29(34)7-8-35(30,5)36(31,6)10-12-37/h21-22,27,29,31,42H,1,7-20,23H2,2-6H3 (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethenyl]-6a,6b,11,11,14b-pentamethyl-3,13-dioxospiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C56CC6)C#N)C)C)C)C(=C)N7CCN(CC7)CCO)C 6.400 164006561 PUBCHEM:(164006561) 2 600.418 820 13.674 731135211911283484 731118011879954714 10989 +1 1 0.924 0.924 -156.956 1.000 1.000 94.736 C22H33NO3 [M + H]+ C22H34NO3+ MAWWJXXGJOKEBO InChI=1S/C22H33NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9,11,13-15,18H,3-8,10,12,16-17H2,1-2H3,(H,23,24) 11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undec-10-enamide CC(C)CNC(=O)CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.300 162870583 COCONUT:(CNP0135065);SUPERNATURAL:(SN0220678);PUBCHEM:(162870583);LOTUS:(Q110193675) 271581186 360.254 821 13.675 731135267955573923 731118011917703454 10990 +1 1 0.100 0.100 -399.237 1.000 1.000 205.294 C23H27NO2 [M + H]+ C23H28NO2+ WLBPCNCJVFINNT InChI=1S/C23H27NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,10-11,14,24,26H,9,12-13H2,1-4H3 Lecanindole A CC1(C(=O)C=CC2(C1(CCC3C2(C4=C(C3)C5=CC=CC=C5N4)C)O)C)C 4.200 163013581;25134437;44605897 COCONUT:(CNP0289009);SUPERNATURAL:(SN0413178);PUBCHEM:(163013581 25134437 44605897);LOTUS:(Q75068263);PUBMED:(null) 271581250 350.212 821 13.677 731135211600904977 731118011959646498 10991 +1 1 0.198 0.198 -95.813 1.000 1.000 211.520 C14H18O [M + H]+ C14H19O+ CYPSKZONDWFFBC InChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,8-9,12-14H,1-2,4-7H2 Khusilal C=CC1CCC(=C)C2C1C=C(CC2)C=O 2.900 14485903;14485904;162920485;97546569 COCONUT:(CNP0189921);TeroMol:(TKC038901);SUPERNATURAL:(SN0059095);PUBCHEM:(14485903 14485904 162920485 97546569);KNAPSACK:(CYPSKZONDWFFBC-UHFFFAOYSA-N) 11534354 203.143 821 13.682 731135803593364373 731118012005783846 10992 +1 1 0.102 0.802 -132.845 1.000 1.000 192.603 C18H29NO [M + H]+ C18H30NO+ YFRGJIVWBMOBIT InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h5-6,8-9,12-15,17H,4,7,10-11,16H2,1-3H3,(H,19,20) Hazaleamide CCC=CCC=CCCC=CC=CC(=O)NCC(C)C 4.900 20839349;5318941;6439588;133682 COCONUT:(CNP0347206);SUPERNATURAL:(SN0449118);MESH:(6439588);PUBCHEM:(20839349 5318941 6439588 133682);LOTUS:(Q104402070 Q105347762 Q105347763);PUBMED:(null) 271581254 276.233 821 13.684 731135212754338616 731118012098058542 10994 +1 1 0.467 0.467 -102.994 1.000 1.000 218.578 C18H27NO [M + H]+ C18H28NO+ RCGHPLZKUHDGCC InChI=1S/C18H27NO/c1-2-3-4-8-13-17(19-14-9-10-15-19)18(20)16-11-6-5-7-12-16/h5-7,11-12,17H,2-4,8-10,13-15H2,1H3 (2S)-1-phenyl-2-pyrrolidin-1-yloctan-1-one CCCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2 5.100 124519296;124519297;102144506 NORMAN:(NS00017363);CHEBI:(172340);PUBCHEM:(124519296 124519297 102144506) 262178 274.217 821 13.685 731135804583220124 731118012144195890 10995 +1 1 -Infinity -Infinity -292.563 0.999 0.362 28.803 C28H60NO8P [M + H]+ C28H61NO8P+ XYGGQJMEUXSUMM InChI=1S/C28H60NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-35-26-28(34-2)27-37-38(32,33)36-25-21-29(19-22-30)20-23-31/h28,30-31H,3-27H2,1-2H3,(H,32,33) 2-[bis(2-hydroxyethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN(CCO)CCO)OC 4.000 98047039;98047040;24802420 PUBCHEM:(98047039 98047040 24802420) 2 570.412 821 13.686 731135218974491482 731118012261636414 10998 +1 1 0.048 0.048 -225.882 1.000 1.000 62.751 C15H30FNO2 [M + Na]+ C15H30FNNaO2+ MBUWQFIMUQPEJX InChI=1S/C15H30FNO2/c1-11(2)8-7-9-19-15(5,6)13(16)10-17-14(18)12(3)4/h11-13H,7-10H2,1-6H3,(H,17,18) N-[2-fluoro-3-methyl-3-(4-methylpentoxy)butyl]-2-methylpropanamide CC(C)CCCOC(C)(C)C(CNC(=O)C(C)C)F 3.500 158934566 PUBCHEM:(158934566) 2 298.215 821 13.686 731135219876266853 731118012299385154 10999 +1 1 0.031 0.031 -314.378 1.000 1.000 96.631 C21H37NO2 [M + H]+ C21H38NO2+ HJZRCHUQQYFKIM InChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-19-20(2)17-18-22/h17H,3-16,19H2,1-2H3 Type III cyanolipid 16:0 ester CCCCCCCCCCCCCCCC(=O)OCC(=CC#N)C 8.100 131841359 CHEBI:(187592);LIPIDMAPS:(LMFA07030013);PUBCHEM:(131841359) 2147483682 336.290 821 13.690 731135270321161401 731118012337133894 11000 +1 1 0.130 0.130 -447.359 1.000 1.000 48.673 C23H33NO6 [M + H]+ C23H34NO6+ FERAJBGUQHEQLL InChI=1S/C23H33NO6/c1-4-5-6-7-8-13(2)11-14(3)9-10-16(25)24-15-12-23(30-22(15)27)20-18(28-20)17(26)19-21(23)29-19/h9-11,13,17-21,26-27H,4-8,12H2,1-3H3,(H,24,25) N-(5,6'-dihydroxyspiro[3H-furan-2,2'-4,8-dioxatricyclo[5.1.0.03,5]octane]-4-yl)-4,6-dimethyldodeca-2,4-dienamide CCCCCCC(C)C=C(C)C=CC(=O)NC1=C(OC2(C1)C3C(O3)C(C4C2O4)O)O 3.700 6439479;132701 SUPERNATURAL:(SN0083670);MESH:(6439479);PUBCHEM:(6439479 132701);LOTUS:(Q105104977);PUBMED:(null) 269484102 420.239 822 13.693 731135224418698161 731118012374882634 11001 +1 1 0.040 0.157 -328.710 0.851 0.848 10.443 C26H33N5O2 [M + H]+ C26H34N5O2+ BDRVLSPGJFPMLX InChI=1S/C26H33N5O2/c1-19(2)31-24(32)22-9-5-4-8-21(22)23(25(33)30-13-11-28(3)12-14-30)26(31)17-29(18-26)16-20-7-6-10-27-15-20/h4-10,15,19,23H,11-14,16-18H2,1-3H3 4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yl-1'-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,3'-azetidine]-1-one CC(C)N1C(=O)C2=CC=CC=C2C(C13CN(C3)CC4=CN=CC=C4)C(=O)N5CCN(CC5)C 1.300 137919709 SUPERNATURAL:(SN0022736);PUBCHEM:(137919709) 1048578 448.270 822 13.694 731135227358905282 731118012416825678 11002 +1 1 0.086 0.086 -141.769 1.000 1.000 138.363 C19H35NO2S [M + H]+ C19H36NO2S+ TXOVSLRFFNUPHY InChI=1S/C19H35NO2S/c1-3-5-7-9-11-13-16-20-18(21)15-17-23-19(22)14-12-10-8-6-4-2/h15,17H,3-14,16H2,1-2H3,(H,20,21) S-[3-(octylamino)-3-oxoprop-1-enyl] octanethioate CCCCCCCCNC(=O)C=CSC(=O)CCCCCCC 6.500 88461962;19090840;54338988 PUBCHEM:(88461962 19090840 54338988) 2 342.246 822 13.697 731135232509510633 731118012454574418 11003 +1 1 0.032 0.032 -380.088 1.000 0.910 55.963 C42H60N2O4 [M + H]+ C42H61N2O4+ MRAJJKHXYGOBLJ InChI=1S/C42H60N2O4/c1-37(2)27-41(28-38(3,4)43-37)45-23-35(24-46-41)21-19-33-15-11-31(12-16-33)9-10-32-13-17-34(18-14-32)20-22-36-25-47-42(48-26-36)29-39(5,6)44-40(7,8)30-42/h11-22,35-36,43-44H,9-10,23-30H2,1-8H3 8,8,10,10-tetramethyl-3-[(E)-2-[4-[2-[4-[(E)-2-(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)ethenyl]phenyl]ethyl]phenyl]ethenyl]-1,5-dioxa-9-azaspiro[5.5]undecane CC1(CC2(CC(N1)(C)C)OCC(CO2)C=CC3=CC=C(C=C3)CCC4=CC=C(C=C4)C=CC5COC6(CC(NC(C6)(C)C)(C)C)OC5)C 7.000 145238071 PUBCHEM:(145238071) 2 657.463 822 13.697 731135267510977686 731118012530071898 11005 +1 1 0.618 0.618 -57.616 1.000 0.333 254.848 C25H32O [M + H]+ C25H33O+ FYIUEEWREMGMIE InChI=1S/C25H32O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h9,11-14,16-17,19H,10,15,18H2,1-6H3 2,7,11-Trimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,8,10,12-pentaen-4-ynal CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC#CC=C(C)C=O)C)C 6.706 53824836;73456723 TeroMol:(TKC099474);PUBCHEM:(53824836 73456723);DSSTox:(DTXSID401109455) 137447342082 349.253 822 13.697 731135284426605881 731118012605569378 11007 +1 1 0.834 0.862 -65.792 1.000 1.000 137.265 C16H29NO [M + H]+ C16H30NO+ BBRMJCAPNGJKEM InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18) N-Isobutyl-(2E,4E)-Dodecadienamide CCCCCCCC=CC=CC(=O)NCC(C)C 5.500 53344169;53344424;6443006;185577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0371595);HMDB:(HMDB0259472);BloodExposome:(185577 6443006);CHEBI:(70101);SUPERNATURAL:(SN0021217);PUBCHEM:(53344169 53344424 6443006 185577);LOTUS:(Q27138440 Q104923007);GNPS:(CCMSLIB00000848721);PUBMED:(null) 292556906 252.232 822 13.698 731135220119536501 731118012764952946 11011 +1 1 0.998 0.998 -12.973 1.000 1.000 105.900 C23H29NO3 [M + H]+ C23H30NO3+ BADLEYLQAILHPV InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2 Piperundecalidine C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 5.400 75029709;44453654 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0208218);HMDB:(HMDB0030240);CHEBI:(174896);SUPERNATURAL:(SN0020039);PUBCHEM:(75029709 44453654);DSSTox:(DTXSID901316231);LOTUS:(Q104922109 Q76613818);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137760866410 368.222 822 13.698 731135233717470198 731118012718815598 11010 +1 1 0.023 0.023 -260.075 1.000 0.434 54.562 C16H28N6O4 [M + H]+ C16H29N6O4+ HFSYOYUKLHLPQU InChI=1S/C16H28N6O4/c17-11-9-15-19(21(23)24)13-7-5-3-1-2-4-6-8-14-20(22(25)26)16-10-12-18/h1-10,13-16H2 N-(2-cyanoethyl)-N-[10-[2-cyanoethyl(nitro)amino]decyl]nitramide C(CCCCCN(CCC#N)[N+](=O)[O-])CCCCN(CCC#N)[N+](=O)[O-] 4.000 134985083 PUBCHEM:(134985083) 2 369.226 822 13.700 731135221063254910 731118012806895990 11012 +1 1 -Infinity -Infinity -380.605 1.000 0.994 39.359 C30H59N5O6 [M + H]+ C30H60N5O6+ SCXBKDQUWAKGJY InChI=1S/C30H59N5O6/c1-28(2,3)39-25(36)22-33-14-11-10-13-32(15-12-31)16-17-34(23-26(37)40-29(4,5)6)20-21-35(19-18-33)24-27(38)41-30(7,8)9/h10-24,31H2,1-9H3 Tert-butyl 2-[10-(2-aminoethyl)-4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclotetradec-1-yl]acetate CC(C)(C)OC(=O)CN1CCCCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN 2.600 69183972 PUBCHEM:(69183972) 2 586.454 822 13.702 731135284825064806 731118012857227642 11013 +1 1 0.071 0.071 -234.856 1.000 1.000 120.709 C26H38N2O3 [M + H]+ C26H39N2O3+ QZSMMPBCHFCZEI InChI=1S/C26H38N2O3/c1-27-19-20-31-23-13-7-6-10-21(23)9-3-2-8-14-26(25(27)30)15-17-28(18-16-26)24(29)22-11-4-5-12-22/h6-7,10,13,22H,2-5,8-9,11-12,14-20H2,1H3 1'-(Cyclopentanecarbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one CN1CCOC2=CC=CC=C2CCCCCC3(C1=O)CCN(CC3)C(=O)C4CCCC4 4.700 110074972 PUBCHEM:(110074972) 2 427.296 822 13.702 731135266877637771 731118012903364990 11014 +1 1 0.576 0.576 -80.665 1.000 0.500 295.049 C25H34O2 [M + H]+ C25H35O2+ AQYCHKYBQMYQCM InChI=1S/C25H34O2/c1-19(11-7-8-14-22(4)24(26)27)12-9-13-20(2)16-17-23-21(3)15-10-18-25(23,5)6/h7-9,11-14,16-17H,10,15,18H2,1-6H3,(H,26,27) 2,7,11-trimethyl-13-(2,6,6-trimethylcyclohex-1-en-1-yl)trideca-2,4,6,8,10,12-hexaenoic acid CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C(=O)O)C)C 6.562 9976193;85080535;10406618 COCONUT:(CNP0344118);TeroMol:(TKC099853);SUPERNATURAL:(SN0012975);PUBCHEM:(9976193 85080535 10406618) 11534338 367.263 822 13.704 731135276809749725 731118012949502338 11015 +1 1 0.528 0.573 -126.329 1.000 1.000 162.147 C22H31NO3 [M + H]+ C22H32NO3+ DOGZABSTLUIXJO InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24) Piperchabamide D CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 5.817 16041827;73224847 COCONUT:(CNP0135803);SUPERNATURAL:(SN0071013);PUBCHEM:(16041827 73224847);LOTUS:(Q104985984 Q104985983);PUBMED:(null) 271581250 358.238 822 13.705 731135222409626504 731118013024999814 11016 +1 1 0.899 0.962 -16.826 1.000 1.000 176.138 C23H37NO [M + H]+ C23H38NO+ ZIEPIRVCAKINMK InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,9,12-tetraen-1-one CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1 6.800 156602813;75528923 COCONUT:(CNP0087010);SUPERNATURAL:(SN0471026);PUBCHEM:(156602813 75528923) 3145730 344.295 823 13.714 731135224443863995 731118013075331466 11018 +1 1 0.479 0.479 -221.175 1.000 1.000 23.612 C22H31NO3 [M + Na]+ C22H31NNaO3+ XIQVNETUBQGFHX InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O 4.200 42640609;9998583;126455963;126455967;6098167;25166862;25166863;25167068;25167069;25167070;25167071;25167269;25167270;164094036;45040171;70128635;36688131;36688132;4634;13422726;206530;91097865;91182898;91397527;44462948;44462949;44462950;44462951;44463209;44463210;44463211;44463212;44463466;44463467;44463468;44463469;44463724;44463725;44463726;44463727;44463728;44463995;44463996;44463997;44463998;44463999;44464256;44464257;44464258;44464259;44464509;44464510;44464511;44464512;44464753;44464754;44464755;44464756;44465016;44465017;44465018;44465019;44465272;44465273;44465274;44465275;44465541;44465542;44465543;44465544;44465545;44465807;44465808;44465809;44465810;44466062;44466063;44466064;44466065;44466066;44466306;44466307;44466308;44466309;44466310;44466311;44466312;44466313;44466573;44466574;44466575;44466576;44466577;44466865;44466866;44466867;44466868;44466869;57901206;57901213;57901207;57901208;57901209;57901211;57901212;57901214;57901215;57901216;57901217;57901218;57901219;57901220;57901221;57901222;57901223;57901224;57901225;57901226;57901227;57901228;57901229;57901230;57901232;57901233;57901234;57901235;57901236;57901237;57901238;57901239;57901240;57901241;57901242;57901243;57901244;57901246;57901247;57901248;57901250;57901251;57901252;57901253;57901254;57901255;57901257;57901258;57901259;57901261;57901262;57901264;57901265;57901266;57901267;57901269;57901271;57901273;57901274;57901275;57901276;57901277;57901278;57901279;57901281;57901282;57901283;57901284;57901286;57901289;57901291;57901292 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015195);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6098167 4634 91505 206530);SUPERNATURAL:(SN0431242);HSDB:(5633-20-5);MESH:(4634);PUBCHEM:(42640609 9998583 126455963 126455967 6098167 25166862 25166863 25167068 25167069 25167070 25167071 25167269 25167270 164094036 45040171 70128635 36688131 36688132 4634 13422726 206530 91097865 91182898 91397527 44462948 44462949 44462950 44462951 44463209 44463210 44463211 44463212 44463466 44463467 44463468 44463469 44463724 44463725 44463726 44463727 44463728 44463995 44463996 44463997 44463998 44463999 44464256 44464257 44464258 44464259 44464509 44464510 44464511 44464512 44464753 44464754 44464755 44464756 44465016 44465017 44465018 44465019 44465272 44465273 44465274 44465275 44465541 44465542 44465543 44465544 44465545 44465807 44465808 44465809 44465810 44466062 44466063 44466064 44466065 44466066 44466306 44466307 44466308 44466309 44466310 44466311 44466312 44466313 44466573 44466574 44466575 44466576 44466577 44466865 44466866 44466867 44466868 44466869 57901206 57901213 57901207 57901208 57901209 57901211 57901212 57901214 57901215 57901216 57901217 57901218 57901219 57901220 57901221 57901222 57901223 57901224 57901225 57901226 57901227 57901228 57901229 57901230 57901232 57901233 57901234 57901235 57901236 57901237 57901238 57901239 57901240 57901241 57901242 57901243 57901244 57901246 57901247 57901248 57901250 57901251 57901252 57901253 57901254 57901255 57901257 57901258 57901259 57901261 57901262 57901264 57901265 57901266 57901267 57901269 57901271 57901273 57901274 57901275 57901276 57901277 57901278 57901279 57901281 57901282 57901283 57901284 57901286 57901289 57901291 57901292);COCONUT:(CNP0337966);NORMAN:(NS00010348 NS00076272 NS00116158);CHEBI:(51329 7856 144551 144552);KEGG:(C07360);DSSTox:(DTXSID0023406 DTXSID3045356 DTXSID30745730 DTXSID30945773 DTXSID401010143 DTXSID901317439);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563997038 380.220 823 13.714 731135235734930444 731118013113080206 11019 +1 1 0.526 0.526 -173.674 1.000 1.000 186.267 C25H30O4 [M + H3N + H]+ C25H34NO4+ IJTWFESMIJYNAJ InChI=1S/C25H30O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h7,9,11,13,19-20,22H,2,8,10,12H2,1,3-6H3 1-Dehydromelengestrol acetate CC1=CC2C(CCC3(C2CC(=C)C3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)C=C4)C 3.300 22874627;59048316;91541693;19035698 MESH:(22874627);PUBCHEM:(22874627 59048316 91541693 19035698);PUBMED 70 412.249 823 13.716 731135220555744123 731118013155023250 11020 +1 1 0.402 0.402 -172.477 1.000 1.000 212.000 C22H37NO2 [M + H]+ C22H38NO2+ LGEQQWMQCRIYKG InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25) Anandamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO 5.400 124586195;124586196;102602081;53394057;53394404;87622240;87304147;5281969;5353408;154481757;129661216;129847455;129848753;137699489;136212607;92266980;25141437;90885917;153694819;11068072;2185;91385809;122196579;44256596;44421510;24762159 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0004080 HMDB0247676);BloodExposome:(5281969 2185);LIPIDMAPS:(LMFA08040001 LMFA08040044 LMFA08040056);SUPERNATURAL:(SN0204609);MESH:(5281969);PUBCHEM:(124586195 124586196 102602081 53394057 53394404 87622240 87304147 5281969 5353408 154481757 129661216 129847455 129848753 137699489 136212607 92266980 25141437 90885917 153694819 11068072 2185 91385809 122196579 44256596 44421510 24762159);COCONUT:(CNP0226272);NORMAN:(NS00015003);METACYC:(CPD-7598);CHEBI:(2700 178530 107655);KEGG:(C11695);DSSTox:(DTXSID00693996 DTXSID301017453);LOTUS:(Q27185978 Q410228);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139912808814 348.290 823 13.718 731135223797941158 731118013196966294 11021 +1 1 0.026 0.026 -410.051 1.000 1.000 39.978 C36H44N2O4 [M + H]+ C36H45N2O4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 569.338 823 13.720 731135248993125452 731118013247297946 11022 +1 1 0.070 0.070 -326.974 1.000 1.000 72.881 C29H43N7O5 [M + H]+ C29H44N7O5+ DMRSRQVNPBHARV InChI=1S/C29H43N7O5/c1-5-21-26(40)35-23(19-9-7-6-8-10-19)27(41)30-14-12-29(4,36-24(38)18(2)3)22(37)17-20(25(39)34-21)11-13-31-28-32-15-16-33-28/h6-10,18,20-21,23H,5,11-17H2,1-4H3,(H,30,41)(H,34,39)(H,35,40)(H,36,38)(H2,31,32,33) N-[(2S,5R,10R,13R)-13-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-5-phenyl-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide CCC1C(=O)NC(C(=O)NCCC(C(=O)CC(C(=O)N1)CCNC2=NCCN2)(C)NC(=O)C(C)C)C3=CC=CC=C3 0.500 157853364 PUBCHEM:(157853364) 2 570.341 823 13.720 731135309474989529 731118013289240990 11023 +1 1 0.924 0.924 -75.473 1.000 1.000 146.796 C24H31NO3 [M + H]+ C24H32NO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 382.238 823 13.721 731135282232984855 731118013339572642 11024 +1 1 0.035 0.035 -492.668 1.000 0.022 59.110 C40H46N2O8 [M + H]+ C40H47N2O8+ NUOHHDAPZZRIHO InChI=1S/C40H46N2O8/c1-41-17-15-28-30(22-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)43-3)19-32-29-21-35(44-4)39(47-7)37(45-5)27(29)14-16-42(32)2/h8-13,20-22,31-32H,14-19,23H2,1-7H3 5,6,7-trimethoxy-1-({4-methoxy-3-[4-({9-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)phenoxy]phenyl}methyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OCO3)OC 6.800 163010890;163010891;163010892;5316527;78384782 COCONUT:(CNP0285985);SUPERNATURAL:(SN0255658);PUBCHEM:(163010890 163010891 163010892 5316527 78384782) 3145730 683.334 823 13.722 731135319465821758 731118013490567590 11025 +1 1 0.983 0.983 -185.839 1.000 1.000 125.225 C37H44N2O6 [M + H]+ C37H45N2O6+ HZRYPGPFOABXFG InChI=1S/C37H44N2O6/c40-34(38-18-6-2-7-19-38)17-14-29-28(11-5-1-4-10-26-12-15-30-32(22-26)44-24-42-30)36(37(41)39-20-8-3-9-21-39)35(29)27-13-16-31-33(23-27)45-25-43-31/h4,10,12-17,22-23,28-29,35-36H,1-3,5-9,11,18-21,24-25H2 (Z)-1-Piperidino-3-[2alpha-(1,3-benzodioxole-5-yl)-3-(piperidinocarbonyl)-4alpha-[(E)-5-(1,3-benzodioxole-5-yl)-4-pentenyl]cyclobutane-1-yl]-2-propene-1-one C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCC=CC6=CC7=C(C=C6)OCO7 6.500 101793477 PUBCHEM:(101793477) 2 613.328 824 13.727 731135242450011191 731118013532510634 11026 +1 1 0.549 0.685 -149.335 1.000 1.000 92.964 C22H39NO2 [M + H]+ C22H40NO2+ GRALDOVISFMWKP InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,15-16,24H,2-5,8,11-14,17-21H2,1H3,(H,23,25) (5Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,11,14-trienamide CCCCCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.800 155558297 LIPIDMAPS:(LMFA08040065);PUBCHEM:(155558297);PUBMED:(null) 2147483714 350.306 824 13.728 731135243888657474 731118013570259374 11027 +1 2 0.117 0.117 -238.923 0.090 0.903 19.006 C21H25N7O [M + H]+ C21H26N7O+ JOXNJVPEQQKBIP InChI=1S/C21H25N7O/c1-14-12-15(2)28(26-14)21-24-18(13-19(25-21)22-16(3)29)17-8-7-9-20(23-17)27-10-5-4-6-11-27/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,22,24,25,29) N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(piperidin-1-yl)pyridin-2-yl]pyrimidin-4-yl]acetamide CC1=CC(=NN1C2=NC(=CC(=N2)NC(=O)C)C3=NC(=CC=C3)N4CCCCC4)C 2.700 25138088 PUBCHEMANNOTATIONBIO;PUBCHEM:(25138088);PUBMED 16777282 392.220 824 13.731 731135285701674353 731118013612202418 11028 +1 1 0.041 0.041 -354.988 1.000 1.000 29.595 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ PRNTZDBJAWWXBB InChI=1S/C34H42N2O4/c1-3-5-8-26-34-15-11-21(24(30(34)32(38)40-26)17-20-12-16-36-27(35)18-20)22-9-10-23-25(39-31(37)28(23)29(22)34)19-33(4-2)13-6-7-14-33/h8,12,18-19,21-22,29,36H,3-7,9-11,13-17,35H2,1-2H3 CCCC=C1C23CCC(C4C2C5=C(CC4)C(=CC6(CCCC6)CC)OC5=O)C(=C3C(=O)O1)CC7=CCNC(=C7)N 6.500 163157515;163157516 COCONUT:(CNP0462466);SUPERNATURAL:(SN0293304);PUBCHEM:(163157515 163157516) 3145730 565.304 824 13.734 731135236506682393 731118013775780290 11032 +1 1 0.085 0.085 -227.019 1.000 0.995 115.762 C30H33NO4 [M + H]+ C30H34NO4+ YWKGGNIZPPKKGZ InChI=1S/C30H33NO4/c1-3-31(4-2)17-18-33-26-14-9-23(10-15-26)29(22-7-12-25(32)13-8-22)30(21-5-6-21)24-11-16-27-28(19-24)35-20-34-27/h7-16,19,21,32H,3-6,17-18,20H2,1-2H3 4-[(E)-2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2CC2)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)O 7.400 21810997;67846779 PUBCHEM:(21810997 67846779) 2 472.249 824 13.734 731135314566874607 731118013687699898 11030 +1 1 0.018 0.018 -433.398 1.000 1.000 146.071 C34H42N2O4 [M + H]+ C34H43N2O4+ SYHMSAYQDYUEPQ InChI=1S/C34H42N2O4/c1-34(2,3)40-33(39)36-30(22-25-15-8-5-9-16-25)31(37)23-27(21-24-13-6-4-7-14-24)32(38)35-29-20-12-18-26-17-10-11-19-28(26)29/h4-11,13-17,19,27,29-31,37H,12,18,20-23H2,1-3H3,(H,35,38)(H,36,39) tert-butyl N-[(2S,3S,5S)-5-benzyl-3-hydroxy-6-oxo-1-phenyl-6-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]hexan-2-yl]carbamate CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)C(=O)NC3CCCC4=CC=CC=C34)O 6.200 5327472;5479245;6326373;453008 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5327472 5479245 6326373 453008);PUBMED:(null) 16777282 543.322 824 13.734 731135325174269564 731118013738031550 11031 +1 1 0.029 0.029 -459.098 1.000 0.992 34.544 C28H55N5O5 [M + H]+ C28H56N5O5+ ROKRRODIWUSVAM InChI=1S/C28H55N5O5/c1-8-9-10-11-12-13-14-15-16-17-20-30-23(34)22(29)19-18-21-31-24(32-25(35)37-27(2,3)4)33-26(36)38-28(5,6)7/h22H,8-21,29H2,1-7H3,(H,30,34)(H2,31,32,33,35,36) tert-butyl N-[N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate CCCCCCCCCCCCNC(=O)C(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N 7.700 160683230 PUBCHEM:(160683230) 2 542.427 824 13.735 731135315086968314 731118013821917638 11033 +1 1 0.158 0.158 -134.351 1.000 1.000 117.927 C19H34N2O2 [M + Na]+ C19H34N2NaO2+ PRFCUKDZNMCCQW InChI=1S/C19H34N2O2/c1-3-12-20(13-4-2)18(22)16-8-10-17(11-9-16)19(23)21-14-6-5-7-15-21/h16-17H,3-15H2,1-2H3 4-(piperidine-1-carbonyl)-N,N-dipropylcyclohexane-1-carboxamide CCCN(CCC)C(=O)C1CCC(CC1)C(=O)N2CCCCC2 3.000 109145985 PUBCHEM:(109145985) 2 345.251 824 13.741 731135238297650211 731118013863860682 11034 +1 1 0.055 0.055 -515.480 1.000 1.000 137.817 C36H49N3O4 [M + H]+ C36H50N3O4+ XQQXVYDALUIJJU InChI=1S/C36H49N3O4/c1-2-36-16-3-6-26(13-18-36)35(42)30(8-4-17-36)31(40)11-9-25-10-12-32(41)33(22-25)43-21-15-28(23-29-7-5-19-38-29)27-14-20-39-34(37)24-27/h5,7,10,12,14,19,22,24,26,28,30-31,35,38-42H,2-3,6,8-9,11,13,15-16,18,20-21,23,37H2,1H3 CCC12CCCC(CC1)C(C(CC#C2)C(CCC3=CC(=C(C=C3)O)OCCC(CC4=CC=CN4)C5=CCNC(=C5)N)O)O 6.900 163176959;163176960 COCONUT:(CNP0474717);SUPERNATURAL:(SN0437412);PUBCHEM:(163176959 163176960) 3145730 588.380 824 13.741 731135368409155524 731118013922580942 11035 +1 1 0.365 0.365 -59.136 1.000 1.000 254.987 C15H22O [M + H]+ C15H23O+ KOBSLTSXWKEUCB InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3 4,7(11)-Guaiadien-8-One CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C 3.200 50922710;162910300;75582266 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0179091);HMDB:(HMDB0038201);TeroMol:(TKC035373);SUPERNATURAL:(SN0190808);FooDB:(FDB017440);PUBCHEM:(50922710 162910300 75582266);LOTUS:(Q105143741);PUBCHEMANNOTATIONDRUG:(null) 867172362 219.175 825 13.742 731135286880273796 731118013960329682 11036 +1 1 0.455 0.455 -354.375 1.000 0.993 276.629 C38H55N3O4 [M + H]+ C38H56N3O4+ QTTCTKVMQOZXHW InChI=1S/C38H55N3O4/c1-23(2)31-27(43)19-38(22-42)18-17-36(9)25(32(31)38)11-12-29-35(8)15-13-24(34(6,7)28(35)14-16-37(29,36)10)26-20-41(40-39-26)21-30(44)45-33(3,4)5/h13,20,22-23,25,28-29H,11-12,14-19,21H2,1-10H3 tert-butyl 2-[4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]triazol-1-yl]acetate CC(C)C1=C2C3CCC4C(C3(CCC2(CC1=O)C=O)C)(CCC5C4(CC=C(C5(C)C)C6=CN(N=N6)CC(=O)OC(C)(C)C)C)C 7.100 126536506 PUBCHEM:(126536506) 2 618.428 825 13.743 731135269658461358 731118014019049942 11037 +1 1 0.034 0.034 -606.809 0.994 0.984 196.772 C35H58N2O7 [M + H]+ C35H59N2O7+ XSQRMUWHHZCBAM InChI=1S/C35H58N2O7/c1-2-3-5-9-24-13-14-26(31(40)21-24)10-6-4-7-11-29(34(42)43)30(39)15-17-35(44)23-27(28(33(35)41)12-8-19-38)20-25-16-18-37-32(36)22-25/h13-14,16,18,22,24,26-31,33,38-41,44H,2-12,15,17,19-21,23H2,1H3,(H2,36,37)(H,42,43) 2-(3-{4-[(2-aminopyridin-4-yl)methyl]-1,2-dihydroxy-3-(3-hydroxypropyl)cyclopentyl}-1-hydroxypropyl)-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid CCCCCC1CC(C(C=C1)CCCCCC(C(CCC2(CC(C(C2O)CCCO)CC3=CC(=NC=C3)N)O)O)C(=O)O)O 5.200 163003184;163003185 COCONUT:(CNP0277208);SUPERNATURAL:(SN0439010);PUBCHEM:(163003184 163003185) 3145730 619.432 825 13.744 731135298582381997 731118014060992986 11038 +1 1 0.048 0.048 -406.338 1.000 1.000 115.643 C26H39NO4 [M + H]+ C26H40NO4+ SDSAVVMPWSOONF InChI=1S/C26H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-25(23(2)28)26(30)31/h4-5,7-8,10-11,13-14,16-17,19-20,23,25,28H,3,6,9,12,15,18,21-22H2,1-2H3,(H,27,29)(H,30,31) N-Docosahexaenoyl Threonine CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C(C)O)C(=O)O 5.300 156963081 HMDB:(HMDB0242022);PUBCHEM:(156963081) 10 430.296 825 13.747 731135280160998650 731118014098741726 11039 +1 1 0.030 0.030 -374.815 1.000 1.000 69.129 C39H44N2O7 [M + H]+ C39H45N2O7+ SVQMVSCWYACSCP InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3 Thalidasine CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC 6.400 118701099;162996314;162996315;159795;417377 COCONUT:(CNP0269691);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(9512);SUPERNATURAL:(SN0356589);KEGG:(C09656);MESH:(159795);PUBCHEM:(118701099 162996314 162996315 159795 417377);DSSTox:(DTXSID801318210);LOTUS:(Q27108420);PUBMED:(null);KNAPSACK:(SVQMVSCWYACSCP-UHFFFAOYSA-N) 137777643894 653.323 825 13.747 731135284783121756 731118014140684770 11040 +1 1 0.289 0.289 -114.732 1.000 0.962 237.100 C40H56O5 [M + H]+ C40H57O5+ OWWSPDNLRSCPIS InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3 Vaucheriaxanthin CC(=CC=CC=C(C)C=CC=C(CO)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C 7.500 163026410;163026411;163026412;102060377 COCONUT:(CNP0304117);TeroMol:(TKC047173 TKC190522);LIPIDMAPS:(LMPR01070740);SUPERNATURAL:(SN0277351);PUBCHEM:(163026410 163026411 163026412 102060377);KNAPSACK:(OWWSPDNLRSCPIS-UHFFFAOYSA-N) 2159018002 617.420 825 13.748 731135318132033034 731118014178433510 11041 +1 1 0.043 0.043 -421.752 1.000 1.000 183.192 C19H34N2O2 [M + H]+ C19H35N2O2+ LINNUSCVVYVOLU InChI=1S/C19H34N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(22)23-18(2)21-16-15-20-17-21/h15-18H,3-14H2,1-2H3 1-(1H-Imidazol-1-yl)ethyl tetradecanoate CCCCCCCCCCCCCC(=O)OC(C)N1C=CN=C1 6.600 68745438 BloodExposome:(68745438);PUBCHEM:(68745438);DSSTox:(DTXSID60738953);PUBMED:(null) 137443147842 323.270 825 13.750 731135282002298129 731118014220376554 11042 +1 1 0.031 0.031 -465.961 1.000 1.000 57.934 C26H35NO4 [M + H]+ C26H36NO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 426.264 825 13.751 731135284678264144 731118014258125294 11043 +1 1 0.574 0.574 -473.250 1.000 0.995 84.186 C40H49N3O6 [M + H]+ C40H50N3O6+ RBRAOIZRWRYBRL InChI=1S/C40H49N3O6/c1-40(2,3)49-39(45)42-19-17-32(29-10-7-9-27(21-29)28-13-16-36-37(22-28)48-26-47-36)34(25-42)38(44)43(31-14-15-31)24-30-23-41(18-8-20-46-4)35-12-6-5-11-33(30)35/h5-7,9-13,16,21-23,31-35H,8,14-15,17-20,24-26H2,1-4H3 tert-butyl (3R,4S)-4-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[cyclopropyl-[[1-(3-methoxypropyl)-3a,7a-dihydroindol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(C(C1)C(=O)N(CC2=CN(C3C2C=CC=C3)CCCOC)C4CC4)C5=CC=CC(=C5)C6=CC7=C(C=C6)OCO7 5.700 70647421 PUBCHEM:(70647421) 2 668.370 825 13.757 731135331285370594 731118014295874034 11044 +1 1 0.153 0.153 -239.799 0.976 0.750 59.767 C35H46O11 [M + H]+ C35H47O11+ YOBQUSJLRHUWTA InChI=1S/C35H46O11/c1-18-24-11-12-25(23-13-14-42-17-23)34(24,8)32(46-22(5)39)31(45-21(4)38)30(18)35(9)26(15-29(40)41-10)33(6,7)27(43-19(2)36)16-28(35)44-20(3)37/h11,13-14,17,25-28,30-32H,1,12,15-16H2,2-10H3 methyl 2-[3,5-bis(acetyloxy)-2-[6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-2,6,6-trimethylcyclohexyl]acetate CC(=O)OC1CC(C(C(C1(C)C)CC(=O)OC)(C)C2C(C(C3(C(CC=C3C2=C)C4=COC=C4)C)OC(=O)C)OC(=O)C)OC(=O)C 4.200 21579221;163195544;162856790;73803943 COCONUT:(CNP0119639);TeroMol:(TKC145795 TKC065287);SUPERNATURAL:(SN0455696);PUBCHEM:(21579221 163195544 162856790 73803943);LOTUS:(Q105351230 Q105351229) 279969794 643.313 825 13.758 731135364244211617 731118014333622774 11045 +1 1 0.039 0.039 -627.141 0.924 0.001 92.874 C35H45N3O6 [M + Na]+ C35H45N3NaO6+ YLBLIJDUNONNRN InChI=1S/C35H45N3O6/c1-7-22(4)33(41)44-34(5,6)35(19-25-14-23-9-11-32(40)42-28(23)17-29(25)43-35)18-24-15-30(36)37-20-26(24)16-31(39)38-13-12-27(38)10-8-21(2)3/h7,9,11,14-15,17,21,27,37H,8,10,12-13,16,18-20,36H2,1-6H3 CC=C(C)C(=O)OC(C)(C)C1(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)CC4=C(CNC(=C4)N)CC(=O)N5CCC5CCC(C)C 4.900 163179178;163179179 COCONUT:(CNP0476070);SUPERNATURAL:(SN0453325);PUBCHEM:(163179178 163179179) 3145730 626.321 826 13.761 731135403297376443 731118014425897470 11047 +1 1 0.866 0.866 -105.253 1.000 1.000 128.130 C21H31NO [M + H]+ C21H32NO+ ZZQHEWFFRICBEH InChI=1S/C21H31NO/c1-19(2)18-22-21(23)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h6,8-9,11-13,15-17,19H,3-5,7,10,14,18H2,1-2H3,(H,22,23) (2E,4E)-N-(2-methylpropyl)-11-phenylundeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCC1=CC=CC=C1 6.400 141320305 PUBCHEM:(141320305) 2 314.249 826 13.761 731135405138675942 731118014472034818 11048 +1 1 0.046 0.076 -64.522 1.000 1.000 135.535 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 826 13.762 731135321596528221 731118014530755078 11049 +1 1 0.910 0.910 -169.276 1.000 1.000 133.831 C38H42N2O6 [M + H]+ C38H43N2O6+ DJVLRJCLHYIIKH InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2 1-{2,3-bis[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 6.300 163022556;163022557;163187974 COCONUT:(CNP0299365);SUPERNATURAL:(SN0067672);PUBCHEM:(163022556 163022557 163187974);LOTUS:(Q104982839) 271581186 623.312 826 13.763 731135370183346134 731118014581086730 11050 +1 1 0.016 0.016 -427.938 1.000 1.000 45.161 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ BWFWPNFEEDTSFC InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(43-5)37(38)44-6)14-16-40(2)30(36)18-24-9-12-31(41-3)33(19-24)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3 O,O-Dimethylcurine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5OC)OC)C)OC 6.700 102153363;628519;13892144 COCONUT:(CNP0148870);SUPERNATURAL:(SN0037197);PUBCHEM:(102153363 628519 13892144);DSSTox:(DTXSID40944979);KNAPSACK:(BWFWPNFEEDTSFC-UHFFFAOYSA-N) 137442099218 645.294 826 13.763 731135318274639380 731118014627224078 11051 +1 1 0.049 0.049 -643.623 0.998 0.844 39.473 C26H51N5O4 [M + H]+ C26H52N5O4+ PWMBHLIOYQGWQP InChI=1S/C26H51N5O4/c1-4-28-18-26(35,16-25(33)34)12-8-6-5-7-9-21(17-27-3)10-11-22-23(31-14-13-29-19-31)15-24(32)20(2)30-22/h13,20-24,27-28,30,32,35H,4-12,14-19H2,1-3H3,(H,33,34) CCNCC(CCCCCCC(CCC1C(CC(C(N1)C)O)N2CC=NC2)CNC)(CC(=O)O)O -1.200 163157961;163157962;163157963;163157964;163157965;163157966 COCONUT:(CNP0462746 CNP0462747);SUPERNATURAL:(SN0296994);PUBCHEM:(163157961 163157962 163157963 163157964 163157965 163157966) 3145730 498.401 826 13.766 731135285424850282 731118014719498774 11053 +1 1 0.048 0.048 -344.900 1.000 0.999 78.090 C19H17NO5 [M + H]+ C19H18NO5+ YQKXNEWHNMPIKL InChI=1S/C19H17NO5/c21-19(6-3-13-1-4-15-17(9-13)24-11-22-15)20-8-7-14-2-5-16-18(10-14)25-12-23-16/h1-6,9-10H,7-8,11-12H2,(H,20,21) Dioxamine C1OC2=C(O1)C=C(C=C2)CCNC(=O)C=CC3=CC4=C(C=C3)OCO4 3.200 14237548;69227513 COCONUT:(CNP0212883);SUPERNATURAL:(SN0457524);PUBCHEM:(14237548 69227513);LOTUS:(Q105352262 Q105352263);KNAPSACK:(YQKXNEWHNMPIKL-UHFFFAOYSA-N) 271581202 340.120 826 13.766 731135353083168612 731118014761441818 11054 +1 1 0.028 0.028 -547.455 1.000 1.000 197.013 C25H31NO3 [M + H]+ C25H32NO3+ FDTDKBQVKSHHIE InChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28) N-(2-{4-[(4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl)oxy]phenyl}ethyl)benzamide CC(=CCC(C(=CCOC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)C)O)C 5.400 14506785;163030570;163030571 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0309007);HMDB:(HMDB0038618);TeroMol:(TKC191200);CHEBI:(186615);SUPERNATURAL:(SN0082976);FooDB:(FDB018012);PUBCHEM:(14506785 163030570 163030571);DSSTox:(DTXSID501129450);LOTUS:(Q104993785);PUBCHEMANNOTATIONDRUG:(null) 138306125866 394.238 826 13.767 731135302395004355 731118014807579166 11055 +1 1 0.021 0.021 -515.894 1.000 1.000 144.447 C38H42N2O7 [M + H]+ C38H43N2O7+ PHDOMDDXDFSXJE InChI=1S/C38H42N2O7/c1-39-14-12-26-20-35(44-4)37(45-5)38-36(26)30(39)17-24-8-11-31(42-2)33(18-24)46-27-9-6-23(7-10-27)16-29-28-21-34(47-38)32(43-3)19-25(28)13-15-40(29)22-41/h6-11,18-21,29-30,41H,12-17,22H2,1-5H3 {9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-dodecaen-30-yl}methanol CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CCN6CO)OC)O3)C=C5)OC)OC 5.800 163069231 COCONUT:(CNP0361980);SUPERNATURAL:(SN0285275);PUBCHEM:(163069231) 3145730 639.307 826 13.768 731135455927503575 731118014849522210 11056 +1 1 0.995 0.995 -51.338 1.000 1.000 173.683 C19H29NO [M + H]+ C19H30NO+ TWCMDSRVYIRBCV InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3 1-(piperidin-1-yl)tetradeca-2,4,8,11-tetraen-1-one CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1 4.600 11403481;72833752 COCONUT:(CNP0206162);SUPERNATURAL:(SN0361600);PUBCHEM:(11403481 72833752);LOTUS:(Q105265720);PUBMED:(null) 271581250 288.233 826 13.768 731135457580059385 731118014891465254 11057 +1 1 0.394 0.394 -234.648 1.000 1.000 123.062 C36H46O11 [M + H]+ C36H47O11+ JNBSJMPPKYBATA InChI=1S/C36H46O11/c1-10-18(2)33(41)47-27-15-26(44-20(4)38)34(6,17-37)31-30(45-21(5)39)32-36(8,25(35(27,31)7)14-28(40)42-9)29-19(3)23(13-24(29)46-32)22-11-12-43-16-22/h10-12,16-17,23-27,30-32H,13-15H2,1-9H3 2,5-bis(acetyloxy)-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1CC(C(C2C1(C(C3(C(C2OC(=O)C)OC4C3=C(C(C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)OC(=O)C 3.400 163029953;102402603;101938464;85184184;10556255 COCONUT:(CNP0308273);TeroMol:(TKC191111 TKC048575);SUPERNATURAL:(SN0169879);PUBCHEM:(163029953 102402603 101938464 85184184 10556255);LOTUS:(Q105131804 Q105131802 Q105131805) 279969794 655.313 826 13.769 731135413296597349 731118014933408298 11058 +1 1 0.129 0.129 -370.250 1.000 1.000 59.481 C25H37NO4 [M + H]+ C25H38NO4+ AQOKCDNYWBIDND InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30) 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl]-N-ethylhept-5-enamide CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O 4.209 21881151;58756327;124828085;144057400;52193994;52193995;52193996;52193997;52194208;52224372;52224373;52224374;52224375;157470391;6505201;53393954;53394382;87101983;94439212;5311027;129606064;129626535;134688800;134689371;134715405;137833622;58225246;101567944;124224894;124224895;124224896;124351358;74889432;95566259;59086791;66509082;66676176;66676177;94862321;140665332;70654010;70654012;70658597;92131734;92449974;91571141;73265281;73357574;129379906;89183910;71684680;131632373;123932006;123976161;68025727;68026172;68184482;123153840;123378251;127909;46780805;46930987;93971957;93971958;93971959;91388904;90123685;54772197;71009348;71313969;44208953;57496742;57912520 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0125010);NORMAN:(NS00007742 NS00100013);HMDB:(HMDB0015041 HMDB0244702);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(127909 5311027);CHEBI:(51230 182030 94456 140470);SUPERNATURAL:(SN0012695);MESH:(5311027);PUBCHEM:(21881151 58756327 124828085 144057400 52193994 52193995 52193996 52193997 52194208 52224372 52224373 52224374 52224375 157470391 6505201 53393954 53394382 87101983 94439212 5311027 129606064 129626535 134688800 134689371 134715405 137833622 58225246 101567944 124224894 124224895 124224896 124351358 74889432 95566259 59086791 66509082 66676176 66676177 94862321 140665332 70654010 70654012 70658597 92131734 92449974 91571141 73265281 73357574 129379906 89183910 71684680 131632373 123932006 123976161 68025727 68026172 68184482 123153840 123378251 127909 46780805 46930987 93971957 93971958 93971959 91388904 90123685 54772197 71009348 71313969 44208953 57496742 57912520);DSSTox:(DTXSID30895042 DTXSID70870030);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996270 416.280 826 13.769 731135417482512797 731118014971157038 11059 +1 1 0.063 0.033 -303.932 1.000 1.000 90.890 C21H37NO2 [M + H]+ C21H38NO2+ HJZRCHUQQYFKIM InChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-19-20(2)17-18-22/h17H,3-16,19H2,1-2H3 Type III cyanolipid 16:0 ester CCCCCCCCCCCCCCCC(=O)OCC(=CC#N)C 8.100 131841359 CHEBI:(187592);LIPIDMAPS:(LMFA07030013);PUBCHEM:(131841359) 2147483682 336.290 826 13.769 731135320476649031 731118015008905778 11060 +1 2 0.018 0.018 -220.191 0.068 0.066 3.267 C21H34FNO4 [M + Na]+ C21H34FNNaO4+ KNBJVDLTYZAIGF InChI=1S/C21H34FNO4/c1-2-3-4-13-18(22)14-8-12-17-11-7-10-16(17)9-5-6-15-19(24)21(26,27)20(23)25/h5-6,16-19,24,26-27H,2-4,7,9-11,13-15H2,1H3,(H2,23,25) (3R)-7-[(1S,2S)-2-[(4S)-4-fluoronon-1-ynyl]cyclopentyl]-2,2,3-trihydroxyhept-5-enamide CCCCCC(CC#CC1CCCC1CC=CCC(C(C(=O)N)(O)O)O)F 3.500 159182399;159182400;159182401;159182402 PUBCHEM:(159182399 159182400 159182401 159182402) 2 406.236 827 13.780 731135286574089597 731118015126346298 11062 +1 1 0.026 0.026 -482.907 1.000 1.000 123.097 C25H35NO4 [M + H]+ C25H36NO4+ WUUQBRHWNUFEEB InChI=1S/C25H35NO4/c1-6-25(3,4)26-16-21(27)17-30-24-15-19(10-14-23(24)29-5)9-13-22(28)20-11-7-18(2)8-12-20/h7-8,10-12,14-15,21,26-27H,6,9,13,16-17H2,1-5H3 Alprafenone CCC(C)(C)NCC(COC1=C(C=CC(=C1)CCC(=O)C2=CC=C(C=C2)C)OC)O 4.300 76964474;76964475;65951 MESH:(65951);PUBCHEM:(76964474 76964475 65951);PUBMED:(null) 70 414.265 827 13.783 731135381566687290 731118015180872254 11064 +1 1 0.083 0.083 -370.007 1.000 1.000 172.518 C28H39NO4 [M + H]+ C28H40NO4+ VWVSRQXJHVBOPN InChI=1S/C28H39NO4/c1-21(2)9-7-11-23(5)13-15-25(16-14-24(6)12-8-10-22(3)4)28(30)33-27-19-17-26(18-20-27)29(31)32/h9-10,13-14,17-20,25H,7-8,11-12,15-16H2,1-6H3 (4-Nitrophenyl) 2-(3,7-dimethylocta-2,6-dienyl)-5,9-dimethyldeca-4,8-dienoate CC(=CCCC(=CCC(CC=C(C)CCC=C(C)C)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])C)C 9.100 86739207;54415097 TeroMol:(TKC071348);PUBCHEM:(86739207 54415097) 8388610 454.296 827 13.783 731135308367693262 731118015222815298 11065 +1 1 0.952 0.952 -9.234 1.000 1.000 173.124 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 827 13.784 731135329628620457 731118015285729862 11066 +1 1 -Infinity -Infinity -212.011 1.000 1.000 72.176 C17H29O4 [M + H]+ C17H30O4+ SSNVVENISBILFO InChI=1S/C17H29O4/c1-6-9-10-11-12-13(4)14(5)15(16(18)20-7-2)17(19)21-8-3/h4,14-15H,6-12H2,1-3,5H3 CCCCCCC(=[CH])C(C)C(C(=O)OCC)C(=O)OCC 5.600 100968601 PUBCHEM:(100968601) 2 298.215 828 13.795 731135419881654708 731118015445113426 11069 +1 1 0.065 0.065 -572.998 1.000 1.000 46.005 C37H48N2O7 [M + H]+ C37H49N2O7+ YDCXQLUDGIVYHN InChI=1S/C37H48N2O7/c1-5-6-23-37(3,4)34(43)22-21-31-30(32(41)24-33(31)42)11-9-7-8-10-12-35(44)46-29-19-17-28(18-20-29)39-36(45)26-13-15-27(16-14-26)38-25(2)40/h7,9,13-22,30-31,33-34,42-43H,5-6,8,10-12,23-24H2,1-4H3,(H,38,40)(H,39,45) [4-[(4-acetamidobenzoyl)amino]phenyl] (E)-7-[(1R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)OC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC(=O)C)O)O 5.200 156358875;6449809;46931449 CHEBI:(187307);MESH:(6449809);PUBCHEM:(156358875 6449809 46931449);PUBMED:(null) 102 633.354 828 13.798 731135324280882783 731118015482862166 11070 +1 1 0.993 0.993 -10.431 1.000 1.000 163.783 C23H31NO3 [M + H]+ C23H32NO3+ CHOLQJRIMZGPNC InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2 Piperchabamide B C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 5.900 75029710;44453655 COCONUT:(CNP0248946);SUPERNATURAL:(SN0045952);PUBCHEM:(75029710 44453655);LOTUS:(Q104959086 Q104959087);PUBMED:(null) 271581250 370.238 828 13.801 731135300419487160 731118015549971034 11071 +1 1 0.071 0.071 -460.521 1.000 1.000 114.019 C36H46N2O4 [M + H]+ C36H47N2O4+ FUQNVLVKZFXFNI InChI=1S/C36H46N2O4/c1-36(2)20-7-22-37(26-36)21-5-6-25-42-30-14-10-27(11-15-30)28-18-23-38(24-19-28)35(41)33-16-12-29(13-17-34(39)40)31-8-3-4-9-32(31)33/h3-4,8-12,14-16,28H,5-7,13,17-26H2,1-2H3,(H,39,40) 3-(4-(4-(4-(4-(3,3-Dimethyl-1-piperidyl)butoxy)phenyl)piperidine-1-carbonyl)-1-naphthyl)propanoic acid CC1(CCCN(C1)CCCCOC2=CC=C(C=C2)C3CCN(CC3)C(=O)C4=CC=C(C5=CC=CC=C54)CCC(=O)O)C 4.700 76956202 MESH:(76956202);PUBCHEM:(76956202);PUBMED:(null) 70 571.354 828 13.802 731135324935194223 731118015596108382 11072 +1 1 0.085 0.085 -286.486 1.000 1.000 124.839 C27H39NO4 [M + H]+ C27H40NO4+ UFQHSOJSTYWVQI InChI=1S/C27H39NO4/c1-3-5-7-9-10-12-14-22(13-11-8-6-4-2)20-30-27(29)24(19-28)17-23-15-16-25-26(18-23)32-21-31-25/h15-18,22H,3-14,20-21H2,1-2H3 2-Hexyldecyl 3-(2H-1,3-benzodioxol-5-YL)-2-cyanoprop-2-enoate CCCCCCCCC(CCCCCC)COC(=O)C(=CC1=CC2=C(C=C1)OCO2)C#N 8.188 71372513 PUBCHEM:(71372513);DSSTox:(DTXSID60795384) 137438953474 442.296 828 13.802 731135466836888364 731118015633857122 11073 +1 1 0.039 0.039 -342.248 1.000 1.000 82.832 C30H42N2O2 [M + H]+ C30H43N2O2+ XASZHQNADXWANO InChI=1S/C30H42N2O2/c1-29(2)28-24(22-16-20(12-14-31(4)5)8-10-26(22)33-29)18-30(3)19-25(28)23-17-21(13-15-32(6)7)9-11-27(23)34-30/h8-11,16-17,24-25,28H,12-15,18-19H2,1-7H3 Isoalfileramine CC1(C2C(CC3(CC2C4=C(O3)C=CC(=C4)CCN(C)C)C)C5=C(O1)C=CC(=C5)CCN(C)C)C 5.400 14680303;163106520 COCONUT:(CNP0426486);SUPERNATURAL:(SN0425111);PUBCHEM:(14680303 163106520);LOTUS:(Q105324117);KNAPSACK:(XASZHQNADXWANO-UHFFFAOYSA-N) 271581202 463.333 828 13.805 731135427985050087 731118015713548906 11075 +1 1 0.217 0.217 -403.886 1.000 1.000 80.208 C25H38N2O3 [M + H]+ C25H39N2O3+ WFVBMBLZTHGCIK InChI=1S/C25H38N2O3/c1-29-16-5-15-27(19-22-6-4-14-26-13-3-2-7-23(22)26)25(28)11-9-20-8-10-24-21(18-20)12-17-30-24/h8,10,18,22-23H,2-7,9,11-17,19H2,1H3 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-methoxypropyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]propanamide COCCCN(CC1CCCN2C1CCCC2)C(=O)CCC3=CC4=C(C=C3)OCC4 3.500 163005625;122169729 COCONUT:(CNP0279898);SUPERNATURAL:(SN0409139);PUBCHEM:(163005625 122169729) 3145730 415.296 828 13.807 731135316190070270 731118015751297646 11076 +1 1 0.045 0.045 -198.967 1.000 1.000 127.708 C19H26O3 [M + H]+ C19H27O3+ JHNOTXHIYSVYSU InChI=1S/C19H26O3/c1-15(2)6-4-8-18(19(20)21)9-5-7-16(3)10-11-17-12-13-22-14-17/h6,9-10,12-14H,4-5,7-8,11H2,1-3H3,(H,20,21) 8-(furan-3-yl)-6-methyl-2-(4-methylpent-3-en-1-yl)octa-2,6-dienoic acid CC(=CCCC(=CCCC(=CCC1=COC=C1)C)C(=O)O)C 5.300 162937476 COCONUT:(CNP0207680);SUPERNATURAL:(SN0165690);PUBCHEM:(162937476);LOTUS:(Q105128117 Q105128116) 271581186 303.196 828 13.807 731135474256612219 731118015830989430 11078 +1 1 0.433 0.433 -70.792 1.000 1.000 70.841 C17H36O4 [M + H]+ C17H37O4+ ASULYNFXTCGEAN InChI=1S/C17H36O4/c1-2-3-4-5-6-7-8-9-10-12-19-14-16-21-17-15-20-13-11-18/h18H,2-17H2,1H3 CCCCCCCCCCCOCCOCCOCCO 3.963 10040734 NORMAN:(NS00076672);PUBCHEM:(10040734);DSSTox:(DTXSID30434657) 137439215618 305.269 828 13.808 731135324490597995 731118015868738170 11079 +1 1 0.371 0.371 -358.197 0.803 0.811 19.925 C23H31NO3 [M + K]+ C23H31KNO3+ CHOLQJRIMZGPNC InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2 Piperchabamide B C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 5.900 75029710;44453655 COCONUT:(CNP0248946);SUPERNATURAL:(SN0045952);PUBCHEM:(75029710 44453655);LOTUS:(Q104959086 Q104959087);PUBMED:(null) 271581250 408.194 828 13.808 731135329456653982 731118015906486910 11080 +1 1 0.057 0.057 -456.942 1.000 1.000 170.926 C27H35NO5 [M + H]+ C27H36NO5+ KHGIXBBOOWJFIX InChI=1S/C27H35NO5/c1-16(2)13-28(14-17(3)4)15-21-22(29)10-9-20-26(30)25(18(5)33-27(20)21)19-8-11-23(31-6)24(12-19)32-7/h8-12,16-17,29H,13-15H2,1-7H3 CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN(CC(C)C)CC(C)C)C3=CC(=C(C=C3)OC)OC 5.600 52148895 COCONUT:(CNP0453122);SUPERNATURAL:(SN0185582);PUBCHEM:(52148895) 3145730 454.259 829 13.809 731135400420083885 731118015990372998 11082 +1 1 0.437 0.437 -169.458 0.992 0.654 94.272 C22H28FN3O5 [M + K]+ C22H28FKN3O5+ SSWRCJHQCCZEDH InChI=1S/C22H28FN3O5/c1-6-24-12-15(20(28)29)19(27)14-9-16(23)18(10-17(14)24)25-7-8-26(13(2)11-25)21(30)31-22(3,4)5/h9-10,12-13H,6-8,11H2,1-5H3,(H,28,29) 1-Ethyl-6-fluoro-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(C(C3)C)C(=O)OC(C)(C)C)F)C(=O)O 2.964 91309481 PUBCHEM:(91309481) 2 472.163 829 13.809 731135410259921210 731118015948429954 11081 +1 1 0.532 0.532 -62.692 1.000 0.987 44.101 C21H44O6 [M + H3N + H]+ C21H48NO6+ CKWBDGZSZXLHRJ InChI=1S/C21H44O6/c1-2-3-4-5-6-7-8-9-10-12-23-14-16-25-18-20-27-21-19-26-17-15-24-13-11-22/h22H,2-21H2,1H3 3,6,9,12,15-Pentaoxahexacosan-1-ol CCCCCCCCCCCOCCOCCOCCOCCOCCO 3.762 10069110 NORMAN:(NS00076625);PUBCHEM:(10069110);DSSTox:(DTXSID60435152);PUBMED:(null) 137439215682 410.348 829 13.810 731135330433926857 731118016128785042 11085 +1 1 0.262 0.709 -133.558 1.000 1.000 179.942 C18H29NO [M + H]+ C18H30NO+ WNSKMJPVTNVRSD InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20) N-(2-methylpropyl)tetradeca-2,4,8,10-tetraenamide CCCC=CC=CCCC=CC=CC(=O)NCC(C)C 5.200 71338426 COCONUT:(CNP0108086);SUPERNATURAL:(SN0415173);PUBCHEM:(71338426);DSSTox:(DTXSID20766010);LOTUS:(Q105309274) 137710534658 276.233 829 13.810 731135413472758128 731118016183310998 11086 +1 1 0.080 0.080 -340.175 1.000 0.984 37.614 C27H35NO5 [M + Na]+ C27H35NNaO5+ JXZNITFDNFWNGO InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3 2-cyclohexanecarbonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CCCCC4)OC)OC)OC 5.200 3330901;1761226;1761228 COCONUT:(CNP0421174);SUPERNATURAL:(SN0178348);PUBCHEM:(3330901 1761226 1761228) 3145730 476.241 829 13.811 731135318308193822 731118016221059738 11087 +1 1 0.468 0.468 -86.088 1.000 1.000 65.704 C21H44O6 [M + H]+ C21H45O6+ CKWBDGZSZXLHRJ InChI=1S/C21H44O6/c1-2-3-4-5-6-7-8-9-10-12-23-14-16-25-18-20-27-21-19-26-17-15-24-13-11-22/h22H,2-21H2,1H3 3,6,9,12,15-Pentaoxahexacosan-1-ol CCCCCCCCCCCOCCOCCOCCOCCOCCO 3.762 10069110 NORMAN:(NS00076625);PUBCHEM:(10069110);DSSTox:(DTXSID60435152);PUBMED:(null) 137439215682 393.322 829 13.813 731135319335798320 731118016258808478 11088 +1 1 0.048 0.048 -534.757 1.000 0.865 40.777 C41H60N2O4 [M + H]+ C41H61N2O4+ ZSVBTBNMOURQFE InChI=1S/C41H60N2O4/c1-8-43(39(36-18-13-10-14-19-36)40(45)32(7)35-21-15-20-34(23-24-35)29(2)3)26-31(6)22-25-38(44)37(42-41(46)30(4)5)28-47-27-33-16-11-9-12-17-33/h9-14,16-19,26,29-30,32,34-35,37,39H,8,15,20-25,27-28H2,1-7H3,(H,42,46) N-[(E,2R)-7-[ethyl-[2-oxo-1-phenyl-3-(4-propan-2-ylcycloheptyl)butyl]amino]-6-methyl-3-oxo-1-phenylmethoxyhept-6-en-2-yl]-2-methylpropanamide CCN(C=C(C)CCC(=O)C(COCC1=CC=CC=C1)NC(=O)C(C)C)C(C2=CC=CC=C2)C(=O)C(C)C3CCCC(CC3)C(C)C 9.800 141942787 PUBCHEM:(141942787) 2 645.463 829 13.813 731135329951581875 731118016300751522 11089 +1 1 0.007 0.007 -423.948 1.000 0.923 14.270 C41H60N2O4 [M + Na]+ C41H60N2NaO4+ KJJVWLFINCMXBK InChI=1S/C41H60N2O4/c1-26(23-31(39(6,7)8)36(46)27(2)38(3,4)5)15-21-34(44)42-29-17-19-30(20-18-29)43-35(45)22-16-28-24-32(40(9,10)11)37(47)33(25-28)41(12,13)14/h17-20,23-25,46-47H,2,15-16,21-22H2,1,3-14H3,(H,42,44)(H,43,45) (4E,6Z)-6-tert-butyl-N-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]-7-hydroxy-4,9,9-trimethyl-8-methylidenedeca-4,6-dienamide CC(=CC(=C(C(=C)C(C)(C)C)O)C(C)(C)C)CCC(=O)NC1=CC=C(C=C1)NC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C 11.400 138517720 PUBCHEM:(138517720) 2 667.445 829 13.814 731135405667158280 731118016338500262 11090 +1 1 0.004 0.004 -277.332 0.998 0.999 111.790 C33H63N3O9 [M + H]+ C33H64N3O9+ GDFHUAGAYOWDBS InChI=1S/C33H63N3O9/c1-28(2)16-40-22-31(37,23-41-17-28)13-34-7-9-35(14-32(38)24-42-18-29(3,4)19-43-25-32)11-12-36(10-8-34)15-33(39)26-44-20-30(5,6)21-45-27-33/h37-39H,7-27H2,1-6H3 3-[[4,7-Bis[(3-hydroxy-7,7-dimethyl-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-7,7-dimethyl-1,5-dioxocan-3-ol CC1(COCC(COC1)(CN2CCN(CCN(CC2)CC3(COCC(COC3)(C)C)O)CC4(COCC(COC4)(C)C)O)O)C -0.300 18740668 PUBCHEM:(18740668) 2 646.466 829 13.815 731135328802342546 731118016418192046 11092 +1 1 0.414 0.414 -210.630 1.000 1.000 158.618 C31H44N2O4 [M + H]+ C31H45N2O4+ IQEDQEFKHVXVLW InChI=1S/C31H44N2O4/c1-4-5-6-7-9-12-25-26(31(35)33-17-10-8-11-18-33)15-14-24(29(25)30(34)32-20-22(2)3)23-13-16-27-28(19-23)37-21-36-27/h9,12-16,19,22,24-26,29H,4-8,10-11,17-18,20-21H2,1-3H3,(H,32,34) 2-(2H-1,3-benzodioxol-5-yl)-6-(hept-1-en-1-yl)-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide CCCCCC=CC1C(C=CC(C1C(=O)NCC(C)C)C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4 6.500 163021957;11272161;72778320 COCONUT:(CNP0298675);SUPERNATURAL:(SN0152311);PUBCHEM:(163021957 11272161 72778320);LOTUS:(Q105117748 Q105117749) 271581186 509.338 829 13.815 731135422419208650 731118016376249002 11091 +1 1 0.077 0.077 -67.505 1.000 1.000 197.192 C15H24O [M - H2O + H]+ C15H23+ UIMSQVVHHIUQOZ InChI=1S/C15H24O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,8-9,11-12,16H,1,7,10H2,2-5H3 Brickelliol CC(=CCCC(=CC=CC(C)(C=C)O)C)C 4.600 154734787;53441801;162945410;10176834;88426543;11806225 COCONUT:(CNP0215884);NORMAN:(NS00024028);TeroMol:(TKC034526 TKC133594);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0371376);PUBCHEM:(154734787 53441801 162945410 10176834 88426543 11806225);DSSTox:(DTXSID40897436 DTXSID601019610);LOTUS:(Q105273489 Q105273486);KNAPSACK:(UIMSQVVHHIUQOZ-UHFFFAOYSA-N) 137786294290 203.180 829 13.817 731135329980942013 731118016493689526 11094 +1 1 0.542 0.542 -37.547 1.000 1.000 61.696 C19H40O5 [M + H3N + H]+ C19H44NO5+ MGAAPFMMNKLGSQ InChI=1S/C19H40O5/c1-2-3-4-5-6-7-8-9-10-12-21-14-16-23-18-19-24-17-15-22-13-11-20/h20H,2-19H2,1H3 3,6,9,12-Tetraoxatricosan-1-ol CCCCCCCCCCCOCCOCCOCCOCCO 3.863 71329263 NORMAN:(NS00076622);PUBCHEM:(71329263);DSSTox:(DTXSID70758107) 137439215618 366.322 829 13.818 731135330559755988 731118016535632570 11095 +1 1 0.076 0.076 -204.728 1.000 1.000 122.552 C19H40O5 [M + H]+ C19H41O5+ MGAAPFMMNKLGSQ InChI=1S/C19H40O5/c1-2-3-4-5-6-7-8-9-10-12-21-14-16-23-18-19-24-17-15-22-13-11-20/h20H,2-19H2,1H3 3,6,9,12-Tetraoxatricosan-1-ol CCCCCCCCCCCOCCOCCOCCOCCO 3.863 71329263 NORMAN:(NS00076622);PUBCHEM:(71329263);DSSTox:(DTXSID70758107) 137439215618 349.295 829 13.818 731135331704801005 731118016615324354 11097 +1 1 0.117 0.117 -374.273 1.000 0.999 112.919 C28H35NO5 [M + H]+ C28H36NO5+ GINWEYUMJHXEPY InChI=1S/C28H35NO5/c1-4-5-6-7-8-9-10-11-18-33-23-15-13-22(14-16-23)27-29-24(28(30)34-27)19-21-12-17-25(31-2)26(20-21)32-3/h12-17,19-20H,4-11,18H2,1-3H3 2-(4-Decoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one CCCCCCCCCCOC1=CC=C(C=C1)C2=NC(=CC3=CC(=C(C=C3)OC)OC)C(=O)O2 8.000 5861420;3561810 SUPERNATURAL:(SN0106694);PUBCHEM:(5861420 3561810) 1048578 466.260 829 13.818 731135341821462300 731118016573381310 11096 +1 1 0.195 0.195 -246.923 1.000 0.987 79.554 C36H44O11 [M + H]+ C36H45O11+ DNPSPFNXLUXAJI InChI=1S/C36H44O11/c1-21(37)42-35-31-25(14-9-15-40-31)44-28-17-29-34(47-33(28)35)36(43-22(2)38)32-27(45-29)16-26(41-19-24-12-7-4-8-13-24)30(46-32)20-39-18-23-10-5-3-6-11-23/h3-8,10-13,25-36H,9,14-20H2,1-2H3 CC(=O)OC1C2C(CCCO2)OC3C1OC4C(C3)OC5CC(C(OC5C4OC(=O)C)COCC6=CC=CC=C6)OCC7=CC=CC=C7 3.100 101174378 PUBCHEM:(101174378) 2 653.297 829 13.820 731135403809081540 731118016657267398 11098 +1 5 0.026 0.138 -200.284 0.037 0.013 23.376 C25H27NO2 [M + H]+ C25H28NO2+ MHJBZVSGOZTKRH InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3 4-[(Z)-3,3,4,4,4-pentadeuterio-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3 6.300 74603010;3035980;10090750;45038886;130621 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00001526 NS00093647);HMDB:(HMDB0060666);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(54613017 10090750 3035980);METACYC:(CPD-23695);CHEBI:(80555);KEGG:(C16547);MESH:(3035980 10090750);PUBCHEM:(74603010 3035980 10090750 45038886 130621);DSSTox:(DTXSID10145698 DTXSID70150869 DTXSID80149880);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137560852846 374.209 829 13.821 731135334707922694 731118016695016138 11099 +1 3 0.151 0.151 -430.402 0.106 0.152 44.033 C23H30FN5O4 [M + K]+ C23H30FKN5O4+ PBLPXZUWQDVCAI InChI=1S/C23H30FN5O4/c24-17-4-1-3-16(13-17)22(32)28-11-12-29(23(33)15-6-9-25-10-7-15)19(14-28)21(31)27-18-5-2-8-26-20(18)30/h1,3-4,13,15,18-19,25H,2,5-12,14H2,(H,26,30)(H,27,31) 4-(3-fluorobenzoyl)-N-(2-oxopiperidin-3-yl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide C1CC(C(=O)NC1)NC(=O)C2CN(CCN2C(=O)C3CCNCC3)C(=O)C4=CC(=CC=C4)F 0.000 162797195;85006637;9423850;9423851 COCONUT:(CNP0013441);SUPERNATURAL:(SN0280860);PUBCHEM:(162797195 85006637 9423850 9423851);PUBMED:(null) 3145794 498.192 829 13.823 731135343440463679 731118016732764878 11100 +1 1 0.114 0.114 -88.663 1.000 1.000 167.918 C20H31NO [M + H]+ C20H32NO+ DGNHWXGTSUFJLD InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3 Hexadeca-2E,7Z-Diene-10-Ynoic Acid Pyrrolidide CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1 5.600 162896064 COCONUT:(CNP0163506);SUPERNATURAL:(SN0065141);PUBCHEM:(162896064);LOTUS:(Q104978921 Q104978919) 271581186 302.248 830 13.825 731135343339800376 731118016816650966 11102 +1 1 0.588 0.688 -141.131 1.000 1.000 216.505 C22H39NO2 [M + H]+ C22H40NO2+ GRALDOVISFMWKP InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,15-16,24H,2-5,8,11-14,17-21H2,1H3,(H,23,25) (5Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,11,14-trienamide CCCCCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.800 155558297 LIPIDMAPS:(LMFA08040065);PUBCHEM:(155558297);PUBMED:(null) 2147483714 350.306 830 13.832 731135346686855002 731118016862788314 11103 +1 1 0.144 0.144 -444.484 1.000 1.000 150.670 C28H37NO5 [M + H]+ C28H38NO5+ YOQMOYBGVMCQQH InChI=1S/C28H37NO5/c1-5-31-24-12-9-19(16-25(24)32-6-2)15-23-22-18-27(34-8-4)26(33-7-3)17-21(22)13-14-29(23)28(30)20-10-11-20/h9,12,16-18,20,23H,5-8,10-11,13-15H2,1-4H3 2-cyclopropanecarbonyl-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline CCOC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CC4)OCC)OCC)OCC 5.100 3806563;1415335;1415336 COCONUT:(CNP0188738);SUPERNATURAL:(SN0456134);PUBCHEM:(3806563 1415335 1415336) 3145730 468.275 830 13.832 731135361970898810 731118016904731358 11104 +1 1 0.022 0.022 -493.813 1.000 1.000 131.827 C26H40N2O3 [M + H]+ C26H41N2O3+ IZEABOBGVFICOX InChI=1S/C26H40N2O3/c1-3-5-7-11-18-29-21-24(31-19-12-8-6-4-2)22-30-20-23-14-13-16-26(28-23)25-15-9-10-17-27-25/h9-10,13-17,24H,3-8,11-12,18-22H2,1-2H3 2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine CCCCCCOCC(COCC1=NC(=CC=C1)C2=CC=CC=N2)OCCCCCC 5.600 131635625 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(131635625) 16777218 429.312 830 13.832 731135439934622267 731118016942480098 11105 +1 1 0.752 0.752 -90.901 1.000 1.000 190.907 C17H29NO [M + H]+ C17H30NO+ HVPYTURTWHZGJP InChI=1S/C17H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16(2)3/h4,11-14,16H,1,5-10,15H2,2-3H3,(H,18,19) (2E,4E)-N-(2-methylpropyl)trideca-2,4,12-trienamide CC(C)CNC(=O)C=CC=CCCCCCCC=C 5.500 22020510;87901236 PUBCHEM:(22020510 87901236) 2 264.232 830 13.834 731135337694267159 731118016984423142 11106 +1 1 0.111 0.111 -149.818 1.000 1.000 232.036 C22H36O3 [M + H]+ C22H37O3+ LZGVQJDYLAUCGI InChI=1S/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h15,19-20H,2,7-14H2,1,3-6H3 5-(5,5,8a-trimethyl-2-methylidene-7-oxo-decahydronaphthalen-1-yl)-3-methylpentyl acetate CC(CCC1C(=C)CCC2C1(CC(=O)CC2(C)C)C)CCOC(=O)C 5.000 124798575;124798576;124798577;75368758;100855366 COCONUT:(CNP0348895);NORMAN:(NS00096993);TeroMol:(TKC197221 TKC197224 TKC197223 TKC197222);CHEBI:(181614);SUPERNATURAL:(SN0219456);PUBCHEM:(124798575 124798576 124798577 75368758 100855366);GNPS:(CCMSLIB00000850549);PUBMED:(null) 11800674 349.274 830 13.835 731135405029624026 731118017026366186 11107 +1 1 0.071 0.071 -415.697 1.000 1.000 107.924 C29H42N2O5 [M + H]+ C29H43N2O5+ IFTVVUGBOQTQJH InChI=1S/C29H43N2O5/c1-21(2)29(20-30,23-18-26(34-7)28(36-9)27(19-23)35-8)14-10-15-31(3,4)16-13-22-11-12-24(32-5)25(17-22)33-6/h11-12,17-19,21H,10,13-16H2,1-9H3/q+1 [4-Cyano-5-methyl-4-(3,4,5-trimethoxyphenyl)hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium CC(C)C(CCC[N+](C)(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC 5.244 134083 MESH:(134083);PUBCHEM:(134083);DSSTox:(DTXSID101002868);PUBMED:(null) 137438953542 499.317 830 13.837 731135486030023607 731118017068309230 11108 +1 1 0.621 0.621 -202.745 1.000 1.000 169.000 C23H37NO2 [M + H]+ C23H38NO2+ LZHCSJBKBARIFQ InChI=1S/C23H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-21-20-22(21)25/h6-7,9-10,12-13,15-16,21-22,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26) Cyclopropanolamide, 13a CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1CC1O 5.600 42617983;42617984;42617989;42617990 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(42617983 42617984 42617989 42617990);PUBMED:(null) 16777282 360.290 830 13.839 731135407781087513 731118017110252274 11109 +1 1 0.048 0.048 -263.899 1.000 1.000 163.233 C14H28FNO [M + H]+ C14H29FNO+ UZVVNLWVNXGULT InChI=1S/C14H28FNO/c1-3-14(4-2)12-13(8-11-17-14)16-10-7-5-6-9-15/h13,16H,3-12H2,1-2H3 2,2-diethyl-N-(5-fluoropentyl)oxan-4-amine CCC1(CC(CCO1)NCCCCCF)CC 3.300 114280230 PUBCHEM:(114280230) 2 246.222 830 13.840 731135344526788424 731118017181555446 11110 +1 1 0.057 0.057 -660.190 0.982 0.566 58.625 C44H49NO12 [M + H]+ C44H50NO12+ JLNRECCMOUOALD InChI=1S/C44H49NO12/c1-4-7-8-10-25(18-39(52)57-43(44(55)56)33(22-45-6-3)27-16-36(49)41(53)37(50)17-27)30-21-38(51)42(54)40-23(5-2)13-26(15-32(30)40)31-20-35(48)34(47)19-29(31)24-11-9-12-28(46)14-24/h9,11-12,14-21,23,33,43,45-51,53-54H,4-8,10,13,22H2,1-3H3,(H,55,56) 2-{[3-(5-ethyl-3,4-dihydroxy-7-{3',4,5-trihydroxy-[1,1'-biphenyl]-2-yl}-5,6-dihydronaphthalen-1-yl)oct-2-enoyl]oxy}-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid CCCCCC(=CC(=O)OC(C(CNCC)C1=CC(=C(C(=C1)O)O)O)C(=O)O)C2=CC(=C(C3=C2C=C(CC3CC)C4=CC(=C(C=C4C5=CC(=CC=C5)O)O)O)O)O 5.800 162841321;162841322;162841323 COCONUT:(CNP0101843);SUPERNATURAL:(SN0168691);PUBCHEM:(162841321 162841322 162841323) 3145730 784.335 830 13.841 731135454082009762 731118017227692794 11111 +1 1 0.169 0.169 -51.114 1.000 1.000 118.074 C15H26O [M - H2O + H]+ C15H25+ AMILRBHWXUUICG InChI=1S/C15H26O/c1-12(2)8-6-9-13(3)10-7-11-14(4)15(5)16/h8,10,16H,6-7,9,11H2,1-5H3 3,7,11-Trimethyldodeca-2,6,10-trien-2-ol CC(=CCCC(=CCCC(=C(C)O)C)C)C 5.400 87664973 PUBCHEM:(87664973) 2 205.195 831 13.845 731135344619063117 731118017290607358 11112 +1 1 0.054 0.054 -348.894 1.000 1.000 122.912 C34H38O12 [M + H]+ C34H39O12+ PIKQMSVVQRQPKQ InChI=1S/C34H38O12/c1-17(35)9-7-11-21-13-23-25(15-43-21)29(39)33(5,45-19(3)37)31(41)27(23)28-24-14-22(12-8-10-18(2)36)44-16-26(24)30(40)34(6,32(28)42)46-20(4)38/h13-18,35-36H,7-12H2,1-6H3 Cochliodone E CC(CCCC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)OC(=O)C)C3=C4C=C(OC=C4C(=O)C(C3=O)(C)OC(=O)C)CCCC(C)O)O 1.900 162893162;139585114 COCONUT:(CNP0160269);SUPERNATURAL:(SN0286297);PUBCHEM:(162893162 139585114);LOTUS:(Q77384010) 271581186 639.246 831 13.846 731135405205784817 731118017340939010 11113 +1 1 0.107 0.107 -154.055 1.000 1.000 49.941 C19H35NO2S [M + Na]+ C19H35NNaO2S+ JFAKIPGKAARSCP InChI=1S/C19H35NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-23(21,22)20-19/h17-18H,2-16H2,1H3 3-Hexadecyl-1,2-thiazole 1,1-dioxide CCCCCCCCCCCCCCCCC1=NS(=O)(=O)C=C1 7.400 140363715 PUBCHEM:(140363715) 2 364.228 831 13.849 731135346615551823 731118017382882054 11114 +1 1 0.026 0.026 -356.824 1.000 1.000 142.141 C19H35NO2S [M + H]+ C19H36NO2S+ BAGWWHWHYXXQCV InChI=1S/C19H35NO2S/c1-23-18-9-7-5-3-2-4-6-8-16-14-22-15-17(16)19(18)20-10-12-21-13-11-20/h16-19H,2-15H2,1H3 4-[5-(methylsulfanyl)-tetradecahydrocyclododeca[c]furan-4-yl]morpholine CSC1CCCCCCCCC2COCC2C1N3CCOCC3 4.400 124788424;124788426;6568456;6568457;6351184;929285;1751528;1751529;3775477;11873221;11873222;11873223;11873224 COCONUT:(CNP0170604);SUPERNATURAL:(SN0020132);PUBCHEM:(124788424 124788426 6568456 6568457 6351184 929285 1751528 1751529 3775477 11873221 11873222 11873223 11873224) 3145730 342.246 831 13.851 731135426353465814 731118017420630794 11115 +1 1 0.013 0.013 -405.155 1.000 0.002 103.162 C20H34N4O2 [M + Na]+ C20H34N4NaO2+ BKUUUVGSUZGWRO InChI=1S/C20H34N4O2/c1-14(25)24-8-6-16(7-9-24)21-19-11-15(20(19,2)3)10-17-12-18(26-22-17)13-23(4)5/h12,15-16,19,21H,6-11,13H2,1-5H3 1-(4-{[3-({5-[(dimethylamino)methyl]-1,2-oxazol-3-yl}methyl)-2,2-dimethylcyclobutyl]amino}piperidin-1-yl)ethan-1-one CC(=O)N1CCC(CC1)NC2CC(C2(C)C)CC3=NOC(=C3)CN(C)C 1.800 76410382;56774298 COCONUT:(CNP0319351);SUPERNATURAL:(SN0028324);PUBCHEM:(76410382 56774298);PUBMED:(null) 3145794 385.257 831 13.852 731135362260305798 731118017458379534 11116 +1 1 0.044 0.044 -678.242 1.000 0.966 60.099 C39H50N2O7 [M + H]+ C39H51N2O7+ SWUJYPRRAHYZEN InChI=1S/C39H50N2O7/c1-6-7-8-9-14-34(42)45-25-39-18-17-30(26(2)3)35(39)31(46-36(43)28-12-10-19-40-23-28)22-38(5)32(48-38)16-15-27(4)21-33(39)47-37(44)29-13-11-20-41-24-29/h10-13,19-21,23-24,31-33,35H,6-9,14-18,22,25H2,1-5H3 CCCCCCC(=O)OCC12CCC(=C(C)C)C1C(CC3(C(O3)CCC(=CC2OC(=O)C4=CN=CC=C4)C)C)OC(=O)C5=CN=CC=C5 7.483 TeroMol:(TKC121623) 8388608 659.370 831 13.852 731135455222860484 731118017500322578 11117 +1 1 0.044 0.044 -680.319 1.000 0.997 74.718 C47H62N2O6 [M + H]+ C47H63N2O6+ DBOCOXXVFVRTMU InChI=1S/C47H62N2O6/c1-31-12-5-8-27-55-30-35(17-10-15-32(2)14-9-13-31)37-20-26-47(43(37)52)40(21-25-46(54)22-6-7-23-46)36(19-24-45(47,4)53)33(3)41(50)28-34-16-11-18-38-39(34)29-42(51)49-44(38)48/h10-11,13,15-18,37,40,43-44,52-54H,2,6-7,9,12,14,19-30,48H2,1,3-4H3,(H,49,51) 1-amino-5-(3-{1,10-dihydroxy-6-[2-(1-hydroxycyclopentyl)ethyl]-10-methyl-2-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene}-2-oxobutyl)-1,2,3,4-tetrahydroisoquinolin-3-one CC1=CCCC(=C)C=CC=C(COCC#CC1)C2CCC3(C2O)C(C(=C(C)C(=O)CC4=C5CC(=O)NC(C5=CC=C4)N)CCC3(C)O)CCC6(CCCC6)O 3.900 163100789;163100790;163100791 COCONUT:(CNP0421492);TeroMol:(TKC204981 TKC204982);SUPERNATURAL:(SN0061369);PUBCHEM:(163100789 163100790 163100791) 11534338 751.468 831 13.853 731135370829268961 731118017538071318 11118 +1 1 0.781 0.781 -285.672 1.000 1.000 139.958 C26H33NO3 [M + H]+ C26H34NO3+ MZNYKIXDEPFZJF InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28) Endiandramide B CC(C)CNC(=O)C1C2CC3C(C4C1C=CC2C34)CCCC5=CC6=C(C=C5)OCO6 5.600 76165993;56658431;54669854 COCONUT:(CNP0099466);CHEBI:(69318);SUPERNATURAL:(SN0239545);PUBCHEM:(76165993 56658431 54669854);LOTUS:(Q110172945 Q27137660);PUBMED:(null) 271581282 408.254 831 13.854 731135473786850159 731118017575820058 11119 +1 1 0.544 0.612 -179.638 1.000 1.000 144.920 C22H37NO2 [M + H]+ C22H38NO2+ LGEQQWMQCRIYKG InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25) Anandamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO 5.400 124586195;124586196;102602081;53394057;53394404;87622240;87304147;5281969;5353408;154481757;129661216;129847455;129848753;137699489;136212607;92266980;25141437;90885917;153694819;11068072;2185;91385809;122196579;44256596;44421510;24762159 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0004080 HMDB0247676);BloodExposome:(5281969 2185);LIPIDMAPS:(LMFA08040001 LMFA08040044 LMFA08040056);SUPERNATURAL:(SN0204609);MESH:(5281969);PUBCHEM:(124586195 124586196 102602081 53394057 53394404 87622240 87304147 5281969 5353408 154481757 129661216 129847455 129848753 137699489 136212607 92266980 25141437 90885917 153694819 11068072 2185 91385809 122196579 44256596 44421510 24762159);COCONUT:(CNP0226272);NORMAN:(NS00015003);METACYC:(CPD-7598);CHEBI:(2700 178530 107655);KEGG:(C11695);DSSTox:(DTXSID00693996 DTXSID301017453);LOTUS:(Q27185978 Q410228);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139912808814 348.290 831 13.858 731135408959686949 731118017613568798 11120 +1 1 0.671 0.671 -176.251 1.000 1.000 101.639 C23H35NO3 [M + H]+ C23H36NO3+ QXBCJMFMJOLQNR InChI=1S/C23H35NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h14-15,18H,1-13,16-17,19H2 11-(1,3-Benzodioxol-5-yl)-1-piperidin-1-ylundecan-1-one C1CCN(CC1)C(=O)CCCCCCCCCCC2=CC3=C(C=C2)OCO3 6.400 10643103 PUBCHEM:(10643103) 2 374.269 832 13.858 731135361241089903 731118017651317538 11121 +1 1 0.163 0.163 -318.256 0.980 0.979 51.330 C33H54N6O8 [M + Na]+ C33H54N6NaO8+ RVSCVQBXPBHHEE InChI=1S/C33H54N6O8/c1-18(2)20-12-13-38(25(20)29(44)35-21(26(42)28(34)43)14-19-10-9-11-19)30(45)27(33(6,7)8)37-31(46)36-22(32(3,4)5)15-39-23(40)16-47-17-24(39)41/h18-22,25,27H,9-17H2,1-8H3,(H2,34,43)(H,35,44)(H2,36,37,46) (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(3,5-dioxomorpholin-4-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide CC(C)C1CCN(C1C(=O)NC(CC2CCC2)C(=O)C(=O)N)C(=O)C(C(C)(C)C)NC(=O)NC(CN3C(=O)COCC3=O)C(C)(C)C 3.400 146790391 PUBCHEM:(146790391) 2 685.385 832 13.859 731135415418915211 731118017697454886 11122 +1 1 0.210 0.210 -257.995 0.998 0.778 24.583 C26H37N3O3 [M + H]+ C26H38N3O3+ RALSTEXEUOSFHK InChI=1S/C26H37N3O3/c1-18(26-12-20-8-21(13-26)10-22(9-20)14-26)27-25(30)16-29-6-4-28(5-7-29)15-19-2-3-23-24(11-19)32-17-31-23/h2-3,11,18,20-22H,4-10,12-17H2,1H3,(H,27,30) N-[1-(1-adamantyl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide CC(C12CC3CC(C1)CC(C3)C2)NC(=O)CN4CCN(CC4)CC5=CC6=C(C=C5)OCO6 4.100 24427661 PUBCHEM:(24427661) 2 440.291 832 13.863 731135456229493475 731118017739397930 11123 +1 1 0.655 0.655 -73.810 1.000 1.000 159.147 C16H29NO [M + H]+ C16H30NO+ BBRMJCAPNGJKEM InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18) N-Isobutyl-(2E,4E)-Dodecadienamide CCCCCCCC=CC=CC(=O)NCC(C)C 5.500 53344169;53344424;6443006;185577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0371595);HMDB:(HMDB0259472);BloodExposome:(185577 6443006);CHEBI:(70101);SUPERNATURAL:(SN0021217);PUBCHEM:(53344169 53344424 6443006 185577);LOTUS:(Q27138440 Q104923007);GNPS:(CCMSLIB00000848721);PUBMED:(null) 292556906 252.232 832 13.863 731135456439208686 731118017785535278 11124 +1 1 0.448 0.448 -59.530 1.000 1.000 295.201 C15H22O [M + H]+ C15H23O+ WTOYNNBCKUYIKC InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3 Nootkatone CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C 3.900 58721985;9794438;6553902;6569953;51403815;51403816;7567181;60160663;89256616;1760966;20797;1268142;57483265 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013687 HMDB0303909);TeroMol:(TKC033765 TKC133198);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1268142);SUPERNATURAL:(SN0419673);HSDB:(4674-50-4);MESH:(1268142);FooDB:(FDB014799 FDB029762);PUBCHEM:(58721985 9794438 6553902 6569953 51403815 51403816 7567181 60160663 89256616 1760966 20797 1268142 57483265);COCONUT:(CNP0135408);NORMAN:(NS00013048);METACYC:(CPD-18925);CHEBI:(81377 172457);KEGG:(C17914);DSSTox:(DTXSID20904531 DTXSID8047050);LOTUS:(Q417896 Q104667203);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(WTOYNNBCKUYIKC-UHFFFAOYSA-N) 138511911806 219.175 832 13.864 731135362994309008 731118017827478322 11125 +1 1 0.151 0.050 -256.094 1.000 1.000 104.678 C21H37NO2 [M + H]+ C21H38NO2+ HJZRCHUQQYFKIM InChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-19-20(2)17-18-22/h17H,3-16,19H2,1-2H3 Type III cyanolipid 16:0 ester CCCCCCCCCCCCCCCC(=O)OCC(=CC#N)C 8.100 131841359 CHEBI:(187592);LIPIDMAPS:(LMFA07030013);PUBCHEM:(131841359) 2147483682 336.290 832 13.864 731135366542690227 731118017869421366 11126 +1 1 0.015 0.015 -166.512 1.000 1.000 117.791 C12H30N4 [M + Na]+ C12H30N4Na+ WOVJRSMTQMZAJS InChI=1S/C12H30N4/c13-7-5-11-15-9-3-1-2-4-10-16-12-6-8-14/h15-16H,1-14H2 N,N'-Bis(3-aminopropyl)hexane-1,6-diamine C(CCCNCCCN)CCNCCCN -0.400 117835 NORMAN:(NS00028145);PUBCHEM:(117835);DSSTox:(DTXSID20181183) 137439215618 253.236 832 13.866 731135456820890352 731118017907170106 11127 +1 1 0.038 0.038 -383.211 1.000 0.940 128.948 C36H44N2O4 [M + H]+ C36H45N2O4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 569.339 832 13.867 731135511845964958 731118017949113150 11128 +1 1 0.951 0.951 -106.353 1.000 1.000 129.557 C23H41NO2 [M + H]+ C23H42NO2+ GRPWUOMZDOTPOW InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26) (9Z,12Z,15Z)-N-(2-hydroxyethyl)henicosa-9,12,15-trienamide CCCCCC=CCC=CCC=CCCCCCCCC(=O)NCCO 6.600 44333872 PUBCHEM:(44333872);PUBMED:(null) 66 364.321 832 13.871 731135371785570284 731118017991056194 11129 +1 1 0.608 0.608 -111.415 0.998 0.996 140.280 C23H28FN3O5 [M + K]+ C23H28FKN3O5+ HNWRJDIPMQTMIH InChI=1S/C23H28FN3O5/c1-31-22-19-16(21(28)17(23(29)30)13-27(19)14-4-5-14)10-18(24)20(22)26-8-9-32-15(12-26)11-25-6-2-3-7-25/h10,13-15H,2-9,11-12H2,1H3,(H,29,30) 1-Cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]quinoline-3-carboxylic acid COC1=C2C(=CC(=C1N3CCOC(C3)CN4CCCC4)F)C(=O)C(=CN2C5CC5)C(=O)O 0.700 139765652 PUBCHEM:(139765652) 2 484.163 833 13.878 731135445244611167 731118018028804934 11130 +1 1 0.425 0.425 -174.581 1.000 1.000 200.875 C22H33NO2 [M + H]+ C22H34NO2+ MEPKCGBXYVZXCP InChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)23-19-18-20-14-16-21(24)17-15-20/h10-17,24H,2-9,18-19H2,1H3,(H,23,25) Tetradeca-2E,4E-Dienoic Acid Tyramide CCCCCCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O 6.800 129637577 COCONUT:(CNP0259873);SUPERNATURAL:(SN0223507);PUBCHEM:(129637577);LOTUS:(Q105162347 Q105162349) 271581186 344.259 833 13.879 731135382384576582 731118018074942282 11131 +1 1 0.408 0.408 -73.871 1.000 1.000 136.219 C16H31NO [M + H]+ C16H32NO+ CLEMEVDECAYAHV InChI=1S/C16H31NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(18)17-4-2/h4H,2-3,5-15H2,1H3,(H,17,18) N-ethenyltetradecanamide CCCCCCCCCCCCCC(=O)NC=C 6.300 23154412 PUBCHEM:(23154412) 2 254.248 833 13.883 731135366785959869 731118018158828370 11133 +1 1 0.093 0.093 -346.554 0.968 0.296 9.539 C24H31NO3 [M + K]+ C24H31KNO3+ LRPAEWGHKZNZQS InChI=1S/C24H31NO3/c1-2-27-23(26)19-20-13-15-25(16-14-20)17-18-28-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,24H,2,13-19H2,1H3 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester CCOC(=O)CC1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 4.200 195140 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0244414);BloodExposome:(195140);MESH:(195140);PUBCHEM:(195140);DSSTox:(DTXSID50921670);PUBMED:(null) 137459925070 420.194 833 13.883 731135471836498781 731118018200771414 11134 +1 1 0.307 0.307 -256.954 1.000 0.990 10.483 C24H31NO3 [M + Na]+ C24H31NNaO3+ VXTOCKHOCRYKBS InChI=1S/C24H31NO3/c1-16(2)14-25-24(26)12-10-21-19-6-4-3-5-17(19)7-9-20(21)18-8-11-22-23(13-18)28-15-27-22/h7-13,16-17,19-21H,3-6,14-15H2,1-2H3,(H,25,26) 3-[2-(2H-1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-N-(2-methylpropyl)prop-2-enamide CC(C)CNC(=O)C=CC1C2CCCCC2C=CC1C3=CC4=C(C=C3)OCO4 5.800 162955935;162955936;139087475 COCONUT:(CNP0226853);SUPERNATURAL:(SN0402952);MESH:(139087475);PUBCHEM:(162955935 162955936 139087475);PUBMED:(null) 3145798 404.220 833 13.885 731135383248603229 731118018284657502 11136 +1 1 0.974 0.974 -33.827 1.000 1.000 182.890 C24H31NO3 [M + H]+ C24H32NO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 382.238 833 13.887 731135464194476822 731118018448235370 11139 +1 1 0.663 0.770 -48.291 1.000 1.000 144.242 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 833 13.888 731135407252605201 731118018494372718 11140 +1 1 0.044 0.044 -461.657 1.000 1.000 20.828 C25H37NO4 [M + Na]+ C25H37NNaO4+ GIIZNNXWQWCKIB InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O 3.900 9812133;6604001;40466949;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104514;89104515;89104516;89104517;89104518;89104519;89104520;89104521;89104522;89104523;89104531;89104525;89104526;89104527;89104528;89104529;89104530;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552;89104553;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;45040387;10788224;59827440;10938665;5152;164517217 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015073);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6604001 5152);SUPERNATURAL:(SN0106538);HSDB:(89365-50-4);MESH:(5152);PUBCHEM:(9812133 6604001 40466949 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104514 89104515 89104516 89104517 89104518 89104519 89104520 89104521 89104522 89104523 89104531 89104525 89104526 89104527 89104528 89104529 89104530 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552 89104553 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 45040387 10788224 59827440 10938665 5152 164517217);COCONUT:(CNP0338076);NORMAN:(NS00010340);METACYC:(CPD-23557);CHEBI:(64064 64063 64062);KEGG:(C07241);DSSTox:(DTXSID20449038 DTXSID6023571);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563999086 438.262 834 13.895 731135369147353039 731118018536315762 11141 +1 1 0.013 0.013 -394.330 1.000 0.500 46.403 C22H33NO3 [M + H]+ C22H34NO3+ FTQRXKFOEBGLHT InChI=1S/C22H33NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h8-9,15-19,24-26H,1,3-7,10-13H2,2H3 Uncinatine CC12CCCC3(C1CC(C45C3CC(CC4)C(=C)C5O)O)CN(C2)C=CO 2.600 163059489;102121479 COCONUT:(CNP0347939);TeroMol:(TKC196949);SUPERNATURAL:(SN0095247);PUBCHEM:(163059489 102121479);LOTUS:(Q105001220);KNAPSACK:(FTQRXKFOEBGLHT-UHFFFAOYSA-N) 279969810 360.254 834 13.897 731135372515379191 731118018574064502 11142 +1 1 0.046 0.046 -406.009 1.000 1.000 148.589 C25H37NO4 [M + H]+ C25H38NO4+ GIIZNNXWQWCKIB InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O 3.900 9812133;6604001;40466949;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104514;89104515;89104516;89104517;89104518;89104519;89104520;89104521;89104522;89104523;89104531;89104525;89104526;89104527;89104528;89104529;89104530;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552;89104553;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;45040387;10788224;59827440;10938665;5152;164517217 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015073);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6604001 5152);SUPERNATURAL:(SN0106538);HSDB:(89365-50-4);MESH:(5152);PUBCHEM:(9812133 6604001 40466949 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104514 89104515 89104516 89104517 89104518 89104519 89104520 89104521 89104522 89104523 89104531 89104525 89104526 89104527 89104528 89104529 89104530 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552 89104553 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 45040387 10788224 59827440 10938665 5152 164517217);COCONUT:(CNP0338076);NORMAN:(NS00010340);METACYC:(CPD-23557);CHEBI:(64064 64063 64062);KEGG:(C07241);DSSTox:(DTXSID20449038 DTXSID6023571);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563999086 416.280 834 13.898 731135376344778771 731118018616007546 11143 +1 1 0.038 0.131 -213.088 1.000 1.000 141.061 C18H29NO [M + H]+ C18H30NO+ YFRGJIVWBMOBIT InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h5-6,8-9,12-15,17H,4,7,10-11,16H2,1-3H3,(H,19,20) Hazaleamide CCC=CCC=CCCC=CC=CC(=O)NCC(C)C 4.900 20839349;5318941;6439588;133682 COCONUT:(CNP0347206);SUPERNATURAL:(SN0449118);MESH:(6439588);PUBCHEM:(20839349 5318941 6439588 133682);LOTUS:(Q104402070 Q105347762 Q105347763);PUBMED:(null) 271581254 276.233 834 13.900 731135384792107122 731118018662144894 11144 +1 1 0.072 0.091 -384.664 0.999 0.998 46.025 C23H31NO6 [M + H]+ C23H32NO6+ QBIHIGNYQFSBGW InChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28) N-[5-[3-[(2E,4E)-2,5-Dimethyl-1-oxo-2,4-nonadienyl]-4-hydroxy-2-oxo-2H-pyran-6-yl]-1-pentenyl]carbamic acid methyl ester CCCCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)CCCC=CNC(=O)OC)O)C 5.500 135424464;136495108;155293316 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00071812);PUBCHEM:(135424464 136495108 155293316);PUBMED:(null) 17039426 418.223 834 13.901 731135377334634523 731118018699893634 11145 +1 1 0.042 0.042 -451.585 1.000 1.000 60.656 C25H33NO4 [M + H]+ C25H34NO4+ PLZVMRQTFGQDDZ InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27) 2-(3,4-dimethoxyphenyl)-N-{[1-(4-propoxyphenyl)cyclopentyl]methyl}acetamide CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC 5.300 3101490 COCONUT:(CNP0361678);SUPERNATURAL:(SN0289090);PUBCHEM:(3101490) 3145730 412.249 834 13.901 731135378085414951 731118018746030982 11146 +1 1 0.515 0.515 -94.028 1.000 1.000 203.995 C20H31NO [M + H]+ C20H32NO+ OIPHBJBKSAKTTI InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C 6.000 5281152;441549 COCONUT:(CNP0297552);CHEBI:(282);SUPERNATURAL:(SN0266425);KEGG:(C08454);PUBCHEM:(5281152 441549);DSSTox:(DTXSID001183053);LOTUS:(Q105192653 Q27105288);KNAPSACK:(OIPHBJBKSAKTTI-UHFFFAOYSA-N) 137710534962 302.248 834 13.902 731135385702271096 731118018787974026 11147 +1 3 0.131 0.131 -411.282 0.026 0.074 12.673 C23H30FN5O [M + K]+ C23H30FKN5O+ HASPOEMVBFMMCN InChI=1S/C23H30FN5O/c24-20-6-8-22(9-7-20)28-16-12-26(13-17-28)10-11-27-14-18-29(19-15-27)23(30)25-21-4-2-1-3-5-21/h1-9H,10-19H2,(H,25,30) 1-Piperazinecarboxamide, 4-(2-(4-(4-fluorophenyl)-1-piperazinyl)ethyl)-N-phenyl- C1CN(CCN1CCN2CCN(CC2)C(=O)NC3=CC=CC=C3)C4=CC=C(C=C4)F 2.700 3049854 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3049854);DSSTox:(DTXSID10215608) 137506062338 450.205 834 13.902 731135388650866815 731118018825722766 11148 +1 1 0.217 0.217 -390.476 1.000 0.981 29.922 C25H33NO4 [M + Na]+ C25H33NNaO4+ LXWQRNTZFGLEAV InChI=1S/C25H33NO4/c1-16-7-6-11-25(2,3)19(16)9-8-18(27)14-20-22-17(10-12-26(20)4)13-21-23(24(22)28-5)30-15-29-21/h8-9,13,20H,6-7,10-12,14-15H2,1-5H3 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one CC1=C(C(CCC1)(C)C)C=CC(=O)CC2C3=C(C4=C(C=C3CCN2C)OCO4)OC 4.200 4029202;7081862;162878097;162878098;6345813;5933669;3826926;1403196;1403197 COCONUT:(CNP0143556);TeroMol:(TKC166456 TKC166455);SUPERNATURAL:(SN0218413);PUBCHEM:(4029202 7081862 162878097 162878098 6345813 5933669 3826926 1403196 1403197) 11534338 434.231 834 13.902 731135378530011186 731118018863471506 11149 +1 1 0.070 0.070 -348.410 1.000 1.000 49.467 C26H35NO4 [M + Na]+ C26H35NNaO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 448.246 834 13.904 731135410205395248 731118018901220246 11150 +1 1 0.092 0.092 -332.329 1.000 0.995 54.332 C28H42N2O5 [M + H]+ C28H43N2O5+ OBQUKWIVMOIRGG InChI=1S/C28H42N2O5/c1-6-11-20-34-23-12-14-24(15-13-23)35-22-28(31)30(19-18-29(7-2)8-3)26-21-25(32-9-4)16-17-27(26)33-10-5/h12-17,21H,6-11,18-20,22H2,1-5H3 Fenoxedil CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN(CC)CC)C2=C(C=CC(=C2)OCC)OCC 5.600 71731 NORMAN:(NS00050388);CHEBI:(135786);MESH:(71731);PUBCHEM:(71731);DSSTox:(DTXSID30181896 DTXSID50202390);PUBMED:(null) 137439215718 487.317 834 13.905 731135382871115858 731118018938968986 11151 +1 1 0.032 0.032 -420.232 1.000 1.000 58.842 C26H35NO4 [M + H]+ C26H36NO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 426.265 834 13.905 731135384259430497 731118018980912030 11152 +1 1 0.547 0.547 -177.886 1.000 1.000 77.415 C32H44N2O4 [M + H]+ C32H45N2O4+ VNOOPTBSKLNJEH InChI=1S/C32H44N2O4/c1-2-3-6-11-25-14-16-27(31(35)33-18-7-4-8-19-33)26(30(25)32(36)34-20-9-5-10-21-34)15-12-24-13-17-28-29(22-24)38-23-37-28/h12-17,22,25-27,30H,2-11,18-21,23H2,1H3 1-{6-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-pentyl-5-(piperidine-1-carbonyl)cyclohex-2-ene-1-carbonyl}piperidine CCCCCC1C=CC(C(C1C(=O)N2CCCCC2)C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5 6.400 162981290;73085886;11752742 COCONUT:(CNP0253442);SUPERNATURAL:(SN0395117);PUBCHEM:(162981290 73085886 11752742);LOTUS:(Q105289814 Q105289813) 271581186 521.338 834 13.907 731135405637798141 731118019018660770 11153 +1 1 0.014 0.014 -213.542 1.000 1.000 52.116 C25H51NO4 [M + H]+ C25H52NO4+ UESDIJDUGKWPNF InChI=1S/C25H51NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(28)22(21-27)26-25(30)24(29)20-17-6-4-2/h22-24,27-29H,3-21H2,1-2H3,(H,26,30) N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptanamide CCCCCCCCCCCCCCCC(C(CO)NC(=O)C(CCCCC)O)O 7.800 87791717;22974266;18625163 PUBCHEM:(87791717 22974266 18625163) 2 430.390 834 13.907 731135405813958926 731118019073186726 11154 +1 1 0.117 0.117 -627.221 1.000 1.000 214.429 C43H81NO10 [M + Na]+ C43H81NNaO10+ YGHZUFAKQVBOFS InChI=1S/C43H81NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h26,29,34-41,43,45-51H,3-25,27-28,30-32H2,1-2H3,(H,44,52) Termitomycesphin B CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC(C(=C)CCCCCCCCC)O)O)O 10.300 162930055;162930056;162930057;139584286;10101719 COCONUT:(CNP0199918);LIPIDMAPS:(LMSP05010097);SUPERNATURAL:(SN0449634);MESH:(10101719);PUBCHEM:(162930055 162930056 162930057 139584286 10101719);LOTUS:(Q110187891 Q77310105);PUBMED:(null) 2419064902 794.578 835 13.910 731135413766359412 731118019178044334 11156 +1 1 0.026 0.026 -298.696 1.000 1.000 90.546 C26H35NO5 [M + H]+ C26H36NO5+ VZWZYJMJJJWUJG InChI=1S/C26H35NO5/c1-4-8-16(13-18-9-6-7-10-21(18)29)11-12-22(30)23-17(5-2)14-19-24(20(23)15-28)26(32)27(3)25(19)31/h6-7,9-10,13,19-20,22,24,28-30H,4-5,8,11-12,14-15H2,1-3H3 (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione CCCC(=CC1=CC=CC=C1O)CCC(C2=C(CC3C(C2CO)C(=O)N(C3=O)C)CC)O 2.700 23946266 PUBCHEM:(23946266) 2 442.259 835 13.910 731135392799033480 731118019228375986 11157 +1 1 -Infinity -Infinity -216.969 0.998 0.995 48.895 C21H38FNO3 [M + H]+ C21H39FNO3+ NIJJONXBTXTCMV InChI=1S/C21H38FNO3/c1-15-3-5-17(6-4-15)12-24-13-20-14-25-21(26-20)11-23-16(2)18-7-9-19(22)10-8-18/h15-21,23H,3-14H2,1-2H3 (1S)-1-(4-fluorocyclohexyl)-N-[[4-[(4-methylcyclohexyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]ethanamine CC1CCC(CC1)COCC2COC(O2)CNC(C)C3CCC(CC3)F 4.300 71028679;71028686 PUBCHEM:(71028679 71028686) 2 372.289 835 13.910 731135411165890885 731118019119324074 11155 +1 1 0.124 0.124 -478.247 1.000 0.973 47.613 C27H37NO5 [M + H]+ C27H38NO5+ RDOCZILKYBDREX InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3 7-[2-(4a-hydroxy-decahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methyl-2H-chromen-2-one CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)N3CCC4(CCCCC4C3)O)OC1=O)C 5.300 4316153;6570388;16400049;42235261;1763609 COCONUT:(CNP0321162);SUPERNATURAL:(SN0322441);PUBCHEM:(4316153 6570388 16400049 42235261 1763609) 3145730 456.275 835 13.911 731135396552935571 731118019282901942 11158 +1 1 0.110 0.110 -403.081 1.000 0.920 39.817 C26H35NO5 [M + Na]+ C26H35NNaO5+ DRFUJDSELNYWMW InChI=1S/C26H35NO5/c1-17(11-13-22(28)27-15-14-19-8-6-5-7-9-19)10-12-20-24(30-3)18(2)21-16-32-26(29)23(21)25(20)31-4/h8,10H,5-7,9,11-16H2,1-4H3,(H,27,28) N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)NCCC3=CCCCC3)OC 4.800 52905519;71963721 COCONUT:(CNP0398585);SUPERNATURAL:(SN0073293);PUBCHEM:(52905519 71963721) 3145730 464.241 835 13.914 731135399149209758 731118019329039290 11159 +1 1 0.992 0.992 -33.801 1.000 1.000 225.925 C18H31NO [M + H]+ C18H32NO+ RVYUTDKHUFWTFC InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E,8Z-Trienoic Acid Isobutylamide CCCCCC=CCCC=CC=CC(=O)NCC(C)C 5.600 86017492;87126446;73355665 COCONUT:(CNP0382644);SUPERNATURAL:(SN0336745);PUBCHEM:(86017492 87126446 73355665);LOTUS:(Q105246393 Q104196998);PUBMED:(null) 271581250 278.248 835 13.914 731135400285866153 731118019383565246 11160 +1 1 0.082 0.082 -572.215 0.991 0.138 11.959 C48H64N2O6 [M + Na]+ C48H64N2NaO6+ LXEIQJLBOFDSFF InChI=1S/C48H64N2O6/c1-32-13-7-8-28-56-31-36(20-10-16-33(2)15-9-14-32)37-24-26-48(45(37)54)41(22-12-27-51)39(23-25-47(48,3)55)44(34-17-5-4-6-18-34)42(52)29-35-19-11-21-38-40(35)30-43(53)50-46(38)49/h10-11,14,16,19-21,34,37,41,45-46,51,54-55H,2,4-6,9,12-13,15,17-18,22-31,49H2,1,3H3,(H,50,53) 1-amino-5-{3-cyclohexyl-3-[1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-2-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]-2-oxopropyl}-1,2,3,4-tetrahydroisoquinolin-3-one CC1=CCCC(=C)C=CC=C(COCC#CC1)C2CCC3(C2O)C(C(=C(C4CCCCC4)C(=O)CC5=C6CC(=O)NC(C6=CC=C5)N)CCC3(C)O)CCCO 5.000 163062640;163062641;163062642 COCONUT:(CNP0352655);SUPERNATURAL:(SN0217863);PUBCHEM:(163062640 163062641 163062642) 3145730 787.466 835 13.915 731135415133702530 731118019521977286 11162 +1 1 0.178 0.407 -163.036 1.000 1.000 214.412 C39H66O5 [M + H]+ C39H67O5+ JLNOLJTYJZCGLK InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,37,40H,3-4,6,8-10,15-16,21-36H2,1-2H3 Diglyceride CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC 12.300 53478148;135370343;134741399;162822382;76040626 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0084448);HMDB:(HMDB0007306);CHEBI:(89262);SUPERNATURAL:(SN0168685);PUBCHEM:(53478148 135370343 134741399 162822382 76040626);PUBCHEMANNOTATIONDRUG:(null) 53477418 615.499 835 13.915 731135546650299780 731118019438091202 11161 +1 1 0.038 0.038 -596.957 0.959 0.928 43.631 C45H67NO9 [M + H]+ C45H68NO9+ KMYKHQRQBUANHP InChI=1S/C45H67NO9/c1-26-8-7-9-37-42(22-28(3)30(5)25-46-37)15-12-31(34-10-11-38(47)50-34)20-33(42)40-35-19-27(2)21-44(52-35,54-40)24-36-39(48)29(4)23-43(53-36)16-17-45(55-43)41(6,49)14-13-32(18-26)51-45/h20,27-30,32-36,39-40,48-49H,1,7-19,21-25H2,2-6H3 CC1CC2C3C4C=C(CCC45CC(C(CN=C5CCCC(=C)CC6CCC(C7(O6)CCC8(O7)CC(C(C(O8)CC(C1)(O2)O3)O)C)(C)O)C)C)C9CCC(=O)O9 4.900 101507707;46222660;165362874 MESH:(101507707 165362874);PUBCHEM:(101507707 46222660 165362874);DSSTox:(DTXSID401022102);PUBMED:(null) 137438953542 766.487 835 13.918 731135452102298251 731118019559726026 11164 +1 1 0.200 0.200 -118.091 1.000 1.000 270.667 C27H36O3 [M + H]+ C27H37O3+ LBHIBZMBLXNKLE InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3 6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-en-1-yl)dodeca-2,6,10-trienal CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)CCC=C(CCC=C(C)C)C=O 6.500 74051294;23424860;25225126 COCONUT:(CNP0398528);TeroMol:(TKC026510);SUPERNATURAL:(SN0200897);PUBCHEM:(74051294 23424860 25225126);LOTUS:(Q105149265 Q105149267 Q110188554) 279969794 409.274 836 13.926 731135459492662015 731118019610057678 11165 +1 1 0.107 0.107 -621.707 1.000 0.905 116.955 C41H50N2O7 [M + Na]+ C41H50N2NaO7+ VMUOZUXHMIPEML InChI=1S/C41H50N2O7/c42-24-49-35-19-26(9-13-32(35)45)8-11-29(44)21-33(46)30-12-10-27-20-28(18-25-6-2-1-3-7-25)37(30)31-22-34(47)39(48)40(38(27)31)50-36-14-17-43-23-41(36)15-4-5-16-41/h1-3,6-7,9-10,12-13,19,22,27-28,30,33,36-37,43,45-48H,4-5,8,11,14-18,20-21,23-24,42H2 5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-(3-{7-azaspiro[4.5]decan-10-yloxy}-13-benzyl-4,5-dihydroxytricyclo[6.3.2.0²,⁷]trideca-2,4,6,10-tetraen-9-yl)-1-hydroxypentan-3-one C1CCC2(C1)CNCCC2OC3=C4C5CC(C(C4=CC(=C3O)O)C(C=C5)C(CC(=O)CCC6=CC(=C(C=C6)O)OCN)O)CC7=CC=CC=C7 5.600 163023652;163023653;163023654 COCONUT:(CNP0300749);SUPERNATURAL:(SN0394497);PUBCHEM:(163023652 163023653 163023654) 3145730 705.354 836 13.926 731135431453739523 731118019652000722 11166 +1 1 0.337 0.337 -328.853 1.000 1.000 70.219 C26H33NO3 [M + H]+ C26H34NO3+ MZNYKIXDEPFZJF InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28) Endiandramide B CC(C)CNC(=O)C1C2CC3C(C4C1C=CC2C34)CCCC5=CC6=C(C=C5)OCO6 5.600 76165993;56658431;54669854 COCONUT:(CNP0099466);CHEBI:(69318);SUPERNATURAL:(SN0239545);PUBCHEM:(76165993 56658431 54669854);LOTUS:(Q110172945 Q27137660);PUBMED:(null) 271581282 408.254 836 13.926 731135461749197579 731118019702332374 11167 +1 1 0.344 0.495 -149.317 1.000 1.000 50.162 C45H76O10 [M + Na]+ C45H76NaO10+ DRLQFBRXASRGDP InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-37H2,1-2H3 1-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC 10.700 74381411;134727754;52922102;91820296;90658611;46905223;49838042;138146655;24990974 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0110822);METACYC:(CPD-8166);PLANTCYC:(CPD-8166);LIPIDMAPS:(LMGL05010024);SUPERNATURAL:(SN0073473);PUBCHEM:(74381411 134727754 52922102 91820296 90658611 46905223 49838042 138146655 24990974);LOTUS:(Q104987489);PUBCHEMANNOTATIONDRUG:(null) 2469529602 799.534 836 13.926 731135481214962593 731118019782024154 11168 +1 1 0.055 0.055 -371.718 0.909 0.687 73.133 C43H68N6O5 [M + Na]+ C43H68N6NaO5+ GVDBYNSUPZFNLV InChI=1S/C43H68N6O5/c1-28(2)26-35(46(10)42(53)37(30(5)6)48(12)40(51)34(44-9)27-33-22-18-15-19-23-33)41(52)49(13)38(31(7)8)43(54)47(11)36(29(3)4)39(50)45-25-24-32-20-16-14-17-21-32/h14-23,28-31,34-38,44H,24-27H2,1-13H3,(H,45,50) (S)-2-((S)-N,3-dimethyl-2-((S)-N-methyl-2-(methylamino)-3-phenylpropanamido)butanamido)-N,4-dimethyl-N-((S)-3-methyl-1-(methyl((S)-3-methyl-1-oxo-1-(phenethylamino)butan-2-yl)amino)-1-oxobutan-2-yl)pentanamide CC(C)CC(C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)NCCC1=CC=CC=C1)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC2=CC=CC=C2)NC 7.000 122201605 PUBCHEM:(122201605) 2 771.512 836 13.931 731135430530992632 731118019819772894 11170 +1 1 0.062 0.062 -363.068 1.000 0.778 17.315 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ SYHMSAYQDYUEPQ InChI=1S/C34H42N2O4/c1-34(2,3)40-33(39)36-30(22-25-15-8-5-9-16-25)31(37)23-27(21-24-13-6-4-7-14-24)32(38)35-29-20-12-18-26-17-10-11-19-28(26)29/h4-11,13-17,19,27,29-31,37H,12,18,20-23H2,1-3H3,(H,35,38)(H,36,39) tert-butyl N-[(2S,3S,5S)-5-benzyl-3-hydroxy-6-oxo-1-phenyl-6-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]hexan-2-yl]carbamate CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)C(=O)NC3CCCC4=CC=CC=C34)O 6.200 5327472;5479245;6326373;453008 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5327472 5479245 6326373 453008);PUBMED:(null) 16777282 565.305 836 13.936 731135412583565658 731118019899464678 11172 +1 1 0.052 0.052 -263.661 1.000 1.000 127.452 C34H42N2O4 [M + H]+ C34H43N2O4+ URSYZWWVQGHFOC InChI=1S/C34H42N2O4/c37-30-14-12-28(24-26(30)10-16-32(39)35-20-6-2-7-21-35)34(18-4-1-5-19-34)29-13-15-31(38)27(25-29)11-17-33(40)36-22-8-3-9-23-36/h10-17,24-25,37-38H,1-9,18-23H2 (E)-3-[2-hydroxy-5-[1-[4-hydroxy-3-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]cyclohexyl]phenyl]-1-piperidin-1-ylprop-2-en-1-one C1CCC(CC1)(C2=CC(=C(C=C2)O)C=CC(=O)N3CCCCC3)C4=CC(=C(C=C4)O)C=CC(=O)N5CCCCC5 6.900 77834488;70370155 PUBCHEM:(77834488 70370155) 2 543.323 836 13.936 731135505097329742 731118019945602026 11173 +1 1 0.035 0.035 -972.745 1.000 1.000 110.913 C47H67N3O6 [M + H]+ C47H68N3O6+ GLSWBPVSDUQWRI InChI=1S/C47H67N3O6/c1-6-7-8-12-29(4)13-11-15-31-22-33-24-38(52)34(21-28(2)3)23-35(33)45-43(54-5)27-41-36(44(31)45)26-39(53)46(56-41)32-17-18-37(51)42(25-32)55-40-16-10-9-14-30(40)19-20-50-47(48)49/h17-18,23-25,27-31,39-40,46,51-53H,6-16,19-22,26H2,1-5H3,(H4,48,49,50) N''-[2-(2-{5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-2H,3H,4H,5H,6H-phenanthro[2,1-b]pyran-2-yl]-2-hydroxyphenoxy}cyclohexyl)ethyl]guanidine CCCCCC(C)CCCC1CC2=CC(=C(C=C2C3=C(C=C4C(=C13)CC(C(O4)C5=CC(=C(C=C5)O)OC6CCCCC6CCN=C(N)N)O)OC)CC(C)C)O 11.000 163087855;163087856;163087857 COCONUT:(CNP0403069);SUPERNATURAL:(SN0109082);PUBCHEM:(163087855 163087856 163087857) 3145730 770.509 836 13.936 731135436499487262 731118019987545070 11174 +1 1 0.369 0.447 -108.015 1.000 1.000 214.081 C18H27NO [M + H]+ C18H28NO+ NJYJQJLVTPRPFK InChI=1S/C18H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-5,8-9,13-14,16-17H2,1H3 Tetradeca-2E,4E-Diene-8-Ynoic Acid Pyrrolidide CCCCCC#CCCC=CC=CC(=O)N1CCCC1 4.700 162952287 COCONUT:(CNP0223068);SUPERNATURAL:(SN0247608);PUBCHEM:(162952287);LOTUS:(Q105180381 Q105180380) 271581186 274.217 836 13.937 731135416454908310 731118020075625462 11176 +1 1 0.093 0.093 -323.490 0.993 0.995 73.579 C23H34N2O3 [M + H]+ C23H35N2O3+ ZZKTWYFETDZOKZ InChI=1S/C23H34N2O3/c1-15(2)22-11-19(16(3)10-20(22)14-24-17(4)26)12-23(27)25-13-18-6-8-21(28-5)9-7-18/h6-10,15,19-20,22H,11-14H2,1-5H3,(H,24,26)(H,25,27) 2-[4-(acetamidomethyl)-2-methyl-5-(propan-2-yl)cyclohex-2-en-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide CC1=CC(C(CC1CC(=O)NCC2=CC=C(C=C2)OC)C(C)C)CNC(=O)C 3.000 85500462;38027823 COCONUT:(CNP0056042);TeroMol:(TKC155096);SUPERNATURAL:(SN0484451);PUBCHEM:(85500462 38027823);PUBMED:(null) 11534402 387.263 836 13.938 731135440253389382 731118020163705854 11178 +1 1 0.017 0.017 -196.966 0.921 0.013 14.943 C15H28FNO2 [M + Na]+ C15H28FNNaO2+ ZBPKTLMNPNPKBZ InChI=1S/C15H28FNO2/c1-11(2)13(10-17)14(16)12-3-6-19-15(9-12)4-7-18-8-5-15/h11-14H,3-10,17H2,1-2H3 2-[1,9-Dioxaspiro[5.5]undecan-4-yl(fluoro)methyl]-3-methylbutan-1-amine CC(C)C(CN)C(C1CCOC2(C1)CCOCC2)F 2.100 107443839 PUBCHEM:(107443839) 2 296.199 836 13.938 731135438831520309 731118020302117898 11181 +1 1 0.711 0.711 -139.268 1.000 1.000 17.591 C24H33NO3 [M + Na]+ C24H33NNaO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 406.236 836 13.938 731135440953838161 731118020251786246 11180 +1 1 0.017 0.017 -387.246 1.000 0.000 139.205 C20H34N4O2 [M + Na]+ C20H34N4NaO2+ BKUUUVGSUZGWRO InChI=1S/C20H34N4O2/c1-14(25)24-8-6-16(7-9-24)21-19-11-15(20(19,2)3)10-17-12-18(26-22-17)13-23(4)5/h12,15-16,19,21H,6-11,13H2,1-5H3 1-(4-{[3-({5-[(dimethylamino)methyl]-1,2-oxazol-3-yl}methyl)-2,2-dimethylcyclobutyl]amino}piperidin-1-yl)ethan-1-one CC(=O)N1CCC(CC1)NC2CC(C2(C)C)CC3=NOC(=C3)CN(C)C 1.800 76410382;56774298 COCONUT:(CNP0319351);SUPERNATURAL:(SN0028324);PUBCHEM:(76410382 56774298);PUBMED:(null) 3145794 385.257 836 13.939 731135419290257834 731118020344060942 11182 +1 1 0.190 0.190 -208.908 0.947 0.990 146.290 C23H30FN3O5 [M + K]+ C23H30FKN3O5+ XPLMXYRQEVXJAS InChI=1S/C23H30FN3O5/c1-4-25(5-2)11-15-12-26(8-9-32-15)20-18(24)10-16-19(22(20)31-3)27(14-6-7-14)13-17(21(16)28)23(29)30/h10,13-15H,4-9,11-12H2,1-3H3,(H,29,30) 1-Cyclopropyl-7-[2-(diethylaminomethyl)morpholin-4-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid CCN(CC)CC1CN(CCO1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F 0.900 139765644 PUBCHEM:(139765644) 2 486.179 836 13.940 731135734437679544 731118020436335638 11184 +1 3 0.143 0.143 -207.892 0.068 0.070 40.246 C23H32FN3O [M + Na]+ C23H32FN3NaO+ BGNLSMFVEBJWFV InChI=1S/C23H32FN3O/c1-5-27(19(3)16-18(2)17-25-20(4)28)23-11-14-26(15-12-23)13-10-21-6-8-22(24)9-7-21/h5-9,16,23H,1-2,10-15,17H2,3-4H3,(H,25,28) N-[(E)-4-[ethenyl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-2-methylidenepent-3-enyl]acetamide CC(=CC(=C)CNC(=O)C)N(C=C)C1CCN(CC1)CCC2=CC=C(C=C2)F 4.500 141920298 PUBCHEM:(141920298) 2 408.242 836 13.940 731135477955988360 731118020474084378 11185 +1 1 0.012 0.012 -211.766 1.000 1.000 181.964 C20H22O3 [M + H]+ C20H23O3+ QHCDJYXSDHUQKU InChI=1S/C20H22O3/c1-2-18-13-11-9-7-5-3-4-6-8-10-12-14-19-15-17(21)16-20(22-18)23-19/h3-4,7,9,13,15-16H,2,5-6,11-12,14H2,1H3 3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),3,6,9,16-pentaen-12-yn-18-one CCC1=CCC=CCC=CCC#CCCC2=CC(=O)C=C(O2)O1 4.700 74052112;23427031;101591889 COCONUT:(CNP0271597);SUPERNATURAL:(SN0305226);PUBCHEM:(74052112 23427031 101591889);LOTUS:(Q105220848) 271581186 311.165 836 13.940 731135454514023085 731118020570553374 11186 +1 1 0.959 0.959 -7.364 1.000 1.000 173.417 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 836 13.940 731135467092740920 731118020700576806 11188 +1 1 0.017 0.017 -539.364 1.000 1.000 167.743 C25H31NO3 [M + H]+ C25H32NO3+ FDTDKBQVKSHHIE InChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28) N-(2-{4-[(4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl)oxy]phenyl}ethyl)benzamide CC(=CCC(C(=CCOC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)C)O)C 5.400 14506785;163030570;163030571 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0309007);HMDB:(HMDB0038618);TeroMol:(TKC191200);CHEBI:(186615);SUPERNATURAL:(SN0082976);FooDB:(FDB018012);PUBCHEM:(14506785 163030570 163030571);DSSTox:(DTXSID501129450);LOTUS:(Q104993785);PUBCHEMANNOTATIONDRUG:(null) 138306125866 394.238 836 13.941 731135547761790353 731118020750908458 11189 +1 1 0.027 0.027 -156.598 1.000 1.000 143.320 C19H22O2 [M + H]+ C19H23O2+ NZCSCAGBYIYATR InChI=1S/C19H22O2/c1-17(11-6-12-19(3)14-8-16-21)9-4-5-10-18(2)13-7-15-20/h4-16H,1-3H3 4,8,13-Trimethylhexadeca-heptaenedial CC(=CC=CC=C(C)C=CC=O)C=CC=C(C)C=CC=O 5.200 52940244;75967478 PUBCHEMANNOTATIONBIO;TeroMol:(TKC071099);METACYC:(CPD-13373);PLANTCYC:(CPD-13373);PUBCHEM:(52940244 75967478);PUBCHEMANNOTATIONDRUG;PUBMED 58853442 283.170 836 13.941 731135510830943379 731118020801240110 11190 +1 1 -Infinity -Infinity -136.864 1.000 1.000 133.468 C14H35N5O7 [M + H]+ C14H36N5O7+ ORNJFVIZCOUFQE InChI=1S/C14H35N5O7/c15-7-22-5-13(25-10-18)3-20-1-12(24-9-17)2-21-4-14(26-11-19)6-23-8-16/h12-14H,1-11,15-19H2 [2-(Aminomethoxy)-3-[2-(aminomethoxy)-3-[2,3-bis(aminomethoxy)propoxy]propoxy]propoxy]methanamine C(C(COCC(COCN)OCN)OCN)OCC(COCN)OCN -4.800 59974690 PUBCHEM:(59974690) 2 386.260 837 13.942 731135444091177556 731118020838988850 11191 +1 1 0.309 0.309 -269.347 1.000 1.000 178.269 C26H40N2O3 [M + H]+ C26H41N2O3+ QDCGPCSJMYGUKI InChI=1S/C26H40N2O3/c1-3-5-7-9-11-13-17-30-24-16-15-22(19-23(21-27)26(28)29)20-25(24)31-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18H2,1-2H3,(H2,28,29) (2Z)-3-[3,4-bis(octyloxy)phenyl]-2-cyanoprop-2-enamide CCCCCCCCOC1=C(C=C(C=C1)C=C(C#N)C(=O)N)OCCCCCCCC 7.900 137756036 PUBCHEM:(137756036) 2 429.312 837 13.942 731135449585715840 731118020889320502 11192 +1 1 0.051 0.051 -411.680 0.954 0.808 8.530 C47H67N3O6 [M + Na]+ C47H67N3NaO6+ GFXAQVOTIIOAOO InChI=1S/C47H67N3O6/c1-27(2)31-18-28(19-32(37(31)51)43(3,4)5)24-48-40(54)49(25-29-20-33(44(6,7)8)38(52)34(21-29)45(9,10)11)42(56)50(41(48)55)26-30-22-35(46(12,13)14)39(53)36(23-30)47(15,16)17/h18-23,27,51-53H,24-26H2,1-17H3 1-[(3-Tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione CC(C)C1=C(C(=CC(=C1)CN2C(=O)N(C(=O)N(C2=O)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C)C(C)(C)C)O 12.300 89103700 PUBCHEM:(89103700) 2 792.491 837 13.944 731135420200421823 731118020927069242 11193 +1 1 0.020 0.050 -352.037 1.000 1.000 75.881 C31H41NO4 [M + H]+ C31H42NO4+ MAOZWESYDBKVCY InChI=1S/C31H41NO4/c1-18-20-8-9-29(5)23(28(20,4)15-19(17-32)25(18)34)14-22(33)24-21-16-27(2,3)10-12-31(21,26(35)36-7)13-11-30(24,29)6/h14-15,18,20-21,24H,8-13,16H2,1-7H3 methyl (4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate CC1C2CCC3(C(=CC(=O)C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC)C)C2(C=C(C1=O)C#N)C)C 6.400 145281516;77136478;66546002;126733285;70812109 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(145281516 77136478 66546002 126733285 70812109) 16777218 492.311 837 13.945 731135446767143541 731118020969012286 11194 +1 3 0.060 0.060 -210.624 0.307 0.259 46.739 C21H36O6 [M + Na]+ C21H36NaO6+ NGPDWZZUXGGLNN InChI=1S/C21H36O6/c1-4-5-6-7-8-9-10-11-12-19-13-18(21(24)27-19)14-20(26-17(3)23)15-25-16(2)22/h18-20H,4-15H2,1-3H3 1-(acetyloxy)-3-(5-decyl-2-oxooxolan-3-yl)propan-2-yl acetate CCCCCCCCCCC1CC(C(=O)O1)CC(COC(=O)C)OC(=O)C 5.500 162911237;162911238 COCONUT:(CNP0180118);SUPERNATURAL:(SN0244977);PUBCHEM:(162911237 162911238);LOTUS:(Q104172490) 271581186 407.239 837 13.947 731135452869855897 731118021006761026 11195 +1 1 0.960 0.960 -11.881 1.000 1.000 226.086 C16H29NO [M + H]+ C16H30NO+ BBRMJCAPNGJKEM InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18) N-Isobutyl-(2E,4E)-Dodecadienamide CCCCCCCC=CC=CC(=O)NCC(C)C 5.500 53344169;53344424;6443006;185577 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0371595);HMDB:(HMDB0259472);BloodExposome:(185577 6443006);CHEBI:(70101);SUPERNATURAL:(SN0021217);PUBCHEM:(53344169 53344424 6443006 185577);LOTUS:(Q27138440 Q104923007);GNPS:(CCMSLIB00000848721);PUBMED:(null) 292556906 252.232 837 13.951 731135467654777676 731118021044509766 11196 +1 2 0.056 0.056 -422.574 0.362 0.878 35.431 C24H26ClN5O3 [M + H]+ C24H27ClN5O3+ YJBXXVZEYNUBTM InChI=1S/C24H26ClN5O3/c1-31-21-12-17-20(13-22(21)33-9-3-6-30-7-10-32-11-8-30)27-15-28-24(17)29-19-5-2-4-16-18(25)14-26-23(16)19/h2,4-5,12-15,26H,3,6-11H2,1H3,(H,27,28,29) N-(3-chloro-1H-indol-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC4=C3NC=C4Cl)OCCCN5CCOCC5 4.100 5330186 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5330186);PUBMED:(null) 16777282 468.181 837 13.951 731135517164342492 731118021082258506 11197 +1 1 0.111 0.111 -620.578 1.000 0.998 48.016 C30H43NO5 [M + H]+ C30H44NO5+ NHSAUJHOEYLNKH InChI=1S/C30H43NO5/c1-17-7-5-9-29(3)13-25-19(11-23(17)29)21(27(32)35-25)15-31(34)16-22-20-12-24-18(2)8-6-10-30(24,4)14-26(20)36-28(22)33/h19-26,34H,1-2,5-16H2,3-4H3 3-{[({8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl}methyl)(hydroxy)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one CC12CCCC(=C)C1CC3C(C2)OC(=O)C3CN(CC4C5CC6C(=C)CCCC6(CC5OC4=O)C)O 5.200 124794611;124794612;124794613;124794614;124867649;124867650;124867651;124867652;51704543;51704544;51704545;51895195;51895196;51895197;41030148;16403335;4836755;98658355;98658356;98658357;98658359;25572735 COCONUT:(CNP0114350);TeroMol:(TKC162330 TKC162329 TKC162331 TKC162332);SUPERNATURAL:(SN0245869);PUBCHEM:(124794611 124794612 124794613 124794614 124867649 124867650 124867651 124867652 51704543 51704544 51704545 51895195 51895196 51895197 41030148 16403335 4836755 98658355 98658356 98658357 98658359 25572735) 11534338 498.322 837 13.951 731135471110884176 731118022172777550 11198 +1 4 0.088 0.088 -315.986 0.083 0.084 96.879 C24H27N5O3S [M + Na]+ C24H27N5NaO3S+ BGNGDYVINBVQHK InChI=1S/C24H27N5O3S/c1-17(2)11-12-25-24(31)23(21-10-5-13-32-21)28(15-18-7-6-14-33-18)22(30)16-29-20-9-4-3-8-19(20)26-27-29/h3-10,13-14,17,23H,11-12,15-16H2,1-2H3,(H,25,31) (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide CC(C)CCNC(=O)C(C1=CC=CO1)N(CC2=CC=CS2)C(=O)CN3C4=CC=CC=C4N=N3 3.800 40624863;40624864;645097 CHEBI:(109561);PUBCHEM:(40624863 40624864 645097);PUBMED 98 488.174 837 13.954 731135515738279112 731118022210526290 11199 +1 1 0.188 0.188 -80.828 1.000 1.000 169.393 C15H24O [M - H2O + H]+ C15H23+ DGKLUHYAEJEIKG InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h5-6,12-14,16H,7-9H2,1-4H3 CC1=CCC(CC2C1CC=C2C)C(C)(C)O 3.672 TeroMol:(TKC035338) 8388608 203.180 837 13.955 731135428505143795 731118022248275030 11200 +1 1 0.900 0.900 -53.476 1.000 1.000 175.378 C17H29NO [M + H]+ C17H30NO+ XNNQAABGMFGBSJ InChI=1S/C17H29NO/c1-2-3-4-5-6-7-8-9-11-14-17(19)18-15-12-10-13-16-18/h8-9,11,14H,2-7,10,12-13,15-16H2,1H3 1-[(E,E)-2,4-Dodecadienoyl]piperidine CCCCCCCC=CC=CC(=O)N1CCCCC1 5.200 11097403 PUBCHEM:(11097403) 2 264.232 837 13.955 731135435744512537 731118022294412378 11201 +1 1 0.037 0.037 -441.475 1.000 1.000 57.199 C33H48N2O5 [M + H]+ C33H49N2O5+ PHLJXAGVBMDBNR InChI=1S/C33H48N2O5/c1-19-21-9-10-24-31(5,22(21)17-23(36)26(19)37)14-16-33(7)25-18-30(4,35-28(39)34-20(2)27(38)40-8)13-11-29(25,3)12-15-32(24,33)6/h9-10,17,19-20,25,36-37H,11-16,18H2,1-8H3,(H2,34,35,39) methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate CC1C2=CC=C3C(C2=CC(=C1O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)NC(=O)NC(C)C(=O)OC)C)C)C)C 5.900 166449406 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(166449406) 16777218 553.365 837 13.957 731135434888874510 731118022332161118 11202 +1 1 0.129 0.129 -103.183 0.945 0.561 99.623 C23H38O4 [M + K]+ C23H38KO4+ PQWUWMSVOYKFNP InChI=1S/C23H38O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-23(26)27-17-22(25)16-24/h9,11,13,15,22,24-25H,6-8,10,12,14,16-17H2,1-5H3 mono-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl)glycerol CC(=CCCC(=CCCC(=CCCC(=CC(=O)OCC(CO)O)C)C)C)C 5.800 21588870;21608269;14480116;148956116;73800981 PUBCHEM:(21588870 21608269 14480116 148956116 73800981) 2 417.240 837 13.958 731135445722761834 731118022374104162 11203 +1 1 0.919 0.919 -159.731 1.000 0.999 146.807 C38H42N2O6 [M + H]+ C38H43N2O6+ DJVLRJCLHYIIKH InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2 1-{2,3-bis[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 6.300 163022556;163022557;163187974 COCONUT:(CNP0299365);SUPERNATURAL:(SN0067672);PUBCHEM:(163022556 163022557 163187974);LOTUS:(Q104982839) 271581186 623.312 837 13.958 731135575096069701 731118022416047206 11204 +1 1 0.067 0.067 -494.773 1.000 0.972 91.879 C42H48N2O8 [M + H]+ C42H49N2O8+ XYLLMSKVINZCIA InChI=1S/C42H48N2O8/c1-51-39-21-26(8-16-37(39)48)7-14-35(46)34(36(47)15-9-27-20-38(49)42(50)40(22-27)52-33-5-3-2-4-6-33)19-28-17-18-43-41(23-28)44-31-12-10-30-25-32(45)13-11-29(30)24-31/h8,10-13,16-17,20-25,33-35,43-46,48-50H,2-7,9,14-15,18-19H2,1H3 COC1=C(C=CC(=C1)CCC(C(CC2=CCNC(=C2)NC3=CC4=C(C=C3)C=C(C=C4)O)C(=O)CCC5=CC(=C(C(=C5)OC6CCCCC6)O)O)O)O 7.600 163177736;163177737 COCONUT:(CNP0475233);SUPERNATURAL:(SN0443448);PUBCHEM:(163177736 163177737) 3145730 709.349 838 13.961 731135479822453654 731118022457990250 11205 +1 1 0.014 0.014 -553.485 1.000 0.000 102.829 C42H64N2O4 [M + H]+ C42H65N2O4+ APTUAACNFIMHKQ InChI=1S/C42H64N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-31-39(45)43(41(35)47)33-37-29-25-26-30-38(37)34-44-40(46)32-36(42(44)48)28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-32H,3-24,27-28,33-34H2,1-2H3 1-[[2-[(2,5-Dioxo-3-tridecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tridecylpyrrole-2,5-dione CCCCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCCCC 13.600 57290651 PUBCHEM:(57290651) 2 661.494 838 13.970 731135454996368058 731118022499933294 11206 +1 1 0.051 0.051 -64.384 1.000 1.000 265.739 C15H24O [M + H]+ C15H25O+ YHRUHBBTQZKMEX InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3 Farnesal CC(=CCCC(=CCCC(=CC=O)C)C)C 4.900 21596343;15559233;5280598;5365890;118289636;159218295;88248030;10537023;68150 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0060356);MiMeDB:(MMDBc0048256);TeroMol:(TKC034645);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);LIPIDMAPS:(LMPR0103010007 LMPR0103010012);SUPERNATURAL:(SN0450717 SN0450718);MESH:(5280598);FooDB:(FDB014515);PUBCHEM:(21596343 15559233 5280598 5365890 118289636 159218295 88248030 10537023 68150);COCONUT:(CNP0146703);NORMAN:(NS00012479 NS00086026);PLANTCYC:(2-TRANS6-TRANS-FARNESAL);CHEBI:(24012 35968 15894);KEGG:(C03461);DSSTox:(DTXSID60880981 DTXSID80862062);LOTUS:(Q27109827 Q27273366 Q27279009 Q27098285);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(YHRUHBBTQZKMEX-UHFFFAOYSA-N) 141729071486 221.190 838 13.970 731135455273192142 731118022537682034 11207 +1 1 0.745 0.745 -171.041 1.000 1.000 190.774 C22H29NO [M + H]+ C22H30NO+ GRJCFVZPAQAKFW InChI=1S/C22H29NO/c24-20(23-9-5-2-6-10-23)22-14-17-11-18(15-22)13-21(12-17,16-22)19-7-3-1-4-8-19/h1,3-4,7-8,17-18H,2,5-6,9-16H2 [(5S,7R)-3-phenyl-1-adamantyl]-piperidin-1-ylmethanone C1CCN(CC1)C(=O)C23CC4CC(C2)CC(C4)(C3)C5=CC=CC=C5 4.600 2204210;98156589;98156590;2953793 PUBCHEM:(2204210 98156589 98156590 2953793);PUBMED 66 324.232 838 13.972 731135488148147161 731118022579625078 11208 +1 1 0.643 0.643 -120.821 1.000 1.000 110.544 C18H33NO [M + H]+ C18H34NO+ AGJAUFUNZWHLKE InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E-Dienoic Acid Isobutylamide CCCCCCCCCC=CC=CC(=O)NCC(C)C 6.600 85248609;10731388 COCONUT:(CNP0131538);SUPERNATURAL:(SN0004912);PUBCHEM:(85248609 10731388);LOTUS:(Q104911804 Q103816095);PUBMED:(null) 271581250 280.264 838 13.974 731135488655657956 731118022617373818 11209 +1 1 0.566 0.566 -92.346 1.000 1.000 132.470 C18H31NO [M + H]+ C18H32NO+ NYLFQLXBQJZGOR InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-9,13-14,16-17H2,1H3 Tetradeca-2E,4E-Dienoic Acid Pyrrolidide CCCCCCCCCC=CC=CC(=O)N1CCCC1 5.900 21634289;10923868;73816696 COCONUT:(CNP0321042);SUPERNATURAL:(SN0258572);PUBCHEM:(21634289 10923868 73816696);LOTUS:(Q105187553 Q105187554) 271581186 278.248 839 13.975 731135455852006099 731118022659316862 11210 +1 1 0.944 0.944 -74.721 1.000 1.000 91.987 C19H31NO [M + H]+ C19H32NO+ DHGGORSOUREXQR InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3 1-[(2E,4E,8Z)-Tetradecatrienoyl]Piperidine CCCCCC=CCCC=CC=CC(=O)N1CCCCC1 5.300 85424382;11173777 COCONUT:(CNP0121080);SUPERNATURAL:(SN0065707);PUBCHEM:(85424382 11173777);LOTUS:(Q104980016);PUBMED:(null) 271581250 290.248 839 13.977 731135457445841651 731118022697065602 11211 +1 1 0.036 0.036 -1081.481 1.000 1.000 113.371 C39H66N2O4 [M + Na]+ C39H66N2NaO4+ UAXYDQGRJRUBNC InChI=1S/C39H66N2O4/c1-36(2,3)34(42)44-32-23-26-15-16-27-28(39(26,8)25-31(32)41-21-13-10-14-22-41)17-18-38(7)29(27)24-30(40-19-11-9-12-20-40)33(38)45-35(43)37(4,5)6/h26-33H,9-25H2,1-8H3 [(8R,9S,10S,13S,14S)-17-(2,2-dimethylpropanoyloxy)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate CC12CCC3C(C1CC(C2OC(=O)C(C)(C)C)N4CCCCC4)CCC5C3(CC(C(C5)OC(=O)C(C)(C)C)N6CCCCC6)C 9.300 54343918;125000 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(125000);PUBCHEM:(54343918 125000);DSSTox:(DTXSID50979893);PUBMED:(null) 137506062406 649.495 839 13.980 731135467612834626 731118022772563078 11212 +1 1 0.026 0.026 -362.078 1.000 0.246 17.967 C23H29NO2 [M + Na]+ C23H29NNaO2+ WXKUJCFXYADAKF InChI=1S/C23H29NO2/c1-2-23(25)21-9-11-22(12-10-21)26-18-6-15-24-16-13-20(14-17-24)19-7-4-3-5-8-19/h3-5,7-12,20H,2,6,13-18H2,1H3 Propiophenone, 4'-(3-(4-phenylpiperidino)propoxy)- CCC(=O)C1=CC=C(C=C1)OCCCN2CCC(CC2)C3=CC=CC=C3 4.700 3050230 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3050230);DSSTox:(DTXSID10216190) 137506062338 374.210 839 13.983 731135552262278580 731118022806117514 11214 +1 1 0.071 0.071 -272.639 1.000 1.000 120.384 C36H46N2O4 [M + H]+ C36H47N2O4+ YSJHOOVXNXCDRZ InChI=1S/C36H46N2O4/c1-2-3-4-5-6-7-8-9-10-17-26-37-34(39)31-24-22-30(23-25-31)33(38-35(40)36(41)42)32(29-20-15-12-16-21-29)27-28-18-13-11-14-19-28/h11-16,18-25,32-33H,2-10,17,26-27H2,1H3,(H,37,39)(H,38,40)(H,41,42) 2-[[1-[4-(Dodecylcarbamoyl)phenyl]-2,3-diphenylpropyl]amino]-2-oxoacetic acid CCCCCCCCCCCCNC(=O)C1=CC=C(C=C1)C(C(CC2=CC=CC=C2)C3=CC=CC=C3)NC(=O)C(=O)O 9.600 67190619 PUBCHEM:(67190619) 2 571.354 839 13.985 731135558088166857 731118022848060558 11215 +1 1 0.075 0.075 -357.872 0.999 0.851 24.171 C27H35NO5 [M + Na]+ C27H35NNaO5+ JXZNITFDNFWNGO InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3 2-cyclohexanecarbonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CCCCC4)OC)OC)OC 5.200 3330901;1761226;1761228 COCONUT:(CNP0421174);SUPERNATURAL:(SN0178348);PUBCHEM:(3330901 1761226 1761228) 3145730 476.241 839 13.986 731135489804897270 731118022885809298 11216 +1 1 0.029 0.029 -505.733 1.000 1.000 178.505 C27H35NO5 [M + H]+ C27H36NO5+ KHGIXBBOOWJFIX InChI=1S/C27H35NO5/c1-16(2)13-28(14-17(3)4)15-21-22(29)10-9-20-26(30)25(18(5)33-27(20)21)19-8-11-23(31-6)24(12-19)32-7/h8-12,16-17,29H,13-15H2,1-7H3 CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN(CC(C)C)CC(C)C)C3=CC(=C(C=C3)OC)OC 5.600 52148895 COCONUT:(CNP0453122);SUPERNATURAL:(SN0185582);PUBCHEM:(52148895) 3145730 454.259 839 13.986 731135486285876163 731118022927752342 11217 +1 1 0.137 0.137 -312.540 0.998 0.974 25.944 C23H31NO3 [M + Na]+ C23H31NNaO3+ KIQQMECNKUGGKA InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3 11a-ethyl-1-ethynyl-7-(hydroxyimino)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate CCC12CCC3C(C1CCC2(C#C)OC(=O)C)CCC4=CC(=NO)CCC34 4.553 154731399;154731441;124514774;124523907;51546393;51546394;51546395;9576068;9601086;6540478;87848901;146676014;76973238;5311328;5360970;5484029;51489873;102058297;124225589;124225590;124427362;6324646;146158693;143239301;131708864;121231003;121231004;45359047;98042564;37083;89386;46782587;133611887;133686905;11773081;57347646;73707471;138402769;132936331 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015092);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6540478);SUPERNATURAL:(SN0186673);HSDB:(35189-28-7);MESH:(37083 89386 5311328 5360970 6540478 9601086 11773081 45359047 98042564 133611887 146158693);PUBCHEM:(154731399 154731441 124514774 124523907 51546393 51546394 51546395 9576068 9601086 6540478 87848901 146676014 76973238 5311328 5360970 5484029 51489873 102058297 124225589 124225590 124427362 6324646 146158693 143239301 131708864 121231003 121231004 45359047 98042564 37083 89386 46782587 133611887 133686905 11773081 57347646 73707471 138402769 132936331);COCONUT:(CNP0130001);NORMAN:(NS00001983);CHEBI:(50815);DSSTox:(DTXSID1046922 DTXSID301017841 DTXSID701010166);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996782 392.220 839 13.986 731135490169801727 731118022965501082 11218 +1 1 0.993 0.993 -14.873 1.000 1.000 188.770 C23H31NO3 [M + H]+ C23H32NO3+ CHOLQJRIMZGPNC InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2 Piperchabamide B C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 5.900 75029710;44453655 COCONUT:(CNP0248946);SUPERNATURAL:(SN0045952);PUBCHEM:(75029710 44453655);LOTUS:(Q104959086 Q104959087);PUBMED:(null) 271581250 370.238 839 13.987 731135492745104394 731118023007444126 11219 +1 1 0.139 0.139 -425.455 1.000 1.000 123.256 C29H42N2O5 [M + H]+ C29H43N2O5+ IFTVVUGBOQTQJH InChI=1S/C29H43N2O5/c1-21(2)29(20-30,23-18-26(34-7)28(36-9)27(19-23)35-8)14-10-15-31(3,4)16-13-22-11-12-24(32-5)25(17-22)33-6/h11-12,17-19,21H,10,13-16H2,1-9H3/q+1 [4-Cyano-5-methyl-4-(3,4,5-trimethoxyphenyl)hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium CC(C)C(CCC[N+](C)(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC 5.244 134083 MESH:(134083);PUBCHEM:(134083);DSSTox:(DTXSID101002868);PUBMED:(null) 137438953542 499.317 839 13.988 731135646231466104 731118023066164386 11220 +1 2 0.040 0.040 -330.113 0.421 0.426 48.234 C38H50N2O [M + H]+ C38H51N2O+ CURLRMMGBPYWSD InChI=1S/C38H51N2O/c1-27-20-22-31-29(25-27)37(6,7)33(39(31)10)17-13-11-14-18-34-38(8,9)30-26-28(2)21-23-32(30)40(34)24-16-12-15-19-35(41)36(3,4)5/h11,13-14,17-18,20-23,25-26H,12,15-16,19,24H2,1-10H3/q+1 2,2-dimethyl-8-[(2Z)-3,3,5-trimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]octan-3-one CC1=CC2=C(C=C1)N(C(=CC=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)C)C)C2(C)C)CCCCCC(=O)C(C)(C)C 9.100 157304147 PUBCHEM:(157304147) 2 551.401 839 13.989 731135531081043220 731118023108107430 11221 +1 1 0.919 0.960 -22.622 1.000 1.000 284.418 C17H31NO [M + H]+ C17H32NO+ YFVXJVUOUCABDU InChI=1S/C17H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16(2)3/h11-14,16H,4-10,15H2,1-3H3,(H,18,19) Trideca-2E,4E-Dienoic Acid Isobutylamide CCCCCCCCC=CC=CC(=O)NCC(C)C 6.000 85386014;11065358 COCONUT:(CNP0317580);SUPERNATURAL:(SN0449275);PUBCHEM:(85386014 11065358);LOTUS:(Q105347834) 271581186 266.248 840 13.992 731135646495707268 731118023166827690 11222 +1 1 0.033 0.033 -730.030 1.000 0.996 282.146 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.417 840 13.994 731135502916291629 731118023217159342 11223 +1 1 0.833 0.833 -93.971 1.000 1.000 200.218 C22H39NO2 [M + H]+ C22H40NO2+ KWMSWVGLWWLZAM InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h14-19,24H,2-13,20-21H2,1H3,(H,23,25) N-eicosatrienoyl-ethanolamine CCCCCCCCCCCCCC=CC=CC=CC(=O)NCCO 7.400 21158545;73746099 PUBCHEM:(21158545 73746099) 2 350.306 840 13.997 731135560948682220 731118023263296690 11224 +1 1 0.563 0.834 -117.595 1.000 1.000 175.464 C22H37NO2 [M + H]+ C22H38NO2+ ZJAZJFFAMYVENT InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,15-16,24H,2,5,8,11-14,17-21H2,1H3,(H,23,25) CCC=CCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.725 LIPIDMAPS:(LMFA08040064) 2147483648 348.290 840 14.001 731135473711352680 731118023305239734 11225 +1 1 0.343 0.600 -121.041 1.000 1.000 238.292 C24H41NO [M + H]+ C24H42NO+ SVGIWYPVOLFGAQ InChI=1S/C24H41NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3)24(26)25-22-5-2/h9-10,12-13,15-16,18-19,23H,4-8,11,14,17,20-22H2,1-3H3,(H,25,26) N-propyl alpha-methyl arachidonoyl amine CCCCCC=CCC=CCC=CCC=CCCC(C)C(=O)NCCC 7.500 5283416 LIPIDMAPS:(LMFA08020033);PUBCHEM:(5283416);PUBMED:(null) 2147483714 360.326 840 14.002 731135532481940767 731118023347182778 11226 +1 1 0.190 0.190 -367.315 1.000 1.000 122.487 C40H44N2O7 [M + H]+ C40H45N2O7+ CMTKCIMTAINHTK InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45) 4-(1,3-Benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6 4.300 9961347;100950179;49824170 MESH:(9961347);PUBCHEM:(9961347 100950179 49824170);PUBMED:(null) 70 665.323 840 14.004 731135569286958617 731118023431068866 11228 +1 1 0.018 0.018 -763.820 1.000 0.999 67.641 C36H35NO7 [M + H]+ C36H36NO7+ LXESRBFDJFLHML InChI=1S/C36H35NO7/c1-16(2)25-21-12-18(5)27(33(41)29(21)23(31(39)35(25)43)14-37-20-10-8-7-9-11-20)28-19(6)13-22-26(17(3)4)36(44)32(40)24(15-38)30(22)34(28)42/h7-17,39-44H,1-6H3 Monoanilinogossypol CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=CC=C3)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=O)O)O)C(C)C)O)O 8.200 133824 TeroMol:(TKC076019);MESH:(133824);PUBCHEM:(133824);DSSTox:(DTXSID101002468);PUBMED:(null) 137447342150 594.250 840 14.004 731135582046031522 731118023389125822 11227 +1 1 0.579 0.579 -219.070 1.000 0.500 231.700 C23H37NO2 [M + H]+ C23H38NO2+ LZHCSJBKBARIFQ InChI=1S/C23H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-21-20-22(21)25/h6-7,9-10,12-13,15-16,21-22,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26) Cyclopropanolamide, 13a CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1CC1O 5.600 42617983;42617984;42617989;42617990 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(42617983 42617984 42617989 42617990);PUBMED:(null) 16777282 360.290 840 14.008 731135534360988980 731118023473011910 11229 +1 1 0.129 0.129 -428.714 1.000 1.000 39.121 C40H44N2O7 [M + Na]+ C40H44N2NaO7+ CMTKCIMTAINHTK InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45) 4-(1,3-Benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6 4.300 9961347;100950179;49824170 MESH:(9961347);PUBCHEM:(9961347 100950179 49824170);PUBMED:(null) 70 687.305 840 14.008 731135497031683106 731118023510760650 11230 +1 2 0.066 0.066 -370.791 0.232 1.000 63.441 C42H48N6O2 [M + H]+ C42H49N6O2+ YPLDVKHDNAQEII InChI=1S/C42H48N6O2/c1-49-31-9-13-37-33(25-31)41-35-27-47(21-15-29(35)7-11-39(41)45-37)23-19-43-17-5-3-4-6-18-44-20-24-48-22-16-30-8-12-40-42(36(30)28-48)34-26-32(50-2)10-14-38(34)46-40/h7-16,21-22,25-28,37-38,43-46H,3-6,17-20,23-24H2,1-2H3 N,N'-bis[2-(10-methoxy-7,7a-dihydropyrido[4,3-c]carbazol-7-ium-2-yl)ethyl]hexane-1,6-diamine COC1=CC2=C3C(=CC=C4C3=CN(C=C4)CCNCCCCCCNCCN5C=CC6=CC=C7C(=C8C=C(C=CC8N7)OC)C6=C5)NC2C=C1 3.600 131240;131241;138397798 MESH:(131240);PUBCHEM:(131240 131241 138397798);DSSTox:(DTXSID40926831);PUBMED:(null) 137438953542 669.390 841 14.009 731135481567284140 731118023548509390 11231 +1 1 0.186 0.186 -382.781 1.000 0.997 62.085 C38H46N2O6 [M + H]+ C38H47N2O6+ OMGQCNNMUOGPBW InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2 3-[2-(2H-1,3-benzodioxol-5-yl)-4-[6-(2H-1,3-benzodioxol-5-yl)hex-5-en-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7 7.000 75179134;162865168;162865169;46228146 COCONUT:(CNP0128542);SUPERNATURAL:(SN0269352);PUBCHEM:(75179134 162865168 162865169 46228146);LOTUS:(Q105194329);PUBMED:(null) 271581250 627.344 841 14.010 731135492854156306 731118023586258130 11232 +1 1 0.099 0.044 -285.222 1.000 0.500 96.673 C21H37NO2 [M + H]+ C21H38NO2+ HJZRCHUQQYFKIM InChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-19-20(2)17-18-22/h17H,3-16,19H2,1-2H3 Type III cyanolipid 16:0 ester CCCCCCCCCCCCCCCC(=O)OCC(=CC#N)C 8.100 131841359 CHEBI:(187592);LIPIDMAPS:(LMFA07030013);PUBCHEM:(131841359) 2147483682 336.290 841 14.012 731135538303634754 731118023628201174 11233 +1 1 0.053 0.053 -356.466 1.000 1.000 96.350 C25H37NO4 [M + H]+ C25H38NO4+ GIIZNNXWQWCKIB InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O 3.900 9812133;6604001;40466949;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104514;89104515;89104516;89104517;89104518;89104519;89104520;89104521;89104522;89104523;89104531;89104525;89104526;89104527;89104528;89104529;89104530;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552;89104553;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;45040387;10788224;59827440;10938665;5152;164517217 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015073);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6604001 5152);SUPERNATURAL:(SN0106538);HSDB:(89365-50-4);MESH:(5152);PUBCHEM:(9812133 6604001 40466949 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104514 89104515 89104516 89104517 89104518 89104519 89104520 89104521 89104522 89104523 89104531 89104525 89104526 89104527 89104528 89104529 89104530 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552 89104553 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 45040387 10788224 59827440 10938665 5152 164517217);COCONUT:(CNP0338076);NORMAN:(NS00010340);METACYC:(CPD-23557);CHEBI:(64064 64063 64062);KEGG:(C07241);DSSTox:(DTXSID20449038 DTXSID6023571);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563999086 416.280 841 14.018 731135510533147783 731118023665949914 11234 +1 1 0.196 0.196 -407.671 1.000 1.000 167.999 C28H41NO4 [M + H]+ C28H42NO4+ ZEUFFCDZMMBNBG InChI=1S/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33) 15-Hete-DA CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O)O 6.100 53477517 BloodExposome:(53477517);CHEBI:(188286);LIPIDMAPS:(LMFA08020151);PUBCHEM:(53477517) 2151677986 456.311 841 14.019 731135503734180920 731118023707892958 11235 +1 1 0.030 0.030 -541.879 1.000 0.999 147.047 C40H44N2O6 [M + H]+ C40H45N2O6+ GQKBYZPVKVXMJL InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48) (2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-YL]-2,5-bis(2-phenylethyl)hexanediamide C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O 5.200 5327434;102303146;69272666;449129;489758;489761;46936462;44343021 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00069675);PUBCHEM:(5327434 102303146 69272666 449129 489758 489761 46936462 44343021);PUBMED:(null) 17039426 649.327 841 14.021 731135954156296548 731118023745641698 11236 +1 1 0.372 0.372 -195.304 1.000 1.000 256.536 C21H36N2O2 [M + H]+ C21H37N2O2+ JCJYKDNKQWAYJA InChI=1S/C21H36N2O2/c1-3-5-7-9-11-13-15-20(24)22-18-17-19(18)23-21(25)16-14-12-10-8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3,(H,22,24)(H,23,25) N-[2-(non-2-enoylamino)cyclopropyl]non-2-enamide CCCCCCC=CC(=O)NC1CC1NC(=O)C=CCCCCCC 6.000 123162851 PUBCHEM:(123162851) 2 349.285 841 14.022 731135512982621354 731118023783390438 11237 +1 1 0.032 0.032 -281.952 0.999 0.999 36.625 C21H36N2O2 [M + Na]+ C21H36N2NaO2+ HPQAMSDOLBKJBM InChI=1S/C21H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-18-22-19-12-13-20-14-16-21(17-15-20)23(24)25/h14-17,22H,2-13,18-19H2,1H3 N-[3-(4-nitrophenyl)propyl]dodecan-1-amine CCCCCCCCCCCCNCCCC1=CC=C(C=C1)[N+](=O)[O-] 7.500 46196429 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(46196429) 16777218 371.267 841 14.023 731135583379820215 731118023821139178 11238 +1 1 0.025 0.025 -251.052 1.000 0.964 52.190 C21H37NO2S [M + Na]+ C21H37NNaO2S+ IRHWJIHROCGHDY InChI=1S/C21H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22-25(23,24)21-17-15-20(2)16-18-21/h15-18,22H,3-14,19H2,1-2H3 N-Tetradecyl-p-toluenesulphonamide CCCCCCCCCCCCCCNS(=O)(=O)C1=CC=C(C=C1)C 7.900 71067 NORMAN:(NS00044195);PUBCHEM:(71067);DSSTox:(DTXSID60924778) 137439215618 390.244 841 14.023 731135506196237401 731118023896636658 11240 +1 1 0.101 0.101 -205.550 1.000 0.999 174.209 C21H37NO2S [M + H]+ C21H38NO2S+ LRUMGYJJMWKNNK InChI=1S/C21H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)22-21(24)25-19/h18H,2-17H2,1H3,(H,22,23,24) 5-Octadecylidene-1,3-thiazolidine-2,4-dione CCCCCCCCCCCCCCCCCC=C1C(=O)NC(=O)S1 9.500 75152867;87141302;46220264 PUBCHEM:(75152867 87141302 46220264) 2 368.262 841 14.023 731135514211552443 731118023858887918 11239 +1 1 0.024 0.024 -462.752 1.000 1.000 55.652 C22H33NO5 [M + H]+ C22H34NO5+ JPLPLHNAGFAWNX InChI=1S/C22H33NO5/c1-26-10-20-5-4-16(28-3)22-12-6-11-14(27-2)8-21(25,17(12)18(11)24)13(7-15(20)22)19(22)23-9-20/h9,11-19,24-25H,4-8,10H2,1-3H3 6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-ene-4,8-diol COCC12CCC(C34C1CC(C3N=C2)C5(CC(C6CC4C5C6O)OC)O)OC -0.400 21575196;102329647;73802113 COCONUT:(CNP0353109);SUPERNATURAL:(SN0171718);PUBCHEM:(21575196 102329647 73802113);LOTUS:(Q105132911 Q105132908) 271581186 392.244 842 14.027 731135585481166536 731118023976328442 11242 +1 1 0.731 0.731 -74.496 1.000 1.000 164.477 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 842 14.030 731135590132649695 731118024018271486 11243 +1 1 0.054 0.054 -481.202 1.000 1.000 70.281 C35H33NO6 [M + H]+ C35H34NO6+ PVTAADCIMIMSFN InChI=1S/C35H33NO6/c1-21-26(14-15-29(37)36-18-16-35(17-19-36,34(39)40)25-12-8-5-9-13-25)33(38)42-31-22(2)32-28(20-27(21)31)30(23(3)41-32)24-10-6-4-7-11-24/h4-13,20H,14-19H2,1-3H3,(H,39,40) 4-phenyl-1-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid CC1=C(C(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)C4=CC=CC=C4)C)CCC(=O)N5CCC(CC5)(C6=CC=CC=C6)C(=O)O 5.800 3726748 COCONUT:(CNP0128423);SUPERNATURAL:(SN0296422);PUBCHEM:(3726748) 3145730 564.239 842 14.031 731135517046901969 731118024131517706 11246 +1 1 0.083 0.338 -147.571 1.000 1.000 194.640 C23H39NO2 [M + H]+ C23H40NO2+ POPPPMLPRVFFPI InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26) N-(2-hydroxyethyl)-2-methylicosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCC(C)C(=O)NCCO 5.900 5283455;49823675;57340294 LIPIDMAPS:(LMFA08040016);PUBCHEM:(5283455 49823675 57340294);PUBMED:(null) 2147483714 362.306 842 14.031 731135596109532949 731118024093768966 11245 +1 1 0.905 0.905 -203.715 1.000 1.000 178.869 C26H35NO3 [M + H]+ C26H36NO3+ QRGULCNSMAIZJE InChI=1S/C26H35NO3/c1-21(2)15-17-23(27)24(28)14-12-10-8-6-4-3-5-7-9-11-13-22-16-18-25-26(19-22)30-20-29-25/h8,10-14,16,18-19,21,27H,3-7,9,15,17,20H2,1-2H3 18-(1,3-Benzodioxol-5-yl)-5-imino-2-methyloctadeca-7,9,17-trien-6-one CC(C)CCC(=N)C(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 123737544 PUBCHEM:(123737544) 2 410.270 842 14.031 731135599485947681 731118024173460750 11247 +1 1 0.128 0.128 -243.798 1.000 0.968 157.552 C22H37NO2 [M + Na]+ C22H37NNaO2+ PMFXSOPEZWZXBJ InChI=1S/C22H37NO2/c1-2-3-4-11-16-21(24)17-12-9-7-5-6-8-10-13-18-22(25)23-19-14-15-20-23/h13-14,18-19H,2-12,15-17,20H2,1H3 2,3-Dehydrolycaonic Acid Pyrrolidide CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCC=C1 6.100 162788472 COCONUT:(CNP0000301);SUPERNATURAL:(SN0289255);PUBCHEM:(162788472) 3145730 370.272 842 14.031 731135557563878846 731118024211209490 11248 +1 1 0.057 0.057 -468.847 1.000 1.000 44.177 C39H42N2O6 [M + Na]+ C39H42N2NaO6+ NSLAJOIQTYQSPK InChI=1S/C39H42N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-17,20-24,32-33H,18-19H2,1-7H3 phaeantharine CN1C=CC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6C=CN5C)OC)OC)OC)OC)OC 7.700 163152109;163152110 COCONUT:(CNP0459071 CNP0461205);PUBCHEM:(163152109 163152110);KNAPSACK:(NSLAJOIQTYQSPK-UHFFFAOYSA-P) 2097170 657.294 842 14.035 731135560269204961 731118024303484186 11250 +1 1 0.071 0.071 -398.499 1.000 1.000 177.894 C39H42N2O6 [M + H]+ C39H43N2O6+ NSLAJOIQTYQSPK InChI=1S/C39H42N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-17,20-24,32-33H,18-19H2,1-7H3 phaeantharine CN1C=CC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6C=CN5C)OC)OC)OC)OC)OC 7.700 163152109;163152110 COCONUT:(CNP0459071 CNP0461205);PUBCHEM:(163152109 163152110);KNAPSACK:(NSLAJOIQTYQSPK-UHFFFAOYSA-P) 2097170 635.312 842 14.035 731135812132967376 731118024253152534 11249 +1 1 0.993 0.993 -76.781 1.000 1.000 78.526 C19H29NO [M + H]+ C19H30NO+ TWCMDSRVYIRBCV InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3 1-(piperidin-1-yl)tetradeca-2,4,8,11-tetraen-1-one CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1 4.600 11403481;72833752 COCONUT:(CNP0206162);SUPERNATURAL:(SN0361600);PUBCHEM:(11403481 72833752);LOTUS:(Q105265720);PUBMED:(null) 271581250 288.233 842 14.035 731135507987205238 731118024341232926 11251 +1 1 0.243 0.804 -137.540 1.000 1.000 152.009 C18H29NO [M + H]+ C18H30NO+ YFRGJIVWBMOBIT InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h5-6,8-9,12-15,17H,4,7,10-11,16H2,1-3H3,(H,19,20) Hazaleamide CCC=CCC=CCCC=CC=CC(=O)NCC(C)C 4.900 20839349;5318941;6439588;133682 COCONUT:(CNP0347206);SUPERNATURAL:(SN0449118);MESH:(6439588);PUBCHEM:(20839349 5318941 6439588 133682);LOTUS:(Q104402070 Q105347762 Q105347763);PUBMED:(null) 271581254 276.233 842 14.037 731135494162779166 731118024391564578 11252 +1 1 0.021 0.021 -423.695 1.000 0.999 54.409 C41H46N2O7 [M + Na]+ C41H46N2NaO7+ JDLYHULSYFNRDG InChI=1S/C41H46N2O7/c1-46-38(47-2)25-30-16-14-29(15-17-30)20-23-48-40(44)35-12-6-8-31(24-35)28-49-36-13-7-11-34(26-36)39(33-9-4-3-5-10-33)42-41(45)50-37-27-43-21-18-32(37)19-22-43/h3-17,24,26,32,37-39H,18-23,25,27-28H2,1-2H3,(H,42,45) 2-[4-(2,2-dimethoxyethyl)phenyl]ethyl 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate COC(CC1=CC=C(C=C1)CCOC(=O)C2=CC=CC(=C2)COC3=CC=CC(=C3)C(C4=CC=CC=C4)NC(=O)OC5CN6CCC5CC6)OC 7.200 135217631 PUBCHEM:(135217631) 2 701.320 843 14.042 731135529252326664 731118024513199406 11255 +1 1 0.101 0.101 -690.622 1.000 0.877 108.227 C42H46N2O7 [M + H]+ C42H47N2O7+ LWVPJECZYQKPFA InChI=1S/C42H46N2O7/c1-48-38-20-27(8-12-36(38)47)42-40(50-24-44-29-5-3-2-4-6-29)22-33-34-19-28(18-25-7-11-35-26(17-25)13-14-43-35)32-21-30(46)9-10-31(32)41(34)39(49-16-15-45)23-37(33)51-42/h7-13,17,20-21,23,28-29,40,42,44-47H,2-6,14-16,18-19,22,24H2,1H3 COC1=C(C=CC(=C1)C2C(CC3=C4CC(C5=C(C4=C(C=C3O2)OCCO)C=CC(=C5)O)CC6=CC7=CCN=C7C=C6)OCNC8CCCCC8)O 6.000 163146804;163146805 COCONUT:(CNP0455861);SUPERNATURAL:(SN0217606);PUBCHEM:(163146804 163146805) 3145730 691.338 843 14.042 731135581580463751 731118024471256362 11254 +1 1 0.079 0.079 -510.241 1.000 0.000 90.984 C40H42N2O6 [M + H]+ C40H43N2O6+ PKWHEMILTQRKRL InChI=1S/C40H42N2O6/c1-25-21-27-11-17-41(3)37(39(13-14-39)33-7-5-19-45-33)29(27)23-31(25)47-35(43)9-10-36(44)48-32-24-30-28(22-26(32)2)12-18-42(4)38(30)40(15-16-40)34-8-6-20-46-34/h5-10,19-24,37-38H,11-18H2,1-4H3 bis[1-[1-(furan-2-yl)cyclopropyl]-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl] (Z)-but-2-enedioate CC1=CC2=C(C=C1OC(=O)C=CC(=O)OC3=CC4=C(CCN(C4C5(CC5)C6=CC=CO6)C)C=C3C)C(N(CC2)C)C7(CC7)C8=CC=CO8 6.600 67621043 PUBCHEM:(67621043) 2 647.312 843 14.042 731135822560007236 731118024433507622 11253 +1 1 0.034 0.034 -415.571 1.000 1.000 142.011 C36H44N2O4 [M + H]+ C36H45N2O4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 569.338 843 14.043 731135733158416801 731118024576113970 11256 +1 1 0.761 0.821 -41.767 1.000 1.000 146.761 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 843 14.043 731135545484283245 731118024618057014 11257 +1 2 0.112 0.112 -321.214 0.368 0.134 155.520 C32H65N5O6 [M + H]+ C32H66N5O6+ ICZAUKDENMPDJC InChI=1S/C32H65N5O6/c38-30(39)17-13-9-5-1-2-6-10-14-18-33-20-22-35-24-26-37-27-25-36-23-21-34-19-15-11-7-3-4-8-12-16-29(32(42)43)28-31(40)41/h29,33-37H,1-28H2,(H,38,39)(H,40,41)(H,42,43) 2-[9-[2-[2-[2-[2-(10-Carboxydecylamino)ethylamino]ethylamino]ethylamino]ethylamino]nonyl]butanedioic acid C(CCCCCNCCNCCNCCNCCNCCCCCCCCCC(CC(=O)O)C(=O)O)CCCCC(=O)O -2.700 88387602 PUBCHEM:(88387602) 2 616.503 843 14.046 731135558855724503 731118024660000058 11258 +1 1 0.040 0.040 -431.638 1.000 1.000 152.950 C41H46N2O7 [M + H]+ C41H47N2O7+ ITIIXFMHUJLFHC InChI=1S/C41H46N2O7/c1-5-28-11-7-9-13-33(28)39(32-12-8-6-10-27(32)4)42-37(44)24-43-23-34(30-16-19-35-36(22-30)50-25-49-35)38(41(45)46)40(43)29-14-17-31(18-15-29)48-21-20-47-26(2)3/h6-19,22,26,34,38-40H,5,20-21,23-25H2,1-4H3,(H,42,44)(H,45,46) 1-[[(2-Ethyl-2'-methylbenzhydryl)carbamoyl]methyl]-2beta-[4-(2-isopropoxyethoxy)phenyl]-4beta-(1,3-benzodioxole-5-yl)pyrrolidine-3alpha-carboxylic acid CCC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6 4.700 100950180;10723203 PUBCHEM:(100950180 10723203) 2 679.338 843 14.049 731135504937946179 731118024697748798 11259 +1 1 0.019 0.019 -454.470 1.000 1.000 143.313 C34H42N2O4 [M + H]+ C34H43N2O4+ PRNTZDBJAWWXBB InChI=1S/C34H42N2O4/c1-3-5-8-26-34-15-11-21(24(30(34)32(38)40-26)17-20-12-16-36-27(35)18-20)22-9-10-23-25(39-31(37)28(23)29(22)34)19-33(4-2)13-6-7-14-33/h8,12,18-19,21-22,29,36H,3-7,9-11,13-17,35H2,1-2H3 CCCC=C1C23CCC(C4C2C5=C(CC4)C(=CC6(CCCC6)CC)OC5=O)C(=C3C(=O)O1)CC7=CCNC(=C7)N 6.500 163157515;163157516 COCONUT:(CNP0462466);SUPERNATURAL:(SN0293304);PUBCHEM:(163157515 163157516) 3145730 543.323 843 14.049 731135509820116092 731118024739691842 11260 +1 1 0.038 0.038 -379.060 1.000 1.000 30.047 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ SYHMSAYQDYUEPQ InChI=1S/C34H42N2O4/c1-34(2,3)40-33(39)36-30(22-25-15-8-5-9-16-25)31(37)23-27(21-24-13-6-4-7-14-24)32(38)35-29-20-12-18-26-17-10-11-19-28(26)29/h4-11,13-17,19,27,29-31,37H,12,18,20-23H2,1-3H3,(H,35,38)(H,36,39) tert-butyl N-[(2S,3S,5S)-5-benzyl-3-hydroxy-6-oxo-1-phenyl-6-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]hexan-2-yl]carbamate CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)C(=O)NC3CCCC4=CC=CC=C34)O 6.200 5327472;5479245;6326373;453008 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5327472 5479245 6326373 453008);PUBMED:(null) 16777282 565.305 843 14.052 731135506225597539 731118024777440582 11261 +1 1 0.402 0.402 -190.818 1.000 1.000 70.710 C32H44N2O4 [M + H]+ C32H45N2O4+ VNOOPTBSKLNJEH InChI=1S/C32H44N2O4/c1-2-3-6-11-25-14-16-27(31(35)33-18-7-4-8-19-33)26(30(25)32(36)34-20-9-5-10-21-34)15-12-24-13-17-28-29(22-24)38-23-37-28/h12-17,22,25-27,30H,2-11,18-21,23H2,1H3 1-{6-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-pentyl-5-(piperidine-1-carbonyl)cyclohex-2-ene-1-carbonyl}piperidine CCCCCC1C=CC(C(C1C(=O)N2CCCCC2)C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5 6.400 162981290;73085886;11752742 COCONUT:(CNP0253442);SUPERNATURAL:(SN0395117);PUBCHEM:(162981290 73085886 11752742);LOTUS:(Q105289814 Q105289813) 271581186 521.338 843 14.054 731135525305486578 731118024819383626 11262 +1 1 0.935 0.935 -143.844 1.000 1.000 89.058 C23H33NO3 [M + H]+ C23H34NO3+ DBXHHZYPPITMCW InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25) 12-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)dodeca-2,11-dienamide CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.267 85390999;11079216 COCONUT:(CNP0197636);SUPERNATURAL:(SN0061648);PUBCHEM:(85390999 11079216);LOTUS:(Q104975016 Q104975017) 271581186 372.254 843 14.055 731135562009841144 731118024903269714 11264 +1 1 0.032 0.032 -310.094 1.000 1.000 51.298 C34H38O11 [M + Na]+ C34H38NaO11+ NOINMLWUCQNRLT InChI=1S/C34H38O11/c1-19(35)41-28-27(44-31(39)22-14-10-7-11-15-22)26-24(43-25(37)17-16-21-12-8-6-9-13-21)18-23-30(42-20(2)36)34(26,45-32(23,3)4)33(5,40)29(28)38/h6-17,23-24,26-30,38,40H,18H2,1-5H3 2,6-Diacetoxy-1-benzoyloxy-9-cinnamoyloxy-3,4-dihydroxydihydro-alpha-agarofuran CC(=O)OC1C(C2C(CC3C(C2(C(C1O)(C)O)OC3(C)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C5=CC=CC=C5 3.300 102157852 TeroMol:(TKC071243);PUBCHEM:(102157852) 8388610 645.233 843 14.057 731135545039686999 731118024945212758 11265 +1 1 0.047 0.047 -316.369 1.000 1.000 119.007 C34H38O11 [M + H]+ C34H39O11+ NOINMLWUCQNRLT InChI=1S/C34H38O11/c1-19(35)41-28-27(44-31(39)22-14-10-7-11-15-22)26-24(43-25(37)17-16-21-12-8-6-9-13-21)18-23-30(42-20(2)36)34(26,45-32(23,3)4)33(5,40)29(28)38/h6-17,23-24,26-30,38,40H,18H2,1-5H3 2,6-Diacetoxy-1-benzoyloxy-9-cinnamoyloxy-3,4-dihydroxydihydro-alpha-agarofuran CC(=O)OC1C(C2C(CC3C(C2(C(C1O)(C)O)OC3(C)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C5=CC=CC=C5 3.300 102157852 TeroMol:(TKC071243);PUBCHEM:(102157852) 8388610 623.251 843 14.058 731135744222990853 731118024987155802 11266 +1 1 0.343 0.343 -109.386 1.000 1.000 93.749 C20H31NO [M + H]+ C20H32NO+ DGNHWXGTSUFJLD InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3 Hexadeca-2E,7Z-Diene-10-Ynoic Acid Pyrrolidide CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1 5.600 162896064 COCONUT:(CNP0163506);SUPERNATURAL:(SN0065141);PUBCHEM:(162896064);LOTUS:(Q104978921 Q104978919) 271581186 302.248 844 14.059 731135545748524405 731118025037487454 11267 +1 1 0.020 0.020 -512.799 0.995 0.988 60.493 C31H46O7 [M + H]+ C31H47O7+ SJZHCCUPAKHVFK InChI=1S/C31H46O7/c1-16-9-12-31(35-15-16)17(2)25-24(38-31)14-23-22-8-7-20-13-21(36-18(3)32)10-11-29(20,5)26(22)27(34)28(30(23,25)6)37-19(4)33/h16-17,20-26,28H,7-15H2,1-6H3 16'-(acetyloxy)-5,7',9',13'-tetramethyl-11'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-yl acetate CC1CCC2(C(C3C(O2)CC4C3(C(C(=O)C5C4CCC6C5(CCC(C6)OC(=O)C)C)OC(=O)C)C)C)OC1 5.500 6708609;163055423;163963944;124328805;125035946;125035947;125035948;59006279;99576028;99576029;99576030;99576031;54309622;54309623;54309624;255300;294648;117066039 COCONUT:(CNP0341096);TeroMol:(TKC195050 TKC195051);CHEBI:(168142);PUBCHEM:(6708609 163055423 163963944 124328805 125035946 125035947 125035948 59006279 99576028 99576029 99576030 99576031 54309622 54309623 54309624 255300 294648 117066039);PUBMED 10485858 531.333 844 14.059 731135514010225840 731118025075236194 11268 +1 1 0.022 0.028 -489.362 1.000 1.000 156.517 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 844 14.060 731135575528083024 731118025146539366 11269 +1 1 0.358 0.358 -237.283 1.000 0.879 144.488 C23H29NO2 [M + H]+ C23H30NO2+ GNSJLHJUKJLCHK InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25) 4-(cis-4-Menthan-8-yloxy)benzanilide CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3 6.000 134935 TeroMol:(TKC084321);BloodExposome:(134935);MESH:(134935);PUBCHEM:(134935);PUBMED:(null) 12582982 352.227 844 14.061 731135526123375869 731118025301728618 11270 +1 3 0.212 0.212 -143.783 0.023 0.002 72.623 C40H56O5 [M + Na]+ C40H56NaO5+ OWWSPDNLRSCPIS InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3 Vaucheriaxanthin CC(=CC=CC=C(C)C=CC=C(CO)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C 7.500 163026410;163026411;163026412;102060377 COCONUT:(CNP0304117);TeroMol:(TKC047173 TKC190522);LIPIDMAPS:(LMPR01070740);SUPERNATURAL:(SN0277351);PUBCHEM:(163026410 163026411 163026412 102060377);KNAPSACK:(OWWSPDNLRSCPIS-UHFFFAOYSA-N) 2159018002 639.403 844 14.063 731135533090114855 731118025423363442 11272 +1 1 0.583 0.583 -61.813 1.000 0.333 278.900 C27H34O [M + H]+ C27H35O+ ZKXAMGOXSHSUMX InChI=1S/C27H34O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h9,11-16,18-19,21H,10,17,20H2,1-6H3 4,9,13-Trimethyl-15-(2,6,6-trimethylcyclohexen-1-yl)pentadeca-2,4,8,10,12,14-hexaen-6-ynal CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC#CC=C(C)C=CC=O)C)C 7.201 21544420;54552521 TeroMol:(TKC099475);PUBCHEM:(21544420 54552521);DSSTox:(DTXSID501106204) 137447342082 375.269 844 14.063 731135570020961834 731118025377226094 11271 +1 1 0.956 0.956 -44.489 1.000 1.000 172.539 C24H31NO3 [M + H]+ C24H32NO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 382.238 844 14.064 731135545257790818 731118025469500790 11273 +1 1 0.043 0.043 -546.956 1.000 0.999 103.362 C33H45NO4 [M + H]+ C33H46NO4+ FLWFTYOZKWCBFU InChI=1S/C33H45NO4/c1-4-21(9-8-20(2)3)18-28-33-15-12-23(19-26(33)31(35)38-28)24-10-11-25-27(37-32(36)29(25)30(24)33)7-5-6-22-13-16-34-17-14-22/h7,18-24,30,34H,4-6,8-17H2,1-3H3 16-(2-ethyl-5-methylhexylidene)-6-[3-(piperidin-4-yl)propylidene]-5,15-dioxapentacyclo[9.5.2.0¹,¹³.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,14-dione CCC(CCC(C)C)C=C1C23CCC(C=C2C(=O)O1)C4C3C5=C(CC4)C(=CCCC6CCNCC6)OC5=O 6.900 162833798;162833799 COCONUT:(CNP0095758);SUPERNATURAL:(SN0089202);PUBCHEM:(162833798 162833799) 3145730 520.343 844 14.064 731135626799255598 731118025515638138 11274 +1 1 0.064 0.064 -305.836 1.000 0.963 208.965 C38H60O5 [M + Na]+ C38H60NaO5+ JKDKWICYSPHZGM InChI=1S/C38H60O5/c1-9-10-11-12-13-14-30(40)43-29-16-17-35(6)28(34(29,4)5)15-18-37(8)31(35)27(39)23-25-26-24-33(2,3)19-21-38(26,32(41)42)22-20-36(25,37)7/h23,26,28-29,31H,9-22,24H2,1-8H3,(H,41,42) Madhucic Acid CCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C 10.000 163089466;12097013 COCONUT:(CNP0406659);TeroMol:(TKC055971);SUPERNATURAL:(SN0167642);PUBCHEM:(163089466 12097013);LOTUS:(Q105130152);KNAPSACK:(JKDKWICYSPHZGM-UHFFFAOYSA-N) 279969810 619.432 844 14.065 731135577444879963 731118025553386878 11275 +1 1 0.041 0.045 -538.401 1.000 1.000 32.372 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 513.346 844 14.065 731135571035983424 731118025645661574 11277 +1 1 0.699 0.699 -198.232 1.000 1.000 210.562 C38H42N2O6 [M + H]+ C38H43N2O6+ DJVLRJCLHYIIKH InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2 1-{2,3-bis[4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-4-(piperidine-1-carbonyl)cyclobutanecarbonyl}piperidine C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7 6.300 163022556;163022557;163187974 COCONUT:(CNP0299365);SUPERNATURAL:(SN0067672);PUBCHEM:(163022556 163022557 163187974);LOTUS:(Q104982839) 271581186 623.312 844 14.065 731135693455134944 731118025603718530 11276 +1 1 0.049 0.049 -516.860 1.000 0.990 97.129 C42H48N2O8 [M + H]+ C42H49N2O8+ XYLLMSKVINZCIA InChI=1S/C42H48N2O8/c1-51-39-21-26(8-16-37(39)48)7-14-35(46)34(36(47)15-9-27-20-38(49)42(50)40(22-27)52-33-5-3-2-4-6-33)19-28-17-18-43-41(23-28)44-31-12-10-30-25-32(45)13-11-29(30)24-31/h8,10-13,16-17,20-25,33-35,43-46,48-50H,2-7,9,14-15,18-19H2,1H3 COC1=C(C=CC(=C1)CCC(C(CC2=CCNC(=C2)NC3=CC4=C(C=C3)C=C(C=C4)O)C(=O)CCC5=CC(=C(C(=C5)OC6CCCCC6)O)O)O)O 7.600 163177736;163177737 COCONUT:(CNP0475233);SUPERNATURAL:(SN0443448);PUBCHEM:(163177736 163177737) 3145730 709.349 844 14.066 731135551490526632 731118025754713486 11279 +1 1 0.156 0.156 -449.141 1.000 0.987 230.136 C38H55N3O4 [M + H]+ C38H56N3O4+ QTTCTKVMQOZXHW InChI=1S/C38H55N3O4/c1-23(2)31-27(43)19-38(22-42)18-17-36(9)25(32(31)38)11-12-29-35(8)15-13-24(34(6,7)28(35)14-16-37(29,36)10)26-20-41(40-39-26)21-30(44)45-33(3,4)5/h13,20,22-23,25,28-29H,11-12,14-19,21H2,1-10H3 tert-butyl 2-[4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]triazol-1-yl]acetate CC(C)C1=C2C3CCC4C(C3(CCC2(CC1=O)C=O)C)(CCC5C4(CC=C(C5(C)C)C6=CN(N=N6)CC(=O)OC(C)(C)C)C)C 7.100 126536506 PUBCHEM:(126536506) 2 618.428 844 14.066 731135770294784718 731118025716964746 11278 +1 1 0.122 0.122 -599.079 1.000 1.000 208.727 C43H81NO10 [M + Na]+ C43H81NNaO10+ YGHZUFAKQVBOFS InChI=1S/C43H81NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h26,29,34-41,43,45-51H,3-25,27-28,30-32H2,1-2H3,(H,44,52) Termitomycesphin B CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC(C(=C)CCCCCCCCC)O)O)O 10.300 162930055;162930056;162930057;139584286;10101719 COCONUT:(CNP0199918);LIPIDMAPS:(LMSP05010097);SUPERNATURAL:(SN0449634);MESH:(10101719);PUBCHEM:(162930055 162930056 162930057 139584286 10101719);LOTUS:(Q110187891 Q77310105);PUBMED:(null) 2419064902 794.578 844 14.066 731135581005844092 731118025821822354 11280 +1 2 0.054 0.054 -378.651 0.051 0.106 104.814 C37H54N2O7 [M + Na]+ C37H54N2NaO7+ JKTVWXUFWHBMNJ InChI=1S/C37H54N2O7/c1-7-30(22-26(2)3)25-35(42)39-21-20-28(5)23-29(6)34-24-27(4)14-10-8-12-16-33(46-37(38)44)32(41)19-18-31(40)15-11-9-13-17-36(43)45-34/h8,10,13-14,17-21,23,25,29,31-34,40-41H,2,7,9,11-12,15-16,22,24H2,1,3-6H3,(H2,38,44)(H,39,42) [(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3-ethyl-5-methylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate CCC(=CC(=O)NC=CC(=CC(C)C1CC(=CC=CCCC(C(C=CC(CCCC=CC(=O)O1)O)O)OC(=O)N)C)C)CC(=C)C 7.200 143429374 PUBCHEM:(143429374) 2 661.385 844 14.067 731135595069345536 731118025867959702 11281 +1 1 0.202 0.202 -132.222 1.000 0.999 218.326 C40H56O5 [M + H]+ C40H57O5+ OWWSPDNLRSCPIS InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3 Vaucheriaxanthin CC(=CC=CC=C(C)C=CC=C(CO)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C 7.500 163026410;163026411;163026412;102060377 COCONUT:(CNP0304117);TeroMol:(TKC047173 TKC190522);LIPIDMAPS:(LMPR01070740);SUPERNATURAL:(SN0277351);PUBCHEM:(163026410 163026411 163026412 102060377);KNAPSACK:(OWWSPDNLRSCPIS-UHFFFAOYSA-N) 2159018002 617.420 844 14.068 731135706977571094 731118025909902746 11282 +1 1 0.049 0.049 -309.307 1.000 1.000 234.778 C25H33N3O [M + H]+ C25H34N3O+ IPOXLXABVMVXRQ InChI=1S/C25H33N3O/c1-16(2)19-11-9-12-20(17(3)4)24(19)27-25(29)26-14-18(5)22-15-28(6)23-13-8-7-10-21(22)23/h7-13,15-18H,14H2,1-6H3,(H2,26,27,29) N-(2,6-Bis(1-methylethyl)phenyl)-N'-(2-(1-methyl-1H-indol-3-yl)propyl)urea CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NCC(C)C2=CN(C3=CC=CC=C32)C 5.500 3072894 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3072894);DSSTox:(DTXSID50932504) 137506062338 392.272 844 14.068 731135782881891104 731118025951845790 11283 +1 1 0.079 0.079 -365.841 1.000 1.000 149.041 C33H31NO6 [M + H]+ C33H32NO6+ YNZPZSLIJWSDSO InChI=1S/C33H31NO6/c1-2-3-19-38-26-17-13-25(14-18-26)31(35)29-30(34(33(37)32(29)36)21-28-10-7-20-39-28)24-11-15-27(16-12-24)40-22-23-8-5-4-6-9-23/h4-18,20,30,35H,2-3,19,21-22H2,1H3 (5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC=C(C=C4)OCC5=CC=CC=C5)O 6.200 16429110;5825349;3434986;98128753;98128754 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(16429110 5825349 3434986 98128753 98128754) 67108866 538.223 844 14.068 731135841652479195 731118025989594530 11284 +1 1 0.015 0.015 -437.329 0.998 0.946 10.297 C38H42N2O6 [M + K]+ C38H42KN2O6+ BWFWPNFEEDTSFC InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(43-5)37(38)44-6)14-16-40(2)30(36)18-24-9-12-31(41-3)33(19-24)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3 O,O-Dimethylcurine CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5OC)OC)C)OC 6.700 102153363;628519;13892144 COCONUT:(CNP0148870);SUPERNATURAL:(SN0037197);PUBCHEM:(102153363 628519 13892144);DSSTox:(DTXSID40944979);KNAPSACK:(BWFWPNFEEDTSFC-UHFFFAOYSA-N) 137442099218 661.268 844 14.068 731135790314197804 731118026031537574 11285 +1 2 0.047 0.044 -356.208 0.108 0.999 229.857 C20H35N5O3 [M + H]+ C20H36N5O3+ XPPKATBVJVOMJX InChI=1S/C20H35N5O3/c1-12(2)9-24-11-16-7-15(23-20(28)22-13(3)4)10-25(16)19(27)17(24)8-21-18(26)14-5-6-14/h12-17H,5-11H2,1-4H3,(H,21,26)(H2,22,23,28) CC(C)CN1CC2CC(CN2C(=O)C1CNC(=O)C3CC3)NC(=O)NC(C)C 0.742 SUPERNATURAL:(SN0436606) 1048576 394.283 844 14.069 731135563465264643 731118026086063530 11286 +1 1 0.293 0.293 -57.342 1.000 0.999 247.112 C40H52O3 [M + H]+ C40H53O3+ ANEICJWUPVGZBQ InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,22,24,34,37,41-42H,25-27H2,1-10H3 Pectenolone CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.300 16061214;102477741;73229413;90694410;12314009 COCONUT:(CNP0248572);TeroMol:(TKC182260 TKC046997);LIPIDMAPS:(LMPR01070068);SUPERNATURAL:(SN0010065);PUBCHEM:(16061214 102477741 73229413 90694410 12314009);LOTUS:(Q63391667);KNAPSACK:(ANEICJWUPVGZBQ-UHFFFAOYSA-N) 2427453458 581.400 844 14.069 731135583312711341 731118026148978094 11287 +1 1 0.169 0.169 -50.855 1.000 1.000 118.908 C15H26O [M - H2O + H]+ C15H25+ AMILRBHWXUUICG InChI=1S/C15H26O/c1-12(2)8-6-9-13(3)10-7-11-14(4)15(5)16/h8,10,16H,6-7,9,11H2,1-5H3 3,7,11-Trimethyldodeca-2,6,10-trien-2-ol CC(=CCCC(=CCCC(=C(C)O)C)C)C 5.400 87664973 PUBCHEM:(87664973) 2 205.195 844 14.070 731137289886944401 731118026211892658 11288 +1 1 0.400 0.592 -136.272 1.000 0.500 294.054 C27H36O2 [M + H]+ C27H37O2+ VIAXZJZCXWZOOV InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)17-19-26(28)29)13-9-14-23(3)16-18-25-24(4)15-10-20-27(25,5)6/h7-9,11-14,16-19H,10,15,20H2,1-6H3,(H,28,29) 4,9,13-trimethyl-15-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenoic acid CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC(=O)O)C)C 7.057 87442809;152135180 COCONUT:(CNP0282473);TeroMol:(TKC025526);SUPERNATURAL:(SN0390889);PUBCHEM:(87442809 152135180) 11534338 393.279 844 14.071 731135717341696334 731118026274807222 11289 +1 1 0.253 0.253 -418.557 1.000 1.000 185.106 C40H49N3O6 [M + H]+ C40H50N3O6+ RBRAOIZRWRYBRL InChI=1S/C40H49N3O6/c1-40(2,3)49-39(45)42-19-17-32(29-10-7-9-27(21-29)28-13-16-36-37(22-28)48-26-47-36)34(25-42)38(44)43(31-14-15-31)24-30-23-41(18-8-20-46-4)35-12-6-5-11-33(30)35/h5-7,9-13,16,21-23,31-35H,8,14-15,17-20,24-26H2,1-4H3 tert-butyl (3R,4S)-4-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[cyclopropyl-[[1-(3-methoxypropyl)-3a,7a-dihydroindol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(C(C1)C(=O)N(CC2=CN(C3C2C=CC=C3)CCCOC)C4CC4)C5=CC=CC(=C5)C6=CC7=C(C=C6)OCO7 5.700 70647421 PUBCHEM:(70647421) 2 668.370 844 14.071 731135595811737354 731118026320944570 11290 +1 1 0.045 0.045 -320.343 1.000 0.999 25.760 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ ANOXEUSGZWSCQL InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3 Cycleanine CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC 6.700 95359681;121313;357329;12305350 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0253850);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(121313);CHEBI:(81051);SUPERNATURAL:(SN0010381);KEGG:(C17387);MESH:(121313);PUBCHEM:(95359681 121313 357329 12305350);DSSTox:(DTXSID30326780 DTXSID40199740);LOTUS:(Q104915329 Q82087991 Q15410908);PUBMED:(null);KNAPSACK:(ANOXEUSGZWSCQL-UHFFFAOYSA-N) 137798615414 645.294 844 14.073 731135546352504186 731118026358693310 11291 +1 1 0.363 0.363 -163.368 1.000 1.000 167.330 C20H37NO2 [M + H]+ C20H38NO2+ KQXDGUVSAAQARU InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23) N-(2-hydroxyethyl)octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCCO 5.600 5283446;5353406;71684713;44600493;2183 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0012252 HMDB0247196);MiMeDB:(MMDBc0000839);BloodExposome:(2183 5353406 5283446);LIPIDMAPS:(LMFA08040004);SUPERNATURAL:(SN0192986);MESH:(5283446);FooDB:(FDB028893);PUBCHEM:(5283446 5353406 71684713 44600493 2183);GNPS:(CCMSLIB00003139269);COCONUT:(CNP0187671);NORMAN:(NS00003368);METACYC:(CPD6666-4);CHEBI:(93530 64032);DSSTox:(DTXSID10887223);LOTUS:(Q27132980);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 141523425390 324.290 844 14.073 731135627726196793 731118026400636354 11292 +1 1 0.067 0.067 -302.540 1.000 0.999 29.359 C23H27NO2 [M + Na]+ C23H27NNaO2+ RNQWQIZOTKYEKJ InChI=1S/C23H27NO2/c1-4-5-8-15-24-17(2)23(20-9-6-7-10-21(20)24)22(25)16-18-11-13-19(26-3)14-12-18/h6-7,9-14H,4-5,8,15-16H2,1-3H3 2-(4-methoxyphenyl)-1-(2-methyl-1-pentyl-1H-indol-3-yl)ethanone CCCCCN1C(=C(C2=CC=CC=C21)C(=O)CC3=CC=C(C=C3)OC)C 5.400 44397671 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44397671);PUBMED:(null) 16777282 372.194 845 14.078 731135548101528988 731118026476133834 11294 +1 1 0.481 0.481 -90.683 1.000 1.000 33.009 C34H68N2O2 [M + H]+ C34H69N2O2+ UAXZKOFYXXDTFH InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38) Hexadecanamide, N,N'-1,2-ethanediylbis- CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC 13.500 154102404;79654 NORMAN:(NS00019611);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(154102404 79654);DSSTox:(DTXSID4029272) 137506324482 537.536 845 14.079 731135548328021413 731118026513882574 11295 +1 1 0.049 0.049 -706.021 1.000 1.000 106.683 C37H50N2O5 [M + H]+ C37H51N2O5+ IWUUTJTWKDHYIE InChI=1S/C37H50N2O5/c1-3-4-7-34-27(23-40)19-30(44-34)10-8-25-9-11-33(42)35(17-25)43-16-13-29-20-31-32(22-38-21-24(2)41)37-14-5-6-28(37)18-26(12-15-37)36(31)39-29/h9,11-12,15,17,19-20,24,26,28,32,34,38,40-42H,3-8,10,13-14,16,18,21-23H2,1-2H3 CCCCC1[C-](C=C(O1)CCC2=CC(=C(C=C2)O)OCC[C+]3C=C4C(C56CCCC5CC(C4=N3)C=C6)CNCC(C)O)CO 5.800 163138521;163138523 COCONUT:(CNP0450689);PUBCHEM:(163138521 163138523) 2097154 603.380 845 14.079 731135568028667406 731118026555825618 11296 +1 1 0.174 0.174 -246.332 1.000 1.000 168.123 C21H35NO2 [M + H]+ C21H36NO2+ RNCWKUCWPBNWOH InChI=1S/C21H35NO2/c1-5-16(2)14-17(3)8-6-7-9-21(24)20(22-4)15-18-10-12-19(23)13-11-18/h6,8,10-13,16-17,20-24H,5,7,9,14-15H2,1-4H3 Antibiotic Jm 971B CCC(C)CC(C)C=CCCC(C(CC1=CC=C(C=C1)O)NC)O 5.200 42612418;42636898;51693722;51693724;51693726;53318234;53323560;53323561;53324867;53324868;51351584;162877556;162877557;162877558;162877559;162877560;162877561;162877562;162877563;162877564;25145864;11371027;45359323;26251446;26251448;26251451;72820685 COCONUT:(CNP0142950);NORMAN:(NS00097234);CHEBI:(181013);SUPERNATURAL:(SN0329934);MESH:(11371027 25145864);PUBCHEM:(42612418 42636898 51693722 51693724 51693726 53318234 53323560 53323561 53324867 53324868 51351584 162877556 162877557 162877558 162877559 162877560 162877561 162877562 162877563 162877564 25145864 11371027 45359323 26251446 26251448 26251451 72820685);LOTUS:(Q110168418 Q115971555);GNPS:(CCMSLIB00000847532);PUBMED:(null) 271847526 334.275 845 14.079 731135569505062436 731118026597768662 11297 +1 1 0.099 0.124 -363.332 1.000 1.000 220.511 C23H27NO2 [M + H]+ C23H28NO2+ SALFRFIYEMQASK InChI=1S/C23H27NO2/c1-14(2)6-5-7-15(3)8-10-19-22-20(12-16(4)23(19)26)18-11-9-17(25)13-21(18)24-22/h6,8-9,11-13,24-26H,5,7,10H2,1-4H3 Euchrestine D CC1=CC2=C(C(=C1O)CC=C(C)CCC=C(C)C)NC3=C2C=CC(=C3)O 6.800 5467514;375147 COCONUT:(CNP0277034);SUPERNATURAL:(SN0340149);PUBCHEM:(5467514 375147);LOTUS:(Q104398702 Q105248930);KNAPSACK:(SALFRFIYEMQASK-UHFFFAOYSA-N) 271581202 350.212 845 14.080 731135578959023729 731118026635517402 11298 +1 1 0.205 0.205 -66.972 1.000 1.000 166.038 C15H24O [M - H2O + H]+ C15H23+ CONNBPFWSVVFMM InChI=1S/C15H24O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,14-16H,1,4,6-10H2,2-3H3 CC1=CCC(CC1)C(=C)CCC(C(=C)C)O 4.254 TeroMol:(TKC042744) 8388608 203.180 845 14.080 731135628854464574 731118026677460446 11299 +1 1 0.032 0.032 -253.842 1.000 0.897 93.255 C32H44N2O2 [M + H]+ C32H45N2O2+ SEMQGZJPFRZBFW InChI=1S/C32H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-32(27-19-23-29(36)24-20-27)33-25-31(34-30)26-17-21-28(35)22-18-26/h17-25,35-36H,2-16H2,1H3 4-[6-Hexadecyl-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol CCCCCCCCCCCCCCCCC1=NC(=CN=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O 10.600 139631875 PUBCHEM:(139631875) 2 489.348 845 14.080 731135591726485226 731118026715209186 11300 +1 1 0.273 0.273 -320.106 1.000 1.000 46.274 C26H33NO3 [M + H]+ C26H34NO3+ MZNYKIXDEPFZJF InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28) Endiandramide B CC(C)CNC(=O)C1C2CC3C(C4C1C=CC2C34)CCCC5=CC6=C(C=C5)OCO6 5.600 76165993;56658431;54669854 COCONUT:(CNP0099466);CHEBI:(69318);SUPERNATURAL:(SN0239545);PUBCHEM:(76165993 56658431 54669854);LOTUS:(Q110172945 Q27137660);PUBMED:(null) 271581282 408.253 845 14.082 731135581660155539 731118026765540838 11301 +1 2 0.083 0.083 -466.885 0.142 0.146 73.294 C34H52N8O5S [M + H]+ C34H53N8O5S+ YRARGFURTNXRCG InChI=1S/C34H52N8O5S/c1-21(43)38-27(18-22-8-4-3-5-9-22)31(45)40-29(23-12-15-41(16-13-23)34(36)37)33(47)42-20-25-11-7-6-10-24(25)19-28(42)32(46)39-26(30(35)44)14-17-48-2/h6-7,10-11,22-23,26-29H,3-5,8-9,12-20H2,1-2H3,(H2,35,44)(H3,36,37)(H,38,43)(H,39,46)(H,40,45) AcChaGpgTicMetNH2 CC(=O)NC(CC1CCCCC1)C(=O)NC(C2CCN(CC2)C(=N)N)C(=O)N3CC4=CC=CC=C4CC3C(=O)NC(CCSC)C(=O)N 2.200 10129457 CHEBI:(60966);PUBCHEM:(10129457);PUBMED 98 685.385 845 14.083 731135856424817969 731118026807483882 11302 +1 1 0.140 0.140 -178.151 1.000 1.000 51.713 C23H45NO [M + H]+ C23H46NO+ CJKAINXGZTZFDV InChI=1S/C23H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23(25)4-2/h4H,2-3,5-22H2,1H3,(H,24,25) N-Icosylacrylamide CCCCCCCCCCCCCCCCCCCCNC(=O)C=C 10.000 3017598 NORMAN:(NS00056180);PUBCHEM:(3017598);DSSTox:(DTXSID90983994) 137439215618 352.358 845 14.084 731135581630795409 731118026857815534 11303 +1 1 0.065 0.065 -379.636 1.000 1.000 39.638 C27H35NO5 [M + Na]+ C27H35NNaO5+ JXZNITFDNFWNGO InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3 2-cyclohexanecarbonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CCCCC4)OC)OC)OC 5.200 3330901;1761226;1761228 COCONUT:(CNP0421174);SUPERNATURAL:(SN0178348);PUBCHEM:(3330901 1761226 1761228) 3145730 476.241 845 14.089 731135583388208828 731118026899758578 11304 +1 1 0.079 0.079 -701.850 1.000 0.891 152.471 C41H44N2O7 [M + H]+ C41H45N2O7+ JJCJIOOWVCQAKX InChI=1S/C41H44N2O7/c1-47-37-19-26(7-11-35(37)46)41-39(49-23-43-28-4-2-3-5-28)21-32-33-18-27(17-24-6-10-34-25(16-24)12-13-42-34)31-20-29(45)8-9-30(31)40(33)38(48-15-14-44)22-36(32)50-41/h6-12,16,19-20,22,27-28,39,41,43-46H,2-5,13-15,17-18,21,23H2,1H3 COC1=C(C=CC(=C1)C2C(CC3=C4CC(C5=C(C4=C(C=C3O2)OCCO)C=CC(=C5)O)CC6=CC7=CCN=C7C=C6)OCNC8CCCC8)O 5.400 163139777;163139778 COCONUT:(CNP0451471);SUPERNATURAL:(SN0166845);PUBCHEM:(163139777 163139778) 3145730 677.323 845 14.089 731135779853603605 731118026937507318 11305 +1 1 0.076 0.076 -134.490 1.000 1.000 105.077 C19H26O3 [M + H]+ C19H27O3+ TWERJNYZKQDJFH InChI=1S/C19H26O3/c1-7-9-12(3)10-19(5,6)16-13(4)17(21)15(11-20)14(8-2)18(16)22/h7,9-10,20H,8,11H2,1-6H3 2-[(3E,5Z)-2,4-dimethylhepta-3,5-dien-2-yl]-6-ethyl-5-(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione CCC1=C(C(=O)C(=C(C1=O)C(C)(C)C=C(C)C=CC)C)CO 4.300 89341287 PUBCHEM:(89341287) 2 303.196 846 14.092 731135601419521848 731118026979450362 11306 +1 1 0.064 0.064 -450.855 1.000 1.000 127.353 C27H35NO5 [M + H]+ C27H36NO5+ KHGIXBBOOWJFIX InChI=1S/C27H35NO5/c1-16(2)13-28(14-17(3)4)15-21-22(29)10-9-20-26(30)25(18(5)33-27(20)21)19-8-11-23(31-6)24(12-19)32-7/h8-12,16-17,29H,13-15H2,1-7H3 CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN(CC(C)C)CC(C)C)C3=CC(=C(C=C3)OC)OC 5.600 52148895 COCONUT:(CNP0453122);SUPERNATURAL:(SN0185582);PUBCHEM:(52148895) 3145730 454.259 846 14.092 731135860308743644 731118027017199102 11307 +1 1 0.124 0.124 -470.147 1.000 1.000 43.511 C29H42N2O5 [M + H]+ C29H43N2O5+ IFTVVUGBOQTQJH InChI=1S/C29H43N2O5/c1-21(2)29(20-30,23-18-26(34-7)28(36-9)27(19-23)35-8)14-10-15-31(3,4)16-13-22-11-12-24(32-5)25(17-22)33-6/h11-12,17-19,21H,10,13-16H2,1-9H3/q+1 [4-Cyano-5-methyl-4-(3,4,5-trimethoxyphenyl)hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium CC(C)C(CCC[N+](C)(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC 5.244 134083 MESH:(134083);PUBCHEM:(134083);DSSTox:(DTXSID101002868);PUBMED:(null) 137438953542 499.317 846 14.092 731135578703171174 731118027101085190 11309 +1 1 0.186 0.440 -169.264 1.000 1.000 227.476 C39H66O5 [M + H]+ C39H67O5+ JLNOLJTYJZCGLK InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,37,40H,3-4,6,8-10,15-16,21-36H2,1-2H3 Diglyceride CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC 12.300 53478148;135370343;134741399;162822382;76040626 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0084448);HMDB:(HMDB0007306);CHEBI:(89262);SUPERNATURAL:(SN0168685);PUBCHEM:(53478148 135370343 134741399 162822382 76040626);PUBCHEMANNOTATIONDRUG:(null) 53477418 615.499 846 14.093 731135836912915620 731118027147222538 11310 +1 1 0.268 0.268 -235.195 1.000 0.993 80.859 C36H46O11 [M + H]+ C36H47O11+ JNBSJMPPKYBATA InChI=1S/C36H46O11/c1-10-18(2)33(41)47-27-15-26(44-20(4)38)34(6,17-37)31-30(45-21(5)39)32-36(8,25(35(27,31)7)14-28(40)42-9)29-19(3)23(13-24(29)46-32)22-11-12-43-16-22/h10-12,16-17,23-27,30-32H,13-15H2,1-9H3 2,5-bis(acetyloxy)-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1CC(C(C2C1(C(C3(C(C2OC(=O)C)OC4C3=C(C(C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)OC(=O)C 3.400 163029953;102402603;101938464;85184184;10556255 COCONUT:(CNP0308273);TeroMol:(TKC191111 TKC048575);SUPERNATURAL:(SN0169879);PUBCHEM:(163029953 102402603 101938464 85184184 10556255);LOTUS:(Q105131804 Q105131802 Q105131805) 279969794 655.313 846 14.093 731135909260466091 731118027189165582 11311 +1 1 0.052 0.052 -254.048 1.000 0.000 35.173 C32H48O3 [M + K]+ C32H48KO3+ FRMXYTMLCNMTRG InChI=1S/C32H48O3/c1-32(33-29-14-17-11-26(29)23-8-2-5-20(17)23,34-30-15-18-12-27(30)24-9-3-6-21(18)24)35-31-16-19-13-28(31)25-10-4-7-22(19)25/h17-31H,2-16H2,1H3 8-[1,1-Bis(8-tricyclo[5.2.1.02,6]decanyloxy)ethoxy]tricyclo[5.2.1.02,6]decane CC(OC1CC2CC1C3C2CCC3)(OC4CC5CC4C6C5CCC6)OC7CC8CC7C9C8CCC9 8.500 139929063 PUBCHEM:(139929063) 2 519.326 846 14.095 731135604099682116 731118027226914322 11312 +1 1 0.070 0.070 -362.657 1.000 0.944 169.450 C27H53NO9 [M + H]+ C27H54NO9+ SAWDFKJHKWUQLU InChI=1S/C27H53NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-35-20-21(18-29)36-27-26(34)25(33)24(32)22(19-30)37-27/h21-22,24-27,29-30,32-34H,2-20H2,1H3,(H,28,31) 1-O-(Heptadecylcarbonylamino)-2-O-(beta-D-glucopyranosyl)glycerol CCCCCCCCCCCCCCCCCC(=O)NOCC(CO)OC1C(C(C(C(O1)CO)O)O)O 5.100 102429599 PUBCHEM:(102429599) 2 536.380 846 14.098 731135607383822184 731118027306606106 11314 +1 1 0.113 0.113 -625.165 1.000 0.891 145.921 C41H50N2O7 [M + Na]+ C41H50N2NaO7+ VMUOZUXHMIPEML InChI=1S/C41H50N2O7/c42-24-49-35-19-26(9-13-32(35)45)8-11-29(44)21-33(46)30-12-10-27-20-28(18-25-6-2-1-3-7-25)37(30)31-22-34(47)39(48)40(38(27)31)50-36-14-17-43-23-41(36)15-4-5-16-41/h1-3,6-7,9-10,12-13,19,22,27-28,30,33,36-37,43,45-48H,4-5,8,11,14-18,20-21,23-24,42H2 5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-(3-{7-azaspiro[4.5]decan-10-yloxy}-13-benzyl-4,5-dihydroxytricyclo[6.3.2.0²,⁷]trideca-2,4,6,10-tetraen-9-yl)-1-hydroxypentan-3-one C1CCC2(C1)CNCCC2OC3=C4C5CC(C(C4=CC(=C3O)O)C(C=C5)C(CC(=O)CCC6=CC(=C(C=C6)O)OCN)O)CC7=CC=CC=C7 5.600 163023652;163023653;163023654 COCONUT:(CNP0300749);SUPERNATURAL:(SN0394497);PUBCHEM:(163023652 163023653 163023654) 3145730 705.354 846 14.099 731135609485168517 731118027394686498 11316 +1 1 0.009 0.009 -478.383 1.000 0.000 83.892 C42H46N2O6 [M + H]+ C42H47N2O6+ NDITUWMMRFCTOC InChI=1S/C42H46N2O6/c1-31-13-17-35(18-14-31)41(33-9-5-3-6-10-33)47-37-23-27-43(28-24-37)49-39(45)21-22-40(46)50-44-29-25-38(26-30-44)48-42(34-11-7-4-8-12-34)36-19-15-32(2)16-20-36/h3-22,37-38,41-42H,23-30H2,1-2H3 bis[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate CC1=CC=C(C=C1)C(C2=CC=CC=C2)OC3CCN(CC3)OC(=O)C=CC(=O)ON4CCC(CC4)OC(C5=CC=CC=C5)C6=CC=C(C=C6)C 8.600 67831034 PUBCHEM:(67831034) 2 675.344 846 14.099 731135805682127780 731118027348549150 11315 +1 1 0.513 0.513 -148.259 1.000 1.000 177.026 C22H39NO2 [M + H]+ C22H40NO2+ JRGUHFYJVNNNIQ InChI=1S/C22H39NO2/c1-4-5-6-13-16-21(24)17-14-11-9-7-8-10-12-15-18-22(25)23-19-20(2)3/h10,12,15,18,20H,4-9,11,13-14,16-17,19H2,1-3H3,(H,23,25) N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide CCCCCCC(=O)CCCCCCC=CC=CC(=O)NCC(C)C 6.300 86161485 COCONUT:(CNP0210890);SUPERNATURAL:(SN0173094);PUBCHEM:(86161485);LOTUS:(Q105133900 Q105133901) 271581186 350.306 846 14.101 731135807326294970 731118027445018150 11317 +1 1 0.575 0.575 -58.749 1.000 1.000 202.908 C17H29NO [M + H]+ C17H30NO+ HVPYTURTWHZGJP InChI=1S/C17H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16(2)3/h4,11-14,16H,1,5-10,15H2,2-3H3,(H,18,19) (2E,4E)-N-(2-methylpropyl)trideca-2,4,12-trienamide CC(C)CNC(=O)C=CC=CCCCCCCC=C 5.500 22020510;87901236 PUBCHEM:(22020510 87901236) 2 264.232 846 14.102 731135593001553654 731118027486961194 11318 +1 1 0.992 0.992 -34.140 1.000 1.000 204.430 C18H31NO [M + H]+ C18H32NO+ RVYUTDKHUFWTFC InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E,8Z-Trienoic Acid Isobutylamide CCCCCC=CCCC=CC=CC(=O)NCC(C)C 5.600 86017492;87126446;73355665 COCONUT:(CNP0382644);SUPERNATURAL:(SN0336745);PUBCHEM:(86017492 87126446 73355665);LOTUS:(Q105246393 Q104196998);PUBMED:(null) 271581250 278.248 846 14.102 731135594029158139 731118027537292846 11319 +1 1 0.731 0.731 -151.174 0.890 1.000 215.468 C21H36O4 [M + H]+ C21H37O4+ GGJRAQULURVTAJ InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3 2,3-dihydroxypropyl octadeca-9,12,15-trienoate CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O 5.274 124511007;9884879;53480979;5317746;5367328;124305059;124306178;162858161;5872092;92477703;92477704;71728430;86742 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0011570 HMDB0252853);MiMeDB:(MMDBc0000794);BloodExposome:(86742 5367328);SUPERNATURAL:(SN0105025);FooDB:(FDB028283);PUBCHEM:(124511007 9884879 53480979 5317746 5367328 124305059 124306178 162858161 5872092 92477703 92477704 71728430 86742);COCONUT:(CNP0121104);NORMAN:(NS00013704);CHEBI:(75576 75577 75575 75610);DSSTox:(DTXSID001018171 DTXSID701173796 DTXSID70864838);LOTUS:(Q27145404);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139375935594 353.269 846 14.105 731135604674301778 731118027658927670 11322 +1 1 0.013 0.013 -273.575 1.000 1.000 106.919 C17H34N6O4 [M + H]+ C17H35N6O4+ DUBAVOVZNZKEQQ InChI=1S/C17H34N6O4/c1-9(2)8-11(18)14(24)22-12(6-5-7-21-17(19)20)15(25)23-13(10(3)4)16(26)27/h9-13H,5-8,18H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21) H-DL-Leu-DL-Arg-DL-Val-OH CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)O)N -0.350 16035987;18222008 CHEBI:(159003);PUBCHEM:(16035987 18222008);DSSTox:(DTXSID30581170) 137438953506 387.273 847 14.108 731135724690116989 731118027696676410 11323 +1 1 0.608 0.608 -127.319 1.000 1.000 165.280 C23H41NO2 [M + H]+ C23H42NO2+ GRPWUOMZDOTPOW InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26) (9Z,12Z,15Z)-N-(2-hydroxyethyl)henicosa-9,12,15-trienamide CCCCCC=CCC=CCC=CCCCCCCCC(=O)NCCO 6.600 44333872 PUBCHEM:(44333872);PUBMED:(null) 66 364.321 847 14.112 731135617160744867 731118027747008062 11324 +1 1 0.045 0.045 -357.731 1.000 1.000 113.464 C23H41NO2 [M + Na]+ C23H41NNaO2+ GRKRIZFIWHHTAJ InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3 Lycaonic Acid Piperidide CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1 6.500 163000737 COCONUT:(CNP0274439);SUPERNATURAL:(SN0113395);PUBCHEM:(163000737);LOTUS:(Q105016141 Q105016139) 271581186 386.303 847 14.113 731135612328906640 731118027784756802 11325 +1 1 0.992 0.992 -36.040 1.000 1.000 159.438 C24H35NO3 [M + H]+ C24H36NO3+ CXZMPFWKQFDYFJ InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,12-dienamide CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.716 162940511 COCONUT:(CNP0210755);SUPERNATURAL:(SN0058651);PUBCHEM:(162940511);LOTUS:(Q104972196 Q104972195) 271581186 386.270 847 14.113 731135620839149525 731118027835088454 11326 +1 1 0.508 0.508 -237.177 1.000 1.000 114.081 C26H42N2O3 [M + H]+ C26H43N2O3+ GZBAOAFGVHHUMC InChI=1S/C26H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)28-27-21-23-18-19-24-25(20-23)31-22-30-24/h18-21H,2-17,22H2,1H3,(H,28,29) N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide CCCCCCCCCCCCCCCCCC(=O)NN=CC1=CC2=C(C=C1)OCO2 8.586 9638666;5938544;3845709 PUBCHEM:(9638666 5938544 3845709) 2 431.328 847 14.113 731135818755773472 731118027881225802 11327 +1 1 0.919 0.919 -99.254 1.000 1.000 103.975 C18H35NO2 [M + H]+ C18H36NO2+ WFRLANWAASSSFV InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h7-8,20H,2-6,9-17H2,1H3,(H,19,21) N-(2-hydroxyethyl)hexadec-9-enamide CCCCCCC=CCCCCCCCC(=O)NCCO 5.300 9835868;19606638;54428293 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013648);BloodExposome:(9835868);LIPIDMAPS:(LMFA08040043);SUPERNATURAL:(SN0409011);MESH:(9835868);FooDB:(FDB029618);PUBCHEM:(9835868 19606638 54428293);GNPS:(CCMSLIB00003136693);COCONUT:(CNP0346818);CHEBI:(71465);DSSTox:(DTXSID50711250);LOTUS:(Q27139638);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140449419374 298.275 847 14.114 731135604569444176 731118027927363150 11328 +1 1 0.055 0.055 -497.469 1.000 1.000 182.922 C25H31NO3 [M + H]+ C25H32NO3+ FDTDKBQVKSHHIE InChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28) N-(2-{4-[(4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl)oxy]phenyl}ethyl)benzamide CC(=CCC(C(=CCOC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)C)O)C 5.400 14506785;163030570;163030571 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0309007);HMDB:(HMDB0038618);TeroMol:(TKC191200);CHEBI:(186615);SUPERNATURAL:(SN0082976);FooDB:(FDB018012);PUBCHEM:(14506785 163030570 163030571);DSSTox:(DTXSID501129450);LOTUS:(Q104993785);PUBCHEMANNOTATIONDRUG:(null) 138306125866 394.238 847 14.116 731135600429666093 731118027973500498 11329 +1 1 0.255 0.619 -137.840 1.000 1.000 212.668 C18H29NO [M + H]+ C18H30NO+ WNSKMJPVTNVRSD InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20) N-(2-methylpropyl)tetradeca-2,4,8,10-tetraenamide CCCC=CC=CCCC=CC=CC(=O)NCC(C)C 5.200 71338426 COCONUT:(CNP0108086);SUPERNATURAL:(SN0415173);PUBCHEM:(71338426);DSSTox:(DTXSID20766010);LOTUS:(Q105309274) 137710534658 276.233 847 14.119 731135820274111542 731118028019637846 11330 +1 1 0.741 0.741 -59.990 1.000 1.000 132.542 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 847 14.119 731135856298988816 731118028065775194 11331 +1 2 0.033 0.053 -407.854 0.015 0.002 17.974 C25H31NO3 [M + Na]+ C25H31NNaO3+ CPHALJMXKNITBL InChI=1S/C25H31NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5,27)23-16-21-19(4)26(28)22-14-7-6-13-20(22)24(21)29-23/h6-7,9-10,12-15,23,27H,8,11,16H2,1-5H3 (2R,3E,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-2,3-dihydrofuro[3,2-c]quinolin-5-ium-2-yl]undeca-3,5,9-trien-2-ol CC1=[N+](C2=CC=CC=C2C3=C1CC(O3)C(C)(C=CC=C(C)CCC=C(C)C)O)[O-] 5.200 163191036;163192754 SUPERNATURAL:(SN0051956);PUBCHEM:(163191036 163192754);LOTUS:(Q105103026) 269484034 416.220 847 14.120 731135606884699998 731118028145466974 11332 +1 1 0.027 0.027 -284.664 1.000 1.000 58.282 C21H37NO2S [M + Na]+ C21H37NNaO2S+ IRHWJIHROCGHDY InChI=1S/C21H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22-25(23,24)21-17-15-20(2)16-18-21/h15-18,22H,3-14,19H2,1-2H3 N-Tetradecyl-p-toluenesulphonamide CCCCCCCCCCCCCCNS(=O)(=O)C1=CC=C(C=C1)C 7.900 71067 NORMAN:(NS00044195);PUBCHEM:(71067);DSSTox:(DTXSID60924778) 137439215618 390.244 847 14.125 731135607706783603 731118028183215714 11334 +1 1 0.048 0.048 -168.095 1.000 1.000 176.088 C21H37NO2S [M + H]+ C21H38NO2S+ IRHWJIHROCGHDY InChI=1S/C21H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22-25(23,24)21-17-15-20(2)16-18-21/h15-18,22H,3-14,19H2,1-2H3 N-Tetradecyl-p-toluenesulphonamide CCCCCCCCCCCCCCNS(=O)(=O)C1=CC=C(C=C1)C 7.900 71067 NORMAN:(NS00044195);PUBCHEM:(71067);DSSTox:(DTXSID60924778) 137439215618 368.262 848 14.125 731135615336222616 731118028229353062 11335 +1 1 -Infinity -Infinity -228.425 1.000 1.000 137.176 C23H47FO2 [M + K]+ C23H47FKO2+ CNKMSGUIJSSDCZ InChI=1S/C23H47FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-22-23-26-21-19-24/h2-23H2,1H3 1-[18F]fluoro-3,6-dioxatetracosane CCCCCCCCCCCCCCCCCCCOCCOCCF 8.621 25210292 PUBCHEMANNOTATIONBIO;MESH:(25210292);PUBCHEM:(25210292);PUBMED 16777286 413.320 848 14.127 731135619782184898 731118028271296106 11336 +1 1 0.032 0.032 -520.096 1.000 1.000 25.386 C36H55NO2 [M + H]+ C36H56NO2+ VPDBOARCBRIXRG InChI=1S/C36H55NO2/c1-5-39-21-15-29-11-8-17-33(29)22-27(3)36-19-13-26(2)31(36)23-35(33)25-37-24-34(37)18-14-28(10-9-20-38)30(34)12-6-7-16-32(35,36)4/h27-30,38H,5,8-25H2,1-4H3 3-[5-(2-ethoxyethyl)-2',18',21'-trimethyl-13'-azaspiro[cyclopentane-1,23'-hexacyclo[13.5.3.0¹,¹⁷.0²,¹⁵.0⁷,¹¹.0¹¹,¹³]tricosan]-17'-en-4'-yn-8'-yl]propan-1-ol CCOCCC1CCCC12CC(C34CCC(=C3CC25C4(CC#CCC6C(CCC67CN7C5)CCCO)C)C)C 6.900 163094866;163094867 COCONUT:(CNP0416168);TeroMol:(TKC203921);SUPERNATURAL:(SN0396347);PUBCHEM:(163094866 163094867) 11534338 534.431 848 14.128 731135619140456372 731118028313239150 11337 +1 1 0.751 0.771 -123.177 1.000 1.000 163.235 C17H25NO [M + H]+ C17H26NO+ AMSXTZUCNOKUEN InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2 3-Hydroxyphencyclidine C1CCC(CC1)(C2=CC(=CC=C2)O)N3CCCCC3 4.204 133277 NORMAN:(NS00067978);MESH:(133277);PUBCHEM:(133277);DSSTox:(DTXSID20229918);PUBMED:(null) 137439215686 260.201 848 14.129 731135609090903934 731118028355182194 11338 +1 1 0.131 0.131 -424.662 1.000 1.000 124.146 C27H37NO5 [M + H]+ C27H38NO5+ RDOCZILKYBDREX InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3 7-[2-(4a-hydroxy-decahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methyl-2H-chromen-2-one CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)N3CCC4(CCCCC4C3)O)OC1=O)C 5.300 4316153;6570388;16400049;42235261;1763609 COCONUT:(CNP0321162);SUPERNATURAL:(SN0322441);PUBCHEM:(4316153 6570388 16400049 42235261 1763609) 3145730 456.275 848 14.131 731135621610901478 731118028397125238 11339 +1 1 -Infinity -Infinity -348.255 1.000 1.000 31.335 C36H75N3O2 [M + H]+ C36H76N3O2+ GYCSYLCUAAYBTN InChI=1S/C36H76N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-39(40)41-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,37H2,1-2H3,(H,38,40)/q+1 1-Aminooctadecoxy-(octadecylamino)-oxoazanium CCCCCCCCCCCCCCCCCCN[N+](=O)OC(CCCCCCCCCCCCCCCCC)N 17.300 88370851 PUBCHEM:(88370851) 2 582.594 848 14.131 731135621808033778 731118028443262586 11340 +1 1 0.231 0.231 -196.027 1.000 1.000 117.583 C21H31NO [M + H]+ C21H32NO+ DJLHWCOHXDKWIP InChI=1S/C21H31NO/c1-17(9-7-10-18(2)14-16-22-23-6)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14,16H,8,11,15H2,1-6H3 syn-Retinal methoxime CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=NOC)C)C 5.787 9604046;87233956;5378179 TeroMol:(TKC092339 TKC092317);PUBCHEM:(9604046 87233956 5378179) 8388610 314.248 848 14.132 731135622781112308 731118028485205630 11341 +1 1 0.091 0.091 -590.901 1.000 0.932 143.596 C45H65NO8 [M + Na]+ C45H65NNaO8+ SXOQIALWFUAZGT InChI=1S/C45H65NO8/c1-3-4-7-17-37(49)27-24-35-23-22-34-15-11-10-14-33(34)16-12-20-43(45(2,54)41(18-13-30-47)36-25-28-38(50)29-26-36)46-42(40(35)31-39(51)32-48)19-8-5-6-9-21-44(52)53/h10-11,14-15,24-29,37,39,41-43,46-51,54H,3-9,13,17-23,30-32H2,1-2H3,(H,52,53) 7-{4-[2,6-dihydroxy-3-(4-hydroxyphenyl)hexan-2-yl]-7-(2,3-dihydroxypropyl)-8-(3-hydroxyoct-1-en-1-yl)-1,2-didehydro-3,4,5,6,9,10-hexahydro-5-benzazacyclododecin-6-yl}heptanoic acid CCCCCC(C=CC1=C(C(NC(CC#CC2=CC=CC=C2CC1)C(C)(C(CCCO)C3=CC=C(C=C3)O)O)CCCCCCC(=O)O)CC(CO)O)O 3.700 163016094;163016095;163016096 COCONUT:(CNP0291835);SUPERNATURAL:(SN0358014);PUBCHEM:(163016094 163016095 163016096) 3145730 770.461 848 14.136 731135617525649321 731118028531342978 11342 +1 1 0.804 0.804 -101.998 1.000 1.000 77.123 C26H41NO3 [M + H]+ C26H42NO3+ SZYHQIGUKQSEJD InChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,18-19,22,28-29H,2-5,8,11-17,20-21H2,1H3,(H,27,30) 9,12-Octadecadienamide,N-[2-(3,4-dihydroxyphenyl)ethyl]-, (9Z,12Z)- CCCCCC=CCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 7.600 14230985;6439058;129157 CHEBI:(183583);LIPIDMAPS:(LMFA08020270);MESH:(6439058);PUBCHEM:(14230985 6439058 129157);DSSTox:(DTXSID001171294);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139619991654 416.316 848 14.137 731135621589929952 731118028573286022 11343 +1 1 0.045 0.045 -707.931 1.000 0.981 47.008 C39H50N2O7 [M + H]+ C39H51N2O7+ SWUJYPRRAHYZEN InChI=1S/C39H50N2O7/c1-6-7-8-9-14-34(42)45-25-39-18-17-30(26(2)3)35(39)31(46-36(43)28-12-10-19-40-23-28)22-38(5)32(48-38)16-15-27(4)21-33(39)47-37(44)29-13-11-20-41-24-29/h10-13,19-21,23-24,31-33,35H,6-9,14-18,22,25H2,1-5H3 CCCCCCC(=O)OCC12CCC(=C(C)C)C1C(CC3(C(O3)CCC(=CC2OC(=O)C4=CN=CC=C4)C)C)OC(=O)C5=CN=CC=C5 7.483 TeroMol:(TKC121623) 8388608 659.370 848 14.141 731135796723094369 731118028611034762 11344 +1 1 0.350 0.350 -175.982 1.000 1.000 155.815 C22H37NO2 [M + H]+ C22H38NO2+ LGEQQWMQCRIYKG InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25) Anandamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO 5.400 124586195;124586196;102602081;53394057;53394404;87622240;87304147;5281969;5353408;154481757;129661216;129847455;129848753;137699489;136212607;92266980;25141437;90885917;153694819;11068072;2185;91385809;122196579;44256596;44421510;24762159 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0004080 HMDB0247676);BloodExposome:(5281969 2185);LIPIDMAPS:(LMFA08040001 LMFA08040044 LMFA08040056);SUPERNATURAL:(SN0204609);MESH:(5281969);PUBCHEM:(124586195 124586196 102602081 53394057 53394404 87622240 87304147 5281969 5353408 154481757 129661216 129847455 129848753 137699489 136212607 92266980 25141437 90885917 153694819 11068072 2185 91385809 122196579 44256596 44421510 24762159);COCONUT:(CNP0226272);NORMAN:(NS00015003);METACYC:(CPD-7598);CHEBI:(2700 178530 107655);KEGG:(C11695);DSSTox:(DTXSID00693996 DTXSID301017453);LOTUS:(Q27185978 Q410228);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139912808814 348.290 848 14.141 731135625889091599 731118028728475282 11346 +1 1 0.303 0.331 -164.378 1.000 1.000 200.504 C24H41NO [M + H]+ C24H42NO+ UFBCBSNKWKPSRJ InChI=1S/C24H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)25-23-6-4-2/h9-10,12-13,15-16,18-19H,3-8,11,14,17,20-23H2,1-2H3,(H,25,26) N-butyl arachidonoyl amine CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC 7.300 5283396 CHEBI:(187578);LIPIDMAPS:(LMFA08020011);PUBCHEM:(5283396);PUBMED:(null) 2147483746 360.326 849 14.143 731135620356804557 731118028770418326 11348 +1 1 0.023 0.023 -426.942 1.000 1.000 49.004 C26H35NO4 [M + H]+ C26H36NO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 426.265 849 14.144 731135626488877093 731118028808167066 11349 +1 1 0.079 0.079 -366.282 1.000 0.999 27.377 C26H35NO4 [M + Na]+ C26H35NNaO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 448.246 849 14.146 731135623422840831 731118028879470238 11350 +1 1 0.029 0.029 -395.291 1.000 1.000 110.398 C26H39NO4 [M + H]+ C26H40NO4+ JCZZVHJOSFEULF InChI=1S/C26H39NO4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21-15-16-23(31-26(21)30-5)22-17-24(28)27-25(22)29/h9,11,13,15,22-23,26H,6-8,10,12,14,16-17H2,1-5H3,(H,27,28,29) Hippolide B CC(=CCCC(=CCCC(=CCCC1=CCC(OC1OC)C2CC(=O)NC2=O)C)C)C 5.100 53262773;75995947 COCONUT:(CNP0083756);TeroMol:(TKC156939 TKC045965);CHEBI:(67733);SUPERNATURAL:(SN0162148);PUBCHEM:(53262773 75995947);LOTUS:(Q27136207);PUBMED:(null) 279969890 430.296 849 14.150 731135665969860776 731118028921413282 11352 +1 1 -Infinity -Infinity -367.405 0.999 0.842 35.816 C33H65N5O7 [M + H]+ C33H66N5O7+ LWDHQEQXAIINCU InChI=1S/C33H65N5O7/c1-3-5-7-9-11-13-15-34(16-14-12-10-8-6-4-2)25-30(39)26-35-17-19-36(27-31(40)41)21-23-38(29-33(44)45)24-22-37(20-18-35)28-32(42)43/h30,39H,3-29H2,1-2H3,(H,40,41)(H,42,43)(H,44,45) 10-[2-Hydroxy-3-(dioctylamino)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid CCCCCCCCN(CCCCCCCC)CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O -1.700 101118865;10952376 PUBCHEM:(101118865 10952376) 2 644.495 849 14.154 731135624827932679 731118028959162022 11353 +1 1 0.005 0.005 -415.135 1.000 1.000 142.036 C27H39NO4S [M + H]+ C27H40NO4S+ IAYMOFFFUJRSKL InChI=1S/C27H39NO4S/c1-5-9-12-21-15-16-25-24(19-21)28(32-33(29,30)17-8-4)27-23(14-11-7-3)18-22(13-10-6-2)20-26(27)31-25/h15-16,18-20H,5-14,17H2,1-4H3 (1,3,8-Tributylphenoxazin-10-yl) propane-1-sulfonate CCCCC1=CC2=C(C=C1)OC3=CC(=CC(=C3N2OS(=O)(=O)CCC)CCCC)CCCC 9.400 19806248 PUBCHEM:(19806248) 2 474.268 849 14.158 731135646772531334 731118029001105066 11354 +1 3 0.154 0.154 -363.988 0.050 0.134 45.424 C23H34N2O3 [M + H]+ C23H35N2O3+ JGUGSBXQJIUCRI InChI=1S/C23H34N2O3/c1-2-9-25-10-5-19-15-23(26)24-21-14-18(17-6-11-27-12-7-17)3-4-22(21)28-13-8-20(19)16-25/h3-4,14,17,19-20H,2,5-13,15-16H2,1H3,(H,24,26) (5R,10S)-16-(oxan-4-yl)-7-propyl-2-oxa-7,13-diazatricyclo[12.4.0.05,10]octadeca-1(14),15,17-trien-12-one CCCN1CCC2CC(=O)NC3=C(C=CC(=C3)C4CCOCC4)OCCC2C1 3.100 137954640 SUPERNATURAL:(SN0165103);PUBCHEM:(137954640) 1048578 387.263 850 14.163 731135634244145222 731118029038853806 11355 +1 1 0.051 0.051 -760.119 1.000 0.999 70.668 C48H66N2O6 [M + H]+ C48H67N2O6+ HFPBEQMRUWFEHN InChI=1S/C48H66N2O6/c1-26(17-36(52)43-48(7,56-43)34-14-10-13-32(34)28-11-9-12-30(49)20-28)40-35-15-16-39-45(4)22-33(29-18-27(25-50-8)19-31(51)21-29)42(55)44(2,3)41(45)38(54)24-47(39,6)46(35,5)23-37(40)53/h9,11-12,18-21,26,32-34,36,38-39,41,43,50-52,54H,10,13-17,22-25,49H2,1-8H3 1-(4-{3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl}-4-hydroxybutan-2-yl)-5-hydroxy-8-{3-hydroxy-5-[(methylamino)methyl]phenyl}-3a,3b,6,6,9a-pentamethyl-2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H-cyclopenta[a]phenanthrene-2,7-dione CC(CC(C1C(O1)(C)C2CCCC2C3=CC(=CC=C3)N)O)C4=C5CCC6C7(CC(C(=O)C(C7C(CC6(C5(CC4=O)C)C)O)(C)C)C8=CC(=CC(=C8)CNC)O)C 6.600 162832031;162832032;162832033 COCONUT:(CNP0094333);TeroMol:(TKC159010 TKC159009);SUPERNATURAL:(SN0124277);PUBCHEM:(162832031 162832032 162832033) 11534338 767.500 850 14.163 731135636286771279 731118029080796850 11356 +1 2 0.107 0.107 -132.803 0.280 0.008 45.464 C23H38O4 [M + K]+ C23H38KO4+ PQWUWMSVOYKFNP InChI=1S/C23H38O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-23(26)27-17-22(25)16-24/h9,11,13,15,22,24-25H,6-8,10,12,14,16-17H2,1-5H3 mono-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl)glycerol CC(=CCCC(=CCCC(=CCCC(=CC(=O)OCC(CO)O)C)C)C)C 5.800 21588870;21608269;14480116;148956116;73800981 PUBCHEM:(21588870 21608269 14480116 148956116 73800981) 2 417.240 850 14.164 731135670449377461 731118029168877242 11358 +1 1 0.025 0.032 -491.582 1.000 1.000 166.259 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 850 14.164 731135640317497434 731118029215014590 11359 +1 1 0.223 0.223 -446.132 1.000 0.999 235.137 C38H55N3O4 [M + H]+ C38H56N3O4+ QTTCTKVMQOZXHW InChI=1S/C38H55N3O4/c1-23(2)31-27(43)19-38(22-42)18-17-36(9)25(32(31)38)11-12-29-35(8)15-13-24(34(6,7)28(35)14-16-37(29,36)10)26-20-41(40-39-26)21-30(44)45-33(3,4)5/h13,20,22-23,25,28-29H,11-12,14-19,21H2,1-10H3 tert-butyl 2-[4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]triazol-1-yl]acetate CC(C)C1=C2C3CCC4C(C3(CCC2(CC1=O)C=O)C)(CCC5C4(CC=C(C5(C)C)C6=CN(N=N6)CC(=O)OC(C)(C)C)C)C 7.100 126536506 PUBCHEM:(126536506) 2 618.428 850 14.165 731135653605052572 731118029265346242 11360 +1 1 0.602 0.602 -179.752 1.000 1.000 97.560 C38H46N2O6 [M + H]+ C38H47N2O6+ OMGQCNNMUOGPBW InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2 3-[2-(2H-1,3-benzodioxol-5-yl)-4-[6-(2H-1,3-benzodioxol-5-yl)hex-5-en-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7 7.000 75179134;162865168;162865169;46228146 COCONUT:(CNP0128542);SUPERNATURAL:(SN0269352);PUBCHEM:(75179134 162865168 162865169 46228146);LOTUS:(Q105194329);PUBMED:(null) 271581250 627.344 850 14.166 731135717220061507 731118029307289286 11361 +1 1 0.024 0.024 -445.859 1.000 1.000 146.481 C26H40N2O3 [M + H]+ C26H41N2O3+ SMZKBAODSMESBE InChI=1S/C26H40N2O3/c1-2-3-6-12-23(29)17-15-21-16-18-25(30)24(21)13-7-4-5-8-14-26(31)28-20-22-11-9-10-19-27-22/h9-11,15,17,19,21,23-24,29H,2-8,12-14,16,18,20H2,1H3,(H,28,31) 7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl]-N-[(pyridin-2-yl)methyl]heptanamide CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCC2=CC=CC=N2)O 4.400 162940549;71964322;3553799;11870689 COCONUT:(CNP0210801);SUPERNATURAL:(SN0349964);PUBCHEM:(162940549 71964322 3553799 11870689) 3145730 429.312 851 14.175 731135693887148267 731118029349232330 11362 +1 1 0.044 0.048 -389.232 0.996 0.002 36.856 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 513.346 851 14.175 731135641202495590 731118029386981070 11363 +1 1 0.039 0.039 -364.028 1.000 1.000 141.258 C36H44N2O4 [M + H]+ C36H45N2O4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 569.338 851 14.175 731135686219960511 731118029424729810 11364 +1 1 0.399 0.399 -125.720 1.000 1.000 194.240 C23H28FN3O5 [M + K]+ C23H28FKN3O5+ HNWRJDIPMQTMIH InChI=1S/C23H28FN3O5/c1-31-22-19-16(21(28)17(23(29)30)13-27(19)14-4-5-14)10-18(24)20(22)26-8-9-32-15(12-26)11-25-6-2-3-7-25/h10,13-15H,2-9,11-12H2,1H3,(H,29,30) 1-Cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]quinoline-3-carboxylic acid COC1=C2C(=CC(=C1N3CCOC(C3)CN4CCCC4)F)C(=O)C(=CN2C5CC5)C(=O)O 0.700 139765652 PUBCHEM:(139765652) 2 484.163 851 14.175 731135760605942360 731118029462478550 11365 +1 1 0.048 0.048 -261.226 1.000 1.000 137.539 C26H38N2O3 [M + H]+ C26H39N2O3+ CFBVLZZHUYBMFZ InChI=1S/C26H38N2O3/c1-20(29)28-17-23(19-31-24-10-6-3-7-11-24)25(18-28)22-12-14-27(15-13-22)26(30)16-21-8-4-2-5-9-21/h3,6-7,10-11,21-23,25H,2,4-5,8-9,12-19H2,1H3 1-[4-[(3S,4S)-1-acetyl-4-(phenoxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-cyclohexylethanone CC(=O)N1CC(C(C1)C2CCN(CC2)C(=O)CC3CCCCC3)COC4=CC=CC=C4 4.600 132439073 PUBCHEM:(132439073) 2 427.296 851 14.175 731135731119985045 731118029504421594 11366 +1 1 0.061 0.026 -300.451 1.000 1.000 122.964 C21H37NO2 [M + H]+ C21H38NO2+ HJZRCHUQQYFKIM InChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-19-20(2)17-18-22/h17H,3-16,19H2,1-2H3 Type III cyanolipid 16:0 ester CCCCCCCCCCCCCCCC(=O)OCC(=CC#N)C 8.100 131841359 CHEBI:(187592);LIPIDMAPS:(LMFA07030013);PUBCHEM:(131841359) 2147483682 336.290 851 14.177 731135688975618250 731118029596696286 11367 +1 1 0.432 0.587 -88.980 1.000 0.999 105.625 C45H76O10 [M + Na]+ C45H76NaO10+ DRLQFBRXASRGDP InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-37H2,1-2H3 1-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC 10.700 74381411;134727754;52922102;91820296;90658611;46905223;49838042;138146655;24990974 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0110822);METACYC:(CPD-8166);PLANTCYC:(CPD-8166);LIPIDMAPS:(LMGL05010024);SUPERNATURAL:(SN0073473);PUBCHEM:(74381411 134727754 52922102 91820296 90658611 46905223 49838042 138146655 24990974);LOTUS:(Q104987489);PUBCHEMANNOTATIONDRUG:(null) 2469529602 799.534 851 14.178 731135652548087954 731118029747691238 11369 +1 1 0.018 0.018 -278.827 0.997 0.818 27.803 C26H37N3O3 [M + H]+ C26H38N3O3+ WSFXYMHGDWEBPC InChI=1S/C26H37N3O3/c1-3-19-31-24-9-11-25(12-10-24)32-21-26(30)27-13-4-5-14-28-15-17-29(18-16-28)23-8-6-7-22(2)20-23/h6-12,20H,3-5,13-19,21H2,1-2H3,(H,27,30) N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(4-propoxyphenoxy)acetamide CCCOC1=CC=C(C=C1)OCC(=O)NCCCCN2CCN(CC2)C3=CC=CC(=C3)C 4.800 34246544 PUBCHEM:(34246544) 2 440.291 851 14.178 731135692561748181 731118029839965934 11371 +1 2 0.015 0.015 -188.495 0.127 0.127 1.110 C17H31N7OS [M + K]+ C17H31KN7OS+ IZMZXEUGBSSKQW InChI=1S/C17H31N7OS/c1-6-14-20-17(26-21-14)24-9-7-23(8-10-24)16(18-11-13(2)3)19-12-15(25)22(4)5/h13H,6-12H2,1-5H3,(H,18,19) 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide CCC1=NSC(=N1)N2CCN(CC2)C(=NCC(=O)N(C)C)NCC(C)C 2.300 110044169 PUBCHEM:(110044169) 2 420.194 851 14.178 731135694843449594 731118029877714674 11372 +1 1 0.053 0.053 -560.648 1.000 0.997 85.302 C34H53N3O2 [M + H]+ C34H54N3O2+ ZMRJAQKGUWTMIF InChI=1S/C34H53N3O2/c1-24(2)9-6-10-25(3)29-13-14-30-28-12-11-26-23-27(39-32(38)37(21-7-19-35)22-8-20-36)15-17-33(26,4)31(28)16-18-34(29,30)5/h11,24-25,27-31H,6-10,12-18,21-23H2,1-5H3 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl N,N-bis(2-cyanoethyl)carbamate CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)N(CCC#N)CCC#N)C)C 8.500 124768949;124916718;124916721;124916724;99566099;99566100;99566101;99566102;11868629;11868630;11868631;11868632;2753330 COCONUT:(CNP0046957);PUBCHEM:(124768949 124916718 124916721 124916724 99566099 99566100 99566101 99566102 11868629 11868630 11868631 11868632 2753330) 2097154 536.422 851 14.178 731135796903449452 731118029915463414 11373 +1 1 0.127 0.127 -248.101 1.000 1.000 142.728 C35H46O8 [M + H]+ C35H47O8+ AVKGKZXBGODXFL InChI=1S/C35H46O8/c1-7-9-10-11-12-13-14-15-16-27(37)42-31-22(4)19-34-23(5)17-26-28(33(26,6)43-32(40)21(3)8-2)25(30(34)39)18-24(20-36)29(38)35(31,34)41/h8,11-16,18-19,23,25-26,28-29,31,36,38,41H,7,9-10,17,20H2,1-6H3 5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-11-[(2-methylbut-2-enoyl)oxy]-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl undeca-2,4,6-trienoate CCCCC=CC=CC=CC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)OC(=O)C(=CC)C)CC3C)CO)O)O)C 4.400 162983747;162983748 COCONUT:(CNP0256147);SUPERNATURAL:(SN0016420);PUBCHEM:(162983747 162983748) 3145730 595.327 851 14.179 731135716913877304 731118029957406458 11374 +1 1 0.123 0.123 -338.187 1.000 0.999 118.394 C37H53NO8 [M + H]+ C37H54NO8+ YZBLFMPOMVTDJY InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3 21',24'-dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-(4-methylpent-2-en-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C 4.300 154809622;154825546;86287400;124518878;144075682;157410989;9571036;9604461;9832912;53314971;163325195;163332462;76959154;129606000;129606001;129606002;129606003;134814437;23558728;137701808;137946897;14235095;102241683;125183518;125183519;125418996;125418999;125419000;125419001;6436009;145875203;16760141;91506576;91885488;91982112;143364318;89303230;153640463;142370128;131954608;158164727;139031013;139032988;140429883;59649240;59870765;59871900;64930;91225373;91404637;121595926;121605796;72728820;71312368;44134376;73952297;138107101 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242623);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(9604461 9571036 6436009 86287400 91506576 16760141 131954608 91885488 23558728 9832912 71312368 137701808 72728820);SUPERNATURAL:(SN0464118);MESH:(6436009 9571036 9604461 9832912 16760141 44134376 71312368 72728820 86287400 121595926 131954608 137701808 139031013 154809622);PUBCHEM:(154809622 154825546 86287400 124518878 144075682 157410989 9571036 9604461 9832912 53314971 163325195 163332462 76959154 129606000 129606001 129606002 129606003 134814437 23558728 137701808 137946897 14235095 102241683 125183518 125183519 125418996 125418999 125419000 125419001 6436009 145875203 16760141 91506576 91885488 91982112 143364318 89303230 153640463 142370128 131954608 158164727 139031013 139032988 140429883 59649240 59870765 59871900 64930 91225373 91404637 121595926 121605796 72728820 71312368 44134376 73952297 138107101);GNPS:(CCMSLIB00001058655 CCMSLIB00001059019 CCMSLIB00001058659 CCMSLIB00001058890 CCMSLIB00001058653);COCONUT:(CNP0348074);NORMAN:(NS00000170 NS00073750);CHEBI:(183811);DSSTox:(DTXSID00861219 DTXSID00923088 DTXSID5037577);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 137698218094 640.385 851 14.179 731135742528492024 731118030041292546 11376 +1 1 0.347 0.347 -283.765 1.000 0.500 135.394 C35H49NO8 [M + H]+ C35H50NO8+ VWNUJDDJQVXJMO InChI=1S/C35H49NO8/c1-8-22(4)31-24(6)29(36-40-7)18-34(44-31)17-27-16-26(43-34)13-12-21(3)14-20(2)10-9-11-25-19-41-32-30(37)23(5)15-28(33(38)42-27)35(25,32)39/h8-12,15,20,24,26-28,30-32,37,39H,13-14,16-19H2,1-7H3 (1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one CC=C(C)C1C(C(=NOC)CC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)C 3.500 9986219;85083664;145711548;139032937 PUBCHEM:(9986219 85083664 145711548 139032937) 2 612.354 851 14.179 731135860396824047 731118029999349502 11375 +1 1 0.032 0.032 -68.001 1.000 0.226 178.282 C40H56O4 [M + H]+ C40H57O4+ YNNRPBRNWWIQPQ InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3 2-(17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C 9.400 14251665;14251667;101526841;101682548;101682549;101736853;162861645;162861646;162861647;162861648;90882903;71587355;71587356;12112747;72728991 COCONUT:(CNP0124759);HMDB:(HMDB0303064);TeroMol:(TKC082989 TKC046918 TKC082995 TKC163759 TKC082990 TKC137447 TKC149173 TKC099701 TKC149174);BloodExposome:(12112747);CHEBI:(35334);LIPIDMAPS:(LMPR01070301 LMPR01070730 LMPR01070731);SUPERNATURAL:(SN0455269);FooDB:(FDB007578);PUBCHEM:(14251665 14251667 101526841 101682548 101682549 101736853 162861645 162861646 162861647 162861648 90882903 71587355 71587356 12112747 72728991);DSSTox:(DTXSID001317832);LOTUS:(Q27231391 Q105351042 Q27282716 Q105351037 Q105351040 Q105351038 Q105351039 Q110158403 Q27116461);PUBMED:(null) 140407472234 601.423 851 14.179 731135760538833487 731118030125178634 11378 +1 1 0.895 0.949 -40.398 1.000 1.000 166.178 C17H31NO [M + H]+ C17H32NO+ YFVXJVUOUCABDU InChI=1S/C17H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16(2)3/h11-14,16H,4-10,15H2,1-3H3,(H,18,19) Trideca-2E,4E-Dienoic Acid Isobutylamide CCCCCCCCC=CC=CC(=O)NCC(C)C 6.000 85386014;11065358 COCONUT:(CNP0317580);SUPERNATURAL:(SN0449275);PUBCHEM:(85386014 11065358);LOTUS:(Q105347834) 271581186 266.248 851 14.182 731135718407049570 731118030209064722 11380 +1 1 0.032 0.032 -702.316 1.000 0.972 176.766 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.418 851 14.182 731135709301215521 731118030456528666 11382 +1 1 0.040 0.040 -803.876 1.000 1.000 65.981 C47H66N2O6 [M + H]+ C47H67N2O6+ POIHZRRKGWTCRY InChI=1S/C47H66N2O6/c1-33(14-10-18-34-16-6-4-7-17-34)15-12-27-45-38(50)22-28-43(3)36-19-11-20-37(36)48-49-46(40(43)45)32-42(2,47(45,53)29-21-35-30-39(51)54-31-35)23-13-26-44(41(52)55-46)24-8-5-9-25-44/h4,6-7,16-17,30,33,36-38,40,48-50,53H,5,8-12,14-15,18-22,24-29,31-32H2,1-3H3 12',14'-dihydroxy-9',15'-dimethyl-13'-(4-methyl-7-phenylheptyl)-14'-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-21'-oxa-2',3'-diazaspiro[cyclohexane-1,19'-pentacyclo[11.8.1.1¹,¹⁵.0⁴,⁸.0⁹,²²]tricosan]-16'-yn-20'-one CC(CCCC1=CC=CC=C1)CCCC23C(CCC4(C2C5(CC(C3(CCC6=CC(=O)OC6)O)(C#CCC7(CCCCC7)C(=O)O5)C)NNC8C4CCC8)C)O 9.000 163031294;163031295;163031296 COCONUT:(CNP0309962);TeroMol:(TKC191334 TKC191333);SUPERNATURAL:(SN0290856);PUBCHEM:(163031294 163031295 163031296) 11534338 755.500 851 14.183 731135719006835047 731118030506860318 11384 +1 1 0.119 0.119 -603.673 1.000 1.000 215.845 C43H81NO10 [M + Na]+ C43H81NNaO10+ YGHZUFAKQVBOFS InChI=1S/C43H81NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h26,29,34-41,43,45-51H,3-25,27-28,30-32H2,1-2H3,(H,44,52) Termitomycesphin B CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC(C(=C)CCCCCCCCC)O)O)O 10.300 162930055;162930056;162930057;139584286;10101719 COCONUT:(CNP0199918);LIPIDMAPS:(LMSP05010097);SUPERNATURAL:(SN0449634);MESH:(10101719);PUBCHEM:(162930055 162930056 162930057 139584286 10101719);LOTUS:(Q110187891 Q77310105);PUBMED:(null) 2419064902 794.578 851 14.183 731135856366097690 731118030712381218 11385 +1 1 0.951 0.951 -53.932 1.000 1.000 185.228 C24H31NO3 [M + H]+ C24H32NO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 382.238 851 14.183 731135856902968675 731118030796267302 11386 +1 1 0.134 0.134 -243.770 1.000 1.000 89.673 C27H46N2O2 [M + H]+ C27H47N2O2+ DOHHGVJSLSWKPT InChI=1S/C27H46N2O2/c1-3-5-16-20-27(31)29(23-6-4-2)24-18-15-13-11-9-7-8-10-12-14-17-19-26(30)28-25-21-22-25/h7,9-10,12-13,15,25H,3-6,8,11,14,16-24H2,1-2H3,(H,28,30) (5Z,8Z,11Z)-14-[butyl(hexanoyl)amino]-N-cyclopropyltetradeca-5,8,11-trienamide CCCCCC(=O)N(CCCC)CCC=CCC=CCC=CCCCC(=O)NC1CC1 6.200 147398604 PUBCHEM:(147398604) 2 431.364 851 14.185 731135721720549746 731118030917902126 11388 +1 1 0.998 0.998 -19.113 1.000 1.000 149.785 C25H33NO3 [M + H]+ C25H34NO3+ AVGVCMDFODSDCK InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2 Piperchabamide C C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.500 75029816;44454018 COCONUT:(CNP0122229);CHEBI:(181526);SUPERNATURAL:(SN0016322);PUBCHEM:(75029816 44454018);LOTUS:(Q104919488 Q104919487);GNPS:(CCMSLIB00000847003);PUBMED:(null) 271585378 396.254 851 14.187 731135857213347193 731118031001788214 11391 +1 1 0.679 0.679 -203.669 1.000 1.000 199.863 C23H37NO2 [M + H]+ C23H38NO2+ LZHCSJBKBARIFQ InChI=1S/C23H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-21-20-22(21)25/h6-7,9-10,12-13,15-16,21-22,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26) Cyclopropanolamide, 13a CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1CC1O 5.600 42617983;42617984;42617989;42617990 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(42617983 42617984 42617989 42617990);PUBMED:(null) 16777282 360.290 851 14.191 731135713315164460 731118031094062910 11393 +1 1 0.065 0.065 -508.327 1.000 0.988 81.376 C42H48N2O8 [M + H]+ C42H49N2O8+ XYLLMSKVINZCIA InChI=1S/C42H48N2O8/c1-51-39-21-26(8-16-37(39)48)7-14-35(46)34(36(47)15-9-27-20-38(49)42(50)40(22-27)52-33-5-3-2-4-6-33)19-28-17-18-43-41(23-28)44-31-12-10-30-25-32(45)13-11-29(30)24-31/h8,10-13,16-17,20-25,33-35,43-46,48-50H,2-7,9,14-15,18-19H2,1H3 COC1=C(C=CC(=C1)CCC(C(CC2=CCNC(=C2)NC3=CC4=C(C=C3)C=C(C=C4)O)C(=O)CCC5=CC(=C(C(=C5)OC6CCCCC6)O)O)O)O 7.600 163177736;163177737 COCONUT:(CNP0475233);SUPERNATURAL:(SN0443448);PUBCHEM:(163177736 163177737) 3145730 709.349 851 14.191 731135730813800841 731118031136005954 11394 +1 1 0.210 0.284 -224.301 1.000 1.000 136.999 C24H34O3 [M + H]+ C24H35O3+ FIFCOJHNNZMPQU InChI=1S/C24H34O3/c1-14-12-18-20-7-6-19(15(2)25)23(20,4)11-9-21(18)24(5)10-8-17(13-22(14)24)27-16(3)26/h6,17-18,20-21H,7-13H2,1-5H3 6-Methyl-20-oxopregna-5,16-dien-3-yl acetate CC1=C2CC(CCC2(C3CCC4(C(C3C1)CC=C4C(=O)C)C)C)OC(=O)C 4.400 124923614;124923615;124923616;124923617;134688022;21116479;99567781;89398 NORMAN:(NS00051284);PUBCHEM:(124923614 124923615 124923616 124923617 134688022 21116479 99567781 89398);DSSTox:(DTXSID20943122) 137439215618 371.259 851 14.191 731135757602820661 731118031190531910 11395 +1 1 0.941 0.941 -131.464 1.000 1.000 100.081 C23H33NO3 [M + H]+ C23H34NO3+ DBXHHZYPPITMCW InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25) 12-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)dodeca-2,11-dienamide CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.267 85390999;11079216 COCONUT:(CNP0197636);SUPERNATURAL:(SN0061648);PUBCHEM:(85390999 11079216);LOTUS:(Q104975016 Q104975017) 271581186 372.254 852 14.192 731135695686504708 731118031232474954 11396 +1 1 0.151 0.151 -455.033 1.000 0.994 106.349 C39H52O7 [M + H]+ C39H53O7+ QVTUTMZLEQYKNU InChI=1S/C39H52O7/c1-26-12-8-10-14-29(26)33(40)42-23-22-38(25-43-34(41)30-15-11-9-13-27(30)2)20-21-39(46-38)28(3)16-17-31-36(6)24-44-35(4,5)45-32(36)18-19-37(31,39)7/h8-15,28,31-32H,16-25H2,1-7H3 {3,3,6a,8,10b-pentamethyl-5'-[2-(2-methylbenzoyloxy)ethyl]-decahydro-1H-spiro[naphtho[2,1-d][1,3]dioxine-7,2'-oxolan]-5'-yl}methyl 2-methylbenzoate CC1CCC2C(C13CCC(O3)(CCOC(=O)C4=CC=CC=C4C)COC(=O)C5=CC=CC=C5C)(CCC6C2(COC(O6)(C)C)C)C 8.300 95372324;95372326;163024998;163024999;16403186;44662674;98455254;98455256;3788349 COCONUT:(CNP0302398);SUPERNATURAL:(SN0316531);PUBCHEM:(95372324 95372326 163024998 163024999 16403186 44662674 98455254 98455256 3788349) 3145730 633.379 852 14.192 731135734504788418 731118031287000910 11397 +1 1 0.732 0.732 -89.094 1.000 1.000 146.952 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 852 14.193 731135867048990285 731118031375081302 11399 +1 1 0.044 0.044 -331.100 1.000 0.144 103.484 C20H34N4O2 [M + Na]+ C20H34N4NaO2+ STJRCWDUEGRVAX InChI=1S/C20H34N4O2/c1-16(2)24-15-18(13-21-24)20(25)23(11-12-26-3)14-17-7-6-10-22-9-5-4-8-19(17)22/h13,15-17,19H,4-12,14H2,1-3H3 N-(2-methoxyethyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide CC(C)N1C=C(C=N1)C(=O)N(CCOC)CC2CCCN3C2CCCC3 1.900 137218743;125428031;125462616;125462617;125462618 COCONUT:(CNP0411333);SUPERNATURAL:(SN0354795);PUBCHEM:(137218743 125428031 125462616 125462617 125462618) 3145730 385.257 852 14.195 731135768998744753 731118031496716130 11402 +1 1 0.939 0.939 -178.230 1.000 1.000 44.132 C23H33NO3 [M + Na]+ C23H33NNaO3+ DBXHHZYPPITMCW InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25) 12-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)dodeca-2,11-dienamide CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.267 85390999;11079216 COCONUT:(CNP0197636);SUPERNATURAL:(SN0061648);PUBCHEM:(85390999 11079216);LOTUS:(Q104975016 Q104975017) 271581186 394.236 852 14.195 731135870505096864 731118031454773086 11401 +1 1 0.026 0.026 -534.678 1.000 0.000 100.644 C35H44N2O4 [M + H]+ C35H45N2O4+ MNMKWXKMBABJBV InChI=1S/C35H44N2O4/c1-2-3-11-27-25-14-13-24-23-15-17-35(31(24)30(25)33(38)40-27)28(12-7-10-21-8-5-4-6-9-21)41-34(39)32(35)26(23)19-22-16-18-37-29(36)20-22/h11-12,16,20-21,23-24,31,37H,2-10,13-15,17-19,36H2,1H3 CCCC=C1C2=C(C3C(CC2)C4CCC35C(=CCCC6CCCCC6)OC(=O)C5=C4CC7=CCNC(=C7)N)C(=O)O1 6.900 163148678;163148679 COCONUT:(CNP0457007);SUPERNATURAL:(SN0230346);PUBCHEM:(163148678 163148679) 3145730 557.338 852 14.195 731135769422369469 731118031538659174 11403 +1 1 0.585 0.585 -199.868 1.000 1.000 225.895 C26H35NO3 [M + H]+ C26H36NO3+ QRGULCNSMAIZJE InChI=1S/C26H35NO3/c1-21(2)15-17-23(27)24(28)14-12-10-8-6-4-3-5-7-9-11-13-22-16-18-25-26(19-22)30-20-29-25/h8,10-14,16,18-19,21,27H,3-7,9,15,17,20H2,1-2H3 18-(1,3-Benzodioxol-5-yl)-5-imino-2-methyloctadeca-7,9,17-trien-6-one CC(C)CCC(=N)C(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 123737544 PUBCHEM:(123737544) 2 410.270 852 14.196 731135793443148621 731118031614156654 11405 +1 1 0.311 0.611 -291.694 1.000 0.998 81.233 C26H27NO4 [M + H]+ C26H28NO4+ WVYDHECISOYMRV InChI=1S/C26H27NO4/c1-19(28)27(17-20-8-4-3-5-9-20)15-14-22(23-10-6-7-11-24(23)29-2)21-12-13-25-26(16-21)31-18-30-25/h3-13,16,22H,14-15,17-18H2,1-2H3 N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-benzylacetamide CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC=CC=C4 4.800 3137713;1162974;1162975 COCONUT:(CNP0200698);SUPERNATURAL:(SN0421462);PUBCHEM:(3137713 1162974 1162975) 3145730 418.202 852 14.200 731135791664763703 731118031689654134 11407 +1 1 0.018 0.018 -267.441 1.000 1.000 97.363 C26H35NO5 [M + H]+ C26H36NO5+ HMMXYAZVOIEPCI InChI=1S/C26H35NO5/c1-6-17(12-18-9-15(3)24(30)16(4)10-18)7-8-21(29)22-14(2)11-19-23(20(22)13-28)26(32)27(5)25(19)31/h9-10,12,19-21,23,28-30H,6-8,11,13H2,1-5H3 (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione CCC(=CC1=CC(=C(C(=C1)C)O)C)CCC(C2=C(CC3C(C2CO)C(=O)N(C3=O)C)C)O 2.500 23805389 PUBCHEM:(23805389) 2 442.259 852 14.206 731135733284245932 731118031865814906 11408 +1 1 0.003 0.003 -460.515 0.999 0.929 24.136 C41H62N2O4 [M + H]+ C41H63N2O4+ QLMNYYGXDSNOCE InChI=1S/C41H62N2O4/c1-14-15-16-17-18-33(42-34(44)21-19-27-23-29(38(2,3)4)36(46)30(24-27)39(5,6)7)43-35(45)22-20-28-25-31(40(8,9)10)37(47)32(26-28)41(11,12)13/h19-26,33,46-47H,14-18H2,1-13H3,(H,42,44)(H,43,45) 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoylamino]heptyl]prop-2-enamide CCCCCCC(NC(=O)C=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)NC(=O)C=CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C 12.000 54234378 PUBCHEM:(54234378) 2 647.479 853 14.209 731135793334096706 731118031903563646 11409 +1 1 0.079 0.079 -342.142 0.912 0.015 10.533 C45H69NO9 [M + Na]+ C45H69NNaO9+ RUUKFYLJBKWYFI InChI=1S/C45H69NO9/c1-27-11-9-13-35-42(23-28(2)30(4)26-46-35)18-14-31(39(48)54-40(5,6)7)22-34(42)37-38-36(47)29(3)24-44(52-37,53-38)25-33-12-10-16-43(50-33)19-20-45(55-43)41(8,49)17-15-32(21-27)51-45/h22,28-30,32-34,36-38,47,49H,1,9-21,23-26H2,2-8H3 CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC7(O6)CCC8(O7)C(CCC(O8)CC(=C)CCCC3=NCC1C)(C)O)C)O)C(=O)OC(C)(C)C 5.700 11767878 PUBCHEM:(11767878) 2 790.484 853 14.210 731135734534148560 731118032222330758 11411 +1 1 0.183 0.439 -158.029 1.000 1.000 238.800 C39H66O5 [M + H]+ C39H67O5+ JLNOLJTYJZCGLK InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,37,40H,3-4,6,8-10,15-16,21-36H2,1-2H3 Diglyceride CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC 12.300 53478148;135370343;134741399;162822382;76040626 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0084448);HMDB:(HMDB0007306);CHEBI:(89262);SUPERNATURAL:(SN0168685);PUBCHEM:(53478148 135370343 134741399 162822382 76040626);PUBCHEMANNOTATIONDRUG:(null) 53477418 615.499 853 14.210 731135940768077979 731118032142638978 11410 +1 1 0.086 0.086 -356.642 1.000 1.000 87.493 C26H35NO4 [M + H]+ C26H36NO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 426.264 853 14.215 731135738309022169 731118032264273802 11412 +1 1 0.093 0.093 -339.687 1.000 0.969 21.353 C26H35NO4 [M + Na]+ C26H35NNaO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 448.246 853 14.215 731135739433095651 731118032302022542 11413 +1 2 0.008 0.008 -391.945 0.061 0.042 115.798 C39H79N7O8 [M + Na]+ C39H79N7NaO8+ YOQFRFYNBDNNNO InChI=1S/C39H79N7O8/c1-36(2,3)51-32(47)42-22-17-28-44(33(48)52-37(4,5)6)26-13-14-27-45(34(49)53-38(7,8)9)30-19-31-46(35(50)54-39(10,11)12)29-18-25-43(23-15-20-40)24-16-21-41/h13-31,40-41H2,1-12H3,(H,42,47) tert-butyl N-[3-[bis(3-aminopropyl)amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate CC(C)(C)OC(=O)NCCCN(CCCCN(CCCN(CCCN(CCCN)CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 4.200 16109573 PUBCHEM:(16109573) 2 796.585 853 14.216 731135798597948290 731118032343965586 11414 +1 1 0.244 0.262 -196.647 1.000 1.000 110.083 C23H39NO2 [M + H]+ C23H40NO2+ POPPPMLPRVFFPI InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26) N-(2-hydroxyethyl)-2-methylicosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCC(C)C(=O)NCCO 5.900 5283455;49823675;57340294 LIPIDMAPS:(LMFA08040016);PUBCHEM:(5283455 49823675 57340294);PUBMED:(null) 2147483714 362.306 853 14.217 731135794697245528 731118032385908630 11415 +1 1 0.773 0.773 -57.630 1.000 1.000 82.600 C16H33NO [M + H]+ C16H34NO+ FQXSTGKJHBFSIQ InChI=1S/C16H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(2)3/h4-15H2,1-3H3 Dimethyl(tetradecanoyl)azanium CCCCCCCCCCCCCC(=O)N(C)C 5.397 153806721;76388 NORMAN:(NS00028867);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(146190);PUBCHEM:(153806721 76388);DSSTox:(DTXSID8062787);PUBMED:(null) 137506324578 256.264 853 14.219 731135857175598445 731118032423657370 11416 +1 1 0.199 0.199 -208.736 1.000 1.000 190.494 C21H36N2O2 [M + H]+ C21H37N2O2+ JCJYKDNKQWAYJA InChI=1S/C21H36N2O2/c1-3-5-7-9-11-13-15-20(24)22-18-17-19(18)23-21(25)16-14-12-10-8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3,(H,22,24)(H,23,25) N-[2-(non-2-enoylamino)cyclopropyl]non-2-enamide CCCCCCC=CC(=O)NC1CC1NC(=O)C=CCCCCCC 6.000 123162851 PUBCHEM:(123162851) 2 349.285 853 14.220 731135745732940304 731118032465600414 11417 +1 1 0.601 0.601 -129.602 1.000 1.000 105.221 C25H35NO3 [M + H]+ C25H36NO3+ NYVUYIBAOSSJCA InChI=1S/C25H35NO3/c1-21(2)17-18-26-25(27)14-12-10-8-6-4-3-5-7-9-11-13-22-15-16-23-24(19-22)29-20-28-23/h8,10-16,19,21H,3-7,9,17-18,20H2,1-2H3,(H,26,27) Pipwaqarine CC(C)CCNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 157010714 MESH:(157010714);PUBCHEM:(157010714);PUBMED:(null) 70 398.270 853 14.220 731135807095608239 731118032503349154 11418 +1 1 0.087 0.087 -272.874 1.000 0.792 88.273 C36H44O11 [M + H]+ C36H45O11+ IUURWUNWIPYPQP InChI=1S/C36H44O11/c1-9-19(4)31(41)46-29-27(39)36(47-30(40)18(2)3)26-21(34(7)23(15-24(37)43-8)33(29,6)17-35(34,36)42)10-12-32(5)22(26)14-25(38)45-28(32)20-11-13-44-16-20/h11,13-14,16,18-19,23,28-29,42H,9-10,12,15,17H2,1-8H3 CCC(C)C(=O)OC1C(=O)C2(C3=C(CCC4(C3=CC(=O)OC4C5=COC=C5)C)C6(C2(CC1(C6CC(=O)OC)C)O)C)OC(=O)C(C)C 3.600 163109868;163109869 COCONUT:(CNP0430099);SUPERNATURAL:(SN0155873);PUBCHEM:(163109868 163109869) 3145730 653.298 853 14.220 731135766578631320 731118032541097894 11419 +1 1 0.201 0.201 -327.006 0.999 0.945 51.953 C34H40O10 [M + H]+ C34H41O10+ OVVVEOZMTNSRTB InChI=1S/C34H40O10/c1-9-18(2)30(37)42-29-26(41-20(4)35)14-23(34-27(43-34)15-25(33(29,34)7)21-10-11-40-17-21)13-22-12-19(3)24(16-28(36)39-8)32(5,6)44-31(22)38/h9-14,17,24-27,29H,15-16H2,1-8H3 5-(acetyloxy)-3-(furan-3-yl)-7-{[6-(2-methoxy-2-oxoethyl)-5,7,7-trimethyl-2-oxo-2,3,6,7-tetrahydrooxepin-3-ylidene]methyl}-3a-methyl-1aH,2H,3H,3aH,4H,5H-indeno[3,3a-b]oxiren-4-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1C(C=C(C23C1(C(CC2O3)C4=COC=C4)C)C=C5C=C(C(C(OC5=O)(C)C)CC(=O)OC)C)OC(=O)C 3.500 162864092;162864093 COCONUT:(CNP0127454);TeroMol:(TKC057766);SUPERNATURAL:(SN0276573);PUBCHEM:(162864092 162864093) 11534338 609.271 853 14.223 731135752120865307 731118032591429546 11420 +1 1 0.154 0.154 -312.576 1.000 1.000 62.953 C26H33NO3 [M + H]+ C26H34NO3+ MZNYKIXDEPFZJF InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28) Endiandramide B CC(C)CNC(=O)C1C2CC3C(C4C1C=CC2C34)CCCC5=CC6=C(C=C5)OCO6 5.600 76165993;56658431;54669854 COCONUT:(CNP0099466);CHEBI:(69318);SUPERNATURAL:(SN0239545);PUBCHEM:(76165993 56658431 54669854);LOTUS:(Q110172945 Q27137660);PUBMED:(null) 271581282 408.254 853 14.225 731135773029470959 731118032734035894 11423 +1 1 -Infinity -Infinity -206.077 1.000 1.000 48.068 C14H30FNO2 [M + Na]+ C14H30FNNaO2+ ONHRCAZCMDRYEY InChI=1S/C14H30FNO2/c1-13(2,3)16-10-12(15)11-17-8-7-9-18-14(4,5)6/h12,16H,7-11H2,1-6H3 N-[2-fluoro-3-[3-[(2-methylpropan-2-yl)oxy]propoxy]propyl]-2-methylpropan-2-amine CC(C)(C)NCC(COCCCOC(C)(C)C)F 2.200 138461002 PUBCHEM:(138461002) 2 286.215 854 14.225 731135752812925478 731118032775978938 11424 +1 1 0.334 0.334 -541.539 1.000 1.000 32.929 C25H37NO4 [M + Na]+ C25H37NNaO4+ GIIZNNXWQWCKIB InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O 3.900 9812133;6604001;40466949;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104514;89104515;89104516;89104517;89104518;89104519;89104520;89104521;89104522;89104523;89104531;89104525;89104526;89104527;89104528;89104529;89104530;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552;89104553;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;45040387;10788224;59827440;10938665;5152;164517217 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015073);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6604001 5152);SUPERNATURAL:(SN0106538);HSDB:(89365-50-4);MESH:(5152);PUBCHEM:(9812133 6604001 40466949 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104514 89104515 89104516 89104517 89104518 89104519 89104520 89104521 89104522 89104523 89104531 89104525 89104526 89104527 89104528 89104529 89104530 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552 89104553 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 45040387 10788224 59827440 10938665 5152 164517217);COCONUT:(CNP0338076);NORMAN:(NS00010340);METACYC:(CPD-23557);CHEBI:(64064 64063 64062);KEGG:(C07241);DSSTox:(DTXSID20449038 DTXSID6023571);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563999086 438.262 854 14.226 731135762019422826 731118032813727678 11425 +1 1 0.033 0.033 -586.464 1.000 1.000 70.848 C25H37NO4 [M + H]+ C25H38NO4+ GIIZNNXWQWCKIB InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O 3.900 9812133;6604001;40466949;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104514;89104515;89104516;89104517;89104518;89104519;89104520;89104521;89104522;89104523;89104531;89104525;89104526;89104527;89104528;89104529;89104530;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552;89104553;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;45040387;10788224;59827440;10938665;5152;164517217 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0015073);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6604001 5152);SUPERNATURAL:(SN0106538);HSDB:(89365-50-4);MESH:(5152);PUBCHEM:(9812133 6604001 40466949 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104514 89104515 89104516 89104517 89104518 89104519 89104520 89104521 89104522 89104523 89104531 89104525 89104526 89104527 89104528 89104529 89104530 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552 89104553 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 45040387 10788224 59827440 10938665 5152 164517217);COCONUT:(CNP0338076);NORMAN:(NS00010340);METACYC:(CPD-23557);CHEBI:(64064 64063 64062);KEGG:(C07241);DSSTox:(DTXSID20449038 DTXSID6023571);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563999086 416.280 854 14.226 731135762581459576 731118032851476418 11426 +1 1 0.033 0.033 -545.474 1.000 1.000 14.647 C36H55NO2 [M + H]+ C36H56NO2+ VPDBOARCBRIXRG InChI=1S/C36H55NO2/c1-5-39-21-15-29-11-8-17-33(29)22-27(3)36-19-13-26(2)31(36)23-35(33)25-37-24-34(37)18-14-28(10-9-20-38)30(34)12-6-7-16-32(35,36)4/h27-30,38H,5,8-25H2,1-4H3 3-[5-(2-ethoxyethyl)-2',18',21'-trimethyl-13'-azaspiro[cyclopentane-1,23'-hexacyclo[13.5.3.0¹,¹⁷.0²,¹⁵.0⁷,¹¹.0¹¹,¹³]tricosan]-17'-en-4'-yn-8'-yl]propan-1-ol CCOCCC1CCCC12CC(C34CCC(=C3CC25C4(CC#CCC6C(CCC67CN7C5)CCCO)C)C)C 6.900 163094866;163094867 COCONUT:(CNP0416168);TeroMol:(TKC203921);SUPERNATURAL:(SN0396347);PUBCHEM:(163094866 163094867) 11534338 534.431 854 14.227 731135798279181176 731118032889225158 11427 +1 1 0.061 0.061 -339.383 0.997 0.333 8.206 C40H62N2O4 [M + Na]+ C40H62N2NaO4+ MLAUFAXSJODRDK InChI=1S/C40H62N2O4/c1-37(2,3)29-21-25(22-30(35(29)45)38(4,5)6)13-19-33(43)41-27-15-17-28(18-16-27)42-34(44)20-14-26-23-31(39(7,8)9)36(46)32(24-26)40(10,11)12/h21-24,27-28,45-46H,13-20H2,1-12H3,(H,41,43)(H,42,44) 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]cyclohexyl]propanamide CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NC2CCC(CC2)NC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C 9.900 88460705 PUBCHEM:(88460705) 2 657.461 854 14.227 731135753848918571 731118032981499854 11429 +1 2 0.147 0.147 -713.626 0.490 1.000 52.047 C40H75NO10 [M + K]+ C40H75KNO10+ VLOQJZZWWOLKOM InChI=1S/C40H75NO10/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(30-49-39-36(46)35(45)37(47)40(51-39)50-31-42)41-38(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,24,26,32-37,39-40,42-47H,3-10,12,14-23,25,27-31H2,1-2H3,(H,41,48) 2-hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethoxy)oxan-2-yl]oxy}octadeca-5,12-dien-2-yl)hexadecanamide CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)OCO)O)O)O)C(CC=CCCCCCC=CCCCCC)O)O 9.000 163066796;163066797 COCONUT:(CNP0358314);SUPERNATURAL:(SN0393566);PUBCHEM:(163066796 163066797) 3145730 768.502 854 14.227 731135759305708098 731118033019248594 11430 +1 1 0.730 0.730 -48.187 1.000 1.000 215.028 C17H29NO [M + H]+ C17H30NO+ XNNQAABGMFGBSJ InChI=1S/C17H29NO/c1-2-3-4-5-6-7-8-9-11-14-17(19)18-15-12-10-13-16-18/h8-9,11,14H,2-7,10,12-13,15-16H2,1H3 1-[(E,E)-2,4-Dodecadienoyl]piperidine CCCCCCCC=CC=CC(=O)N1CCCCC1 5.200 11097403 PUBCHEM:(11097403) 2 264.232 854 14.227 731135761302196837 731118033073774550 11431 +1 1 0.117 0.117 -382.594 1.000 0.686 19.323 C26H33NO3 [M + Na]+ C26H33NNaO3+ AODQPEYJWVSBSM InChI=1S/C26H33NO3/c1-3-5-6-7-8-9-20-30-25-17-12-23(13-18-25)21-27-24-15-10-22(11-16-24)14-19-26(28)29-4-2/h10-19,21H,3-9,20H2,1-2H3 CCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC 7.300 5705756;2753465 COCONUT:(CNP0437846);PUBCHEM:(5705756 2753465) 2097154 430.236 854 14.229 731135762367550064 731118033115717594 11432 +1 1 0.002 0.002 -400.497 1.000 0.997 97.503 C41H46N2O7 [M + H]+ C41H47N2O7+ HEHVBTDURJQBCA InChI=1S/C41H46N2O7/c1-28-16-18-29(19-17-28)25-47-31-22-20-30(21-23-31)26-48-38(44)37(15-9-10-24-42-39(45)50-41(2,3)4)43-40(46)49-27-36-34-13-7-5-11-32(34)33-12-6-8-14-35(33)36/h5-8,11-14,16-23,36-37H,9-10,15,24-27H2,1-4H3,(H,42,45)(H,43,46) [4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate CC1=CC=C(C=C1)COC2=CC=C(C=C2)COC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35 8.100 51341788;51341816 PUBCHEM:(51341788 51341816) 2 679.338 854 14.230 731135812355265499 731118033153466334 11433 +1 1 0.013 0.013 -397.869 0.978 0.927 43.722 C40H62N2O4 [M + H]+ C40H63N2O4+ HNFHRKGNZNNZEA InChI=1S/C40H62N2O4/c1-3-5-7-9-11-12-15-20-26-32-38(34-28-22-18-24-30-36-40(45)46)42-41-37(31-25-19-14-10-8-6-4-2)33-27-21-16-13-17-23-29-35-39(43)44/h11-14,17-22,26-27,31,34H,3-10,15-16,23-25,28-30,32-33,35-36H2,1-2H3,(H,43,44)(H,45,46) 9-(1-Carboxynonadeca-4,7,10,13-tetraen-10-yldiazenyl)icosa-5,8,11,14-tetraenoic acid CCCCCC=CCC=CCC(=CCC=CCCCC(=O)O)N=NC(=CCC=CCCCCC)CC=CCC=CCCCC(=O)O 12.000 56981681 PUBCHEM:(56981681) 2 635.479 854 14.232 731135812980216818 731118033199603682 11434 +1 1 0.011 0.011 -394.455 1.000 1.000 135.649 C23H32N2O5 [M + H]+ C23H33N2O5+ IBSJRVSHCMRAKF InChI=1S/C23H32N2O5/c1-26-19-7-6-17(12-20(19)27-2)15-24-8-10-25(11-9-24)16-18-13-21(28-3)23(30-5)22(14-18)29-4/h6-7,12-14H,8-11,15-16H2,1-5H3 1-(3,4-Dimethoxy-benzyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine COC1=C(C=C(C=C1)CN2CCN(CC2)CC3=CC(=C(C(=C3)OC)OC)OC)OC 2.900 7319025;2873978 SUPERNATURAL:(SN0141341);PUBCHEM:(7319025 2873978);PUBMED:(null) 1048642 417.240 854 14.238 731135859792844227 731118033283489770 11436 +1 1 0.249 0.249 -248.124 1.000 1.000 62.105 C25H40N2O3 [M + H]+ C25H41N2O3+ GVZBYEJCWXQYDQ InChI=1S/C25H40N2O3/c1-4-6-11-22(5-2)25(28)27(16-9-15-26-14-8-7-10-20(26)3)18-21-12-13-23-24(17-21)30-19-29-23/h12-13,17,20,22H,4-11,14-16,18-19H2,1-3H3 N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide CCCCC(CC)C(=O)N(CCCN1CCCCC1C)CC2=CC3=C(C=C2)OCO3 5.500 42725282 PUBCHEM:(42725282) 2 417.312 854 14.238 731135766431830669 731118033325432814 11437 +1 1 0.069 0.069 -426.199 1.000 1.000 20.472 C37H55NO2 [M + H]+ C37H56NO2+ ZBVQLNVIBOLJDL InChI=1S/C37H55NO2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,39,40) 4-Amino-3-all-trans-hexaprenylbenzoate CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)N)C)C)C)C)C)C 12.000 90658663;90658664 PUBCHEMANNOTATIONBIO:(null);METACYC:(A-DGLC-HEX-1:5_6:D CPD-15190);CHEBI:(142618);PUBCHEM:(90658663 90658664);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 50333794 546.431 854 14.241 731135857452422565 731118033363181554 11438 +1 1 0.075 0.075 -338.692 1.000 1.000 59.694 C37H44N2O6 [M + H]+ C37H45N2O6+ ZSDDKJNSRHOOHU InChI=1S/C37H44N2O6/c1-7-36(3,4)25-15-20-32(31(23-25)37(5,6)8-2)44-22-12-11-21-38-35(41)30-24-33(28-13-9-10-14-29(28)34(30)40)45-27-18-16-26(17-19-27)39(42)43/h9-10,13-20,23-24,40H,7-8,11-12,21-22H2,1-6H3,(H,38,41) 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-4-(4-nitrophenoxy)- CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)OC4=CC=C(C=C4)[N+](=O)[O-])O)C(C)(C)CC 10.800 87739 NORMAN:(NS00026098);PUBCHEM:(87739);DSSTox:(DTXSID8066395);PUBMED:(null) 137439215682 613.328 855 14.245 731135839366583497 731118033438679034 11440 +1 1 0.070 0.070 -220.795 1.000 0.382 47.159 C22H34N2O3 [M + H]+ C22H35N2O3+ ZGAZKQWQIOPMTC InChI=1S/C22H34N2O3/c1-2-11-23(12-3-1)13-4-16-25-21-7-5-20(6-8-21)19-24-14-9-22(10-15-24)26-17-18-27-22/h5-8H,1-4,9-19H2 8-[[4-(3-Piperidin-1-ylpropoxy)phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane C1CCN(CC1)CCCOC2=CC=C(C=C2)CN3CCC4(CC3)OCCO4 2.900 10177442 PUBCHEM:(10177442);PUBMED:(null) 66 375.263 855 14.248 731135768319267493 731118033476427774 11441 +1 1 0.238 0.238 -281.324 1.000 1.000 144.912 C28H46N2O2 [M + H]+ C28H47N2O2+ YKNIULAEVHRRHX InChI=1S/C28H46N2O2/c1-19-17-29-15-7-11-21-9-4-6-14-24-26-22(10-3-5-13-23(25(21)29)27(19)31)12-8-16-30(26)18-20(2)28(24)32/h19-26H,3-18H2,1-2H3 Xestosin A CC1CN2CCCC3C2C(C1=O)CCCCC4CCCN5C4C(CCCC3)C(=O)C(C5)C 5.400 101059622 SUPERNATURAL:(SN0452885);PUBCHEM:(101059622);LOTUS:(Q105349782) 269484034 443.364 855 14.248 731135769988600520 731118033568702470 11443 +1 1 0.883 0.883 -188.602 1.000 1.000 133.678 C23H33NO3 [M + H]+ C23H34NO3+ DBXHHZYPPITMCW InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25) 12-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)dodeca-2,11-dienamide CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.267 85390999;11079216 COCONUT:(CNP0197636);SUPERNATURAL:(SN0061648);PUBCHEM:(85390999 11079216);LOTUS:(Q104975016 Q104975017) 271581186 372.254 855 14.249 731135773742502647 731118033623228426 11444 +1 1 0.072 0.072 -363.474 0.994 0.947 18.353 C23H33NO3 [M + Na]+ C23H33NNaO3+ JTQUQUWBJKBFMF InChI=1S/C23H33NO3/c1-17(8-5-6-10-22(27)16-24-20(4)26)14-19(3)23-12-11-18(2)15-21(23)9-7-13-25/h7-9,11-12,14-15,22,25,27H,5-6,10,13,16H2,1-4H3,(H,24,26) be-52211 CC1=CC(=C(C=C1)C(=CC(=CCCCC(CNC(=O)C)O)C)C)C=CCO 4.200 163140960;146682602 COCONUT:(CNP0452190);SUPERNATURAL:(SN0174934);MESH:(146682602);PUBCHEM:(163140960 146682602);LOTUS:(Q105134945);PUBMED:(null) 271581254 394.236 855 14.250 731135774250013442 731118033665171470 11445 +1 1 0.854 0.854 -74.684 1.000 1.000 199.183 C20H31NO [M + H]+ C20H32NO+ OIPHBJBKSAKTTI InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C 6.000 5281152;441549 COCONUT:(CNP0297552);CHEBI:(282);SUPERNATURAL:(SN0266425);KEGG:(C08454);PUBCHEM:(5281152 441549);DSSTox:(DTXSID001183053);LOTUS:(Q105192653 Q27105288);KNAPSACK:(OIPHBJBKSAKTTI-UHFFFAOYSA-N) 137710534962 302.248 855 14.256 731135814481777671 731118033786806298 11448 +1 1 0.032 0.032 -494.061 1.000 1.000 153.753 C40H44N2O6 [M + H]+ C40H45N2O6+ GQKBYZPVKVXMJL InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48) (2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-YL]-2,5-bis(2-phenylethyl)hexanediamide C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O 5.200 5327434;102303146;69272666;449129;489758;489761;46936462;44343021 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00069675);PUBCHEM:(5327434 102303146 69272666 449129 489758 489761 46936462 44343021);PUBMED:(null) 17039426 649.328 855 14.258 731136211246163173 731118033828749342 11449 +1 1 0.615 0.810 -126.593 1.000 1.000 170.708 C11H12O4 [M + H]+ C11H13O4+ HJBWJAPEBGSQPR InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13) 3-(3,4-dimethoxyphenyl)prop-2-enoic acid COC1=C(C=C(C=C1)C=CC(=O)O)OC 1.790 5140696;5547436;717531;1585025;1585026;45039059;16848;71434102 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0034315);BloodExposome:(16848 717531);SUPERNATURAL:(SN0127028);MESH:(717531 1585026);FooDB:(FDB012665);PUBCHEM:(5140696 5547436 717531 1585025 1585026 45039059 16848 71434102);GNPS:(CCMSLIB00000847877);COCONUT:(CNP0235910);NORMAN:(NS00015131 NS00085552);CHEBI:(193396 86549);DSSTox:(DTXSID00849618 DTXSID10871869 DTXSID501016475);LOTUS:(Q64137604 Q15410159);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(HJBWJAPEBGSQPR-UHFFFAOYSA-N) 138302197886 209.081 856 14.259 731135816214025231 731118033866498082 11450 +1 1 0.648 0.648 -83.009 1.000 1.000 162.668 C18H31NO [M + H]+ C18H32NO+ RVYUTDKHUFWTFC InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E,8Z-Trienoic Acid Isobutylamide CCCCCC=CCCC=CC=CC(=O)NCC(C)C 5.600 86017492;87126446;73355665 COCONUT:(CNP0382644);SUPERNATURAL:(SN0336745);PUBCHEM:(86017492 87126446 73355665);LOTUS:(Q105246393 Q104196998);PUBMED:(null) 271581250 278.248 856 14.260 731135807754113985 731118033912635430 11451 +1 1 0.060 0.060 -691.194 1.000 1.000 51.461 C39H66N2O4 [M + Na]+ C39H66N2NaO4+ UAXYDQGRJRUBNC InChI=1S/C39H66N2O4/c1-36(2,3)34(42)44-32-23-26-15-16-27-28(39(26,8)25-31(32)41-21-13-10-14-22-41)17-18-38(7)29(27)24-30(40-19-11-9-12-20-40)33(38)45-35(43)37(4,5)6/h26-33H,9-25H2,1-8H3 [(8R,9S,10S,13S,14S)-17-(2,2-dimethylpropanoyloxy)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate CC12CCC3C(C1CC(C2OC(=O)C(C)(C)C)N4CCCCC4)CCC5C3(CC(C(C5)OC(=O)C(C)(C)C)N6CCCCC6)C 9.300 54343918;125000 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);MESH:(125000);PUBCHEM:(54343918 125000);DSSTox:(DTXSID50979893);PUBMED:(null) 137506062406 649.494 856 14.262 731135944404539562 731118033954578474 11452 +1 1 0.224 0.319 -234.202 1.000 1.000 157.241 C32H62NO9P [M + Na]+ C32H62NNaO9P+ IHKSWHXSUKOAGG InChI=1S/C32H62NO9P/c1-3-5-7-8-9-12-15-19-29(34)24-32(36)42-30(26-41-43(37,38)40-22-21-33)25-39-31(35)20-16-13-10-11-14-18-28-23-27(28)17-6-4-2/h27-30,34H,3-26,33H2,1-2H3,(H,37,38) CCCCCCCCCC(CC(=O)OC(COC(=O)CCCCCCCC1CC1CCCC)COP(=O)(O)OCCN)O 7.086 MiMeDB:(MMDBc0031292) 1073741824 658.409 856 14.262 731135812837610470 731118033992327214 11453 +1 1 0.214 0.214 -249.808 1.000 1.000 212.801 C35H58N2O6 [M + H]+ C35H59N2O6+ DYYFXAIIQPWDBY InChI=1S/C35H58N2O6/c1-20-9-28(10-21(2)32(20)40-30-13-24(5)34(25(6)14-30)42-37-19-38)17-29-11-22(3)33(23(4)12-29)41-31-15-26(7)35(27(8)16-31)43-39-18-36/h20-35H,9-17H2,1-8H3 [4-[4-[[4-(4-Isocyanatooxy-3,5-dimethylcyclohexyl)oxy-3,5-dimethylcyclohexyl]methyl]-2,6-dimethylcyclohexyl]oxy-2,6-dimethylcyclohexyl] peroxycyanate CC1CC(CC(C1OC2CC(C(C(C2)C)ON=C=O)C)C)CC3CC(C(C(C3)C)OC4CC(C(C(C4)C)OOC#N)C)C 11.100 140628382 PUBCHEM:(140628382) 2 603.437 856 14.265 731135843313423591 731118034030075954 11454 +1 1 0.042 0.061 -68.444 1.000 1.000 129.588 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 856 14.265 731135775780934419 731118034067824694 11455 +1 1 0.059 0.059 -709.142 1.000 0.954 82.733 C39H48N2O7 [M + H]+ C39H49N2O7+ PWDNEPCXHLOUJH InChI=1S/C39H48N2O7/c1-40-25-8-10-26-24(15-25)4-3-5-27(26)29-16-22(7-11-32(29)43)23-6-9-28-33(44)18-35(48-34(28)17-23)36-30(14-21-12-13-41-19-21)39(47-2)38(46)37(45)31(36)20-42/h3,5,7-8,10-13,16,19,23-28,33-35,40-46H,4,6,9,14-15,17-18,20H2,1-2H3 4-(4-hydroxy-7-{4-hydroxy-3-[6-(methylamino)-1,4,4a,5,6,8a-hexahydronaphthalen-1-yl]phenyl}-octahydro-2H-1-benzopyran-2-yl)-3-(hydroxymethyl)-6-methoxy-5-[(1H-pyrrol-3-yl)methyl]benzene-1,2-diol CNC1CC2CC=CC(C2C=C1)C3=C(C=CC(=C3)C4CCC5C(CC(OC5C4)C6=C(C(=C(C(=C6CO)O)O)OC)CC7=CNC=C7)O)O 5.100 162918765;162918766 COCONUT:(CNP0188149);SUPERNATURAL:(SN0296731);PUBCHEM:(162918765 162918766) 3145730 657.354 856 14.266 731135832458564705 731118034109767738 11456 +1 2 0.087 0.087 -477.245 0.223 0.786 24.534 C24H35NO3 [M + K]+ C24H35KNO3+ CXZMPFWKQFDYFJ InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,12-dienamide CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.716 162940511 COCONUT:(CNP0210755);SUPERNATURAL:(SN0058651);PUBCHEM:(162940511);LOTUS:(Q104972196 Q104972195) 271581186 424.225 856 14.267 731135944471648456 731118034155905086 11457 +1 1 -Infinity -Infinity -262.121 0.999 1.000 237.904 C30H57N7O4 [M + Na]+ C30H57N7NaO4+ GJPKLYPWFAFDMM InChI=1S/C30H57N7O4/c1-23(15-11-7-3-5-9-13-17-25(31)38)27(29(33)40)36-21-19-35-20-22-37-28(30(34)41)24(2)16-12-8-4-6-10-14-18-26(32)39/h23-24,35H,3-22H2,1-2H3,(H2,31,38)(H2,32,39)(H2,33,40)(H2,34,41) 2-[2-[2-[(1,12-Diamino-3-methyl-1,12-dioxododecan-2-ylidene)amino]ethylamino]ethylimino]-3-methyldodecanediamide CC(CCCCCCCCC(=O)N)C(=NCCNCCN=C(C(C)CCCCCCCCC(=O)N)C(=O)N)C(=O)N 3.200 91235826 PUBCHEM:(91235826) 2 602.433 856 14.268 731135856592590169 731118034243985478 11459 +1 1 0.777 0.777 -61.695 1.000 1.000 156.037 C20H29NO [M + H]+ C20H30NO+ DFMHLXSFTOOAHU InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h8-11,14,17H,2-5,12-13,15-16,18-19H2,1H3 Hexadeca-2E,6E,8E-Triene-10-Ynoic Acid Pyrrolidide CCCCCC#CC=CC=CCCC=CC(=O)N1CCCC1 5.400 162859909 COCONUT:(CNP0122859);SUPERNATURAL:(SN0064360);PUBCHEM:(162859909);LOTUS:(Q104978002 Q104978001) 271581186 300.233 856 14.268 731135857330787723 731118034193653826 11458 +1 1 0.502 0.502 -393.710 1.000 0.982 16.060 C48H70N2O6 [M + Na]+ C48H70N2NaO6+ BXHWFRLXLZRRMJ InChI=1S/C48H70N2O6/c1-33-15-41(45(51)43(17-33)47-25-35-19-36(26-47)21-37(20-35)27-47)31-49-3-7-53-11-13-55-9-5-50(6-10-56-14-12-54-8-4-49)32-42-16-34(2)18-44(46(42)52)48-28-38-22-39(29-48)24-40(23-38)30-48/h15-18,35-40,51-52H,3-14,19-32H2,1-2H3 2,2'-[(1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane-7,16-diyl)bismethylene]bis[4-methyl-6-(1-adamantyl)phenol] CC1=CC(=C(C(=C1)C23CC4CC(C2)CC(C4)C3)O)CN5CCOCCOCCN(CCOCCOCC5)CC6=C(C(=CC(=C6)C)C78CC9CC(C7)CC(C9)C8)O 9.300 100978286 PUBCHEM:(100978286) 2 793.512 856 14.270 731135857402090901 731118034281734218 11460 +1 1 0.992 0.992 -68.654 1.000 1.000 198.180 C19H29NO [M + H]+ C19H30NO+ TWCMDSRVYIRBCV InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3 1-(piperidin-1-yl)tetradeca-2,4,8,11-tetraen-1-one CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1 4.600 11403481;72833752 COCONUT:(CNP0206162);SUPERNATURAL:(SN0361600);PUBCHEM:(11403481 72833752);LOTUS:(Q105265720);PUBMED:(null) 271581250 288.233 856 14.273 731135832496313451 731118034357231698 11462 +1 1 0.223 0.223 -499.954 1.000 0.986 90.376 C48H70N2O6 [M + H]+ C48H71N2O6+ BXHWFRLXLZRRMJ InChI=1S/C48H70N2O6/c1-33-15-41(45(51)43(17-33)47-25-35-19-36(26-47)21-37(20-35)27-47)31-49-3-7-53-11-13-55-9-5-50(6-10-56-14-12-54-8-4-49)32-42-16-34(2)18-44(46(42)52)48-28-38-22-39(29-48)24-40(23-38)30-48/h15-18,35-40,51-52H,3-14,19-32H2,1-2H3 2,2'-[(1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane-7,16-diyl)bismethylene]bis[4-methyl-6-(1-adamantyl)phenol] CC1=CC(=C(C(=C1)C23CC4CC(C2)CC(C4)C3)O)CN5CCOCCOCCN(CCOCCOCC5)CC6=C(C(=CC(=C6)C)C78CC9CC(C7)CC(C9)C8)O 9.300 100978286 PUBCHEM:(100978286) 2 771.531 857 14.277 731135833242899586 731118034394980438 11463 +1 1 0.015 0.015 -213.770 1.000 1.000 146.212 C20H24O3 [M + H]+ C20H25O3+ PRGWFDRTQMPFHX InChI=1S/C20H24O3/c1-16(11-7-13-18(3)15-21)9-5-6-10-17(2)12-8-14-19(4)20(22)23/h5-15H,1-4H3,(H,22,23) Crocetinsemialdehyde CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C=O 5.300 20055194;57357766 COCONUT:(CNP0276001);TeroMol:(TKC027704);SUPERNATURAL:(SN0293100);PUBCHEM:(20055194 57357766);DSSTox:(DTXSID00723843);KNAPSACK:(PRGWFDRTQMPFHX-UHFFFAOYSA-N) 137450487826 313.180 857 14.277 731135814121067516 731118034436923482 11464 +1 1 0.022 0.022 -456.045 1.000 1.000 88.036 C23H36N2O3 [M + H]+ C23H37N2O3+ WTNPVRFIJAZJAH InChI=1S/C23H36N2O3/c1-27-16-6-15-25(23(26)17-19-9-11-21(28-2)12-10-19)18-20-7-5-14-24-13-4-3-8-22(20)24/h9-12,20,22H,3-8,13-18H2,1-2H3 2-(4-methoxyphenyl)-N-(3-methoxypropyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]acetamide COCCCN(CC1CCCN2C1CCCC2)C(=O)CC3=CC=C(C=C3)OC 3.200 137218744;125428738;125462623;125462624;125462625 COCONUT:(CNP0362792);SUPERNATURAL:(SN0419630);PUBCHEM:(137218744 125428738 125462623 125462624 125462625) 3145730 389.278 857 14.277 731135860522653194 731118034478866526 11465 +1 1 0.771 0.771 -186.098 1.000 0.999 50.587 C24H35NO3 [M + Na]+ C24H35NNaO3+ CXZMPFWKQFDYFJ InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,12-dienamide CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.716 162940511 COCONUT:(CNP0210755);SUPERNATURAL:(SN0058651);PUBCHEM:(162940511);LOTUS:(Q104972196 Q104972195) 271581186 408.252 857 14.278 731135817325515802 731118034520809570 11466 +1 1 0.421 0.421 -268.531 1.000 1.000 145.338 C26H42N2O3 [M + H]+ C26H43N2O3+ GZBAOAFGVHHUMC InChI=1S/C26H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)28-27-21-23-18-19-24-25(20-23)31-22-30-24/h18-21H,2-17,22H2,1H3,(H,28,29) N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide CCCCCCCCCCCCCCCCCC(=O)NN=CC1=CC2=C(C=C1)OCO2 8.586 9638666;5938544;3845709 PUBCHEM:(9638666 5938544 3845709) 2 431.327 857 14.279 731135838842295484 731118034571141222 11467 +1 1 0.156 0.156 -95.321 1.000 1.000 242.583 C29H36O [M + H]+ C29H37O+ HQRXTAPCCXQWCH InChI=1S/C29H36O/c1-26(2,3)17-13-21-22(14-18-27(4,5)6)24(16-20-29(10,11)12)25(30)23(21)15-19-28(7,8)9/h1-12H3 2,3,4,5-Tetrakis(3,3-dimethyl-1-butynyl)-2,4-cyclopentadien-1-one CC(C)(C)C#CC1=C(C(=O)C(=C1C#CC(C)(C)C)C#CC(C)(C)C)C#CC(C)(C)C 8.200 15313124 PUBCHEM:(15313124) 2 401.284 857 14.281 731135898393024369 731118034655027310 11469 +1 1 0.153 0.153 -150.848 1.000 1.000 50.792 C29H57NO3 [M + H]+ C29H58NO3+ IVKOYAGDISJKBA InChI=1S/C29H57NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-29(33)30-27(26-31)28(32)24-22-8-6-4-2/h22,24,27-28,31-32H,3-21,23,25-26H2,1-2H3,(H,30,33) N-[(E)-1,3-dihydroxynon-4-en-2-yl]icosanamide CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCC)O 10.200 164292560 PUBCHEM:(164292560) 2 468.442 857 14.282 731135841241437400 731118034696970354 11470 +1 3 0.063 0.063 -356.633 0.031 0.000 136.360 C32H65N5O6 [M + H]+ C32H66N5O6+ ICZAUKDENMPDJC InChI=1S/C32H65N5O6/c38-30(39)17-13-9-5-1-2-6-10-14-18-33-20-22-35-24-26-37-27-25-36-23-21-34-19-15-11-7-3-4-8-12-16-29(32(42)43)28-31(40)41/h29,33-37H,1-28H2,(H,38,39)(H,40,41)(H,42,43) 2-[9-[2-[2-[2-[2-(10-Carboxydecylamino)ethylamino]ethylamino]ethylamino]ethylamino]nonyl]butanedioic acid C(CCCCCNCCNCCNCCNCCNCCCCCCCCCC(CC(=O)O)C(=O)O)CCCCC(=O)O -2.700 88387602 PUBCHEM:(88387602) 2 616.503 857 14.282 731135907893122973 731118035829432438 11471 +1 1 0.022 0.038 -264.453 1.000 0.002 249.061 C27H35N3O [M + H]+ C27H36N3O+ HFGYLOGJOJIPCK InChI=1S/C27H35N3O/c1-7-11-20(24-17-30(6)25-15-9-8-12-23(24)25)16-28-27(31)29-26-21(18(2)3)13-10-14-22(26)19(4)5/h7-10,12-15,17-20H,1,11,16H2,2-6H3,(H2,28,29,31) N-(2,6-Bis(1-methylethyl)phenyl)-N'-(2-(1-methyl-1H-indol-3-yl)-4-pentenyl)urea CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NCC(CC=C)C2=CN(C3=CC=CC=C32)C 6.100 3072909 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3072909);DSSTox:(DTXSID90932508) 137506062338 418.287 857 14.282 731135832529867890 731118036068507770 11472 +1 1 0.439 0.594 -71.947 1.000 0.998 103.865 C45H76O10 [M + Na]+ C45H76NaO10+ DRLQFBRXASRGDP InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-37H2,1-2H3 1-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC 10.700 74381411;134727754;52922102;91820296;90658611;46905223;49838042;138146655;24990974 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0110822);METACYC:(CPD-8166);PLANTCYC:(CPD-8166);LIPIDMAPS:(LMGL05010024);SUPERNATURAL:(SN0073473);PUBCHEM:(74381411 134727754 52922102 91820296 90658611 46905223 49838042 138146655 24990974);LOTUS:(Q104987489);PUBCHEMANNOTATIONDRUG:(null) 2469529602 799.534 857 14.283 731135819401696300 731118036194336894 11473 +1 1 0.114 0.114 -609.355 1.000 1.000 204.027 C43H81NO10 [M + Na]+ C43H81NNaO10+ YGHZUFAKQVBOFS InChI=1S/C43H81NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h26,29,34-41,43,45-51H,3-25,27-28,30-32H2,1-2H3,(H,44,52) Termitomycesphin B CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC(C(=C)CCCCCCCCC)O)O)O 10.300 162930055;162930056;162930057;139584286;10101719 COCONUT:(CNP0199918);LIPIDMAPS:(LMSP05010097);SUPERNATURAL:(SN0449634);MESH:(10101719);PUBCHEM:(162930055 162930056 162930057 139584286 10101719);LOTUS:(Q110187891 Q77310105);PUBMED:(null) 2419064902 794.578 857 14.283 731135827094049862 731118036655710338 11474 +1 1 0.038 0.038 -362.867 1.000 1.000 66.999 C27H46N2O2 [M + H]+ C27H47N2O2+ BYFWHQOQVWTTLG InChI=1S/C27H46N2O2/c1-26-10-9-20-19(21(26)16-22(25(26)31)28-11-3-4-12-28)8-7-18-15-24(30)23(17-27(18,20)2)29-13-5-6-14-29/h18-25,30-31H,3-17H2,1-2H3 (8R,9R,10S,13S,14S)-10,13-dimethyl-2,16-dipyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol CC12CCC3C(C1CC(C2O)N4CCCC4)CCC5C3(CC(C(C5)O)N6CCCC6)C 4.700 77230538;53707554;76061800;70959914;57132272;57796116;57796122 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(77230538 53707554 76061800 70959914 57132272 57796116 57796122) 67108866 431.364 857 14.285 731135832441787480 731118036752179334 11475 +1 1 0.150 0.150 -411.318 1.000 0.998 42.562 C28H35NO5 [M + H]+ C28H36NO5+ GINWEYUMJHXEPY InChI=1S/C28H35NO5/c1-4-5-6-7-8-9-10-11-18-33-23-15-13-22(14-16-23)27-29-24(28(30)34-27)19-21-12-17-25(31-2)26(20-21)32-3/h12-17,19-20H,4-11,18H2,1-3H3 2-(4-Decoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one CCCCCCCCCCOC1=CC=C(C=C1)C2=NC(=CC3=CC(=C(C=C3)OC)OC)C(=O)O2 8.000 5861420;3561810 SUPERNATURAL:(SN0106694);PUBCHEM:(5861420 3561810) 1048578 466.259 857 14.286 731135857460811182 731118036794122378 11476 +1 1 0.195 0.195 -290.330 1.000 0.998 56.888 C26H29NO4 [M + H]+ C26H30NO4+ SKTKLAIYDVFVFX InChI=1S/C26H29NO4/c1-3-29-24-11-6-22(7-12-24)18-27(17-21-4-9-23(28-2)10-5-21)15-14-20-8-13-25-26(16-20)31-19-30-25/h4-13,16H,3,14-15,17-19H2,1-2H3 (2-Benzo[1,3]dioxol-5-yl-ethyl)-(4-ethoxy-benzyl)-(4-methoxy-benzyl)-amine CCOC1=CC=C(C=C1)CN(CCC2=CC3=C(C=C2)OCO3)CC4=CC=C(C=C4)OC 5.300 6968852;1119867 SUPERNATURAL:(SN0348223);PUBCHEM:(6968852 1119867) 1048578 420.218 857 14.287 731135868525385327 731118036836065422 11477 +1 1 0.801 0.801 -99.850 1.000 1.000 160.234 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 857 14.290 731135908857812903 731118036878008466 11478 +1 1 0.332 0.332 -232.370 1.000 1.000 158.649 C23H37NO2 [M + H]+ C23H38NO2+ XZPGNHMQGOJCBR InChI=1S/C23H37NO2/c1-2-3-4-5-11-16-22(25)17-12-6-7-13-18-23(26)24-20-19-21-14-9-8-10-15-21/h8-10,14-15H,2-7,11-13,16-20H2,1H3,(H,24,26) CCCCCCCC(=O)CCCCCCC(=O)NCCC1=CC=CC=C1 5.900 10361126 COCONUT:(CNP0435997);SUPERNATURAL:(SN0444338);PUBCHEM:(10361126);PUBMED:(null) 3145794 360.290 857 14.290 731135833905599629 731118036936728726 11479 +1 1 0.635 0.635 -224.344 1.000 0.499 143.256 C35H49NO8 [M + H]+ C35H50NO8+ VWNUJDDJQVXJMO InChI=1S/C35H49NO8/c1-8-22(4)31-24(6)29(36-40-7)18-34(44-31)17-27-16-26(43-34)13-12-21(3)14-20(2)10-9-11-25-19-41-32-30(37)23(5)15-28(33(38)42-27)35(25,32)39/h8-12,15,20,24,26-28,30-32,37,39H,13-14,16-19H2,1-7H3 (1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one CC=C(C)C1C(C(=NOC)CC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)C 3.500 9986219;85083664;145711548;139032937 PUBCHEM:(9986219 85083664 145711548 139032937) 2 612.354 857 14.291 731135885403264804 731118036974477466 11480 +1 1 0.992 0.992 -32.583 1.000 1.000 145.498 C24H35NO3 [M + H]+ C24H36NO3+ CXZMPFWKQFDYFJ InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,12-dienamide CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.716 162940511 COCONUT:(CNP0210755);SUPERNATURAL:(SN0058651);PUBCHEM:(162940511);LOTUS:(Q104972196 Q104972195) 271581186 386.269 858 14.292 731135923579820071 731118037033197726 11481 +1 1 0.029 0.029 -733.899 1.000 0.870 174.601 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.417 858 14.292 731135995839290136 731118037100306594 11482 +1 1 0.013 0.013 -493.924 1.000 1.000 21.028 C23H36NO8P [M + H]+ C23H37NO8P+ GTXCFZQSTHKNFK InChI=1S/C23H36NO8P/c1-6-29-21(26)23(24-18(5)25,22(27)30-7-2)17-20-13-10-12-19(16-20)14-11-15-33(28,31-8-3)32-9-4/h10,12-13,16H,6-9,11,14-15,17H2,1-5H3,(H,24,25) Diethyl 2-acetamido-2-[[3-(3-diethoxyphosphorylpropyl)phenyl]methyl]propanedioate CCOC(=O)C(CC1=CC=CC(=C1)CCCP(=O)(OCC)OCC)(C(=O)OCC)NC(=O)C 2.700 141799953 PUBCHEM:(141799953) 2 486.226 858 14.293 731135832802497664 731118037150638246 11483 +1 1 0.017 0.017 -557.728 1.000 1.000 44.131 C34H68N2O2 [M + Na]+ C34H68N2NaO2+ UAXZKOFYXXDTFH InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38) Hexadecanamide, N,N'-1,2-ethanediylbis- CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC 13.500 154102404;79654 NORMAN:(NS00019611);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(154102404 79654);DSSTox:(DTXSID4029272) 137506324482 559.518 858 14.293 731135839249142983 731118037192581290 11484 +1 1 0.017 0.017 -295.168 1.000 0.998 13.577 C26H37NO4 [M + Na]+ C26H37NNaO4+ SMLRUSWTACLLPW InChI=1S/C26H37NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-23-21-27-19-18-22(23)20-24(25(28)30-5-2)26(29)31-6-3/h18-21H,4-15H2,1-3H3 Diethyl 2-[3-(1-tridecynyl)-4-pyridyl]methylenepropan-1,3-dioate CCCCCCCCCCCC#CC1=C(C=CN=C1)C=C(C(=O)OCC)C(=O)OCC 8.000 20147155 PUBCHEM:(20147155) 2 450.263 858 14.294 731135840528405716 731118037234524334 11485 +1 1 0.142 0.142 -311.401 1.000 0.790 119.053 C37H53NO8 [M + H]+ C37H54NO8+ YZBLFMPOMVTDJY InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3 21',24'-dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-(4-methylpent-2-en-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C 4.300 154809622;154825546;86287400;124518878;144075682;157410989;9571036;9604461;9832912;53314971;163325195;163332462;76959154;129606000;129606001;129606002;129606003;134814437;23558728;137701808;137946897;14235095;102241683;125183518;125183519;125418996;125418999;125419000;125419001;6436009;145875203;16760141;91506576;91885488;91982112;143364318;89303230;153640463;142370128;131954608;158164727;139031013;139032988;140429883;59649240;59870765;59871900;64930;91225373;91404637;121595926;121605796;72728820;71312368;44134376;73952297;138107101 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242623);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(9604461 9571036 6436009 86287400 91506576 16760141 131954608 91885488 23558728 9832912 71312368 137701808 72728820);SUPERNATURAL:(SN0464118);MESH:(6436009 9571036 9604461 9832912 16760141 44134376 71312368 72728820 86287400 121595926 131954608 137701808 139031013 154809622);PUBCHEM:(154809622 154825546 86287400 124518878 144075682 157410989 9571036 9604461 9832912 53314971 163325195 163332462 76959154 129606000 129606001 129606002 129606003 134814437 23558728 137701808 137946897 14235095 102241683 125183518 125183519 125418996 125418999 125419000 125419001 6436009 145875203 16760141 91506576 91885488 91982112 143364318 89303230 153640463 142370128 131954608 158164727 139031013 139032988 140429883 59649240 59870765 59871900 64930 91225373 91404637 121595926 121605796 72728820 71312368 44134376 73952297 138107101);GNPS:(CCMSLIB00001058655 CCMSLIB00001059019 CCMSLIB00001058659 CCMSLIB00001058890 CCMSLIB00001058653);COCONUT:(CNP0348074);NORMAN:(NS00000170 NS00073750);CHEBI:(183811);DSSTox:(DTXSID00861219 DTXSID00923088 DTXSID5037577);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 137698218094 640.385 858 14.295 731136085341544034 731118037272273074 11486 +1 1 0.081 0.081 -460.205 1.000 1.000 106.204 C31H43NO5 [M + H]+ C31H44NO5+ XVQXTSLXSFMQCE InChI=1S/C31H43NO5/c1-18-6-4-7-29-31(13-5-15-32-29)14-12-21(28-16-19(2)30(34)37-28)20(3)22(31)17-23(33)25-9-11-27(36-25)26-10-8-24(18)35-26/h6,16,22-28,33H,4-5,7-15,17H2,1-3H3 CC1=CCCC2=NCCCC23CCC(=C(C3CC(C4CCC(O4)C5CCC1O5)O)C)C6C=C(C(=O)O6)C 2.600 163115533;163115532 COCONUT:(CNP0435948);SUPERNATURAL:(SN0441334);PUBCHEM:(163115533 163115532) 3145730 510.322 858 14.295 731135857406285211 731118037314216118 11487 +1 2 0.177 0.177 -237.730 0.019 0.020 9.824 C21H36O6 [M + Na]+ C21H36NaO6+ NGPDWZZUXGGLNN InChI=1S/C21H36O6/c1-4-5-6-7-8-9-10-11-12-19-13-18(21(24)27-19)14-20(26-17(3)23)15-25-16(2)22/h18-20H,4-15H2,1-3H3 1-(acetyloxy)-3-(5-decyl-2-oxooxolan-3-yl)propan-2-yl acetate CCCCCCCCCCC1CC(C(=O)O1)CC(COC(=O)C)OC(=O)C 5.500 162911237;162911238 COCONUT:(CNP0180118);SUPERNATURAL:(SN0244977);PUBCHEM:(162911237 162911238);LOTUS:(Q104172490) 271581186 407.239 858 14.295 731135869490075281 731118037351964858 11488 +1 1 0.357 0.357 -336.420 1.000 1.000 113.530 C28H33NO5 [M + H]+ C28H34NO5+ NJVXKYPNVIGPSH InChI=1S/C28H33NO5/c1-6-17-34-22-14-10-20(11-15-22)25(30)23-24(19-8-12-21(13-9-19)28(2,3)4)29(16-7-18-33-5)27(32)26(23)31/h6,8-15,24,30H,1,7,16-18H2,2-5H3 5-(4-Tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione CC(C)(C)C1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCC=C)O)C(=O)C(=O)N2CCCOC 5.500 9542297;9542298;5940807;3856627 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(9542297 9542298 5940807 3856627) 67108866 464.244 858 14.296 731135867355174487 731118037389713598 11489 +1 1 0.300 0.499 -172.924 1.000 1.000 123.010 C22H39NO2 [M + H]+ C22H40NO2+ GRALDOVISFMWKP InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,15-16,24H,2-5,8,11-14,17-21H2,1H3,(H,23,25) (5Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,11,14-trienamide CCCCCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.800 155558297 LIPIDMAPS:(LMFA08040065);PUBCHEM:(155558297);PUBMED:(null) 2147483714 350.306 858 14.296 731135836292158617 731118037431656642 11490 +1 1 0.033 0.039 -485.115 1.000 1.000 111.464 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 858 14.296 731135875508901571 731118037469405382 11491 +1 1 0.056 0.056 -443.117 1.000 1.000 92.075 C26H37NO4 [M + H]+ C26H38NO4+ GGQIDQJAIYDGEX InChI=1S/C26H37NO4/c1-15(27-31-17(3)29)26-14-19(26)13-23-21-7-6-18-12-20(30-16(2)28)8-10-24(18,4)22(21)9-11-25(23,26)5/h6,19-23H,7-14H2,1-5H3 [(1R,2R,4S,6S,7S,10R,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate CC(=NOC(=O)C)C12CC1CC3C2(CCC4C3CC=C5C4(CCC(C5)OC(=O)C)C)C 4.800 124902458;124902456;9599991;5024491;6250705;6322964;99565497;99565498;129438404;129438405;129448444;129448445;25761069;11892095;11892096 SUPERNATURAL:(SN0105244);PUBCHEM:(124902458 124902456 9599991 5024491 6250705 6322964 99565497 99565498 129438404 129438405 129448444 129448445 25761069 11892095 11892096) 1048578 428.280 858 14.298 731135844584297714 731118037507154122 11492 +1 1 0.086 0.086 -551.544 1.000 0.365 9.527 C48H68N2O6 [M + Na]+ C48H68N2NaO6+ KTJDIHVSYFNWSZ InChI=1S/C48H68N2O6/c1-31(38-16-15-32(2)46(55)50-42(36-12-5-6-13-36)27-35-11-8-10-34(25-35)26-38)9-7-14-40(30-53)41-19-21-48(45(41)54)44-37(20-24-51)17-18-39(43(44)33(3)29-52)28-47(48,56)22-23-49-4/h7-11,14-15,17-18,25,29,36-39,41-42,44-46,49-51,53-56H,1,5-6,12-13,16,19-24,26-28,30H2,2-4H3 2-[4'-(6-{3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl}-1-hydroxyhepta-2,4,6-trien-2-yl)-3,5'-dihydroxy-8-(2-hydroxyethyl)-3-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]nonane-2,1'-cyclopentan]-6-en-9-ylidene]propanal CC1=CCC(CC2=CC(=CC=C2)CC(NC1O)C3CCCC3)C(=C)C=CC=C(CO)C4CCC5(C4O)C6C(C=CC(C6=C(C)C=O)CC5(CCNC)O)CCO 6.000 163082562;163082563;163082564 COCONUT:(CNP0390382);TeroMol:(TKC202132 TKC202133);SUPERNATURAL:(SN0194890);PUBCHEM:(163082562 163082563 163082564) 11534338 791.496 858 14.298 731135845213443323 731118037544902862 11493 +1 1 0.039 0.039 -321.802 1.000 0.982 131.216 C35H46O8 [M + H]+ C35H47O8+ AVKGKZXBGODXFL InChI=1S/C35H46O8/c1-7-9-10-11-12-13-14-15-16-27(37)42-31-22(4)19-34-23(5)17-26-28(33(26,6)43-32(40)21(3)8-2)25(30(34)39)18-24(20-36)29(38)35(31,34)41/h8,11-16,18-19,23,25-26,28-29,31,36,38,41H,7,9-10,17,20H2,1-6H3 5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-11-[(2-methylbut-2-enoyl)oxy]-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl undeca-2,4,6-trienoate CCCCC=CC=CC=CC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)OC(=O)C(=CC)C)CC3C)CO)O)O)C 4.400 162983747;162983748 COCONUT:(CNP0256147);SUPERNATURAL:(SN0016420);PUBCHEM:(162983747 162983748) 3145730 595.327 858 14.298 731135845351855366 731118037658149074 11494 +1 1 0.095 0.095 -525.823 0.887 0.980 74.055 C41H67N7O7 [M + H]+ C41H68N7O7+ APKNPYLTWRYLIE InChI=1S/C41H67N7O7/c1-12-23(7)31-38(52)42-27(11)35(49)45-33(25(9)14-3)41(55)48-34(26(10)15-4)40(54)44-30(22(5)6)37(51)47-32(24(8)13-2)39(53)43-29(36(50)46-31)21-28-19-17-16-18-20-28/h16-20,22-27,29-34H,12-15,21H2,1-11H3,(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)(H,47,51)(H,48,55) Mortiamide C CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C(C)CC)CC2=CC=CC=C2)C(C)CC)C(C)C)C(C)CC 6.100 162815778;162815779;139589812 COCONUT:(CNP0073094);SUPERNATURAL:(SN0011819);PUBCHEM:(162815778 162815779 139589812);LOTUS:(Q104916380);PUBMED:(null) 271581250 770.518 858 14.302 731135856550647118 731118037700092118 11497 +1 1 0.338 0.338 -160.437 1.000 1.000 220.928 C24H41NO2 [M + H]+ C24H42NO2+ FMVHVRYFQIXOAF InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27) Adrenoyl-Ethanolamine CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO 6.400 101466607;87229451;5282273;5311073;2186;11976078 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013626 HMDB0251564);BloodExposome:(5311073);LIPIDMAPS:(LMFA08040047);SUPERNATURAL:(SN0089926);MESH:(5282273);FooDB:(FDB029603);PUBCHEM:(101466607 87229451 5282273 5311073 2186 11976078);COCONUT:(CNP0346998);CHEBI:(34478 109536);KEGG:(C13829);DSSTox:(DTXSID501028460);LOTUS:(Q5287253);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140449415534 376.321 858 14.302 731135856366097701 731118037737840858 11498 +1 1 0.076 0.076 -635.699 1.000 1.000 48.776 C48H68N2O6 [M + H]+ C48H69N2O6+ KTJDIHVSYFNWSZ InChI=1S/C48H68N2O6/c1-31(38-16-15-32(2)46(55)50-42(36-12-5-6-13-36)27-35-11-8-10-34(25-35)26-38)9-7-14-40(30-53)41-19-21-48(45(41)54)44-37(20-24-51)17-18-39(43(44)33(3)29-52)28-47(48,56)22-23-49-4/h7-11,14-15,17-18,25,29,36-39,41-42,44-46,49-51,53-56H,1,5-6,12-13,16,19-24,26-28,30H2,2-4H3 2-[4'-(6-{3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl}-1-hydroxyhepta-2,4,6-trien-2-yl)-3,5'-dihydroxy-8-(2-hydroxyethyl)-3-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]nonane-2,1'-cyclopentan]-6-en-9-ylidene]propanal CC1=CCC(CC2=CC(=CC=C2)CC(NC1O)C3CCCC3)C(=C)C=CC=C(CO)C4CCC5(C4O)C6C(C=CC(C6=C(C)C=O)CC5(CCNC)O)CCO 6.000 163082562;163082563;163082564 COCONUT:(CNP0390382);TeroMol:(TKC202132 TKC202133);SUPERNATURAL:(SN0194890);PUBCHEM:(163082562 163082563 163082564) 11534338 769.514 858 14.303 731135912938870732 731118037788172510 11499 +1 2 0.003 0.003 -269.543 0.076 0.043 27.501 C23H45N5O2 [M + H]+ C23H46N5O2+ JAWDZZSHVLHVSS InChI=1S/C23H45N5O2/c1-19(27-29)17-25-22(10-5-3-6-11-22)15-21(9-14-24)16-23(12-7-4-8-13-23)26-18-20(2)28-30/h21,25-26,29-30H,3-18,24H2,1-2H3 (NE)-N-[1-[[1-[4-amino-2-[[1-[[(2E)-2-hydroxyiminopropyl]amino]cyclohexyl]methyl]butyl]cyclohexyl]amino]propan-2-ylidene]hydroxylamine CC(=NO)CNC1(CCCCC1)CC(CCN)CC2(CCCCC2)NCC(=NO)C 4.100 10273878 PUBCHEM:(10273878) 2 424.364 858 14.304 731135856546452812 731118037838504162 11500 +1 2 0.203 0.203 -245.207 0.151 0.625 71.445 C21H41N5O [M + H]+ C21H42N5O+ ZMKAQMWUMOFTAB InChI=1S/C21H41N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)25-19-26(18-22)21(23)24/h2-17,19H2,1H3,(H3,23,24)(H,25,27) N-[[carbamimidoyl(cyano)amino]methyl]octadecanamide CCCCCCCCCCCCCCCCCC(=O)NCN(C#N)C(=N)N 7.100 129650605 PUBCHEM:(129650605) 2 380.338 858 14.306 731135856449983812 731118037893030118 11501 +1 1 0.169 0.385 -121.642 1.000 0.982 188.737 C39H66O5 [M + H]+ C39H67O5+ JLNOLJTYJZCGLK InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,37,40H,3-4,6,8-10,15-16,21-36H2,1-2H3 Diglyceride CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC 12.300 53478148;135370343;134741399;162822382;76040626 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0084448);HMDB:(HMDB0007306);CHEBI:(89262);SUPERNATURAL:(SN0168685);PUBCHEM:(53478148 135370343 134741399 162822382 76040626);PUBCHEMANNOTATIONDRUG:(null) 53477418 615.499 858 14.307 731135859851564493 731118037951750378 11502 +1 1 0.478 0.478 -224.673 1.000 1.000 167.061 C23H29NO2 [M + H]+ C23H30NO2+ GNSJLHJUKJLCHK InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25) 4-(cis-4-Menthan-8-yloxy)benzanilide CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3 6.000 134935 TeroMol:(TKC084321);BloodExposome:(134935);MESH:(134935);PUBCHEM:(134935);PUBMED:(null) 12582982 352.227 859 14.310 731135874435159734 731118037993693422 11503 +1 1 0.050 0.103 -350.783 0.997 0.467 11.722 C24H33NO3 [M + K]+ C24H33KNO3+ FPTOUQZVCUIPHY InChI=1S/C24H33NO3/c1-5-20(6-2)19-28-24(21-13-9-7-10-14-21,22-15-11-8-12-16-22)23(26)27-18-17-25(3)4/h7-16,20H,5-6,17-19H2,1-4H3 Denaverine CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C 5.300 71130 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00029437 NS00099787);HMDB:(HMDB0250996);BloodExposome:(71130 9866796);CHEBI:(135601);MESH:(71130);PUBCHEM:(71130);DSSTox:(DTXSID10189315 DTXSID60186859);PUBMED:(null) 137460187246 422.210 859 14.313 731135860375852518 731118038035636466 11504 +1 2 0.031 0.031 -290.635 0.028 0.255 130.014 C17H32N6O4 [M + H]+ C17H33N6O4+ VCYJKOLZYPYGJV InChI=1S/C17H32N6O4/c1-10(2)9-13(16(26)27)23-15(25)12(6-4-8-21-17(18)19)22-14(24)11-5-3-7-20-11/h10-13,20H,3-9H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H4,18,19,21) H-DL-Pro-DL-Arg-DL-Leu-OH CC(C)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1 -0.144 145457388;18223446 CHEBI:(162080);PUBCHEM:(145457388 18223446) 34 385.257 859 14.314 731135877610247899 731118038123716858 11506 +1 1 0.185 0.413 -167.054 1.000 1.000 180.497 C18H29NO [M + H]+ C18H30NO+ WNSKMJPVTNVRSD InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20) N-(2-methylpropyl)tetradeca-2,4,8,10-tetraenamide CCCC=CC=CCCC=CC=CC(=O)NCC(C)C 5.200 71338426 COCONUT:(CNP0108086);SUPERNATURAL:(SN0415173);PUBCHEM:(71338426);DSSTox:(DTXSID20766010);LOTUS:(Q105309274) 137710534658 276.233 859 14.316 731135857355953554 731118038207602946 11508 +1 1 0.075 0.075 -190.792 1.000 1.000 58.778 C15H30FNO2 [M + Na]+ C15H30FNNaO2+ MBUWQFIMUQPEJX InChI=1S/C15H30FNO2/c1-11(2)8-7-9-19-15(5,6)13(16)10-17-14(18)12(3)4/h11-13H,7-10H2,1-6H3,(H,17,18) N-[2-fluoro-3-methyl-3-(4-methylpentoxy)butyl]-2-methylpropanamide CC(C)CCCOC(C)(C)C(CNC(=O)C(C)C)F 3.500 158934566 PUBCHEM:(158934566) 2 298.215 859 14.316 731135878734321382 731118038249545990 11509 +1 1 0.013 0.013 -589.024 0.999 0.974 7.583 C36H55NO2 [M + H]+ C36H56NO2+ VPDBOARCBRIXRG InChI=1S/C36H55NO2/c1-5-39-21-15-29-11-8-17-33(29)22-27(3)36-19-13-26(2)31(36)23-35(33)25-37-24-34(37)18-14-28(10-9-20-38)30(34)12-6-7-16-32(35,36)4/h27-30,38H,5,8-25H2,1-4H3 3-[5-(2-ethoxyethyl)-2',18',21'-trimethyl-13'-azaspiro[cyclopentane-1,23'-hexacyclo[13.5.3.0¹,¹⁷.0²,¹⁵.0⁷,¹¹.0¹¹,¹³]tricosan]-17'-en-4'-yn-8'-yl]propan-1-ol CCOCCC1CCCC12CC(C34CCC(=C3CC25C4(CC#CCC6C(CCC67CN7C5)CCCO)C)C)C 6.900 163094866;163094867 COCONUT:(CNP0416168);TeroMol:(TKC203921);SUPERNATURAL:(SN0396347);PUBCHEM:(163094866 163094867) 11534338 534.431 859 14.317 731135857326593411 731118038325043470 11511 +1 1 0.034 0.034 -407.932 1.000 1.000 9.140 C24H33NO3 [M + Na]+ C24H33NNaO3+ FOVDKVLUIXQBIW InChI=1S/C24H33NO3/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-25-21(26)10-11-22(27)28/h6,8,10-11,14,16,20H,5,7,9,12-13,15H2,1-4H3,(H,25,26)(H,27,28) (E)-4-[[(1S,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-4-oxobut-2-enoic acid CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CNC(=O)C=CC(=O)O)C 5.400 127048206;7067926;7067927;7217749;7217750;7217751;7217752;7217753;7217754;5931618;98659220;99722777;25772741;2731238 NORMAN:(NS00096609);PUBCHEM:(127048206 7067926 7067927 7217749 7217750 7217751 7217752 7217753 7217754 5931618 98659220 99722777 25772741 2731238);PUBMED:(null) 262210 406.236 859 14.320 731135856592590168 731118038366986514 11512 +1 1 -Infinity -Infinity -708.810 0.988 0.109 134.353 C47H77N3O7 [M + H]+ C47H78N3O7+ GYBNCVDANSEZII InChI=1S/C47H77N3O7/c1-28(2)38(57-41(52)48-17-10-18-48)32-21-29(3)37-39(55-32)40(51)45(9)34-12-11-33-42(4,5)35(13-14-46(33)27-47(34,46)16-15-44(37,45)8)56-36-24-50(19-20-54-36)43(6,7)30-22-49(23-30)31-25-53-26-31/h28-40,51H,10-27H2,1-9H3 [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate CC1CC(OC2C1C3(CCC45CC46CCC(C(C6CCC5C3(C2O)C)(C)C)OC7CN(CCO7)C(C)(C)C8CN(C8)C9COC9)C)C(C(C)C)OC(=O)N1CCC1 7.900 71287835;71289808 PUBCHEM:(71287835 71289808) 2 796.585 859 14.320 731135857477588411 731118038429901078 11513 +1 1 0.833 0.833 -51.584 1.000 1.000 159.937 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 859 14.324 731135882874099447 731118038534758686 11515 +1 1 0.999 0.999 -15.689 1.000 1.000 149.511 C25H33NO3 [M + H]+ C25H34NO3+ AVGVCMDFODSDCK InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2 Piperchabamide C C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.500 75029816;44454018 COCONUT:(CNP0122229);CHEBI:(181526);SUPERNATURAL:(SN0016322);PUBCHEM:(75029816 44454018);LOTUS:(Q104919488 Q104919487);GNPS:(CCMSLIB00000847003);PUBMED:(null) 271585378 396.254 860 14.325 731135909969303478 731118038580896034 11516 +1 1 0.043 0.043 -197.696 1.000 1.000 155.269 C21H37NO2S [M + H]+ C21H38NO2S+ IRHWJIHROCGHDY InChI=1S/C21H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22-25(23,24)21-17-15-20(2)16-18-21/h15-18,22H,3-14,19H2,1-2H3 N-Tetradecyl-p-toluenesulphonamide CCCCCCCCCCCCCCNS(=O)(=O)C1=CC=C(C=C1)C 7.900 71067 NORMAN:(NS00044195);PUBCHEM:(71067);DSSTox:(DTXSID60924778) 137439215618 368.262 860 14.331 731135891531142970 731118038702530862 11519 +1 1 0.498 0.498 -184.080 1.000 1.000 72.697 C32H44N2O4 [M + H]+ C32H45N2O4+ VNOOPTBSKLNJEH InChI=1S/C32H44N2O4/c1-2-3-6-11-25-14-16-27(31(35)33-18-7-4-8-19-33)26(30(25)32(36)34-20-9-5-10-21-34)15-12-24-13-17-28-29(22-24)38-23-37-28/h12-17,22,25-27,30H,2-11,18-21,23H2,1H3 1-{6-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-pentyl-5-(piperidine-1-carbonyl)cyclohex-2-ene-1-carbonyl}piperidine CCCCCC1C=CC(C(C1C(=O)N2CCCCC2)C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5 6.400 162981290;73085886;11752742 COCONUT:(CNP0253442);SUPERNATURAL:(SN0395117);PUBCHEM:(162981290 73085886 11752742);LOTUS:(Q105289814 Q105289813) 271581186 521.338 860 14.332 731135926159317053 731118038740279602 11520 +1 1 0.810 0.810 -210.845 1.000 1.000 165.973 C31H44N2O4 [M + H]+ C31H45N2O4+ IQEDQEFKHVXVLW InChI=1S/C31H44N2O4/c1-4-5-6-7-9-12-25-26(31(35)33-17-10-8-11-18-33)15-14-24(29(25)30(34)32-20-22(2)3)23-13-16-27-28(19-23)37-21-36-27/h9,12-16,19,22,24-26,29H,4-8,10-11,17-18,20-21H2,1-3H3,(H,32,34) 2-(2H-1,3-benzodioxol-5-yl)-6-(hept-1-en-1-yl)-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide CCCCCC=CC1C(C=CC(C1C(=O)NCC(C)C)C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4 6.500 163021957;11272161;72778320 COCONUT:(CNP0298675);SUPERNATURAL:(SN0152311);PUBCHEM:(163021957 11272161 72778320);LOTUS:(Q105117748 Q105117749) 271581186 509.338 860 14.332 731135950901516569 731118038782222646 11521 +1 1 0.158 0.158 -197.828 1.000 1.000 167.275 C28H50N2O2 [M + H]+ C28H51N2O2+ MILJWJVANDMROE InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(14-12-10-8-2)24(23)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32) N-(2-methylpropyl)-5-{2-[(2-methylpropyl)carbamoyl]eth-1-en-1-yl}-4,6-dipentylcyclohex-2-ene-1-carboxamide CCCCCC1C=CC(C(C1C=CC(=O)NCC(C)C)CCCCC)C(=O)NCC(C)C 8.300 11259394;72773054 COCONUT:(CNP0196024);SUPERNATURAL:(SN0226556);PUBCHEM:(11259394 72773054);LOTUS:(Q105165063 Q105165062) 271581186 447.395 860 14.334 731135886212765493 731118038857720126 11523 +1 1 0.072 0.072 -401.985 1.000 1.000 168.155 C26H35NO4 [M + H]+ C26H36NO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 426.265 860 14.340 731135953413904721 731118038899663170 11524 +1 3 0.055 0.055 -372.043 0.035 0.089 39.484 C32H37N5O6 [M + Na]+ C32H37N5NaO6+ IBHOLSBDZMIPPT InChI=1S/C32H37N5O6/c1-33-32(40)37-14-10-25-19-29(28(21-27(25)37)42-18-17-41-2)43-26-7-11-34-30(20-26)35-31(39)24-5-3-22(4-6-24)23-8-12-36(13-9-23)15-16-38/h3-7,10-11,14,19-21,23,38H,8-9,12-13,15-18H2,1-2H3,(H,33,40)(H,34,35,39) CNC(=O)N1C=CC2=CC(=C(C=C21)OCCOC)OC3=CC(=NC=C3)NC(=O)C4=CC=C(C=C4)C5CCN(CC5)CCO 3.100 78323434 PUBCHEMANNOTATIONBIO;PUBCHEM:(78323434);PUBCHEMANNOTATIONDRUG 50331650 610.265 861 14.344 731135939685947529 731118038937411910 11525 +1 1 0.193 0.193 -348.580 1.000 1.000 37.185 C26H35NO4 [M + Na]+ C26H35NNaO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 448.246 861 14.344 731137409051316530 731118038975160650 11526 +1 1 0.796 0.796 -43.072 1.000 1.000 224.343 C17H29NO [M + H]+ C17H30NO+ XNNQAABGMFGBSJ InChI=1S/C17H29NO/c1-2-3-4-5-6-7-8-9-11-14-17(19)18-15-12-10-13-16-18/h8-9,11,14H,2-7,10,12-13,15-16H2,1H3 1-[(E,E)-2,4-Dodecadienoyl]piperidine CCCCCCCC=CC=CC(=O)N1CCCCC1 5.200 11097403 PUBCHEM:(11097403) 2 264.232 861 14.345 731138025647565112 731118039017103694 11527 +1 1 0.009 0.009 -562.064 1.000 1.000 69.576 C32H41NO8 [M + K]+ C32H41KNO8+ VMWTUKLRSGRCQJ InChI=1S/C32H41NO8/c1-40-31-18-25(17-29(38)32(31)39)24(11-10-23-6-3-2-5-22(23)7-4-14-34)16-27(36)19-26(35)12-8-21-9-13-28(37)30(15-21)41-20-33/h2-3,5-6,9,13,15,17-18,24,27,34,36-39H,4,7-8,10-12,14,16,19-20,33H2,1H3 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-9-[2-(3-hydroxypropyl)phenyl]nonan-3-one COC1=CC(=CC(=C1O)O)C(CCC2=CC=CC=C2CCCO)CC(CC(=O)CCC3=CC(=C(C=C3)O)OCN)O 3.700 162832788;162832789 COCONUT:(CNP0094925);SUPERNATURAL:(SN0394569);PUBCHEM:(162832788 162832789) 3145730 606.248 861 14.346 731135944425511092 731118039059046738 11528 +1 1 -Infinity -Infinity -282.499 0.660 0.641 55.553 C27H34O19 [M + H]+ C27H35O19+ WCDDYCVBRROCIY InChI=1S/C27H34O19/c28-3-10(34)9-46-17(40)2-1-11-18(23(41)12(35)4-29)20(25(43)14(37)6-31)22(27(45)16(39)8-33)21(26(44)15(38)7-32)19(11)24(42)13(36)5-30/h1-2,10,12-16,28-39H,3-9H2 2,3-Dihydroxypropyl 3-[2,3,4,5,6-pentakis(2,3-dihydroxypropanoyl)phenyl]prop-2-enoate C(C(COC(=O)C=CC1=C(C(=C(C(=C1C(=O)C(CO)O)C(=O)C(CO)O)C(=O)C(CO)O)C(=O)C(CO)O)C(=O)C(CO)O)O)O -7.200 139798142 PUBCHEM:(139798142) 2 663.175 861 14.346 731136129721475195 731118039096795478 11529 +1 1 0.182 0.182 -452.082 1.000 0.951 91.571 C41H46N2O7 [M + H]+ C41H47N2O7+ ITIIXFMHUJLFHC InChI=1S/C41H46N2O7/c1-5-28-11-7-9-13-33(28)39(32-12-8-6-10-27(32)4)42-37(44)24-43-23-34(30-16-19-35-36(22-30)50-25-49-35)38(41(45)46)40(43)29-14-17-31(18-15-29)48-21-20-47-26(2)3/h6-19,22,26,34,38-40H,5,20-21,23-25H2,1-4H3,(H,42,44)(H,45,46) 1-[[(2-Ethyl-2'-methylbenzhydryl)carbamoyl]methyl]-2beta-[4-(2-isopropoxyethoxy)phenyl]-4beta-(1,3-benzodioxole-5-yl)pyrrolidine-3alpha-carboxylic acid CCC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6 4.700 100950180;10723203 PUBCHEM:(100950180 10723203) 2 679.338 861 14.347 731137426151494052 731118039134544218 11530 +1 1 0.043 0.043 -321.636 1.000 1.000 29.394 C33H46O7 [M + Na]+ C33H46NaO7+ QYWYPTRFMCEXQU InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3 Stypotriol Triacetate CC1CCC2C3(CCC(C(C3CCC2(C14CC5=C(O4)C(=CC(=C5OC(=O)C)OC(=O)C)C)C)(C)C)OC(=O)C)C 7.300 163188342;10460325;362629;494558 COCONUT:(CNP0111523);TeroMol:(TKC161911);SUPERNATURAL:(SN0318908);PUBCHEM:(163188342 10460325 362629 494558);LOTUS:(Q105231024);KNAPSACK:(QYWYPTRFMCEXQU-UHFFFAOYSA-N) 279969810 577.314 861 14.349 731135875555038926 731118039289733482 11534 +1 1 0.009 0.009 -185.478 1.000 1.000 176.150 C18H22O4 [M + H]+ C18H23O4+ ISHWKJOEDYUJIC InChI=1S/C18H22O4/c1-3-21-17(19)15-13-11-9-7-5-6-8-10-12-14-16-18(20)22-4-2/h5-16H,3-4H2,1-2H3 1,14-diethyl tetradeca-2,4,6,8,10,12-hexaenedioate CCOC(=O)C=CC=CC=CC=CC=CC=CC(=O)OCC 4.200 85660193;129805062 COCONUT:(CNP0175587);SUPERNATURAL:(SN0154024);PUBCHEM:(85660193 129805062) 3145730 303.160 861 14.349 731135883792652035 731118039210041698 11532 +1 1 0.012 0.047 -382.204 1.000 0.500 193.719 C33H49NO7 [M + H]+ C33H50NO7+ GBDRWAMVZYSZPP InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41) CC(CCC(=O)NC(CC1=CC(=C(C=C1)O)O)C(=O)O)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C 5.500 163130762;163130763;156963136 COCONUT:(CNP0445744);HMDB:(HMDB0242407);MiMeDB:(MMDBc0057252);SUPERNATURAL:(SN0100968);PUBCHEM:(163130762 163130763 156963136) 1076887562 572.359 861 14.349 731135897470277469 731118039251984742 11533 +1 1 0.200 0.200 -293.700 1.000 1.000 231.823 C35H53NO7 [M + H]+ C35H54NO7+ OWNSUWWWLXZOPF InChI=1S/C35H53NO7/c1-20(2)29-24(39)18-35(28(19-36(40)41)43-22(4)38)17-16-33(8)23(30(29)35)10-11-26-32(7)14-13-27(42-21(3)37)31(5,6)25(32)12-15-34(26,33)9/h20,23,25-28H,10-19H2,1-9H3 [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-acetyloxy-2-nitroethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate CC(C)C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)C(C[N+](=O)[O-])OC(=O)C)C)C)(C)C)OC(=O)C)C 7.300 89686183 PUBCHEM:(89686183) 2 600.390 861 14.349 731135944505202909 731118039344259438 11535 +1 1 0.080 0.080 -364.387 1.000 0.731 45.846 C34H38O10 [M + Na]+ C34H38NaO10+ CIBGLFBJCVCPRD InChI=1S/C34H38O10/c1-18-19(2)31(44-26(36)15-14-21-12-10-9-11-13-21)22-16-24(38-4)32(40-6)29(37)27(22)28-23(30(18)43-20(3)35)17-25(39-5)33(41-7)34(28)42-8/h9-19,30-31,37H,1-8H3 Kadangustin D CC1C(C(C2=CC(=C(C(=C2C3=C(C(=C(C=C3C1OC(=O)C)OC)OC)OC)O)OC)OC)OC(=O)C=CC4=CC=CC=C4)C 5.900 74337029;163190061;162923449;162923450;24862693 COCONUT:(CNP0193052);SUPERNATURAL:(SN0046296);PUBCHEM:(74337029 163190061 162923449 162923450 24862693);LOTUS:(Q104959588 Q104959586 Q104959584);PUBMED:(null);KNAPSACK:(CIBGLFBJCVCPRD-UHFFFAOYSA-N) 271581266 629.238 861 14.350 731137427585946031 731118039382008178 11536 +1 1 0.088 0.088 -351.353 1.000 0.559 85.415 C34H38O10 [M + H]+ C34H39O10+ LATWSCWLBNDHMY InChI=1S/C34H38O10/c1-30(2)22-15-23(35)33(5)21(11-13-31(3)26(19-12-14-40-17-19)42-29(38)27-34(31,33)44-27)32(22,4)24(16-25(36)43-30)41-28(37)18-7-9-20(39-6)10-8-18/h7-10,12,14,17,21-22,24,26-27H,11,13,15-16H2,1-6H3 7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl 4-methoxybenzoate CC1(C2CC(=O)C3(C(C2(C(CC(=O)O1)OC(=O)C4=CC=C(C=C4)OC)C)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C 4.200 101709115;162931366;162931367 COCONUT:(CNP0201340);TeroMol:(TKC048491 TKC175154);SUPERNATURAL:(SN0200560);PUBCHEM:(101709115 162931366 162931367);LOTUS:(Q105148936) 279969794 607.256 861 14.350 731135951153174820 731118039432339830 11537 +1 2 0.172 0.172 -366.453 0.170 0.304 41.657 C34H49NO9 [M + K]+ C34H49KNO9+ AFRMHVZQQVWATN InChI=1S/C34H49NO9/c1-8-35-17-31(18-38-2)14-13-22(40-4)34-21-15-32(37)23(41-5)16-33(43-7,25(28(34)35)26(42-6)27(31)34)24(21)29(32)44-30(36)19-9-11-20(39-3)12-10-19/h9-12,21-29,37H,8,13-18H2,1-7H3 Crassicausine CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC)OC)OC)COC 2.200 184062 SUPERNATURAL:(SN0004414);PUBCHEM:(184062);DSSTox:(DTXSID70911098);LOTUS:(Q82881160) 137708437506 654.305 861 14.351 731135915170240485 731118039474282874 11538 +1 1 0.110 0.110 -311.890 1.000 1.000 151.878 C26H41NO4 [M + H]+ C26H42NO4+ CRACSPJTDQXPSJ InChI=1S/C26H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-25(29)22-18-20-23(21-19-22)26(30)31/h18-21H,2-17H2,1H3,(H,30,31)(H,27,28,29) 4-(Octadecanoylcarbamoyl)benzoic acid CCCCCCCCCCCCCCCCCC(=O)NC(=O)C1=CC=C(C=C1)C(=O)O 8.900 3024007 NORMAN:(NS00066736);PUBCHEM:(3024007);DSSTox:(DTXSID10241023) 137439215618 432.311 861 14.351 731135903405217660 731118039512031614 11539 +1 2 0.092 0.092 -456.232 0.045 0.047 46.303 C36H36N2O7 [M + H]+ C36H37N2O7+ RYTQYRGYISNBOR InChI=1S/C36H36N2O7/c1-38-14-12-23-26-19-32(35(42-3)33(23)40)45-34-24-11-13-37-27(25(24)18-31(41-2)36(34)43-4)15-20-5-8-22(9-6-20)44-30-17-21(16-28(26)38)7-10-29(30)39/h5-10,17-19,28,39-40H,11-16H2,1-4H3 (+)-Cultithalminine CN1CCC2=C(C(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=C(O3)C(=C(C=C76)OC)OC)C=C5)OC)O 5.400 13891917 PUBCHEM:(13891917);DSSTox:(DTXSID601098422);LOTUS:(Q110188324) 137707388930 609.262 861 14.351 731138054651177460 731118039558168962 11540 +1 1 0.133 0.133 -205.060 1.000 1.000 143.242 C33H46O7 [M + H]+ C33H47O7+ LJZCBZHTBRRKCW InChI=1S/C33H46O7/c1-19(2)30-22(5)13-14-32(40-30)17-26-16-25(39-32)12-11-21(4)29(35)20(3)9-8-10-24(7)33(37)18-28(34)23(6)15-27(33)31(36)38-26/h8-11,13-15,19-20,22,25-27,29-30,35,37H,12,16-18H2,1-7H3 9',15'-dihydroxy-5,6',10',14',16'-pentamethyl-6-(propan-2-yl)-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraene-3',7'-dione CC1C=CC=C(C2(CC(=O)C(=CC2C(=O)OC3CC(CC=C(C1O)C)OC4(C3)C=CC(C(O4)C(C)C)C)C)O)C 4.300 5282007;102420736;78382058 COCONUT:(CNP0272881);CHEBI:(138850);KEGG:(C11961);PUBCHEM:(5282007 102420736 78382058) 2097442 555.332 861 14.352 731135932530464855 731118039595917702 11541 +1 1 0.343 0.343 -116.253 1.000 1.000 44.635 C16H31NO [M + H]+ C16H32NO+ HULTVDSPXGVYBQ InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-18/h2-15H2,1H3 Pentadecyl isocyanate CCCCCCCCCCCCCCCN=C=O 8.200 14464675 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(14464675);DSSTox:(DTXSID60560650) 137506062338 254.248 861 14.353 731135915279292399 731118039642055050 11542 +1 1 0.011 0.074 -401.333 1.000 1.000 122.071 C27H37NO5 [M + H]+ C27H38NO5+ MYLIUIYRQGCHBT InChI=1S/C27H37NO5/c1-21-14-8-6-7-9-16-22(2)28-26(32)19-11-5-3-4-10-18-24(30)27(33)25(31)20-23(29)17-13-12-15-21/h3-15,17,19,22-25,27,29-31,33H,16,18,20H2,1-2H3,(H,28,32) Mirilactam A CC1CC=CC=CC=C(C=CC=CC(CC(C(C(CC=CC=CC=CC(=O)N1)O)O)O)O)C 4.000 163037171;163037172;139588130 COCONUT:(CNP0317152);MiMeDB:(MMDBc0018203);SUPERNATURAL:(SN0238764);PUBCHEM:(163037171 163037172 139588130);LOTUS:(Q105175009) 1345323010 456.275 861 14.354 731135906014074769 731118039679803790 11543 +1 1 0.231 0.231 -195.010 1.000 1.000 101.437 C24H45NO2 [M + H]+ C24H46NO2+ OQONQUAYXRQQLX InChI=1S/C24H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,26H,2-5,8,11-23H2,1H3,(H,25,27) (13Z,16Z)-N-(2-hydroxyethyl)docosa-13,16-dienamide CCCCCC=CCC=CCCCCCCCCCCCC(=O)NCCO 7.800 155521217 PUBCHEM:(155521217);PUBMED:(null) 66 380.353 861 14.355 731135918836062225 731118039721746834 11544 +1 1 0.060 0.060 -486.033 1.000 1.000 29.906 C40H64N2O4 [M + H]+ C40H65N2O4+ OKOBUGCCXMIKDM InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44) 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[6-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxidopropylidene]amino]hexyl]propanimidate CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NCCCCCCNC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C 10.000 149152577;90004 NORMAN:(NS00002810);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(193589);SUPERNATURAL:(SN0268022);PUBCHEM:(149152577 90004);DSSTox:(DTXSID5044233);PUBCHEMANNOTATIONFOOD:(null) 137641590818 637.494 861 14.355 731136131197870226 731118039759495574 11545 +1 1 0.185 0.185 -554.631 1.000 0.999 163.834 C49H68N2O6 [M + H]+ C49H69N2O6+ POBGPCVUKBTWEA InChI=1S/C49H68N2O6/c1-34-13-14-39(28-37-10-8-11-38(27-37)29-45(4,51-31-34)23-26-57-6)35(2)9-7-12-41(33-54)42-16-18-48-44-43(36(3)32-53)40(30-47(48,55)21-24-50-5)15-17-46(44,22-25-52)19-20-49(42,48)56/h7-13,15,17,19-20,27,32,39-40,42,44,50-52,54-56H,2,14,16,18,21-26,28-31,33H2,1,3-6H3 2-(5,14-dihydroxy-4-{1-hydroxy-6-[3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl}-8-(2-hydroxyethyl)-14-[2-(methylamino)ethyl]tetracyclo[9.2.2.0¹,⁵.0⁸,¹³]pentadeca-6,9-dien-12-ylidene)propanal CC1=CCC(CC2=CC(=CC=C2)CC(NC1)(C)CCOC)C(=C)C=CC=C(CO)C3CCC45C3(C=CC6(C4C(=C(C)C=O)C(CC5(CCNC)O)C=C6)CCO)O 5.300 162978080;162978081;162978082 COCONUT:(CNP0250101);TeroMol:(TKC182482 TKC182481);SUPERNATURAL:(SN0290659);PUBCHEM:(162978080 162978081 162978082) 11534338 781.515 861 14.355 731136136562385103 731118039809827226 11546 +1 1 0.034 0.034 -352.272 1.000 1.000 113.305 C24H37NO3 [M + H]+ C24H38NO3+ SCIMCBMTKRVHDH InChI=1S/C24H37NO3/c1-2-3-4-15-18-23(27)19-16-13-11-9-7-5-6-8-10-12-14-17-20-24(28)25-21-22-26/h3-4,6-9,12-16,18,23,26-27H,2,5,10-11,17,19-22H2,1H3,(H,25,28) CCC=CC=CC(CC=CCC=CCC=CCC=CCCC(=O)NCCO)O 4.891 LIPIDMAPS:(LMFA08040073) 2147483648 388.285 861 14.356 731138030760421734 731118039847575966 11547 +1 1 0.629 0.629 -258.275 0.997 0.500 133.830 C36H46O11 [M + H]+ C36H47O11+ JNBSJMPPKYBATA InChI=1S/C36H46O11/c1-10-18(2)33(41)47-27-15-26(44-20(4)38)34(6,17-37)31-30(45-21(5)39)32-36(8,25(35(27,31)7)14-28(40)42-9)29-19(3)23(13-24(29)46-32)22-11-12-43-16-22/h10-12,16-17,23-27,30-32H,13-15H2,1-9H3 2,5-bis(acetyloxy)-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1CC(C(C2C1(C(C3(C(C2OC(=O)C)OC4C3=C(C(C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)OC(=O)C 3.400 163029953;102402603;101938464;85184184;10556255 COCONUT:(CNP0308273);TeroMol:(TKC191111 TKC048575);SUPERNATURAL:(SN0169879);PUBCHEM:(163029953 102402603 101938464 85184184 10556255);LOTUS:(Q105131804 Q105131802 Q105131805) 279969794 655.313 861 14.356 731135937890785378 731118039893713314 11548 +1 2 0.181 0.181 -273.554 0.364 0.321 96.151 C36H46O11 [M - H2O + H]+ C36H45O10+ JNBSJMPPKYBATA InChI=1S/C36H46O11/c1-10-18(2)33(41)47-27-15-26(44-20(4)38)34(6,17-37)31-30(45-21(5)39)32-36(8,25(35(27,31)7)14-28(40)42-9)29-19(3)23(13-24(29)46-32)22-11-12-43-16-22/h10-12,16-17,23-27,30-32H,13-15H2,1-9H3 2,5-bis(acetyloxy)-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1CC(C(C2C1(C(C3(C(C2OC(=O)C)OC4C3=C(C(C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)OC(=O)C 3.400 163029953;102402603;101938464;85184184;10556255 COCONUT:(CNP0308273);TeroMol:(TKC191111 TKC048575);SUPERNATURAL:(SN0169879);PUBCHEM:(163029953 102402603 101938464 85184184 10556255);LOTUS:(Q105131804 Q105131802 Q105131805) 279969794 637.303 861 14.357 731135915430287346 731118039935656358 11549 +1 1 0.491 0.491 -93.732 1.000 0.500 98.250 C18H31NO [M + H]+ C18H32NO+ NYLFQLXBQJZGOR InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-9,13-14,16-17H2,1H3 Tetradeca-2E,4E-Dienoic Acid Pyrrolidide CCCCCCCCCC=CC=CC(=O)N1CCCC1 5.900 21634289;10923868;73816696 COCONUT:(CNP0321042);SUPERNATURAL:(SN0258572);PUBCHEM:(21634289 10923868 73816696);LOTUS:(Q105187553 Q105187554) 271581186 278.248 862 14.359 731135926826211401 731118039973405098 11550 +1 1 0.622 0.622 -116.812 1.000 1.000 177.266 C20H31NO [M + H]+ C20H32NO+ DGNHWXGTSUFJLD InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3 Hexadeca-2E,7Z-Diene-10-Ynoic Acid Pyrrolidide CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1 5.600 162896064 COCONUT:(CNP0163506);SUPERNATURAL:(SN0065141);PUBCHEM:(162896064);LOTUS:(Q104978921 Q104978919) 271581186 302.248 862 14.361 731135919632979991 731118040011153838 11551 +1 1 0.750 0.750 -295.102 0.999 0.997 67.647 C26H33NO3 [M + H]+ C26H34NO3+ MZNYKIXDEPFZJF InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28) Endiandramide B CC(C)CNC(=O)C1C2CC3C(C4C1C=CC2C34)CCCC5=CC6=C(C=C5)OCO6 5.600 76165993;56658431;54669854 COCONUT:(CNP0099466);CHEBI:(69318);SUPERNATURAL:(SN0239545);PUBCHEM:(76165993 56658431 54669854);LOTUS:(Q110172945 Q27137660);PUBMED:(null) 271581282 408.252 862 14.361 731135912829818817 731118040086651314 11552 +1 1 0.038 0.038 -666.470 1.000 1.000 60.697 C33H46N2O5 [M + H]+ C33H47N2O5+ PTMYQRVUJLULMA InChI=1S/C33H46N2O5/c1-3-5-9-24-23-12-11-22-21-13-15-33(29(22)28(23)31(37)39-24)25(10-6-4-2)40-32(38)30(33)27(21)20(8-7-17-36)19-14-16-35-26(34)18-19/h9-10,19-22,26,29,35-36H,3-8,11-18,34H2,1-2H3 12-[1-(2-Aminopiperidin-1-ium-4-yl)-4-hydroxybutyl]-6,16-di(butylidene)-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione CCCC=C1C2=C(C3C(CC2)C4CCC35C(=CCCC)OC(=O)C5=C4C(CCCO)C6CCNC(C6)N)C(=O)O1 4.100 163060193;163060194;163060195;163060196 COCONUT:(CNP0349138);SUPERNATURAL:(SN0062944);PUBCHEM:(163060193 163060194 163060195 163060196) 3145730 551.349 862 14.362 731135881917798123 731118040128594358 11554 +1 1 0.242 0.242 -195.813 1.000 1.000 177.512 C23H39NO2 [M + H]+ C23H40NO2+ FPVXVIYZKXLTPR InChI=1S/C23H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)24-22(2)26-3/h8-9,11-12,14-15,17-18,22H,4-7,10,13,16,19-21H2,1-3H3,(H,24,25) N-(2-methoxy-ethyl)arachidonoylamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)OC 6.400 5283406 LIPIDMAPS:(LMFA08020021);PUBCHEM:(5283406) 2147483650 362.306 862 14.362 731135905166825351 731118040174731706 11555 +1 1 0.925 0.925 -197.784 1.000 1.000 174.892 C26H35NO3 [M + H]+ C26H36NO3+ QRGULCNSMAIZJE InChI=1S/C26H35NO3/c1-21(2)15-17-23(27)24(28)14-12-10-8-6-4-3-5-7-9-11-13-22-16-18-25-26(19-22)30-20-29-25/h8,10-14,16,18-19,21,27H,3-7,9,15,17,20H2,1-2H3 18-(1,3-Benzodioxol-5-yl)-5-imino-2-methyloctadeca-7,9,17-trien-6-one CC(C)CCC(=N)C(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 123737544 PUBCHEM:(123737544) 2 410.270 862 14.363 731135923126835228 731118040216674750 11556 +1 1 0.144 0.144 -279.885 1.000 1.000 166.979 C26H40N2O3 [M + H]+ C26H41N2O3+ QDCGPCSJMYGUKI InChI=1S/C26H40N2O3/c1-3-5-7-9-11-13-17-30-24-16-15-22(19-23(21-27)26(28)29)20-25(24)31-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18H2,1-2H3,(H2,28,29) (2Z)-3-[3,4-bis(octyloxy)phenyl]-2-cyanoprop-2-enamide CCCCCCCCOC1=C(C=C(C=C1)C=C(C#N)C(=O)N)OCCCCCCCC 7.900 137756036 PUBCHEM:(137756036) 2 429.312 862 14.363 731135892323866438 731118040258617794 11557 +1 1 0.030 0.030 -441.224 1.000 1.000 149.876 C36H44N2O4 [M + H]+ C36H45N2O4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 569.338 862 14.365 731135939102939260 731118040342503882 11559 +1 1 0.036 0.036 -470.756 1.000 0.000 112.547 C35H44N2O4 [M + H]+ C35H45N2O4+ MNMKWXKMBABJBV InChI=1S/C35H44N2O4/c1-2-3-11-27-25-14-13-24-23-15-17-35(31(24)30(25)33(38)40-27)28(12-7-10-21-8-5-4-6-9-21)41-34(39)32(35)26(23)19-22-16-18-37-29(36)20-22/h11-12,16,20-21,23-24,31,37H,2-10,13-15,17-19,36H2,1H3 CCCC=C1C2=C(C3C(CC2)C4CCC35C(=CCCC6CCCCC6)OC(=O)C5=C4CC7=CCNC(=C7)N)C(=O)O1 6.900 163148678;163148679 COCONUT:(CNP0457007);SUPERNATURAL:(SN0230346);PUBCHEM:(163148678 163148679) 3145730 557.338 862 14.365 731136012369042341 731118040300560838 11558 +1 1 0.050 0.050 -504.745 1.000 0.855 26.432 C35H44N2O4 [M + Na]+ C35H44N2NaO4+ MNMKWXKMBABJBV InChI=1S/C35H44N2O4/c1-2-3-11-27-25-14-13-24-23-15-17-35(31(24)30(25)33(38)40-27)28(12-7-10-21-8-5-4-6-9-21)41-34(39)32(35)26(23)19-22-16-18-37-29(36)20-22/h11-12,16,20-21,23-24,31,37H,2-10,13-15,17-19,36H2,1H3 CCCC=C1C2=C(C3C(CC2)C4CCC35C(=CCCC6CCCCC6)OC(=O)C5=C4CC7=CCNC(=C7)N)C(=O)O1 6.900 163148678;163148679 COCONUT:(CNP0457007);SUPERNATURAL:(SN0230346);PUBCHEM:(163148678 163148679) 3145730 579.320 862 14.365 731136016378796998 731118040380252622 11560 +1 1 0.989 0.989 -30.819 1.000 1.000 206.714 C24H35NO3 [M + H]+ C24H36NO3+ CXZMPFWKQFDYFJ InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,12-dienamide CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.716 162940511 COCONUT:(CNP0210755);SUPERNATURAL:(SN0058651);PUBCHEM:(162940511);LOTUS:(Q104972196 Q104972195) 271581186 386.269 862 14.367 731135944605866216 731118040418001362 11561 +1 1 0.034 0.034 -328.931 1.000 0.984 16.983 C36H44N2O4 [M + Na]+ C36H44N2NaO4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 591.320 862 14.368 731135884807673614 731118040459944406 11562 +1 1 0.697 0.697 -94.515 1.000 1.000 172.847 C25H35NO3 [M + H]+ C25H36NO3+ NYVUYIBAOSSJCA InChI=1S/C25H35NO3/c1-21(2)17-18-26-25(27)14-12-10-8-6-4-3-5-7-9-11-13-22-15-16-23-24(19-22)29-20-28-23/h8,10-16,19,21H,3-7,9,17-18,20H2,1-2H3,(H,26,27) Pipwaqarine CC(C)CCNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 157010714 MESH:(157010714);PUBCHEM:(157010714);PUBMED:(null) 70 398.270 862 14.371 731135924074747953 731118040661271014 11566 +1 1 0.454 0.454 -103.886 1.000 1.000 36.759 C34H68N2O2 [M + H]+ C34H69N2O2+ UAXZKOFYXXDTFH InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38) Hexadecanamide, N,N'-1,2-ethanediylbis- CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC 13.500 154102404;79654 NORMAN:(NS00019611);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(154102404 79654);DSSTox:(DTXSID4029272) 137506324482 537.536 862 14.371 731135905464620942 731118040711602666 11567 +1 1 0.061 0.061 -551.403 1.000 0.962 92.331 C40H46N2O7 [M + H]+ C40H47N2O7+ JWKKOPFFIUBLLQ InChI=1S/C40H46N2O7/c1-41-14-13-24-17-35(45-5)37(21-27(24)31(41)15-23-9-11-26(43-3)12-10-23)49-39-30-19-33-28-20-36(46-6)34(44-4)18-25(28)16-32(42(33)2)29(30)22-38(47-7)40(39)48-8/h9-12,17-18,20-22,31-33H,13-16,19H2,1-8H3 Herveline C CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C5CC6C7=CC(=C(C=C7CC(C5=CC(=C4OC)OC)N6C)OC)OC)OC 6.600 101670246;162998714;162998715;15226375;10484567 COCONUT:(CNP0272308);SUPERNATURAL:(SN0177119);PUBCHEM:(101670246 162998714 162998715 15226375 10484567);LOTUS:(Q105136201);KNAPSACK:(JWKKOPFFIUBLLQ-UHFFFAOYSA-N) 271581202 667.338 862 14.372 731135944706529522 731118040753545710 11568 +1 1 0.064 0.064 -481.707 1.000 1.000 97.853 C28H37NO5 [M + H]+ C28H38NO5+ RCKPMDAOJSMYQM InChI=1S/C28H37NO5/c1-17-8-7-11-21-25(32)20(16-30)18(2)24-22(14-19-9-5-4-6-10-19)29-26(33)28(21,24)23(31)12-13-27(3,34)15-17/h4-7,9-13,17,21-25,30-32,34H,8,14-16H2,1-3H3,(H,29,33) Cytochalasin Z10 CC1CC=CC2C(C(=C(C3C2(C(C=CC(C1)(C)O)O)C(=O)NC3CC4=CC=CC=C4)C)CO)O 1.500 162954600;162954601;162954602;139585966 COCONUT:(CNP0225508);SUPERNATURAL:(SN0321602);PUBCHEM:(162954600 162954601 162954602 139585966);LOTUS:(Q77495821) 271581186 468.275 862 14.373 731135966097480205 731118040791294450 11569 +1 1 0.627 0.627 -95.506 1.000 1.000 110.465 C17H31NO [M + H]+ C17H32NO+ VTWDGOQFLZYOQR InChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-11-14-17(19)18-15-12-10-13-16-18/h11,14H,2-10,12-13,15-16H2,1H3 N-[(Z)-dodec-2-enoyl]piperidine CCCCCCCCCC=CC(=O)N1CCCCC1 5.600 92136111;91715831 CHEBI:(87155);PUBCHEM:(92136111 91715831) 34 266.248 862 14.374 731135966248475160 731118040829043190 11570 +1 1 0.025 0.025 -495.795 1.000 1.000 37.018 C32H53NO2 [M + H]+ C32H54NO2+ DGWNJYATIQBNFI InChI=1S/C32H53NO2/c1-3-5-6-7-8-9-11-16-27(4-2)19-20-28(21-24-33)29(25-31(34)35)26-32(22-14-15-23-32)30-17-12-10-13-18-30/h9-13,17-18,27-29H,3-8,14-16,19-26,33H2,1-2H3,(H,34,35) 4-(2-azaniumylethyl)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoate CCCCCCC=CCC(CC)CCC(CCN)C(CC(=O)O)CC1(CCCC1)C2=CC=CC=C2 8.000 162813430;162813431;162813432 COCONUT:(CNP0068862);SUPERNATURAL:(SN0065417);PUBCHEM:(162813430 162813431 162813432) 3145730 484.415 862 14.375 731135944501008603 731118040908734970 11571 +1 1 0.433 0.433 -311.079 1.000 1.000 145.244 C28H41NO4 [M + H]+ C28H42NO4+ ZEUFFCDZMMBNBG InChI=1S/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33) 15-Hete-DA CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O)O 6.100 53477517 BloodExposome:(53477517);CHEBI:(188286);LIPIDMAPS:(LMFA08020151);PUBCHEM:(53477517) 2151677986 456.311 863 14.376 731135916030072837 731118040946483710 11573 +1 1 0.036 0.036 -438.847 1.000 1.000 50.926 C37H55NO2 [M + H]+ C37H56NO2+ ZBVQLNVIBOLJDL InChI=1S/C37H55NO2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,39,40) 4-Amino-3-all-trans-hexaprenylbenzoate CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)N)C)C)C)C)C)C 12.000 90658663;90658664 PUBCHEMANNOTATIONBIO:(null);METACYC:(A-DGLC-HEX-1:5_6:D CPD-15190);CHEBI:(142618);PUBCHEM:(90658663 90658664);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 50333794 546.431 863 14.376 731135949773248781 731118040988426754 11574 +1 1 0.110 0.110 -459.052 1.000 0.986 12.633 C26H39NO4 [M + Na]+ C26H39NNaO4+ FGQLARCWVTZUQM InChI=1S/C26H39NO4/c1-8-14(3)21-23(29)26(24(30)27(21)7)16(5)25(6,31)18-10-9-17-12-13(2)11-15(4)19(17)20(18)22(26)28/h9-10,13-21,31H,8,11-12H2,1-7H3 Fgqlarcwvtzuqm-vwsptdhpsa- CCC(C)C1C(=O)C2(C(C(C3C=CC4CC(CC(C4C3C2=O)C)C)(C)O)C)C(=O)N1C 4.600 42618514;44631661;11201229;11568151 TeroMol:(TKC026654);PUBCHEM:(42618514 44631661 11201229 11568151) 8388610 452.278 863 14.378 731135948875667721 731118041026175494 11575 +1 1 0.045 0.045 -467.735 1.000 1.000 165.474 C27H42N2O3 [M + H]+ C27H43N2O3+ AKEZSRFLFIAYCP InChI=1S/C27H42N2O3/c1-27(2)13-12-22-18-21(10-11-25(22)32-27)19-26(30)29(16-7-17-31-3)20-23-8-6-15-28-14-5-4-9-24(23)28/h10-11,18,23-24H,4-9,12-17,19-20H2,1-3H3 2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-N-(3-methoxypropyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]acetamide CC1(CCC2=C(O1)C=CC(=C2)CC(=O)N(CCCOC)CC3CCCN4C3CCCC4)C 4.200 163092709;125430127 COCONUT:(CNP0412750);SUPERNATURAL:(SN0007779);PUBCHEM:(163092709 125430127) 3145730 443.327 863 14.380 731135938423462001 731118041131033102 11577 +1 1 0.163 0.163 -364.328 1.000 1.000 153.199 C26H39NO4 [M + H]+ C26H40NO4+ JCZZVHJOSFEULF InChI=1S/C26H39NO4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21-15-16-23(31-26(21)30-5)22-17-24(28)27-25(22)29/h9,11,13,15,22-23,26H,6-8,10,12,14,16-17H2,1-5H3,(H,27,28,29) Hippolide B CC(=CCCC(=CCCC(=CCCC1=CCC(OC1OC)C2CC(=O)NC2=O)C)C)C 5.100 53262773;75995947 COCONUT:(CNP0083756);TeroMol:(TKC156939 TKC045965);CHEBI:(67733);SUPERNATURAL:(SN0162148);PUBCHEM:(53262773 75995947);LOTUS:(Q27136207);PUBMED:(null) 279969890 430.296 863 14.381 731135928176777295 731118041168781842 11578 +1 1 0.157 0.157 -477.970 1.000 0.497 238.858 C38H55N3O4 [M + H]+ C38H56N3O4+ QTTCTKVMQOZXHW InChI=1S/C38H55N3O4/c1-23(2)31-27(43)19-38(22-42)18-17-36(9)25(32(31)38)11-12-29-35(8)15-13-24(34(6,7)28(35)14-16-37(29,36)10)26-20-41(40-39-26)21-30(44)45-33(3,4)5/h13,20,22-23,25,28-29H,11-12,14-19,21H2,1-10H3 tert-butyl 2-[4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]triazol-1-yl]acetate CC(C)C1=C2C3CCC4C(C3(CCC2(CC1=O)C=O)C)(CCC5C4(CC=C(C5(C)C)C6=CN(N=N6)CC(=O)OC(C)(C)C)C)C 7.100 126536506 PUBCHEM:(126536506) 2 618.428 863 14.385 731135983172491914 731118041227502102 11579 +1 1 0.161 0.161 -103.181 1.000 0.500 260.099 C40H56O5 [M + H]+ C40H57O5+ OWWSPDNLRSCPIS InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3 Vaucheriaxanthin CC(=CC=CC=C(C)C=CC=C(CO)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C 7.500 163026410;163026411;163026412;102060377 COCONUT:(CNP0304117);TeroMol:(TKC047173 TKC190522);LIPIDMAPS:(LMPR01070740);SUPERNATURAL:(SN0277351);PUBCHEM:(163026410 163026411 163026412 102060377);KNAPSACK:(OWWSPDNLRSCPIS-UHFFFAOYSA-N) 2159018002 617.420 863 14.386 731135959613086120 731118041319776798 11581 +1 1 0.117 0.117 -67.656 1.000 0.344 226.202 C40H56O4 [M + H]+ C40H57O4+ SFDXJHYIWLQOCT InChI=1S/C40H56O4/c1-29(17-12-18-31(3)21-14-22-35(43)39(9)27-33(41)25-37(39,5)6)15-11-16-30(2)19-13-20-32(4)23-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3 (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,12,16-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione CC(=CC=CC(=CC=CC(=O)C1(CC(CC1(C)C)O)C)C)C=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C 10.300 11387842 PUBCHEM:(11387842) 2 601.423 863 14.386 731136147245277484 731118041277833754 11580 +1 2 0.221 0.221 -243.100 0.131 0.333 207.819 C27H53N9O6 [M + H]+ C27H54N9O6+ QSTGWUMAWYXVSD InChI=1S/C27H53N9O6/c1-16(8-9-23(28)30-25(29)34(10-17(2)37)11-18(3)38)24-31-26(35(12-19(4)39)13-20(5)40)33-27(32-24)36(14-21(6)41)15-22(7)42/h16-22,37-42H,8-15H2,1-7H3,(H3,28,29,30) 4-[4,6-bis[bis(2-hydroxypropyl)amino]-1,3,5-triazin-2-yl]-N'-[N,N-bis(2-hydroxypropyl)carbamimidoyl]pentanimidamide CC(CCC(=NC(=N)N(CC(C)O)CC(C)O)N)C1=NC(=NC(=N1)N(CC(C)O)CC(C)O)N(CC(C)O)CC(C)O -0.600 163911784 PUBCHEM:(163911784) 2 600.417 863 14.387 731135959113963920 731118041361719842 11582 +1 1 0.026 0.026 -334.592 1.000 1.000 147.232 C30H42N2O2 [M + H]+ C30H43N2O2+ ULYAQFDBACQQGC InChI=1S/C30H42N2O2/c1-5-9-13-21(7-3)19-31-25-17-18-26(32-20-22(8-4)14-10-6-2)28-27(25)29(33)23-15-11-12-16-24(23)30(28)34/h11-12,15-18,21-22,31-32H,5-10,13-14,19-20H2,1-4H3 1-[[(2S)-2-ethylhexyl]amino]-4-[[(2R)-2-ethylhexyl]amino]anthracene-9,10-dione CCCCC(CC)CNC1=C2C(=C(C=C1)NCC(CC)CCCC)C(=O)C3=CC=CC=C3C2=O 10.200 92855796;92855797;92855798;188423 NORMAN:(NS00019805);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(92855796 92855797 92855798 188423);DSSTox:(DTXSID2051974) 137506324482 463.333 863 14.388 731135984514669224 731118041403662886 11583 +1 1 0.023 0.023 -386.532 1.000 1.000 23.420 C36H55NO [M + H]+ C36H56NO+ LIWLNTGCTKOWBJ InChI=1S/C36H55NO/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(38)25-26-36(34)37/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24,37H2,1-7H3 3-Hexaprenyl-4-aminophenol CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)O)N)C)C)C)C)C)C 12.100 90657905 METACYC:(CPD-15202);PUBCHEM:(90657905);PUBMED:(null) 2114 518.436 863 14.389 731135967158639130 731118041479160366 11585 +1 1 0.099 0.099 -345.716 0.911 0.088 209.633 C38H60O5 [M + Na]+ C38H60NaO5+ JKDKWICYSPHZGM InChI=1S/C38H60O5/c1-9-10-11-12-13-14-30(40)43-29-16-17-35(6)28(34(29,4)5)15-18-37(8)31(35)27(39)23-25-26-24-33(2,3)19-21-38(26,32(41)42)22-20-36(25,37)7/h23,26,28-29,31H,9-22,24H2,1-8H3,(H,41,42) Madhucic Acid CCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C 10.000 163089466;12097013 COCONUT:(CNP0406659);TeroMol:(TKC055971);SUPERNATURAL:(SN0167642);PUBCHEM:(163089466 12097013);LOTUS:(Q105130152);KNAPSACK:(JKDKWICYSPHZGM-UHFFFAOYSA-N) 279969810 619.432 863 14.389 731136032929520772 731118041441411626 11584 +1 1 0.034 0.034 -367.550 1.000 1.000 144.214 C39H44N2O6 [M + H]+ C39H45N2O6+ VNBSKOLSTYLJBG InChI=1S/C39H44N2O6/c1-7-45-38-36(44-6)22-27-15-17-41(3)31-19-25-10-13-32(42-4)34(20-25)46-28-11-8-24(9-12-28)18-30-29-23-35(47-39(38)37(27)31)33(43-5)21-26(29)14-16-40(30)2/h8-13,20-23,30-31H,7,14-19H2,1-6H3 7-O-Ethyl fangchinoline CCOC1=C(C=C2CCN(C3C2=C1OC4=C(C=C5CCN(C(C5=C4)CC6=CC=C(C=C6)OC7=C(C=CC(=C7)C3)OC)C)OC)C)OC 6.700 3081672;10461755 PUBCHEMANNOTATIONBIO:(null);MESH:(3081672 10461755);PUBCHEM:(3081672 10461755);DSSTox:(DTXSID90152027);PUBMED:(null) 137455730758 637.328 863 14.389 731137150329866276 731118041521103410 11586 +1 1 0.180 0.180 -436.127 1.000 0.955 53.269 C28H35NO5 [M + H]+ C28H36NO5+ GINWEYUMJHXEPY InChI=1S/C28H35NO5/c1-4-5-6-7-8-9-10-11-18-33-23-15-13-22(14-16-23)27-29-24(28(30)34-27)19-21-12-17-25(31-2)26(20-21)32-3/h12-17,19-20H,4-11,18H2,1-3H3 2-(4-Decoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one CCCCCCCCCCOC1=CC=C(C=C1)C2=NC(=CC3=CC(=C(C=C3)OC)OC)C(=O)O2 8.000 5861420;3561810 SUPERNATURAL:(SN0106694);PUBCHEM:(5861420 3561810) 1048578 466.259 864 14.392 731137165668436055 731118041563046454 11587 +1 1 0.038 0.038 -483.437 1.000 1.000 68.403 C37H57NO2 [M + H]+ C37H58NO2+ JTLNJQPPHCEOEJ InChI=1S/C37H57NO2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(39)27-36(40-8)37(34)38/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25,38H2,1-8H3 2-demethyl-4-amino-demethoxy-Q6H2 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC(=C1)O)OC)N)C)C)C)C)C)C 12.100 90658102 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD-15194);PUBCHEM:(90658102);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 50333762 548.447 864 14.393 731136087090568818 731118041600795194 11588 +1 1 0.440 0.440 -166.050 1.000 1.000 165.044 C23H37NO2 [M + H]+ C23H38NO2+ HKSFXDZBMOXVGS InChI=1S/C23H37NO2/c1-3-5-6-7-8-9-10-11-14-17-21-22(26-21)18-15-12-13-16-19-23(25)24-20-4-2/h12-13,15-16,18-19H,3-11,14,17,20H2,1-2H3,(H,24,25) (2E,4E,6E)-N-propyl-7-(3-undecyloxiren-2-yl)hepta-2,4,6-trienamide CCCCCCCCCCCC1=C(O1)C=CC=CC=CC(=O)NCCC 7.500 138491519 PUBCHEM:(138491519) 2 360.290 864 14.394 731136092228591253 731118041646932542 11589 +1 1 0.154 0.154 -357.748 1.000 1.000 128.125 C28H35NO3 [M + H]+ C28H36NO3+ LQBHPDDJEMOJQA InChI=1S/C28H35NO3/c1-20(12-17-26-22(3)11-8-18-28(26,5)6)9-7-10-21(2)19-27(31)32-25-15-13-24(14-16-25)29-23(4)30/h7,9-10,12-17,19H,8,11,18H2,1-6H3,(H,29,30) (4-Acetamidophenyl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OC2=CC=C(C=C2)NC(=O)C)C)C 6.721 6505275;6438977;10094521;128441 PUBCHEMANNOTATIONBIO:(null);MESH:(6438977 6505275);PUBCHEM:(6505275 6438977 10094521 128441);PUBMED:(null) 16777286 434.270 864 14.394 731135971998865974 731118041684681282 11590 +1 1 -Infinity -Infinity -372.076 1.000 1.000 24.726 C36H75N3O2 [M + H]+ C36H76N3O2+ GYCSYLCUAAYBTN InChI=1S/C36H76N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-39(40)41-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,37H2,1-2H3,(H,38,40)/q+1 1-Aminooctadecoxy-(octadecylamino)-oxoazanium CCCCCCCCCCCCCCCCCCN[N+](=O)OC(CCCCCCCCCCCCCCCCC)N 17.300 88370851 PUBCHEM:(88370851) 2 582.594 864 14.395 731135944744278268 731118041726624326 11591 +1 1 0.652 0.652 -156.191 1.000 1.000 226.073 C24H41NO2 [M + H]+ C24H42NO2+ FMVHVRYFQIXOAF InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27) Adrenoyl-Ethanolamine CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO 6.400 101466607;87229451;5282273;5311073;2186;11976078 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013626 HMDB0251564);BloodExposome:(5311073);LIPIDMAPS:(LMFA08040047);SUPERNATURAL:(SN0089926);MESH:(5282273);FooDB:(FDB029603);PUBCHEM:(101466607 87229451 5282273 5311073 2186 11976078);COCONUT:(CNP0346998);CHEBI:(34478 109536);KEGG:(C13829);DSSTox:(DTXSID501028460);LOTUS:(Q5287253);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140449415534 376.322 864 14.396 731135953300658502 731118041768567370 11592 +1 1 0.872 0.872 -39.627 1.000 1.000 176.357 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 864 14.396 731135987626842809 731118041814704718 11593 +1 1 0.072 0.072 -479.417 1.000 1.000 139.587 C27H33NO5 [M + H]+ C27H34NO5+ CDSIXYFIAKCJFQ InChI=1S/C27H33NO5/c1-2-7-22-18-21(19-8-4-3-5-9-19)12-15-24(22)32-17-6-16-31-23-13-10-20(11-14-23)25-26(29)28-27(30)33-25/h10-15,18-19,25H,2-9,16-17H2,1H3,(H,28,29,30) 5-{4-[3(4-Cyclohexyl-2-propylphenoxy)propoxy]phenyl}-1,3-oxazolidine-2,4-dione CCCC1=C(C=CC(=C1)C2CCCCC2)OCCCOC3=CC=C(C=C3)C4C(=O)NC(=O)O4 7.100 24901761 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(24901761);PUBMED:(null) 16777282 452.244 864 14.398 731135961479551434 731118041856647762 11594 +1 1 0.910 0.910 -76.896 1.000 1.000 209.342 C19H31NO [M + H]+ C19H32NO+ DHGGORSOUREXQR InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3 1-[(2E,4E,8Z)-Tetradecatrienoyl]Piperidine CCCCCC=CCCC=CC=CC(=O)N1CCCCC1 5.300 85424382;11173777 COCONUT:(CNP0121080);SUPERNATURAL:(SN0065707);PUBCHEM:(85424382 11173777);LOTUS:(Q104980016);PUBMED:(null) 271581250 290.248 864 14.398 731135988830608068 731118041898590806 11595 +1 1 0.018 0.018 -259.348 1.000 0.884 10.296 C27H33NO5 [M + Na]+ C27H33NNaO5+ HKGQJNXTMOIUOG InChI=1S/C27H33NO5/c1-5-14-28-24(19-8-11-21(12-9-19)32-15-6-2)23(26(30)27(28)31)25(29)20-10-13-22(18(4)17-20)33-16-7-3/h8-13,17,24,29H,5-7,14-16H2,1-4H3 (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione CCCN1C(C(=C(C2=CC(=C(C=C2)OCCC)C)O)C(=O)C1=O)C3=CC=C(C=C3)OCCC 5.900 108636196 PUBCHEM:(108636196) 2 474.226 864 14.399 731135954462480751 731118041936339546 11596 +1 1 0.039 0.039 -327.748 1.000 1.000 238.568 C23H32O9 [M + H]+ C23H33O9+ CSENIDIBMSWNCQ InChI=1S/C23H32O9/c1-10(2)20(26)32-19-17-15(11(3)21(27)31-17)16(30-13(5)25)18-22(6,28)9-8-14(23(18,19)7)29-12(4)24/h10,14-19,28H,3,8-9H2,1-2,4-7H3 CC(C)C(=O)OC1C2C(C(C3C1(C(CCC3(C)O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2 1.944 TeroMol:(TKC042098) 8388608 453.213 864 14.402 731136095323987663 731118041978282590 11597 +1 1 0.909 0.909 -124.636 1.000 1.000 148.421 C22H31NO [M + H]+ C22H32NO+ UZOUVNZFZHFUIV InChI=1S/C22H31NO/c24-22(23-19-13-8-14-20-23)18-12-6-4-2-1-3-5-9-15-21-16-10-7-11-17-21/h4,6-7,10-12,16-18H,1-3,5,8-9,13-15,19-20H2 (2e,4e)-N-(11-phenylundecadienoyl)piperidine C1CCN(CC1)C(=O)C=CC=CCCCCCCC2=CC=CC=C2 6.100 129711742;156825318 PUBCHEM:(129711742 156825318) 2 326.248 864 14.406 731135940147320978 731118042016031330 11598 +1 1 0.133 0.133 -254.792 1.000 1.000 107.026 C27H40N2O3 [M + H]+ C27H41N2O3+ GUMMWFVYYGMFGB InChI=1S/C27H40N2O3/c1-32-25-13-11-21(12-14-25)19-29(27(31)24-7-3-2-4-8-24)20-22-15-17-28(18-16-22)26(30)23-9-5-6-10-23/h11-14,22-24H,2-10,15-20H2,1H3 N-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-N-[(4-methoxyphenyl)methyl]cyclohexanecarboxamide COC1=CC=C(C=C1)CN(CC2CCN(CC2)C(=O)C3CCCC3)C(=O)C4CCCCC4 5.100 1060500 PUBCHEM:(1060500) 2 441.312 864 14.407 731136153352184253 731118042057974374 11599 +1 1 0.068 0.088 -345.548 1.000 1.000 97.207 C29H40N2O5 [M + H]+ C29H41N2O5+ LGWDUISBZIBHDP InChI=1S/C29H40N2O5/c1-6-18-17-31(32)25-12-21(18)11-24-22-15-28(35-4)26(33-2)13-19(22)7-9-30(24)10-8-20-14-27(34-3)29(36-5)16-23(20)25/h13-16,18,21,24-25,32H,6-12,17H2,1-5H3 22-ethyl-4,5,15,16-tetramethoxy-10,24-diazapentacyclo[19.3.1.0²,⁷.0¹⁰,¹⁹.0¹³,¹⁸]pentacosa-2(7),3,5,13(18),14,16-hexaen-24-ol CCC1CN(C2CC1CC3C4=CC(=C(C=C4CCN3CCC5=CC(=C(C=C25)OC)OC)OC)OC)O 4.700 138990096 COCONUT:(CNP0086530);SUPERNATURAL:(SN0205138);PUBCHEM:(138990096) 3145730 497.301 864 14.407 731137295821884616 731118042099917418 11600 +1 1 0.160 0.160 -174.936 1.000 0.990 26.171 C23H29NO2 [M + Na]+ C23H29NNaO2+ PNBIDZJPIIKXKV InChI=1S/C23H29NO2/c1-16(2)14-19-6-8-20(9-7-19)18(5)23(25)24-21-10-12-22(13-11-21)26-15-17(3)4/h6-13,16,18H,3,14-15H2,1-2,4-5H3,(H,24,25) N-[4-(2-methylprop-2-enoxy)phenyl]-2-[4-(2-methylpropyl)phenyl]propanamide CC(C)CC1=CC=C(C=C1)C(C)C(=O)NC2=CC=C(C=C2)OCC(=C)C 6.100 54782020 PUBCHEM:(54782020) 2 374.210 865 14.410 731137298648845586 731118042137666158 11601 +1 1 -Infinity -Infinity -343.605 1.000 0.016 123.975 C20H34N3O5 [M + H]+ C20H35N3O5+ LOXLMIZMCIIFBB InChI=1S/C20H34N3O5/c1-18(2,3)21(24)13-12-14(22(25)19(4,5)6)17(28-11)15(16(13)27-10)23(26)20(7,8)9/h12H,1-11H3 [(2,4-Dimethoxy-1,3,5-benzenetriyl)tris[(tert-butylimino)oxy]]radical CC(C)(C)N(C1=CC(=C(C(=C1OC)N(C(C)(C)C)[O])OC)[N+](=O)C(C)(C)C)[O-] 3.200 102533358 PUBCHEM:(102533358) 2 397.257 865 14.412 731136172666954466 731118042213163634 11602 +1 1 0.071 0.071 -420.007 1.000 1.000 90.499 C25H39NO4 [M + H]+ C25H40NO4+ UZFWCDAMKUUEOB InChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-25(27)30-22-23-19-17-18-20-24(23)26(28)29/h9-10,17-20H,2-8,11-16,21-22H2,1H3 (2-Nitrophenyl)methyl octadec-9-enoate CCCCCCCCC=CCCCCCCCC(=O)OCC1=CC=CC=C1[N+](=O)[O-] 8.900 22152080;54379996;122203288 MESH:(122203288);PUBCHEM:(22152080 54379996 122203288);PUBMED:(null) 70 418.296 865 14.413 731136176022397675 731118042259300982 11604 +1 1 0.012 0.012 -584.499 0.995 0.996 16.973 C25H39NO4 [M + Na]+ C25H39NNaO4+ UZFWCDAMKUUEOB InChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-25(27)30-22-23-19-17-18-20-24(23)26(28)29/h9-10,17-20H,2-8,11-16,21-22H2,1H3 (2-Nitrophenyl)methyl octadec-9-enoate CCCCCCCCC=CCCCCCCCC(=O)OCC1=CC=CC=C1[N+](=O)[O-] 8.900 22152080;54379996;122203288 MESH:(122203288);PUBCHEM:(22152080 54379996 122203288);PUBMED:(null) 70 440.278 865 14.413 731135944400345254 731118042301244026 11605 +1 1 0.455 0.566 -202.784 1.000 1.000 157.778 C25H39NO4 [M + K]+ C25H39KNO4+ BEHHXVQQPLISNN InChI=1S/C25H39NO4/c1-14(2)10-19-23-17(5)16(4)12-18-11-15(3)8-7-9-20(27)21(30-6)13-22(28)25(18,23)24(29)26-19/h11-12,14,17-21,23,27H,7-10,13H2,1-6H3,(H,26,29) 12-hydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,3aH,4H,6aH,9H,10H,11H,12H,13H,14H,15H-cycloundeca[d]isoindole-1,15-dione CC1C2C(NC(=O)C23C(C=C(CCCC(C(CC3=O)OC)O)C)C=C1C)CC(C)C 3.000 124852831;124852832;124852833;163096971;163096972;163096973;163096974;163096975;163096976;163096977;95789851;95789852;100854102;98769335;71694408;98050414;98050415;78151387 COCONUT:(CNP0418125);NORMAN:(NS00097454);CHEBI:(181584);SUPERNATURAL:(SN0023209);PUBCHEM:(124852831 124852832 124852833 163096971 163096972 163096973 163096974 163096975 163096976 163096977 95789851 95789852 100854102 98769335 71694408 98050414 98050415 78151387);GNPS:(CCMSLIB00000854749);PUBMED:(null) 3412066 456.252 865 14.413 731136021818809373 731118042338992766 11606 +1 1 0.466 0.466 -225.570 1.000 1.000 231.366 C19H33NO [M + H]+ C19H34NO+ ARLNCELWGQDJPO InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3 1-[(2E,4E)-Tetradecadienoyl]Piperidine CCCCCCCCCC=CC=CC(=O)N1CCCCC1 6.300 21634290;11130083;71365554 COCONUT:(CNP0266874);SUPERNATURAL:(SN0013379);PUBCHEM:(21634290 11130083 71365554);DSSTox:(DTXSID90788961);LOTUS:(Q104917403);PUBMED:(null) 137710534722 292.264 865 14.416 731136093352664749 731118042380935810 11607 +1 1 0.120 0.120 -265.732 1.000 1.000 73.398 C23H31NO3 [M + H]+ C23H32NO3+ ZNJJGGVTHHJCRN InChI=1S/C23H31NO3/c1-2-3-4-5-6-7-8-12-19-26-21-17-15-20(16-18-21)24-23(25)27-22-13-10-9-11-14-22/h9-11,13-18H,2-8,12,19H2,1H3,(H,24,25) Phenyl 4-(decyloxy)phenylcarbamate CCCCCCCCCCOC1=CC=C(C=C1)NC(=O)OC2=CC=CC=C2 7.295 20872829 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(20872829);PUBMED:(null) 16777282 370.238 865 14.416 731135952608598319 731118042460627594 11609 +1 1 0.354 0.354 -260.597 1.000 1.000 189.438 C23H29NO2 [M + H]+ C23H30NO2+ GNSJLHJUKJLCHK InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25) 4-(cis-4-Menthan-8-yloxy)benzanilide CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3 6.000 134935 TeroMol:(TKC084321);BloodExposome:(134935);MESH:(134935);PUBCHEM:(134935);PUBMED:(null) 12582982 352.227 865 14.417 731135993247210238 731118042536125074 11611 +1 1 0.035 0.075 -37.183 1.000 0.712 111.242 C15H24 [M + H]+ C15H25+ FJYOOYWHYVHZSS InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6-7,9,11-12H,8,10H2,1-5H3 2,6,10-trimethyldodeca-2,4,6,10-tetraene CC=C(C)CCC=C(C)C=CC=C(C)C 6.100 76463803;56936130 COCONUT:(CNP0142761);CHEBI:(165736);LIPIDMAPS:(LMFA11000161);SUPERNATURAL:(SN0087755);PUBCHEM:(76463803 56936130);LOTUS:(Q104996418 Q104996416) 2419064866 205.195 865 14.417 731136176374719221 731118042498376334 11610 +1 1 0.199 0.245 -458.364 1.000 1.000 29.598 C37H70NO9P [M + H]+ C37H71NO9P+ RBKGHOMZWOWMMU InChI=1S/C37H70NO9P/c1-3-5-7-9-11-12-13-14-15-19-23-27-36(39)43-31-33(32-45-48(41,42)44-30-29-38)46-37(40)28-24-20-16-18-22-26-35-34(47-35)25-21-17-10-8-6-4-2/h17,21,33-35H,3-16,18-20,22-32,38H2,1-2H3,(H,41,42) CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC1C(O1)CC=CCCCCC 7.600 156963983 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0260626);PUBCHEM:(156963983) 16777226 704.487 865 14.422 731135944463259838 731118042615816858 11613 +1 1 0.986 0.986 -83.665 1.000 1.000 150.458 C25H33NO3 [M + Na]+ C25H33NNaO3+ AVGVCMDFODSDCK InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2 Piperchabamide C C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.500 75029816;44454018 COCONUT:(CNP0122229);CHEBI:(181526);SUPERNATURAL:(SN0016322);PUBCHEM:(75029816 44454018);LOTUS:(Q104919488 Q104919487);GNPS:(CCMSLIB00000847003);PUBMED:(null) 271585378 418.236 866 14.427 731135960154151365 731118042657759902 11614 +1 1 0.961 0.989 -24.686 1.000 1.000 146.734 C26H37NO3 [M + H]+ C26H38NO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 412.285 866 14.428 731135969138350623 731118042695508642 11615 +1 1 0.062 0.062 -460.654 1.000 0.318 66.640 C22H37BN4O4 [M + H]+ C22H38BN4O4+ YVWDYWPFQCQWDV InChI=1S/C22H37BN4O4/c1-7-15(26-19(28)14(25)11-24)20(29)27-18(8-12(2)3)23-30-17-10-13-9-16(21(13,4)5)22(17,6)31-23/h11-13,15-18,24-25H,7-10H2,1-6H3,(H,26,28)(H,27,29) (2S)-2-(2,3-diiminopropanoylamino)-N-[(1R)-3-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanamide B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC(C)C)NC(=O)C(CC)NC(=O)C(=N)C=N 2.765 144362341 PUBCHEM:(144362341) 2 432.302 866 14.430 731136226869945723 731118042787783334 11616 +1 1 0.999 0.999 -8.467 1.000 1.000 176.483 C25H33NO3 [M + H]+ C25H34NO3+ AVGVCMDFODSDCK InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2 Piperchabamide C C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.500 75029816;44454018 COCONUT:(CNP0122229);CHEBI:(181526);SUPERNATURAL:(SN0016322);PUBCHEM:(75029816 44454018);LOTUS:(Q104919488 Q104919487);GNPS:(CCMSLIB00000847003);PUBMED:(null) 271585378 396.254 866 14.434 731135976046369353 731118042842309290 11618 +1 1 0.359 0.359 -84.273 1.000 1.000 193.880 C20H31NO [M + H]+ C20H32NO+ DGNHWXGTSUFJLD InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3 Hexadeca-2E,7Z-Diene-10-Ynoic Acid Pyrrolidide CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1 5.600 162896064 COCONUT:(CNP0163506);SUPERNATURAL:(SN0065141);PUBCHEM:(162896064);LOTUS:(Q104978921 Q104978919) 271581186 302.248 866 14.435 731136229491385757 731118042888446638 11619 +1 1 0.246 0.246 -165.185 1.000 1.000 161.541 C22H39NO2 [M + H]+ C22H40NO2+ GRALDOVISFMWKP InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,15-16,24H,2-5,8,11-14,17-21H2,1H3,(H,23,25) (5Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,11,14-trienamide CCCCCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.800 155558297 LIPIDMAPS:(LMFA08040065);PUBCHEM:(155558297);PUBMED:(null) 2147483714 350.306 866 14.437 731135971294222891 731118042926195378 11620 +1 1 0.093 0.093 -248.482 1.000 1.000 122.535 C26H38O5 [M + Na]+ C26H38NaO5+ LZULFSWMWZXWPV InChI=1S/C26H38O5/c1-14(2)8-9-18-23(28)19(13-20-17(16(5)6)10-11-26(20,7)31)25(30)22(24(18)29)21(27)12-15(3)4/h8,15,17,19-20,28-29,31H,5,9-13H2,1-4,6-7H3 Hypercalin A CC(C)CC(=O)C1=C(C(=C(C(C1=O)CC2C(CCC2(C)O)C(=C)C)O)CC=C(C)C)O 5.200 102195393 TeroMol:(TKC024784);SUPERNATURAL:(SN0219846);PUBCHEM:(102195393);LOTUS:(Q104392926) 277872642 453.261 866 14.437 731135953149663556 731118042963944118 11621 +1 1 0.049 0.049 -360.877 0.958 0.945 13.274 C24H40N2O2S2 [M + Na]+ C24H40N2NaO2S2+ CINOACUWPXQJTR InChI=1S/C24H40N2O2S2/c1-25(2)17-21-11-13-23(27-21)19-29-15-9-7-5-6-8-10-16-30-20-24-14-12-22(28-24)18-26(3)4/h11-14H,5-10,15-20H2,1-4H3 2-Furanmethanamine, 5,5'-(1,8-octanediylbis(thiomethylene))bis(N,N-dimethyl- CN(C)CC1=CC=C(O1)CSCCCCCCCCSCC2=CC=C(O2)CN(C)C 5.000 3071777 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3071777);DSSTox:(DTXSID90160829);PUBMED 137506062402 475.243 866 14.437 731135955074849140 731118043001692858 11622 +1 1 0.017 0.017 -397.997 1.000 1.000 107.541 C27H41NO4 [M + H]+ C27H42NO4+ DYQQVJOMOHCUIP InChI=1S/C27H41NO4/c1-21(29)11-9-7-5-3-4-6-8-10-12-24-16-19-26(22(2)28-24)32-27(31)20-15-23-13-17-25(30)18-14-23/h13-15,17-18,20,22,24,26,28,30H,3-12,16,19H2,1-2H3 3-O-P-Coumaroyl-Cassine CC1C(CCC(N1)CCCCCCCCCCC(=O)C)OC(=O)C=CC2=CC=C(C=C2)O 6.400 75151056;162820180;162820181;46215435 COCONUT:(CNP0080357);SUPERNATURAL:(SN0079030);PUBCHEM:(75151056 162820180 162820181 46215435);LOTUS:(Q104991519 Q103818802) 271581186 444.311 866 14.442 731136029095926885 731118043052024510 11623 +1 2 0.021 0.021 -411.422 0.016 0.354 59.779 C28H33N5O [M + Na]+ C28H33N5NaO+ ROOYMGNUQMMFRW InChI=1S/C28H33N5O/c29-31-30-27-15-7-9-24(23-27)10-8-16-32-17-19-33(20-18-32)21-22-34-28(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-7,9,11-15,23,28H,8,10,16-22H2 1-[3-(3-Azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine C1CN(CCN1CCCC2=CC(=CC=C2)N=[N+]=[N-])CCOC(C3=CC=CC=C3)C4=CC=CC=C4 6.400 3083213 MESH:(3083213);PUBCHEM:(3083213);DSSTox:(DTXSID50928720);PUBMED 137438953542 478.257 867 14.442 731135962645567968 731118043093967554 11624 +1 1 0.047 0.047 -520.112 1.000 1.000 38.306 C34H68N2O2 [M + Na]+ C34H68N2NaO2+ UAXZKOFYXXDTFH InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38) Hexadecanamide, N,N'-1,2-ethanediylbis- CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC 13.500 154102404;79654 NORMAN:(NS00019611);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(154102404 79654);DSSTox:(DTXSID4029272) 137506324482 559.518 867 14.443 731135953518762332 731118043144299206 11625 +1 1 0.010 0.048 -423.559 1.000 1.000 167.682 C27H37NO5 [M + H]+ C27H38NO5+ MYLIUIYRQGCHBT InChI=1S/C27H37NO5/c1-21-14-8-6-7-9-16-22(2)28-26(32)19-11-5-3-4-10-18-24(30)27(33)25(31)20-23(29)17-13-12-15-21/h3-15,17,19,22-25,27,29-31,33H,16,18,20H2,1-2H3,(H,28,32) Mirilactam A CC1CC=CC=CC=C(C=CC=CC(CC(C(C(CC=CC=CC=CC(=O)N1)O)O)O)O)C 4.000 163037171;163037172;139588130 COCONUT:(CNP0317152);MiMeDB:(MMDBc0018203);SUPERNATURAL:(SN0238764);PUBCHEM:(163037171 163037172 139588130);LOTUS:(Q105175009) 1345323010 456.275 867 14.444 731135983101188736 731118043190436554 11626 +1 1 0.047 0.047 -655.514 1.000 1.000 126.546 C37H60N4O5 [M + Na]+ C37H60N4NaO5+ UDJDFVPKZNYNQR InChI=1S/C37H60N4O5/c1-24-33(43)13-12-32(40-24)30-11-10-27-9-4-3-5-15-37(46,22-35(44)45)23-39-36(2)20-28(41-34(38)21-36)18-25-7-6-8-26(17-25)19-31(27)29(30)14-16-42/h6-8,16-17,24,27-34,39-41,43,46H,3-5,9-15,18-23,38H2,1-2H3,(H,44,45) CC1C(CCC(N1)C2CCC3CCCCCC(CNC4(CC(CC5=CC(=CC=C5)CC3C2CC=O)NC(C4)N)C)(CC(=O)O)O)O 1.800 163167824;163167825 COCONUT:(CNP0468924);SUPERNATURAL:(SN0367435);PUBCHEM:(163167824 163167825) 3145730 663.443 867 14.447 731136000532716350 731118043228185294 11627 +1 1 0.054 0.054 -434.215 1.000 1.000 75.356 C33H48N2O5 [M + H]+ C33H49N2O5+ HKIRWTTZNXHSMA InChI=1S/C33H48N2O5/c1-23-9-12-26-19-33(34)35-21-27(26)22-39-30(15-13-25(23)6-5-17-36)20-28(37)14-10-24-11-16-31(38)32(18-24)40-29-7-3-2-4-8-29/h11,16,18-19,21,23,25,28-30,33,35-38H,2-8,10,13-15,17,20,22,34H2,1H3 CC1C#CC2=CC(NC=C2COC(CCC1CCCO)CC(CCC3=CC(=C(C=C3)O)OC4CCCCC4)O)N 4.400 163134472;163134473 COCONUT:(CNP0448095);SUPERNATURAL:(SN0128006);PUBCHEM:(163134472 163134473) 3145730 553.365 867 14.449 731135992081193704 731118043316265686 11629 +1 1 0.108 0.108 -641.474 1.000 1.000 48.763 C37H51NO7 [M + H]+ C37H52NO7+ VYBUARHFRWVYNX InChI=1S/C37H51NO7/c1-10-23(4)31(42)29-32(43)37(19-16-22(2)3)21-26(17-18-35(6,7)38-24(5)39)36(8,9)30(33(37)45-34(29)44)27(20-28(40)41)25-14-12-11-13-15-25/h11-16,23,26-27,43H,10,17-21H2,1-9H3,(H,38,39)(H,40,41) 3-[6-(3-Acetamido-3-methylbutyl)-4-hydroxy-7,7-dimethyl-3-(2-methylbutanoyl)-4a-(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid CCC(C)C(=O)C1=C(C2(CC(C(C(=C2OC1=O)C(CC(=O)O)C3=CC=CC=C3)(C)C)CCC(C)(C)NC(=O)C)CC=C(C)C)O 7.000 54693398 COCONUT:(CNP0471791);SUPERNATURAL:(SN0401937);PUBCHEM:(54693398);PUBMED 3145794 622.375 867 14.449 731136228631553414 731118043278516946 11628 +1 1 0.044 0.044 -435.021 0.994 0.942 206.016 C34H64NO9P [M + H]+ C34H65NO9P+ BRZBGOLHNBIGOX InChI=1S/C34H64NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,31-32H,3-8,13-30,35H2,1-2H3,(H,37,38)(H,39,40) 2-amino-3-[hydroxy-[3-[(Z)-tetradec-9-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid CCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCC 6.200 165191791 PUBCHEM:(165191791) 2 662.440 867 14.450 731136036935081102 731118043370791642 11630 +1 1 0.035 0.035 -396.721 1.000 0.978 125.859 C36H44N2O4 [M + H]+ C36H45N2O4+ OXBVQSJSNDTUEX InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3 2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C 5.300 134230940 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134230940);PUBMED:(null) 16777282 569.338 867 14.451 731135990143425236 731118043454677726 11631 +1 1 0.379 0.379 -178.739 1.000 1.000 100.408 C22H41NO2 [M + H]+ C22H42NO2+ MWQCBVWCBTUPDQ InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25) N-(2-hydroxyethyl)icosa-11,14-dienamide CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO 6.700 5283444;49824003 CHEBI:(73733);LIPIDMAPS:(LMFA08040002);SUPERNATURAL:(SN0237370);PUBCHEM:(5283444 49824003);LOTUS:(Q27144074);PUBMED:(null) 2416967778 352.321 867 14.451 731135954034661726 731118043500815074 11632 +1 1 0.853 0.911 -31.987 1.000 1.000 139.455 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 867 14.453 731136037354511513 731118043538563814 11633 +1 1 0.040 0.056 -385.889 1.000 1.000 156.981 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 867 14.458 731135965623523841 731118043588895466 11634 +1 1 0.033 0.033 -443.947 1.000 0.977 42.647 C34H60O5 [M + H]+ C34H61O5+ YQRBJQMOQRXTHR InChI=1S/C34H60O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h9-12,15-16,32,35H,3-8,13-14,17-31H2,1-2H3 [1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate CCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCC 10.900 134782284;56936354;138307548 CHEBI:(187999);LIPIDMAPS:(LMGL02010406);PUBCHEM:(134782284 56936354 138307548) 2147483682 549.450 868 14.458 731135958220577151 731118043626644206 11635 +1 1 0.405 0.405 -129.345 1.000 1.000 40.477 C34H68N2O2 [M + H]+ C34H69N2O2+ UAXZKOFYXXDTFH InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38) Hexadecanamide, N,N'-1,2-ethanediylbis- CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC 13.500 154102404;79654 NORMAN:(NS00019611);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(154102404 79654);DSSTox:(DTXSID4029272) 137506324482 537.536 868 14.459 731135958539344266 731118043672781554 11636 +1 1 0.111 0.111 -385.359 0.996 0.994 8.899 C33H53NO2 [M + H]+ C33H54NO2+ GMNKFHFSRITQMI InChI=1S/C33H53NO2/c1-20(2)22-12-17-33(28(36)34-21-8-9-21)19-18-31(6)23(27(22)33)10-11-25-30(5)15-14-26(35)29(3,4)24(30)13-16-32(25,31)7/h21-27,35H,1,8-19H2,2-7H3,(H,34,36) N-cyclopropyl-3-hydroxylup-20(29)-en-28-amide CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)NC6CC6 8.500 44626899 TeroMol:(TKC077599);PUBCHEM:(44626899);PUBMED 8388674 496.416 868 14.459 731135958992329101 731118043710530294 11637 +1 1 0.858 0.858 -90.461 1.000 1.000 232.481 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 868 14.459 731135962574264794 731118043806999294 11639 +1 1 0.983 0.983 -74.413 1.000 1.000 209.087 C19H29NO [M + H]+ C19H30NO+ TWCMDSRVYIRBCV InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3 1-(piperidin-1-yl)tetradeca-2,4,8,11-tetraen-1-one CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1 4.600 11403481;72833752 COCONUT:(CNP0206162);SUPERNATURAL:(SN0361600);PUBCHEM:(11403481 72833752);LOTUS:(Q105265720);PUBMED:(null) 271581250 288.233 868 14.461 731135959889910206 731118043848942338 11640 +1 1 -Infinity -Infinity -377.960 1.000 1.000 37.932 C36H75N3O2 [M + H]+ C36H76N3O2+ GYCSYLCUAAYBTN InChI=1S/C36H76N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-39(40)41-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,37H2,1-2H3,(H,38,40)/q+1 1-Aminooctadecoxy-(octadecylamino)-oxoazanium CCCCCCCCCCCCCCCCCCN[N+](=O)OC(CCCCCCCCCCCCCCCCC)N 17.300 88370851 PUBCHEM:(88370851) 2 582.594 868 14.462 731135960124791235 731118043903468294 11641 +1 1 0.028 0.028 -247.576 1.000 0.998 116.905 C30H57N3O2 [M + H]+ C30H58N3O2+ MMJWSMKLUABXKH InChI=1S/C30H57N3O2/c1-27(2)19-23(20-28(3,4)32(27)34-25-15-11-9-12-16-25)31-24-21-29(5,6)33(30(7,8)22-24)35-26-17-13-10-14-18-26/h23-26,31H,9-22H2,1-8H3 Bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amine CC1(CC(CC(N1OC2CCCCC2)(C)C)NC3CC(N(C(C3)(C)C)OC4CCCCC4)(C)C)C 7.200 19831377 PUBCHEM:(19831377) 2 492.453 868 14.463 731135961672489429 731118043945411338 11642 +1 1 0.169 0.169 -191.305 1.000 1.000 199.958 C28H50N2O2 [M + H]+ C28H51N2O2+ MILJWJVANDMROE InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(14-12-10-8-2)24(23)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32) N-(2-methylpropyl)-5-{2-[(2-methylpropyl)carbamoyl]eth-1-en-1-yl}-4,6-dipentylcyclohex-2-ene-1-carboxamide CCCCCC1C=CC(C(C1C=CC(=O)NCC(C)C)CCCCC)C(=O)NCC(C)C 8.300 11259394;72773054 COCONUT:(CNP0196024);SUPERNATURAL:(SN0226556);PUBCHEM:(11259394 72773054);LOTUS:(Q105165063 Q105165062) 271581186 447.395 868 14.465 731135964621085167 731118043991548686 11643 +1 1 0.182 0.182 -141.397 1.000 1.000 172.917 C23H31NO [M + H]+ C23H32NO+ IZCGPINVEYSKGY InChI=1S/C23H31NO/c1-21(2)20-24-23(25)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7-19,21H,3-6,20H2,1-2H3,(H,24,25) (2E,4E,10E,12E)-N-(2-methylpropyl)-13-phenyltrideca-2,4,10,12-tetraenamide CC(C)CNC(=O)C=CC=CCCCCC=CC=CC1=CC=CC=C1 6.600 15596482;15596483;53942957 PUBCHEM:(15596482 15596483 53942957) 2 338.248 868 14.465 731135976864258644 731118044033491730 11644 +1 1 0.089 0.089 -270.475 1.000 1.000 161.948 C26H39NO4 [M + H]+ C26H40NO4+ UWBDSIDBVCBNIC InChI=1S/C26H39NO4/c1-2-3-4-5-8-11-14-21-30-25(28)15-12-9-6-7-10-13-16-26(29)31-24-19-17-23(22-27)18-20-24/h17-20H,2-16,21H2,1H3 Sebacic acid, 4-cyanophenyl nonyl ester CCCCCCCCCOC(=O)CCCCCCCCC(=O)OC1=CC=C(C=C1)C#N 8.000 91729544 PUBCHEM:(91729544) 2 430.296 868 14.465 731135975933123138 731118044075434774 11645 +1 1 0.065 0.065 -371.441 1.000 1.000 62.346 C26H39NO4 [M + Na]+ C26H39NNaO4+ JCZZVHJOSFEULF InChI=1S/C26H39NO4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21-15-16-23(31-26(21)30-5)22-17-24(28)27-25(22)29/h9,11,13,15,22-23,26H,6-8,10,12,14,16-17H2,1-5H3,(H,27,28,29) Hippolide B CC(=CCCC(=CCCC(=CCCC1=CCC(OC1OC)C2CC(=O)NC2=O)C)C)C 5.100 53262773;75995947 COCONUT:(CNP0083756);TeroMol:(TKC156939 TKC045965);CHEBI:(67733);SUPERNATURAL:(SN0162148);PUBCHEM:(53262773 75995947);LOTUS:(Q27136207);PUBMED:(null) 279969890 452.278 868 14.466 731135977443072610 731118044113183514 11646 +1 1 0.857 0.857 -48.919 1.000 1.000 160.955 C18H33NO [M + H]+ C18H34NO+ AGJAUFUNZWHLKE InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E-Dienoic Acid Isobutylamide CCCCCCCCCC=CC=CC(=O)NCC(C)C 6.600 85248609;10731388 COCONUT:(CNP0131538);SUPERNATURAL:(SN0004912);PUBCHEM:(85248609 10731388);LOTUS:(Q104911804 Q103816095);PUBMED:(null) 271581250 280.264 868 14.466 731136176903201529 731118044150932254 11647 +1 1 0.057 0.057 -537.660 1.000 0.959 31.022 C42H48N2O8 [M + H]+ C42H49N2O8+ XYLLMSKVINZCIA InChI=1S/C42H48N2O8/c1-51-39-21-26(8-16-37(39)48)7-14-35(46)34(36(47)15-9-27-20-38(49)42(50)40(22-27)52-33-5-3-2-4-6-33)19-28-17-18-43-41(23-28)44-31-12-10-30-25-32(45)13-11-29(30)24-31/h8,10-13,16-17,20-25,33-35,43-46,48-50H,2-7,9,14-15,18-19H2,1H3 COC1=C(C=CC(=C1)CCC(C(CC2=CCNC(=C2)NC3=CC4=C(C=C3)C=C(C=C4)O)C(=O)CCC5=CC(=C(C(=C5)OC6CCCCC6)O)O)O)O 7.600 163177736;163177737 COCONUT:(CNP0475233);SUPERNATURAL:(SN0443448);PUBCHEM:(163177736 163177737) 3145730 709.349 868 14.467 731136011253357465 731118044197069602 11648 +1 1 0.069 0.069 -405.530 1.000 1.000 132.143 C26H35NO4 [M + H]+ C26H36NO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 426.264 868 14.468 731135989644303049 731118044276761386 11650 +1 1 0.063 0.063 -618.518 0.996 0.385 33.245 C44H49NO12 [M + H]+ C44H50NO12+ JLNRECCMOUOALD InChI=1S/C44H49NO12/c1-4-7-8-10-25(18-39(52)57-43(44(55)56)33(22-45-6-3)27-16-36(49)41(53)37(50)17-27)30-21-38(51)42(54)40-23(5-2)13-26(15-32(30)40)31-20-35(48)34(47)19-29(31)24-11-9-12-28(46)14-24/h9,11-12,14-21,23,33,43,45-51,53-54H,4-8,10,13,22H2,1-3H3,(H,55,56) 2-{[3-(5-ethyl-3,4-dihydroxy-7-{3',4,5-trihydroxy-[1,1'-biphenyl]-2-yl}-5,6-dihydronaphthalen-1-yl)oct-2-enoyl]oxy}-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid CCCCCC(=CC(=O)OC(C(CNCC)C1=CC(=C(C(=C1)O)O)O)C(=O)O)C2=CC(=C(C3=C2C=C(CC3CC)C4=CC(=C(C=C4C5=CC(=CC=C5)O)O)O)O)O 5.800 162841321;162841322;162841323 COCONUT:(CNP0101843);SUPERNATURAL:(SN0168691);PUBCHEM:(162841321 162841322 162841323) 3145730 784.335 868 14.468 731136058531552573 731118044234818342 11649 +1 1 0.186 0.186 -318.217 1.000 1.000 37.550 C26H35NO4 [M + Na]+ C26H35NNaO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 448.246 868 14.469 731135990420249312 731118044318704430 11651 +1 1 -Infinity -Infinity -413.263 1.000 0.961 37.059 C33H65N5O7 [M + H]+ C33H66N5O7+ LWDHQEQXAIINCU InChI=1S/C33H65N5O7/c1-3-5-7-9-11-13-15-34(16-14-12-10-8-6-4-2)25-30(39)26-35-17-19-36(27-31(40)41)21-23-38(29-33(44)45)24-22-37(20-18-35)28-32(42)43/h30,39H,3-29H2,1-2H3,(H,40,41)(H,42,43)(H,44,45) 10-[2-Hydroxy-3-(dioctylamino)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid CCCCCCCCN(CCCCCCCC)CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O -1.700 101118865;10952376 PUBCHEM:(101118865 10952376) 2 644.495 868 14.474 731136002042665813 731118044356453170 11652 +1 1 0.497 0.497 -149.660 1.000 1.000 146.189 C20H37NO2 [M + H]+ C20H38NO2+ KQXDGUVSAAQARU InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23) N-(2-hydroxyethyl)octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCCO 5.600 5283446;5353406;71684713;44600493;2183 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0012252 HMDB0247196);MiMeDB:(MMDBc0000839);BloodExposome:(2183 5353406 5283446);LIPIDMAPS:(LMFA08040004);SUPERNATURAL:(SN0192986);MESH:(5283446);FooDB:(FDB028893);PUBCHEM:(5283446 5353406 71684713 44600493 2183);GNPS:(CCMSLIB00003139269);COCONUT:(CNP0187671);NORMAN:(NS00003368);METACYC:(CPD6666-4);CHEBI:(93530 64032);DSSTox:(DTXSID10887223);LOTUS:(Q27132980);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 141523425390 324.290 869 14.476 731135977145277024 731118044398396214 11653 +1 1 0.292 0.292 -158.685 1.000 1.000 95.984 C21H39NO2S [M + H]+ C21H40NO2S+ ATVUFCKWTQZBLE InChI=1S/C21H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)21(24)22-19-23/h20,25H,2-18H2,1H3 2-Sulfanylicosanoyl isocyanate CCCCCCCCCCCCCCCCCCC(C(=O)N=C=O)S 10.700 153773057 PUBCHEM:(153773057) 2 370.278 869 14.477 731136021193858053 731118044440339258 11654 +1 1 0.073 0.073 -222.794 1.000 1.000 112.655 C20H37NO2 [M + Na]+ C20H37NNaO2+ KQXDGUVSAAQARU InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23) N-(2-hydroxyethyl)octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCCO 5.600 5283446;5353406;71684713;44600493;2183 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0012252 HMDB0247196);MiMeDB:(MMDBc0000839);BloodExposome:(2183 5353406 5283446);LIPIDMAPS:(LMFA08040004);SUPERNATURAL:(SN0192986);MESH:(5283446);FooDB:(FDB028893);PUBCHEM:(5283446 5353406 71684713 44600493 2183);GNPS:(CCMSLIB00003139269);COCONUT:(CNP0187671);NORMAN:(NS00003368);METACYC:(CPD6666-4);CHEBI:(93530 64032);DSSTox:(DTXSID10887223);LOTUS:(Q27132980);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 141523425390 346.272 869 14.478 731136037434203299 731118044478087998 11655 +1 1 0.912 0.912 -63.277 1.000 1.000 285.899 C18H31NO [M + H]+ C18H32NO+ RVYUTDKHUFWTFC InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E,8Z-Trienoic Acid Isobutylamide CCCCCC=CCCC=CC=CC(=O)NCC(C)C 5.600 86017492;87126446;73355665 COCONUT:(CNP0382644);SUPERNATURAL:(SN0336745);PUBCHEM:(86017492 87126446 73355665);LOTUS:(Q105246393 Q104196998);PUBMED:(null) 271581250 278.248 869 14.479 731136003032521565 731118044520031042 11656 +1 2 0.142 0.142 -168.460 0.203 0.493 39.955 C25H22N4O2 [M + H]+ C25H23N4O2+ RFOZIVIKPJVQOA InChI=1S/C25H22N4O2/c26-25-23-24(20-13-7-8-14-21(20)27-25)29(15-16-30-18-9-3-1-4-10-18)22(28-23)17-31-19-11-5-2-6-12-19/h1-14H,15-17H2,(H2,26,27) 1-(2-Phenoxyethyl)-2-(phenoxymethyl)imidazo[4,5-c]quinolin-4-amine C1=CC=C(C=C1)OCCN2C(=NC3=C2C4=CC=CC=C4N=C3N)COC5=CC=CC=C5 4.500 12114234 PUBCHEM:(12114234) 2 411.184 869 14.481 731135984208485021 731118044561974086 11657 +1 1 0.051 0.051 -354.199 0.996 0.875 19.297 C37H55NO [M + H]+ C37H56NO+ KOEJVWMEZQGDFE InChI=1S/C37H55NO/c1-10-34-35(31(8)38-24-26(2)3)30(7)37(22-16-15-21-36(34,9)25-37)23-33-20-19-32(28(5)29(33)6)18-14-12-11-13-17-27(4)39/h10,19-20,26,38H,1,7-8,11-18,21-25H2,2-6,9H3 8-[4-[[(6S)-7-ethenyl-6-methyl-9-methylidene-8-[1-(2-methylpropylamino)ethenyl]-1-bicyclo[4.3.1]dec-7-enyl]methyl]-2,3-dimethylphenyl]octan-2-one CC1=C(C=CC(=C1C)CC23CCCCC(C2)(C(=C(C3=C)C(=C)NCC(C)C)C=C)C)CCCCCCC(=O)C 10.700 144704413 PUBCHEM:(144704413) 2 530.436 869 14.487 731135985282226868 731118044603917130 11658 +1 1 0.932 0.932 -95.250 1.000 1.000 92.500 C24H35NO3 [M + H]+ C24H36NO3+ CXZMPFWKQFDYFJ InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,12-dienamide CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.716 162940511 COCONUT:(CNP0210755);SUPERNATURAL:(SN0058651);PUBCHEM:(162940511);LOTUS:(Q104972196 Q104972195) 271581186 386.270 869 14.490 731135992861334259 731118044645860174 11659 +1 1 0.256 0.256 -293.694 1.000 0.954 201.578 C28H40O4 [M + Na]+ C28H40NaO4+ BOYWFEHAUNZTHN InChI=1S/C28H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-23-26-24-31-28(32-26)25-20-17-16-18-21-25/h3-4,6-7,9-10,16-18,20-21,26,28H,2,5,8,11-15,19,22-24H2,1H3 [(2R,4S)-2-phenyl-1,3-dioxolan-4-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate CCC=CCC=CCC=CCCCCCCCC(=O)OCC1COC(O1)C2=CC=CC=C2 7.400 53438736;49850739;49850740;90473607 SUPERNATURAL:(SN0031477);PUBCHEM:(53438736 49850739 49850740 90473607);DSSTox:(DTXSID10701475) 137440002050 463.283 869 14.491 731137176674289787 731118044687803218 11660 +1 1 0.963 0.963 -59.765 1.000 1.000 140.166 C19H31NO [M + H]+ C19H32NO+ DHGGORSOUREXQR InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3 1-[(2E,4E,8Z)-Tetradecatrienoyl]Piperidine CCCCCC=CCCC=CC=CC(=O)N1CCCCC1 5.300 85424382;11173777 COCONUT:(CNP0121080);SUPERNATURAL:(SN0065707);PUBCHEM:(85424382 11173777);LOTUS:(Q104980016);PUBMED:(null) 271581250 290.248 869 14.491 731135994111236873 731118044725551958 11661 +1 1 0.148 0.256 -199.689 1.000 1.000 164.636 C23H39NO2 [M + H]+ C23H40NO2+ ORVHRBKYJKEGFB InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h7-8,10-11,13-14,16-17,25H,2-6,9,12,15,18-22H2,1H3,(H,24,26) N-(5Z,8Z,11Z,14Z-heneicosatetraenoyl)-ethanolamine CCCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO 5.900 5283459 LIPIDMAPS:(LMFA08040020);PUBCHEM:(5283459);PUBMED:(null) 2147483714 362.306 870 14.495 731137181489350824 731118044767495002 11662 +1 1 0.013 0.013 -523.052 1.000 0.985 10.126 C26H35NO3 [M + Na]+ C26H35NNaO3+ XWVVJKVSQBGTHS InChI=1S/C26H35NO3/c1-20(28)27(19-21-15-17-30-26(2,3)18-21)16-14-25(22-8-6-5-7-9-22)23-10-12-24(29-4)13-11-23/h5-13,21,25H,14-19H2,1-4H3 N-[(2,2-dimethyloxan-4-yl)methyl]-N-[3-(4-methoxyphenyl)-3-phenylpropyl]acetamide CC(=O)N(CCC(C1=CC=CC=C1)C2=CC=C(C=C2)OC)CC3CCOC(C3)(C)C 4.700 3717040;1427089;1427090;1427091;1427092 COCONUT:(CNP0123645);SUPERNATURAL:(SN0442224);PUBCHEM:(3717040 1427089 1427090 1427091 1427092);PUBMED:(null) 3145794 432.252 870 14.496 731137182747642069 731118044805243742 11663 +1 1 0.104 0.104 -199.676 1.000 1.000 225.044 C21H36O3 [M + H]+ C21H37O3+ GFJBVECADOXVQF InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h19-20H,3-13,15,17-18H2,1-2H3 methyl 4-[(2R)-3-tetradec-1-ynyloxiran-2-yl]butanoate CCCCCCCCCCCCC#CC1C(O1)CCCC(=O)OC 7.000 53835511;53835512;15003230;20073202;88680440 LIPIDMAPS:(LMFA01070041 LMFA01070044);PUBCHEM:(53835511 53835512 15003230 20073202 88680440) 2147483650 337.274 870 14.498 731135978370013801 731118044847186786 11664 +1 1 0.047 0.047 -556.698 1.000 0.963 6.256 C37H55NO2 [M + H]+ C37H56NO2+ UTHDEKLXEBSBMC InChI=1S/C37H55NO2/c1-5-40-22-14-29-10-6-16-33(29)23-27(3)36-20-11-26(2)31(36)24-37(33)32(36,4)15-8-17-35(37)19-13-30-28(9-7-21-39)12-18-34(30)25-38(34)35/h8,13,17,19,27-30,39H,5-7,9-12,14-16,18,20-25H2,1-4H3 3-[5-(2-ethoxyethyl)-2',10',13'-trimethyldispiro[cyclopentane-1,15'-tetracyclo[5.5.3.0¹,⁹.0²,⁷]pentadecane-6',4''-[3]azatricyclo[5.3.0.0¹,³]decane]-4',5'',9'-trien-8''-yl]propan-1-ol CCOCCC1CCCC12CC(C34CCC(=C3CC25C4(CC=CC56C=CC7C(CCC78N6C8)CCCO)C)C)C 7.100 162838914;162838915 COCONUT:(CNP0099863);TeroMol:(TKC160245);SUPERNATURAL:(SN0379536);PUBCHEM:(162838914 162838915) 11534338 546.431 870 14.499 731135979124988529 731118044884935526 11665 +1 1 0.037 0.037 -348.069 1.000 1.000 16.566 C36H55NO [M + H]+ C36H56NO+ ROQQJKXPERSYJN InChI=1S/C36H55NO/c1-2-3-4-5-6-7-8-9-10-11-12-17-28-37(38,35-26-18-24-33(29-35)31-20-13-14-21-31)36-27-19-25-34(30-36)32-22-15-16-23-32/h18-19,24-27,29-32H,2-17,20-23,28H2,1H3 3-cyclopentyl-N-(3-cyclopentylphenyl)-N-tetradecylbenzeneamine oxide CCCCCCCCCCCCCC[N+](C1=CC=CC(=C1)C2CCCC2)(C3=CC=CC(=C3)C4CCCC4)[O-] 13.500 154375849 PUBCHEM:(154375849) 2 518.436 870 14.499 731136037929131174 731118044922684266 11666 +1 1 0.732 0.732 -76.171 1.000 1.000 199.443 C20H29NO [M + H]+ C20H30NO+ DFMHLXSFTOOAHU InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h8-11,14,17H,2-5,12-13,15-16,18-19H2,1H3 Hexadeca-2E,6E,8E-Triene-10-Ynoic Acid Pyrrolidide CCCCCC#CC=CC=CCCC=CC(=O)N1CCCC1 5.400 162859909 COCONUT:(CNP0122859);SUPERNATURAL:(SN0064360);PUBCHEM:(162859909);LOTUS:(Q104978002 Q104978001) 271581186 300.233 870 14.500 731136001585486666 731118044960433006 11667 +1 1 0.530 0.530 -129.738 1.000 1.000 47.654 C23H43O7P [M - H2O + H]+ C23H42O6P+ RRBISTZDGPMZFF InChI=1S/C23H43O7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)28-20-22(24)21-30-31(26,27)29-4-2/h8-9,11-12,22,24H,3-7,10,13-21H2,1-2H3,(H,26,27) ethoxy[2-hydroxy-3-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC)O 5.400 129602183;129602184;156602972;132331235 COCONUT:(CNP0086876);SUPERNATURAL:(SN0332934);PUBCHEM:(129602183 129602184 156602972 132331235) 3145730 445.272 870 14.503 731135982002281077 731118045014958962 11668 +1 1 0.019 0.019 -347.807 1.000 0.001 60.360 C30H38O4 [M + Na]+ C30H38NaO4+ AJOPRXIPZYBVGM InChI=1S/C30H38O4/c1-3-27(31)21-17-13-9-5-7-11-15-19-23-29(33)25-26-30(34)24-20-16-12-8-6-10-14-18-22-28(32)4-2/h1-2,17-18,21-22,27-28,31-32H,5-16,25-26H2 3,28-dihydroxytriaconta-4,26-dien-1,12,18,29-tetrayne-14,17-dione C#CC(C=CCCCCCCC#CC(=O)CCC(=O)C#CCCCCCCC=CC(C#C)O)O 6.400 21773877;10457078;73836011 COCONUT:(CNP0210894);SUPERNATURAL:(SN0007321);PUBCHEM:(21773877 10457078 73836011);LOTUS:(Q104913313) 271581186 485.265 870 14.503 731135994128014094 731118045056902006 11669 +1 1 0.684 0.684 -211.167 1.000 1.000 221.570 C26H35NO3 [M + H]+ C26H36NO3+ QRGULCNSMAIZJE InChI=1S/C26H35NO3/c1-21(2)15-17-23(27)24(28)14-12-10-8-6-4-3-5-7-9-11-13-22-16-18-25-26(19-22)30-20-29-25/h8,10-14,16,18-19,21,27H,3-7,9,15,17,20H2,1-2H3 18-(1,3-Benzodioxol-5-yl)-5-imino-2-methyloctadeca-7,9,17-trien-6-one CC(C)CCC(=N)C(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 123737544 PUBCHEM:(123737544) 2 410.270 870 14.505 731135997856750383 731118045111427962 11670 +1 1 0.040 0.040 -490.788 1.000 1.000 41.290 C37H57NO2 [M + H]+ C37H58NO2+ JTLNJQPPHCEOEJ InChI=1S/C37H57NO2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(39)27-36(40-8)37(34)38/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25,38H2,1-8H3 2-demethyl-4-amino-demethoxy-Q6H2 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC(=C1)O)OC)N)C)C)C)C)C)C 12.100 90658102 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD-15194);PUBCHEM:(90658102);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 50333762 548.447 870 14.506 731136003787496289 731118045157565310 11671 +1 1 0.019 0.019 -728.260 1.000 0.999 46.056 C36H35NO7 [M + H]+ C36H36NO7+ LXESRBFDJFLHML InChI=1S/C36H35NO7/c1-16(2)25-21-12-18(5)27(33(41)29(21)23(31(39)35(25)43)14-37-20-10-8-7-9-11-20)28-19(6)13-22-26(17(3)4)36(44)32(40)24(15-38)30(22)34(28)42/h7-17,39-44H,1-6H3 Monoanilinogossypol CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=CC=C3)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=O)O)O)C(C)C)O)O 8.200 133824 TeroMol:(TKC076019);MESH:(133824);PUBCHEM:(133824);DSSTox:(DTXSID101002468);PUBMED:(null) 137447342150 594.249 870 14.508 731135996678150948 731118045195314050 11672 +1 1 0.021 0.021 -459.626 1.000 1.000 30.004 C41H46N2O7 [M + Na]+ C41H46N2NaO7+ VANYPJRIJNBRCQ InChI=1S/C41H46N2O7/c1-24(2)41(44)50-39-37(47-7)22-28-15-17-43(4)32-19-26-10-13-33(45-5)35(20-26)48-29-11-8-25(9-12-29)18-31-30-23-36(49-40(39)38(28)32)34(46-6)21-27(30)14-16-42(31)3/h8-13,20-24,31-32H,14-19H2,1-7H3 CC(C)C(=O)OC1=C(C=C2CCN(C3C2=C1OC4=C(C=C5CCN(C(C5=C4)CC6=CC=C(C=C6)OC7=C(C=CC(=C7)C3)OC)C)OC)C)OC 7.200 10032482 PUBCHEM:(10032482) 2 701.320 870 14.508 731136007973411713 731118045279200138 11674 +1 1 0.012 0.012 -459.170 1.000 1.000 123.139 C41H46N2O7 [M + H]+ C41H47N2O7+ ITIIXFMHUJLFHC InChI=1S/C41H46N2O7/c1-5-28-11-7-9-13-33(28)39(32-12-8-6-10-27(32)4)42-37(44)24-43-23-34(30-16-19-35-36(22-30)50-25-49-35)38(41(45)46)40(43)29-14-17-31(18-15-29)48-21-20-47-26(2)3/h6-19,22,26,34,38-40H,5,20-21,23-25H2,1-4H3,(H,42,44)(H,45,46) 1-[[(2-Ethyl-2'-methylbenzhydryl)carbamoyl]methyl]-2beta-[4-(2-isopropoxyethoxy)phenyl]-4beta-(1,3-benzodioxole-5-yl)pyrrolidine-3alpha-carboxylic acid CCC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6 4.700 100950180;10723203 PUBCHEM:(100950180 10723203) 2 679.338 870 14.508 731136008183126924 731118045237257094 11673 +1 1 0.142 0.142 -203.199 1.000 1.000 179.197 C19H35NO2 [M + H]+ C19H36NO2+ YWSMQDAGCQEIIC InChI=1S/C19H35NO2/c1-3-4-5-6-7-8-10-13-17(2)14-11-9-12-15-19(22)18(20)16-21/h10,12-15,18-19,21-22H,3-9,11,16,20H2,1-2H3 2-amino-9-methyloctadeca-4,8,10-triene-1,3-diol CCCCCCCC=CC(=CCCC=CC(C(CO)N)O)C 4.500 42608350;71666150;54531273 COCONUT:(CNP0304327);CHEBI:(137788);LIPIDMAPS:(LMSP01080014);SUPERNATURAL:(SN0462333);MESH:(71666150);PUBCHEM:(42608350 71666150 54531273);PUBMED:(null) 2150629478 310.275 871 14.510 731136004232092519 731118045321143182 11675 +1 4 0.274 0.274 -175.161 0.080 0.117 45.815 C24H45NO5 [M + Na]+ C24H45NNaO5+ KPKYIXDZPFDVDC InChI=1S/C24H45NO5/c26-22(25-21-24(29)30)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-23(27)28/h1-21H2,(H,25,26)(H,27,28)(H,29,30) 22-(Carboxymethylamino)-22-oxodocosanoic acid C(CCCCCCCCCCC(=O)O)CCCCCCCCCC(=O)NCC(=O)O 7.900 137506207 PUBCHEM:(137506207) 2 450.320 871 14.510 731136005637184366 731118045367280530 11676 +1 1 0.564 0.564 -303.910 1.000 1.000 199.287 C26H33NO3 [M + H]+ C26H34NO3+ MZNYKIXDEPFZJF InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28) Endiandramide B CC(C)CNC(=O)C1C2CC3C(C4C1C=CC2C34)CCCC5=CC6=C(C=C5)OCO6 5.600 76165993;56658431;54669854 COCONUT:(CNP0099466);CHEBI:(69318);SUPERNATURAL:(SN0239545);PUBCHEM:(76165993 56658431 54669854);LOTUS:(Q110172945 Q27137660);PUBMED:(null) 271581282 408.254 871 14.510 731136015162448815 731118045413417878 11677 +1 1 0.586 0.586 -59.942 1.000 1.000 249.437 C27H34O [M + H]+ C27H35O+ ZKXAMGOXSHSUMX InChI=1S/C27H34O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h9,11-16,18-19,21H,10,17,20H2,1-6H3 4,9,13-Trimethyl-15-(2,6,6-trimethylcyclohexen-1-yl)pentadeca-2,4,8,10,12,14-hexaen-6-ynal CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC#CC=C(C)C=CC=O)C)C 7.201 21544420;54552521 TeroMol:(TKC099475);PUBCHEM:(21544420 54552521);DSSTox:(DTXSID501106204) 137447342082 375.269 871 14.510 731136189091849144 731118045463749530 11678 +1 1 0.497 0.497 -137.947 1.000 1.000 58.129 C19H38N2O2 [M + H]+ C19H39N2O2+ FCXAURVGURYUII InChI=1S/C19H38N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21-17-19(23)20-2/h3-17H2,1-2H3,(H,20,23)(H,21,22) N-[2-(methylamino)-2-oxoethyl]hexadecanamide CCCCCCCCCCCCCCCC(=O)NCC(=O)NC 6.200 91158521 PUBCHEM:(91158521) 2 327.301 871 14.511 731135998271986489 731118045509886878 11679 +1 1 0.069 0.069 -398.845 0.996 0.807 83.615 C31H61N5O6 [M + H]+ C31H62N5O6+ ASYVMHQLSHAXQT InChI=1S/C31H61N5O6/c1-13-20(6)27(35(10)31(40)25(18(2)3)33-30(39)26(19(4)5)34(8)9)23(41-11)17-24(37)36-16-14-15-22(36)28(42-12)21(7)29(32)38/h18-23,25-28,31,40H,13-17H2,1-12H3,(H2,32,38)(H,33,39) (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-hydroxy-3-methylbutan-2-yl]-2-(dimethylamino)-3-methylbutanamide CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)N)OC)OC)N(C)C(C(C(C)C)NC(=O)C(C(C)C)N(C)C)O 2.900 146256598 PUBCHEM:(146256598) 2 600.469 871 14.513 731136053754240275 731118045556024226 11680 +1 1 0.412 0.412 -79.990 1.000 1.000 207.950 C20H31NO [M + H]+ C20H32NO+ DGNHWXGTSUFJLD InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3 Hexadeca-2E,7Z-Diene-10-Ynoic Acid Pyrrolidide CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1 5.600 162896064 COCONUT:(CNP0163506);SUPERNATURAL:(SN0065141);PUBCHEM:(162896064);LOTUS:(Q104978921 Q104978919) 271581186 302.248 871 14.514 731136054416940317 731118045602161574 11681 +1 1 0.030 0.030 -410.644 1.000 1.000 140.809 C34H42N2O4 [M + H]+ C34H43N2O4+ SYHMSAYQDYUEPQ InChI=1S/C34H42N2O4/c1-34(2,3)40-33(39)36-30(22-25-15-8-5-9-16-25)31(37)23-27(21-24-13-6-4-7-14-24)32(38)35-29-20-12-18-26-17-10-11-19-28(26)29/h4-11,13-17,19,27,29-31,37H,12,18,20-23H2,1-3H3,(H,35,38)(H,36,39) tert-butyl N-[(2S,3S,5S)-5-benzyl-3-hydroxy-6-oxo-1-phenyl-6-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]hexan-2-yl]carbamate CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)C(=O)NC3CCCC4=CC=CC=C34)O 6.200 5327472;5479245;6326373;453008 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5327472 5479245 6326373 453008);PUBMED:(null) 16777282 543.323 871 14.515 731136152911782308 731118045644104618 11682 +1 2 0.032 0.032 -415.727 0.156 0.107 91.380 C35H42N4O7 [M + Na]+ C35H42N4NaO7+ ULTDJFDJCFXHRA InChI=1S/C35H42N4O7/c1-9-22-20(5)33(42)38-27(22)15-26-18(3)24(11-13-31(40)45-7)28(36-26)16-29-25(12-14-32(41)46-8)19(4)30(37-29)17-35(44)21(6)23(10-2)34(43)39-35/h9-10,15-16,20,36-37,44H,2,11-14,17H2,1,3-8H3,(H,39,43) methyl 3-[2-[[5-[(4-ethenyl-2-hydroxy-3-methyl-5-oxo-1H-pyrrol-2-yl)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethylidene-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate CC=C1C(C(=O)N=C1C=C2C(=C(C(=CC3=C(C(=C(N3)CC4(C(=C(C(=O)N4)C=C)C)O)C)CCC(=O)OC)N2)CCC(=O)OC)C)C 2.200 163064249 COCONUT:(CNP0354936);SUPERNATURAL:(SN0170964);PUBCHEM:(163064249) 3145730 653.298 871 14.516 731136048502971612 731118045719602098 11684 +1 1 -Infinity -Infinity -525.088 1.000 0.141 10.709 C32H67N5O [M + H]+ C32H68N5O+ GKFKWLKLZQTCFJ InChI=1S/C32H67N5O/c1-4-7-10-13-14-15-16-17-18-21-26-35-31(38)30(25-24-27-36-32(33)34)37(28-22-19-11-8-5-2)29-23-20-12-9-6-3/h30H,4-29H2,1-3H3,(H,35,38)(H4,33,34,36) (2S)-5-(diaminomethylideneamino)-2-(diheptylamino)-N-dodecylpentanamide CCCCCCCCCCCCNC(=O)C(CCCN=C(N)N)N(CCCCCCC)CCCCCCC 10.100 135363980;135363981 PUBCHEM:(135363980 135363981) 2 538.540 871 14.517 731136006031448951 731118045761545142 11685 +1 1 0.027 0.027 -523.805 1.000 0.996 95.493 C35H44N2O4 [M + H]+ C35H45N2O4+ MNMKWXKMBABJBV InChI=1S/C35H44N2O4/c1-2-3-11-27-25-14-13-24-23-15-17-35(31(24)30(25)33(38)40-27)28(12-7-10-21-8-5-4-6-9-21)41-34(39)32(35)26(23)19-22-16-18-37-29(36)20-22/h11-12,16,20-21,23-24,31,37H,2-10,13-15,17-19,36H2,1H3 CCCC=C1C2=C(C3C(CC2)C4CCC35C(=CCCC6CCCCC6)OC(=O)C5=C4CC7=CCNC(=C7)N)C(=O)O1 6.900 163148678;163148679 COCONUT:(CNP0457007);SUPERNATURAL:(SN0230346);PUBCHEM:(163148678 163148679) 3145730 557.338 871 14.518 731136067134070111 731118045799293882 11686 +1 1 0.038 0.038 -681.996 1.000 1.000 131.329 C37H50N2O5 [M + H]+ C37H51N2O5+ OFTPYJGPLWBPFD InChI=1S/C37H50N2O5/c1-6-7-8-9-10-11-32(40)23-33(41)13-12-28-22-36(44-5)35(42)21-29(28)18-27-19-31(37(38)39-24-27)20-30-17-25(2)16-26(3)34(30)14-15-43-4/h12-13,16-17,19,21-22,24,37,39,42H,6-11,14-15,18,20,23,38H2,1-5H3 CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CNC(C(=C2)CC3=CC(=CC(=C3CCOC)C)C)N)O)OC 6.700 163153502 COCONUT:(CNP0459948);SUPERNATURAL:(SN0264241);PUBCHEM:(163153502) 3145730 603.380 871 14.518 731136018354314201 731118045837042622 11687 +1 1 0.138 0.138 -322.719 1.000 0.980 23.125 C23H29NO2 [M + Na]+ C23H29NNaO2+ WXKUJCFXYADAKF InChI=1S/C23H29NO2/c1-2-23(25)21-9-11-22(12-10-21)26-18-6-15-24-16-13-20(14-17-24)19-7-4-3-5-8-19/h3-5,7-12,20H,2,6,13-18H2,1H3 Propiophenone, 4'-(3-(4-phenylpiperidino)propoxy)- CCC(=O)C1=CC=C(C=C1)OCCCN2CCC(CC2)C3=CC=CC=C3 4.700 3050230 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3050230);DSSTox:(DTXSID10216190) 137506062338 374.210 871 14.521 731136049656405235 731118045874791362 11688 +1 1 0.218 0.218 -265.177 1.000 1.000 154.899 C23H29NO2 [M + H]+ C23H30NO2+ GNSJLHJUKJLCHK InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25) 4-(cis-4-Menthan-8-yloxy)benzanilide CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3 6.000 134935 TeroMol:(TKC084321);BloodExposome:(134935);MESH:(134935);PUBCHEM:(134935);PUBMED:(null) 12582982 352.227 871 14.521 731136067373145451 731118045912540102 11689 +1 1 0.285 0.285 -149.185 1.000 1.000 151.197 C21H37NO2 [M + H]+ C21H38NO2+ DNFMEPZINGTXDR InChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20-23/h7-8,10-11,13-14,23H,2-6,9,12,15-20H2,1H3,(H,22,24) (6Z,9Z,12Z)-N-(2-hydroxyethyl)nonadeca-6,9,12-trienamide CCCCCCC=CCC=CCC=CCCCCC(=O)NCCO 5.500 58611784 PUBCHEM:(58611784) 2 336.290 871 14.522 731136095781166810 731118045954483146 11690 +1 1 0.735 0.735 -68.562 1.000 1.000 164.961 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 871 14.523 731136023098072114 731118046034174930 11692 +1 1 0.327 0.327 -462.886 1.000 0.010 43.221 C48H70N2O6 [M + H]+ C48H71N2O6+ BXHWFRLXLZRRMJ InChI=1S/C48H70N2O6/c1-33-15-41(45(51)43(17-33)47-25-35-19-36(26-47)21-37(20-35)27-47)31-49-3-7-53-11-13-55-9-5-50(6-10-56-14-12-54-8-4-49)32-42-16-34(2)18-44(46(42)52)48-28-38-22-39(29-48)24-40(23-38)30-48/h15-18,35-40,51-52H,3-14,19-32H2,1-2H3 2,2'-[(1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane-7,16-diyl)bismethylene]bis[4-methyl-6-(1-adamantyl)phenol] CC1=CC(=C(C(=C1)C23CC4CC(C2)CC(C4)C3)O)CN5CCOCCOCCN(CCOCCOCC5)CC6=C(C(=CC(=C6)C)C78CC9CC(C7)CC(C9)C8)O 9.300 100978286 PUBCHEM:(100978286) 2 771.531 872 14.526 731136019130260465 731118046071923670 11693 +1 1 0.107 0.107 -592.624 1.000 1.000 118.636 C41H50N2O7 [M + Na]+ C41H50N2NaO7+ VMUOZUXHMIPEML InChI=1S/C41H50N2O7/c42-24-49-35-19-26(9-13-32(35)45)8-11-29(44)21-33(46)30-12-10-27-20-28(18-25-6-2-1-3-7-25)37(30)31-22-34(47)39(48)40(38(27)31)50-36-14-17-43-23-41(36)15-4-5-16-41/h1-3,6-7,9-10,12-13,19,22,27-28,30,33,36-37,43,45-48H,4-5,8,11,14-18,20-21,23-24,42H2 5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-(3-{7-azaspiro[4.5]decan-10-yloxy}-13-benzyl-4,5-dihydroxytricyclo[6.3.2.0²,⁷]trideca-2,4,6,10-tetraen-9-yl)-1-hydroxypentan-3-one C1CCC2(C1)CNCCC2OC3=C4C5CC(C(C4=CC(=C3O)O)C(C=C5)C(CC(=O)CCC6=CC(=C(C=C6)O)OCN)O)CC7=CC=CC=C7 5.600 163023652;163023653;163023654 COCONUT:(CNP0300749);SUPERNATURAL:(SN0394497);PUBCHEM:(163023652 163023653 163023654) 3145730 705.354 872 14.532 731136053691325704 731118046122255322 11694 +1 1 0.405 0.405 -119.408 1.000 1.000 184.375 C22H33NO [M + H]+ C22H34NO+ TWBUZSGAPOMQHC InChI=1S/C22H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h10-13,16-19,21H,4-7,14-15,20H2,1-3H3,(H,23,24) Octadeca-2E,4E,8E,10Z-Tetraene-12-Ynoic Acid Isobutylamide CCCCCC#CC=CC=CCCC=CC=CC(=O)NCC(C)C 6.700 86080848 COCONUT:(CNP0285570);SUPERNATURAL:(SN0361579);PUBCHEM:(86080848);LOTUS:(Q105265704 Q105265706 Q105265705 Q105265702) 271581186 328.264 872 14.534 731136007348460409 731118046206141410 11696 +1 1 0.079 0.079 -565.615 1.000 0.909 28.830 C41H44N2O6 [M + Na]+ C41H44N2NaO6+ GRNIIDHVCJYQIT InChI=1S/C41H44N2O6/c1-49-41(48)31-17-10-15-29(20-31)21-33-23-34(22-28-13-6-3-7-14-28)43(40(33)47)26-35(44)24-32(19-27-11-4-2-5-12-27)39(46)42-38-36-18-9-8-16-30(36)25-37(38)45/h2-18,20,32-35,37-38,44-45H,19,21-26H2,1H3,(H,42,46) methyl 3-[[(3S,5R)-5-benzyl-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzoate COC(=O)C1=CC=CC(=C1)CC2CC(N(C2=O)CC(CC(CC3=CC=CC=C3)C(=O)NC4C(CC5=CC=CC=C45)O)O)CC6=CC=CC=C6 5.600 16075424;18293405;44395214 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16075424 18293405 44395214);PUBMED:(null) 16777282 683.310 872 14.535 731136015439272890 731118046285833194 11698 +1 1 0.007 0.007 -281.115 1.000 1.000 164.200 C19H34FNO2 [M + Na]+ C19H34FNNaO2+ XJRKCQCGTHXUMU InChI=1S/C19H34FNO2/c1-22-17-6-8-18(9-7-17)23-13-15-12-21-11-10-19(15)14-2-4-16(20)5-3-14/h14-19,21H,2-13H2,1H3 4-(4-Fluorocyclohexyl)-3-[(4-methoxycyclohexyl)oxymethyl]piperidine COC1CCC(CC1)OCC2CNCCC2C3CCC(CC3)F 3.400 140443401 PUBCHEM:(140443401) 2 350.246 872 14.535 731136016768867280 731118046369719282 11700 +1 1 0.089 0.089 -595.539 1.000 0.993 109.889 C41H44N2O6 [M + H]+ C41H45N2O6+ BHSZOIPZPGAFCX InChI=1S/C41H44N2O6/c1-27-7-9-28(10-8-27)21-41(37(44)48-40(4,5)49-38(41)45)22-29-11-15-34(16-12-29)43-24-31-20-33(14-18-36(31)47-26-43)39(2,3)32-13-17-35-30(19-32)23-42(6)25-46-35/h7-20H,21-26H2,1-6H3 2,2-Dimethyl-5-[[4-[6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]-5-[(4-methylphenyl)methyl]-1,3-dioxane-4,6-dione CC1=CC=C(C=C1)CC2(C(=O)OC(OC2=O)(C)C)CC3=CC=C(C=C3)N4CC5=C(C=CC(=C5)C(C)(C)C6=CC7=C(C=C6)OCN(C7)C)OC4 8.700 156626688 PUBCHEM:(156626688) 2 661.328 872 14.535 731136021567151122 731118046248084454 11697 +1 1 0.081 0.081 -587.098 1.000 0.970 93.794 C44H50N2O8 [M + H]+ C44H51N2O8+ LJTMHDPNMDQLSW InChI=1S/C44H50N2O8/c1-53-41-20-26(8-16-38(41)49)7-15-37(48)35-19-27-17-18-45-43(21-27)46-36-14-10-29-22-31(47)11-13-33(29)34(36)12-9-28(23-39(35)50)30-24-40(51)44(52)42(25-30)54-32-5-3-2-4-6-32/h8,10-11,13-14,16-17,20-22,24-25,28,32,35,37,45-49,51-52H,2-7,9,12,15,18-19,23H2,1H3 COC1=C(C=CC(=C1)CCC(C2CC3=CCNC(=C3)NC4=C(CCC(CC2=O)C5=CC(=C(C(=C5)OC6CCCCC6)O)O)C7=C(C=C4)C=C(C=C7)O)O)O 8.600 163145438;163145439 COCONUT:(CNP0455010);SUPERNATURAL:(SN0207377);PUBCHEM:(163145438 163145439) 3145730 735.364 872 14.535 731136081713471002 731118046327776238 11699 +1 1 0.112 0.112 -467.494 1.000 0.880 86.211 C46H70N2O4 [M + H]+ C46H71N2O4+ IMTKVYRXGVSOOT InChI=1S/C46H70N2O4/c1-28(2)30-23-35(47-51-45(43(16,17)18)24-31(39(4,5)6)37(49)32(25-45)40(7,8)9)29(3)22-36(30)48-52-46(44(19,20)21)26-33(41(10,11)12)38(50)34(27-46)42(13,14)15/h22-28H,1-21H3 2,4,6-tritert-butyl-4-[(E)-[(4E)-5-methyl-2-propan-2-yl-4-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino]oxycyclohexa-2,5-dien-1-one CC1=CC(=NOC2(C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(=CC1=NOC3(C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)C 13.400 9615308;6533888;5044827 PUBCHEM:(9615308 6533888 5044827) 2 715.542 872 14.537 731136019520330746 731118046411662326 11701 +1 1 0.066 0.066 -275.895 1.000 1.000 95.451 C24H37NO3 [M + H]+ C24H38NO3+ OIAUKTOULVTMEH InChI=1S/C24H37NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h15-16,19H,1-14,17-18,20H2 13-(1,3-Benzodioxol-5-yl)-1-pyrrolidin-1-yltridecan-1-one C1CCN(C1)C(=O)CCCCCCCCCCCCC2=CC3=C(C=C2)OCO3 7.100 10715270 PUBCHEM:(10715270) 2 388.285 872 14.537 731136022540229671 731118046453605370 11702 +1 1 0.486 0.486 -176.131 1.000 1.000 99.683 C26H44N2O3 [M + H]+ C26H45N2O3+ ZZOZULAFKBHGPG InChI=1S/C26H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(29)28-22-23-17-18-24(31-20-19-27)25(21-23)30-2/h8-9,17-18,21H,3-7,10-16,19-20,22,27H2,1-2H3,(H,28,29) N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexadec-9-enamide CCCCCCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)OCCN)OC 6.400 67825271;54574475 PUBCHEM:(67825271 54574475) 2 433.343 873 14.543 731136025253944392 731118046495548414 11703 +1 1 0.199 0.199 -234.492 1.000 1.000 126.353 C32H42O6 [M + H]+ C32H43O6+ RWRJVOMMSNVCOF InChI=1S/C32H42O6/c1-6-7-8-9-10-11-12-13-14-15-25(34)38-29-20(2)18-31-21(3)16-24-26(30(24,4)5)23(28(31)36)17-22(19-33)27(35)32(29,31)37/h8-15,17-18,21,23-24,26-27,29,33,35,37H,6-7,16,19H2,1-5H3 5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl dodeca-2,4,6,8-tetraenoate CCCC=CC=CC=CC=CC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C 4.500 162868233;123375995;117837014 COCONUT:(CNP0132100);TeroMol:(TKC009555 TKC164776);SUPERNATURAL:(SN0337228);PUBCHEM:(162868233 123375995 117837014) 11534338 523.306 873 14.544 731136042844855479 731118046537491458 11704 +1 1 0.130 0.130 -217.007 1.000 0.970 159.157 C33H46O7 [M + H]+ C33H47O7+ LJZCBZHTBRRKCW InChI=1S/C33H46O7/c1-19(2)30-22(5)13-14-32(40-30)17-26-16-25(39-32)12-11-21(4)29(35)20(3)9-8-10-24(7)33(37)18-28(34)23(6)15-27(33)31(36)38-26/h8-11,13-15,19-20,22,25-27,29-30,35,37H,12,16-18H2,1-7H3 9',15'-dihydroxy-5,6',10',14',16'-pentamethyl-6-(propan-2-yl)-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraene-3',7'-dione CC1C=CC=C(C2(CC(=O)C(=CC2C(=O)OC3CC(CC=C(C1O)C)OC4(C3)C=CC(C(O4)C(C)C)C)C)O)C 4.300 5282007;102420736;78382058 COCONUT:(CNP0272881);CHEBI:(138850);KEGG:(C11961);PUBCHEM:(5282007 102420736 78382058) 2097442 555.332 873 14.544 731136061010386248 731118046579434502 11705 +1 1 0.093 0.093 -478.606 1.000 1.000 246.665 C35H53NO7 [M + H]+ C35H54NO7+ OBNXRYQHJAIQNO InChI=1S/C35H53NO7/c1-20(15-22(37)16-21(2)31(42)43)23-17-28(41)33(4)29-24(38)18-26-32(3,13-14-36-5)27(40)9-12-34(26)10-7-6-8-11-35(23,33)19-25(39)30(29)34/h16,20,22-24,26,28,36-38,41H,6-15,17-19H2,1-5H3,(H,42,43) 6-{4,7-dihydroxy-5,10-dimethyl-10-[2-(methylamino)ethyl]-11,21-dioxopentacyclo[12.5.3.0¹,⁵.0⁶,²².0⁹,¹⁴]docos-6(22)-en-2-yl}-4-hydroxy-2-methylhept-2-enoic acid CC(CC(C=C(C)C(=O)O)O)C1CC(C2(C13CCCCCC45CCC(=O)C(C4CC(C2=C5C(=O)C3)O)(C)CCNC)C)O 1.000 162828053;162828054 COCONUT:(CNP0091115);TeroMol:(TKC158279);PUBCHEM:(162828053 162828054) 10485762 600.391 873 14.544 731136066572033363 731118046663320590 11707 +1 1 0.022 0.058 -397.750 1.000 0.500 186.834 C33H49NO7 [M + H]+ C33H50NO7+ GBDRWAMVZYSZPP InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41) CC(CCC(=O)NC(CC1=CC(=C(C=C1)O)O)C(=O)O)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C 5.500 163130762;163130763;156963136 COCONUT:(CNP0445744);HMDB:(HMDB0242407);MiMeDB:(MMDBc0057252);SUPERNATURAL:(SN0100968);PUBCHEM:(163130762 163130763 156963136) 1076887562 572.359 873 14.544 731136084754341455 731118046621377546 11706 +1 1 0.996 0.996 -127.289 1.000 1.000 140.577 C25H37NO3 [M + H]+ C25H38NO3+ KESXSTIZZYHNCT InChI=1S/C25H37NO3/c1-21(2)19-26-25(27)15-13-11-9-7-5-3-4-6-8-10-12-14-22-16-17-23-24(18-22)29-20-28-23/h11-14,16-18,21H,3-10,15,19-20H2,1-2H3,(H,26,27) (3E,13E)-14-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)tetradeca-3,13-dienamide CC(C)CNC(=O)CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.400 10905431 PUBCHEM:(10905431) 2 400.285 873 14.546 731136028710050910 731118046701069330 11708 +1 1 0.069 0.069 -325.252 1.000 0.999 37.500 C33H46O7 [M + Na]+ C33H46NaO7+ LJZCBZHTBRRKCW InChI=1S/C33H46O7/c1-19(2)30-22(5)13-14-32(40-30)17-26-16-25(39-32)12-11-21(4)29(35)20(3)9-8-10-24(7)33(37)18-28(34)23(6)15-27(33)31(36)38-26/h8-11,13-15,19-20,22,25-27,29-30,35,37H,12,16-18H2,1-7H3 9',15'-dihydroxy-5,6',10',14',16'-pentamethyl-6-(propan-2-yl)-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraene-3',7'-dione CC1C=CC=C(C2(CC(=O)C(=CC2C(=O)OC3CC(CC=C(C1O)C)OC4(C3)C=CC(C(O4)C(C)C)C)C)O)C 4.300 5282007;102420736;78382058 COCONUT:(CNP0272881);CHEBI:(138850);KEGG:(C11961);PUBCHEM:(5282007 102420736 78382058) 2097442 577.315 873 14.548 731136025031646269 731118046743012374 11709 +1 1 0.058 0.058 -569.739 1.000 0.993 86.549 C35H33NO6 [M + H]+ C35H34NO6+ PVTAADCIMIMSFN InChI=1S/C35H33NO6/c1-21-26(14-15-29(37)36-18-16-35(17-19-36,34(39)40)25-12-8-5-9-13-25)33(38)42-31-22(2)32-28(20-27(21)31)30(23(3)41-32)24-10-6-4-7-11-24/h4-13,20H,14-19H2,1-3H3,(H,39,40) 4-phenyl-1-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid CC1=C(C(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)C4=CC=CC=C4)C)CCC(=O)N5CCC(CC5)(C6=CC=CC=C6)C(=O)O 5.800 3726748 COCONUT:(CNP0128423);SUPERNATURAL:(SN0296422);PUBCHEM:(3726748) 3145730 564.239 873 14.548 731136030941420656 731118046780761114 11710 +1 1 0.055 0.055 -388.975 1.000 1.000 37.657 C40H44N2O6 [M + Na]+ C40H44N2NaO6+ GQKBYZPVKVXMJL InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48) (2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-YL]-2,5-bis(2-phenylethyl)hexanediamide C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O 5.200 5327434;102303146;69272666;449129;489758;489761;46936462;44343021 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00069675);PUBCHEM:(5327434 102303146 69272666 449129 489758 489761 46936462 44343021);PUBMED:(null) 17039426 671.310 873 14.548 731136068207811958 731118046864647202 11712 +1 1 0.032 0.032 -498.264 1.000 1.000 189.302 C40H44N2O6 [M + H]+ C40H45N2O6+ GQKBYZPVKVXMJL InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48) (2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-YL]-2,5-bis(2-phenylethyl)hexanediamide C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O 5.200 5327434;102303146;69272666;449129;489758;489761;46936462;44343021 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00069675);PUBCHEM:(5327434 102303146 69272666 449129 489758 489761 46936462 44343021);PUBMED:(null) 17039426 649.328 873 14.548 731136077749853624 731118046826898462 11711 +1 1 -Infinity -Infinity -466.579 0.999 0.927 30.969 C29H57N5O5 [M + H]+ C29H58N5O5+ LZINMLFZLLCBFX InChI=1S/C29H57N5O5/c1-20(2)30-16-13-26(33-21(3)4)29(37)32-15-9-11-27(35)31-14-10-12-28(36)34-18-25(39-23(7)8)17-24(34)19-38-22(5)6/h20-26,30,33H,9-19H2,1-8H3,(H,31,35)(H,32,37) (2R)-N-[4-oxo-4-[[4-oxo-4-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]butyl]amino]butyl]-2,4-bis(propan-2-ylamino)butanamide CC(C)NCCC(C(=O)NCCCC(=O)NCCCC(=O)N1CC(CC1COC(C)C)OC(C)C)NC(C)C 1.700 156624001 PUBCHEM:(156624001) 2 556.443 873 14.551 731136026654841938 731118046914978854 11713 +1 1 0.108 0.108 -75.790 1.000 1.000 176.315 C15H24O [M - H2O + H]+ C15H23+ VMTKSTKUXUTCLL InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,16H,7-11H2,2-5H3 CC1=C(C(CCC1)(C)C)CCC(C)(C#C)O 3.100 1551451;1755742;223682 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247843);BloodExposome:(1551451);PUBCHEM:(1551451 1755742 223682);DSSTox:(DTXSID20279175);PUBMED:(null) 137459925066 203.180 873 14.552 731136028038962265 731118046956921898 11714 +1 1 0.035 0.051 -443.648 1.000 1.000 111.012 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 874 14.560 731136069801647506 731118047003059246 11715 +1 1 0.877 0.877 -86.055 1.000 1.000 230.589 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 874 14.561 731136031683812476 731118047045002290 11716 +1 1 0.028 0.120 -174.038 1.000 1.000 195.019 C16H23NO [M + H]+ C16H24NO+ RYVZYACBVYKUHD InChI=1S/C16H23NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h12-13,15H,8-11,14H2,1-3H3,(H,17,18) N-(2-methylpropyl)dodec-2-en-8,10-diynamide CC#CC#CCCCCC=CC(=O)NCC(C)C 4.200 73030614;11615704 COCONUT:(CNP0342741);SUPERNATURAL:(SN0338993);PUBCHEM:(73030614 11615704);LOTUS:(Q105248177 Q105248179);PUBMED:(null) 271581250 246.185 874 14.564 731136068329446785 731118047191802934 11717 +1 1 0.045 0.045 -451.038 1.000 1.000 64.824 C33H55NO2 [M + H]+ C33H56NO2+ FSPMHPSPUSENSR InChI=1S/C33H55NO2/c1-27(2)18-19-30(17-11-4-8-14-28-12-6-3-7-13-28)20-22-31(24-25-34)32(26-33(35)36)23-21-29-15-9-5-10-16-29/h4-5,9-11,15-16,27-28,30-32H,3,6-8,12-14,17-26,34H2,1-2H3,(H,35,36) 4-(2-azaniumylethyl)-12-cyclohexyl-7-(3-methylbutyl)-3-(2-phenylethyl)dodec-9-enoate CC(C)CCC(CCC(CCN)C(CCC1=CC=CC=C1)CC(=O)O)CC=CCCC2CCCCC2 8.100 162808871;162808872;162808873 COCONUT:(CNP0051935);SUPERNATURAL:(SN0094473);PUBCHEM:(162808871 162808872 162808873) 3145730 498.431 874 14.571 731136032132603008 731118047237940282 11718 +1 1 0.085 0.085 -757.652 1.000 1.000 34.030 C42H46N2O7 [M + Na]+ C42H46N2NaO7+ LWVPJECZYQKPFA InChI=1S/C42H46N2O7/c1-48-38-20-27(8-12-36(38)47)42-40(50-24-44-29-5-3-2-4-6-29)22-33-34-19-28(18-25-7-11-35-26(17-25)13-14-43-35)32-21-30(46)9-10-31(32)41(34)39(49-16-15-45)23-37(33)51-42/h7-13,17,20-21,23,28-29,40,42,44-47H,2-6,14-16,18-19,22,24H2,1H3 COC1=C(C=CC(=C1)C2C(CC3=C4CC(C5=C(C4=C(C=C3O2)OCCO)C=CC(=C5)O)CC6=CC7=CCN=C7C=C6)OCNC8CCCCC8)O 6.000 163146804;163146805 COCONUT:(CNP0455861);SUPERNATURAL:(SN0217606);PUBCHEM:(163146804 163146805) 3145730 713.320 874 14.572 731136039313251498 731118047279883326 11719 +1 1 0.762 0.575 -67.136 1.000 1.000 117.182 C18H35NO [M + H]+ C18H36NO+ FATBGEAMYMYZAF InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20) Oleamide CCCCCCCCC=CCCCCCCCC(=O)N 6.600 5283387;5353370;154302321;148920514;1930;117642701;117065529 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002117 HMDB0247607);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1930 5283387 5353370);LIPIDMAPS:(LMFA08010004 LMFA08010011);SUPERNATURAL:(SN0080638);HSDB:(301-02-0);MESH:(1930 5283387 5353370);FooDB:(FDB012436);PUBCHEM:(5283387 5353370 154302321 148920514 1930 117642701 117065529);GNPS:(CCMSLIB00003139836);MACONDA:(CON00053);COCONUT:(CNP0300480);NORMAN:(NS00006123 NS00071116 NS00076579 NS00076664 NS00102378);METACYC:(CPD6666-1);CHEBI:(165592 116314);KEGG:(C19670);DSSTox:(DTXSID6027137 DTXSID60859314 DTXSID901017170);LOTUS:(Q27094678 Q27459975 Q4370);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 140651011950 282.280 874 14.573 731136054614072609 731118047321826370 11720 +1 1 0.102 0.102 -803.263 1.000 1.000 152.027 C42H46N2O7 [M + H]+ C42H47N2O7+ LWVPJECZYQKPFA InChI=1S/C42H46N2O7/c1-48-38-20-27(8-12-36(38)47)42-40(50-24-44-29-5-3-2-4-6-29)22-33-34-19-28(18-25-7-11-35-26(17-25)13-14-43-35)32-21-30(46)9-10-31(32)41(34)39(49-16-15-45)23-37(33)51-42/h7-13,17,20-21,23,28-29,40,42,44-47H,2-6,14-16,18-19,22,24H2,1H3 COC1=C(C=CC(=C1)C2C(CC3=C4CC(C5=C(C4=C(C=C3O2)OCCO)C=CC(=C5)O)CC6=CC7=CCN=C7C=C6)OCNC8CCCCC8)O 6.000 163146804;163146805 COCONUT:(CNP0455861);SUPERNATURAL:(SN0217606);PUBCHEM:(163146804 163146805) 3145730 691.338 875 14.575 731136043956346050 731118047359575110 11721 +1 1 0.486 0.486 -212.059 1.000 1.000 214.623 C19H33NO [M + H]+ C19H34NO+ ARLNCELWGQDJPO InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3 1-[(2E,4E)-Tetradecadienoyl]Piperidine CCCCCCCCCC=CC=CC(=O)N1CCCCC1 6.300 21634290;11130083;71365554 COCONUT:(CNP0266874);SUPERNATURAL:(SN0013379);PUBCHEM:(21634290 11130083 71365554);DSSTox:(DTXSID90788961);LOTUS:(Q104917403);PUBMED:(null) 137710534722 292.264 875 14.577 731136045629873357 731118047401518154 11722 +1 1 0.363 0.363 -208.840 1.000 1.000 60.414 C26H54NO7P [M + H]+ C26H55NO7P+ IHNKQIMGVNPMTC InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/p+1 2-Lysophosphatidylcholine CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O 6.700 5313984;136212659;136212660;10436817;86556;86557;497299;497300;164516788;164516789 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0010384 HMDB0258493);MiMeDB:(MMDBc0000632);BloodExposome:(497300 497299 86556);LIPIDMAPS:(LMGP01050026);SUPERNATURAL:(SN0145805);MESH:(86556 497299 497300);FooDB:(FDB027535);PUBCHEM:(5313984 136212659 136212660 10436817 86556 86557 497299 497300 164516788 164516789);GNPS:(CCMSLIB00003139075);METACYC:(CPD-8345);CHEBI:(73858);DSSTox:(DTXSID101284177 DTXSID80938413);LOTUS:(Q27071327);YMDB:(YMDB01187);PUBCHEMANNOTATIONDRUG;LIPID:(LPC(18:0));PUBMED 145816098926 524.372 875 14.583 731136039829150901 731118047439266894 11723 +1 1 0.241 0.241 -288.078 1.000 1.000 53.618 C27H53N5O4 [M + H]+ C27H54N5O4+ DUQSNXXXHMRDTD InChI=1S/C27H53N5O4/c1-34-25-6-2-22(3-7-25)23-20-28-27(29-21-23)30-24-4-8-26(9-5-24)36-18-15-32-12-10-31(11-13-32)14-17-35-19-16-33/h22-30,33H,2-21H2,1H3 2-[2-[4-[2-[4-[[5-(4-Methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]piperazin-1-yl]ethoxy]ethanol COC1CCC(CC1)C2CNC(NC2)NC3CCC(CC3)OCCN4CCN(CC4)CCOCCO 0.800 140515912 PUBCHEM:(140515912) 2 512.416 875 14.583 731136046837832917 731118047477015634 11724 +1 1 0.327 0.327 -269.318 0.980 0.139 194.625 C28H40O4 [M + Na]+ C28H40NaO4+ BOYWFEHAUNZTHN InChI=1S/C28H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-23-26-24-31-28(32-26)25-20-17-16-18-21-25/h3-4,6-7,9-10,16-18,20-21,26,28H,2,5,8,11-15,19,22-24H2,1H3 [(2R,4S)-2-phenyl-1,3-dioxolan-4-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate CCC=CCC=CCC=CCCCCCCCC(=O)OCC1COC(O1)C2=CC=CC=C2 7.400 53438736;49850739;49850740;90473607 SUPERNATURAL:(SN0031477);PUBCHEM:(53438736 49850739 49850740 90473607);DSSTox:(DTXSID10701475) 137440002050 463.283 875 14.583 731136052932156670 731118047514764374 11725 +1 1 0.546 0.546 -199.670 1.000 0.902 153.865 C19H19NO3 [M + H]+ C19H20NO3+ OPOVUMHLMNPXPL InChI=1S/C19H19NO3/c21-18-14-7-3-2-6-13(14)8-9-16-17(18)15(12-23-16)19(22)20-10-4-1-5-11-20/h2-3,6-7,12H,1,4-5,8-11H2 Piperidine, 1-((9,10-dihydro-4-oxo-4H-benzo(4,5)cyclohepta(1,2-b)furan-3-yl)carbonyl)- C1CCN(CC1)C(=O)C2=COC3=C2C(=O)C4=CC=CC=C4CC3 3.100 3068507 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3068507);DSSTox:(DTXSID00232405) 137506062338 310.144 875 14.584 731136048989510886 731118047569290330 11726 +1 1 0.613 0.613 -271.467 1.000 0.998 29.824 C25H33NO3 [M + K]+ C25H33KNO3+ AVGVCMDFODSDCK InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2 Piperchabamide C C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.500 75029816;44454018 COCONUT:(CNP0122229);CHEBI:(181526);SUPERNATURAL:(SN0016322);PUBCHEM:(75029816 44454018);LOTUS:(Q104919488 Q104919487);GNPS:(CCMSLIB00000847003);PUBMED:(null) 271585378 434.210 875 14.587 731136056333737251 731118047602844766 11727 +1 1 -Infinity -Infinity -300.710 1.000 1.000 42.740 C36H75N3O2 [M + H]+ C36H76N3O2+ GYCSYLCUAAYBTN InChI=1S/C36H76N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-39(40)41-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,37H2,1-2H3,(H,38,40)/q+1 1-Aminooctadecoxy-(octadecylamino)-oxoazanium CCCCCCCCCCCCCCCCCCN[N+](=O)OC(CCCCCCCCCCCCCCCCC)N 17.300 88370851 PUBCHEM:(88370851) 2 582.594 875 14.587 731136049425718513 731118047657370722 11728 +1 1 0.061 0.061 -405.125 1.000 0.957 91.205 C22H36N2O3 [M + Na]+ C22H36N2NaO3+ SZEUEWJWYNLAHP InChI=1S/C22H36N2O3/c1-3-4-5-12-21(27)23-13-8-15-24-14-7-10-18(24)16-20(26)22-17(2)9-6-11-19(22)25/h6,11,17-18,22H,3-5,7-10,12-16H2,1-2H3,(H,23,27) N-[3-[2-[2-[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl]-2-oxoethyl]pyrrolidin-1-yl]propyl]hexanamide CCCCCC(=O)NCCCN1CCCC1CC(=O)C2C(CC=CC2=O)C 3.400 101838229;101838230;101838231;101838232;24762739 MESH:(101838229 101838231);PUBCHEM:(101838229 101838230 101838231 101838232 24762739);PUBMED:(null) 70 399.263 876 14.594 731136057516530992 731118047699313766 11729 +1 2 0.086 0.086 -257.741 0.012 0.176 232.612 C38H58O4 [M + Na]+ C38H58NaO4+ VCWNQEKDCQZDPJ InChI=1S/C38H58O4/c1-34-15-11-24(39)19-22(34)5-7-26-29(34)13-17-36(3)30(26)14-18-38(36,42)32-21-25(40)20-23-6-8-27-28-9-10-33(41)35(28,2)16-12-31(27)37(23,32)4/h5-6,24-33,39-42H,7-21H2,1-4H3 (8R,9R,10S,13S,14S)-1-[(8R,9R,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol CC12CCC3C(C1CCC2O)CC=C4C3(C(CC(C4)O)C5(CCC6C5(CCC7C6CC=C8C7(CCC(C8)O)C)C)O)C 6.200 57466126 BloodExposome:(57466126);PUBCHEM:(57466126);PUBMED:(null) 4194370 601.422 876 14.595 731136070472736157 731118047770616938 11730 +1 1 0.475 0.475 -93.858 1.000 1.000 33.134 C34H68N2O2 [M + H]+ C34H69N2O2+ UAXZKOFYXXDTFH InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38) Hexadecanamide, N,N'-1,2-ethanediylbis- CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC 13.500 154102404;79654 NORMAN:(NS00019611);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(154102404 79654);DSSTox:(DTXSID4029272) 137506324482 537.536 876 14.596 731136056459566382 731118047892251762 11732 +1 1 0.999 0.999 -6.630 1.000 1.000 188.312 C25H33NO3 [M + H]+ C25H34NO3+ AVGVCMDFODSDCK InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2 Piperchabamide C C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.500 75029816;44454018 COCONUT:(CNP0122229);CHEBI:(181526);SUPERNATURAL:(SN0016322);PUBCHEM:(75029816 44454018);LOTUS:(Q104919488 Q104919487);GNPS:(CCMSLIB00000847003);PUBMED:(null) 271585378 396.254 876 14.596 731136080807501325 731118047955166326 11733 +1 1 0.107 0.107 -360.511 1.000 1.000 245.729 C28H55N7O7 [M + H]+ C28H56N7O7+ ZVEZCCWWYGDFFQ InChI=1S/C28H55N7O7/c1-16(2)14-21(26(39)34-22(28(41)42)15-17(3)4)33-25(38)20(11-7-9-13-30)32-27(40)23(18(5)36)35-24(37)19(31)10-6-8-12-29/h16-23,36H,6-15,29-31H2,1-5H3,(H,32,40)(H,33,38)(H,34,39)(H,35,37)(H,41,42) [(2S)-6-azaniumyl-1-[[(2S,3R)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]azanium CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N -0.560 78225728;71296062 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(78225728 71296062);PUBMED:(null) 16777282 602.426 876 14.597 731136069210250630 731118048085189758 11736 +1 1 0.164 0.164 -298.794 0.671 0.074 43.177 C37H55NO [M + H]+ C37H56NO+ KOEJVWMEZQGDFE InChI=1S/C37H55NO/c1-10-34-35(31(8)38-24-26(2)3)30(7)37(22-16-15-21-36(34,9)25-37)23-33-20-19-32(28(5)29(33)6)18-14-12-11-13-17-27(4)39/h10,19-20,26,38H,1,7-8,11-18,21-25H2,2-6,9H3 8-[4-[[(6S)-7-ethenyl-6-methyl-9-methylidene-8-[1-(2-methylpropylamino)ethenyl]-1-bicyclo[4.3.1]dec-7-enyl]methyl]-2,3-dimethylphenyl]octan-2-one CC1=C(C=CC(=C1C)CC23CCCCC(C2)(C(=C(C3=C)C(=C)NCC(C)C)C=C)C)CCCCCCC(=O)C 10.700 144704413 PUBCHEM:(144704413) 2 530.436 876 14.597 731136071634558376 731118049154737282 11737 +1 1 0.053 0.094 -285.710 1.000 1.000 54.650 C31H41NO3 [M + H]+ C31H42NO3+ DHEJKONKJWLHGP InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34) 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC 9.500 122566 NORMAN:(NS00029229);PUBCHEM:(122566);DSSTox:(DTXSID7067661) 137439215618 476.316 876 14.599 731136073647824300 731118049276372102 11738 +1 1 0.482 0.482 -51.627 0.812 0.500 208.840 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 876 14.600 731136078332861891 731118049347675274 11739 +1 1 0.026 0.026 -693.998 1.000 0.999 263.644 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.418 876 14.600 731136089955278456 731118049469310094 11740 +1 1 0.417 0.417 -39.923 1.000 0.332 242.457 C40H54O3 [M - H2O + H]+ C40H53O2+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 565.405 876 14.600 731136079318523351 731118049536418962 11741 +1 1 0.040 0.040 -405.970 1.000 1.000 203.117 C33H59N3O3 [M + K]+ C33H59KN3O3+ YQIYSDNENIVBIR InChI=1S/C33H59N3O3/c1-21(26(19-37)35-4)7-5-8-22-13-25-29-23(9-10-24(36-29)18-34-3)15-33-27(16-31(25,33)14-22)32(39)12-6-11-30(2,20-32)17-28(33)38/h21-29,34-39H,5-20H2,1-4H3 6-[6-hydroxy-4-methyl-5-(methylamino)hexyl]-19-methyl-11-[(methylamino)methyl]-10-azahexacyclo[17.3.1.0²,¹⁶.0⁴,⁸.0⁴,¹⁶.0⁹,¹⁴]tricosane-1,17-diol CC(CCCC1CC2C3C(CCC(N3)CNC)CC45C2(C1)CC4C6(CCCC(C6)(CC5O)C)O)C(CO)NC 4.100 163100281;163100282 COCONUT:(CNP0421086);SUPERNATURAL:(SN0457471);PUBCHEM:(163100281 163100282) 3145730 584.419 876 14.600 731136099434405651 731118049582556310 11742 +1 1 0.290 0.290 -59.861 1.000 1.000 272.412 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.411 876 14.601 731136079926697459 731118049670636702 11744 +1 1 0.721 0.721 -144.516 1.000 1.000 251.842 C29H38O3 [M + H]+ C29H39O3+ RDWGFOQOZANCPB InChI=1S/C29H38O3/c1-17-18-8-9-21-27(5,19(18)14-20(30)24(17)32)11-13-29(7)22-15-25(2,3)23(31)16-26(22,4)10-12-28(21,29)6/h8-9,14,22,32H,10-13,15-16H2,1-7H3 3-hydroxy-4,6b,8a,11,11,12b,14a-heptamethyl-2,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicene-2,10-dione CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(C(=O)C5)(C)C)C)C)C)C)O 5.800 163060169;163060170 COCONUT:(CNP0349086);TeroMol:(TKC197295);SUPERNATURAL:(SN0322701);PUBCHEM:(163060169 163060170);LOTUS:(Q105234502 Q105234501) 279969794 435.290 876 14.601 731136090689281666 731118049624499354 11743 +1 2 0.080 0.080 -380.384 0.012 0.013 95.824 C40H49N5O10 [M + K]+ C40H49KN5O10+ BRRIQKRUEWKTLZ InChI=1S/C40H49N5O10/c1-24(2)18-19-55-31-16-12-29(13-17-31)21-33(40(53)54)45-37(50)26(4)42-38(51)32(20-28-10-14-30(46)15-11-28)44-35(48)23-41-36(49)25(3)43-39(52)34(47)22-27-8-6-5-7-9-27/h5-18,25-26,32-34,46-47H,19-23H2,1-4H3,(H,41,49)(H,42,51)(H,43,52)(H,44,48)(H,45,50)(H,53,54) Paecilodepsipeptide B CC(C(=O)NC(CC1=CC=C(C=C1)OCC=C(C)C)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)O 3.800 163044611;16216539;102080711 COCONUT:(CNP0326457);SUPERNATURAL:(SN0033617);PUBCHEM:(163044611 16216539 102080711);LOTUS:(Q75058642);PUBMED;KNAPSACK:(BRRIQKRUEWKTLZ-UHFFFAOYSA-N) 271581266 798.314 876 14.604 731136203188905050 731118049720968354 11745 +1 1 0.330 0.330 -138.674 1.000 1.000 88.070 C23H43NO2 [M + H]+ C23H44NO2+ SJZSLZDOZDKKND InChI=1S/C23H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h15-16,19,25H,3-14,17-18,20-21H2,1-2H3,(H,24,26) Semiplenamide A CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCO 7.700 85128014;10384247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0191590);LIPIDMAPS:(LMFA08040066);SUPERNATURAL:(SN0347617);PUBCHEM:(85128014 10384247);DSSTox:(DTXSID301334289);LOTUS:(Q104197370 Q77425345);PUBMED:(null);KNAPSACK:(SJZSLZDOZDKKND-UHFFFAOYSA-N) 139874795602 366.337 876 14.605 731136080585203201 731118049758717094 11746 +1 1 0.023 0.023 -507.819 1.000 1.000 35.712 C34H68N2O2 [M + Na]+ C34H68N2NaO2+ UAXZKOFYXXDTFH InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38) Hexadecanamide, N,N'-1,2-ethanediylbis- CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC 13.500 154102404;79654 NORMAN:(NS00019611);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(154102404 79654);DSSTox:(DTXSID4029272) 137506324482 559.518 876 14.605 731136090785750669 731118049804854442 11747 +1 1 0.082 0.082 -639.912 1.000 1.000 197.245 C30H56N4O7 [M + H]+ C30H57N4O7+ HPPHIEXSTWPSPA InChI=1S/C30H56N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28(36)34(39)20-17-16-18-25(30(38)41-24(2)21-27(31)35)33-29(37)26-22-40-23-32-26/h24-26,32,39H,3-23H2,1-2H3,(H2,31,35)(H,33,37) [(2R)-4-amino-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[(4R)-1,3-oxazolidine-4-carbonyl]amino]hexanoate CCCCCCCCCCCCCCCC(=O)N(CCCCC(C(=O)OC(C)CC(=O)N)NC(=O)C1COCN1)O 5.500 42627100 PUBCHEMANNOTATIONBIO;PUBCHEM:(42627100) 16777218 585.424 876 14.605 731136082028043814 731118049846797486 11748 +1 1 0.122 0.353 -199.146 1.000 1.000 177.752 C23H39NO2 [M + H]+ C23H40NO2+ POPPPMLPRVFFPI InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26) N-(2-hydroxyethyl)-2-methylicosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCC(C)C(=O)NCCO 5.900 5283455;49823675;57340294 LIPIDMAPS:(LMFA08040016);PUBCHEM:(5283455 49823675 57340294);PUBMED:(null) 2147483714 362.306 876 14.607 731136094279605938 731118049888740530 11749 +1 1 0.093 0.093 -292.405 1.000 1.000 68.579 C23H43NO2 [M + Na]+ C23H43NNaO2+ SJZSLZDOZDKKND InChI=1S/C23H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h15-16,19,25H,3-14,17-18,20-21H2,1-2H3,(H,24,26) Semiplenamide A CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCO 7.700 85128014;10384247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0191590);LIPIDMAPS:(LMFA08040066);SUPERNATURAL:(SN0347617);PUBCHEM:(85128014 10384247);DSSTox:(DTXSID301334289);LOTUS:(Q104197370 Q77425345);PUBMED:(null);KNAPSACK:(SJZSLZDOZDKKND-UHFFFAOYSA-N) 139874795602 388.319 877 14.609 731136082648800818 731118049926489270 11750 +1 1 0.110 0.110 -490.794 1.000 1.000 82.654 C29H35NO5 [M + H]+ C29H36NO5+ GSCZFHQVNHKPKB InChI=1S/C29H35NO5/c1-28(2)21-29(15-18-35-28,23-9-6-5-7-10-23)14-16-30(27(31)25-11-8-17-34-25)20-22-12-13-24(32-3)26(19-22)33-4/h5-13,17,19H,14-16,18,20-21H2,1-4H3 N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]furan-2-carboxamide CC1(CC(CCO1)(CCN(CC2=CC(=C(C=C2)OC)OC)C(=O)C3=CC=CO3)C4=CC=CC=C4)C 5.300 124356942;124356943;3837528 COCONUT:(CNP0282724);SUPERNATURAL:(SN0113886);PUBCHEM:(124356942 124356943 3837528);PUBMED:(null) 3145794 478.259 877 14.610 731136099040141064 731118049964238010 11751 +1 1 0.030 0.030 -491.387 1.000 0.999 23.939 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 513.346 877 14.611 731136100046774064 731118050115232970 11755 +1 1 0.026 0.026 -874.424 1.000 1.000 181.519 C25H35NO3S [M + H]+ C25H36NO3S+ YIDOPADQZHZRNX InChI=1S/C25H35NO3S/c1-15(24(29)30-13-12-26-16(2)27)22-8-9-23-21-6-4-17-14-18(28)5-7-19(17)20(21)10-11-25(22,23)3/h5,7,14-15,20-23,28H,4,6,8-13H2,1-3H3,(H,26,27) Parathiosteroid C CC(C1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C)C(=O)SCCNC(=O)C 5.600 74394457;163034297;25111706;25141390 COCONUT:(CNP0313613);TeroMol:(TKC113950);SUPERNATURAL:(SN0451077);MESH:(25111706);PUBCHEM:(74394457 163034297 25111706 25141390);PUBMED:(null);KNAPSACK:(YIDOPADQZHZRNX-UHFFFAOYSA-N) 11534422 430.242 877 14.612 731136101779021645 731118050157176014 11756 +1 1 0.124 0.124 -286.895 1.000 0.950 49.005 C34H53N3O2 [M + H]+ C34H54N3O2+ BTOACOGMBDFVKH InChI=1S/C34H53N3O2/c1-31(2,3)25-17-23(29(38)27(19-25)33(7,8)9)21-36-15-13-35-14-16-37-22-24-18-26(32(4,5)6)20-28(30(24)39)34(10,11)12/h17-22,35,38-39H,13-16H2,1-12H3 2,2'-[Iminobis(ethylenenitrilomethylidyne)]bis(4,6-di-tert-butylphenol) CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C=NCCNCCN=CC2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)C)O 8.300 136835564 PUBCHEM:(136835564) 2 536.422 877 14.614 731136083064036917 731118050207507666 11757 +1 1 0.044 0.074 -66.440 1.000 1.000 124.735 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 877 14.615 731136083210837570 731118050245256406 11758 +1 1 0.035 0.035 -496.991 0.999 0.963 10.930 C37H57NO2 [M + H]+ C37H58NO2+ JTLNJQPPHCEOEJ InChI=1S/C37H57NO2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(39)27-36(40-8)37(34)38/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25,38H2,1-8H3 2-demethyl-4-amino-demethoxy-Q6H2 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC(=C1)O)OC)N)C)C)C)C)C)C 12.100 90658102 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD-15194);PUBCHEM:(90658102);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 50333762 548.447 877 14.617 731136083156311612 731118050341725406 11760 +1 1 0.030 0.030 -364.858 1.000 1.000 129.784 C28H35NO3 [M + H]+ C28H36NO3+ LQBHPDDJEMOJQA InChI=1S/C28H35NO3/c1-20(12-17-26-22(3)11-8-18-28(26,5)6)9-7-10-21(2)19-27(31)32-25-15-13-24(14-16-25)29-23(4)30/h7,9-10,12-17,19H,8,11,18H2,1-6H3,(H,29,30) (4-Acetamidophenyl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OC2=CC=C(C=C2)NC(=O)C)C)C 6.721 6505275;6438977;10094521;128441 PUBCHEMANNOTATIONBIO:(null);MESH:(6438977 6505275);PUBCHEM:(6505275 6438977 10094521 128441);PUBMED:(null) 16777286 434.270 877 14.619 731136162554487390 731118050383668450 11761 +1 1 0.989 0.989 -70.805 1.000 1.000 163.642 C19H29NO [M + H]+ C19H30NO+ TWCMDSRVYIRBCV InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3 1-(piperidin-1-yl)tetradeca-2,4,8,11-tetraen-1-one CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1 4.600 11403481;72833752 COCONUT:(CNP0206162);SUPERNATURAL:(SN0361600);PUBCHEM:(11403481 72833752);LOTUS:(Q105265720);PUBMED:(null) 271581250 288.233 877 14.621 731136084620123720 731118050425611494 11762 +1 1 0.024 0.024 -395.770 1.000 1.000 67.113 C37H57NO [M + H]+ C37H58NO+ JGVGCZFKHHNOKU InChI=1S/C37H57NO/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27H,9-13,16,18,20,22,24,28,38H2,1-8H3 2-Hexaprenyl-6-methoxyphenylamine CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)OC)N)C)C)C)C)C)C 12.400 90658269 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD-15193);PUBCHEM:(90658269);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 50333762 532.452 878 14.629 731136101317648200 731118050467554538 11763 +1 1 0.576 0.576 -115.422 1.000 1.000 109.226 C18H31NO [M + H]+ C18H32NO+ NYLFQLXBQJZGOR InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-9,13-14,16-17H2,1H3 Tetradeca-2E,4E-Dienoic Acid Pyrrolidide CCCCCCCCCC=CC=CC(=O)N1CCCC1 5.900 21634289;10923868;73816696 COCONUT:(CNP0321042);SUPERNATURAL:(SN0258572);PUBCHEM:(21634289 10923868 73816696);LOTUS:(Q105187553 Q105187554) 271581186 278.248 878 14.630 731136083860954692 731118050517886190 11764 +1 2 0.048 0.048 -540.555 0.447 0.081 145.674 C40H67NO12 [M + H]+ C40H68NO12+ AILDRAOVRHHDDZ InChI=1S/C40H68NO12/c1-15-17-41(12,13)27-18-22(4)48-37(30(27)42)52-35-24(6)32(51-29-20-38(9,47-14)34(44)26(8)49-29)25(7)36(45)50-28(16-2)40(11,46)33(43)23(5)31-21(3)19-39(35,10)53-31/h1,22-30,32-35,37,42-44,46H,16-20H2,2-14H3/q+1 [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-Ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium CCC1C(C(C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)[N+](C)(C)CC#C)O)C)C)C)O)(C)O 2.500 14485554;10079202;73351466 MESH:(14485554);PUBCHEM:(14485554 10079202 73351466);PUBMED:(null) 70 754.474 878 14.631 731136097463082735 731118050555634930 11765 +1 1 0.274 0.274 -266.704 0.879 0.125 97.994 C36H44O11 [M + H]+ C36H45O11+ IUURWUNWIPYPQP InChI=1S/C36H44O11/c1-9-19(4)31(41)46-29-27(39)36(47-30(40)18(2)3)26-21(34(7)23(15-24(37)43-8)33(29,6)17-35(34,36)42)10-12-32(5)22(26)14-25(38)45-28(32)20-11-13-44-16-20/h11,13-14,16,18-19,23,28-29,42H,9-10,12,15,17H2,1-8H3 CCC(C)C(=O)OC1C(=O)C2(C3=C(CCC4(C3=CC(=O)OC4C5=COC=C5)C)C6(C2(CC1(C6CC(=O)OC)C)O)C)OC(=O)C(C)C 3.600 163109868;163109869 COCONUT:(CNP0430099);SUPERNATURAL:(SN0155873);PUBCHEM:(163109868 163109869) 3145730 653.298 878 14.632 731136133806727337 731118050601772278 11766 +1 1 0.022 0.022 -400.278 1.000 0.999 7.218 C24H33NO3 [M + Na]+ C24H33NNaO3+ QJLORVSDABTRCS InChI=1S/C24H33NO3/c1-2-3-4-5-6-7-8-9-13-20-27-22-18-16-21(17-19-22)25-24(26)28-23-14-11-10-12-15-23/h10-12,14-19H,2-9,13,20H2,1H3,(H,25,26) Phenyl 4-(undecyloxy)phenylcarbamate CCCCCCCCCCCOC1=CC=C(C=C1)NC(=O)OC2=CC=CC=C2 7.744 20872834 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(20872834);PUBMED:(null) 16777282 406.236 878 14.633 731136134498787518 731118050639521018 11767 +1 1 0.138 0.138 -333.300 1.000 0.607 61.945 C34H38O10 [M + H]+ C34H39O10+ LATWSCWLBNDHMY InChI=1S/C34H38O10/c1-30(2)22-15-23(35)33(5)21(11-13-31(3)26(19-12-14-40-17-19)42-29(38)27-34(31,33)44-27)32(22,4)24(16-25(36)43-30)41-28(37)18-7-9-20(39-6)10-8-18/h7-10,12,14,17,21-22,24,26-27H,11,13,15-16H2,1-6H3 7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl 4-methoxybenzoate CC1(C2CC(=O)C3(C(C2(C(CC(=O)O1)OC(=O)C4=CC=C(C=C4)OC)C)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C 4.200 101709115;162931366;162931367 COCONUT:(CNP0201340);TeroMol:(TKC048491 TKC175154);SUPERNATURAL:(SN0200560);PUBCHEM:(101709115 162931366 162931367);LOTUS:(Q105148936) 279969794 607.256 878 14.633 731136137493520602 731118050685658366 11768 +1 2 0.128 0.128 -225.422 0.197 0.817 98.554 C17H32N6O4 [M + H]+ C17H33N6O4+ QMKFDEUJGYNFMC InChI=1S/C17H32N6O4/c1-10(2)9-11(18)15(25)23-8-4-6-13(23)14(24)22-12(16(26)27)5-3-7-21-17(19)20/h10-13H,3-9,18H2,1-2H3,(H,22,24)(H,26,27)(H4,19,20,21) Leucylprolylarginine CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N -0.594 10200042;18522967 CHEBI:(159445);SUPERNATURAL:(SN0309363);PUBCHEM:(10200042 18522967);PUBMED:(null) 1048674 385.257 878 14.633 731136103192502127 731118050727601410 11769 +1 1 0.657 0.657 -103.142 1.000 1.000 181.476 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 878 14.635 731136094921334468 731118050769544454 11770 +1 1 0.032 0.032 -886.263 0.999 0.122 58.333 C44H64N2O4 [M + H]+ C44H65N2O4+ ALBFOIQKTORSNQ InChI=1S/C44H64N2O4/c1-5-45-23-39(3)11-6-12-43-31(39)20-29(36(43)45)42-15-8-28(34(47)35(42)43)27(21-42)22-49-18-17-46-24-44-30(40(4)13-10-33(44)50-38(40)46)9-16-41-14-7-26(19-32(41)44)25(2)37(41)48/h21,26,28-38,47-48H,2,5-20,22-24H2,1,3-4H3 11-[2-({7-ethyl-14-hydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadec-11-en-12-yl}methoxy)ethyl]-5-methyl-17-methylidene-9-oxa-11-azahexacyclo[14.2.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0⁸,¹³]icosan-18-ol CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C6)COCCN7CC89C(CCC12C8CC(CC1)C(=C)C2O)C1(C7OC9CC1)C)O)C 5.800 163009967;102258287 COCONUT:(CNP0284954);SUPERNATURAL:(SN0008459);PUBCHEM:(163009967 102258287) 3145730 685.494 878 14.635 731136092815793826 731118050815681802 11771 +1 1 0.025 0.025 -380.448 0.991 0.029 38.880 C34H38O10 [M + Na]+ C34H38NaO10+ HENBNJDVUGKKNF InChI=1S/C34H38O10/c1-21(35)40-20-33-25(43-26(37)17-16-23-12-8-6-9-13-23)18-19-32(5,39)34(33)29(41-22(2)36)27(31(3,4)44-34)28(38)30(33)42-24-14-10-7-11-15-24/h6-17,25,27,29-30,39H,18-20H2,1-5H3 12-(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl 3-phenylprop-2-enoate CC(=O)OCC12C(CCC(C13C(C(C(=O)C2OC4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C=CC5=CC=CC=C5 3.700 5322128;162941871;162941872;162941873;78385637 COCONUT:(CNP0212237);TeroMol:(TKC176850 TKC176848 TKC176849);SUPERNATURAL:(SN0123403);PUBCHEM:(5322128 162941871 162941872 162941873 78385637) 11534338 629.238 878 14.636 731136097165287141 731118050853430542 11772 +1 1 0.007 0.007 -295.081 0.998 0.995 34.079 C23H45N5O2 [M + H]+ C23H46N5O2+ LGQCDWQVQQSKON InChI=1S/C23H45N5O2/c1-4-7-8-9-10-11-12-13-14-21-26-22(24-15-5-2)28-23(27-21)25-16-18-30-20-19-29-17-6-3/h4-20H2,1-3H3,(H2,24,25,26,27,28) 6-decyl-2-N-[2-(2-propoxyethoxy)ethyl]-4-N-propyl-1,3,5-triazine-2,4-diamine CCCCCCCCCCC1=NC(=NC(=N1)NCCOCCOCCC)NCCC 7.100 164967672 PUBCHEM:(164967672) 2 424.364 878 14.638 731136086050381422 731118050903762194 11773 +1 1 0.572 0.572 -227.126 1.000 1.000 139.230 C26H35NO3 [M + H]+ C26H36NO3+ QRGULCNSMAIZJE InChI=1S/C26H35NO3/c1-21(2)15-17-23(27)24(28)14-12-10-8-6-4-3-5-7-9-11-13-22-16-18-25-26(19-22)30-20-29-25/h8,10-14,16,18-19,21,27H,3-7,9,15,17,20H2,1-2H3 18-(1,3-Benzodioxol-5-yl)-5-imino-2-methyloctadeca-7,9,17-trien-6-one CC(C)CCC(=N)C(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 123737544 PUBCHEM:(123737544) 2 410.270 879 14.644 731136098176114430 731118050987648282 11775 +1 1 0.244 0.244 -184.201 1.000 1.000 65.569 C20H31NO [M + H]+ C20H32NO+ DGNHWXGTSUFJLD InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3 Hexadeca-2E,7Z-Diene-10-Ynoic Acid Pyrrolidide CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1 5.600 162896064 COCONUT:(CNP0163506);SUPERNATURAL:(SN0065141);PUBCHEM:(162896064);LOTUS:(Q104978921 Q104978919) 271581186 302.248 879 14.644 731136097588911865 731118051033785630 11776 +1 1 0.045 0.045 -462.052 1.000 1.000 61.342 C26H35NO4 [M + H]+ C26H36NO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 426.264 879 14.644 731136101200207676 731118051071534370 11777 +1 1 -Infinity -Infinity -374.529 1.000 1.000 77.205 C15H32FNO2 [M + Na]+ C15H32FNNaO2+ KIIPYAOCKRHVHI InChI=1S/C15H32FNO2/c16-12-10-8-6-4-2-1-3-5-7-9-11-15(17,13-18)14-19/h18-19H,1-14,17H2 2-Amino-2-(12-fluorododecyl)propane-1,3-diol C(CCCCCCF)CCCCCC(CO)(CO)N 3.400 21849149 PUBCHEM:(21849149) 2 300.230 879 14.645 731136102265560927 731118051109283110 11778 +1 1 0.074 0.074 -190.961 1.000 1.000 75.234 C20H42O5 [M + H]+ C20H43O5+ WPMWEFXCIYCJSA InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3 CCCCCCCCCCCCOCCOCCOCCOCCO 4.312 101208025;100970417;100970418;78933 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0473023);NORMAN:(NS00013816);HMDB:(HMDB0246913);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(78933);CHEBI:(181087);SUPERNATURAL:(SN0416520);MESH:(78933);PUBCHEM:(101208025 100970417 100970418 78933);DSSTox:(DTXSID3063752);PUBCHEMANNOTATIONFOOD;PUBMED 137664659566 363.311 879 14.645 731136102458498916 731118051151226154 11779 +1 1 0.106 0.106 -504.472 1.000 0.603 35.502 C48H68N2O6 [M + H]+ C48H69N2O6+ KTJDIHVSYFNWSZ InChI=1S/C48H68N2O6/c1-31(38-16-15-32(2)46(55)50-42(36-12-5-6-13-36)27-35-11-8-10-34(25-35)26-38)9-7-14-40(30-53)41-19-21-48(45(41)54)44-37(20-24-51)17-18-39(43(44)33(3)29-52)28-47(48,56)22-23-49-4/h7-11,14-15,17-18,25,29,36-39,41-42,44-46,49-51,53-56H,1,5-6,12-13,16,19-24,26-28,30H2,2-4H3 2-[4'-(6-{3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl}-1-hydroxyhepta-2,4,6-trien-2-yl)-3,5'-dihydroxy-8-(2-hydroxyethyl)-3-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]nonane-2,1'-cyclopentan]-6-en-9-ylidene]propanal CC1=CCC(CC2=CC(=CC=C2)CC(NC1O)C3CCCC3)C(=C)C=CC=C(CO)C4CCC5(C4O)C6C(C=CC(C6=C(C)C=O)CC5(CCNC)O)CCO 6.000 163082562;163082563;163082564 COCONUT:(CNP0390382);TeroMol:(TKC202132 TKC202133);SUPERNATURAL:(SN0194890);PUBCHEM:(163082562 163082563 163082564) 11534338 769.515 879 14.646 731136108275998635 731118051193169198 11780 +1 1 0.564 0.564 -74.988 1.000 1.000 70.453 C20H42O5 [M + H3N + H]+ C20H46NO5+ WPMWEFXCIYCJSA InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3 CCCCCCCCCCCCOCCOCCOCCOCCO 4.312 101208025;100970417;100970418;78933 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0473023);NORMAN:(NS00013816);HMDB:(HMDB0246913);PUBCHEMANNOTATIONSAFETYANDTOXIC;BloodExposome:(78933);CHEBI:(181087);SUPERNATURAL:(SN0416520);MESH:(78933);PUBCHEM:(101208025 100970417 100970418 78933);DSSTox:(DTXSID3063752);PUBCHEMANNOTATIONFOOD;PUBMED 137664659566 380.338 879 14.650 731136103729373068 731118051230917938 11781 +1 1 0.915 0.915 -53.479 1.000 1.000 141.258 C25H35NO3 [M + H]+ C25H36NO3+ JFGPNOXTEWMCEU InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2 13-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)trideca-2,12-dien-1-one C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.900 71665600;78144598 COCONUT:(CNP0130428);SUPERNATURAL:(SN0163876);PUBCHEM:(71665600 78144598);PUBMED:(null) 3145794 398.270 879 14.651 731136112432553943 731118051281249590 11782 +1 1 0.020 0.020 -233.332 0.998 0.969 35.208 C18H38O4 [M + Na]+ C18H38NaO4+ FKMHSNTVILORFA InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3 CCCCCCCCCCCCOCCOCCOCCO 4.413 131668279;76458 PUBCHEMANNOTATIONBIO;NORMAN:(NS00013815);PUBCHEMANNOTATIONSAFETYANDTOXIC;MESH:(76458);PUBCHEM:(131668279 76458);DSSTox:(DTXSID6058631);PUBMED 137523101766 341.267 879 14.651 731136104207523744 731118051323192634 11783 +1 1 0.984 0.984 -31.216 1.000 1.000 221.320 C19H31NO [M + H]+ C19H32NO+ DHGGORSOUREXQR InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3 1-[(2E,4E,8Z)-Tetradecatrienoyl]Piperidine CCCCCC=CCCC=CC=CC(=O)N1CCCCC1 5.300 85424382;11173777 COCONUT:(CNP0121080);SUPERNATURAL:(SN0065707);PUBCHEM:(85424382 11173777);LOTUS:(Q104980016);PUBMED:(null) 271581250 290.248 879 14.651 731136105159630757 731118051377718590 11784 +1 1 0.591 0.591 -69.763 1.000 1.000 81.019 C18H38O4 [M + H]+ C18H39O4+ FKMHSNTVILORFA InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3 CCCCCCCCCCCCOCCOCCOCCO 4.413 131668279;76458 PUBCHEMANNOTATIONBIO;NORMAN:(NS00013815);PUBCHEMANNOTATIONSAFETYANDTOXIC;MESH:(76458);PUBCHEM:(131668279 76458);DSSTox:(DTXSID6058631);PUBMED 137523101766 319.285 879 14.653 731136102055845721 731118051419661634 11785 +1 1 0.093 0.093 -77.272 1.000 1.000 162.586 C15H24O [M - H2O + H]+ C15H23+ VMTKSTKUXUTCLL InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,16H,7-11H2,2-5H3 CC1=C(C(CCC1)(C)C)CCC(C)(C#C)O 3.100 1551451;1755742;223682 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0247843);BloodExposome:(1551451);PUBCHEM:(1551451 1755742 223682);DSSTox:(DTXSID20279175);PUBMED:(null) 137459925066 203.180 879 14.653 731136094539652797 731118051461604678 11786 +1 2 0.006 0.006 -385.242 0.041 0.084 91.709 C34H54N2O12 [M + Na]+ C34H54N2NaO12+ RHSMCJZHFOGBQO InChI=1S/C34H54N2O12/c1-3-31-27-45-23-19-41-15-11-37-7-9-39-13-17-43-21-25-47-29-33-5-2-6-34(36-33)30-48-26-22-44-18-14-40-10-8-38-12-16-42-20-24-46-28-32(4-1)35-31/h1-6H,7-30H2 C1COCCOCCOCC2=NC(=CC=C2)COCCOCCOCCOCCOCCOCC3=CC=CC(=N3)COCCOCCO1 -1.200 4567818 PUBCHEM:(4567818) 2 705.354 879 14.654 731136120791801935 731118051499353418 11787 +1 1 0.837 0.837 -74.467 1.000 1.000 84.878 C17H31NO [M + H]+ C17H32NO+ VTWDGOQFLZYOQR InChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-11-14-17(19)18-15-12-10-13-16-18/h11,14H,2-10,12-13,15-16H2,1H3 N-[(Z)-dodec-2-enoyl]piperidine CCCCCCCCCC=CC(=O)N1CCCCC1 5.600 92136111;91715831 CHEBI:(87155);PUBCHEM:(92136111 91715831) 34 266.248 879 14.654 731136105302237097 731118051541296462 11788 +1 1 0.418 0.418 -121.404 1.000 1.000 144.888 C20H37NO2 [M + H]+ C20H38NO2+ KQXDGUVSAAQARU InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23) N-(2-hydroxyethyl)octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCCO 5.600 5283446;5353406;71684713;44600493;2183 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0012252 HMDB0247196);MiMeDB:(MMDBc0000839);BloodExposome:(2183 5353406 5283446);LIPIDMAPS:(LMFA08040004);SUPERNATURAL:(SN0192986);MESH:(5283446);FooDB:(FDB028893);PUBCHEM:(5283446 5353406 71684713 44600493 2183);GNPS:(CCMSLIB00003139269);COCONUT:(CNP0187671);NORMAN:(NS00003368);METACYC:(CPD6666-4);CHEBI:(93530 64032);DSSTox:(DTXSID10887223);LOTUS:(Q27132980);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 141523425390 324.290 879 14.657 731136138139443454 731118051579045202 11789 +1 1 0.104 0.104 -297.766 1.000 0.971 118.241 C34H40O11 [M + H]+ C34H41O11+ WCANMRDCBZNWSJ InChI=1S/C34H40O11/c1-9-16(2)28(39)44-27-23(43-17(3)35)25-30(4)12-10-20(36)31(5,29(40)41-8)24(30)22(37)26(38)33(25,7)34-21(45-34)14-19(32(27,34)6)18-11-13-42-15-18/h10-13,15-16,19,21,23,25,27,37H,9,14H2,1-8H3 methyl 9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-8-[(2-methylbutanoyl)oxy]-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-15-carboxylate CCC(C)C(=O)OC1C(C2C3(C=CC(=O)C(C3=C(C(=O)C2(C45C1(C(CC4O5)C6=COC=C6)C)C)O)(C)C(=O)OC)C)OC(=O)C 3.700 42615463;163188579;15519798;162955341;73197344;11061178 COCONUT:(CNP0226293);TeroMol:(TKC063758);SUPERNATURAL:(SN0406243);PUBCHEM:(42615463 163188579 15519798 162955341 73197344 11061178);LOTUS:(Q105301268) 279969794 625.266 880 14.662 731136145554972960 731118051658736986 11791 +1 1 0.451 0.451 -212.586 1.000 1.000 100.997 C32H44N2O4 [M + H]+ C32H45N2O4+ VNOOPTBSKLNJEH InChI=1S/C32H44N2O4/c1-2-3-6-11-25-14-16-27(31(35)33-18-7-4-8-19-33)26(30(25)32(36)34-20-9-5-10-21-34)15-12-24-13-17-28-29(22-24)38-23-37-28/h12-17,22,25-27,30H,2-11,18-21,23H2,1H3 1-{6-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-pentyl-5-(piperidine-1-carbonyl)cyclohex-2-ene-1-carbonyl}piperidine CCCCCC1C=CC(C(C1C(=O)N2CCCCC2)C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5 6.400 162981290;73085886;11752742 COCONUT:(CNP0253442);SUPERNATURAL:(SN0395117);PUBCHEM:(162981290 73085886 11752742);LOTUS:(Q105289814 Q105289813) 271581186 521.338 880 14.663 731136167407297182 731118051696485726 11792 +1 1 0.046 0.046 -379.359 1.000 1.000 43.396 C33H55NO2 [M + H]+ C33H56NO2+ FSPMHPSPUSENSR InChI=1S/C33H55NO2/c1-27(2)18-19-30(17-11-4-8-14-28-12-6-3-7-13-28)20-22-31(24-25-34)32(26-33(35)36)23-21-29-15-9-5-10-16-29/h4-5,9-11,15-16,27-28,30-32H,3,6-8,12-14,17-26,34H2,1-2H3,(H,35,36) 4-(2-azaniumylethyl)-12-cyclohexyl-7-(3-methylbutyl)-3-(2-phenylethyl)dodec-9-enoate CC(C)CCC(CCC(CCN)C(CCC1=CC=CC=C1)CC(=O)O)CC=CCCC2CCCCC2 8.100 162808871;162808872;162808873 COCONUT:(CNP0051935);SUPERNATURAL:(SN0094473);PUBCHEM:(162808871 162808872 162808873) 3145730 498.431 880 14.663 731136102240395101 731118051734234466 11793 +1 1 0.343 0.343 -97.136 1.000 1.000 44.006 C25H47NO [M + H]+ C25H48NO+ HOPLDVGCTINGGI InChI=1S/C25H47NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)26-24-4-2/h2H,3,5-24H2,1H3,(H,26,27) N-prop-2-ynyldocosanamide CCCCCCCCCCCCCCCCCCCCCC(=O)NCC#C 10.200 14944633 PUBCHEM:(14944633) 2 378.374 880 14.667 731136094749368002 731118051847480682 11795 +1 1 -Infinity -Infinity -258.470 1.000 0.048 32.348 C20H34N3O5 [M + H]+ C20H35N3O5+ LOXLMIZMCIIFBB InChI=1S/C20H34N3O5/c1-18(2,3)21(24)13-12-14(22(25)19(4,5)6)17(28-11)15(16(13)27-10)23(26)20(7,8)9/h12H,1-11H3 [(2,4-Dimethoxy-1,3,5-benzenetriyl)tris[(tert-butylimino)oxy]]radical CC(C)(C)N(C1=CC(=C(C(=C1OC)N(C(C)(C)C)[O])OC)[N+](=O)C(C)(C)C)[O-] 3.200 102533358 PUBCHEM:(102533358) 2 397.257 880 14.667 731136170213286596 731118051771983206 11794 +1 1 0.255 0.255 -372.884 1.000 0.980 56.460 C27H37NO5 [M + H]+ C27H38NO5+ RDOCZILKYBDREX InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3 7-[2-(4a-hydroxy-decahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methyl-2H-chromen-2-one CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)N3CCC4(CCCCC4C3)O)OC1=O)C 5.300 4316153;6570388;16400049;42235261;1763609 COCONUT:(CNP0321162);SUPERNATURAL:(SN0322441);PUBCHEM:(4316153 6570388 16400049 42235261 1763609) 3145730 456.275 880 14.671 731136099874807589 731118051885229422 11797 +1 1 0.104 0.104 -290.573 1.000 0.997 12.934 C26H41N3O3 [M + H]+ C26H42N3O3+ BRJAQVJSPSTZJB InChI=1S/C26H41N3O3/c1-25(2,3)23(31)28-6-4-21(5-7-28)22(30)27-8-10-29(11-9-27)24(32)26-15-18-12-19(16-26)14-20(13-18)17-26/h18-21H,4-17H2,1-3H3 1-[4-[4-(Adamantane-1-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one CC(C)(C)C(=O)N1CCC(CC1)C(=O)N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4 2.900 55473943 PUBCHEM:(55473943) 2 444.322 881 14.675 731136100743028532 731118051960726902 11799 +1 1 0.020 0.020 -485.512 1.000 1.000 62.081 C24H35NO4 [M + H]+ C24H36NO4+ GJGYPEJFZWTPPJ InChI=1S/C24H35NO4/c1-14(2)12-19-22-17(5)16(4)13-18-9-6-8-15(3)20(26)10-7-11-21(27)29-24(18,22)23(28)25-19/h6-7,9-10,13-15,17-20,22,26H,8,11-12H2,1-5H3,(H,25,28) amiaspochalasin a CC1CC=CC2C=C(C(C3C2(C(=O)NC3CC(C)C)OC(=O)CC=CC1O)C)C 3.900 163131661;163131662;146682071 COCONUT:(CNP0446289);SUPERNATURAL:(SN0107244);PUBCHEM:(163131661 163131662 146682071);LOTUS:(Q105009385) 271581186 402.265 881 14.676 731136110234738624 731118052006864250 11800 +1 1 0.037 0.037 -505.304 1.000 1.000 177.383 C42H68N2O2 [M + Na]+ C42H68N2NaO2+ POPWFGNRCCUJGU InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3 7-(2-{1-hydroxy-1,8,9a,11a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ylidene}hydrazin-1-ylidene)-1,8,9a,11a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ol CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=NN=C5CC6CCC7C8CCC(C8(CCC7C6(CC5C)C)C)(C)O)C 9.600 9571069;163066308;5464249;20055475;146158732;66847280;56840925;69225162;90921592;152774459;71134;11764632;57459771;73952190 COCONUT:(CNP0357833);NORMAN:(NS00018444);SUPERNATURAL:(SN0291075);MESH:(71134 5464249 56840925 66847280 146158732);PUBCHEM:(9571069 163066308 5464249 20055475 146158732 66847280 56840925 69225162 90921592 152774459 71134 11764632 57459771 73952190);DSSTox:(DTXSID20863230);PUBMED:(null) 137442361414 655.520 881 14.677 731136103234445177 731118052044612990 11801 +1 1 0.284 0.284 -232.346 1.000 1.000 18.001 C34H68N2O2 [M + Na]+ C34H68N2NaO2+ UAXZKOFYXXDTFH InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38) Hexadecanamide, N,N'-1,2-ethanediylbis- CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC 13.500 154102404;79654 NORMAN:(NS00019611);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(154102404 79654);DSSTox:(DTXSID4029272) 137506324482 559.518 881 14.678 731136102542385005 731118052090750338 11802 +1 2 0.089 0.089 -240.917 0.039 0.046 39.169 C25H22N4O2 [M + H]+ C25H23N4O2+ XJUNZAIMQIPYHL InChI=1S/C25H22N4O2/c30-25(27-19-5-7-20(8-6-19)29-13-15-31-16-14-29)22-17-24(18-9-11-26-12-10-18)28-23-4-2-1-3-21(22)23/h1-12,17H,13-16H2,(H,27,30) N-[4-(4-morpholinyl)phenyl]-2-pyridin-4-yl-4-quinolinecarboxamide C1COCCN1C2=CC=C(C=C2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=NC=C5 3.400 2321599 CHEBI:(112666);PUBCHEM:(2321599);PUBMED:(null) 98 411.184 881 14.678 731136178480259850 731118052136887686 11803 +1 2 0.078 0.078 -414.817 0.110 0.705 14.784 C35H68N8O7 [M + Na]+ C35H68N8NaO7+ PXJFJDLOLKJMQF InChI=1S/C35H68N8O7/c1-9-21(6)26(38)31(45)42-28(22(7)10-2)33(47)39-24(16-12-14-18-36)30(44)41-27(20(4)5)32(46)43-29(23(8)11-3)34(48)40-25(35(49)50)17-13-15-19-37/h20-29H,9-19,36-38H2,1-8H3,(H,39,47)(H,40,48)(H,41,44)(H,42,45)(H,43,46)(H,49,50) H-Ile-Ile-Lys-Val-Ile-Lys-OH CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)O)N 1.475 134693863 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134693863) 16777218 735.508 881 14.679 731136190585021389 731118052174636426 11804 +1 3 -Infinity -Infinity -440.968 0.126 0.069 13.761 C39H74N4O11 [M + H]+ C39H75N4O11+ LIQIAGVTKCNNNN InChI=1S/C39H74N4O11/c1-4-42-30(26(18-37(48)49)13-25-9-11-43-36(40)15-25)21-52-35-17-27(16-34(51-3)38(35)50)39-29(10-12-44)32(47)19-28(54-39)7-5-24-6-8-31(46)33(14-24)53-22-41-20-23(2)45/h23-36,38-39,41-47,50H,4-22,40H2,1-3H3,(H,48,49) 3-[(2-Aminopiperidin-1-ium-4-yl)methyl]-4-(ethylazaniumyl)-5-[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]cyclohexyl]ethyl]oxan-2-yl]-3-methoxycyclohexyl]oxypentanoate CCNC(COC1CC(CC(C1O)OC)C2C(C(CC(O2)CCC3CCC(C(C3)OCNCC(C)O)O)O)CCO)C(CC4CCNC(C4)N)CC(=O)O -2.500 163138334;163138335;163138336;163138337 COCONUT:(CNP0450586);SUPERNATURAL:(SN0156237);PUBCHEM:(163138334 163138335 163138336 163138337) 3145730 775.543 881 14.679 731136110813552589 731118052216579470 11805 +1 1 0.042 0.042 -547.360 1.000 1.000 118.828 C25H30ClN3O5 [M + H]+ C25H31ClN3O5+ KMMSFWINBYCETP InChI=1S/C25H30ClN3O5/c1-4-34-24(31)29-11-9-25(10-12-29)27-19(16-5-8-22(32-2)23(13-16)33-3)15-20(28-25)18-14-17(26)6-7-21(18)30/h5-8,13-14,19,27,30H,4,9-12,15H2,1-3H3 ethyl (2S)-4-(5-chloro-2-hydroxyphenyl)-2-(3,4-dimethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate CCOC(=O)N1CCC2(CC1)NC(CC(=N2)C3=C(C=CC(=C3)Cl)O)C4=CC(=C(C=C4)OC)OC 3.300 136844090;136844091;136040651 SUPERNATURAL:(SN0189616);PUBCHEM:(136844090 136844091 136040651) 1048578 488.194 881 14.682 731136157810729476 731118052296271254 11807 +1 1 0.015 0.028 -767.442 0.999 0.953 25.529 C28H46N2O3 [M + H]+ C28H47N2O3+ CEWNSGNVQGBGPN InChI=1S/C28H46N2O3/c1-16(2)14-24(32)29-25-23(31)15-28(5)21-12-13-27(4)19(17(3)30(6)7)10-11-20(27)18(21)8-9-22(28)26(25)33/h10,14,17-18,20-23,25-26,31,33H,8-9,11-13,15H2,1-7H3,(H,29,32) N-{1-[1-(dimethylamino)ethyl]-6,8-dihydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl}-3-methylbut-2-enamide CC(C1=CCC2C1(CCC3C2CCC4C3(CC(C(C4O)NC(=O)C=C(C)C)O)C)C)N(C)C 4.400 163032830;102333328 COCONUT:(CNP0311846);TeroMol:(TKC109350);SUPERNATURAL:(SN0043869);PUBCHEM:(163032830 102333328);LOTUS:(Q104888904) 279969794 459.358 881 14.683 731136166841066128 731118052338214298 11808 +1 1 0.010 0.010 -350.830 1.000 0.040 45.093 C21H36FNO4 [M + K]+ C21H36FKNO4+ IGRCVPRZSWBPHW InChI=1S/C21H36FNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-23-20(19(17)22)21(26)27-18(15-24)16-25/h14,18,23-25H,2-13,15-16H2,1H3 1,3-dihydroxypropan-2-yl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate CCCCCCCCCCCCCC1=CNC(=C1F)C(=O)OC(CO)CO 6.400 142604487 PUBCHEM:(142604487) 2 424.225 881 14.684 731136109991468984 731118052375963038 11809 +1 1 -Infinity -Infinity -392.882 1.000 1.000 177.062 C35H68N8O7 [M + H]+ C35H69N8O7+ PXJFJDLOLKJMQF InChI=1S/C35H68N8O7/c1-9-21(6)26(38)31(45)42-28(22(7)10-2)33(47)39-24(16-12-14-18-36)30(44)41-27(20(4)5)32(46)43-29(23(8)11-3)34(48)40-25(35(49)50)17-13-15-19-37/h20-29H,9-19,36-38H2,1-8H3,(H,39,47)(H,40,48)(H,41,44)(H,42,45)(H,43,46)(H,49,50) H-Ile-Ile-Lys-Val-Ile-Lys-OH CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)O)N 1.475 134693863 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(134693863) 16777218 713.526 881 14.684 731136113372078054 731118052417906082 11810 +1 2 0.096 0.096 -271.915 0.325 0.018 103.543 C21H38O6 [M + Na]+ C21H38NaO6+ YVYUFXNUBVUJMU InChI=1S/C21H38O6/c1-11-6-7-15(22)12(2)21(11)9-8-14(10-21)20(4,5)27-19-18(25)17(24)16(23)13(3)26-19/h11-19,22-25H,6-10H2,1-5H3 2-[(2-{7-hydroxy-6,10-dimethylspiro[4.5]decan-2-yl}propan-2-yl)oxy]-6-methyloxane-3,4,5-triol CC1CCC(C(C12CCC(C2)C(C)(C)OC3C(C(C(C(O3)C)O)O)O)C)O 1.900 163049877;163049878;163049879 COCONUT:(CNP0333101);TeroMol:(TKC194225 TKC194224);SUPERNATURAL:(SN0461774);PUBCHEM:(163049877 163049878 163049879);LOTUS:(Q105366309 Q105366310) 279969794 409.255 881 14.685 731136117125980172 731118052535346606 11813 +1 1 0.063 0.063 -275.438 1.000 1.000 83.340 C26H42N2O3 [M + H]+ C26H43N2O3+ SINCREJZYIHLQD InChI=1S/C26H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)27-22-23-18-20-24(21-19-23)26(30)28-31/h9-10,18-21,31H,2-8,11-17,22H2,1H3,(H,27,29)(H,28,30) N-hydroxy-4-[[[(Z)-octadec-9-enoyl]amino]methyl]benzamide CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC=C(C=C1)C(=O)NO 7.300 44454442 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44454442);PUBMED:(null) 16777282 431.327 881 14.685 731136118476546080 731118052577289650 11814 +1 1 0.005 0.005 -402.697 0.941 0.767 29.464 C48H80N2O4 [M + H]+ C48H81N2O4+ DTBXRARWVULJBA InChI=1S/C48H80N2O4/c1-5-9-13-17-33-49(34-18-14-10-6-2)37-21-23-47(51)41-53-39-43-25-29-45(30-26-43)46-31-27-44(28-32-46)40-54-42-48(52)24-22-38-50(35-19-15-11-7-3)36-20-16-12-8-4/h25-32H,5-24,33-42H2,1-4H3 5-(Dihexylamino)-1-[[4-[4-[[5-(dihexylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one CCCCCCN(CCCCCC)CCCC(=O)COCC1=CC=C(C=C1)C2=CC=C(C=C2)COCC(=O)CCCN(CCCCCC)CCCCCC 12.300 139955440 PUBCHEM:(139955440) 2 749.619 881 14.686 731136118388465685 731118052615038390 11815 +1 1 0.039 0.039 -179.975 1.000 0.520 90.807 C20H36N4O2 [M + Na]+ C20H36N4NaO2+ YYQCPWFCCQEGPB InChI=1S/C20H36N4O2/c1-3-5-14-25-15-9-11-22-20(21-4-2)23-17-18(19-10-8-16-26-19)24-12-6-7-13-24/h8,10,16,18H,3-7,9,11-15,17H2,1-2H3,(H2,21,22,23) 1-(3-Butoxypropyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine CCCCOCCCNC(=NCC(C1=CC=CO1)N2CCCC2)NCC 2.500 111007963 PUBCHEM:(111007963) 2 387.272 881 14.686 731136170901152469 731118052665370042 11816 +1 1 0.051 0.051 -629.158 1.000 0.934 152.237 C40H59NO9 [M + H]+ C40H60NO9+ ATSMWJDCOFGSBL InChI=1S/C40H59NO9/c1-23(2)24-7-8-27-30(43)9-13-36(22-42)31-10-14-35-11-4-5-12-37-26(21-41-15-6-16-49-3)17-25(33(35)28(37)19-32(44)50-37)20-38(35,46)40(31,48)34(45)29(18-24)39(27,36)47/h17,19,22-25,27,29-31,33-34,41,43,45-48H,4-16,18,20-21H2,1-3H3 13,20,21,22,32-pentahydroxy-30-{[(3-methoxypropyl)amino]methyl}-28-oxo-17-(propan-2-yl)-29-oxaoctacyclo[22.5.2.1¹⁰,¹⁴.0¹,²⁶.0⁶,²².0⁶,²⁵.0⁹,²¹.0¹⁹,³²]dotriaconta-26,30-diene-10-carbaldehyde CC(C)C1CCC2C(CCC3(C2(C(C1)C(C4(C3CCC56C4(CC7C5C8=CC(=O)OC8(CCCC6)C(=C7)CNCCCOC)O)O)O)O)C=O)O 1.400 162831357;162831358 COCONUT:(CNP0093763);SUPERNATURAL:(SN0015164);PUBCHEM:(162831357 162831358) 3145730 698.427 881 14.687 731136181374329693 731118052715701694 11817 +1 1 0.910 0.910 -77.261 1.000 1.000 214.570 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 881 14.689 731136113300774882 731118052761839042 11818 +1 1 0.926 0.926 -96.266 1.000 1.000 95.671 C24H35NO3 [M + H]+ C24H36NO3+ CXZMPFWKQFDYFJ InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,12-dienamide CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.716 162940511 COCONUT:(CNP0210755);SUPERNATURAL:(SN0058651);PUBCHEM:(162940511);LOTUS:(Q104972196 Q104972195) 271581186 386.269 881 14.689 731136115095937018 731118052816364998 11819 +1 1 0.015 0.015 -550.681 1.000 0.990 80.290 C40H48N2O6 [M + Na]+ C40H48N2NaO6+ NHSJMHCYJKFIGL InChI=1S/C40H48N2O6/c1-41-15-13-27-21-37(45-5)39(47-7)23-29(27)33(41)19-25-9-11-35(43-3)31(17-25)32-18-26(10-12-36(32)44-4)20-34-30-24-40(48-8)38(46-6)22-28(30)14-16-42(34)2/h9-12,17-18,21-24,33-34H,13-16,19-20H2,1-8H3 1-({5'-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2',6-dimethoxy-[1,1'-biphenyl]-3-yl}methyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)C4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)OC)OC)OC 7.100 21582949;163034305;73805732 COCONUT:(CNP0313619);SUPERNATURAL:(SN0245881);PUBCHEM:(21582949 163034305 73805732);DSSTox:(DTXSID201102108) 137442099202 675.343 881 14.689 731136133932556466 731118052862502346 11820 +1 1 0.075 0.075 -450.088 1.000 1.000 173.586 C28H37NO3 [M + H]+ C28H38NO3+ LUFOQBNRKIKXAQ InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3 CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC 8.300 5705757;2753470 COCONUT:(CNP0455674);PUBCHEM:(5705757 2753470) 2097154 436.285 881 14.689 731136198587753507 731118052900251086 11821 +1 1 0.877 0.877 -152.193 1.000 1.000 76.111 C24H35NO3 [M + Na]+ C24H35NNaO3+ CXZMPFWKQFDYFJ InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,12-dienamide CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.716 162940511 COCONUT:(CNP0210755);SUPERNATURAL:(SN0058651);PUBCHEM:(162940511);LOTUS:(Q104972196 Q104972195) 271581186 408.252 881 14.690 731136116404559875 731118052942194130 11822 +1 1 0.109 0.109 -375.189 1.000 1.000 52.231 C37H72N2O5 [M + K]+ C37H72KN2O5+ LHZOJGJLBHJYIJ InChI=1S/C37H72N2O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-30-36(41)44-33(32-35(40)39-34(37(42)43)29-27-31-38)28-25-23-21-19-17-14-12-10-8-6-4-2/h33-34H,3-32,38H2,1-2H3,(H,39,40)(H,42,43) (2S)-5-amino-2-(3-hexadecanoyloxyhexadecanoylamino)pentanoic acid CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NC(CCCN)C(=O)O 10.500 9809322;101706611;24888888 LIPIDMAPS:(LMFA08020275);PUBCHEM:(9809322 101706611 24888888) 2147483650 663.510 881 14.691 731136119571259446 731118052984137174 11823 +1 1 0.543 0.543 -147.761 1.000 1.000 189.297 C22H33NO [M + Na]+ C22H33NNaO+ TWBUZSGAPOMQHC InChI=1S/C22H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h10-13,16-19,21H,4-7,14-15,20H2,1-3H3,(H,23,24) Octadeca-2E,4E,8E,10Z-Tetraene-12-Ynoic Acid Isobutylamide CCCCCC#CC=CC=CCCC=CC=CC(=O)NCC(C)C 6.700 86080848 COCONUT:(CNP0285570);SUPERNATURAL:(SN0361579);PUBCHEM:(86080848);LOTUS:(Q105265704 Q105265706 Q105265705 Q105265702) 271581186 350.246 882 14.692 731136114936553457 731118053026080218 11824 +1 1 0.937 0.979 -28.963 1.000 1.000 145.816 C26H37NO3 [M + H]+ C26H38NO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 412.286 882 14.696 731136202148717638 731118053063828958 11825 +1 1 0.592 0.592 -186.106 1.000 0.999 88.642 C19H19NO3 [M + H]+ C19H20NO3+ OPOVUMHLMNPXPL InChI=1S/C19H19NO3/c21-18-14-7-3-2-6-13(14)8-9-16-17(18)15(12-23-16)19(22)20-10-4-1-5-11-20/h2-3,6-7,12H,1,4-5,8-11H2 Piperidine, 1-((9,10-dihydro-4-oxo-4H-benzo(4,5)cyclohepta(1,2-b)furan-3-yl)carbonyl)- C1CCN(CC1)C(=O)C2=COC3=C2C(=O)C4=CC=CC=C4CC3 3.100 3068507 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3068507);DSSTox:(DTXSID00232405) 137506062338 310.144 882 14.697 731136119458013227 731118053101577698 11826 +1 1 0.060 0.060 -584.401 1.000 1.000 42.912 C47H70N2O6 [M + H]+ C47H71N2O6+ FUWGTKDNYPIOQU InChI=1S/C47H70N2O6/c1-33-17-18-37(27-35-11-7-12-36(26-35)28-45(3,49-30-33)22-25-55-5)34(2)10-6-14-39(31-51)41-19-20-47(44(41)53)42(16-9-24-50)43-38(13-8-15-40(43)32-52)29-46(47,54)21-23-48-4/h6-7,10-12,14,17,26,32,37-38,41-42,44,48-51,53-54H,2,8-9,13,15-16,18-25,27-31H2,1,3-5H3 3',5-dihydroxy-4-{1-hydroxy-6-[3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl}-1'-(3-hydroxypropyl)-3'-[2-(methylamino)ethyl]-3',4',4'a,5',6',7'-hexahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-8'-carbaldehyde CC1=CCC(CC2=CC(=CC=C2)CC(NC1)(C)CCOC)C(=C)C=CC=C(CO)C3CCC4(C3O)C(C5=C(CCCC5CC4(CCNC)O)C=O)CCCO 5.600 162861503;162861504;162861505 COCONUT:(CNP0124583);TeroMol:(TKC163741 TKC163742);SUPERNATURAL:(SN0096149);PUBCHEM:(162861503 162861504 162861505) 11534338 759.531 882 14.699 731136120166850627 731118053139326438 11827 +1 1 0.168 0.168 -275.486 1.000 0.990 195.681 C23H27NO2 [M + H]+ C23H28NO2+ SALFRFIYEMQASK InChI=1S/C23H27NO2/c1-14(2)6-5-7-15(3)8-10-19-22-20(12-16(4)23(19)26)18-11-9-17(25)13-21(18)24-22/h6,8-9,11-13,24-26H,5,7,10H2,1-4H3 Euchrestine D CC1=CC2=C(C(=C1O)CC=C(C)CCC=C(C)C)NC3=C2C=CC(=C3)O 6.800 5467514;375147 COCONUT:(CNP0277034);SUPERNATURAL:(SN0340149);PUBCHEM:(5467514 375147);LOTUS:(Q104398702 Q105248930);KNAPSACK:(SALFRFIYEMQASK-UHFFFAOYSA-N) 271581202 350.212 882 14.699 731136213607556349 731118053177075178 11828 +1 1 0.042 0.075 -328.620 1.000 0.995 58.620 C23H27NO2 [M + Na]+ C23H27NNaO2+ XGSIRVCZJNNOBQ InChI=1S/C23H27NO2/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25)10-9-17(16)22(2,3)26-21(13)19/h5-8,11,16-17,24-25H,9-10,12H2,1-4H3 Murrayamine O CC1=CC2=C(C3=C1OC(C4C3CC(CC4)(C)O)(C)C)NC5=CC=CC=C52 4.800 162981321;15286150;15286151 COCONUT:(CNP0253472);SUPERNATURAL:(SN0429711);PUBCHEM:(162981321 15286150 15286151);LOTUS:(Q105327785 Q105327787);KNAPSACK:(XGSIRVCZJNNOBQ-UHFFFAOYSA-N) 271581202 372.194 882 14.699 731136220872090910 731118053248378350 11829 +1 1 0.164 0.164 -496.497 1.000 0.988 34.349 C49H72N2O6 [M + H]+ C49H73N2O6+ PCRBCWBRCHNYAN InChI=1S/C49H72N2O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-45(54)50-32-33-51-46(55)37-42(53)36-41(52)30-31-43-39(4)28-29-40-34-38(3)35-44(47(40)43)57-48(56)49(5,6)8-2/h9-10,12-13,15-16,18-19,21-22,24-25,28-29,34,38,42-44,47,53H,4,7-8,11,14,17,20,23,26-27,30-33,35-37H2,1-3,5-6H3,(H,50,54)(H,51,55) [(3R,8R)-8-[(5R)-7-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-5-hydroxy-3,7-dioxoheptyl]-3-methyl-7-methylidene-2,3,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)CC(CC(=O)CCC1C2C(CC(C=C2C=CC1=C)C)OC(=O)C(C)(C)CC)O 8.400 145664721 PUBCHEM:(145664721) 2 785.546 882 14.700 731136222205879594 731118053286127090 11830 +1 1 0.684 0.684 -102.655 1.000 1.000 216.936 C22H33NO [M + H]+ C22H34NO+ TWBUZSGAPOMQHC InChI=1S/C22H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h10-13,16-19,21H,4-7,14-15,20H2,1-3H3,(H,23,24) Octadeca-2E,4E,8E,10Z-Tetraene-12-Ynoic Acid Isobutylamide CCCCCC#CC=CC=CCCC=CC=CC(=O)NCC(C)C 6.700 86080848 COCONUT:(CNP0285570);SUPERNATURAL:(SN0361579);PUBCHEM:(86080848);LOTUS:(Q105265704 Q105265706 Q105265705 Q105265702) 271581186 328.264 882 14.700 731136135090184385 731118053353235958 11831 +1 1 0.073 0.073 -479.794 1.000 0.500 152.934 C40H64N2O2 [M + H]+ C40H65N2O2+ ZWQWXPDQHDYQPH InChI=1S/C40H64N2O2/c1-3-39(35-21-19-23-37(43)31-35)25-13-17-29-41(33-39)27-15-11-9-7-5-6-8-10-12-16-28-42-30-18-14-26-40(4-2,34-42)36-22-20-24-38(44)32-36/h19-24,31-32,43-44H,3-18,25-30,33-34H2,1-2H3 3-[(3S)-3-ethyl-1-[12-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]dodecyl]azepan-3-yl]phenol CCC1(CCCCN(C1)CCCCCCCCCCCCN2CCCCC(C2)(CC)C3=CC(=CC=C3)O)C4=CC(=CC=C4)O 11.300 24827896 PUBCHEMANNOTATIONBIO;PUBCHEM:(24827896);PUBMED 16777282 605.505 882 14.700 731136137988448495 731118053399373306 11832 +1 1 0.266 0.266 -128.183 1.000 1.000 201.784 C21H33NO [M + H]+ C21H34NO+ KUSAOVKRQHPSCM InChI=1S/C21H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3 1-Isocyanatoicosa-5,8,11,14-tetraene CCCCCC=CCC=CCC=CCC=CCCCCN=C=O 7.900 85798181;88036561;88036563 PUBCHEM:(85798181 88036561 88036563) 2 316.264 882 14.702 731136138814726404 731118053445510654 11833 +1 1 0.072 0.072 -373.624 1.000 1.000 77.122 C37H64O5 [M + H3N + H]+ C37H68NO5+ KCYRZEFVHDREPK InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3 Tripoxyrollin CCCCCCCCCCC1C(O1)CCC2C(O2)CCC3C(O3)CCCCCCCCCCCCC4=CC(OC4=O)C 12.200 162895038;162895039;162895040;10099916;131753021 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0162381);HMDB:(HMDB0041092);SUPERNATURAL:(SN0182225);FooDB:(FDB020974);PUBCHEM:(162895038 162895039 162895040 10099916 131753021);DSSTox:(DTXSID201102758);LOTUS:(Q105139023 Q105139024 Q111734451 Q105139026);PUBCHEMANNOTATIONDRUG:(null);KNAPSACK:(KCYRZEFVHDREPK-UHFFFAOYSA-N) 138297737242 606.508 882 14.702 731136119751614529 731118053487453698 11834 +1 1 0.294 0.560 -144.109 1.000 1.000 263.361 C27H36O2 [M + H]+ C27H37O2+ VIAXZJZCXWZOOV InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)17-19-26(28)29)13-9-14-23(3)16-18-25-24(4)15-10-20-27(25,5)6/h7-9,11-14,16-19H,10,15,20H2,1-6H3,(H,28,29) 4,9,13-trimethyl-15-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenoic acid CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC(=O)O)C)C 7.057 87442809;152135180 COCONUT:(CNP0282473);TeroMol:(TKC025526);SUPERNATURAL:(SN0390889);PUBCHEM:(87442809 152135180) 11534338 393.279 882 14.704 731136137803899109 731118053588117002 11836 +1 1 0.662 0.662 -62.735 1.000 1.000 153.904 C18H31NO [M + H]+ C18H32NO+ NYLFQLXBQJZGOR InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-9,13-14,16-17H2,1H3 Tetradeca-2E,4E-Dienoic Acid Pyrrolidide CCCCCCCCCC=CC=CC(=O)N1CCCC1 5.900 21634289;10923868;73816696 COCONUT:(CNP0321042);SUPERNATURAL:(SN0258572);PUBCHEM:(21634289 10923868 73816696);LOTUS:(Q105187553 Q105187554) 271581186 278.248 882 14.705 731136124944162916 731118053634254350 11837 +1 1 0.996 0.996 -123.059 1.000 1.000 145.000 C25H37NO3 [M + H]+ C25H38NO3+ KESXSTIZZYHNCT InChI=1S/C25H37NO3/c1-21(2)19-26-25(27)15-13-11-9-7-5-3-4-6-8-10-12-14-22-16-17-23-24(18-22)29-20-28-23/h11-14,16-18,21H,3-10,15,19-20H2,1-2H3,(H,26,27) (3E,13E)-14-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)tetradeca-3,13-dienamide CC(C)CNC(=O)CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.400 10905431 PUBCHEM:(10905431) 2 400.285 882 14.706 731136126663827560 731118053680391698 11838 +1 2 -Infinity -Infinity -454.032 0.215 0.011 42.525 C37H68N4O6 [M + H]+ C37H69N4O6+ NFZDESAARDGIFN InChI=1S/C37H68N4O6/c1-9-16-28(39-34(45)30(23-27-19-14-11-15-20-27)41-35(46)47-37(6,7)8)33(44)40-29(22-26-17-12-10-13-18-26)31(42)21-25(2)32(43)38-24-36(3,4)5/h25-31,42H,9-24H2,1-8H3,(H,38,43)(H,39,45)(H,40,44)(H,41,46) Boc-D-Cha-Nva-Unk CCCC(C(=O)NC(CC1CCCCC1)C(CC(C)C(=O)NCC(C)(C)C)O)NC(=O)C(CC2CCCCC2)NC(=O)OC(C)(C)C 8.500 10794498 PUBCHEM:(10794498) 2 665.520 882 14.706 731136129390125170 731118053718140438 11839 +1 1 0.028 0.028 -476.823 1.000 0.763 37.310 C44H68N2O4 [M + H]+ C44H69N2O4+ ZJTIZZVVBSXYPU InChI=1S/C44H68N2O4/c1-13-34(22-21-32(2)50-39(48)41(7,8)9)37(36-23-25-44(31-43(44,11)33(36)3)46-28-26-45(12)27-29-46)42(10,35-19-16-14-15-17-20-35)24-18-30-49-38(47)40(4,5)6/h13,16,19-21,23,25,34,37H,1,14-15,17-18,22,24,26-31H2,2-12H3 [(E)-4-cyclohepta-1,6-dien-1-yl-5-[(1R)-1,2-dimethyl-6-(4-methylpiperazin-1-yl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-9-(2,2-dimethylpropanoyloxy)-6-ethenyl-4-methyldec-8-enyl] 2,2-dimethylpropanoate CC1=C(C=CC2(C1(C2)C)N3CCN(CC3)C)C(C(CC=C(C)OC(=O)C(C)(C)C)C=C)C(C)(CCCOC(=O)C(C)(C)C)C4=CCCCC=C4 9.200 138493195 PUBCHEM:(138493195) 2 689.526 882 14.706 731136131227230364 731118053755889178 11840 +1 1 0.015 0.015 -359.026 1.000 1.000 162.461 C30H40N2O2 [M + H]+ C30H41N2O2+ ZGKQTNYTTPHDRG InChI=1S/C30H40N2O2/c33-25(21-29-27-15-9-7-11-23(27)17-19-31-29)13-5-3-1-2-4-6-14-26(34)22-30-28-16-10-8-12-24(28)18-20-32-30/h7-12,15-16,29-32H,1-6,13-14,17-22H2 Octamethylenedicarbonyldimethylenebis(1,2,3,4-tetrahydroisoquinoline) C1CNC(C2=CC=CC=C21)CC(=O)CCCCCCCCC(=O)CC3C4=CC=CC=C4CCN3 4.600 52637 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(52637);DSSTox:(DTXSID90994944) 137506062338 461.317 882 14.706 731136130933629062 731118053797832222 11841 +1 1 0.083 0.083 -305.936 1.000 1.000 44.929 C23H35NO3 [M + H]+ C23H36NO3+ KLTKANDBJQMVDA InChI=1S/C23H35NO3/c1-3-4-5-6-7-8-9-10-11-12-16-27-20-15-13-14-19(17-20)22-21(25)18-24(2)23(22)26/h13-15,17,25H,3-12,16,18H2,1-2H3 2H-Pyrrol-2-one, 1,5-dihydro-3-(3-(dodecyloxy)phenyl)-4-hydroxy-1-methyl- CCCCCCCCCCCCOC1=CC=CC(=C1)C2=C(CN(C2=O)C)O 6.400 54699182 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(54699182);DSSTox:(DTXSID30156504) 137506062338 374.269 882 14.707 731136140161097993 731118053843969570 11842 +1 1 0.020 0.020 -532.835 0.999 0.293 63.050 C21H41NO4Si [M + Na]+ C21H41NNaO4Si+ LLDUIQYDLIHGDB InChI=1S/C21H41NO4Si/c1-19(2,3)26-18(23)22-13-9-17(10-14-22)24-15-21(11-12-21)16-25-27(7,8)20(4,5)6/h17H,9-16H2,1-8H3 Tert-butyl 4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]piperidine-1-carboxylate CC(C)(C)OC(=O)N1CCC(CC1)OCC2(CC2)CO[Si](C)(C)C(C)(C)C 4.978 140794948 PUBCHEM:(140794948) 2 422.269 882 14.708 731136147446604088 731118053881718310 11843 +1 1 0.999 0.999 -8.255 1.000 1.000 182.223 C25H33NO3 [M + H]+ C25H34NO3+ AVGVCMDFODSDCK InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2 Piperchabamide C C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.500 75029816;44454018 COCONUT:(CNP0122229);CHEBI:(181526);SUPERNATURAL:(SN0016322);PUBCHEM:(75029816 44454018);LOTUS:(Q104919488 Q104919487);GNPS:(CCMSLIB00000847003);PUBMED:(null) 271585378 396.254 883 14.711 731136156422414826 731118053927855658 11844 +1 1 0.017 0.017 -399.703 1.000 1.000 135.511 C26H39NO4 [M + H]+ C26H40NO4+ NPWKEUKXVOMELT InChI=1S/C26H39NO4/c1-8-14(3)22-24(29)21(25(30)27(22)7)23(28)20-18(26(6)16(5)31-26)10-9-17-12-13(2)11-15(4)19(17)20/h9-10,13-20,22,28H,8,11-12H2,1-7H3 Spylidone CCC(C)C1C(=O)C(=C(C2C(C=CC3C2C(CC(C3)C)C)C4(C(O4)C)C)O)C(=O)N1C 5.500 163050956;163050957;101723068;76171059;89036627;54687121 COCONUT:(CNP0334545);TeroMol:(TKC025014 TKC080643);CHEBI:(180997);SUPERNATURAL:(SN0252104);PUBCHEM:(163050956 163050957 101723068 76171059 89036627 54687121);LOTUS:(Q104179891 Q77279028);PUBMED:(null) 279969890 430.296 883 14.711 731136150932070780 731118053965604398 11845 +1 2 0.047 0.047 -569.722 0.056 0.077 33.412 C44H64N2O4 [M + H]+ C44H65N2O4+ ALBFOIQKTORSNQ InChI=1S/C44H64N2O4/c1-5-45-23-39(3)11-6-12-43-31(39)20-29(36(43)45)42-15-8-28(34(47)35(42)43)27(21-42)22-49-18-17-46-24-44-30(40(4)13-10-33(44)50-38(40)46)9-16-41-14-7-26(19-32(41)44)25(2)37(41)48/h21,26,28-38,47-48H,2,5-20,22-24H2,1,3-4H3 11-[2-({7-ethyl-14-hydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadec-11-en-12-yl}methoxy)ethyl]-5-methyl-17-methylidene-9-oxa-11-azahexacyclo[14.2.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0⁸,¹³]icosan-18-ol CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C6)COCCN7CC89C(CCC12C8CC(CC1)C(=C)C2O)C1(C7OC9CC1)C)O)C 5.800 163009967;102258287 COCONUT:(CNP0284954);SUPERNATURAL:(SN0008459);PUBCHEM:(163009967 102258287) 3145730 685.492 883 14.712 731136150680412528 731118054049490486 11847 +1 1 0.186 0.524 -185.392 1.000 1.000 175.127 C23H39NO2 [M + H]+ C23H40NO2+ HTNMZCWZEMNFCR InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22(2)25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26) N-(2-hydroxypropyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)O 5.800 5283424;101665771;101665772;10361237;49824026;44299291 COCONUT:(CNP0144638);LIPIDMAPS:(LMFA08020041);SUPERNATURAL:(SN0135018);PUBCHEM:(5283424 101665771 101665772 10361237 49824026 44299291);PUBMED:(null) 2150629442 362.306 883 14.714 731136135685775561 731118054091433530 11848 +1 1 0.384 0.384 -135.772 1.000 1.000 115.675 C18H33NO [M + H]+ C18H34NO+ AGJAUFUNZWHLKE InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E-Dienoic Acid Isobutylamide CCCCCCCCCC=CC=CC(=O)NCC(C)C 6.600 85248609;10731388 COCONUT:(CNP0131538);SUPERNATURAL:(SN0004912);PUBCHEM:(85248609 10731388);LOTUS:(Q104911804 Q103816095);PUBMED:(null) 271581250 280.264 883 14.716 731136151313752459 731118054137570878 11849 +1 1 0.083 0.083 -533.422 1.000 0.995 59.916 C49H68N2O6 [M + H]+ C49H69N2O6+ POBGPCVUKBTWEA InChI=1S/C49H68N2O6/c1-34-13-14-39(28-37-10-8-11-38(27-37)29-45(4,51-31-34)23-26-57-6)35(2)9-7-12-41(33-54)42-16-18-48-44-43(36(3)32-53)40(30-47(48,55)21-24-50-5)15-17-46(44,22-25-52)19-20-49(42,48)56/h7-13,15,17,19-20,27,32,39-40,42,44,50-52,54-56H,2,14,16,18,21-26,28-31,33H2,1,3-6H3 2-(5,14-dihydroxy-4-{1-hydroxy-6-[3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl}-8-(2-hydroxyethyl)-14-[2-(methylamino)ethyl]tetracyclo[9.2.2.0¹,⁵.0⁸,¹³]pentadeca-6,9-dien-12-ylidene)propanal CC1=CCC(CC2=CC(=CC=C2)CC(NC1)(C)CCOC)C(=C)C=CC=C(CO)C3CCC45C3(C=CC6(C4C(=C(C)C=O)C(CC5(CCNC)O)C=C6)CCO)O 5.300 162978080;162978081;162978082 COCONUT:(CNP0250101);TeroMol:(TKC182482 TKC182481);SUPERNATURAL:(SN0290659);PUBCHEM:(162978080 162978081 162978082) 11534338 781.515 883 14.716 731136140509225236 731118054187902530 11850 +1 1 0.044 0.044 -559.918 1.000 0.974 140.722 C49H70N2O6 [M + H]+ C49H71N2O6+ DIPMZGXKEBWQAW InChI=1S/C49H70N2O6/c1-34-14-15-39(28-36-10-7-11-37(27-36)29-46(3,51-30-34)23-26-57-5)35(2)9-6-12-40(31-53)42-17-21-49(45(42)55)44-38(18-25-52)16-20-47(33-48(49,56)22-24-50-4)19-8-13-41(32-54)43(44)47/h6-7,9-12,14,16,20,27,32,38-39,42,44-45,50-53,55-56H,2,8,13,15,17-19,21-26,28-31,33H2,1,3-5H3 5,9'-dihydroxy-4-{1-hydroxy-6-[3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl}-13'-(2-hydroxyethyl)-9'-[2-(methylamino)ethyl]spiro[cyclopentane-1,8'-tricyclo[5.3.3.0¹,⁶]tridecane]-5',11'-diene-5'-carbaldehyde CC1=CCC(CC2=CC(=CC=C2)CC(NC1)(C)CCOC)C(=C)C=CC=C(CO)C3CCC4(C3O)C5C(C=CC6(C5=C(CCC6)C=O)CC4(CCNC)O)CCO 5.900 163015386;163015387;163015388 COCONUT:(CNP0291024);TeroMol:(TKC188697 TKC188696);SUPERNATURAL:(SN0066740);PUBCHEM:(163015386 163015387 163015388) 11534338 783.531 883 14.718 731136151460553107 731118054225651270 11851 +1 1 0.770 0.770 -64.695 1.000 1.000 247.693 C22H35NO [M + H]+ C22H36NO+ BUFHXSXUDSRSHZ InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,9-trien-12-ynamide CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C 6.900 163000002 COCONUT:(CNP0273658);SUPERNATURAL:(SN0035586);PUBCHEM:(163000002);LOTUS:(Q104946063 Q104946062) 271581186 330.280 883 14.722 731136152593015199 731118054275982922 11852 +1 1 -Infinity -Infinity -340.674 1.000 1.000 72.297 C15H32FNO2 [M + Na]+ C15H32FNNaO2+ KIIPYAOCKRHVHI InChI=1S/C15H32FNO2/c16-12-10-8-6-4-2-1-3-5-7-9-11-15(17,13-18)14-19/h18-19H,1-14,17H2 2-Amino-2-(12-fluorododecyl)propane-1,3-diol C(CCCCCCF)CCCCCC(CO)(CO)N 3.400 21849149 PUBCHEM:(21849149) 2 300.230 883 14.723 731136179868574514 731118054317925966 11853 +1 1 0.157 0.157 -216.960 1.000 1.000 135.850 C27H40N2O3 [M + H]+ C27H41N2O3+ GUMMWFVYYGMFGB InChI=1S/C27H40N2O3/c1-32-25-13-11-21(12-14-25)19-29(27(31)24-7-3-2-4-8-24)20-22-15-17-28(18-16-22)26(30)23-9-5-6-10-23/h11-14,22-24H,2-10,15-20H2,1H3 N-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-N-[(4-methoxyphenyl)methyl]cyclohexanecarboxamide COC1=CC=C(C=C1)CN(CC2CCN(CC2)C(=O)C3CCCC3)C(=O)C4CCCCC4 5.100 1060500 PUBCHEM:(1060500) 2 441.312 884 14.726 731136162890031723 731118054397617750 11855 +1 1 0.022 0.022 -419.149 1.000 1.000 39.517 C37H57NO [M + H]+ C37H58NO+ JGVGCZFKHHNOKU InChI=1S/C37H57NO/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27H,9-13,16,18,20,22,24,28,38H2,1-8H3 2-Hexaprenyl-6-methoxyphenylamine CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)OC)N)C)C)C)C)C)C 12.400 90658269 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD-15193);PUBCHEM:(90658269);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 50333762 532.452 884 14.727 731136148054778188 731118054435366490 11856 +1 1 0.032 0.032 -270.343 1.000 1.000 106.166 C21H31NO [M + H]+ C21H32NO+ DJLHWCOHXDKWIP InChI=1S/C21H31NO/c1-17(9-7-10-18(2)14-16-22-23-6)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14,16H,8,11,15H2,1-6H3 syn-Retinal methoxime CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=NOC)C)C 5.787 9604046;87233956;5378179 TeroMol:(TKC092339 TKC092317);PUBCHEM:(9604046 87233956 5378179) 8388610 314.248 884 14.727 731136158091747855 731118054473115230 11857 +1 1 0.056 0.056 -416.036 1.000 1.000 35.590 C27H39N3O3 [M + H]+ C27H40N3O3+ MMKAXNSSQNZMQY InChI=1S/C27H39N3O3/c1-16(24(32)30-26(3,4)5)20-11-13-27(6)14-12-21(17(2)22(27)23(20)31)29-25(33)19-9-7-18(15-28)8-10-19/h7-10,16-17,20-23,31H,11-14H2,1-6H3,(H,29,33)(H,30,32) N-{7-[1-(tert-butylcarbamoyl)ethyl]-8-hydroxy-1,4a-dimethyl-decahydronaphthalen-2-yl}-4-cyanobenzamide CC1C(CCC2(C1C(C(CC2)C(C)C(=O)NC(C)(C)C)O)C)NC(=O)C3=CC=C(C=C3)C#N 4.300 28962655;28962657;74578578;162802171;162802172;45361432 COCONUT:(CNP0025442);TeroMol:(TKC153746 TKC153748 TKC153749 TKC153747);SUPERNATURAL:(SN0229544);PUBCHEM:(28962655 28962657 74578578 162802171 162802172 45361432) 11534338 454.307 884 14.729 731136155344478675 731118054586361450 11860 +1 1 0.786 0.786 -124.254 1.000 1.000 242.708 C21H37NO2 [M + H]+ C21H38NO2+ DNFMEPZINGTXDR InChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20-23/h7-8,10-11,13-14,23H,2-6,9,12,15-20H2,1H3,(H,22,24) (6Z,9Z,12Z)-N-(2-hydroxyethyl)nonadeca-6,9,12-trienamide CCCCCCC=CCC=CCC=CCCCCC(=O)NCCO 5.500 58611784 PUBCHEM:(58611784) 2 336.290 884 14.737 731136159505228343 731118054703801970 11863 +1 1 0.080 0.080 -411.140 1.000 1.000 53.477 C26H35NO4 [M + H]+ C26H36NO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 426.264 884 14.740 731136148470014289 731118054741550710 11864 +1 1 0.032 0.052 -439.177 1.000 1.000 103.678 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 884 14.740 731136153196994994 731118054783493754 11865 +1 1 0.122 0.122 -401.202 1.000 1.000 31.599 C26H35NO4 [M + Na]+ C26H35NNaO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 448.246 884 14.741 731136160348283461 731118054821242494 11866 +1 2 0.179 0.348 -230.715 0.067 0.728 20.845 C18H35N3O4 [M + H]+ C18H36N3O4+ BBQABUDWDUKJMB InChI=1S/C18H35N3O4/c1-7-10(4)13(19)16(22)20-14(11(5)8-2)17(23)21-15(18(24)25)12(6)9-3/h10-15H,7-9,19H2,1-6H3,(H,20,22)(H,21,23)(H,24,25) (2S)-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)O)N 1.936 4399479;124929032;124929033;157298594;7350169;7350170;124420573;92232548;45049904;93532772;93532773;93532774 CHEBI:(158508);PUBCHEM:(4399479 124929032 124929033 157298594 7350169 7350170 124420573 92232548 45049904 93532772 93532773 93532774) 34 358.272 885 14.746 731136169663832758 731118054863185538 11867 +1 1 0.688 0.688 -85.684 1.000 1.000 145.249 C20H31NO [M + H]+ C20H32NO+ OIPHBJBKSAKTTI InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C 6.000 5281152;441549 COCONUT:(CNP0297552);CHEBI:(282);SUPERNATURAL:(SN0266425);KEGG:(C08454);PUBCHEM:(5281152 441549);DSSTox:(DTXSID001183053);LOTUS:(Q105192653 Q27105288);KNAPSACK:(OIPHBJBKSAKTTI-UHFFFAOYSA-N) 137710534962 302.248 885 14.746 731136170829849294 731118054905128582 11868 +1 1 0.933 0.933 -43.602 1.000 1.000 172.810 C25H35NO3 [M + H]+ C25H36NO3+ JFGPNOXTEWMCEU InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2 13-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)trideca-2,12-dien-1-one C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.900 71665600;78144598 COCONUT:(CNP0130428);SUPERNATURAL:(SN0163876);PUBCHEM:(71665600 78144598);PUBMED:(null) 3145794 398.270 885 14.749 731136188928271266 731118054947071626 11869 +1 1 0.030 0.043 -683.305 0.399 0.336 104.575 C37H48N6O3 [M + K]+ C37H48KN6O3+ MITCRNPPJXTXCA InChI=1S/C37H47N6O3/c1-2-3-6-29(38)7-4-8-30-27(13-12-26-20-25-11-10-24(15-18-44)19-28(25)21-31(26)30)22-34(42-35-9-5-16-40-35)32(23-36(45)46)33-14-17-41-37(39)43-33/h5,9-13,16,18-21,23,27,29-30,33-34,40H,2-4,6-8,14-15,17,22,38H2,1H3,(H,45,46)(H3,39,41,43)/q-1 [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide CCCCC(CCCC1C(C=CC2=C1C=C3C=C(C=CC3=C2)CC=O)CC(C(=CC(=O)O)C4CCN=C(N4)N)[N-]C5=CC=CN5)N 5.688 162791256;162791258 COCONUT:(CNP0006431);SUPERNATURAL:(SN0289006);PUBCHEM:(162791256 162791258) 3145730 663.343 885 14.750 731136189012157357 731118054993208974 11870 +1 1 0.665 0.665 -216.482 0.998 0.997 44.348 C42H76N2O2 [M + H]+ C42H77N2O2+ DYMDLKVFFBVXIN InChI=1S/C42H76N2O2/c1-3-5-7-9-11-27-31-35-39-43-41(45)37-33-29-25-23-21-19-17-15-13-14-16-18-20-22-24-26-30-34-38-42(46)44-40-36-32-28-12-10-8-6-4-2/h3-12,17-40H2,1-2H3,(H,43,45)(H,44,46) N,N'-didecyldocosa-10,12-diynediamide CCCCCCCCCCNC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)NCCCCCCCCCC 15.200 146309117 PUBCHEM:(146309117) 2 641.599 885 14.751 731136189272204226 731118055030957714 11871 +1 1 0.453 0.453 -123.992 1.000 1.000 122.621 C17H31NO [M + H]+ C17H32NO+ VTWDGOQFLZYOQR InChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-11-14-17(19)18-15-12-10-13-16-18/h11,14H,2-10,12-13,15-16H2,1H3 N-[(Z)-dodec-2-enoyl]piperidine CCCCCCCCCC=CC(=O)N1CCCCC1 5.600 92136111;91715831 CHEBI:(87155);PUBCHEM:(92136111 91715831) 34 266.248 885 14.752 731136150864961914 731118055077095062 11872 +1 1 0.110 0.110 -388.664 1.000 1.000 20.580 C34H62N2O2 [M + H]+ C34H63N2O2+ XQMBKYMPLROVHU InChI=1S/C34H62N2O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-34(38)36-32-29-28-31(30-32)35-33(37)26-24-22-20-12-10-8-6-4-2/h4,6,15-16,31-32H,3,5,7-14,17-30H2,1-2H3,(H,35,37)(H,36,38) N-[3-(undec-9-enoylamino)cyclopentyl]octadec-9-enamide CCCCCCCCC=CCCCCCCCC(=O)NC1CCC(C1)NC(=O)CCCCCCCC=CC 11.100 123299875 PUBCHEM:(123299875) 2 531.489 885 14.753 731136148629397849 731118055156786846 11874 +1 1 0.266 0.266 -175.457 1.000 1.000 52.153 C23H41NO2 [M + H]+ C23H42NO2+ GRPWUOMZDOTPOW InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26) (9Z,12Z,15Z)-N-(2-hydroxyethyl)henicosa-9,12,15-trienamide CCCCCC=CCC=CCC=CCCCCCCCC(=O)NCCO 6.600 44333872 PUBCHEM:(44333872);PUBMED:(null) 66 364.322 885 14.754 731136151422804365 731118055194535586 11875 +1 1 0.957 0.987 -18.815 1.000 1.000 148.198 C26H37NO3 [M + H]+ C26H38NO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 412.285 885 14.755 731136154253959624 731118055232284326 11876 +1 1 0.975 0.975 -34.792 1.000 1.000 110.229 C19H31NO [M + H]+ C19H32NO+ DHGGORSOUREXQR InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3 1-[(2E,4E,8Z)-Tetradecatrienoyl]Piperidine CCCCCC=CCCC=CC=CC(=O)N1CCCCC1 5.300 85424382;11173777 COCONUT:(CNP0121080);SUPERNATURAL:(SN0065707);PUBCHEM:(85424382 11173777);LOTUS:(Q104980016);PUBMED:(null) 271581250 290.248 885 14.757 731136151162757511 731118055311976110 11878 +1 1 0.346 0.346 -179.646 1.000 1.000 97.358 C24H33NO [M + H]+ C24H34NO+ RKPKQMRROGXPMD InChI=1S/C24H33NO/c1-7-10-11-12-23(20(5)9-3)24(26)25-17-15-22(16-18-25)21(6)14-13-19(4)8-2/h2,7,10,12-14,22H,5,9,11,15-18H2,1,3-4,6H3 (2E,5E)-2-but-1-en-2-yl-1-[4-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]piperidin-1-yl]hepta-2,5-dien-1-one CCC(=C)C(=CCC=CC)C(=O)N1CCC(CC1)C(=CC=C(C)C#C)C 6.700 130217065 PUBCHEM:(130217065) 2 352.264 886 14.760 731136158523761178 731118055349724850 11879 +1 1 0.005 0.005 -370.394 0.995 0.996 21.434 C48H80N2O4 [M + H]+ C48H81N2O4+ DTBXRARWVULJBA InChI=1S/C48H80N2O4/c1-5-9-13-17-33-49(34-18-14-10-6-2)37-21-23-47(51)41-53-39-43-25-29-45(30-26-43)46-31-27-44(28-32-46)40-54-42-48(52)24-22-38-50(35-19-15-11-7-3)36-20-16-12-8-4/h25-32H,5-24,33-42H2,1-4H3 5-(Dihexylamino)-1-[[4-[4-[[5-(dihexylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one CCCCCCN(CCCCCC)CCCC(=O)COCC1=CC=C(C=C1)C2=CC=C(C=C2)COCC(=O)CCCN(CCCCCC)CCCCCC 12.300 139955440 PUBCHEM:(139955440) 2 749.619 886 14.767 731136160570581581 731118055437805242 11881 +1 1 0.244 0.244 -127.295 1.000 1.000 104.681 C24H45NO [M + H]+ C24H46NO+ LMZPUHBJSQVRHE InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h18-21,23H,4-17,22H2,1-3H3,(H,25,26) N-(2-methylpropyl)icosa-2,4-dienamide CCCCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C 9.800 6441067;162757 COCONUT:(CNP0143591);SUPERNATURAL:(SN0209972);MESH:(6441067);PUBCHEM:(6441067 162757);LOTUS:(Q105154215 Q105154214);PUBMED:(null) 271581254 364.358 886 14.768 731136154589503952 731118055492331198 11882 +1 1 0.184 0.184 -472.343 1.000 0.838 115.766 C44H70N2O2 [M + H]+ C44H71N2O2+ OWTHLVVAMQPRKE InChI=1S/C44H70N2O2/c1-26(2)23-36-45-46-38(48-36)32-24-29(40(32,8)9)25-35(47)44-20-16-30(27(3)4)37(44)31-13-14-34-41(10)18-15-28(5)39(6,7)33(41)17-19-43(34,12)42(31,11)21-22-44/h26,28-34,37H,3,13-25H2,1-2,4-12H3 1-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-[(1S,3S)-2,2-dimethyl-3-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]cyclobutyl]ethanone CC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C(=O)CC6CC(C6(C)C)C7=NN=C(O7)CC(C)C)C(=C)C)C 12.900 160120246 PUBCHEM:(160120246) 2 659.552 886 14.769 731136155650662879 731118055538468546 11883 +1 1 0.019 0.028 -447.247 1.000 1.000 117.742 C24H35NO4 [M + H]+ C24H36NO4+ UKPHXKTZKORVBO InChI=1S/C24H35NO4/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-6-8-19(26)20(27)12-21(28)24(17,22)23(29)25-18/h10-11,13,16-18,20,22,27H,6-9,12H2,1-5H3,(H,25,29) Aspochalasin S CC1C2C(NC(=O)C23C(C=C(CCCC(=O)C(CC3=O)O)C)C=C1C)CC(C)C 2.500 163186135;162887449;162887450;162887451;139587689 COCONUT:(CNP0154065);SUPERNATURAL:(SN0372944);PUBCHEM:(163186135 162887449 162887450 162887451 139587689);LOTUS:(Q104198315 Q105274771 Q105274772) 271581186 402.265 886 14.773 731136178522202898 731118055580411590 11884 +1 1 0.037 0.037 -496.518 1.000 1.000 101.693 C25H30ClN3O5 [M + H]+ C25H31ClN3O5+ OVOOTKJHEPGNLP InChI=1S/C25H30ClN3O5/c1-33-13-12-29-21(23(31)27-16-7-3-2-4-8-16)25-11-10-18(34-25)19(20(25)24(29)32)22(30)28-17-9-5-6-15(26)14-17/h5-6,9-11,14,16,18-21H,2-4,7-8,12-13H2,1H3,(H,27,31)(H,28,30) (1S,2S,5S,6R,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide COCCN1C(C23C=CC(O2)C(C3C1=O)C(=O)NC4=CC(=CC=C4)Cl)C(=O)NC5CCCCC5 1.700 87049275;16002154;100612510;100612525;93011303;93011304 SUPERNATURAL:(SN0276381);PUBCHEM:(87049275 16002154 100612510 100612525 93011303 93011304) 1048578 488.194 886 14.774 731136205927785594 731118055660103374 11886 +1 1 0.243 0.243 -239.030 1.000 1.000 154.065 C26H35NO3 [M + H]+ C26H36NO3+ QRGULCNSMAIZJE InChI=1S/C26H35NO3/c1-21(2)15-17-23(27)24(28)14-12-10-8-6-4-3-5-7-9-11-13-22-16-18-25-26(19-22)30-20-29-25/h8,10-14,16,18-19,21,27H,3-7,9,15,17,20H2,1-2H3 18-(1,3-Benzodioxol-5-yl)-5-imino-2-methyloctadeca-7,9,17-trien-6-one CC(C)CCC(=N)C(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 123737544 PUBCHEM:(123737544) 2 410.270 886 14.774 731136179080045353 731118055706240722 11887 +1 6 0.114 0.114 -232.733 0.012 0.015 25.781 C19H37O8P [M + H]+ C19H38O8P+ NXJWZPAHKDBCHE InChI=1S/C19H37O8P/c1-4-7-9-11-13-18(20)24-15-17(16-26-28(22,23)25-6-3)27-19(21)14-12-10-8-5-2/h17H,4-16H2,1-3H3,(H,22,23) [(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] heptanoate CCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCC 4.100 156022494 PUBCHEMANNOTATIONBIO;PUBCHEM:(156022494) 16777218 425.229 886 14.774 731136157085114874 731118055743989462 11888 +1 1 0.771 0.910 -36.078 1.000 1.000 173.294 C20H35NO [M + H]+ C20H36NO+ QJFBVQUFPMOHQK InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4,10-trienamide CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 6.700 91697623;71665601;78144599 COCONUT:(CNP0203398);SUPERNATURAL:(SN0306930);PUBCHEM:(91697623 71665601 78144599);PUBMED:(null) 3145794 306.280 886 14.775 731136157701677568 731118055785932506 11889 +1 1 0.051 0.051 -277.248 0.982 0.999 53.261 C26H42N2O3 [M + H]+ C26H43N2O3+ SINCREJZYIHLQD InChI=1S/C26H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)27-22-23-18-20-24(21-19-23)26(30)28-31/h9-10,18-21,31H,2-8,11-17,22H2,1H3,(H,27,29)(H,28,30) N-hydroxy-4-[[[(Z)-octadec-9-enoyl]amino]methyl]benzamide CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC=C(C=C1)C(=O)NO 7.300 44454442 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44454442);PUBMED:(null) 16777282 431.327 887 14.775 731136158859305510 731118055823681246 11890 +1 1 0.035 0.035 -447.284 1.000 0.999 12.438 C24H35NO3 [M + Na]+ C24H35NNaO3+ KXBXJDAVBNHVKW InChI=1S/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h10-21H,2-9,22H2,1H3,(H,25,26)(H,27,28) Docosahexaenoylglycine CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NCC(=O)O 7.400 53442581;77519575 CHEBI:(184045);PUBCHEM:(53442581 77519575);PUBMED:(null) 98 408.252 887 14.778 731136159459090996 731118055899178726 11892 +1 2 0.046 0.046 -478.290 0.156 0.028 23.331 C24H35NO3 [M + K]+ C24H35KNO3+ KXBXJDAVBNHVKW InChI=1S/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h10-21H,2-9,22H2,1H3,(H,25,26)(H,27,28) Docosahexaenoylglycine CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NCC(=O)O 7.400 53442581;77519575 CHEBI:(184045);PUBCHEM:(53442581 77519575);PUBMED:(null) 98 424.225 887 14.778 731136180145398595 731118055978870510 11894 +1 1 0.899 0.899 -96.180 1.000 1.000 144.261 C24H35NO3 [M + H]+ C24H36NO3+ CXZMPFWKQFDYFJ InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,12-dienamide CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.716 162940511 COCONUT:(CNP0210755);SUPERNATURAL:(SN0058651);PUBCHEM:(162940511);LOTUS:(Q104972196 Q104972195) 271581186 386.269 887 14.778 731136181227529045 731118056020813554 11895 +1 1 0.039 0.054 -577.830 1.000 1.000 57.913 C31H50O8 [M - H2O + H]+ C31H49O7+ YDDWNFAREJHFEH InChI=1S/C31H50O8/c1-8-24(33)22(6)30-25(37-30)17-19(3)11-10-12-20(4)29-21(5)13-14-26(38-27(34)9-2)31(7,36)16-15-23(32)18-28(35)39-29/h10-14,19,21-26,29-30,32-33,36H,8-9,15-18H2,1-7H3 7,10-dihydroxy-2-{7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl}-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl propanoate CCC(C(C)C1C(O1)CC(C)C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)O)OC(=O)CC)C)O 4.700 23149348;162873559;11410245;72836325 COCONUT:(CNP0138438);TeroMol:(TKC165680);SUPERNATURAL:(SN0447136);PUBCHEM:(23149348 162873559 11410245 72836325) 11534338 533.348 887 14.780 731136159974990398 731118056058562294 11896 +1 1 0.084 0.084 -521.262 1.000 1.000 119.234 C36H46N2O4 [M + H]+ C36H47N2O4+ FUQNVLVKZFXFNI InChI=1S/C36H46N2O4/c1-36(2)20-7-22-37(26-36)21-5-6-25-42-30-14-10-27(11-15-30)28-18-23-38(24-19-28)35(41)33-16-12-29(13-17-34(39)40)31-8-3-4-9-32(31)33/h3-4,8-12,14-16,28H,5-7,13,17-26H2,1-2H3,(H,39,40) 3-(4-(4-(4-(4-(3,3-Dimethyl-1-piperidyl)butoxy)phenyl)piperidine-1-carbonyl)-1-naphthyl)propanoic acid CC1(CCCN(C1)CCCCOC2=CC=C(C=C2)C3CCN(CC3)C(=O)C4=CC=C(C5=CC=CC=C54)CCC(=O)O)C 4.700 76956202 MESH:(76956202);PUBCHEM:(76956202);PUBMED:(null) 70 571.354 887 14.781 731136183228212073 731118056096311034 11897 +1 1 0.031 0.031 -629.242 0.996 0.998 87.336 C32H46N4O4 [M + Na]+ C32H46N4NaO4+ HMBCALNWBAQCBA InChI=1S/C32H46N4O4/c1-7-35(8-2)14-15-36-28(30(38)34-24-11-9-10-21(5)22(24)6)32-13-12-25(40-32)26(27(32)31(36)39)29(37)33-23-17-19(3)16-20(4)18-23/h12-13,16-18,21-22,24-28H,7-11,14-15H2,1-6H3,(H,33,37)(H,34,38) 3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide CCN(CC)CCN1C(C23C=CC(O2)C(C3C1=O)C(=O)NC4=CC(=CC(=C4)C)C)C(=O)NC5CCCC(C5C)C 3.600 87048913;99752661;129435620;129435621;129435622;46503796 SUPERNATURAL:(SN0129344);PUBCHEM:(87048913 99752661 129435620 129435621 129435622 46503796) 1048578 573.341 887 14.785 731136161120035416 731118056176002818 11899 +1 2 0.038 0.038 -286.107 0.309 0.193 54.907 C11H13F3N2O3 [M + H]+ C11H14F3N2O3+ VMBKOJHFTUVSBM InChI=1S/C11H13F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6,18-19H,1-2H3,(H,15,17) CC(C)C(=O)NC1=CC(=C(C=C1)N(O)O)C(F)(F)F 2.702 91284701 COCONUT:(CNP0471128);SUPERNATURAL:(SN0393937);PUBCHEM:(91284701) 3145730 279.094 887 14.788 731136164446118520 731118056213751558 11900 +1 1 0.018 0.018 -455.524 1.000 0.995 75.662 C35H50N2O5 [M + H]+ C35H51N2O5+ CLIJYYKSHOUGGU InChI=1S/C35H50N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h11-18,25-26,31-34,38-41H,1-10,19-24H2 (4R,5S,6S,7R)-4,7-bis(cyclohexylmethyl)-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one C1CCC(CC1)CC2C(C(C(N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5CCCCC5)O)O 5.800 462351 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(462351);PUBMED:(null) 16777282 579.380 887 14.788 731136240916670069 731118056251500298 11901 +1 3 0.171 0.171 -257.275 0.011 0.073 16.813 C24H29N7O [M + H]+ C24H30N7O+ STODEQQYGGTXOS InChI=1S/C24H29N7O/c1-3-5-11-22-27-31(16-6-4-2)24(32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23-25-28-29-26-23/h7-10,12-15H,3-6,11,16-17H2,1-2H3,(H,25,26,28,29) 2,5-dibutyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CCCC 4.500 131654 PUBCHEMANNOTATIONBIO;BloodExposome:(131654);MESH:(131654);PUBCHEM:(131654);DSSTox:(DTXSID30158321);PUBMED 137459925062 432.252 887 14.789 731136192640230369 731118056301831950 11902 +1 1 0.150 0.150 -328.396 1.000 1.000 68.615 C26H33NO3 [M + H]+ C26H34NO3+ MZNYKIXDEPFZJF InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28) Endiandramide B CC(C)CNC(=O)C1C2CC3C(C4C1C=CC2C34)CCCC5=CC6=C(C=C5)OCO6 5.600 76165993;56658431;54669854 COCONUT:(CNP0099466);CHEBI:(69318);SUPERNATURAL:(SN0239545);PUBCHEM:(76165993 56658431 54669854);LOTUS:(Q110172945 Q27137660);PUBMED:(null) 271581282 408.254 887 14.789 731136177070973692 731118056339580690 11903 +1 1 -Infinity -Infinity -372.079 1.000 1.000 25.204 C36H75N3O2 [M + H]+ C36H76N3O2+ GYCSYLCUAAYBTN InChI=1S/C36H76N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-39(40)41-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,37H2,1-2H3,(H,38,40)/q+1 1-Aminooctadecoxy-(octadecylamino)-oxoazanium CCCCCCCCCCCCCCCCCCN[N+](=O)OC(CCCCCCCCCCCCCCCCC)N 17.300 88370851 PUBCHEM:(88370851) 2 582.594 887 14.791 731136164634862210 731118056419272470 11904 +1 1 0.050 0.050 -705.184 0.999 0.490 18.069 C27H33NO5 [M + Na]+ C27H33NNaO5+ CDSIXYFIAKCJFQ InChI=1S/C27H33NO5/c1-2-7-22-18-21(19-8-4-3-5-9-19)12-15-24(22)32-17-6-16-31-23-13-10-20(11-14-23)25-26(29)28-27(30)33-25/h10-15,18-19,25H,2-9,16-17H2,1H3,(H,28,29,30) 5-{4-[3(4-Cyclohexyl-2-propylphenoxy)propoxy]phenyl}-1,3-oxazolidine-2,4-dione CCCC1=C(C=CC(=C1)C2CCCCC2)OCCCOC3=CC=C(C=C3)C4C(=O)NC(=O)O4 7.100 24901761 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(24901761);PUBMED:(null) 16777282 474.226 888 14.795 731136179977626424 731118056461215514 11905 +1 1 0.531 0.531 -55.041 1.000 1.000 149.820 C25H45NO [M + H]+ C25H46NO+ QOMJSGBDWXSHFB InChI=1S/C25H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)26-23-24(2)3/h15-16,19-22,24H,4-14,17-18,23H2,1-3H3,(H,26,27) N-(2-methylpropyl)henicosa-2,4,8-trienamide CCCCCCCCCCCCC=CCCC=CC=CC(=O)NCC(C)C 9.400 91404859 PUBCHEM:(91404859);PUBMED:(null) 66 376.358 888 14.795 731136185455387536 731118056536712990 11906 +1 1 0.171 0.171 -544.009 1.000 1.000 102.814 C27H33NO5 [M + H]+ C27H34NO5+ CDSIXYFIAKCJFQ InChI=1S/C27H33NO5/c1-2-7-22-18-21(19-8-4-3-5-9-19)12-15-24(22)32-17-6-16-31-23-13-10-20(11-14-23)25-26(29)28-27(30)33-25/h10-15,18-19,25H,2-9,16-17H2,1H3,(H,28,29,30) 5-{4-[3(4-Cyclohexyl-2-propylphenoxy)propoxy]phenyl}-1,3-oxazolidine-2,4-dione CCCC1=C(C=CC(=C1)C2CCCCC2)OCCCOC3=CC=C(C=C3)C4C(=O)NC(=O)O4 7.100 24901761 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(24901761);PUBMED:(null) 16777282 452.244 888 14.796 731136178790638366 731118056591238946 11907 +1 1 0.119 0.119 -488.154 0.999 1.000 106.367 C38H50N6O4 [M + K]+ C38H50KN6O4+ MQFFLPYHWZLXBP InChI=1S/C38H50N6O4/c1-5-25(3)19-35(45)39-17-9-7-11-29-23-41-37(43-29)27-13-15-31-33(21-27)47-32-16-14-28(22-34(32)48-31)38-42-24-30(44-38)12-8-10-18-40-36(46)20-26(4)6-2/h13-16,21-26H,5-12,17-20H2,1-4H3,(H,39,45)(H,40,46)(H,41,43)(H,42,44) 3-methyl-N-[4-[2-[7-[5-[4-(3-methylpentanoylamino)butyl]-1H-imidazol-2-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-5-yl]butyl]pentanamide CCC(C)CC(=O)NCCCCC1=CN=C(N1)C2=CC3=C(C=C2)OC4=C(O3)C=CC(=C4)C5=NC=C(N5)CCCCNC(=O)CC(C)CC 6.900 144061339 PUBCHEM:(144061339) 2 693.354 888 14.797 731136219014014216 731118056633181990 11908 +1 1 0.162 0.162 -240.482 0.997 0.999 93.569 C37H40N4O8 [M + H]+ C37H41N4O8+ OTNCLLFLIKJCRN InChI=1S/C37H40N4O8/c1-9-20-17(3)24-14-25-18(4)22(11-12-31(44)47-6)34(40-25)23(13-30(42)43)35-32(36(45)48-7)19(5)26(41-35)15-28-21(10-2)33(37(46)49-8)29(39-28)16-27(20)38-24/h14-16,38-39H,9-13H2,1-8H3,(H,42,43) 12,17-Diethyl-7,13-bis(methoxycarbonyl)-3-[2-(methoxycarbonyl)ethyl]-2,8,18-trimethyl-21H,23H-porphyrin-5-acetic acid CCC1=C(C2=CC3=NC(=C(C4=NC(=CC5=C(C(=C(N5)C=C1N2)C(=O)OC)CC)C(=C4C(=O)OC)C)CC(=O)O)C(=C3C)CCC(=O)OC)C 4.200 101787206 PUBCHEM:(101787206) 2 669.293 888 14.798 731136197597897741 731118056675125034 11909 +1 1 0.062 0.062 -245.582 0.654 0.245 38.834 C36H44O12 [M + Na]+ C36H44NaO12+ UYFBHZPOFLHFJY InChI=1S/C36H44O12/c1-9-26-45-28-27-18(2)23(43-19(3)37)16-36(41,33(27,6)7)31(47-32(40)22-13-11-10-12-14-22)29-34(8,30(28)46-26)24(44-20(4)38)15-25-35(29,17-42-25)48-21(5)39/h9-14,23-26,28-31,41H,1,15-17H2,2-8H3 (1S)-9beta,10beta-(Allylidenedioxy)-5beta,20-epoxytaxa-11-ene-1,2alpha,4,7beta,13alpha-pentol 2-benzoate 4,7,13-triacetate CC1=C2C3C(C4(C(CC5C(C4C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C6=CC=CC=C6)(CO5)OC(=O)C)OC(=O)C)C)OC(O3)C=C 2.700 101158435 PUBCHEM:(101158435) 2 691.274 888 14.798 731136241457735309 731118056717068078 11910 +1 2 0.015 0.047 -478.569 0.159 0.011 161.724 C36H55N7O8 [M + H]+ C36H56N7O8+ YOFPLKQHLAVSOC InChI=1S/C36H55N7O8/c1-7-22(6)31-35(50)41-25(15-20(2)3)32(47)38-18-29(45)37-19-30(46)39-27(17-23-10-12-24(44)13-11-23)36(51)43-14-8-9-28(43)34(49)40-26(16-21(4)5)33(48)42-31/h10-13,20-22,25-28,31,44H,7-9,14-19H2,1-6H3,(H,37,45)(H,38,47)(H,39,46)(H,40,49)(H,41,50)(H,42,48) 6-(butan-2-yl)-18-[(4-hydroxyphenyl)methyl]-3,9-bis(2-methylpropyl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone CCC(C)C1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O)CC(C)C 2.900 162925294;162925295;20056235;10327488;73657322 COCONUT:(CNP0195010);SUPERNATURAL:(SN0455810);PUBCHEM:(162925294 162925295 20056235 10327488 73657322);LOTUS:(Q105351283 Q105351282) 271581186 714.422 888 14.801 731136207186076832 731118056792565558 11912 +1 1 0.113 0.113 -373.597 1.000 0.859 21.814 C28H37NO3 [M + Na]+ C28H37NNaO3+ LUFOQBNRKIKXAQ InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3 CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC 8.300 5705757;2753470 COCONUT:(CNP0455674);PUBCHEM:(5705757 2753470) 2097154 458.267 888 14.806 731136207550981290 731118056830314298 11913 +1 1 0.087 0.087 -361.453 1.000 0.990 45.494 C27H37NO5 [M + H]+ C27H38NO5+ RDOCZILKYBDREX InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3 7-[2-(4a-hydroxy-decahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methyl-2H-chromen-2-one CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)N3CCC4(CCCCC4C3)O)OC1=O)C 5.300 4316153;6570388;16400049;42235261;1763609 COCONUT:(CNP0321162);SUPERNATURAL:(SN0322441);PUBCHEM:(4316153 6570388 16400049 42235261 1763609) 3145730 456.275 888 14.806 731136193260987371 731118056868063038 11914 +1 1 0.007 0.007 -269.291 1.000 1.000 185.364 C16H25FN2O2 [M + K]+ C16H25FKN2O2+ BXTOXTGQJBIYSP InChI=1S/C16H25FN2O2/c1-10(2)18-9-13-6-7-15(14(17)8-13)21-12(5)16(20)19-11(3)4/h6-8,10-12,18H,9H2,1-5H3,(H,19,20) 2-[2-fluoro-4-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide CC(C)NCC1=CC(=C(C=C1)OC(C)C(=O)NC(C)C)F 2.700 107687570 PUBCHEM:(107687570) 2 335.152 889 14.809 731136184209679233 731118057031640910 11918 +1 1 0.803 0.803 -98.956 1.000 1.000 179.426 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 889 14.811 731136185207923596 731118057073583954 11919 +1 1 0.083 0.083 -275.981 0.999 0.999 145.193 C33H46O7 [M + H]+ C33H47O7+ XXOKOUSDBKAUBQ InChI=1S/C33H46O7/c1-19(2)29-22(5)12-13-32(40-29)17-26-16-25(39-32)11-10-21(4)14-20(3)8-7-9-24-18-37-30-28(34)23(6)15-27(31(35)38-26)33(24,30)36/h7-10,15,19-20,22,25-27,29-30,36H,11-14,16-18H2,1-6H3 (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-24-hydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=O)C)C(=O)O3)O)C)C)OC1C(C)C 4.800 101609684;10918699 PUBCHEM:(101609684 10918699) 2 555.332 889 14.811 731136185761571734 731118057149081434 11921 +1 1 0.087 0.087 -407.608 1.000 1.000 85.494 C26H37NO4 [M + H]+ C26H38NO4+ GGQIDQJAIYDGEX InChI=1S/C26H37NO4/c1-15(27-31-17(3)29)26-14-19(26)13-23-21-7-6-18-12-20(30-16(2)28)8-10-24(18,4)22(21)9-11-25(23,26)5/h6,19-23H,7-14H2,1-5H3 [(1R,2R,4S,6S,7S,10R,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate CC(=NOC(=O)C)C12CC1CC3C2(CCC4C3CC=C5C4(CCC(C5)OC(=O)C)C)C 4.800 124902458;124902456;9599991;5024491;6250705;6322964;99565497;99565498;129438404;129438405;129448444;129448445;25761069;11892095;11892096 SUPERNATURAL:(SN0105244);PUBCHEM:(124902458 124902456 9599991 5024491 6250705 6322964 99565497 99565498 129438404 129438405 129448444 129448445 25761069 11892095 11892096) 1048578 428.280 889 14.811 731136199036544046 731118057111332694 11920 +1 1 0.095 0.095 -332.232 1.000 0.998 25.111 C33H46O7 [M + Na]+ C33H46NaO7+ LJZCBZHTBRRKCW InChI=1S/C33H46O7/c1-19(2)30-22(5)13-14-32(40-30)17-26-16-25(39-32)12-11-21(4)29(35)20(3)9-8-10-24(7)33(37)18-28(34)23(6)15-27(33)31(36)38-26/h8-11,13-15,19-20,22,25-27,29-30,35,37H,12,16-18H2,1-7H3 9',15'-dihydroxy-5,6',10',14',16'-pentamethyl-6-(propan-2-yl)-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraene-3',7'-dione CC1C=CC=C(C2(CC(=O)C(=CC2C(=O)OC3CC(CC=C(C1O)C)OC4(C3)C=CC(C(O4)C(C)C)C)C)O)C 4.300 5282007;102420736;78382058 COCONUT:(CNP0272881);CHEBI:(138850);KEGG:(C11961);PUBCHEM:(5282007 102420736 78382058) 2097442 577.315 889 14.811 731136199846044729 731118057195218782 11922 +1 1 0.198 0.442 -248.212 1.000 1.000 128.717 C41H72NO8P [M + H]+ C41H73NO8P+ VIVOIHQVZSMABQ InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,39H,3-4,6,8-10,15-16,21-38,42H2,1-2H3,(H,45,46) (2-aminoethoxy)[3-(octadeca-9,12,15-trienoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN 8.500 134773197;52924422;75957421;54394287 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0137194);HMDB:(HMDB0009159);LIPIDMAPS:(LMGP02010721);SUPERNATURAL:(SN0391496);FooDB:(FDB026349);PUBCHEM:(134773197 52924422 75957421 54394287);PUBCHEMANNOTATIONDRUG:(null);LIPID:(PE(18:3_18:2)) 7032799242 738.508 889 14.813 731136200739431492 731118057287493478 11924 +1 1 0.021 0.021 -396.635 1.000 0.001 116.508 C21H36N4O2 [M + Na]+ C21H36N4NaO2+ NYYWDZXFMPIOHW InChI=1S/C21H36N4O2/c26-19(25-15-14-24-13-7-10-18(24)16-25)21(11-5-2-6-12-21)23-20(27)22-17-8-3-1-4-9-17/h17-18H,1-16H2,(H2,22,23,27) 1-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexyl]-3-cyclohexylurea C1CCC(CC1)NC(=O)NC2(CCCCC2)C(=O)N3CCN4CCCC4C3 2.700 7206162;7206163;654816;1444525;1444526 CHEBI:(108096);PUBCHEM:(7206162 7206163 654816 1444525 1444526);PUBMED:(null) 98 399.273 889 14.813 731136192120136662 731118057333630826 11925 +1 1 0.024 0.024 -452.708 1.000 1.000 162.421 C33H48N2O2 [M + H]+ C33H49N2O2+ IKAVOWKFORLLFA InChI=1S/C33H48N2O2/c1-21(35(6)7)23-15-17-30(4)25-14-13-24-29(2,3)26(34-28(37)22-11-9-8-10-12-22)16-18-32(24)20-33(25,32)27(36)19-31(23,30)5/h8-12,21,23-26H,13-20H2,1-7H3,(H,34,37) N-{15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzamide CC(C1CCC2(C1(CC(=O)C34C2CCC5C3(C4)CCC(C5(C)C)NC(=O)C6=CC=CC=C6)C)C)N(C)C 6.600 101603149;162973396;162973397;13970429 COCONUT:(CNP0245030);TeroMol:(TKC181704 TKC181705 TKC181703);SUPERNATURAL:(SN0147711);PUBCHEM:(101603149 162973396 162973397 13970429);LOTUS:(Q105114249) 279969794 505.380 889 14.813 731136211128722650 731118057375573870 11926 +1 1 0.013 0.047 -386.264 1.000 0.500 170.258 C33H49NO7 [M + H]+ C33H50NO7+ GBDRWAMVZYSZPP InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41) CC(CCC(=O)NC(CC1=CC(=C(C=C1)O)O)C(=O)O)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C 5.500 163130762;163130763;156963136 COCONUT:(CNP0445744);HMDB:(HMDB0242407);MiMeDB:(MMDBc0057252);SUPERNATURAL:(SN0100968);PUBCHEM:(163130762 163130763 156963136) 1076887562 572.359 889 14.815 731136238513333819 731118057417516914 11927 +1 2 0.025 0.025 -448.839 0.225 0.028 236.598 C33H52N4O6 [M + H]+ C33H53N4O6+ CUHMGYUCSLAKPK InChI=1S/C33H52N4O6/c1-10-20(6)26-33(42)43-28(22(8)12-3)31(40)35-25(19(4)5)32(41)37(9)27(21(7)11-2)30(39)34-24(29(38)36-26)18-23-16-14-13-15-17-23/h13-17,19-22,24-28H,10-12,18H2,1-9H3,(H,34,39)(H,35,40)(H,36,38) N-Methylsansalvamide CCC(C)C1C(=O)OC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)C(C)CC)C)C(C)C)C(C)CC 6.000 162930505;162930506 COCONUT:(CNP0200422);SUPERNATURAL:(SN0055789);PUBCHEM:(162930505 162930506);LOTUS:(Q104970268);KNAPSACK:(CUHMGYUCSLAKPK-UHFFFAOYSA-N) 271581202 601.395 889 14.818 731136265444960233 731118057455265654 11928 +1 1 0.070 0.070 -465.216 1.000 1.000 164.648 C28H37NO3 [M + H]+ C28H38NO3+ LUFOQBNRKIKXAQ InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3 CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC 8.300 5705757;2753470 COCONUT:(CNP0455674);PUBCHEM:(5705757 2753470) 2097154 436.285 889 14.819 731136212877747442 731118057497208698 11929 +1 1 0.941 0.941 -20.239 1.000 1.000 128.757 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 889 14.822 731136233165596159 731118057534957438 11930 +1 1 0.147 0.147 -455.281 1.000 1.000 64.618 C28H41NO4 [M + H]+ C28H42NO4+ ZEUFFCDZMMBNBG InChI=1S/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33) 15-Hete-DA CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O)O 6.100 53477517 BloodExposome:(53477517);CHEBI:(188286);LIPIDMAPS:(LMFA08020151);PUBCHEM:(53477517) 2151677986 456.311 889 14.822 731136255672231730 731118057572706178 11931 +1 1 0.022 0.022 -574.107 1.000 0.998 49.052 C33H41NO5 [M + H]+ C33H42NO5+ VKEQSYCXRIUDTA InChI=1S/C33H41NO5/c1-21-26-13-14-28(38-20-23-9-11-24(12-10-23)32(3,4)5)22(2)30(26)39-31(36)27(21)18-29(35)34-17-16-33(37)15-7-6-8-25(33)19-34/h9-14,25,37H,6-8,15-20H2,1-5H3 3-[2-(4a-hydroxy-decahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC3=CC=C(C=C3)C(C)(C)C)CC(=O)N4CCC5(CCCCC5C4)O 5.700 6570650;16400291;124357443;1764425;3772661 COCONUT:(CNP0380969);SUPERNATURAL:(SN0392505);PUBCHEM:(6570650 16400291 124357443 1764425 3772661) 3145730 532.306 889 14.822 731136261326153610 731118057610454918 11932 +1 1 0.013 0.013 -523.414 1.000 1.000 181.225 C28H44N2O3 [M + H]+ C28H45N2O3+ BHNFJIKHRDWGLL InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(31)30-26(28(32)33)23-21-22-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25,29H2,1H3,(H,30,31)(H,32,33) (2S)-6-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O 3.400 9825320;156963078 HMDB:(HMDB0242018);PUBCHEM:(9825320 156963078) 10 457.343 889 14.823 731136208679249099 731118057698535310 11934 +1 1 0.977 0.977 -45.702 1.000 1.000 164.397 C19H31NO [M + H]+ C19H32NO+ DHGGORSOUREXQR InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3 1-[(2E,4E,8Z)-Tetradecatrienoyl]Piperidine CCCCCC=CCCC=CC=CC(=O)N1CCCCC1 5.300 85424382;11173777 COCONUT:(CNP0121080);SUPERNATURAL:(SN0065707);PUBCHEM:(85424382 11173777);LOTUS:(Q104980016);PUBMED:(null) 271581250 290.248 890 14.826 731136262286649242 731118057753061266 11935 +1 1 0.282 0.282 -51.112 1.000 0.668 234.210 C40H54O3 [M - H2O + H]+ C40H53O2+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 565.405 890 14.827 731136205994894468 731118057845335962 11937 +1 1 0.604 0.604 -157.967 1.000 1.000 248.409 C29H38O3 [M + H]+ C29H39O3+ RDWGFOQOZANCPB InChI=1S/C29H38O3/c1-17-18-8-9-21-27(5,19(18)14-20(30)24(17)32)11-13-29(7)22-15-25(2,3)23(31)16-26(22,4)10-12-28(21,29)6/h8-9,14,22,32H,10-13,15-16H2,1-7H3 3-hydroxy-4,6b,8a,11,11,12b,14a-heptamethyl-2,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicene-2,10-dione CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(C(=O)C5)(C)C)C)C)C)C)O 5.800 163060169;163060170 COCONUT:(CNP0349086);TeroMol:(TKC197295);SUPERNATURAL:(SN0322701);PUBCHEM:(163060169 163060170);LOTUS:(Q105234502 Q105234501) 279969794 435.290 890 14.827 731136225691346263 731118057992136606 11938 +1 1 0.439 0.439 -275.483 1.000 1.000 39.230 C25H35NO3 [M + Na]+ C25H35NNaO3+ SQDJTVLQQBARPU InChI=1S/C25H35NO3/c1-15-9-8-10-20-24(15,5)12-11-16(2)25(20,6)14-17-21(27)19(28-7)13-18-22(17)29-23(3,4)26-18/h13,16,20H,1,8-12,14H2,2-7H3 CC1CCC2(C(C1(C)CC3=C4C(=NC(O4)(C)C)C=C(C3=O)OC)CCCC2=C)C 5.800 152808888;122177443;132561219 COCONUT:(CNP0434129);SUPERNATURAL:(SN0352375);PUBCHEM:(152808888 122177443 132561219);PUBMED:(null) 3145794 420.252 890 14.827 731136209358726359 731118058055051170 11939 +1 1 0.027 0.027 -705.137 1.000 1.000 263.927 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.418 890 14.828 731136219689297172 731118058185074598 11940 +1 1 0.310 0.310 -49.624 1.000 1.000 200.753 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 890 14.828 731136231055861180 731118058268960682 11941 +1 1 0.330 0.330 -558.430 1.000 1.000 155.809 C27H35NO3 [M + H]+ C27H36NO3+ FFBLFSFSCNGUGS InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31) Heronamide F CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 5.100 162853626;162853627;162853628;162853629;162853630;76310274;132837455 COCONUT:(CNP0116306);SUPERNATURAL:(SN0083984);MESH:(76310274 132837455);PUBCHEM:(162853626 162853627 162853628 162853629 162853630 76310274 132837455);LOTUS:(Q77376763 Q103818950);PUBMED:(null) 271581254 422.270 890 14.828 731136202375210065 731118058369623986 11943 +1 1 0.967 0.991 -13.678 1.000 1.000 195.947 C26H37NO3 [M + H]+ C26H38NO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 412.285 890 14.828 731136205453829233 731118058424149942 11944 +1 1 0.051 0.051 -558.105 1.000 0.998 37.803 C49H70N2O6 [M + H]+ C49H71N2O6+ DIPMZGXKEBWQAW InChI=1S/C49H70N2O6/c1-34-14-15-39(28-36-10-7-11-37(27-36)29-46(3,51-30-34)23-26-57-5)35(2)9-6-12-40(31-53)42-17-21-49(45(42)55)44-38(18-25-52)16-20-47(33-48(49,56)22-24-50-4)19-8-13-41(32-54)43(44)47/h6-7,9-12,14,16,20,27,32,38-39,42,44-45,50-53,55-56H,2,8,13,15,17-19,21-26,28-31,33H2,1,3-5H3 5,9'-dihydroxy-4-{1-hydroxy-6-[3-(2-methoxyethyl)-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl}-13'-(2-hydroxyethyl)-9'-[2-(methylamino)ethyl]spiro[cyclopentane-1,8'-tricyclo[5.3.3.0¹,⁶]tridecane]-5',11'-diene-5'-carbaldehyde CC1=CCC(CC2=CC(=CC=C2)CC(NC1)(C)CCOC)C(=C)C=CC=C(CO)C3CCC4(C3O)C5C(C=CC6(C5=C(CCC6)C=O)CC4(CCNC)O)CCO 5.900 163015386;163015387;163015388 COCONUT:(CNP0291024);TeroMol:(TKC188697 TKC188696);SUPERNATURAL:(SN0066740);PUBCHEM:(163015386 163015387 163015388) 11534338 783.531 890 14.828 731136207974606006 731118058461898682 11945 +1 1 0.038 0.038 -428.079 1.000 0.944 41.554 C44H68N2O4 [M + H]+ C44H69N2O4+ WWBHBSOBLSSTFN InChI=1S/C44H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-33-41(47)45(43(37)49)35-39-31-27-28-32-40(39)36-46-42(48)34-38(44(46)50)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-34H,3-26,29-30,35-36H2,1-2H3 1-[[2-[(2,5-Dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione CCCCCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCCCCC 14.600 57059146 PUBCHEM:(57059146) 2 689.525 890 14.829 731136196926809090 731118058503841726 11946 +1 1 0.758 0.758 -157.584 1.000 1.000 18.562 C24H31NO4 [M + Na]+ C24H31NNaO4+ FDATWRLUYRHCJE InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 Diethylaminohydroxybenzoyl hexyl benzoate D4 (phenyl-2,3,4,5-D4) CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O 6.500 155928004;147477893;136212431;10111431 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00019490);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(136006);MESH:(10111431);PUBCHEM:(155928004 147477893 136212431 10111431);DSSTox:(DTXSID60184370);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137556656230 420.215 890 14.830 731136208205292737 731118058541590466 11947 +1 1 0.433 0.433 -51.946 1.000 1.000 275.400 C40H54O4 [M + H]+ C40H55O4+ YGIJDASOCQGGBI InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h13-24,35-36,41-42H,11-12,25-26H2,1-10H3 (6S)-6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CCCC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.200 129106602;130296596 PUBCHEM:(129106602 130296596) 2 599.411 890 14.830 731136225066394943 731118058587727814 11948 +1 1 0.144 0.144 -149.967 1.000 0.993 197.633 C40H54O5 [M + H]+ C40H55O5+ FXGRLMRSIUVXCI InChI=1S/C40H54O5/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-38(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)40(44,45)36(42)26-39(34,9)10/h11-24,35-36,41-42,44-45H,25-26H2,1-10H3 4',4'-Dihydroxyadonixanthin CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(C(CC2(C)C)O)(O)O)C)C)C 8.700 131841423 TeroMol:(TKC099906);METACYC:(CPD-20427);PLANTCYC:(CPD-20427);PUBCHEM:(131841423) 8521730 615.405 890 14.830 731136231655646663 731118058629670858 11949 +1 1 0.981 0.981 -86.562 1.000 1.000 41.299 C24H31NO4 [M + H]+ C24H32NO4+ FDATWRLUYRHCJE InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 Diethylaminohydroxybenzoyl hexyl benzoate D4 (phenyl-2,3,4,5-D4) CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O 6.500 155928004;147477893;136212431;10111431 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00019490);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(136006);MESH:(10111431);PUBCHEM:(155928004 147477893 136212431 10111431);DSSTox:(DTXSID60184370);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137556656230 398.233 890 14.830 731136226513429859 731118058709362638 11950 +1 1 0.043 0.053 -378.769 1.000 1.000 148.269 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 890 14.832 731136203432174692 731118058860357586 11952 +1 1 0.221 0.221 -68.158 1.000 1.000 160.009 C15H24O [M - H2O + H]+ C15H23+ CONNBPFWSVVFMM InChI=1S/C15H24O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,14-16H,1,4,6-10H2,2-3H3 CC1=CCC(CC1)C(=C)CCC(C(=C)C)O 4.254 TeroMol:(TKC042744) 8388608 203.180 890 14.832 731136232662279663 731118058902300630 11953 +1 1 0.139 0.139 -353.083 1.000 0.990 7.807 C27H35NO3 [M + Na]+ C27H35NNaO3+ FFBLFSFSCNGUGS InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31) Heronamide F CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 5.100 162853626;162853627;162853628;162853629;162853630;76310274;132837455 COCONUT:(CNP0116306);SUPERNATURAL:(SN0083984);MESH:(76310274 132837455);PUBCHEM:(162853626 162853627 162853628 162853629 162853630 76310274 132837455);LOTUS:(Q77376763 Q103818950);PUBMED:(null) 271581254 444.252 890 14.832 731136244548937379 731118058948437978 11954 +1 1 0.296 0.431 -146.401 1.000 1.000 173.133 C23H39NO2 [M + H]+ C23H40NO2+ POPPPMLPRVFFPI InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26) N-(2-hydroxyethyl)-2-methylicosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCC(C)C(=O)NCCO 5.900 5283455;49823675;57340294 LIPIDMAPS:(LMFA08040016);PUBCHEM:(5283455 49823675 57340294);PUBMED:(null) 2147483714 362.306 890 14.832 731136264954226654 731118058990381022 11955 +1 1 0.966 0.966 -30.237 1.000 1.000 160.950 C25H35NO3 [M + H]+ C25H36NO3+ JFGPNOXTEWMCEU InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2 13-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)trideca-2,12-dien-1-one C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.900 71665600;78144598 COCONUT:(CNP0130428);SUPERNATURAL:(SN0163876);PUBCHEM:(71665600 78144598);PUBMED:(null) 3145794 398.270 890 14.833 731136206535959699 731118059036518370 11956 +1 1 0.040 0.040 -431.429 1.000 1.000 97.789 C35H54N2O5 [M + Na]+ C35H54N2NaO5+ HWTLVUXMVFQBIM InChI=1S/C35H54N2O5/c1-34(2,25-38)19-11-13-21-36-29(23-27-15-7-5-8-16-27)31(40)32(41)30(24-28-17-9-6-10-18-28)37(33(36)42)22-14-12-20-35(3,4)26-39/h5-10,15-18,29-32,38-41H,11-14,19-26H2,1-4H3 CC(C)(CCCCN1C(C(C(C(N(C1=O)CCCCC(C)(C)CO)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3)CO 5.500 5327257 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5327257) 16777218 605.396 890 14.836 731136260483098478 731118059074267110 11957 +1 1 0.526 0.526 -160.066 1.000 1.000 155.225 C22H39NO2 [M + H]+ C22H40NO2+ JRGUHFYJVNNNIQ InChI=1S/C22H39NO2/c1-4-5-6-13-16-21(24)17-14-11-9-7-8-10-12-15-18-22(25)23-19-20(2)3/h10,12,15,18,20H,4-9,11,13-14,16-17,19H2,1-3H3,(H,23,25) N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide CCCCCCC(=O)CCCCCCC=CC=CC(=O)NCC(C)C 6.300 86161485 COCONUT:(CNP0210890);SUPERNATURAL:(SN0173094);PUBCHEM:(86161485);LOTUS:(Q105133900 Q105133901) 271581186 350.306 890 14.836 731136262374729630 731118059120404458 11958 +1 1 0.016 0.016 -622.814 1.000 1.000 59.711 C31H43NO5 [M + H]+ C31H44NO5+ XVQXTSLXSFMQCE InChI=1S/C31H43NO5/c1-18-6-4-7-29-31(13-5-15-32-29)14-12-21(28-16-19(2)30(34)37-28)20(3)22(31)17-23(33)25-9-11-27(36-25)26-10-8-24(18)35-26/h6,16,22-28,33H,4-5,7-15,17H2,1-3H3 CC1=CCCC2=NCCCC23CCC(=C(C3CC(C4CCC(O4)C5CCC1O5)O)C)C6C=C(C(=O)O6)C 2.600 163115533;163115532 COCONUT:(CNP0435948);SUPERNATURAL:(SN0441334);PUBCHEM:(163115533 163115532) 3145730 510.322 890 14.837 731136268146092077 731118059158153198 11959 +1 1 0.063 0.063 -390.676 1.000 1.000 207.539 C33H59N3O3 [M + K]+ C33H59KN3O3+ YQIYSDNENIVBIR InChI=1S/C33H59N3O3/c1-21(26(19-37)35-4)7-5-8-22-13-25-29-23(9-10-24(36-29)18-34-3)15-33-27(16-31(25,33)14-22)32(39)12-6-11-30(2,20-32)17-28(33)38/h21-29,34-39H,5-20H2,1-4H3 6-[6-hydroxy-4-methyl-5-(methylamino)hexyl]-19-methyl-11-[(methylamino)methyl]-10-azahexacyclo[17.3.1.0²,¹⁶.0⁴,⁸.0⁴,¹⁶.0⁹,¹⁴]tricosane-1,17-diol CC(CCCC1CC2C3C(CCC(N3)CNC)CC45C2(C1)CC4C6(CCCC(C6)(CC5O)C)O)C(CO)NC 4.100 163100281;163100282 COCONUT:(CNP0421086);SUPERNATURAL:(SN0457471);PUBCHEM:(163100281 163100282) 3145730 584.421 890 14.840 731136309778754028 731118059200096242 11960 +1 1 0.059 0.059 -265.111 1.000 1.000 96.412 C28H48N2O2 [M + H]+ C28H49N2O2+ RQCOZLKTWAAVQI InChI=1S/C28H48N2O2/c1-3-5-7-9-11-13-15-19-23-27(31)29-25-21-17-18-22-26-30-28(32)24-20-16-14-12-10-8-6-4-2/h1-2H,5-26H2,(H,29,31)(H,30,32) N,N'-(Hexane-1,6-diyl)bis(10-undecyneamide) C#CCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCC#C 7.400 101836757 PUBCHEM:(101836757) 2 445.379 890 14.840 731136263406528447 731118059242039286 11961 +1 1 0.516 0.285 -117.672 1.000 1.000 130.872 C18H35NO [M + H]+ C18H36NO+ FATBGEAMYMYZAF InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20) Oleamide CCCCCCCCC=CCCCCCCCC(=O)N 6.600 5283387;5353370;154302321;148920514;1930;117642701;117065529 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002117 HMDB0247607);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1930 5283387 5353370);LIPIDMAPS:(LMFA08010004 LMFA08010011);SUPERNATURAL:(SN0080638);HSDB:(301-02-0);MESH:(1930 5283387 5353370);FooDB:(FDB012436);PUBCHEM:(5283387 5353370 154302321 148920514 1930 117642701 117065529);GNPS:(CCMSLIB00003139836);MACONDA:(CON00053);COCONUT:(CNP0300480);NORMAN:(NS00006123 NS00071116 NS00076579 NS00076664 NS00102378);METACYC:(CPD6666-1);CHEBI:(165592 116314);KEGG:(C19670);DSSTox:(DTXSID6027137 DTXSID60859314 DTXSID901017170);LOTUS:(Q27094678 Q27459975 Q4370);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 140651011950 282.279 891 14.844 731136203625112687 731118059279788026 11962 +1 1 0.075 0.075 -401.723 1.000 1.000 113.743 C27H42N2O3 [M + H]+ C27H43N2O3+ AKEZSRFLFIAYCP InChI=1S/C27H42N2O3/c1-27(2)13-12-22-18-21(10-11-25(22)32-27)19-26(30)29(16-7-17-31-3)20-23-8-6-15-28-14-5-4-9-24(23)28/h10-11,18,23-24H,4-9,12-17,19-20H2,1-3H3 2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-N-(3-methoxypropyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]acetamide CC1(CCC2=C(O1)C=CC(=C2)CC(=O)N(CCCOC)CC3CCCN4C3CCCC4)C 4.200 163092709;125430127 COCONUT:(CNP0412750);SUPERNATURAL:(SN0007779);PUBCHEM:(163092709 125430127) 3145730 443.327 891 14.845 731136238655940174 731118059321731070 11963 +1 1 0.488 0.488 -294.366 1.000 1.000 39.125 C36H66N2O2 [M + H]+ C36H67N2O2+ NXSSFWYJTZZSHN InChI=1S/C36H66N2O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(39)37-32-33-30-31-34(33)38-36(40)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26-29,33-34H,3-25,30-32H2,1-2H3,(H,37,39)(H,38,40) N-[[2-(pentadec-2-enoylamino)cyclobutyl]methyl]hexadec-2-enamide CCCCCCCCCCCCCC=CC(=O)NCC1CCC1NC(=O)C=CCCCCCCCCCCCC 13.600 123617252 PUBCHEM:(123617252) 2 559.520 891 14.848 731136206527571088 731118059363674114 11964 +1 1 0.134 0.134 -354.040 1.000 1.000 93.965 C26H33NO3 [M + H]+ C26H34NO3+ MZNYKIXDEPFZJF InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28) Endiandramide B CC(C)CNC(=O)C1C2CC3C(C4C1C=CC2C34)CCCC5=CC6=C(C=C5)OCO6 5.600 76165993;56658431;54669854 COCONUT:(CNP0099466);CHEBI:(69318);SUPERNATURAL:(SN0239545);PUBCHEM:(76165993 56658431 54669854);LOTUS:(Q110172945 Q27137660);PUBMED:(null) 271581282 408.254 891 14.849 731136228774159761 731118059401422854 11965 +1 1 0.107 0.107 -360.548 1.000 1.000 236.864 C28H55N7O7 [M + H]+ C28H56N7O7+ ZVEZCCWWYGDFFQ InChI=1S/C28H55N7O7/c1-16(2)14-21(26(39)34-22(28(41)42)15-17(3)4)33-25(38)20(11-7-9-13-30)32-27(40)23(18(5)36)35-24(37)19(31)10-6-8-12-29/h16-23,36H,6-15,29-31H2,1-5H3,(H,32,40)(H,33,38)(H,34,39)(H,35,37)(H,41,42) [(2S)-6-azaniumyl-1-[[(2S,3R)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]azanium CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N -0.560 78225728;71296062 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(78225728 71296062);PUBMED:(null) 16777282 602.426 891 14.850 731136225229972811 731118059439171594 11966 +1 1 0.396 0.396 -112.094 1.000 1.000 164.160 C21H33NO [M + H]+ C21H34NO+ KUSAOVKRQHPSCM InChI=1S/C21H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3 1-Isocyanatoicosa-5,8,11,14-tetraene CCCCCC=CCC=CCC=CCC=CCCCCN=C=O 7.900 85798181;88036561;88036563 PUBCHEM:(85798181 88036561 88036563) 2 316.264 891 14.850 731136232599365096 731118059481114638 11967 +1 1 0.066 0.066 -86.975 1.000 1.000 199.370 C14H34N4 [M + Na]+ C14H34N4Na+ ZOBAMIBLRNAMIM InChI=1S/C14H34N4/c1-13(2)11-17-15-9-7-5-6-8-10-16-18-12-14(3)4/h13-18H,5-12H2,1-4H3 1-(2-Methylpropyl)-2-[6-[2-(2-methylpropyl)hydrazinyl]hexyl]hydrazine CC(C)CNNCCCCCCNNCC(C)C 3.000 142671486 PUBCHEM:(142671486) 2 281.267 891 14.852 731136265684035599 731118059523057682 11968 +1 2 0.043 0.043 -294.157 0.038 0.090 253.926 C38H58O4 [M + Na]+ C38H58NaO4+ VCWNQEKDCQZDPJ InChI=1S/C38H58O4/c1-34-15-11-24(39)19-22(34)5-7-26-29(34)13-17-36(3)30(26)14-18-38(36,42)32-21-25(40)20-23-6-8-27-28-9-10-33(41)35(28,2)16-12-31(27)37(23,32)4/h5-6,24-33,39-42H,7-21H2,1-4H3 (8R,9R,10S,13S,14S)-1-[(8R,9R,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol CC12CCC3C(C1CCC2O)CC=C4C3(C(CC(C4)O)C5(CCC6C5(CCC7C6CC=C8C7(CCC(C8)O)C)C)O)C 6.200 57466126 BloodExposome:(57466126);PUBCHEM:(57466126);PUBMED:(null) 4194370 601.422 891 14.853 731136244150478489 731118059560806422 11969 +1 1 0.093 0.093 -346.768 1.000 1.000 110.910 C28H35NO3 [M + H]+ C28H36NO3+ FPVFEIBTNZKHAV InChI=1S/C28H35NO3/c1-20(2)22-14-11-21(12-15-22)13-16-26(30)29-19-18-28(31)17-7-6-9-24(28)27(29)23-8-4-5-10-25(23)32-3/h4-5,8,10-16,20,24,27,31H,6-7,9,17-19H2,1-3H3 1-[4a-hydroxy-1-(2-methoxyphenyl)-decahydroisoquinolin-2-yl]-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one CC(C)C1=CC=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2C4=CC=CC=C4OC)O 5.400 28873259;28873263;28873270;127254202;124832950;124832951;6569631;16399776;7001454;5937747;71964094;1758934;3842679;11862532 COCONUT:(CNP0185423);SUPERNATURAL:(SN0092257);PUBCHEM:(28873259 28873263 28873270 127254202 124832950 124832951 6569631 16399776 7001454 5937747 71964094 1758934 3842679 11862532) 3145730 434.269 891 14.854 731136263414917059 731118059602749466 11970 +1 1 0.951 0.951 -104.929 1.000 1.000 129.139 C19H33NO [M + H]+ C19H34NO+ ARLNCELWGQDJPO InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3 1-[(2E,4E)-Tetradecadienoyl]Piperidine CCCCCCCCCC=CC=CC(=O)N1CCCCC1 6.300 21634290;11130083;71365554 COCONUT:(CNP0266874);SUPERNATURAL:(SN0013379);PUBCHEM:(21634290 11130083 71365554);DSSTox:(DTXSID90788961);LOTUS:(Q104917403);PUBMED:(null) 137710534722 292.264 891 14.856 731136245316495014 731118059644692510 11971 +1 1 0.051 0.051 -232.653 1.000 1.000 158.541 C25H34O10 [M + H]+ C25H35O10+ BASHMUPTLJHSQJ InChI=1S/C25H34O10/c1-10-6-13(26)19(29)23(5)12(10)7-14-24-9-33-25(32,21(23)24)18(28)11(2)16(24)17(20(30)34-14)35-15(27)8-22(3,4)31/h6,11-12,14,16-19,21,28-29,31-32H,7-9H2,1-5H3 Soularubinone CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)OC(=O)CC(C)(C)O -0.500 118701223;157290287;10345630;100035;441809 COCONUT:(CNP0324453);TeroMol:(TKC053880 TKC094109);CHEBI:(9208);SUPERNATURAL:(SN0020485);KEGG:(C08784);MESH:(100035 441809);PUBCHEM:(118701223 157290287 10345630 100035 441809);DSSTox:(DTXSID70995595);LOTUS:(Q27108310);PUBMED:(null);KNAPSACK:(BASHMUPTLJHSQJ-UHFFFAOYSA-N) 137718923638 495.223 891 14.858 731136509373100538 731118059707607074 11972 +1 1 0.059 0.059 -848.042 1.000 0.949 54.151 C37H50N2O5 [M + H]+ C37H51N2O5+ IWUUTJTWKDHYIE InChI=1S/C37H50N2O5/c1-3-4-7-34-27(23-40)19-30(44-34)10-8-25-9-11-33(42)35(17-25)43-16-13-29-20-31-32(22-38-21-24(2)41)37-14-5-6-28(37)18-26(12-15-37)36(31)39-29/h9,11-12,15,17,19-20,24,26,28,32,34,38,40-42H,3-8,10,13-14,16,18,21-23H2,1-2H3 CCCCC1[C-](C=C(O1)CCC2=CC(=C(C=C2)O)OCC[C+]3C=C4C(C56CCCC5CC(C4=N3)C=C6)CNCC(C)O)CO 5.800 163138521;163138523 COCONUT:(CNP0450689);PUBCHEM:(163138521 163138523) 2097154 603.380 892 14.861 731136229990507938 731118059749550118 11973 +1 1 0.906 0.906 -48.737 1.000 1.000 246.921 C18H33NO [M + H]+ C18H34NO+ AGJAUFUNZWHLKE InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E-Dienoic Acid Isobutylamide CCCCCCCCCC=CC=CC(=O)NCC(C)C 6.600 85248609;10731388 COCONUT:(CNP0131538);SUPERNATURAL:(SN0004912);PUBCHEM:(85248609 10731388);LOTUS:(Q104911804 Q103816095);PUBMED:(null) 271581250 280.264 892 14.861 731136245605901995 731118059812464682 11974 +1 1 0.977 0.977 -54.011 1.000 1.000 91.127 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.144 892 14.864 731136231877944786 731118059858602030 11975 +1 1 0.020 0.020 -498.092 1.000 1.000 37.572 C26H35NO4 [M + H]+ C26H36NO4+ APMMVXSVJLZZRR InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3 Diproteverine CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC 5.500 50463 BloodExposome:(3052867 50463);MESH:(50463);PUBCHEM:(50463);DSSTox:(DTXSID10219464 DTXSID30219461);PUBMED:(null) 137443147846 426.265 892 14.874 731136311339035149 731118059896350770 11976 +1 1 0.018 0.031 -479.254 1.000 1.000 22.714 C27H41NO4 [M + Na]+ C27H41NNaO4+ ZPKBFIGCWVLZQD InChI=1S/C27H41NO4/c1-11-20(5)25(30-8)21(6)16-19(4)15-18(3)14-17(2)12-13-23-22(7)24(29)26(31-9)27(28-23)32-10/h11-12,15-16,21,25H,13-14H2,1-10H3,(H,28,29) 2,3-dimethoxy-6-(10-methoxy-3,5,7,9,11-pentamethyltrideca-2,5,7,11-tetraen-1-yl)-5-methylpyridin-4-ol CC=C(C)C(C(C)C=C(C)C=C(C)CC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)OC 7.300 163047446;163047447;163047448;163190665 COCONUT:(CNP0329948);TeroMol:(TKC193846 TKC193847);SUPERNATURAL:(SN0476693);PUBCHEM:(163047446 163047447 163047448 163190665);LOTUS:(Q105380974) 279969794 466.293 893 14.876 731136208251430086 731118060009596990 11979 +1 1 0.067 0.067 -359.182 1.000 0.949 45.854 C35H48O8 [M + Na]+ C35H48NaO8+ REVXXXFTKGOVOZ InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3 Aquimavitalin CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C 5.000 132517414 MESH:(132517414);PUBCHEM:(132517414);PUBMED:(null) 70 619.325 893 14.876 731136232213489117 731118059934099510 11977 +1 1 0.120 0.120 -416.587 1.000 1.000 50.841 C27H41NO4 [M + H]+ C27H42NO4+ NURPXYQPDMVKOY InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3 Yibeissine CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5C(C4=C3C)O)C)O)C)NC1 1.600 5315392;162931227;162931228;162931229;3083381;122384461 COCONUT:(CNP0201188);SUPERNATURAL:(SN0255739);MESH:(3083381);PUBCHEM:(5315392 162931227 162931228 162931229 3083381 122384461);DSSTox:(DTXSID70931918);PUBMED:(null);KNAPSACK:(NURPXYQPDMVKOY-UHFFFAOYSA-N) 137442099286 444.311 893 14.876 731136232813274612 731118059971848250 11978 +1 1 0.579 0.579 -227.734 1.000 1.000 181.318 C27H37NO3 [M + H]+ C27H38NO3+ IGSKUZPSGJBYMT InChI=1S/C27H37NO3/c1-21(2)10-8-11-22(3)12-9-13-23(4)18-19-28-27(30)15-7-6-14-24-16-17-25(29)26(20-24)31-5/h6-7,10,12,14-18,20,29H,8-9,11,13,19H2,1-5H3,(H,28,30) 5-(4'-hydroxy3'-methoxyphenyl)pentadienoic acid (E,E)-farnesylamide CC(=CCCC(=CCCC(=CCNC(=O)C=CC=CC1=CC(=C(C=C1)O)OC)C)C)C 7.100 86745991 PUBCHEM:(86745991) 2 424.285 893 14.876 731136247258457795 731118060089288770 11980 +1 1 0.582 0.582 -250.051 1.000 0.044 166.998 C37H55NO8 [M + H]+ C37H56NO8+ OLAXMUYJTCNGPO InChI=1S/C37H55NO8/c1-21(2)14-25(6)34(43-8)26(7)32(38-42)19-30-18-29-17-28(45-30)13-12-23(4)15-22(3)10-9-11-27-20-44-35-33(39)24(5)16-31(36(40)46-29)37(27,35)41/h9-12,14,16,21-22,26,28-31,33-35,39,41-42H,13,15,17-20H2,1-8H3 (1R,4S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-6-[(E,2E,3S,4S)-2-hydroxyimino-4-methoxy-3,5,7-trimethyloct-5-enyl]-11,13,22-trimethyl-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraen-2-one CC1CC(=CCC2CC(CC(O2)CC(=NO)C(C)C(C(=CC(C)C)C)OC)OC(=O)C3C=C(C(C4C3(C(=CC=C1)CO4)O)O)C)C 4.200 142845153 PUBCHEM:(142845153) 2 642.401 893 14.880 731136265633703932 731118060198340682 11983 +1 1 0.160 0.160 -264.573 1.000 0.500 176.568 C35H51NO8 [M + H]+ C35H52NO8+ PFRGIWGRPZTFMZ InChI=1S/C35H51NO8/c1-20(2)23(5)31-24(6)29(36-40-7)18-34(44-31)17-27-16-26(43-34)14-13-21(3)11-9-8-10-12-25-19-41-32-30(37)22(4)15-28(33(38)42-27)35(25,32)39/h8,10,12-13,15,24,26-28,30-33,37-39H,9,11,14,16-19H2,1-7H3 (4S,4'Z,5'S,6R,6'S,8R,10E,14E,16E,20R,21R,24S)-4'-methoxyimino-5',11,22-trimethyl-6'-(3-methylbut-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21,24-triol CC1C(OC2(CC3CC(O2)CC=C(CCC=CC=C4COC5C4(C(C=C(C5O)C)C(O3)O)O)C)CC1=NOC)C(=C(C)C)C 3.400 163864716 PUBCHEM:(163864716) 2 614.370 893 14.880 731136324790168223 731118060139620422 11982 +1 1 0.238 0.238 -231.703 1.000 1.000 160.098 C26H35NO3 [M + H]+ C26H36NO3+ QRGULCNSMAIZJE InChI=1S/C26H35NO3/c1-21(2)15-17-23(27)24(28)14-12-10-8-6-4-3-5-7-9-11-13-22-16-18-25-26(19-22)30-20-29-25/h8,10-14,16,18-19,21,27H,3-7,9,15,17,20H2,1-2H3 18-(1,3-Benzodioxol-5-yl)-5-imino-2-methyloctadeca-7,9,17-trien-6-one CC(C)CCC(=N)C(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 123737544 PUBCHEM:(123737544) 2 410.270 893 14.881 731136223715829045 731118060248672334 11984 +1 1 0.575 0.575 -350.130 0.960 0.042 155.851 C45H67NO8 [M + Na]+ C45H67NNaO8+ XATSSALUGRSJGQ InChI=1S/C45H67NO8/c1-5-41(47)51-27-23-32-13-17-34(18-14-32)46(35-19-15-33(16-20-35)24-28-52-42(48)6-2)36-21-22-38-37-11-9-10-12-39(37)45(40(38)31-36,25-29-53-43(49)7-3)26-30-54-44(50)8-4/h5-8,32-40H,1-4,9-31H2 2-[4-[[9,9-Bis(2-prop-2-enoyloxyethyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]-[4-(2-prop-2-enoyloxyethyl)cyclohexyl]amino]cyclohexyl]ethyl prop-2-enoate C=CC(=O)OCCC1CCC(CC1)N(C2CCC(CC2)CCOC(=O)C=C)C3CCC4C5CCCCC5C(C4C3)(CCOC(=O)C=C)CCOC(=O)C=C 10.400 141687059 PUBCHEM:(141687059) 2 772.477 893 14.883 731136233283036684 731118060315781202 11985 +1 1 0.905 0.905 -32.677 1.000 1.000 79.818 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 893 14.885 731136226681202029 731118060361918550 11986 +1 1 0.041 0.041 -363.336 0.667 0.177 58.620 C19H34N6O4 [M + Na]+ C19H34N6NaO4+ GTNBCVXXMUTXCQ InChI=1S/C19H34N6O4/c26-18(20-16-10-4-1-5-11-16)24(22-28)14-8-3-9-15-25(23-29)19(27)21-17-12-6-2-7-13-17/h16-17H,1-15H2,(H,20,26)(H,21,27) Urea, 1,1'-pentamethylenebis(3-cyclohexyl-1-nitroso- C1CCC(CC1)NC(=O)N(CCCCCN(C(=O)NC2CCCCC2)N=O)N=O 4.903 3049244 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3049244);DSSTox:(DTXSID70214879) 137506062338 433.255 893 14.885 731136230518990254 731118060408055898 11987 +1 1 0.257 0.257 -188.266 1.000 1.000 87.355 C26H35NO3 [M + Na]+ C26H35NNaO3+ RSZHXULSMDHKRV InChI=1S/C26H35NO3/c1-8-11-12-13-16-24(27-30)26(29)22(7)18-20(5)19(4)17-21(6)25(28)23(14-9-2)15-10-3/h9-10,14-15,17-18,30H,2,4-5,8,11-13,16H2,1,3,6-7H3 (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione CCCCCCC(=NO)C(=O)C(=CC(=C)C(=C)C=C(C)C(=O)C(=CC=C)C=CC)C 8.500 156846239 PUBCHEM:(156846239) 2 432.252 893 14.886 731136233622775316 731118060445804638 11988 +1 1 0.505 0.875 -75.745 1.000 1.000 178.500 C29H48O2 [M + H]+ C29H49O2+ GJVRGQPYEPLQJL InChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h16,20-21,30H,9-15,17-19H2,1-8H3 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridec-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol CC1=C(C2=C(CCC(O2)(C)CCC=C(C)CCCC(C)CCCC(C)C)C(=C1O)C)C 10.300 102062691;101916759;59229204;72238885;10928104 COCONUT:(CNP0270147);SUPERNATURAL:(SN0107636);PUBCHEM:(102062691 101916759 59229204 72238885 10928104) 3145730 429.373 893 14.886 731136235724121637 731118060529690722 11989 +1 5 0.045 0.045 -551.029 0.013 0.015 95.633 C40H70N4O8 [M + K]+ C40H70KN4O8+ VNIFANBKXSABCQ InChI=1S/C40H70N4O8/c1-33(45)41-29-39(51-37(5)49)31-43(35(3)47)27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-44(36(4)48)32-40(52-38(6)50)30-42-34(2)46/h21-24,39-40H,7-20,25-32H2,1-6H3,(H,41,45)(H,42,46) 1-[N-(22-{N-[2-(acetyloxy)-3-acetamidopropyl]acetamido}docosa-3,19-dien-1-yl)acetamido]-3-acetamidopropan-2-yl acetate CC(=O)NCC(CN(CCC=CCCCCCCCCCCCCCCC=CCCN(CC(CNC(=O)C)OC(=O)C)C(=O)C)C(=O)C)OC(=O)C 6.700 163050588;85184545;10556924 COCONUT:(CNP0333974);SUPERNATURAL:(SN0394913);PUBCHEM:(163050588 85184545 10556924);LOTUS:(Q105289631) 271581186 773.480 893 14.886 731136240841172589 731118060571633766 11991 +1 1 0.038 0.038 -513.641 1.000 1.000 141.330 C28H42N2O3 [M + H]+ C28H43N2O3+ CQFKQVYPHGTOSN InChI=1S/C28H42N2O3/c1-21(23-13-11-22(12-14-23)19-24-7-5-10-27(24)31)28(32)30(17-18-33-2)20-25-8-6-16-29-15-4-3-9-26(25)29/h11-14,21,24-26H,3-10,15-20H2,1-2H3 N-(2-methoxyethyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]-2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanamide CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)N(CCOC)CC3CCCN4C3CCCC4 3.900 163091992;122169910 COCONUT:(CNP0411342);SUPERNATURAL:(SN0052665);PUBCHEM:(163091992 122169910) 3145730 455.327 893 14.886 731136416423128682 731118060609382506 11992 +1 1 0.157 0.157 -272.576 1.000 1.000 46.081 C28H41N3O3 [M + H]+ C28H42N3O3+ FTLDJPRFCGDUFH InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 2-[(2-hydroxyethyl)({[methyl(2-methyl-1-phenylpropan-2-yl)carbamoyl]methyl})amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2 3.800 134973977;71751357;4621 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0255980);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(4621 84105);SUPERNATURAL:(SN0095104);MESH:(4621);PUBCHEM:(134973977 71751357 4621);COCONUT:(CNP0335484);NORMAN:(NS00010381 NS00085694);CHEBI:(31947);KEGG:(C12552);DSSTox:(DTXSID0025818 DTXSID80161002);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996526 468.323 893 14.887 731136238488167984 731118060731017330 11994 +1 1 0.041 0.041 -429.929 1.000 1.000 37.043 C26H35NO3 [M + K]+ C26H35KNO3+ XWVVJKVSQBGTHS InChI=1S/C26H35NO3/c1-20(28)27(19-21-15-17-30-26(2,3)18-21)16-14-25(22-8-6-5-7-9-22)23-10-12-24(29-4)13-11-23/h5-13,21,25H,14-19H2,1-4H3 N-[(2,2-dimethyloxan-4-yl)methyl]-N-[3-(4-methoxyphenyl)-3-phenylpropyl]acetamide CC(=O)N(CCC(C1=CC=CC=C1)C2=CC=C(C=C2)OC)CC3CCOC(C3)(C)C 4.700 3717040;1427089;1427090;1427091;1427092 COCONUT:(CNP0123645);SUPERNATURAL:(SN0442224);PUBCHEM:(3717040 1427089 1427090 1427091 1427092);PUBMED:(null) 3145794 448.225 893 14.887 731136510312624652 731118060651325550 11993 +1 1 0.488 0.488 -109.089 1.000 1.000 141.966 C22H33NO [M + H]+ C22H34NO+ TWBUZSGAPOMQHC InChI=1S/C22H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h10-13,16-19,21H,4-7,14-15,20H2,1-3H3,(H,23,24) Octadeca-2E,4E,8E,10Z-Tetraene-12-Ynoic Acid Isobutylamide CCCCCC#CC=CC=CCCC=CC=CC(=O)NCC(C)C 6.700 86080848 COCONUT:(CNP0285570);SUPERNATURAL:(SN0361579);PUBCHEM:(86080848);LOTUS:(Q105265704 Q105265706 Q105265705 Q105265702) 271581186 328.264 893 14.888 731136265503680498 731118060777154678 11996 +1 1 0.022 0.011 -585.692 1.000 0.996 33.633 C30H46N2O3 [M + H]+ C30H47N2O3+ PZIMRCURBIMAQI InChI=1S/C30H46N2O3/c1-19(7-10-27(35)32-18-21-6-4-5-15-31-21)23-8-9-24-28-25(12-14-30(23,24)3)29(2)13-11-22(33)16-20(29)17-26(28)34/h4-6,15,19-20,22-26,28,33-34H,7-14,16-18H2,1-3H3,(H,32,35) 4-{4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-N-[(pyridin-2-yl)methyl]pentanamide CC(CCC(=O)NCC1=CC=CC=N1)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C 5.100 124862979;124862980;124906600;124906601;75269594;163085645;110210339;133141971;49652694 COCONUT:(CNP0397765);SUPERNATURAL:(SN0299213);PUBCHEM:(124862979 124862980 124906600 124906601 75269594 163085645 110210339 133141971 49652694) 3145730 483.358 893 14.889 731136235623458329 731118060814903418 11997 +1 1 0.003 0.003 -442.503 0.813 0.853 38.038 C35H51FN6O4 [M + Na]+ C35H51FN6NaO4+ WPXFRZLATRTKLX InChI=1S/C35H51FN6O4/c1-6-30(43)39-32(35(46)41-20-18-40(5)19-21-41)24(4)26-15-16-28(27(36)22-26)37-33(44)31(25-12-9-7-8-10-13-25)34(45)38-29-14-11-17-42(29)23(2)3/h11,14-17,22-25,31-32H,6-10,12-13,18-21H2,1-5H3,(H,37,44)(H,38,45)(H,39,43) (2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(1-propan-2-ylpyrrol-2-yl)propanediamide CCC(=O)NC(C(C)C1=CC(=C(C=C1)NC(=O)C(C2CCCCCC2)C(=O)NC3=CC=CN3C(C)C)F)C(=O)N4CCN(CC4)C 6.100 162691362 PUBCHEM:(162691362) 2 661.385 893 14.890 731136510878855700 731118060856846462 11998 +1 1 0.456 0.456 -110.426 1.000 1.000 159.319 C20H31NO [M + H]+ C20H32NO+ OIPHBJBKSAKTTI InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C 6.000 5281152;441549 COCONUT:(CNP0297552);CHEBI:(282);SUPERNATURAL:(SN0266425);KEGG:(C08454);PUBCHEM:(5281152 441549);DSSTox:(DTXSID001183053);LOTUS:(Q105192653 Q27105288);KNAPSACK:(OIPHBJBKSAKTTI-UHFFFAOYSA-N) 137710534962 302.248 893 14.891 731136512049066522 731118060894595202 11999 +1 1 0.003 0.003 -253.671 1.000 1.000 27.847 C41H78N2O2 [M + Na]+ C41H78N2NaO2+ PLCIJMANOSOGCQ InChI=1S/C41H78N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(3,40(42-38-44)43-39-45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40H,4-37H2,1-3H3 19-(Diisocyanatomethyl)-19-methylheptatriacontane CCCCCCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCCCCCCC)C(N=C=O)N=C=O 21.800 140205941 PUBCHEM:(140205941) 2 653.598 894 14.894 731136230737094073 731118060932343942 12000 +1 1 0.037 0.037 -721.064 0.980 0.980 42.410 C34H39N5O4 [M + H]+ C34H40N5O4+ QYOWCAGNJDGPGP InChI=1S/C34H39N5O4/c1-23-19-39(24(2)22-40)33(41)18-27-17-28(36-34(42)37-30-10-6-8-26-7-4-5-9-29(26)30)11-12-31(27)43-32(23)21-38(3)20-25-13-15-35-16-14-25/h4-17,23-24,32,40H,18-22H2,1-3H3,(H2,36,37,42) 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)OC1CN(C)CC5=CC=NC=C5)C(C)CO 3.900 134419971;75034916;44500335;44500836;44503990;44617069;90092612;54613916;71135314;44496339;44496756;44496819 CHEBI:(131111 128288 126566 126169 126632 130420 127979 128614);PUBCHEM:(134419971 75034916 44500335 44500836 44503990 44617069 90092612 54613916 71135314 44496339 44496756 44496819) 34 582.307 894 14.895 731136247690471118 731118060974286986 12001 +1 1 0.195 0.195 -127.867 1.000 0.999 271.086 C40H56O5 [M + H]+ C40H57O5+ OWWSPDNLRSCPIS InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3 Vaucheriaxanthin CC(=CC=CC=C(C)C=CC=C(CO)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C 7.500 163026410;163026411;163026412;102060377 COCONUT:(CNP0304117);TeroMol:(TKC047173 TKC190522);LIPIDMAPS:(LMPR01070740);SUPERNATURAL:(SN0277351);PUBCHEM:(163026410 163026411 163026412 102060377);KNAPSACK:(OWWSPDNLRSCPIS-UHFFFAOYSA-N) 2159018002 617.420 894 14.895 731136323586402944 731118061012035726 12002 +1 1 0.008 0.008 -191.215 1.000 1.000 9.257 C33H53N [M + H]+ C33H54N+ IHZIMEKHVIKEDC InChI=1S/C33H53N/c1-4-7-10-13-16-22-29-23-19-20-28-32(29)34-33-30(24-17-14-11-8-5-2)26-21-27-31(33)25-18-15-12-9-6-3/h19-21,23,26-28,34H,4-18,22,24-25H2,1-3H3 2,2',6'-Triheptyl[iminobisbenzene] CCCCCCCC1=C(C(=CC=C1)CCCCCCC)NC2=CC=CC=C2CCCCCCC 14.000 102438237 PUBCHEM:(102438237) 2 464.426 894 14.895 731136235703150116 731118061053978770 12003 +1 1 0.034 0.034 -660.302 0.592 0.434 55.753 C42H54O5 [M + H]+ C42H55O5+ OIFDUXHQKJARTG InChI=1S/C42H54O5/c1-26(2)9-8-10-27(3)35-17-18-36-34-15-13-28-23-30(19-21-41(28,4)37(34)20-22-42(35,36)5)46-39(43)25-45-29-14-16-32-31-11-6-7-12-33(31)40(44)47-38(32)24-29/h6-7,11-14,16,24,26-27,30,34-37H,8-10,15,17-23,25H2,1-5H3 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetate CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)COC5=CC6=C(C=C5)C7=CC=CC=C7C(=O)O6)C)C 11.900 124902598;124902599;124902600;124902601;16396744;162878476;44662903;3649439 COCONUT:(CNP0143935);SUPERNATURAL:(SN0266094);PUBCHEM:(124902598 124902599 124902600 124902601 16396744 162878476 44662903 3649439) 3145730 639.403 894 14.896 731136239285085788 731118061133670554 12005 +1 1 0.031 0.031 -725.754 1.000 0.998 288.199 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.418 894 14.897 731136255529625383 731118061175613598 12006 +1 1 -Infinity -Infinity -281.331 1.000 1.000 57.176 C15H32FNO2 [M + Na]+ C15H32FNNaO2+ KIIPYAOCKRHVHI InChI=1S/C15H32FNO2/c16-12-10-8-6-4-2-1-3-5-7-9-11-15(17,13-18)14-19/h18-19H,1-14,17H2 2-Amino-2-(12-fluorododecyl)propane-1,3-diol C(CCCCCCF)CCCCCC(CO)(CO)N 3.400 21849149 PUBCHEM:(21849149) 2 300.230 894 14.898 731136256532064070 731118061213362338 12007 +1 1 0.430 0.430 -63.689 1.000 0.332 215.804 C40H54O4 [M - H2O + H]+ C40H53O3+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 581.400 894 14.899 731136285825083642 731118061322414250 12009 +1 1 0.479 0.479 -79.238 1.000 1.000 206.002 C18H31NO [M + H]+ C18H32NO+ NYLFQLXBQJZGOR InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-9,13-14,16-17H2,1H3 Tetradeca-2E,4E-Dienoic Acid Pyrrolidide CCCCCCCCCC=CC=CC(=O)N1CCCC1 5.900 21634289;10923868;73816696 COCONUT:(CNP0321042);SUPERNATURAL:(SN0258572);PUBCHEM:(21634289 10923868 73816696);LOTUS:(Q105187553 Q105187554) 271581186 278.248 894 14.900 731136240174278246 731118061427271858 12011 +1 1 0.014 0.039 -425.195 1.000 0.955 132.697 C25H31NO3 [M + Na]+ C25H31NNaO3+ WPJMMSZNTFAUNL InChI=1S/C25H32NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5,27)23-16-21-19(4)26(28)22-14-7-6-13-20(22)24(21)29-23/h6-7,9-10,12-15,23,27-28H,8,11,16H2,1-5H3/q+1 CC1=[N+](C2=CC=CC=C2C3=C1CC(O3)C(C)(C=CC=C(C)CCC=C(C)C)O)O 5.605 TeroMol:(TKC197680) 8388608 416.220 894 14.902 731136248189593309 731118061473409206 12012 +1 1 0.491 0.491 -190.578 1.000 1.000 125.378 C23H33NO [M + H]+ C23H34NO+ FYJNQBREUXLQNQ InChI=1S/C23H33NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-21-22(3)5-2/h7-8,11-14,17-20,22H,4-6,15-16,21H2,1-3H3,(H,24,25) N-(2-methylbutyl)octadeca-2,4,8,10,14-pentaen-12-ynamide CCCC=CC#CC=CC=CCCC=CC=CC(=O)NCC(C)CC 6.600 162788475 COCONUT:(CNP0000305);SUPERNATURAL:(SN0098833);PUBCHEM:(162788475);LOTUS:(Q105004525) 271581186 340.264 894 14.903 731136246419596973 731118061511157946 12013 +1 1 0.042 0.042 -418.053 1.000 1.000 112.591 C30H41NO4 [M + H]+ C30H42NO4+ QNEAVRRLIYJNSL InChI=1S/C30H41NO4/c1-3-4-9-29-25(20-32)18-27(35-29)12-10-22-11-13-28(33)30(16-22)34-15-14-26-17-24(19-31-26)21(2)23-7-5-6-8-23/h11,13,16-19,21,23,29,32-33H,3-10,12,14-15,20H2,1-2H3 CCCCC1C(=C[C-](O1)CCC2=CC(=C(C=C2)O)OCC[C+]3C=C(C=N3)C(C)C4CCCC4)CO 5.600 163159660;163159662 COCONUT:(CNP0463864);PUBCHEM:(163159660 163159662) 2097154 480.311 894 14.907 731136310860884471 731118061553100990 12014 +1 1 0.015 0.015 -481.418 1.000 1.000 150.914 C33H48N2O2 [M + H]+ C33H49N2O2+ WZFBYWXOERTQBK InChI=1S/C33H48N2O2/c1-21(34-30(37)22-11-9-8-10-12-22)29-27(36)20-33(5)26-15-14-25-23(19-24(26)17-18-32(29,33)4)13-16-28(35(6)7)31(25,2)3/h8-12,17,19,21,25-29,36H,13-16,18,20H2,1-7H3,(H,34,37) N-Benzoylbuxodienine E CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)O)NC(=O)C5=CC=CC=C5 6.700 101600041;162937420;162937421;162937422 COCONUT:(CNP0207626);SUPERNATURAL:(SN0423985);PUBCHEM:(101600041 162937420 162937421 162937422);LOTUS:(Q105323087);KNAPSACK:(WZFBYWXOERTQBK-UHFFFAOYSA-N) 271581202 505.380 895 14.910 731136263037429684 731118061632792774 12016 +1 1 0.287 0.287 -509.856 1.000 1.000 145.021 C27H35NO3 [M + H]+ C27H36NO3+ FFBLFSFSCNGUGS InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31) Heronamide F CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 5.100 162853626;162853627;162853628;162853629;162853630;76310274;132837455 COCONUT:(CNP0116306);SUPERNATURAL:(SN0083984);MESH:(76310274 132837455);PUBCHEM:(162853626 162853627 162853628 162853629 162853630 76310274 132837455);LOTUS:(Q77376763 Q103818950);PUBMED:(null) 271581254 422.270 895 14.912 731136272587860063 731118061670541514 12017 +1 1 0.366 0.366 -172.133 1.000 1.000 168.873 C21H37NO2 [M + H]+ C21H38NO2+ DNFMEPZINGTXDR InChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20-23/h7-8,10-11,13-14,23H,2-6,9,12,15-20H2,1H3,(H,22,24) (6Z,9Z,12Z)-N-(2-hydroxyethyl)nonadeca-6,9,12-trienamide CCCCCCC=CCC=CCC=CCCCCC(=O)NCCO 5.500 58611784 PUBCHEM:(58611784) 2 336.290 895 14.914 731136250823616248 731118061708290254 12018 +1 1 0.004 0.004 -510.901 1.000 0.989 37.773 C43H66N2O4 [M + H]+ C43H67N2O4+ LPGURDADPBDQIE InChI=1S/C43H66N2O4/c1-37(2,3)31-19-15-29(16-20-31)27-44-39(7,8)23-33(24-40(44,9)10)43(35(46)47,36(48)49)34-25-41(11,12)45(42(13,14)26-34)28-30-17-21-32(22-18-30)38(4,5)6/h15-22,33-34H,23-28H2,1-14H3,(H,46,47)(H,48,49) 2,2-Bis[1-[(4-tert-butylphenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-yl]propanedioate CC1(CC(CC(N1CC2=CC=C(C=C2)C(C)(C)C)(C)C)C(C3CC(N(C(C3)(C)C)CC4=CC=C(C=C4)C(C)(C)C)(C)C)(C(=O)O)C(=O)O)C 5.100 20512126;20512127 PUBCHEM:(20512126 20512127) 2 675.510 895 14.921 731136252002215682 731118061746038994 12019 +1 1 0.570 0.570 -157.144 1.000 1.000 120.188 C23H41NO2 [M + H]+ C23H42NO2+ GRPWUOMZDOTPOW InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26) (9Z,12Z,15Z)-N-(2-hydroxyethyl)henicosa-9,12,15-trienamide CCCCCC=CCC=CCC=CCCCCCCCC(=O)NCCO 6.600 44333872 PUBCHEM:(44333872);PUBMED:(null) 66 364.321 895 14.922 731136419526913653 731118061787982038 12020 +1 1 0.014 0.014 -535.382 1.000 1.000 51.581 C33H48N2O5 [M + H]+ C33H49N2O5+ PHLJXAGVBMDBNR InChI=1S/C33H48N2O5/c1-19-21-9-10-24-31(5,22(21)17-23(36)26(19)37)14-16-33(7)25-18-30(4,35-28(39)34-20(2)27(38)40-8)13-11-29(25,3)12-15-32(24,33)6/h9-10,17,19-20,25,36-37H,11-16,18H2,1-8H3,(H2,34,35,39) methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate CC1C2=CC=C3C(C2=CC(=C1O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)NC(=O)NC(C)C(=O)OC)C)C)C)C 5.900 166449406 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(166449406) 16777218 553.364 895 14.922 731136241432569472 731118061825730778 12021 +1 1 0.507 0.507 -210.301 1.000 1.000 99.036 C33H40O11 [M + H]+ C33H41O11+ BSOJGAKNJHEOLF InChI=1S/C33H40O11/c1-8-17(2)28(38)43-29-30(4,5)21(13-23(35)40-7)25-20-9-11-31(6)22(14-24(36)42-27(31)19-10-12-41-15-19)32(20,39)16-33(29,26(25)37)44-18(3)34/h8,10,12,14-15,20-21,25,27,29,39H,9,11,13,16H2,1-7H3 13-(acetyloxy)-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-14-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1C(C(C2C3CCC4(C(OC(=O)C=C4C3(CC1(C2=O)OC(=O)C)O)C5=COC=C5)C)CC(=O)OC)(C)C 2.800 163187951;162895034;162895035 COCONUT:(CNP0162375);TeroMol:(TKC169179);SUPERNATURAL:(SN0034282);PUBCHEM:(163187951 162895034 162895035);LOTUS:(Q104945337) 279969794 613.266 896 14.927 731136914131828916 731118061867673822 12022 +1 1 0.014 0.014 -530.947 1.000 1.000 124.685 C28H44N2O3 [M + H]+ C28H45N2O3+ BHNFJIKHRDWGLL InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(31)30-26(28(32)33)23-21-22-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25,29H2,1H3,(H,30,31)(H,32,33) (2S)-6-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O 3.400 9825320;156963078 HMDB:(HMDB0242018);PUBCHEM:(9825320 156963078) 10 457.343 896 14.928 731136266258655254 731118061905422562 12023 +1 1 0.090 0.090 -288.084 1.000 1.000 73.412 C27H39NO4 [M + H]+ C27H40NO4+ UFQHSOJSTYWVQI InChI=1S/C27H39NO4/c1-3-5-7-9-10-12-14-22(13-11-8-6-4-2)20-30-27(29)24(19-28)17-23-15-16-25-26(18-23)32-21-31-25/h15-18,22H,3-14,20-21H2,1-2H3 2-Hexyldecyl 3-(2H-1,3-benzodioxol-5-YL)-2-cyanoprop-2-enoate CCCCCCCCC(CCCCCC)COC(=O)C(=CC1=CC2=C(C=C1)OCO2)C#N 8.188 71372513 PUBCHEM:(71372513);DSSTox:(DTXSID60795384) 137438953474 442.296 896 14.928 731136246570591928 731118061943171302 12024 +1 1 0.167 0.167 -367.937 1.000 1.000 131.079 C26H39NO4 [M + H]+ C26H40NO4+ NPWKEUKXVOMELT InChI=1S/C26H39NO4/c1-8-14(3)22-24(29)21(25(30)27(22)7)23(28)20-18(26(6)16(5)31-26)10-9-17-12-13(2)11-15(4)19(17)20/h9-10,13-20,22,28H,8,11-12H2,1-7H3 Spylidone CCC(C)C1C(=O)C(=C(C2C(C=CC3C2C(CC(C3)C)C)C4(C(O4)C)C)O)C(=O)N1C 5.500 163050956;163050957;101723068;76171059;89036627;54687121 COCONUT:(CNP0334545);TeroMol:(TKC025014 TKC080643);CHEBI:(180997);SUPERNATURAL:(SN0252104);PUBCHEM:(163050956 163050957 101723068 76171059 89036627 54687121);LOTUS:(Q104179891 Q77279028);PUBMED:(null) 279969890 430.296 896 14.930 731136345338063801 731118061985114346 12025 +1 1 0.546 0.546 -112.738 1.000 1.000 161.076 C23H35NO [M + H]+ C23H36NO+ PNMODRTXDGLVQD InChI=1S/C23H35NO/c1-21(2)20-24-23(25)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h8,10-11,13-15,17-19,21H,3-7,9,12,16,20H2,1-2H3,(H,24,25) (2E,4E)-N-(2-methylpropyl)-13-phenyltrideca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC1=CC=CC=C1 7.400 156497681 PUBCHEM:(156497681) 2 342.280 896 14.931 731136249162671849 731118062022863086 12026 +1 1 0.091 0.091 -303.744 1.000 0.999 28.225 C36H46N2O4 [M + Na]+ C36H46N2NaO4+ YSJHOOVXNXCDRZ InChI=1S/C36H46N2O4/c1-2-3-4-5-6-7-8-9-10-17-26-37-34(39)31-24-22-30(23-25-31)33(38-35(40)36(41)42)32(29-20-15-12-16-21-29)27-28-18-13-11-14-19-28/h11-16,18-25,32-33H,2-10,17,26-27H2,1H3,(H,37,39)(H,38,40)(H,41,42) 2-[[1-[4-(Dodecylcarbamoyl)phenyl]-2,3-diphenylpropyl]amino]-2-oxoacetic acid CCCCCCCCCCCCNC(=O)C1=CC=C(C=C1)C(C(CC2=CC=CC=C2)C3=CC=CC=C3)NC(=O)C(=O)O 9.600 67190619 PUBCHEM:(67190619) 2 593.336 896 14.931 731136252677498637 731118062102554870 12028 +1 1 0.041 0.041 -491.656 1.000 1.000 130.711 C36H46N2O4 [M + H]+ C36H47N2O4+ JCCWLJJXMYSUCU InChI=1S/C36H46N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,36-38,41H,5-10,13-14,18,22H2,1-4H3 CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CNC3C(=C2)C(CCN3)C4=CC(=CC(=C4)C)C)O)OC 7.000 163139091;163139092 COCONUT:(CNP0451041);SUPERNATURAL:(SN0161503);PUBCHEM:(163139091 163139092) 3145730 571.354 896 14.931 731136294683453780 731118062064806130 12027 +1 1 0.821 0.921 -111.898 1.000 1.000 167.984 C22H39NO2 [M + H]+ C22H40NO2+ GRALDOVISFMWKP InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,15-16,24H,2-5,8,11-14,17-21H2,1H3,(H,23,25) (5Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,11,14-trienamide CCCCCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.800 155558297 LIPIDMAPS:(LMFA08040065);PUBCHEM:(155558297);PUBMED:(null) 2147483714 350.306 896 14.934 731136916950401253 731118062148692218 12029 +1 2 0.039 0.054 -311.013 0.278 0.782 78.625 C25H49N3O [M + Na]+ C25H49N3NaO+ BCPJGCLSZKMOQN InChI=1S/C25H49N3O/c1-6-7-8-9-10-11-12-13-14-18-24(2)23-25(29)26-19-17-22-28(5)21-16-15-20-27(3)4/h14,18,23H,6-13,15-17,19-22H2,1-5H3,(H,26,29) N-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyltetradeca-2,4-dienamide CCCCCCCCCC=CC(=CC(=O)NCCCN(C)CCCCN(C)C)C 7.000 163011179 COCONUT:(CNP0286318);SUPERNATURAL:(SN0021918);PUBCHEM:(163011179) 3145730 430.377 896 14.939 731136249955395316 731118062186440958 12030 +1 1 0.339 0.339 -212.695 0.991 0.968 108.259 C36H44O12 [M + H]+ C36H45O12+ IOGOTIWRMHPULZ InChI=1S/C36H44O12/c1-10-18(2)29(40)47-32-33(5,6)27(26(30(41)43-9)45-19(3)37)35(8)23-11-13-34(7)24(15-25(39)46-28(34)21-12-14-44-17-21)22(23)16-36(32,31(35)42)48-20(4)38/h10,12,14,16-17,23-24,26-28,32H,11,13,15H2,1-9H3 13-(acetyloxy)-16-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-11-en-14-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(C3=CC1(C2=O)OC(=O)C)CC(=O)OC4C5=COC=C5)C)C)C(C(=O)OC)OC(=O)C)(C)C 4.100 21672226;162954233;100991966;10652040;73820887 COCONUT:(CNP0225137);TeroMol:(TKC048582);SUPERNATURAL:(SN0150843);MESH:(100991966);PUBCHEM:(21672226 162954233 100991966 10652040 73820887);LOTUS:(Q105116641);PUBMED:(null) 279969862 669.292 896 14.940 731136283656628424 731118062224189698 12031 +1 3 0.088 0.088 -319.769 0.077 0.120 53.330 C23H44N2O4 [M + Na]+ C23H44N2NaO4+ TUFYLPJQXJGHQO InChI=1S/C23H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h20H,2-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29) 5-Amino-2-(octadecanoylamino)-5-oxopentanoic acid CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)N)C(=O)O 6.800 52922074;18318641 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0241941);CHEBI:(165568);LIPIDMAPS:(LMFA08020130);PUBCHEM:(52922074 18318641) 2164260906 435.320 896 14.941 731136254753679133 731118062362601738 12033 +1 1 0.023 0.023 -498.588 1.000 1.000 55.070 C26H41NO4 [M - H2O + H]+ C26H40NO3+ YVPDWGJLXBNGPX InChI=1S/C26H41NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h5,16,18-22,28H,4,6-15H2,1-3H3,(H,27,29)(H,30,31) 3-Hydroxy-5-cholenoylglycine CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C 4.800 53461974;53470790;125789;54529649 MESH:(125789);PUBCHEM:(53461974 53470790 125789 54529649);DSSTox:(DTXSID10989953);PUBMED:(null) 137438953542 414.301 896 14.941 731136257177986891 731118062261938438 12032 +1 1 0.031 0.031 -504.315 1.000 1.000 21.959 C26H41NO4 [M + Na]+ C26H41NNaO4+ SOVVOZGIBCKCDI InChI=1S/C26H41NO4/c1-25-10-7-19(28)17-18(25)3-4-20-21-5-6-23(26(21,2)11-8-22(20)25)31-24(29)9-12-27-13-15-30-16-14-27/h18,20-23H,3-17H2,1-2H3 9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl 3-(morpholin-4-yl)propanoate CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4OC(=O)CCN5CCOCC5)C 3.922 124904632;16397825;25426386;25426388;99569241;99569242;1776423;1776424;3735528;11874427;11874428;11874429;11874430;11874431;11874432;11874433;11874434 COCONUT:(CNP0291495);SUPERNATURAL:(SN0351403);PUBCHEM:(124904632 16397825 25426386 25426388 99569241 99569242 1776423 1776424 3735528 11874427 11874428 11874429 11874430 11874431 11874432 11874433 11874434) 3145730 454.293 897 14.943 731136513529655864 731118062400350478 12035 +1 1 0.096 0.096 -325.064 1.000 1.000 106.668 C26H41NO4 [M + H]+ C26H42NO4+ CRACSPJTDQXPSJ InChI=1S/C26H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-25(29)22-18-20-23(21-19-22)26(30)31/h18-21H,2-17H2,1H3,(H,30,31)(H,27,28,29) 4-(Octadecanoylcarbamoyl)benzoic acid CCCCCCCCCCCCCCCCCC(=O)NC(=O)C1=CC=C(C=C1)C(=O)O 8.900 3024007 NORMAN:(NS00066736);PUBCHEM:(3024007);DSSTox:(DTXSID10241023) 137439215618 432.311 897 14.943 731136268347418681 731118062438099218 12036 +1 1 0.094 0.094 -614.118 0.998 0.989 16.170 C26H41NO4 [M + K]+ C26H41KNO4+ YYXSCHDCDVFOBQ InChI=1S/C26H41NO4/c1-15(2)19-9-7-17(5)13-23(19)30-25(28)21-11-12-22(27-21)26(29)31-24-14-18(6)8-10-20(24)16(3)4/h11-12,15-20,23-24,27H,7-10,13-14H2,1-6H3 1H-Pyrrole-2,5-dicarboxylic acid bis[(1R,3R,4S)-p-menthane-3-yl] ester CC1CCC(C(C1)OC(=O)C2=CC=C(N2)C(=O)OC3CC(CCC3C(C)C)C)C(C)C 8.000 102298965 TeroMol:(TKC085381);PUBCHEM:(102298965) 8388610 470.267 897 14.944 731136296898046315 731118062480042262 12037 +1 1 0.043 0.043 -489.012 1.000 1.000 83.236 C33H47NO7 [M + H]+ C33H48NO7+ VVBKMOLHHWKNNV InChI=1S/C33H47NO7/c1-28(2,37)21(35)11-10-17-8-7-9-20-23(17)19-16-18-12-15-32(39)30(5,31(18,6)25(19)34-20)14-13-22-33(32)27(41-33)24(36)26(40-22)29(3,4)38/h7-9,18,21-22,24,26-27,34-39H,10-16H2,1-6H3 CC12CCC3C4(C1(CCC5C2(C6=C(C5)C7=C(C=CC=C7N6)CCC(C(C)(C)O)O)C)O)C(O4)C(C(O3)C(C)(C)O)O 3.551 TeroMol:(TKC121169) 8388608 570.344 897 14.945 731136454037647345 731118062521985306 12038 +1 1 0.552 0.552 -114.713 1.000 1.000 178.450 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 897 14.945 731136301264316809 731118062559734046 12039 +1 1 -Infinity -Infinity -380.637 1.000 0.206 150.262 C17H34FNO2 [M + Na]+ C17H34FNNaO2+ NCLCVYVOGIFOJG InChI=1S/C17H34FNO2/c1-5-7-8-10-15(18)12-13-16(6-2)19(3,4)14-9-11-17(20)21/h15-16H,5-14H2,1-4H3/p+1 4-[6-Fluoroundecan-3-yl(dimethyl)azaniumyl]butanoate CCCCCC(CCC(CC)[N+](C)(C)CCCC(=O)O)F 4.600 20980618;20980619 PUBCHEM:(20980618 20980619) 2 326.246 897 14.945 731136302723934627 731118062601677090 12040 +1 1 0.322 0.322 -193.987 1.000 1.000 138.558 C29H50N2O2 [M + H]+ C29H51N2O2+ CPEVWCPOVDTSBY InChI=1S/C29H50N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(33)31-27-26-30-28(2)32/h3-13,18-27H2,1-2H3,(H,30,32)(H,31,33) N-Acetyl-N'-(1-oxo-10,12-pentacosadiyne-1-yl)ethane-1,2-diamine CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCNC(=O)C 9.200 102309126 PUBCHEM:(102309126) 2 459.395 897 14.946 731136937364079007 731118062681368870 12041 +1 1 0.369 0.369 -111.492 1.000 1.000 136.664 C21H33NO [M + H]+ C21H34NO+ KUSAOVKRQHPSCM InChI=1S/C21H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3 1-Isocyanatoicosa-5,8,11,14-tetraene CCCCCC=CCC=CCC=CCC=CCCCCN=C=O 7.900 85798181;88036561;88036563 PUBCHEM:(85798181 88036561 88036563) 2 316.264 897 14.948 731136254002898708 731118062719117610 12042 +1 1 0.491 0.875 -77.520 1.000 1.000 176.881 C29H48O2 [M + H]+ C29H49O2+ GJVRGQPYEPLQJL InChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h16,20-21,30H,9-15,17-19H2,1-8H3 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridec-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol CC1=C(C2=C(CCC(O2)(C)CCC=C(C)CCCC(C)CCCC(C)C)C(=C1O)C)C 10.300 102062691;101916759;59229204;72238885;10928104 COCONUT:(CNP0270147);SUPERNATURAL:(SN0107636);PUBCHEM:(102062691 101916759 59229204 72238885 10928104) 3145730 429.373 897 14.948 731136257987487582 731118062807197998 12043 +1 1 0.021 0.021 -339.794 1.000 1.000 92.523 C25H39NO3 [M + H]+ C25H40NO3+ QQZJCNSHAVQKIC InChI=1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29) Myxalamid B CC(C)C=C(C)C(C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O 5.500 163072413;5282085;10318886;78382067 COCONUT:(CNP0368358);TeroMol:(TKC199685 TKC199687 TKC199686);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(31873);SUPERNATURAL:(SN0312856);KEGG:(C12159);MESH:(5282085);PUBCHEM:(163072413 5282085 10318886 78382067);DSSTox:(DTXSID201101936);LOTUS:(Q27114701 Q105226161);PUBMED:(null) 137786032486 402.301 897 14.951 731136255806449471 731118062857529650 12044 +1 1 0.135 0.135 -385.802 1.000 0.000 46.784 C26H31NO3 [M + H]+ C26H32NO3+ NZVOGZATHCUFRC InChI=1S/C26H31NO3/c1-18(9-14-23-20(3)24(29)15-16-26(23,4)5)7-6-8-19(2)17-25(30)27-21-10-12-22(28)13-11-21/h6-14,17,28H,15-16H2,1-5H3,(H,27,30) N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C 5.800 97106893;156594965;11258242;71433913 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0316734);HMDB:(HMDB0245913);BloodExposome:(71433913 11258242);SUPERNATURAL:(SN0259678);MESH:(11258242 156594965);PUBCHEM:(97106893 156594965 11258242 71433913);DSSTox:(DTXSID80460380);PUBMED 137463070798 406.236 897 14.951 731136271287625811 731118062895278390 12045 +1 8 0.154 0.211 -321.810 0.023 0.033 17.258 C41H83O7P [M + K]+ C41H83KO7P+ QABLICFZEKWAJI InChI=1S/C41H83O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H2,43,44,45) 1-Hexadecyl-2-docosanoyl-glycero-3-phosphate CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)O 16.600 52929652 LIPIDMAPS:(LMGP10020091);PUBCHEM:(52929652) 2147483650 757.551 897 14.952 731136257907795802 731118062945610042 12046 +1 1 0.058 0.058 -586.926 1.000 0.999 16.030 C35H51NO7 [M + H]+ C35H52NO7+ SHTTVDQQBMSJEW InChI=1S/C35H51NO7/c1-8-9-15-31-27(6)34(39)35(40)36-28-13-11-10-12-14-29(41-7)21-26(5)25(4)17-16-23(2)18-30(42-33(38)22-28)19-24(3)20-32(37)43-31/h9,15-17,19,22,27,29-31,34,39H,5,8,10-14,18,20-21H2,1-4,6-7H3,(H,36,40) 20-(but-1-en-1-yl)-18-hydroxy-9-methoxy-3,6,19,24-tetramethyl-7-methylidene-21,26-dioxa-16-azabicyclo[13.10.3]octacosa-3,5,15(28),24-tetraene-17,22,27-trione CCC=CC1C(C(C(=O)NC2=CC(=O)OC(CC(=CC=C(C(=C)CC(CCCCC2)OC)C)C)C=C(CC(=O)O1)C)O)C 5.200 163018739;85253754;119080538;119080540;10746112;10793660 COCONUT:(CNP0294891);SUPERNATURAL:(SN0345887);PUBCHEM:(163018739 85253754 119080538 119080540 10746112 10793660);LOTUS:(Q105253197 Q105253195) 271581186 598.375 897 14.952 731136277805574309 731118062987553086 12047 +1 1 0.741 0.741 -224.861 1.000 1.000 109.832 C41H72NO8P [M + H]+ C41H73NO8P+ TZVWYPCCOUDCHH InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,15-16,19-20,39H,3-5,7,9-14,21-38,42H2,1-2H3,(H,45,46) 2-[[1-O-(1-Oxo-9,10-octadecadien-1-yl)-2-O-(1-oxo-9,10,15-octadecatrien-1-yl)-L-glycero-3-phospho]oxy]ethanamine CCCCCCCC=C=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=C=CCCCC=CCC 7.800 101591743 PUBCHEM:(101591743);LIPID:(PE(18:2_18:3)) 4294967298 738.507 897 14.952 731136259212224357 731118063042079042 12048 +1 1 0.448 0.448 -243.759 1.000 1.000 43.000 C41H74NO8P [M + H]+ C41H75NO8P+ CMCPQFKZYMRAKT InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-20,39H,3-12,21-38,42H2,1-2H3,(H,45,46) 1,2-Bis-[(9Z,11Z)-Octadecadienoyl]-Sn-Glycero-3-Phosphoethanolamine CCCCCCC=CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CCCCCCC 9.700 9546736;134724368;85036789;122391236 COCONUT:(CNP0247523);MiMeDB:(MMDBc0047614);CHEBI:(131663);SUPERNATURAL:(SN0049512);PUBCHEM:(9546736 134724368 85036789 122391236);LIPID:(PE(18:2_18:2)) 5371854882 740.523 897 14.957 731136259052840803 731118063125965126 12049 +1 1 0.361 0.462 -139.237 0.996 0.976 51.173 C23H27NO [M + H]+ C23H28NO+ AFFKSIAKZKNCNU InChI=1S/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-14,16,24-25H,7,9H2,1-4H3 1-(3,7-dimethylocta-1,6-dien-1-yl)-3-methyl-9H-carbazol-2-ol CC1=CC2=C(C(=C1O)C=CC(C)CCC=C(C)C)NC3=CC=CC=C32 7.100 163004139;163188821 COCONUT:(CNP0278266);SUPERNATURAL:(SN0004067);PUBCHEM:(163004139 163188821);LOTUS:(Q104911117) 271581186 334.217 898 14.964 731136259958810471 731118063163713866 12051 +1 1 0.890 0.890 -82.761 1.000 1.000 145.557 C21H35NO [M + H]+ C21H36NO+ QWCLSUSYOILJIZ InChI=1S/C21H35NO/c1-19(2)18-22-20(23)16-14-12-10-8-6-7-9-11-13-15-17-21(3,4)5/h10,12,14,16,19H,6-9,11,13,18H2,1-5H3,(H,22,23) 14,14-dimethyl-N-(2-methylpropyl)pentadeca-2,4-dien-12-ynamide CC(C)CNC(=O)C=CC=CCCCCCCC#CC(C)(C)C 6.800 154314276;54250031 PUBCHEM:(154314276 54250031) 2 318.280 898 14.966 731136260839614329 731118063205656910 12052 +1 1 0.047 0.047 -497.075 1.000 0.995 24.370 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ ZQFCJWAEOHJSHI InChI=1S/C32H46N2O2/c1-7-34(8-2)22-21-33(6)23-26-27-19-20-32(5,31(27,3)4)29(26)36-30(35)28(24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,26-29H,7-8,19-23H2,1-6H3 Difenilacetato di N-metil,N-(beta-dietilaminoetil)-3-aminometil-2-bornanolo [Italian] CCN(CC)CCN(C)CC1C2CCC(C1OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)(C2(C)C)C 7.100 204906 TeroMol:(TKC098064);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(204906);DSSTox:(DTXSID30937875) 137514450946 513.346 898 14.968 731136261368096661 731118064275204438 12054 +1 1 0.015 0.015 -324.045 1.000 1.000 161.679 C28H37NO2 [M + H]+ C28H38NO2+ BUWVEXMRBAWBPJ InChI=1S/C28H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(30)31-26-27-22-21-24-29-25-27/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26H2,1H3 Pyridin-3-ylmethyl docosa-4,7,10,13,16,19-hexaenoate CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC1=CN=CC=C1 6.900 14671645;14671646;72738451 MESH:(14671646);PUBCHEM:(14671645 14671646 72738451);PUBMED:(null) 70 420.291 898 14.968 731136262601222057 731118063247599954 12053 +1 1 0.107 0.107 -418.328 1.000 1.000 82.235 C40H78O9 [M + K]+ C40H78KO9+ GBQUQSKKACZIKD InChI=1S/C40H78O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33(42)29-30-34(32-47-40-39(46)38(45)37(44)35(31-41)49-40)48-36(43)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-41,43-46H,3-32H2,1-2H3 2R-1,2-Di-12-Methylhexadecanoic Acid-3-O-β-D-Galactopyranosyl-Glycerol CCCCCCCCCCCCCCC(O)OC(CCC(=O)CCCCCCCCCCCCCC)COC1C(C(C(C(O1)CO)O)O)O 11.400 162821145;162821146 COCONUT:(CNP0081130);SUPERNATURAL:(SN0101336);PUBCHEM:(162821145 162821146);LOTUS:(Q105006034) 271581186 741.527 898 14.968 731136261179352959 731118064312953178 12055 +1 1 0.144 0.144 -171.221 1.000 1.000 172.365 C32H46N2O2 [M + H]+ C32H47N2O2+ NNAIZJHCYQDVBR InChI=1S/C32H46N2O2/c1-3-9-27(10-4-2)32(28-11-15-30(16-12-28)35-25-23-33-19-5-6-20-33)29-13-17-31(18-14-29)36-26-24-34-21-7-8-22-34/h11-18H,3-10,19-26H2,1-2H3 1-[2-[4-[2-Propyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenoxy]ethyl]pyrrolidine CCCC(=C(C1=CC=C(C=C1)OCCN2CCCC2)C3=CC=C(C=C3)OCCN4CCCC4)CCC 8.400 72203852 PUBCHEM:(72203852) 2 491.364 898 14.971 731136273347029098 731118064354896222 12056 +1 1 0.114 0.114 -233.394 0.919 0.091 38.119 C22H39NO2 [M + Na]+ C22H39NNaO2+ JRGUHFYJVNNNIQ InChI=1S/C22H39NO2/c1-4-5-6-13-16-21(24)17-14-11-9-7-8-10-12-15-18-22(25)23-19-20(2)3/h10,12,15,18,20H,4-9,11,13-14,16-17,19H2,1-3H3,(H,23,25) N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide CCCCCCC(=O)CCCCCCC=CC=CC(=O)NCC(C)C 6.300 86161485 COCONUT:(CNP0210890);SUPERNATURAL:(SN0173094);PUBCHEM:(86161485);LOTUS:(Q105133900 Q105133901) 271581186 372.288 898 14.972 731136263490414543 731118064392644962 12057 +1 1 0.122 0.122 -699.687 1.000 0.986 122.870 C42H65NO9 [M + H]+ C42H66NO9+ MBLGULIYPCQRPY InChI=1S/C42H65NO9/c1-6-7-8-10-26-20-39(23-44)32-13-14-38(4)34-27(17-28(22-43-15-9-16-51-5)36-29(34)19-33(45)52-36)21-40(38,48)42(32,50)37(47)31-18-25(24(2)3)11-12-30(35(26)46)41(31,39)49/h17,19,23-27,30-32,34-37,43,46-50H,6-16,18,20-22H2,1-5H3 16,17,18,25,28-pentahydroxy-12-{[(3-methoxypropyl)amino]methyl}-5-methyl-9-oxo-26-pentyl-21-(propan-2-yl)-10-oxaheptacyclo[17.8.1.0²,¹⁷.0⁵,¹⁶.0⁶,¹⁴.0⁷,¹¹.0²⁴,²⁸]octacosa-7,12-diene-1-carbaldehyde CCCCCC1CC2(C3CCC4(C5C(CC4(C3(C(C6C2(C(C1O)CCC(C6)C(C)C)O)O)O)O)C=C(C7C5=CC(=O)O7)CNCCCOC)C)C=O 3.200 162835124;162835125 COCONUT:(CNP0096830);SUPERNATURAL:(SN0221117);PUBCHEM:(162835124 162835125) 3145730 728.474 898 14.972 731136274366244987 731118064430393702 12058 +1 1 0.031 0.031 -495.735 1.000 0.996 103.136 C39H52O7 [M + H]+ C39H53O7+ QVTUTMZLEQYKNU InChI=1S/C39H52O7/c1-26-12-8-10-14-29(26)33(40)42-23-22-38(25-43-34(41)30-15-11-9-13-27(30)2)20-21-39(46-38)28(3)16-17-31-36(6)24-44-35(4,5)45-32(36)18-19-37(31,39)7/h8-15,28,31-32H,16-25H2,1-7H3 {3,3,6a,8,10b-pentamethyl-5'-[2-(2-methylbenzoyloxy)ethyl]-decahydro-1H-spiro[naphtho[2,1-d][1,3]dioxine-7,2'-oxolan]-5'-yl}methyl 2-methylbenzoate CC1CCC2C(C13CCC(O3)(CCOC(=O)C4=CC=CC=C4C)COC(=O)C5=CC=CC=C5C)(CCC6C2(COC(O6)(C)C)C)C 8.300 95372324;95372326;163024998;163024999;16403186;44662674;98455254;98455256;3788349 COCONUT:(CNP0302398);SUPERNATURAL:(SN0316531);PUBCHEM:(95372324 95372326 163024998 163024999 16403186 44662674 98455254 98455256 3788349) 3145730 633.380 898 14.974 731136348580260849 731118064476531050 12059 +1 1 0.024 0.024 -431.687 1.000 1.000 50.486 C29H46N2O3 [M + H]+ C29H47N2O3+ QULPOTRKWNACMV InChI=1S/C29H46N2O3/c1-23(2)10-8-11-24(3)12-9-13-25(4)14-15-30-16-18-31(19-17-30)22-26-20-27(32-5)29(34-7)28(21-26)33-6/h10,12,14,20-21H,8-9,11,13,15-19,22H2,1-7H3 1-(3,4,5-Trimethoxybenzyl)-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)piperazine CC(=CCCC(=CCCC(=CCN1CCN(CC1)CC2=CC(=C(C(=C2)OC)OC)OC)C)C)C 6.700 6446879 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6446879) 67108866 471.358 899 14.978 731136350669024260 731118064514279790 12060 +1 1 0.384 0.384 -153.507 1.000 1.000 106.895 C18H33NO [M + H]+ C18H34NO+ AGJAUFUNZWHLKE InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E-Dienoic Acid Isobutylamide CCCCCCCCCC=CC=CC(=O)NCC(C)C 6.600 85248609;10731388 COCONUT:(CNP0131538);SUPERNATURAL:(SN0004912);PUBCHEM:(85248609 10731388);LOTUS:(Q104911804 Q103816095);PUBMED:(null) 271581250 280.264 899 14.979 731136263796598748 731118064556222834 12061 +1 1 0.037 0.037 -377.395 1.000 0.999 16.262 C27H41N3O3 [M + H]+ C27H42N3O3+ DORRAXRQKHUGGU InChI=1S/C27H41N3O3/c31-26(23-9-4-1-2-5-10-23)29-18-20-30(21-19-29)27(32)24-11-13-25(14-12-24)33-22-8-17-28-15-6-3-7-16-28/h11-14,23H,1-10,15-22H2 Cycloheptyl-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone C1CCCC(CC1)C(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)OCCCN4CCCCC4 4.500 10027052 PUBCHEM:(10027052) 2 456.322 899 14.980 731136267881850914 731118064593971574 12062 +1 1 0.018 0.018 -342.496 0.995 0.839 22.389 C42H46N2O6 [M + Na]+ C42H46N2NaO6+ RTXPNTMKNBCYCF InChI=1S/C42H46N2O6/c1-27(21-29(3)45)43-17-19-49-41-35-13-7-14-36(41)24-32-10-6-12-34(40(32)48)26-38-16-8-15-37(25-33-11-5-9-31(23-35)39(33)47)42(38)50-20-18-44-28(2)22-30(4)46/h5-16,21-22,43-44,47-48H,17-20,23-26H2,1-4H3 (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one CC(=CC(=O)C)NCCOC1=C2CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=CC=CC(=C5O)CC1=CC=C2)OCCNC(=CC(=O)C)C)O 8.700 85419274;11158170;12143062 PUBCHEM:(85419274 11158170 12143062) 2 697.325 899 14.980 731136265671452677 731118064631720314 12063 +1 1 0.039 0.039 -587.941 1.000 0.838 75.232 C34H53N3O2 [M + H]+ C34H54N3O2+ ZMRJAQKGUWTMIF InChI=1S/C34H53N3O2/c1-24(2)9-6-10-25(3)29-13-14-30-28-12-11-26-23-27(39-32(38)37(21-7-19-35)22-8-20-36)15-17-33(26,4)31(28)16-18-34(29,30)5/h11,24-25,27-31H,6-10,12-18,21-23H2,1-5H3 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl N,N-bis(2-cyanoethyl)carbamate CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)N(CCC#N)CCC#N)C)C 8.500 124768949;124916718;124916721;124916724;99566099;99566100;99566101;99566102;11868629;11868630;11868631;11868632;2753330 COCONUT:(CNP0046957);PUBCHEM:(124768949 124916718 124916721 124916724 99566099 99566100 99566101 99566102 11868629 11868630 11868631 11868632 2753330) 2097154 536.422 899 14.982 731136274403993733 731118064707217794 12065 +1 1 0.077 0.077 -643.578 1.000 0.990 68.500 C44H50N2O8 [M + H]+ C44H51N2O8+ LJTMHDPNMDQLSW InChI=1S/C44H50N2O8/c1-53-41-20-26(8-16-38(41)49)7-15-37(48)35-19-27-17-18-45-43(21-27)46-36-14-10-29-22-31(47)11-13-33(29)34(36)12-9-28(23-39(35)50)30-24-40(51)44(52)42(25-30)54-32-5-3-2-4-6-32/h8,10-11,13-14,16-17,20-22,24-25,28,32,35,37,45-49,51-52H,2-7,9,12,15,18-19,23H2,1H3 COC1=C(C=CC(=C1)CCC(C2CC3=CCNC(=C3)NC4=C(CCC(CC2=O)C5=CC(=C(C(=C5)OC6CCCCC6)O)O)C7=C(C=C4)C=C(C=C7)O)O)O 8.600 163145438;163145439 COCONUT:(CNP0455010);SUPERNATURAL:(SN0207377);PUBCHEM:(163145438 163145439) 3145730 735.364 899 14.984 731136384500280626 731118064791103882 12067 +1 1 0.001 0.001 -484.671 1.000 0.997 107.294 C42H46N2O6 [M + H]+ C42H47N2O6+ DQJGRLITMSIMHQ InChI=1S/C42H46N2O6/c1-5-15-47-39-29-11-9-12-30(39)20-34-24-38(44-28-46)26-36(42(34)50-18-8-4)22-32-14-10-13-31(40(32)48-16-6-2)21-35-25-37(43-27-45)23-33(19-29)41(35)49-17-7-3/h9-14,23-26H,5-8,15-22H2,1-4H3 CCCOC1=C2CC3=CC(=CC(=C3OCCC)CC4=C(C(=CC=C4)CC5=C(C(=CC(=C5)N=C=O)CC1=CC=C2)OCCC)OCCC)N=C=O 12.700 12065763 PUBCHEM:(12065763) 2 675.343 899 14.984 731136466662502474 731118064749160838 12066 +1 1 0.832 0.832 -117.315 1.000 1.000 149.378 C24H35NO3 [M + H]+ C24H36NO3+ CXZMPFWKQFDYFJ InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,12-dienamide CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.716 162940511 COCONUT:(CNP0210755);SUPERNATURAL:(SN0058651);PUBCHEM:(162940511);LOTUS:(Q104972196 Q104972195) 271581186 386.269 899 14.984 731136277105125533 731118064833046926 12068 +1 1 0.075 0.075 -405.185 1.000 1.000 69.273 C27H42N2O3 [M + H]+ C27H43N2O3+ AKEZSRFLFIAYCP InChI=1S/C27H42N2O3/c1-27(2)13-12-22-18-21(10-11-25(22)32-27)19-26(30)29(16-7-17-31-3)20-23-8-6-15-28-14-5-4-9-24(23)28/h10-11,18,23-24H,4-9,12-17,19-20H2,1-3H3 2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-N-(3-methoxypropyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]acetamide CC1(CCC2=C(O1)C=CC(=C2)CC(=O)N(CCCOC)CC3CCCN4C3CCCC4)C 4.200 163092709;125430127 COCONUT:(CNP0412750);SUPERNATURAL:(SN0007779);PUBCHEM:(163092709 125430127) 3145730 443.327 899 14.985 731136425331830467 731118064870795666 12069 +1 1 -Infinity -Infinity -365.296 1.000 0.962 30.869 C30H59N5O5 [M + H]+ C30H60N5O5+ MNTGOACNMUZUOR InChI=1S/C30H59N5O5/c1-21(36)32-23-17-25(2,3)33(37)29(8,18-23)13-11-27(6)15-22(31)16-28(7,35(27)39)12-14-30(9)20-24(40-10)19-26(4,5)34(30)38/h22-24,37-39H,11-20,31H2,1-10H3,(H,32,36) N-[2-[2-[4-amino-1-hydroxy-6-[2-(1-hydroxy-4-methoxy-2,6,6-trimethylpiperidin-2-yl)ethyl]-2,6-dimethylpiperidin-2-yl]ethyl]-1-hydroxy-2,6,6-trimethylpiperidin-4-yl]acetamide CC(=O)NC1CC(N(C(C1)(C)CCC2(CC(CC(N2O)(C)CCC3(CC(CC(N3O)(C)C)OC)C)N)C)O)(C)C 2.400 132107480 PUBCHEM:(132107480) 2 570.458 899 14.986 731136300630976885 731118064912738710 12070 +1 1 0.980 0.980 -48.687 1.000 0.999 81.846 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.144 899 14.987 731136474115780743 731118064992430494 12072 +1 1 0.310 0.310 -285.681 1.000 1.000 25.345 C42H80NO8P [M + H]+ C42H81NO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 758.570 899 14.988 731136937632514472 731118065030179234 12073 +1 1 0.046 0.046 -466.463 0.998 0.998 30.697 C24H35NO3 [M + Na]+ C24H35NNaO3+ DMEPDNFRHUGNPT InChI=1S/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3 Temiverine CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O 4.800 3075626;3075628;148166;24848334 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00116279);HMDB:(HMDB0258802);BloodExposome:(636417 148166 148165);CHEBI:(32189);MESH:(148166);PUBCHEM:(3075626 3075628 148166 24848334);DSSTox:(DTXSID20172798 DTXSID3020461 DTXSID4043989 DTXSID60172797 DTXSID90926528);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741678 408.252 899 14.988 731136272285870167 731118065067927974 12074 +1 1 -Infinity -Infinity -626.163 1.000 0.999 16.309 C42H80N4O5 [M + K]+ C42H80KN4O5+ RXXSPKYFIPDWMJ InChI=1S/C42H80N4O5/c1-5-7-25-31-45(3)39(47)29-23-19-15-11-9-13-17-21-27-35(43)33-37-41(49)42(50)38(51-37)34-36(44)28-22-18-14-10-12-16-20-24-30-40(48)46(4)32-26-8-6-2/h5-6,35-38,41-42,49-50H,1-2,7-34,43-44H2,3-4H3 12-amino-13-[5-[(2R)-2-amino-13-[methyl(pent-4-enyl)amino]-13-oxotridecyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-N-pent-4-enyltridecanamide CN(CCCC=C)C(=O)CCCCCCCCCCC(CC1C(C(C(O1)CC(CCCCCCCCCCC(=O)N(C)CCCC=C)N)O)O)N 8.100 89018689 PUBCHEM:(89018689) 2 759.573 899 14.988 731136288085813532 731118065143425450 12075 +1 1 0.319 0.319 -338.498 0.866 0.588 36.278 C47H73NO9 [M + H]+ C47H74NO9+ YGJPPEOPTGQGRG InChI=1S/C47H73NO9/c1-33(17-10-7-11-18-34(2)45(55-6)30-40-21-16-22-44(57-40)46(53)47(54)48-25-14-9-15-26-48)27-35(3)42(51)31-43(52)37(5)28-36(4)41(50)29-39(56-32-49)24-23-38-19-12-8-13-20-38/h7,10-11,17-18,28,32-33,35-36,38-40,43-45,52H,8-9,12-16,19-27,29-31H2,1-6H3 [(7E,15E,17E,19E)-1-cyclohexyl-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate CC(CC(C)C(=O)CC(C(=CC(C)C(=O)CC(CCC1CCCCC1)OC=O)C)O)C=CC=CC=C(C)C(CC2CCCC(O2)C(=O)C(=O)N3CCCCC3)OC 9.100 142467617 PUBCHEM:(142467617) 2 796.534 899 14.991 731136479983612072 731118065256671666 12079 +1 1 0.026 0.026 -385.216 0.827 0.918 66.327 C24H36N2O3 [M + H]+ C24H37N2O3+ QIDPWIKJFMARTD InChI=1S/C24H36N2O3/c1-2-29-21-12-5-4-10-19(21)23-20-11-6-7-13-24(20,28)14-17-26(23)18-22(27)25-15-8-3-9-16-25/h4-5,10,12,20,23,28H,2-3,6-9,11,13-18H2,1H3 2-[1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethan-1-one CCOC1=CC=CC=C1C2C3CCCCC3(CCN2CC(=O)N4CCCCC4)O 3.500 127254219;4326470;6569842;7088245;7088246;124311921;26879107;1760283;1760284 COCONUT:(CNP0314971);SUPERNATURAL:(SN0306069);PUBCHEM:(127254219 4326470 6569842 7088245 7088246 124311921 26879107 1760283 1760284) 3145730 401.279 899 14.991 731136295140632927 731118065294420406 12080 +1 2 0.040 0.040 -411.708 0.168 0.301 79.233 C35H41N5O5 [M + H]+ C35H42N5O5+ CQKMMXFWQMPMFC InChI=1S/C35H41N5O5/c1-25-10-8-11-26(2)33(25)45-35(41)40(30-17-16-29(42-3)24-31(30)43-4)32-18-19-36-34(38-32)37-27-12-14-28(15-13-27)44-23-9-22-39-20-6-5-7-21-39/h8,10-19,24H,5-7,9,20-23H2,1-4H3,(H,36,37,38) 2,6-dimethylphenyl N-(2,4-dimethoxyphenyl)-N-[2-({4-[3-(piperidin-1-yl)propoxy]phenyl}amino)pyrimidin-4-yl]carbamate CC1=C(C(=CC=C1)C)OC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)OCCCN5CCCCC5 7.200 11844615 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(11844615) 16777218 612.317 900 14.993 731136443207954223 731118065369917886 12082 +1 1 0.020 0.020 -493.915 1.000 0.651 23.013 C44H68N2O4 [M + H]+ C44H69N2O4+ ZJTIZZVVBSXYPU InChI=1S/C44H68N2O4/c1-13-34(22-21-32(2)50-39(48)41(7,8)9)37(36-23-25-44(31-43(44,11)33(36)3)46-28-26-45(12)27-29-46)42(10,35-19-16-14-15-17-20-35)24-18-30-49-38(47)40(4,5)6/h13,16,19-21,23,25,34,37H,1,14-15,17-18,22,24,26-31H2,2-12H3 [(E)-4-cyclohepta-1,6-dien-1-yl-5-[(1R)-1,2-dimethyl-6-(4-methylpiperazin-1-yl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-9-(2,2-dimethylpropanoyloxy)-6-ethenyl-4-methyldec-8-enyl] 2,2-dimethylpropanoate CC1=C(C=CC2(C1(C2)C)N3CCN(CC3)C)C(C(CC=C(C)OC(=O)C(C)(C)C)C=C)C(C)(CCCOC(=O)C(C)(C)C)C4=CCCCC=C4 9.200 138493195 PUBCHEM:(138493195) 2 689.526 900 14.994 731136301155264893 731118065466386886 12084 +1 1 0.034 0.034 -210.733 1.000 1.000 100.136 C18H34N6O4 [M + H]+ C18H35N6O4+ PYUSFXXOTPSUNB InChI=1S/C18H34N6O4/c19-17(27)15-23-5-1-3-21(11-13-25)7-8-22(12-14-26)4-2-6-24(10-9-23)16-18(20)28/h13-14H,1-12,15-16H2,(H2,19,27)(H2,20,28) 2-[4-(2-Amino-2-oxoethyl)-8,11-bis(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide C1CN(CCN(CCCN(CCN(C1)CC(=O)N)CC(=O)N)CC=O)CC=O -2.200 88955262 PUBCHEM:(88955262) 2 399.273 900 14.994 731136520177627776 731118065504135626 12085 +1 1 0.965 0.965 -30.181 1.000 1.000 157.391 C25H35NO3 [M + H]+ C25H36NO3+ JFGPNOXTEWMCEU InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2 13-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)trideca-2,12-dien-1-one C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.900 71665600;78144598 COCONUT:(CNP0130428);SUPERNATURAL:(SN0163876);PUBCHEM:(71665600 78144598);PUBMED:(null) 3145794 398.270 900 14.995 731136523746980513 731118065567050190 12086 +1 1 0.581 0.581 -90.198 1.000 1.000 177.801 C22H35NO [M + H]+ C22H36NO+ BUFHXSXUDSRSHZ InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,9-trien-12-ynamide CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C 6.900 163000002 COCONUT:(CNP0273658);SUPERNATURAL:(SN0035586);PUBCHEM:(163000002);LOTUS:(Q104946063 Q104946062) 271581186 330.280 900 14.995 731136273581910133 731118065650936274 12087 +1 1 0.079 0.172 -350.695 1.000 0.999 21.172 C42H82NO8P [M + Na]+ C42H82NNaO8P+ YGJFBNYJQXQTMU InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1 1-dodecanoyl-2-(11Z-docosenoyl)-glycero-3-phosphocholine CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC 13.700 52922152;52922153 MiMeDB:(MMDBc0045457);CHEBI:(178449);LIPIDMAPS:(LMGP01011335);PUBCHEM:(52922152 52922153) 3221225506 782.569 900 14.998 731136444147478353 731118065688685014 12089 +1 4 0.057 0.057 -277.724 0.096 0.104 7.210 C23H27F3N4O [M + K]+ C23H27F3KN4O+ BOHYRVSXRQNBLL InChI=1S/C23H27F3N4O/c1-16-12-20-29(15-18-2-3-18)21(31)13-22(30(20)27-16)8-10-28(11-9-22)14-17-4-6-19(7-5-17)23(24,25)26/h4-7,12,18H,2-3,8-11,13-15H2,1H3 4-(cyclopropylmethyl)-2-methyl-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-5-one CC1=NN2C(=C1)N(C(=O)CC23CCN(CC3)CC4=CC=C(C=C4)C(F)(F)F)CC5CC5 3.500 145874067 SUPERNATURAL:(SN0030987);PUBCHEM:(145874067) 1048578 471.179 900 14.998 731136485377487101 731118065764182490 12090 +1 1 0.014 0.066 -180.491 1.000 0.031 48.288 C25H32O8 [M + Na]+ C25H32NaO8+ KPKGKOASFCAMGD InChI=1S/C25H32O8/c1-10(2)18(26)16-22(30)14(20(28)12(5)24(16)32-7)9-15-21(29)13(6)25(33-8)17(23(15)31)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3 Alpha-Kosin CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)O)O 5.600 160529 COCONUT:(CNP0194827);CHEBI:(10285);SUPERNATURAL:(SN0191852);KEGG:(C10704);MESH:(160529);PUBCHEM:(160529);DSSTox:(DTXSID70205348);LOTUS:(Q27108611);PUBMED:(null);KNAPSACK:(KPKGKOASFCAMGD-UHFFFAOYSA-N) 137710535030 483.200 900 15.000 731136289851615540 731118065885817314 12093 +1 1 0.970 0.991 -12.114 1.000 1.000 176.493 C26H37NO3 [M + H]+ C26H38NO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 412.285 900 15.001 731136281077131446 731118065969703398 12094 +1 1 0.953 0.953 -17.717 1.000 1.000 158.922 C24H32O7 [M + H]+ C24H33O7+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 433.223 900 15.002 731136284659067102 731118066057783786 12095 +1 1 0.530 0.790 -168.399 0.563 1.000 105.825 C26H37NO3 [M + Na]+ C26H37NNaO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 434.267 900 15.004 731136304170969521 731118066095532526 12097 +1 1 0.075 0.075 -255.892 0.597 0.936 78.396 C19H36N6O4 [M + Na]+ C19H36N6NaO4+ SEQYPUIPGIGBNQ InChI=1S/C19H36N6O4/c1-11(2)9-15(23-13(5)27)17(28)25-16(12(3)4)18(29)24-14(10-26)7-6-8-22-19(20)21/h10-12,14-16H,6-9H2,1-5H3,(H,23,27)(H,24,29)(H,25,28)(H4,20,21,22) Acetyl-Leucyl-Valyl-Argininal CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C 0.292 10386993;10623413;44267534 COCONUT:(CNP0311724);SUPERNATURAL:(SN0343433);PUBCHEM:(10386993 10623413 44267534);LOTUS:(Q105251434);PUBMED:(null) 271581250 435.271 900 15.005 731136291726469438 731118066284276222 12102 +1 1 0.085 0.085 -129.278 1.000 1.000 63.265 C15H18O3 [M + H]+ C15H19O3+ RBVBEULSUHQTPE InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3 2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C=O 2.100 101725255;101725257;10444599;11357032;72815083 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0395213);HMDB:(HMDB0038547);TeroMol:(TKC037923);SUPERNATURAL:(SN0321146);MESH:(11357032);FooDB:(FDB017933);PUBCHEM:(101725255 101725257 10444599 11357032 72815083);LOTUS:(Q105233365);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 867172430 247.133 900 15.005 731136293697792329 731118066322024962 12103 +1 1 0.063 0.063 -346.158 0.988 0.000 71.191 C25H38N2O3 [M + H]+ C25H39N2O3+ OCWNJKXTVWVEMV InChI=1S/C25H38N2O3/c28-21(13-26-22(29)24-7-15-1-16(8-24)3-17(2-15)9-24)14-27-23(30)25-10-18-4-19(11-25)6-20(5-18)12-25/h15-21,28H,1-14H2,(H,26,29)(H,27,30) N,N'-(2-Hydroxy-1,3-propanediyl)bistricyclo(3.3.1.1(sup 3,7))decane-1-carboxamide C1C2CC3CC1CC(C2)(C3)C(=O)NCC(CNC(=O)C45CC6CC(C4)CC(C6)C5)O 3.400 3071720 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3071720);DSSTox:(DTXSID70160660) 137506062338 415.294 900 15.005 731136307765488069 731118066363968006 12104 +1 1 0.220 0.220 -296.741 0.995 0.262 65.116 C25H35NO3 [M + Na]+ C25H35NNaO3+ SQDJTVLQQBARPU InChI=1S/C25H35NO3/c1-15-9-8-10-20-24(15,5)12-11-16(2)25(20,6)14-17-21(27)19(28-7)13-18-22(17)29-23(3,4)26-18/h13,16,20H,1,8-12,14H2,2-7H3 CC1CCC2(C(C1(C)CC3=C4C(=NC(O4)(C)C)C=C(C3=O)OC)CCCC2=C)C 5.800 152808888;122177443;132561219 COCONUT:(CNP0434129);SUPERNATURAL:(SN0352375);PUBCHEM:(152808888 122177443 132561219);PUBMED:(null) 3145794 420.252 900 15.006 731136285682477295 731118066498185746 12107 +1 1 0.603 0.603 -99.536 1.000 1.000 238.127 C22H33NO [M + H]+ C22H34NO+ TWBUZSGAPOMQHC InChI=1S/C22H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h10-13,16-19,21H,4-7,14-15,20H2,1-3H3,(H,23,24) Octadeca-2E,4E,8E,10Z-Tetraene-12-Ynoic Acid Isobutylamide CCCCCC#CC=CC=CCCC=CC=CC(=O)NCC(C)C 6.700 86080848 COCONUT:(CNP0285570);SUPERNATURAL:(SN0361579);PUBCHEM:(86080848);LOTUS:(Q105265704 Q105265706 Q105265705 Q105265702) 271581186 328.264 900 15.006 731136285556648169 731118066657569302 12108 +1 1 0.181 0.204 -82.640 1.000 1.000 146.800 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 901 15.009 731136337545046828 731118066800175646 12113 +1 1 0.012 0.012 -537.686 1.000 1.000 164.070 C28H44N2O3 [M + H]+ C28H45N2O3+ BHNFJIKHRDWGLL InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(31)30-26(28(32)33)23-21-22-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25,29H2,1H3,(H,30,31)(H,32,33) (2S)-6-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O 3.400 9825320;156963078 HMDB:(HMDB0242018);PUBCHEM:(9825320 156963078) 10 457.343 901 15.010 731136301599861133 731118066946976294 12115 +1 1 0.032 0.032 -707.434 1.000 0.995 265.514 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.418 901 15.010 731136325113129661 731118066892450338 12114 +1 1 0.356 0.356 -51.784 1.000 0.019 226.924 C40H54O4 [M + H]+ C40H55O4+ YGIJDASOCQGGBI InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h13-24,35-36,41-42H,11-12,25-26H2,1-10H3 (6S)-6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CCCC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.200 129106602;130296596 PUBCHEM:(129106602 130296596) 2 599.410 901 15.011 731136307920677329 731118067026668078 12117 +1 1 0.015 0.065 -453.110 1.000 1.000 17.189 C26H35NO3 [M + K]+ C26H35KNO3+ LXJMHRPUYRUYNE InChI=1S/C26H35NO3/c1-19-6-9-21(10-7-19)23(22-12-14-30-26(2,3)16-22)5-4-13-27-17-20-8-11-24-25(15-20)29-18-28-24/h6-11,15,22-23,27H,4-5,12-14,16-18H2,1-3H3 [(2H-1,3-benzodioxol-5-yl)methyl][4-(2,2-dimethyloxan-4-yl)-4-(4-methylphenyl)butyl]amine CC1=CC=C(C=C1)C(CCCNCC2=CC3=C(C=C2)OCO3)C4CCOC(C4)(C)C 5.100 4670964;1600953;1600954;1600955;1600956;1600957;1600958;1600959;1600960 COCONUT:(CNP0163509);SUPERNATURAL:(SN0218001);PUBCHEM:(4670964 1600953 1600954 1600955 1600956 1600957 1600958 1600959 1600960) 3145730 448.225 901 15.011 731136301847325081 731118067060222514 12118 +1 1 0.061 0.061 -241.603 1.000 1.000 142.930 C22H26O3 [M + H]+ C22H27O3+ UXIWGBLOFWHOMD InChI=1S/C22H26O3/c1-2-20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-17-19(23)18-22(24-20)25-21/h3,5,9,11,15,17-18H,2,4,7,10,12-14,16H2,1H3 3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,6,9,18-pentaen-12-yn-20-one CCC1=CCC=CCC=CCC#CCCCCC2=CC(=O)C=C(O2)O1 5.600 74051851;23426449;23427030 COCONUT:(CNP0142687);SUPERNATURAL:(SN0382658);PUBCHEM:(74051851 23426449 23427030);LOTUS:(Q105280847) 271581186 339.196 901 15.011 731136306582694327 731118067097971254 12119 +1 1 0.182 0.182 -176.336 1.000 1.000 25.069 C33H55N [M + H]+ C33H56N+ HBLZHYWJXGWQLM InChI=1S/C33H55N/c1-33(21-19-25(20-22-33)27-15-8-11-23-9-2-4-12-26(23)27)34-31-16-7-6-14-29(31)30-18-17-24-10-3-5-13-28(24)32(30)34/h23-32H,2-22H2,1H3 (11aR)-11-[4-[(4aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1-methylcyclohexyl]-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydrobenzo[a]carbazole CC1(CCC(CC1)C2CCCC3C2CCCC3)N4C5CCCCC5C6C4C7CCCCC7CC6 10.800 130349590 PUBCHEM:(130349590) 2 466.441 901 15.012 731136306691746242 731118067139914298 12120 +1 1 0.090 0.090 -608.061 1.000 0.997 223.536 C35H56N2O6 [M + H]+ C35H57N2O6+ UEBMLYZEQXVMQL InChI=1S/C35H56N2O6/c1-20(28(42)36-19-26(39)40)37-29(43)35-15-13-30(2,3)17-22(35)21-9-10-25-32(6)18-23(38)27(41)31(4,5)24(32)11-12-34(25,8)33(21,7)14-16-35/h9,20,22-25,27,38,41H,10-19H2,1-8H3,(H,36,42)(H,37,43)(H,39,40) 2-[(2-{[(10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)(hydroxy)methylidene]amino}-1-hydroxypropylidene)amino]acetic acid CC(C(=O)NCC(=O)O)NC(=O)C12CCC(CC1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)(C)C 5.600 75073692;44570740 COCONUT:(CNP0242873);TeroMol:(TKC181403 TKC089399);SUPERNATURAL:(SN0367941);PUBCHEM:(75073692 44570740);PUBMED:(null) 11534402 601.422 901 15.013 731136316548360782 731118067177663038 12121 +1 1 0.041 0.041 -450.944 0.998 1.000 216.419 C28H55N7O7 [M + H]+ C28H56N7O7+ ZVEZCCWWYGDFFQ InChI=1S/C28H55N7O7/c1-16(2)14-21(26(39)34-22(28(41)42)15-17(3)4)33-25(38)20(11-7-9-13-30)32-27(40)23(18(5)36)35-24(37)19(31)10-6-8-12-29/h16-23,36H,6-15,29-31H2,1-5H3,(H,32,40)(H,33,38)(H,34,39)(H,35,37)(H,41,42) [(2S)-6-azaniumyl-1-[[(2S,3R)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]azanium CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N -0.560 78225728;71296062 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(78225728 71296062);PUBMED:(null) 16777282 602.425 901 15.013 731136322961451637 731118067219606082 12122 +1 1 0.064 0.064 -457.688 1.000 1.000 137.383 C34H50N2O2 [M + H]+ C34H51N2O2+ YGWGLTKJAUDPSS InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1 CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C 0.000 SUPERNATURAL:(SN0450068) 1048576 519.395 901 15.013 731136338358741818 731118067257354822 12123 +1 1 0.273 0.273 -92.080 1.000 0.478 245.925 C40H56O5 [M + H]+ C40H57O5+ OWWSPDNLRSCPIS InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3 Vaucheriaxanthin CC(=CC=CC=C(C)C=CC=C(CO)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C 7.500 163026410;163026411;163026412;102060377 COCONUT:(CNP0304117);TeroMol:(TKC047173 TKC190522);LIPIDMAPS:(LMPR01070740);SUPERNATURAL:(SN0277351);PUBCHEM:(163026410 163026411 163026412 102060377);KNAPSACK:(OWWSPDNLRSCPIS-UHFFFAOYSA-N) 2159018002 617.420 901 15.014 731136340510419797 731118067337046602 12124 +1 1 0.011 0.011 -539.551 1.000 0.019 47.640 C46H70N2O4 [M + Na]+ C46H70N2NaO4+ IMTKVYRXGVSOOT InChI=1S/C46H70N2O4/c1-28(2)30-23-35(47-51-45(43(16,17)18)24-31(39(4,5)6)37(49)32(25-45)40(7,8)9)29(3)22-36(30)48-52-46(44(19,20)21)26-33(41(10,11)12)38(50)34(27-46)42(13,14)15/h22-28H,1-21H3 2,4,6-tritert-butyl-4-[(E)-[(4E)-5-methyl-2-propan-2-yl-4-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino]oxycyclohexa-2,5-dien-1-one CC1=CC(=NOC2(C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(=CC1=NOC3(C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)C 13.400 9615308;6533888;5044827 PUBCHEM:(9615308 6533888 5044827) 2 737.524 901 15.015 731136313637513771 731118067374795342 12126 +1 1 0.286 0.286 -529.620 1.000 1.000 90.341 C27H35NO3 [M + H]+ C27H36NO3+ FFBLFSFSCNGUGS InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31) Heronamide F CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 5.100 162853626;162853627;162853628;162853629;162853630;76310274;132837455 COCONUT:(CNP0116306);SUPERNATURAL:(SN0083984);MESH:(76310274 132837455);PUBCHEM:(162853626 162853627 162853628 162853629 162853630 76310274 132837455);LOTUS:(Q77376763 Q103818950);PUBMED:(null) 271581254 422.270 901 15.015 731136311456475672 731118067416738386 12127 +1 1 0.047 0.047 -450.514 1.000 0.118 131.350 C48H70N2O4 [M + H]+ C48H71N2O4+ GJNBSRMZBQEOPW InChI=1S/C48H70N2O4/c1-35(21-17-23-37(3)25-27-41-39(5)45(51)43(33-47(41,7)8)49(11)29-31-53-13)19-15-16-20-36(2)22-18-24-38(4)26-28-42-40(6)46(52)44(34-48(42,9)10)50(12)30-32-54-14/h15-28,43-44H,29-34H2,1-14H3 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)N(C)CCOC)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)N(C)CCOC)C)C)C 11.400 146341517 PUBCHEM:(146341517) 2 739.541 901 15.017 731136315860494911 731118067504818778 12129 +1 1 -Infinity -Infinity -309.823 1.000 1.000 121.798 C17H34FNO2 [M + Na]+ C17H34FNNaO2+ NCLCVYVOGIFOJG InChI=1S/C17H34FNO2/c1-5-7-8-10-15(18)12-13-16(6-2)19(3,4)14-9-11-17(20)21/h15-16H,5-14H2,1-4H3/p+1 4-[6-Fluoroundecan-3-yl(dimethyl)azaniumyl]butanoate CCCCCC(CCC(CC)[N+](C)(C)CCCC(=O)O)F 4.600 20980618;20980619 PUBCHEM:(20980618 20980619) 2 326.246 901 15.018 731136312261782051 731118067542567518 12130 +1 1 0.773 0.773 -88.632 1.000 1.000 184.318 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 901 15.018 731136317286558297 731118067588704866 12131 +1 1 0.013 0.013 -495.508 1.000 0.547 47.313 C43H48N2O7 [M + Na]+ C43H48N2NaO7+ DJZSBUMJICNUPS InChI=1S/C43H48N2O7/c1-6-44(7-2)29-18-24-33(28(5)26-29)40(47)34-14-10-12-16-36(34)42(49)51-31-20-22-32(23-21-31)52-43(50)37-17-13-11-15-35(37)41(48)38-25-19-30(27-39(38)46)45(8-3)9-4/h10-19,24-27,31-32,46H,6-9,20-23H2,1-5H3 [4-[2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoyl]oxycyclohexyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate CCN(CC)C1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OC3CCC(CC3)OC(=O)C4=CC=CC=C4C(=O)C5=C(C=C(C=C5)N(CC)CC)O)C 9.600 142905830 PUBCHEM:(142905830) 2 727.336 901 15.019 731136328154000119 731118067672590954 12133 +1 1 0.039 0.039 -545.997 1.000 0.980 106.599 C43H48N2O7 [M + H]+ C43H49N2O7+ CPLJARFSMMQLOO InChI=1S/C43H48N2O7/c1-3-5-6-7-8-9-10-11-21-44-40(46)32-17-13-28-30-15-19-34-39-35(20-16-31(37(30)39)29-14-18-33(41(44)47)38(32)36(28)29)43(49)45(42(34)48)22-12-23-51-26-27-52-25-24-50-4-2/h13-20H,3-12,21-27H2,1-2H3 N-Decyl-N'-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]perylene-3,4:9,10-bis(dicarbimide) CCCCCCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCCOCCOCCOCC)C1=O 8.500 101869038 PUBCHEM:(101869038) 2 705.354 901 15.019 731136333015198467 731118067634842214 12132 +1 1 0.168 0.168 -419.773 1.000 0.941 36.697 C46H70N2O4 [M + H]+ C46H71N2O4+ IMTKVYRXGVSOOT InChI=1S/C46H70N2O4/c1-28(2)30-23-35(47-51-45(43(16,17)18)24-31(39(4,5)6)37(49)32(25-45)40(7,8)9)29(3)22-36(30)48-52-46(44(19,20)21)26-33(41(10,11)12)38(50)34(27-46)42(13,14)15/h22-28H,1-21H3 2,4,6-tritert-butyl-4-[(E)-[(4E)-5-methyl-2-propan-2-yl-4-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino]oxycyclohexa-2,5-dien-1-one CC1=CC(=NOC2(C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(=CC1=NOC3(C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)C 13.400 9615308;6533888;5044827 PUBCHEM:(9615308 6533888 5044827) 2 715.541 901 15.022 731136318272219741 731118067714533998 12134 +1 1 0.041 0.041 -721.835 1.000 0.344 121.334 C44H70N2O4 [M + Na]+ C44H70N2NaO4+ CBOPAFQUJNOVCJ InChI=1S/C44H70N2O4/c1-27-11-14-40-43(3,49)36-13-12-32-33(35(36)25-46(40)24-27)20-37-34(32)21-39(47)38-22-41(48)44(26-42(37,38)2)16-15-28(23-44)18-29(9-7-17-50-5)30-8-6-10-31(19-30)45-4/h6,8,10,19,27-29,32-41,45,47-49H,7,9,11-18,20-26H2,1-5H3 CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC7(CCC(C7)CC(CCCOC)C8=CC(=CC=C8)NC)C(C6)O)C)O)(C)O 8.000 163122692;163122693 COCONUT:(CNP0440582);SUPERNATURAL:(SN0041284);PUBCHEM:(163122692 163122693) 3145730 713.526 901 15.023 731136323779340940 731118067827780210 12135 +1 1 0.923 0.923 -329.037 0.588 0.242 30.947 C37H68NO9P [M + H]+ C37H69NO9P+ GGBGGCZKJQNIML InChI=1S/C37H68NO9P/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-28-36(40)44-33-35(34-46-48(42,43)45-32-30-38(2,3)4)47-37(41)29-26-23-20-17-14-15-18-21-24-27-31-39/h18,21,24,27,31,35H,5-17,19-20,22-23,25-26,28-30,32-34H2,1-4H3/p+1 [3-hexadecanoyloxy-2-[(9E,11E)-13-oxotrideca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC=O 9.500 101206054;102572979;11735142;11735143 PUBCHEM:(101206054 102572979 11735142 11735143) 2 702.471 902 15.025 731136325087963827 731118067865528950 12138 +1 2 0.048 0.048 -401.578 0.028 0.001 91.960 C42H72N2O2 [M + Na]+ C42H72N2NaO2+ QWSLZLXEWOGTCK InChI=1S/C42H72N2O2/c43-40(45)36-30-24-18-10-8-6-4-2-1-3-5-7-9-11-19-25-31-37-42(41(44)46,38-32-26-20-14-12-15-21-27-33-38)39-34-28-22-16-13-17-23-29-35-39/h38-39H,4,6-37H2,(H2,43,45)(H2,44,46) 2,2-Di(cyclodecyl)docosa-10,12-diynediamide C1CCCCC(CCCC1)C(CCCCCCCC#CC#CCCCCCCCCC(=O)N)(C2CCCCCCCCC2)C(=O)N 15.100 146453702 PUBCHEM:(146453702) 2 659.552 902 15.027 731136315424287285 731118067911666298 12139 +1 1 0.077 0.077 -233.890 1.000 1.000 85.260 C28H48N2O2 [M + H]+ C28H49N2O2+ RQCOZLKTWAAVQI InChI=1S/C28H48N2O2/c1-3-5-7-9-11-13-15-19-23-27(31)29-25-21-17-18-22-26-30-28(32)24-20-16-14-12-10-8-6-4-2/h1-2H,5-26H2,(H,29,31)(H,30,32) N,N'-(Hexane-1,6-diyl)bis(10-undecyneamide) C#CCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCC#C 7.400 101836757 PUBCHEM:(101836757) 2 445.379 902 15.028 731136316053432905 731118067953609342 12140 +1 1 0.035 0.035 -418.874 1.000 1.000 179.258 C28H37NO3 [M + H]+ C28H38NO3+ LUFOQBNRKIKXAQ InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3 CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC 8.300 5705757;2753470 COCONUT:(CNP0455674);PUBCHEM:(5705757 2753470) 2097154 436.285 902 15.028 731136319496956519 731118067995552386 12141 +1 1 -Infinity -Infinity -382.736 1.000 1.000 43.954 C36H75N3O2 [M + H]+ C36H76N3O2+ GYCSYLCUAAYBTN InChI=1S/C36H76N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-39(40)41-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,37H2,1-2H3,(H,38,40)/q+1 1-Aminooctadecoxy-(octadecylamino)-oxoazanium CCCCCCCCCCCCCCCCCCN[N+](=O)OC(CCCCCCCCCCCCCCCCC)N 17.300 88370851 PUBCHEM:(88370851) 2 582.594 902 15.031 731136338555874118 731118068037495430 12142 +1 1 0.848 0.848 -74.819 1.000 1.000 143.763 C20H37NO [M + H]+ C20H38NO+ DVBUHWFEXOSULX InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4-dienamide CCCCCCCCCCCC=CC=CC(=O)NCC(C)C 7.600 6442402;179654 COCONUT:(CNP0363255);SUPERNATURAL:(SN0076264);PUBCHEM:(6442402 179654);LOTUS:(Q104989828 Q104989831) 271581186 308.295 902 15.033 731136345812020165 731118068117187214 12144 +1 1 0.314 0.314 -125.467 1.000 1.000 214.552 C21H33NO [M + H]+ C21H34NO+ KUSAOVKRQHPSCM InChI=1S/C21H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3 1-Isocyanatoicosa-5,8,11,14-tetraene CCCCCC=CCC=CCC=CCC=CCCCCN=C=O 7.900 85798181;88036561;88036563 PUBCHEM:(85798181 88036561 88036563) 2 316.264 902 15.034 731136320428092016 731118068159130258 12145 +1 1 0.055 0.055 -304.750 0.615 0.625 5.856 C19H34N6O4 [M + Na]+ C19H34N6NaO4+ GTNBCVXXMUTXCQ InChI=1S/C19H34N6O4/c26-18(20-16-10-4-1-5-11-16)24(22-28)14-8-3-9-15-25(23-29)19(27)21-17-12-6-2-7-13-17/h16-17H,1-15H2,(H,20,26)(H,21,27) Urea, 1,1'-pentamethylenebis(3-cyclohexyl-1-nitroso- C1CCC(CC1)NC(=O)N(CCCCCN(C(=O)NC2CCCCC2)N=O)N=O 4.903 3049244 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3049244);DSSTox:(DTXSID70214879) 137506062338 433.255 902 15.036 731136326925069020 731118068234627738 12147 +1 1 0.037 0.037 -718.091 0.996 0.990 37.366 C40H54N2O8 [M + H]+ C40H55N2O8+ AROGOLUHMWJZII InChI=1S/C40H54N2O8/c1-40(2,3)50-39(46)41-34(24-29-11-6-5-7-12-29)35(43)26-32(38(45)42-37-33-15-9-8-14-31(33)25-36(37)44)23-30-18-16-28(17-19-30)13-10-20-48-27-49-22-21-47-4/h5-9,11-12,14-19,32,34-37,43-44H,10,13,20-27H2,1-4H3,(H,41,46)(H,42,45) tert-butyl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=C(C=C2)CCCOCOCCOC)C(=O)NC3C(CC4=CC=CC=C34)O)O 5.100 5479362;53658480;70059624;453896 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(5479362 53658480 70059624 453896);PUBMED:(null) 16777282 691.396 902 15.036 731136352090893333 731118068196878998 12146 +1 1 -Infinity -Infinity -514.014 0.977 0.962 33.689 C18H39N5O7 [M + H]+ C18H40N5O7+ GIGYAKNKXXSFNT InChI=1S/C18H39N5O7/c1-8(2)7-22-18(28)23-11-4-10(21)17(16(27)15(11)26)30-13(6-20)29-12(5-19)14(25)9(3)24/h8-17,24-27H,4-7,19-21H2,1-3H3,(H2,22,23,28) 1-[5-Amino-4-[2-amino-1-(1-amino-3,4-dihydroxypentan-2-yl)oxyethoxy]-2,3-dihydroxycyclohexyl]-3-(2-methylpropyl)urea CC(C)CNC(=O)NC1CC(C(C(C1O)O)OC(CN)OC(CN)C(C(C)O)O)N -4.000 89322528 PUBCHEM:(89322528) 2 438.292 902 15.037 731136328112057068 731118068318513822 12148 +1 1 0.617 0.712 -123.060 1.000 1.000 221.682 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 902 15.038 731136327126395623 731118068364651170 12150 +1 1 0.193 0.193 -176.490 1.000 1.000 198.625 C29H50N2O2 [M + H]+ C29H51N2O2+ CPEVWCPOVDTSBY InChI=1S/C29H50N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(33)31-27-26-30-28(2)32/h3-13,18-27H2,1-2H3,(H,30,32)(H,31,33) N-Acetyl-N'-(1-oxo-10,12-pentacosadiyne-1-yl)ethane-1,2-diamine CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCNC(=O)C 9.200 102309126 PUBCHEM:(102309126) 2 459.395 902 15.038 731136333082307341 731118068406594214 12151 +1 1 0.071 0.071 -239.868 1.000 1.000 137.901 C21H36N6O4 [M + H]+ C21H37N6O4+ UTUULFZAGSDDAH InChI=1S/C21H36N6O4/c1-5-31-20(29)24-19(27-10-12-30-13-11-27)23-17(14-16(2)3)18(28)25-21(15-22)6-8-26(4)9-7-21/h16-17H,5-14H2,1-4H3,(H,25,28)(H,23,24,29) ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate CCOC(=O)NC(=NC(CC(C)C)C(=O)NC1(CCN(CC1)C)C#N)N2CCOCC2 1.200 69417756 PUBCHEM:(69417756) 2 437.288 902 15.039 731136334818749217 731118068444342954 12152 +1 1 0.209 0.209 -277.379 1.000 1.000 162.539 C29H41NO3 [M + H]+ C29H42NO3+ JYLXRDJEJNXLAL InChI=1S/C29H41NO3/c1-16-12-27(32)28(30-15-16)18(3)22-8-9-23-24-7-6-20-13-21(33-19(4)31)10-11-29(20,5)26(24)14-25(23)17(22)2/h6,8-9,16,18,21,24,26-28,30,32H,7,10-15H2,1-5H3 9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1H,2H,3H,4H,6H,6aH,11H,11aH,11bH-cyclohexa[a]fluoren-3-yl acetate CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)OC(=O)C)C)O 4.900 163089417;122178950 COCONUT:(CNP0406572);SUPERNATURAL:(SN0178724);PUBCHEM:(163089417 122178950);LOTUS:(Q105137097);PUBMED:(null) 271581250 452.317 903 15.043 731136353403710496 731118068482091694 12153 +1 1 0.037 0.037 -557.898 1.000 0.999 95.022 C36H53NO7 [M + H]+ C36H54NO7+ DPIUYTPGQBRNHI InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41) 18-hydroxy-9-methoxy-3,6,19,24-tetramethyl-20-(3-methylbut-1-en-1-yl)-7-methylidene-21,26-dioxa-16-azabicyclo[13.10.3]octacosa-3,5,15(28),24-tetraene-17,22,27-trione CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C 5.500 163097402;85220076;119080539;119080541;152772169;10651394;10746321 COCONUT:(CNP0418528);SUPERNATURAL:(SN0071875);PUBCHEM:(163097402 85220076 119080539 119080541 152772169 10651394 10746321);LOTUS:(Q104986524 Q104986526) 271581186 612.390 903 15.045 731136325918436039 731118068524034738 12154 +1 1 0.036 0.036 -678.170 1.000 1.000 185.553 C34H49NO7 [M + H]+ C34H50NO7+ ZHXRKIOMRQJQIB InChI=1S/C34H49NO7/c1-42-34-18-24-11-14-32(40)28(13-10-23(7-4-16-37)29(24)20-33(34)41)31(39)8-2-5-22(6-3-15-36)26-17-25-9-12-27(38)19-30(25)35-21-26/h18,20,22-23,25-26,28,30-31,35-37,39,41H,2-9,11-12,14-17,19,21H2,1H3 3-{1,8-dihydroxy-8-[2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-6,7,8,11-tetrahydro-5H-benzo[9]annulen-8-yl]octan-4-yl}-decahydroquinolin-7-one COC1=C(C=C2C(C#CC(C(=O)CCC2=C1)C(CCCC(CCCO)C3CC4CCC(=O)CC4NC3)O)CCCO)O 3.300 162831409;162831410;162831411 COCONUT:(CNP0093806);SUPERNATURAL:(SN0470847);PUBCHEM:(162831409 162831410 162831411) 3145730 584.359 903 15.048 731136382717701386 731118068595337910 12155 +1 1 0.044 0.104 -393.517 1.000 0.997 8.147 C26H35NO3 [M + Na]+ C26H35NNaO3+ LXJMHRPUYRUYNE InChI=1S/C26H35NO3/c1-19-6-9-21(10-7-19)23(22-12-14-30-26(2,3)16-22)5-4-13-27-17-20-8-11-24-25(15-20)29-18-28-24/h6-11,15,22-23,27H,4-5,12-14,16-18H2,1-3H3 [(2H-1,3-benzodioxol-5-yl)methyl][4-(2,2-dimethyloxan-4-yl)-4-(4-methylphenyl)butyl]amine CC1=CC=C(C=C1)C(CCCNCC2=CC3=C(C=C2)OCO3)C4CCOC(C4)(C)C 5.100 4670964;1600953;1600954;1600955;1600956;1600957;1600958;1600959;1600960 COCONUT:(CNP0163509);SUPERNATURAL:(SN0218001);PUBCHEM:(4670964 1600953 1600954 1600955 1600956 1600957 1600958 1600959 1600960) 3145730 432.252 903 15.050 731136338153220919 731118068637280954 12156 +1 1 0.575 0.575 -228.150 1.000 1.000 175.417 C26H35NO3 [M + H]+ C26H36NO3+ QRGULCNSMAIZJE InChI=1S/C26H35NO3/c1-21(2)15-17-23(27)24(28)14-12-10-8-6-4-3-5-7-9-11-13-22-16-18-25-26(19-22)30-20-29-25/h8,10-14,16,18-19,21,27H,3-7,9,15,17,20H2,1-2H3 18-(1,3-Benzodioxol-5-yl)-5-imino-2-methyloctadeca-7,9,17-trien-6-one CC(C)CCC(=N)C(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 123737544 PUBCHEM:(123737544) 2 410.270 903 15.051 731136343408683911 731118068708584126 12157 +1 1 0.031 0.031 -692.434 1.000 1.000 61.702 C36H68N2O3 [M + K]+ C36H68KN2O3+ VQQFMYFBGVBDNZ InChI=1S/C36H68N2O3/c1-30-35(40)27-25-33(37-30)23-19-15-11-6-4-3-5-9-13-17-21-32(29-39)22-18-14-10-7-8-12-16-20-24-34-26-28-36(41)31(2)38-34/h21,29-31,33-38,40-41H,3-20,22-28H2,1-2H3 14-(5-hydroxy-6-methylpiperidin-2-yl)-2-[10-(5-hydroxy-6-methylpiperidin-2-yl)decyl]tetradec-2-enal CC1C(CCC(N1)CCCCCCCCCCCC=C(CCCCCCCCCCC2CCC(C(N2)C)O)C=O)O 10.100 101727370;162908816;162908817;11226973;72759278 COCONUT:(CNP0177491);SUPERNATURAL:(SN0397457);PUBCHEM:(101727370 162908816 162908817 11226973 72759278);LOTUS:(Q105291420 Q105291422) 271581186 615.488 903 15.054 731136375839042721 731118068855384778 12160 +1 1 0.104 0.104 -556.494 0.990 0.074 158.696 C39H59NO6 [M + Na]+ C39H59NNaO6+ ZZTZAXRKLSYQRV InChI=1S/C39H59NO6/c1-3-4-5-16-33(43)22-21-32-20-19-31-14-7-6-13-30(31)15-12-18-36(29(2)42)40-37(35(32)26-34(44)28-41)17-8-9-23-39(27-38(45)46)24-10-11-25-39/h6-7,13-14,21-22,29,33-34,36-37,40-44H,3-5,8-11,16-20,23-28H2,1-2H3,(H,45,46) 2-(1-{4-[7-(2,3-dihydroxypropyl)-4-(1-hydroxyethyl)-8-(3-hydroxyoct-1-en-1-yl)-1,2-didehydro-3,4,5,6,9,10-hexahydro-5-benzazacyclododecin-6-yl]butyl}cyclopentyl)acetic acid CCCCCC(C=CC1=C(C(NC(CC#CC2=CC=CC=C2CC1)C(C)O)CCCCC3(CCCC3)CC(=O)O)CC(CO)O)O 4.200 163065322;163065323;163065324 COCONUT:(CNP0356459);SUPERNATURAL:(SN0484712);PUBCHEM:(163065322 163065323 163065324) 3145730 660.424 903 15.055 731136382348602618 731118068901522126 12161 +1 1 0.209 0.209 -64.205 1.000 1.000 128.331 C15H24O [M - H2O + H]+ C15H23+ CONNBPFWSVVFMM InChI=1S/C15H24O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,14-16H,1,4,6-10H2,2-3H3 CC1=CCC(CC1)C(=C)CCC(C(=C)C)O 4.254 TeroMol:(TKC042744) 8388608 203.180 903 15.058 731136339763833680 731118068997991126 12163 +1 1 0.039 0.039 -616.942 1.000 1.000 64.150 C30H44N2O3 [M + H]+ C30H45N2O3+ FUBSUTQBTFQBSL InChI=1S/C30H44N2O3/c1-29-8-5-9-30(18-34-30)26(29)14-22-23(28(33)35-25(22)15-29)17-32-11-4-6-19-12-20-13-21(27(19)32)16-31-10-3-2-7-24(20)31/h12,20-27H,2-11,13-18H2,1H3 3-({3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadec-7-en-3-yl}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one CC12CCCC3(C1CC4C(C2)OC(=O)C4CN5CCCC6=CC7CC(C65)CN8C7CCCC8)CO3 4.000 154808845;16400158;98136881;98136882;98136883;98136884;3801727 COCONUT:(CNP0380729);TeroMol:(TKC201027);SUPERNATURAL:(SN0095566);PUBCHEM:(154808845 16400158 98136881 98136882 98136883 98136884 3801727) 11534338 481.343 903 15.058 731136341013736295 731118069073488602 12164 +1 1 0.960 0.960 -31.424 1.000 1.000 188.989 C25H35NO3 [M + H]+ C25H36NO3+ JFGPNOXTEWMCEU InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2 13-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)trideca-2,12-dien-1-one C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.900 71665600;78144598 COCONUT:(CNP0130428);SUPERNATURAL:(SN0163876);PUBCHEM:(71665600 78144598);PUBMED:(null) 3145794 398.270 904 15.065 731136344482425746 731118069123820254 12166 +1 1 0.105 0.105 -332.089 1.000 1.000 160.666 C23H29NO2 [M + H]+ C23H30NO2+ GNSJLHJUKJLCHK InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25) 4-(cis-4-Menthan-8-yloxy)benzanilide CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3 6.000 134935 TeroMol:(TKC084321);BloodExposome:(134935);MESH:(134935);PUBCHEM:(134935);PUBMED:(null) 12582982 352.228 904 15.066 731136370839432330 731118069161568994 12167 +1 1 0.957 0.957 -58.893 1.000 1.000 187.751 C19H31NO [M + H]+ C19H32NO+ DHGGORSOUREXQR InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3 1-[(2E,4E,8Z)-Tetradecatrienoyl]Piperidine CCCCCC=CCCC=CC=CC(=O)N1CCCCC1 5.300 85424382;11173777 COCONUT:(CNP0121080);SUPERNATURAL:(SN0065707);PUBCHEM:(85424382 11173777);LOTUS:(Q104980016);PUBMED:(null) 271581250 290.248 904 15.068 731136354246765611 731118069211900646 12168 +1 1 0.137 0.137 -334.315 1.000 1.000 149.579 C28H35NO3 [M + H]+ C28H36NO3+ LQBHPDDJEMOJQA InChI=1S/C28H35NO3/c1-20(12-17-26-22(3)11-8-18-28(26,5)6)9-7-10-21(2)19-27(31)32-25-15-13-24(14-16-25)29-23(4)30/h7,9-10,12-17,19H,8,11,18H2,1-6H3,(H,29,30) (4-Acetamidophenyl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OC2=CC=C(C=C2)NC(=O)C)C)C 6.721 6505275;6438977;10094521;128441 PUBCHEMANNOTATIONBIO:(null);MESH:(6438977 6505275);PUBCHEM:(6505275 6438977 10094521 128441);PUBMED:(null) 16777286 434.269 904 15.069 731136377214774444 731118069253843690 12169 +1 1 0.040 0.040 -627.413 1.000 0.999 84.407 C37H52N2O5 [M + H]+ C37H53N2O5+ OCGZOEJIBOOZMK InChI=1S/C37H52N2O5/c1-3-5-10-28-37-17-13-24(30(33(37)35(42)44-28)23(9-8-19-40)22-14-18-39-29(38)20-22)25-11-12-26-27(43-34(41)31(26)32(25)37)21-36(4-2)15-6-7-16-36/h10,21-25,29,32,39-40H,3-9,11-20,38H2,1-2H3 12-[1-(2-Aminopiperidin-1-ium-4-yl)-4-hydroxybutyl]-16-butylidene-6-[(1-ethylcyclopentyl)methylidene]-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione CCCC=C1C23CCC(C4C2C5=C(CC4)C(=CC6(CCCC6)CC)OC5=O)C(=C3C(=O)O1)C(CCCO)C7CCNC(C7)N 5.900 163138561;163138562;163138563;163138564 COCONUT:(CNP0450718);SUPERNATURAL:(SN0157872);PUBCHEM:(163138561 163138562 163138563 163138564) 3145730 605.395 904 15.069 731136378347236550 731118069291592430 12170 +1 1 0.085 0.085 -326.755 1.000 0.910 38.480 C40H66N2O2 [M + H]+ C40H67N2O2+ PMEJFMNFYPPREA InChI=1S/C40H66N2O2/c1-32(2)13-8-15-34(5)17-10-18-36(7)21-22-38-29-37(20-11-19-35(6)16-9-14-33(3)4)30-39(31-38)40(43)41-23-12-24-42-25-27-44-28-26-42/h13-14,17,19,29,38-39H,7-12,15-16,18,20-28,30-31H2,1-6H3,(H,41,43) 5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide CC(=CCCC(=CCCC1=CC(CC(C1)C(=O)NCCCN2CCOCC2)CCC(=C)CCC=C(C)CCC=C(C)C)C)C 10.400 162436817;162436831 PUBCHEM:(162436817 162436831) 2 607.521 904 15.070 731136356641713221 731118069329341170 12171 +1 1 0.339 0.339 -191.921 1.000 1.000 68.760 C24H41NO2 [M + H]+ C24H42NO2+ FMVHVRYFQIXOAF InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27) Adrenoyl-Ethanolamine CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO 6.400 101466607;87229451;5282273;5311073;2186;11976078 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0013626 HMDB0251564);BloodExposome:(5311073);LIPIDMAPS:(LMFA08040047);SUPERNATURAL:(SN0089926);MESH:(5282273);FooDB:(FDB029603);PUBCHEM:(101466607 87229451 5282273 5311073 2186 11976078);COCONUT:(CNP0346998);CHEBI:(34478 109536);KEGG:(C13829);DSSTox:(DTXSID501028460);LOTUS:(Q5287253);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140449415534 376.322 904 15.071 731136345291926448 731118069367089910 12172 +1 1 0.082 0.082 -203.779 0.999 0.999 24.605 C21H42N6O4 [M + H]+ C21H43N6O4+ OLVZHXQGPQPMON InChI=1S/C21H42N6O4/c1-14(2)12-16(13-28)25-20(30)17(8-4-6-10-22)27-21(31)18(9-5-7-11-23)26-19(29)15(3)24/h13-18H,4-12,22-24H2,1-3H3,(H,25,30)(H,26,29)(H,27,31) H-Ala-Lys-Lys-Leu-al CC(C)CC(C=O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)N -0.700 52914867 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(52914867) 16777218 443.335 904 15.073 731136346126592968 731118069446781694 12174 +1 1 0.049 0.049 -675.268 0.999 1.000 71.694 C37H40N4O8 [M + H]+ C37H41N4O8+ WBCPGMRYCOFJQH InChI=1S/C37H40N4O8/c1-23-8-6-12-27(42)11-5-3-4-9-25-20-30(43)34(35(45)33(25)37(46)48-23)29(24-13-15-28(47-2)16-14-24)21-31(44)39-19-17-32-40-36(41-49-32)26-10-7-18-38-22-26/h4,7,9-10,13-16,18,20,22-23,29,43,45H,3,5-6,8,11-12,17,19,21H2,1-2H3,(H,39,44) 3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-3-(4-methoxyphenyl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=NC(=NO3)C4=CN=CC=C4)C5=CC=C(C=C5)OC)O 5.400 163094103;135640136 COCONUT:(CNP0415166);SUPERNATURAL:(SN0405542);PUBCHEM:(163094103 135640136) 3145730 669.292 904 15.075 731136371904785558 731118069488724738 12175 +1 1 0.916 0.916 -105.401 1.000 1.000 190.305 C19H33NO [M + H]+ C19H34NO+ ARLNCELWGQDJPO InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3 1-[(2E,4E)-Tetradecadienoyl]Piperidine CCCCCCCCCC=CC=CC(=O)N1CCCCC1 6.300 21634290;11130083;71365554 COCONUT:(CNP0266874);SUPERNATURAL:(SN0013379);PUBCHEM:(21634290 11130083 71365554);DSSTox:(DTXSID90788961);LOTUS:(Q104917403);PUBMED:(null) 137710534722 292.264 905 15.079 731136346546023374 731118069618748174 12178 +1 1 0.094 0.094 -350.828 0.978 0.239 60.196 C43H52O12 [M + Na]+ C43H52NaO12+ JKVOKRQJEYPKQG InChI=1S/C43H52O12/c1-23(2)39-21-29(50-36(46)26-16-10-7-11-17-26)42-31-34(39)53-43(54-39,55-42)28(45)20-14-6-5-9-15-24(3)30-25(4)33(51-37(47)27-18-12-8-13-19-27)41(49,32(30)42)38(48)40(22-44)35(31)52-40/h7-8,10-13,16-19,24-25,28-35,38,44-45,48-49H,1,5-6,9,14-15,20-22H2,2-4H3 2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate CC1CCCCCCC(C23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)C(CC4(O3)C(=C)C)OC(=O)C9=CC=CC=C9)O)O)CO)O 5.800 162904163;162904164 COCONUT:(CNP0172477);TeroMol:(TKC170661);SUPERNATURAL:(SN0168161);PUBCHEM:(162904163 162904164);LOTUS:(Q105130548) 279969794 783.339 905 15.079 731136411117334081 731118069664885522 12179 +1 1 0.023 0.023 -241.499 1.000 1.000 54.974 C17H34N6O2 [M + H]+ C17H35N6O2+ HGXYMCFCYHLMMG InChI=1S/C17H34N6O2/c1-6-18-17(20-10-12-23(4)11-7-13-24-5)19-9-8-15-21-16(14(2)3)22-25-15/h14H,6-13H2,1-5H3,(H2,18,19,20) 1-Ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine CCNC(=NCCN(C)CCCOC)NCCC1=NC(=NO1)C(C)C 1.500 112129943 PUBCHEM:(112129943) 2 355.282 905 15.081 731136342158781299 731118069711022870 12180 +1 1 0.792 0.792 -150.929 1.000 1.000 50.571 C23H45NO2 [M + H]+ C23H46NO2+ FCFWNUVBSVWFHR InChI=1S/C23H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-22(20-25)21(2)3/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,24,26) Elaidoyl-L-Valinolamide CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(C)C 7.700 58361148;74949753;71583469;71583470;123910660;123368365;44201124;44218907 MESH:(44201124);PUBCHEM:(58361148 74949753 71583469 71583470 123910660 123368365 44201124 44218907);PUBMED:(null) 70 368.353 905 15.082 731136343354157956 731118069803297566 12182 +1 1 0.064 0.064 -518.500 0.995 0.974 116.685 C37H50N2O5 [M + H]+ C37H51N2O5+ IWUUTJTWKDHYIE InChI=1S/C37H50N2O5/c1-3-4-7-34-27(23-40)19-30(44-34)10-8-25-9-11-33(42)35(17-25)43-16-13-29-20-31-32(22-38-21-24(2)41)37-14-5-6-28(37)18-26(12-15-37)36(31)39-29/h9,11-12,15,17,19-20,24,26,28,32,34,38,40-42H,3-8,10,13-14,16,18,21-23H2,1-2H3 CCCCC1[C-](C=C(O1)CCC2=CC(=C(C=C2)O)OCC[C+]3C=C4C(C56CCCC5CC(C4=N3)C=C6)CNCC(C)O)CO 5.800 163138521;163138523 COCONUT:(CNP0450689);PUBCHEM:(163138521 163138523) 2097154 603.380 905 15.088 731136395036372435 731118069882989350 12184 +1 1 0.852 0.957 -77.965 1.000 1.000 170.520 C26H37NO3 [M + H]+ C26H38NO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 412.285 906 15.097 731136383548173596 731118069966875438 12186 +1 1 0.408 0.408 -121.395 1.000 1.000 199.838 C23H41NO2 [M + H]+ C23H42NO2+ GRPWUOMZDOTPOW InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26) (9Z,12Z,15Z)-N-(2-hydroxyethyl)henicosa-9,12,15-trienamide CCCCCC=CCC=CCC=CCCCCCCCC(=O)NCCO 6.600 44333872 PUBCHEM:(44333872);PUBMED:(null) 66 364.321 906 15.099 731136379722968284 731118070004624178 12187 +1 1 0.032 0.032 -551.752 1.000 0.998 19.533 C27H41NO4 [M + Na]+ C27H41NNaO4+ KKUHRHHCDFHCIB InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h6-7,9-10,18-21,25,29H,2-5,8,11-17,22H2,1H3,(H,28,30)(H,31,32) (2R)-3-(4-hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O 7.600 6709938;6710159;156963054;89824991 HMDB:(HMDB0241987);BloodExposome:(89824991 6710159);MESH:(89824991 156963054);PUBCHEM:(6709938 6710159 156963054 89824991);PUBMED:(null) 4194382 466.293 906 15.100 731136348341185513 731118070042372918 12188 +1 1 0.092 0.092 -331.473 1.000 0.972 66.560 C34H53N3O2 [M + H]+ C34H54N3O2+ BTOACOGMBDFVKH InChI=1S/C34H53N3O2/c1-31(2,3)25-17-23(29(38)27(19-25)33(7,8)9)21-36-15-13-35-14-16-37-22-24-18-26(32(4,5)6)20-28(30(24)39)34(10,11)12/h17-22,35,38-39H,13-16H2,1-12H3 2,2'-[Iminobis(ethylenenitrilomethylidyne)]bis(4,6-di-tert-butylphenol) CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C=NCCNCCN=CC2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)C)O 8.300 136835564 PUBCHEM:(136835564) 2 536.422 906 15.102 731136385871818073 731118070122064702 12190 +1 1 0.140 0.140 -144.729 1.000 0.980 83.006 C22H35NO [M + Na]+ C22H35NNaO+ DSXKRJBQUCPJOW InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,8-9,14-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,8,10,14-pentaenamide CCCC=CCCC=CC=CCCC=CC=CC(=O)NCC(C)C 6.400 162905407 COCONUT:(CNP0173757);SUPERNATURAL:(SN0074593);PUBCHEM:(162905407);LOTUS:(Q104988099 Q104988100) 271581186 352.261 906 15.102 731136349809191933 731118070172396354 12191 +1 1 0.016 0.016 -255.657 1.000 0.964 45.860 C40H70N2O2 [M + H]+ C40H71N2O2+ DHWAZVWOKCGKID InChI=1S/C40H70N2O2/c1-3-5-7-15-23-29-39-37(27-21-17-11-9-13-19-25-33-41-35-43)31-32-38(40(39)30-24-16-8-6-4-2)28-22-18-12-10-14-20-26-34-42-36-44/h23-24,29-30,37-40H,3-22,25-28,31-34H2,1-2H3 2,3-bis[(E)-hept-1-enyl]-1,4-bis(9-isocyanatononyl)cyclohexane CCCCCC=CC1C(CCC(C1C=CCCCCC)CCCCCCCCCN=C=O)CCCCCCCCCN=C=O 17.400 87173936;140556121 PUBCHEM:(87173936 140556121) 2 611.552 906 15.103 731136379085434071 731118070214339398 12192 +1 1 0.843 0.955 -22.211 1.000 1.000 244.883 C20H35NO [M + H]+ C20H36NO+ QJFBVQUFPMOHQK InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4,10-trienamide CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 6.700 91697623;71665601;78144599 COCONUT:(CNP0203398);SUPERNATURAL:(SN0306930);PUBCHEM:(91697623 71665601 78144599);PUBMED:(null) 3145794 306.280 906 15.103 731136383187463447 731118070382111562 12193 +1 1 0.024 0.024 -175.620 0.965 0.781 6.274 C24H32O7 [M + K]+ C24H32KO7+ VZLHZNIVEXBYGF InChI=1S/C24H32O7/c1-19(15-26)7-4-9-23(17-30-20(2)28)11-6-12-24(18-31-21(3)29)10-5-8-22(16-27)13-14-25/h7,10-11,13-16H,4-6,8-9,12,17-18H2,1-3H3 6-[(acetyloxy)methyl]-10-formyl-2-(4-methyl-5-oxopent-3-en-1-yl)-12-oxododeca-2,6,10-trien-1-yl acetate CC(=CCCC(=CCCC(=CCCC(=CC=O)C=O)COC(=O)C)COC(=O)C)C=O 2.700 163053725 COCONUT:(CNP0338710);SUPERNATURAL:(SN0404272);PUBCHEM:(163053725);LOTUS:(Q105299825 Q105299826) 271581186 471.178 906 15.107 731136381471993064 731118070482774866 12195 +1 1 0.088 0.088 -268.112 0.994 0.971 94.536 C24H32O7 [M + Na]+ C24H32NaO7+ IQUPJCNOCAZBJI InChI=1S/C24H32O7/c1-13(26)30-19-11-24(28)22(3,4)8-6-20(31-14(2)27)23(24,5)17-10-18-15(7-9-29-18)16(12-25)21(17)19/h7,9,12,16-17,19-21,28H,6,8,10-11H2,1-5H3 CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(C3C(C2)OC(=O)C)C=O)C)O)(C)C 2.830 TeroMol:(TKC209203) 8388608 455.205 906 15.107 731136385708240206 731118070445026126 12194 +1 1 0.527 0.527 -111.774 1.000 1.000 209.353 C22H35NO [M + H]+ C22H36NO+ BUFHXSXUDSRSHZ InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,9-trien-12-ynamide CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C 6.900 163000002 COCONUT:(CNP0273658);SUPERNATURAL:(SN0035586);PUBCHEM:(163000002);LOTUS:(Q104946063 Q104946062) 271581186 330.280 906 15.108 731136351486913551 731118070545689430 12196 +1 1 0.041 0.041 -479.120 1.000 1.000 131.800 C27H41NO4 [M + H]+ C27H42NO4+ KKUHRHHCDFHCIB InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h6-7,9-10,18-21,25,29H,2-5,8,11-17,22H2,1H3,(H,28,30)(H,31,32) (2R)-3-(4-hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O 7.600 6709938;6710159;156963054;89824991 HMDB:(HMDB0241987);BloodExposome:(89824991 6710159);MESH:(89824991 156963054);PUBCHEM:(6709938 6710159 156963054 89824991);PUBMED:(null) 4194382 444.311 906 15.108 731136393996185019 731118070591826778 12197 +1 1 0.040 0.052 -420.892 1.000 1.000 170.816 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 907 15.110 731136363864304756 731118070633769822 12198 +1 1 0.014 0.014 -543.178 1.000 0.795 79.891 C46H72N2O4 [M + H]+ C46H73N2O4+ AXIJPEHLJACVNQ InChI=1S/C46H72N2O4/c1-3-45(49)51-25-23-31-20-22-43-40(27-31)38-16-6-8-18-42(38)47(43)35-13-9-11-33(29-35)34-12-10-14-36(30-34)48-41-17-7-5-15-37(41)39-21-19-32(28-44(39)48)24-26-52-46(50)4-2/h3-4,31-44H,1-2,5-30H2 2-[9-[3-[3-[2-(2-Prop-2-enoyloxyethyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]ethyl prop-2-enoate C=CC(=O)OCCC1CCC2C(C1)C3CCCCC3N2C4CCCC(C4)C5CCCC(C5)N6C7CCCCC7C8C6CC(CC8)CCOC(=O)C=C 11.400 140595730 PUBCHEM:(140595730) 2 717.556 907 15.113 731136387759254911 731118070675712866 12199 +1 1 0.112 0.112 -447.578 1.000 0.898 41.598 C44H70N2O4 [M + Na]+ C44H70N2NaO4+ MBRSXPKYBPRZDT InChI=1S/C44H70N2O4/c1-15-35(49-37-23-21-31(41(7,8)17-3)29-33(37)43(11,12)19-5)39(47)45-25-27-46(28-26-45)40(48)36(16-2)50-38-24-22-32(42(9,10)18-4)30-34(38)44(13,14)20-6/h21-24,29-30,35-36H,15-20,25-28H2,1-14H3 1,1'-(Piperazine-1,4-diyl)bis{2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one} CCC(C(=O)N1CCN(CC1)C(=O)C(CC)OC2=C(C=C(C=C2)C(C)(C)CC)C(C)(C)CC)OC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC 13.100 71341254 PUBCHEM:(71341254);DSSTox:(DTXSID90768223) 137438953474 713.525 907 15.115 731136354397760559 731118070717655910 12200 +1 1 0.359 0.359 -164.582 1.000 1.000 173.667 C22H39NO2 [M + H]+ C22H40NO2+ GRALDOVISFMWKP InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,15-16,24H,2-5,8,11-14,17-21H2,1H3,(H,23,25) (5Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,11,14-trienamide CCCCCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.800 155558297 LIPIDMAPS:(LMFA08040065);PUBCHEM:(155558297);PUBMED:(null) 2147483714 350.306 907 15.116 731136356981451854 731118070755404650 12201 +1 1 0.556 0.556 -96.103 1.000 1.000 209.332 C20H31NO [M + H]+ C20H32NO+ DGNHWXGTSUFJLD InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3 Hexadeca-2E,7Z-Diene-10-Ynoic Acid Pyrrolidide CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1 5.600 162896064 COCONUT:(CNP0163506);SUPERNATURAL:(SN0065141);PUBCHEM:(162896064);LOTUS:(Q104978921 Q104978919) 271581186 302.248 907 15.116 731136388463897994 731118070797347694 12202 +1 1 0.016 0.016 -332.057 1.000 0.933 44.641 C38H64N2O2 [M + H]+ C38H65N2O2+ XDYKTXUBRWFRKX InChI=1S/C38H64N2O2/c39-37(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(40)42/h11-22H,1-10,23-36H2,(H2,39,41)(H2,40,42) Octatriaconta-9,11,13,25,27,29-hexaenediamide C(CCCCCC=CC=CC=CCCCCCCCC(=O)N)CCCCC=CC=CC=CCCCCCCCC(=O)N 12.300 152373799 PUBCHEM:(152373799) 2 581.505 907 15.118 731136361356110942 731118070835096434 12203 +1 1 0.070 0.070 -439.038 1.000 0.580 30.312 C44H68N2O4 [M + H]+ C44H69N2O4+ ZJTIZZVVBSXYPU InChI=1S/C44H68N2O4/c1-13-34(22-21-32(2)50-39(48)41(7,8)9)37(36-23-25-44(31-43(44,11)33(36)3)46-28-26-45(12)27-29-46)42(10,35-19-16-14-15-17-20-35)24-18-30-49-38(47)40(4,5)6/h13,16,19-21,23,25,34,37H,1,14-15,17-18,22,24,26-31H2,2-12H3 [(E)-4-cyclohepta-1,6-dien-1-yl-5-[(1R)-1,2-dimethyl-6-(4-methylpiperazin-1-yl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-9-(2,2-dimethylpropanoyloxy)-6-ethenyl-4-methyldec-8-enyl] 2,2-dimethylpropanoate CC1=C(C=CC2(C1(C2)C)N3CCN(CC3)C)C(C(CC=C(C)OC(=O)C(C)(C)C)C=C)C(C)(CCCOC(=O)C(C)(C)C)C4=CCCCC=C4 9.200 138493195 PUBCHEM:(138493195) 2 689.526 907 15.118 731136386719067504 731118070872845174 12204 +1 1 0.003 0.003 -222.633 1.000 1.000 29.565 C17H32FNO2 [M + Na]+ C17H32FNNaO2+ KGRGNUBBCQTNDK InChI=1S/C17H32FNO2/c1-14(13-18)15(2)16-9-6-4-3-5-7-11-17(19(20)21)12-8-10-16/h14-17H,3-13H2,1-2H3 1-(4-Fluoro-3-methylbutan-2-yl)-5-nitrocyclododecane CC(CF)C(C)C1CCCCCCCC(CCC1)[N+](=O)[O-] 6.700 124173504 PUBCHEM:(124173504) 2 324.230 907 15.118 731136364518616190 731118070910593914 12205 +1 1 0.034 0.040 -426.690 1.000 0.998 28.823 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 513.346 907 15.119 731136362106891366 731118070948342654 12206 +1 1 0.524 0.524 -127.106 1.000 1.000 113.867 C18H33NO [M + H]+ C18H34NO+ AGJAUFUNZWHLKE InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E-Dienoic Acid Isobutylamide CCCCCCCCCC=CC=CC(=O)NCC(C)C 6.600 85248609;10731388 COCONUT:(CNP0131538);SUPERNATURAL:(SN0004912);PUBCHEM:(85248609 10731388);LOTUS:(Q104911804 Q103816095);PUBMED:(null) 271581250 280.264 907 15.119 731136364837383304 731118070994480002 12207 +1 1 0.204 0.204 -232.582 1.000 0.879 144.980 C33H42O8 [M + H]+ C33H43O8+ XJWBUPPOPBKVSY InChI=1S/C33H42O8/c1-8-17(2)30(36)41-25-14-24(39-19(4)35)31(5)16-38-27-28(31)32(25,6)23(9-11-34)33(7)26-18(3)21(20-10-12-37-15-20)13-22(26)40-29(27)33/h8,10-12,15,21-25,27-29H,9,13-14,16H2,1-7H3 14-(acetyloxy)-6-(furan-3-yl)-7,9,11,15-tetramethyl-10-(2-oxoethyl)-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC=O)C)C)OC(=O)C 3.500 162831100;162831101;162831102 COCONUT:(CNP0093551);TeroMol:(TKC158840 TKC058570);SUPERNATURAL:(SN0432175);PUBCHEM:(162831100 162831101 162831102) 11534338 567.296 907 15.119 731136400157617664 731118071032228742 12208 +1 1 0.463 0.463 -258.073 1.000 1.000 129.903 C39H74NO8P [M + H]+ C39H75NO8P+ FTCITDHJQWUTEF InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(41)45-31-37(32-47-49(43,44)46-28-27-40)48-39(42)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37H,3-32,40H2,1-2H3,(H,43,44) 1,2-di-(9R, 10S-methylene-hexadecanoyl)-sn-glycero-3-phosphoethanolamine CCCCCCC1CC1CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC2CC2CCCCCC 9.800 102515053;102515054;131841376 MiMeDB:(MMDBc0030438);METACYC:(CPD0-2216);LIPIDMAPS:(LMGP02011269);PUBCHEM:(102515053 102515054 131841376) 3221227522 716.522 907 15.121 731136394793102801 731118071111920522 12209 +1 1 0.079 0.079 -85.540 1.000 1.000 72.003 C14H34N4 [M + Na]+ C14H34N4Na+ ZOBAMIBLRNAMIM InChI=1S/C14H34N4/c1-13(2)11-17-15-9-7-5-6-8-10-16-18-12-14(3)4/h13-18H,5-12H2,1-4H3 1-(2-Methylpropyl)-2-[6-[2-(2-methylpropyl)hydrazinyl]hexyl]hydrazine CC(C)CNNCCCCCCNNCC(C)C 3.000 142671486 PUBCHEM:(142671486) 2 281.267 907 15.121 731136362283052139 731118071153863566 12210 +1 1 0.028 0.028 -713.143 1.000 0.994 273.478 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.417 908 15.125 731136396319829470 731118071220972434 12211 +1 1 -Infinity -Infinity -361.238 1.000 1.000 78.542 C15H32FNO2 [M + Na]+ C15H32FNNaO2+ KIIPYAOCKRHVHI InChI=1S/C15H32FNO2/c16-12-10-8-6-4-2-1-3-5-7-9-11-15(17,13-18)14-19/h18-19H,1-14,17H2 2-Amino-2-(12-fluorododecyl)propane-1,3-diol C(CCCCCCF)CCCCCC(CO)(CO)N 3.400 21849149 PUBCHEM:(21849149) 2 300.230 908 15.125 731136363239353453 731118071267109782 12212 +1 1 0.374 0.374 -174.871 1.000 1.000 104.689 C20H37NO2 [M + H]+ C20H38NO2+ KQXDGUVSAAQARU InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23) N-(2-hydroxyethyl)octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCCO 5.600 5283446;5353406;71684713;44600493;2183 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0012252 HMDB0247196);MiMeDB:(MMDBc0000839);BloodExposome:(2183 5353406 5283446);LIPIDMAPS:(LMFA08040004);SUPERNATURAL:(SN0192986);MESH:(5283446);FooDB:(FDB028893);PUBCHEM:(5283446 5353406 71684713 44600493 2183);GNPS:(CCMSLIB00003139269);COCONUT:(CNP0187671);NORMAN:(NS00003368);METACYC:(CPD6666-4);CHEBI:(93530 64032);DSSTox:(DTXSID10887223);LOTUS:(Q27132980);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 141523425390 324.290 908 15.127 731136364627668100 731118071342607262 12214 +1 1 0.471 0.471 -42.955 1.000 0.962 246.362 C40H54O4 [M + H]+ C40H55O4+ YGIJDASOCQGGBI InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h13-24,35-36,41-42H,11-12,25-26H2,1-10H3 (6S)-6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CCCC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.200 129106602;130296596 PUBCHEM:(129106602 130296596) 2 599.410 908 15.127 731136377906834616 731118071388744610 12215 +1 1 0.644 0.644 -73.657 1.000 1.000 201.761 C18H31NO [M + H]+ C18H32NO+ NYLFQLXBQJZGOR InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-9,13-14,16-17H2,1H3 Tetradeca-2E,4E-Dienoic Acid Pyrrolidide CCCCCCCCCC=CC=CC(=O)N1CCCC1 5.900 21634289;10923868;73816696 COCONUT:(CNP0321042);SUPERNATURAL:(SN0258572);PUBCHEM:(21634289 10923868 73816696);LOTUS:(Q105187553 Q105187554) 271581186 278.248 908 15.129 731136397188050409 731118071476825002 12217 +1 1 0.438 0.438 -94.987 1.000 1.000 221.862 C23H37NO [M + H]+ C23H38NO+ ZIEPIRVCAKINMK InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,9,12-tetraen-1-one CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1 6.800 156602813;75528923 COCONUT:(CNP0087010);SUPERNATURAL:(SN0471026);PUBCHEM:(156602813 75528923) 3145730 344.295 908 15.130 731136378955410642 731118071564905394 12219 +1 1 0.386 0.386 -197.314 1.000 1.000 125.539 C25H45NO2 [M + H]+ C25H46NO2+ BIENXLYWCMTXJP InChI=1S/C25H45NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)26-24(22-27)23(5-2)6-3/h5,10-11,13-14,23-24,27H,2,4,6-9,12,15-22H2,1,3H3,(H,26,28) (9Z,12Z)-N-[(2S,3R)-3-ethyl-1-hydroxypent-4-en-2-yl]octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NC(CO)C(CC)C=C 7.500 143858806 PUBCHEM:(143858806) 2 392.353 908 15.130 731136399675272685 731118071518768046 12218 +1 1 0.208 0.274 -100.403 1.000 1.000 140.776 C25H45NO [M + H]+ C25H46NO+ TTZBCLRAHANIFC InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)26-23-20-18-21-24-26/h16-17,19,22H,2-15,18,20-21,23-24H2,1H3 1-(piperidin-1-yl)icosa-2,4-dien-1-one CCCCCCCCCCCCCCCC=CC=CC(=O)N1CCCCC1 9.500 156825317;12575247;131751242 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0259392);HMDB:(HMDB0032001);CHEBI:(174967);SUPERNATURAL:(SN0359977);PUBCHEM:(156825317 12575247 131751242);DSSTox:(DTXSID301244743);LOTUS:(Q105264582 Q105264581);PUBCHEMANNOTATIONDRUG:(null) 137760866346 376.358 908 15.130 731136403181710859 731118071606848438 12220 +1 1 0.355 0.355 -457.850 1.000 1.000 222.150 C27H35NO3 [M + H]+ C27H36NO3+ FFBLFSFSCNGUGS InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31) Heronamide F CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 5.100 162853626;162853627;162853628;162853629;162853630;76310274;132837455 COCONUT:(CNP0116306);SUPERNATURAL:(SN0083984);MESH:(76310274 132837455);PUBCHEM:(162853626 162853627 162853628 162853629 162853630 76310274 132837455);LOTUS:(Q77376763 Q103818950);PUBMED:(null) 271581254 422.270 908 15.131 731136409687076401 731118071648791482 12221 +1 1 0.828 0.828 -92.632 1.000 1.000 202.809 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 908 15.136 731136387415321979 731118071787203526 12224 +1 1 0.042 0.042 -426.983 1.000 1.000 106.465 C31H43NO5 [M + H]+ C31H44NO5+ XVQXTSLXSFMQCE InChI=1S/C31H43NO5/c1-18-6-4-7-29-31(13-5-15-32-29)14-12-21(28-16-19(2)30(34)37-28)20(3)22(31)17-23(33)25-9-11-27(36-25)26-10-8-24(18)35-26/h6,16,22-28,33H,4-5,7-15,17H2,1-3H3 CC1=CCCC2=NCCCC23CCC(=C(C3CC(C4CCC(O4)C5CCC1O5)O)C)C6C=C(C(=O)O6)C 2.600 163115533;163115532 COCONUT:(CNP0435948);SUPERNATURAL:(SN0441334);PUBCHEM:(163115533 163115532) 3145730 510.322 908 15.137 731136394327535046 731118071829146570 12225 +1 1 0.035 0.035 -434.372 0.998 0.012 45.705 C30H41NO4 [M + Na]+ C30H41NNaO4+ MURVJQSDIIPTEC InChI=1S/C30H41NO4/c1-20(12-13-24-21(2)10-8-15-30(24,3)4)9-7-11-23(32)18-25-27-22(14-16-31(25)5)17-26-28(29(27)33-6)35-19-34-26/h7,9,11,17,25H,8,10,12-16,18-19H2,1-6H3 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-3,5-dien-2-one CC1=C(C(CCC1)(C)C)CCC(=CC=CC(=O)CC2C3=C(C4=C(C=C3CCN2C)OCO4)OC)C 6.100 28636735;163071832;163071833;16396914;6352079;25425395;1773836;98135093;98135094;92970818;92970819;3722280 COCONUT:(CNP0367321);TeroMol:(TKC199354 TKC199353);SUPERNATURAL:(SN0235844);PUBCHEM:(28636735 163071832 163071833 16396914 6352079 25425395 1773836 98135093 98135094 92970818 92970819 3722280) 11534338 502.293 909 15.144 731136391706095004 731118071879478222 12226 +1 1 -Infinity -Infinity -370.100 1.000 1.000 172.529 C17H34FNO2 [M + Na]+ C17H34FNNaO2+ NCLCVYVOGIFOJG InChI=1S/C17H34FNO2/c1-5-7-8-10-15(18)12-13-16(6-2)19(3,4)14-9-11-17(20)21/h15-16H,5-14H2,1-4H3/p+1 4-[6-Fluoroundecan-3-yl(dimethyl)azaniumyl]butanoate CCCCCC(CCC(CC)[N+](C)(C)CCCC(=O)O)F 4.600 20980618;20980619 PUBCHEM:(20980618 20980619) 2 326.246 909 15.144 731136382667369732 731118071917226962 12227 +1 1 0.259 0.259 -133.923 1.000 1.000 199.314 C37H66O5 [M + H]+ C37H67O5+ UHPKYXAUVQOHQL InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38H,3-4,6,8-10,12,14-16,19-34H2,1-2H3 Diglyceride CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC 12.800 9543700;134770300;14275388;102241525;85034048;162849770 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0111780);HMDB:(HMDB0007105);CHEBI:(88449);LIPIDMAPS:(LMGL02010032);SUPERNATURAL:(SN0370684);PUBCHEM:(9543700 134770300 14275388 102241525 85034048 162849770);PUBCHEMANNOTATIONDRUG:(null) 2200961066 591.499 909 15.148 731136481900409029 731118071971752918 12228 +1 1 0.063 0.179 -352.728 1.000 1.000 26.000 C42H82NO8P [M + Na]+ C42H82NNaO8P+ YGJFBNYJQXQTMU InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1 1-dodecanoyl-2-(11Z-docosenoyl)-glycero-3-phosphocholine CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC 13.700 52922152;52922153 MiMeDB:(MMDBc0045457);CHEBI:(178449);LIPIDMAPS:(LMGP01011335);PUBCHEM:(52922152 52922153) 3221225506 782.570 909 15.148 731136392490429861 731118072022084570 12229 +1 1 0.703 0.815 -128.512 1.000 1.000 153.550 C24H37NO2 [M + H]+ C24H38NO2+ WVMKYAHQZYCCCX InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h10-21,26H,2-9,22-23H2,1H3,(H,25,27) N-(2-hydroxyethyl)docosa-2,4,6,8,10,12-hexaenamide CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NCCO 7.100 19595630;21158629;54451837 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0255128);BloodExposome:(54451837 19595630);MESH:(19595630);PUBCHEM:(19595630 21158629 54451837);PUBMED:(null) 20971598 372.290 909 15.148 731136383879523623 731118072064027614 12230 +1 1 0.122 0.122 -218.020 1.000 1.000 226.004 C28H50N2O2 [M + H]+ C28H51N2O2+ MILJWJVANDMROE InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(14-12-10-8-2)24(23)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32) N-(2-methylpropyl)-5-{2-[(2-methylpropyl)carbamoyl]eth-1-en-1-yl}-4,6-dipentylcyclohex-2-ene-1-carboxamide CCCCCC1C=CC(C(C1C=CC(=O)NCC(C)C)CCCCC)C(=O)NCC(C)C 8.300 11259394;72773054 COCONUT:(CNP0196024);SUPERNATURAL:(SN0226556);PUBCHEM:(11259394 72773054);LOTUS:(Q105165063 Q105165062) 271581186 447.395 909 15.151 731136384982625606 731118072101776354 12231 +1 1 0.050 0.050 -441.746 1.000 1.000 26.233 C26H44N2O3 [M + H]+ C26H45N2O3+ FZWVZFRYSZWJHL InChI=1S/C26H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)28-24(26(30)31)21-19-20-23-27/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-23,27H2,1H3,(H,28,29)(H,30,31) N-Arachidonoyl Lysine CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CCCCN)C(=O)O 3.500 156963065 HMDB:(HMDB0241999);METACYC:(CPD-25778);PUBCHEM:(156963065) 2058 433.343 909 15.152 731136384907128126 731118072143719398 12232 +1 1 0.016 0.016 -264.357 0.995 0.932 91.723 C30H57N3O2 [M + H]+ C30H58N3O2+ MMJWSMKLUABXKH InChI=1S/C30H57N3O2/c1-27(2)19-23(20-28(3,4)32(27)34-25-15-11-9-12-16-25)31-24-21-29(5,6)33(30(7,8)22-24)35-26-17-13-10-14-18-26/h23-26,31H,9-22H2,1-8H3 Bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amine CC1(CC(CC(N1OC2CCCCC2)(C)C)NC3CC(N(C(C3)(C)C)OC4CCCCC4)(C)C)C 7.200 19831377 PUBCHEM:(19831377) 2 492.453 909 15.152 731136385959898467 731118072185662442 12233 +1 1 0.059 0.059 -330.935 0.997 0.994 68.550 C21H40N2O3 [M + Na]+ C21H40N2NaO3+ SLIROHHSMZWNFO InChI=1S/C21H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-22-15-16-23(20,17-18-24)19-21(25)26/h24H,2-19H2,1H3/p+1 2-[1-(2-Hydroxyethyl)-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid CCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)O 5.400 139597111 NORMAN:(NS00095751);PUBCHEM:(139597111) 262146 391.294 909 15.153 731136389365673358 731118072223411182 12234 +1 1 0.020 0.020 -508.538 1.000 0.999 102.776 C30H41NO4 [M + H]+ C30H42NO4+ RJTFCLMYPOUXPA InChI=1S/C30H41NO4/c32-29(15-7-2-1-4-10-24-11-5-3-6-12-24)31-27(18-21-30(33)34)22-25-16-19-28(20-17-25)35-23-26-13-8-9-14-26/h3,5-6,11-12,16-17,19-20,26-27H,1-2,4,7-10,13-15,18,21-23H2,(H,31,32)(H,33,34) hnpsPLA2-IIa Inhibitor, 2k C1CCC(C1)COC2=CC=C(C=C2)CC(CCC(=O)O)NC(=O)CCCCCCC3=CC=CC=C3 7.100 57339614 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(57339614) 16777218 480.311 909 15.154 731136415307443806 731118072261159922 12235 +1 1 0.412 0.412 -131.360 1.000 1.000 40.596 C24H37NO3 [M + Na]+ C24H37NNaO3+ DBIBSAKQUCNMSW InChI=1S/C24H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)25(22(2)26)23(3)27/h22-23,26-27H,4-15H2,1-3H3 N,N-bis(1-hydroxyethyl)icosa-2,4,6-triynamide CCCCCCCCCCCCCC#CC#CC#CC(=O)N(C(C)O)C(C)O 7.600 139696036 PUBCHEM:(139696036) 2 410.267 909 15.155 731136393622891959 731118072336657402 12237 +1 1 0.030 0.030 -504.231 1.000 1.000 78.905 C29H37NO3 [M + H]+ C29H38NO3+ VRSMJNVXOITYPE InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31) ethyl 4-[[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C 7.117 124519039;6438483;98107919;98107920;98107921;98107922;124157;121514085;72950958 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6438483);MESH:(6438483);PUBCHEM:(124519039 6438483 98107919 98107920 98107921 98107922 124157 121514085 72950958);DSSTox:(DTXSID301318689);PUBMED:(null) 137510256710 448.285 909 15.156 731136422907522722 731118072374406142 12238 +1 1 0.018 0.022 -331.580 1.000 1.000 45.735 C24H37NO3 [M + H]+ C24H38NO3+ QGJPEZISMDKYLK InChI=1S/C24H37NO3/c1-7-13-19(3)23(27)21(5)16-18(2)14-11-9-8-10-12-15-20(4)24(28)25-22(6)17-26/h8-16,21-23,26-27H,7,17H2,1-6H3,(H,25,28) Myxalamid C CCC=C(C)C(C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O 5.200 162929623;162929624;6439800;10318047;135816;11954001 COCONUT:(CNP0199446);TeroMol:(TKC174860 TKC174859 TKC174861);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(31874);SUPERNATURAL:(SN0304683);KEGG:(C12160);MESH:(6439800 11954001);PUBCHEM:(162929623 162929624 6439800 10318047 135816 11954001);DSSTox:(DTXSID801102570);LOTUS:(Q105220157 Q27114702);PUBMED:(null) 137786032486 388.285 909 15.156 731136483603296463 731118072533789710 12242 +1 1 0.015 0.015 -515.572 1.000 1.000 142.386 C27H41NO4 [M + H]+ C27H42NO4+ KKUHRHHCDFHCIB InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h6-7,9-10,18-21,25,29H,2-5,8,11-17,22H2,1H3,(H,28,30)(H,31,32) (2R)-3-(4-hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O 7.600 6709938;6710159;156963054;89824991 HMDB:(HMDB0241987);BloodExposome:(89824991 6710159);MESH:(89824991 156963054);PUBCHEM:(6709938 6710159 156963054 89824991);PUBMED:(null) 4194382 444.311 909 15.158 731136455589539837 731118072579927058 12243 +1 1 0.039 0.039 -321.200 0.818 0.059 57.675 C18H21NO3 [M + K]+ C18H21KNO3+ KMWVITLVGHFHLP InChI=1S/C18H21NO3/c1-4-21-16-5-7-17(8-6-16)22-12-18(20)19-15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H,19,20) CCOC1=CC=C(C=C1)OCC(=O)NC2=CC(=CC(=C2)C)C 3.900 732608 COCONUT:(CNP0453517);SUPERNATURAL:(SN0189893);PUBCHEM:(732608);GNPS:(CCMSLIB00004722152 CCMSLIB00004722087) 3149826 338.116 909 15.158 731136392519789999 731118072617675798 12244 +1 1 0.405 0.405 -33.918 1.000 1.000 174.498 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 909 15.158 731136420932005515 731118072663813146 12245 +1 1 0.075 0.075 -319.974 1.000 0.999 81.698 C35H48O8 [M + Na]+ C35H48NaO8+ REVXXXFTKGOVOZ InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3 Aquimavitalin CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C 5.000 132517414 MESH:(132517414);PUBCHEM:(132517414);PUBMED:(null) 70 619.325 909 15.158 731136487780823332 731118072705756190 12246 +1 1 0.510 0.510 -196.415 1.000 0.999 60.913 C19H19NO3 [M + H]+ C19H20NO3+ OPOVUMHLMNPXPL InChI=1S/C19H19NO3/c21-18-14-7-3-2-6-13(14)8-9-16-17(18)15(12-23-16)19(22)20-10-4-1-5-11-20/h2-3,6-7,12H,1,4-5,8-11H2 Piperidine, 1-((9,10-dihydro-4-oxo-4H-benzo(4,5)cyclohepta(1,2-b)furan-3-yl)carbonyl)- C1CCN(CC1)C(=O)C2=COC3=C2C(=O)C4=CC=CC=C4CC3 3.100 3068507 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3068507);DSSTox:(DTXSID00232405) 137506062338 310.144 910 15.158 731136399964679669 731118072743504930 12247 +1 1 0.395 0.395 -382.877 1.000 1.000 144.627 C28H39NO3 [M + H]+ C28H40NO3+ BLUHHIKWCCCMLQ InChI=1S/C28H39NO3/c1-3-4-5-6-7-10-18-25-19-14-13-16-24(2)17-15-21-27(31)23-26(30)20-11-8-9-12-22-28(32)29-25/h5-17,20,22,25-27,30-31H,3-4,18-19,21,23H2,1-2H3,(H,29,32) Jbir-150 CCCC=CC=CCC1CC=CC=C(C=CCC(CC(C=CC=CC=CC(=O)N1)O)O)C 6.200 162816232;162816233;139589500 COCONUT:(CNP0073546);SUPERNATURAL:(SN0029037);PUBCHEM:(162816232 162816233 139589500);LOTUS:(Q104938178 Q103816844) 271581186 438.301 910 15.159 731136430360801003 731118072831585318 12248 +1 1 0.926 0.926 -149.406 1.000 1.000 144.293 C26H39NO3 [M + H]+ C26H40NO3+ GMPNJJVIJHGHTQ InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2 8.300 73089757;11761449 COCONUT:(CNP0200260);SUPERNATURAL:(SN0109751);PUBCHEM:(73089757 11761449);LOTUS:(Q105012058 Q105012057) 271581186 414.301 910 15.160 731136420860702336 731118072919665706 12250 +1 1 0.187 0.398 -250.492 1.000 1.000 106.261 C41H72NO8P [M + H]+ C41H73NO8P+ VIVOIHQVZSMABQ InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,39H,3-4,6,8-10,15-16,21-38,42H2,1-2H3,(H,45,46) (2-aminoethoxy)[3-(octadeca-9,12,15-trienoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN 8.500 134773197;52924422;75957421;54394287 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0137194);HMDB:(HMDB0009159);LIPIDMAPS:(LMGP02010721);SUPERNATURAL:(SN0391496);FooDB:(FDB026349);PUBCHEM:(134773197 52924422 75957421 54394287);PUBCHEMANNOTATIONDRUG:(null);LIPID:(PE(18:3_18:2)) 7032799242 738.507 910 15.160 731136488758096191 731118072978385966 12252 +1 1 0.061 0.061 -297.874 1.000 0.915 21.874 C24H37NO3 [M + K]+ C24H37KNO3+ DBIBSAKQUCNMSW InChI=1S/C24H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)25(22(2)26)23(3)27/h22-23,26-27H,4-15H2,1-3H3 N,N-bis(1-hydroxyethyl)icosa-2,4,6-triynamide CCCCCCCCCCCCCC#CC#CC#CC(=O)N(C(C)O)C(C)O 7.600 139696036 PUBCHEM:(139696036) 2 426.241 910 15.161 731136483875926244 731118073020329010 12253 +1 1 0.519 0.519 -258.804 1.000 0.521 100.680 C37H55NO8 [M + H]+ C37H56NO8+ OLAXMUYJTCNGPO InChI=1S/C37H55NO8/c1-21(2)14-25(6)34(43-8)26(7)32(38-42)19-30-18-29-17-28(45-30)13-12-23(4)15-22(3)10-9-11-27-20-44-35-33(39)24(5)16-31(36(40)46-29)37(27,35)41/h9-12,14,16,21-22,26,28-31,33-35,39,41-42H,13,15,17-20H2,1-8H3 (1R,4S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-6-[(E,2E,3S,4S)-2-hydroxyimino-4-methoxy-3,5,7-trimethyloct-5-enyl]-11,13,22-trimethyl-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraen-2-one CC1CC(=CCC2CC(CC(O2)CC(=NO)C(C)C(C(=CC(C)C)C)OC)OC(=O)C3C=C(C(C4C3(C(=CC=C1)CO4)O)O)C)C 4.200 142845153 PUBCHEM:(142845153) 2 642.401 910 15.162 731136424606215864 731118073213267010 12258 +1 1 0.164 0.164 -289.926 1.000 0.074 134.830 C35H51NO8 [M + H]+ C35H52NO8+ PFRGIWGRPZTFMZ InChI=1S/C35H51NO8/c1-20(2)23(5)31-24(6)29(36-40-7)18-34(44-31)17-27-16-26(43-34)14-13-21(3)11-9-8-10-12-25-19-41-32-30(37)22(4)15-28(33(38)42-27)35(25,32)39/h8,10,12-13,15,24,26-28,30-33,37-39H,9,11,14,16-19H2,1-7H3 (4S,4'Z,5'S,6R,6'S,8R,10E,14E,16E,20R,21R,24S)-4'-methoxyimino-5',11,22-trimethyl-6'-(3-methylbut-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21,24-triol CC1C(OC2(CC3CC(O2)CC=C(CCC=CC=C4COC5C4(C(C=C(C5O)C)C(O3)O)O)C)CC1=NOC)C(=C(C)C)C 3.400 163864716 PUBCHEM:(163864716) 2 614.369 910 15.162 731136444701126491 731118073175518270 12257 +1 1 0.042 0.042 -302.686 1.000 0.880 173.787 C35H48O8 [M + H]+ C35H49O8+ ILBPOEJQXHIWAN InChI=1S/C35H48O8/c1-8-10-11-12-13-14-15-16-25(37)43-35-29(33(35,6)7)27-26(22(5)31(35)42-32(40)20(3)9-2)24-17-21(4)30(39)34(24,41)18-23(19-36)28(27)38/h10-11,13-14,17-18,20,22,24,26-27,29,31,36,41H,8-9,12,15-16,19H2,1-7H3 CCC=CCC=CCCC(=O)OC12C(C1(C)C)C3C(C(C2OC(=O)C(C)CC)C)C4C=C(C(=O)C4(C=C(C3=O)CO)O)C 5.080 TeroMol:(TKC209746) 8388608 597.343 910 15.162 731136496240734574 731118073133575226 12256 +1 1 0.391 0.391 -281.234 1.000 1.000 56.836 C25H35NO3 [M + Na]+ C25H35NNaO3+ SQDJTVLQQBARPU InChI=1S/C25H35NO3/c1-15-9-8-10-20-24(15,5)12-11-16(2)25(20,6)14-17-21(27)19(28-7)13-18-22(17)29-23(3,4)26-18/h13,16,20H,1,8-12,14H2,2-7H3 CC1CCC2(C(C1(C)CC3=C4C(=NC(O4)(C)C)C=C(C3=O)OC)CCCC2=C)C 5.800 152808888;122177443;132561219 COCONUT:(CNP0434129);SUPERNATURAL:(SN0352375);PUBCHEM:(152808888 122177443 132561219);PUBMED:(null) 3145794 420.252 910 15.163 731136433535889165 731118073292958790 12259 +1 1 0.073 0.073 -432.797 1.000 1.000 141.300 C34H50N2O2 [M + H]+ C34H51N2O2+ YGWGLTKJAUDPSS InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1 CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C 0.000 SUPERNATURAL:(SN0450068) 1048576 519.395 910 15.165 731136408462339621 731118073334901834 12261 +1 1 0.962 0.962 -36.955 1.000 1.000 168.554 C25H35NO3 [M + H]+ C25H36NO3+ JFGPNOXTEWMCEU InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2 13-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)trideca-2,12-dien-1-one C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.900 71665600;78144598 COCONUT:(CNP0130428);SUPERNATURAL:(SN0163876);PUBCHEM:(71665600 78144598);PUBMED:(null) 3145794 398.270 910 15.165 731136412061052491 731118073376844878 12262 +1 1 0.127 0.127 -319.753 1.000 1.000 143.828 C28H35NO3 [M + H]+ C28H36NO3+ LQBHPDDJEMOJQA InChI=1S/C28H35NO3/c1-20(12-17-26-22(3)11-8-18-28(26,5)6)9-7-10-21(2)19-27(31)32-25-15-13-24(14-16-25)29-23(4)30/h7,9-10,12-17,19H,8,11,18H2,1-6H3,(H,29,30) (4-Acetamidophenyl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OC2=CC=C(C=C2)NC(=O)C)C)C 6.721 6505275;6438977;10094521;128441 PUBCHEMANNOTATIONBIO:(null);MESH:(6438977 6505275);PUBCHEM:(6505275 6438977 10094521 128441);PUBMED:(null) 16777286 434.270 910 15.167 731136490154799425 731118073422982226 12263 +1 1 0.044 0.087 -233.247 1.000 1.000 49.775 C25H32O8 [M + Na]+ C25H32NaO8+ KPKGKOASFCAMGD InChI=1S/C25H32O8/c1-10(2)18(26)16-22(30)14(20(28)12(5)24(16)32-7)9-15-21(29)13(6)25(33-8)17(23(15)31)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3 Alpha-Kosin CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)O)O 5.600 160529 COCONUT:(CNP0194827);CHEBI:(10285);SUPERNATURAL:(SN0191852);KEGG:(C10704);MESH:(160529);PUBCHEM:(160529);DSSTox:(DTXSID70205348);LOTUS:(Q27108611);PUBMED:(null);KNAPSACK:(KPKGKOASFCAMGD-UHFFFAOYSA-N) 137710535030 483.200 910 15.168 731136423549251245 731118073464925270 12264 +1 1 0.840 0.937 -31.159 1.000 1.000 215.258 C20H35NO [M + H]+ C20H36NO+ QJFBVQUFPMOHQK InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4,10-trienamide CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 6.700 91697623;71665601;78144599 COCONUT:(CNP0203398);SUPERNATURAL:(SN0306930);PUBCHEM:(91697623 71665601 78144599);PUBMED:(null) 3145794 306.280 910 15.168 731136421867335319 731118073519451226 12265 +1 1 0.909 0.909 -202.716 1.000 1.000 95.547 C25H37NO3 [M + H]+ C25H38NO3+ KESXSTIZZYHNCT InChI=1S/C25H37NO3/c1-21(2)19-26-25(27)15-13-11-9-7-5-3-4-6-8-10-12-14-22-16-17-23-24(18-22)29-20-28-23/h11-14,16-18,21H,3-10,15,19-20H2,1-2H3,(H,26,27) (3E,13E)-14-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)tetradeca-3,13-dienamide CC(C)CNC(=O)CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.400 10905431 PUBCHEM:(10905431) 2 400.285 910 15.170 731136405325000210 731118073599143006 12266 +1 1 0.064 0.064 -213.796 1.000 1.000 104.973 C28H35NO3 [M + H]+ C28H36NO3+ YICUBGNMGMOZPO InChI=1S/C28H35NO3/c1-6-15-29-18-24(16-22-7-11-26(12-8-22)31-20(2)3)28(30)25(19-29)17-23-9-13-27(14-10-23)32-21(4)5/h7-14,16-17,20-21H,6,15,18-19H2,1-5H3 (3E,5E)-3,5-bis[(4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one CCCN1CC(=CC2=CC=C(C=C2)OC(C)C)C(=O)C(=CC3=CC=C(C=C3)OC(C)C)C1 6.100 49965886 PUBCHEM:(49965886) 2 434.268 910 15.175 731136443241508665 731118073674640486 12269 +1 1 0.158 0.158 -489.222 0.997 0.949 35.247 C46H65N3O3 [M + H]+ C46H66N3O3+ NTECZWWAUWPMAZ InChI=1S/C46H65N3O3/c1-3-5-7-9-11-13-15-17-19-25-31-50-40-33-39(34-41(35-40)51-32-26-20-18-16-14-12-10-8-6-4-2)38-52-42-36-45(43-27-21-23-29-47-43)49-46(37-42)44-28-22-24-30-48-44/h21-24,27-30,33-37H,3-20,25-26,31-32,38H2,1-2H3 4'-[3,5-Bis(dodecyloxy)benzyloxy]-2,2':6',2''-terpyridine CCCCCCCCCCCCOC1=CC(=CC(=C1)COC2=CC(=NC(=C2)C3=CC=CC=N3)C4=CC=CC=N4)OCCCCCCCCCCCC 14.700 101776542 PUBCHEM:(101776542) 2 708.512 911 15.180 731136440892698403 731118073754332266 12270 +1 1 0.586 0.586 -110.936 1.000 1.000 107.859 C27H47NO [M + H]+ C27H48NO+ KEOSFRGJNIFSQR InChI=1S/C27H47NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)28-4-2/h3-14,19-26H2,1-2H3,(H,28,29) N-ethylpentacosa-10,12-diynamide CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCC 10.200 19877924 PUBCHEM:(19877924) 2 402.374 911 15.183 731136410215558717 731118073792081006 12272 +1 1 0.935 0.935 -21.636 1.000 1.000 141.206 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 911 15.185 731136456080273427 731118073875967094 12274 +1 1 0.043 0.043 -232.159 1.000 1.000 105.267 C30H42N2O2 [M + H]+ C30H43N2O2+ VPTSIIUYFVWVTM InChI=1S/C30H42N2O2/c1-22-18-24(8-10-28(22)33-26-12-16-31(3)20-26)30(14-6-5-7-15-30)25-9-11-29(23(2)19-25)34-27-13-17-32(4)21-27/h8-11,18-19,26-27H,5-7,12-17,20-21H2,1-4H3 1-Methyl-3-[2-methyl-4-[1-[3-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]cyclohexyl]phenoxy]pyrrolidine CC1=C(C=CC(=C1)C2(CCCCC2)C3=CC(=C(C=C3)OC4CCN(C4)C)C)OC5CCN(C5)C 7.300 10226639 PUBCHEM:(10226639) 2 463.332 911 15.185 731136449470050230 731118073913715834 12275 +1 1 0.019 0.019 -508.078 0.999 1.000 25.269 C26H51N5O2 [M + H]+ C26H52N5O2+ MBPMCCICMQJUCL InChI=1S/C26H51N5O2/c1-4-5-6-7-8-9-10-11-13-17-25(33)31(20-15-12-14-18-30-26(27)28)21-16-19-29-24(32)22-23(2)3/h22H,4-21H2,1-3H3,(H,29,32)(H4,27,28,30) N-(5-carbamimidamidopentyl)-N-[3-(3-methylbut-2-enamido)propyl]dodecanamide CCCCCCCCCCCC(=O)N(CCCCCN=C(N)N)CCCNC(=O)C=C(C)C 5.500 23424567 COCONUT:(CNP0241188);SUPERNATURAL:(SN0221236);PUBCHEM:(23424567);LOTUS:(Q105160890) 271581186 466.411 911 15.186 731136422865579676 731118073951464574 12276 +1 1 0.998 0.998 -49.613 1.000 1.000 170.634 C27H39NO3 [M + H]+ C27H40NO3+ KXZKYCRWMZGOMF InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29) Brachystamide D CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 8.400 5315491;6324843;78384608 COCONUT:(CNP0158107);SUPERNATURAL:(SN0198464);PUBCHEM:(5315491 6324843 78384608);LOTUS:(Q105147609 Q105147610) 271581186 426.301 911 15.187 731136449042231192 731118073993407618 12277 +1 1 0.089 0.131 -68.149 1.000 0.998 242.912 C40H54O2 [M + H]+ C40H55O2+ HNYJHQMUSVNWPV InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3 Diatoxanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C 10.700 162943841;162943842;6440986;11124618;78410114;12312961;90471431 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC177134 TKC177133 TKC177135 TKC071178 TKC046697);LIPIDMAPS:(LMPR01070054);SUPERNATURAL:(SN0130759);MESH:(6440986);PUBCHEM:(162943841 162943842 6440986 11124618 78410114 12312961 90471431);COCONUT:(CNP0214183);METACYC:(CPD-20693);CHEBI:(181837);KEGG:(C19920);DSSTox:(DTXSID001015589);LOTUS:(Q105031124 Q5272140);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(HNYJHQMUSVNWPV-UHFFFAOYSA-N) 139916740982 567.420 911 15.188 731136469309108309 731118074056322182 12278 +1 1 0.064 0.064 -759.359 0.950 0.865 47.479 C41H54N2O7 [M + H]+ C41H55N2O7+ JQYUBIGQWRVGCL InChI=1S/C41H54N2O7/c42-27-49-36-20-29(12-15-34(36)46)11-14-32(44)24-33(45)21-30(13-10-28-8-2-1-3-9-28)31-22-35(47)39(48)37(23-31)50-38-25-41(18-6-7-19-41)43-26-40(38)16-4-5-17-40/h1-3,8-9,12,15,20,22-23,30,33,38,43,45-48H,4-7,10-11,13-14,16-19,21,24-27,42H2 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3-{6-azadispiro[4.2.4⁸.2⁵]tetradecan-13-yloxy}-4,5-dihydroxyphenyl)-5-hydroxy-9-phenylnonan-3-one C1CCC2(C1)CC(C3(CCCC3)CN2)OC4=CC(=CC(=C4O)O)C(CCC5=CC=CC=C5)CC(CC(=O)CCC6=CC(=C(C=C6)O)OCN)O 6.300 163097977;163097978;163097979 COCONUT:(CNP0419085);SUPERNATURAL:(SN0172871);PUBCHEM:(163097977 163097978 163097979) 3145730 687.401 911 15.190 731136426548178650 731118074098265226 12279 +1 1 -Infinity -Infinity -461.739 1.000 1.000 256.169 C27H53N9O5 [M + H]+ C27H54N9O5+ APYIFNRNYTUMBR InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33) 1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]-N-[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N -0.552 126808 MESH:(126808);PUBCHEM:(126808);DSSTox:(DTXSID20932192);PUBMED:(null) 137438953542 584.423 911 15.191 731136463189618729 731118074161179790 12280 +1 1 0.582 0.582 -112.013 1.000 1.000 228.045 C23H37NO [M + H]+ C23H38NO+ GLGAUBPACOBAMV InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-22-20-21-22/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,24,25) N-(2,2,3,3-tetradeuteriocyclopropyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1CC1 6.600 4162729;124933455;5311007;6025184;6380021;92308668;131847009;71313482 PUBCHEMANNOTATIONBIO:(null);MESH:(5311007);PUBCHEM:(4162729 124933455 5311007 6025184 6380021 92308668 131847009 71313482);DSSTox:(DTXSID30400110);PUBMED:(null) 137455730758 344.295 911 15.192 731136425969364687 731118074207317138 12281 +1 1 0.029 0.029 -444.976 1.000 1.000 183.108 C38H58O3 [M + Na]+ C38H58NaO3+ ATQQULXELMEJIX InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3 3-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-5-methoxy-2-methylbenzene-1,4-diol CC1=C(C(=C(C=C1O)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 12.800 53481382;25200719;25244096 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0001735);HMDB:(HMDB0012147 HMDB0304230);MiMeDB:(MMDBc0031774);METACYC:(2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ);CHEBI:(61473);SUPERNATURAL:(SN0015114);FooDB:(FDB030601);PUBCHEM:(53481382 25200719 25244096);PUBCHEMANNOTATIONDRUG:(null) 1664092202 585.426 912 15.192 731136503681429948 731118074253454486 12282 +1 1 0.311 0.311 -136.497 1.000 1.000 285.565 C21H36O3 [M + H]+ C21H37O3+ AVADUGBYWLGYJT InChI=1S/C21H36O3/c1-2-3-14-17-20(22)18-15-12-10-8-6-4-5-7-9-11-13-16-19-21(23)24/h4,6,10,12,15,18,20,22H,2-3,5,7-9,11,13-14,16-17,19H2,1H3,(H,23,24) 9,12,14-Heneicosatrienoic acid, 16-hydroxy-, [S-(E,Z,Z)]- CCCCCC(C=CC=CCC=CCCCCCCCC(=O)O)O 6.300 6438617;131872054 MESH:(6438617);PUBCHEM:(6438617 131872054);DSSTox:(DTXSID401196917);PUBMED:(null) 137438953542 337.274 912 15.195 731136480361099444 731118074299591834 12283 +1 1 -Infinity -Infinity -448.079 1.000 1.000 102.814 C26H49N2O2 [M + H]+ C26H50N2O2+ WCFZYNFKKKQOJM InChI=1S/C26H49N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(29)22-24-25(2,3)28(30)26(4,5)27-24/h22,27H,6-21H2,1-5H3 CCCCCCCCCCCCCCCCCC(=O)C=C1C(N(C(N1)(C)C)[O])(C)C 9.000 134879582 PUBCHEM:(134879582) 2 422.385 912 15.196 731136446273990507 731118074349923486 12284 +1 1 0.689 0.689 -33.159 1.000 1.000 255.326 C30H38O [M + H]+ C30H39O+ JVRGDLGGLNQQDB InChI=1S/C30H38O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h10-11,13-18,20-21,23H,12,19,22H2,1-7H3 2,6,11,15-Tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,10,12,14,16-heptaen-8-ynal CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC#CC=C(C)C=CC=C(C)C=O)C)C 8.057 6504639;6437719;112044 NORMAN:(NS00052271);TeroMol:(TKC099541 TKC099468);PUBCHEM:(6504639 6437719 112044);DSSTox:(DTXSID901106868) 137447604226 415.300 912 15.198 731136470655479905 731118074408643746 12285 +1 1 0.504 0.504 -123.326 1.000 1.000 214.455 C21H33NO [M + H]+ C21H34NO+ KUSAOVKRQHPSCM InChI=1S/C21H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3 1-Isocyanatoicosa-5,8,11,14-tetraene CCCCCC=CCC=CCC=CCC=CCCCCN=C=O 7.900 85798181;88036561;88036563 PUBCHEM:(85798181 88036561 88036563) 2 316.264 912 15.199 731136432533450503 731118074496724138 12287 +1 1 0.158 0.158 -329.570 0.949 0.729 58.738 C36H71N5O8 [M + H]+ C36H72N5O8+ HSXHENBXKMOVSY InChI=1S/C36H71N5O8/c1-6-9-11-17-30(4)34(43)38-20-14-13-19-32(41-35(44)31(5)18-12-10-7-2)36(45)39-29-33(42)37-21-15-23-46-25-27-48-28-26-47-24-16-22-40-49-8-3/h30-32,40H,6-29H2,1-5H3,(H,37,42)(H,38,43)(H,39,45)(H,41,44) (2S)-N-[(5S)-6-[[2-[3-[2-[2-[3-(ethoxyamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-5-[[(2S)-2-methylheptanoyl]amino]-6-oxohexyl]-2-methylheptanamide CCCCCC(C)C(=O)NCCCCC(C(=O)NCC(=O)NCCCOCCOCCOCCCNOCC)NC(=O)C(C)CCCCC 5.000 58669234 PUBCHEM:(58669234) 2 702.537 912 15.201 731136446693420914 731118074538667182 12288 +1 1 0.038 0.038 -411.642 1.000 1.000 77.940 C33H48N2O5 [M + Na]+ C33H48N2NaO5+ PHLJXAGVBMDBNR InChI=1S/C33H48N2O5/c1-19-21-9-10-24-31(5,22(21)17-23(36)26(19)37)14-16-33(7)25-18-30(4,35-28(39)34-20(2)27(38)40-8)13-11-29(25,3)12-15-32(24,33)6/h9-10,17,19-20,25,36-37H,11-16,18H2,1-8H3,(H2,34,35,39) methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate CC1C2=CC=C3C(C2=CC(=C1O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)NC(=O)NC(C)C(=O)OC)C)C)C)C 5.900 166449406 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(166449406) 16777218 575.346 912 15.201 731136443400892230 731118074618358966 12290 +1 1 0.214 0.214 -532.255 1.000 1.000 161.438 C27H35NO3 [M + H]+ C27H36NO3+ FFBLFSFSCNGUGS InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31) Heronamide F CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 5.100 162853626;162853627;162853628;162853629;162853630;76310274;132837455 COCONUT:(CNP0116306);SUPERNATURAL:(SN0083984);MESH:(76310274 132837455);PUBCHEM:(162853626 162853627 162853628 162853629 162853630 76310274 132837455);LOTUS:(Q77376763 Q103818950);PUBMED:(null) 271581254 422.270 912 15.201 731136518910947939 731118074580610226 12289 +1 1 0.401 0.401 -167.071 1.000 1.000 95.422 C24H45NO2 [M + H]+ C24H46NO2+ OQONQUAYXRQQLX InChI=1S/C24H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,26H,2-5,8,11-23H2,1H3,(H,25,27) (13Z,16Z)-N-(2-hydroxyethyl)docosa-13,16-dienamide CCCCCC=CCC=CCCCCCCCCCCCC(=O)NCCO 7.800 155521217 PUBCHEM:(155521217);PUBMED:(null) 66 380.353 912 15.201 731136427248627430 731118074660302010 12291 +1 1 0.016 0.016 -141.647 0.953 0.743 32.530 C10H25NO3Si [M + H]+ C10H26NO3Si+ DTPZJXALAREFEY InChI=1S/C10H25NO3Si/c1-5-12-15(13-6-2,14-7-3)10-8-9-11-4/h11H,5-10H2,1-4H3 1-Propanamine, N-methyl-3-(triethoxysilyl)- CCO[Si](CCCNC)(OCC)OCC 2.362 80142 NORMAN:(NS00044931);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(80142);DSSTox:(DTXSID0064090) 137506324482 236.168 912 15.202 731136449092562850 731118074702245054 12292 +1 1 0.044 0.044 -475.050 1.000 1.000 60.985 C33H48N2O5 [M + H]+ C33H49N2O5+ PHLJXAGVBMDBNR InChI=1S/C33H48N2O5/c1-19-21-9-10-24-31(5,22(21)17-23(36)26(19)37)14-16-33(7)25-18-30(4,35-28(39)34-20(2)27(38)40-8)13-11-29(25,3)12-15-32(24,33)6/h9-10,17,19-20,25,36-37H,11-16,18H2,1-8H3,(H2,34,35,39) methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate CC1C2=CC=C3C(C2=CC(=C1O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)NC(=O)NC(C)C(=O)OC)C)C)C)C 5.900 166449406 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(166449406) 16777218 553.365 912 15.203 731136431891721980 731118074744188098 12293 +1 1 0.108 0.108 -384.193 0.998 1.000 154.360 C31H35NO4 [M + H]+ C31H36NO4+ ZSAOVBJCABHNFR InChI=1S/C31H35NO4/c1-3-5-7-23-31-12-10-20(21(27(31)30(34)35-23)14-17-11-13-32-16-17)22-15-19-9-8-18(6-4-2)28-24(19)25(26(22)31)29(33)36-28/h7,11,16,19-20,22,26H,3-6,8-10,12-15H2,1-2H3 CCCC=C1C23CCC(C4C2C5=C6C(C4)CCC(=C6OC5=O)CCC)C(=C3C(=O)O1)CC7=CCN=C7 4.400 163182585;163182586 COCONUT:(CNP0478303);SUPERNATURAL:(SN0478757);PUBCHEM:(163182585 163182586) 3145730 486.266 912 15.203 731136448572469132 731118074802908358 12294 +1 1 0.031 0.067 -240.813 1.000 1.000 128.876 C25H45NO2 [M + H]+ C25H46NO2+ LQHZOOCHTRJKNA InChI=1S/C25H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h21H,3-20,23H2,1-2H3 Type III cyanolipid 20:0 ester CCCCCCCCCCCCCCCCCCCC(=O)OCC(=CC#N)C 10.200 131841365 LIPIDMAPS:(LMFA07030019);PUBCHEM:(131841365) 2147483650 392.353 912 15.207 731136452011798497 731118074844851402 12295 +1 1 0.284 0.284 -127.118 1.000 1.000 198.705 C37H66O5 [M + H]+ C37H67O5+ UHPKYXAUVQOHQL InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38H,3-4,6,8-10,12,14-16,19-34H2,1-2H3 Diglyceride CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC 12.800 9543700;134770300;14275388;102241525;85034048;162849770 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0111780);HMDB:(HMDB0007105);CHEBI:(88449);LIPIDMAPS:(LMGL02010032);SUPERNATURAL:(SN0370684);PUBCHEM:(9543700 134770300 14275388 102241525 85034048 162849770);PUBCHEMANNOTATIONDRUG:(null) 2200961066 591.499 912 15.207 731136546828235642 731118074911960270 12296 +1 1 0.948 0.948 -27.052 1.000 0.999 157.939 C24H32O7 [M + H]+ C24H33O7+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 433.223 913 15.209 731136455631482887 731118074958097618 12297 +1 1 0.419 0.419 -150.799 1.000 1.000 55.663 C21H39NO2S [M + Na]+ C21H39NNaO2S+ ATVUFCKWTQZBLE InChI=1S/C21H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)21(24)22-19-23/h20,25H,2-18H2,1H3 2-Sulfanylicosanoyl isocyanate CCCCCCCCCCCCCCCCCCC(C(=O)N=C=O)S 10.700 153773057 PUBCHEM:(153773057) 2 392.260 913 15.210 731136446894747510 731118074995846358 12298 +1 1 0.857 0.857 -105.260 1.000 1.000 81.779 C24H31NO3 [M + H]+ C24H32NO3+ CLVADUMCAXEPEK InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2 13-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)trideca-2,4,12-trien-1-one C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3 6.200 14162525;162899171 COCONUT:(CNP0166992);SUPERNATURAL:(SN0049269);PUBCHEM:(14162525 162899171);LOTUS:(Q104963985 Q104963987) 271581186 382.238 913 15.210 731136464796037172 731118075033595098 12299 +1 1 0.058 0.058 -378.014 0.618 0.000 121.132 C35H65N3O4 [M + H]+ C35H66N3O4+ KJRHURPWIFYGSE InChI=1S/C35H65N3O4/c1-36-35(42)32(26-27-33(40)37-28-29-39)38-34(41)30-31-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-31/h29,31-32H,2-28,30H2,1H3,(H,36,42)(H,37,40)(H,38,41) (2S)-2-[(2-cyclopentacosylacetyl)amino]-N-methyl-N'-(2-oxoethyl)pentanediamide CNC(=O)C(CCC(=O)NCC=O)NC(=O)CC1CCCCCCCCCCCCCCCCCCCCCCCC1 11.000 130355302 PUBCHEM:(130355302) 2 592.502 913 15.212 731136500456010146 731118075071343838 12300 +1 1 0.010 0.010 -242.505 1.000 1.000 103.560 C20H39NO3Si [M + H]+ C20H40NO3Si+ PYBABMDSUNKSFU InChI=1S/C20H40NO3Si/c1-8-14-21(15-9-2,16-10-3)20(7)25(22-17-11-4,23-18-12-5)24-19-13-6/h8-10,20H,1-3,11-19H2,4-7H3/q+1 Tris(prop-2-enyl)-(1-tripropoxysilylethyl)azanium CCCO[Si](C(C)[N+](CC=C)(CC=C)CC=C)(OCCC)OCCC 4.869 140177482 PUBCHEM:(140177482) 2 370.278 913 15.214 731136518403437133 731118075109092578 12301 +1 1 0.557 0.557 -77.373 1.000 1.000 176.047 C23H35NO [M + H]+ C23H36NO+ VPLAVHOOGNSQTN InChI=1S/C23H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h8-11,17,20H,2-5,12-16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,8,10-trien-12-yn-1-one CCCCCC#CC=CC=CCCCCC=CC(=O)N1CCCCC1 6.800 162914004 COCONUT:(CNP0183069);SUPERNATURAL:(SN0396579);PUBCHEM:(162914004);LOTUS:(Q105290846 Q105290845) 271581186 342.279 913 15.217 731136449289695151 731118075188784362 12303 +1 1 0.094 0.094 -574.504 1.000 0.951 234.557 C35H56N2O6 [M + H]+ C35H57N2O6+ UEBMLYZEQXVMQL InChI=1S/C35H56N2O6/c1-20(28(42)36-19-26(39)40)37-29(43)35-15-13-30(2,3)17-22(35)21-9-10-25-32(6)18-23(38)27(41)31(4,5)24(32)11-12-34(25,8)33(21,7)14-16-35/h9,20,22-25,27,38,41H,10-19H2,1-8H3,(H,36,42)(H,37,43)(H,39,40) 2-[(2-{[(10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)(hydroxy)methylidene]amino}-1-hydroxypropylidene)amino]acetic acid CC(C(=O)NCC(=O)O)NC(=O)C12CCC(CC1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)(C)C 5.600 75073692;44570740 COCONUT:(CNP0242873);TeroMol:(TKC181403 TKC089399);SUPERNATURAL:(SN0367941);PUBCHEM:(75073692 44570740);PUBMED:(null) 11534402 601.421 913 15.220 731136487663382809 731118075239116014 12304 +1 1 -Infinity -Infinity -300.989 1.000 1.000 48.920 C17H34FNO2 [M + Na]+ C17H34FNNaO2+ NCLCVYVOGIFOJG InChI=1S/C17H34FNO2/c1-5-7-8-10-15(18)12-13-16(6-2)19(3,4)14-9-11-17(20)21/h15-16H,5-14H2,1-4H3/p+1 4-[6-Fluoroundecan-3-yl(dimethyl)azaniumyl]butanoate CCCCCC(CCC(CC)[N+](C)(C)CCCC(=O)O)F 4.600 20980618;20980619 PUBCHEM:(20980618 20980619) 2 326.246 913 15.220 731136449881092034 731118075276864754 12305 +1 1 0.268 0.268 -87.300 1.000 1.000 246.177 C40H56O5 [M + H]+ C40H57O5+ OWWSPDNLRSCPIS InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3 Vaucheriaxanthin CC(=CC=CC=C(C)C=CC=C(CO)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C 7.500 163026410;163026411;163026412;102060377 COCONUT:(CNP0304117);TeroMol:(TKC047173 TKC190522);LIPIDMAPS:(LMPR01070740);SUPERNATURAL:(SN0277351);PUBCHEM:(163026410 163026411 163026412 102060377);KNAPSACK:(OWWSPDNLRSCPIS-UHFFFAOYSA-N) 2159018002 617.420 913 15.221 731136459041452062 731118075327196406 12306 +1 1 1.000 1.000 -317.082 1.000 0.997 23.317 C35H70NO9P [M + H]+ C35H71NO9P+ SPJGRQXWAJFBBQ InChI=1S/C35H70NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-42-31-33(32-44-46(40,41)43-30-28-36(2,3)4)45-35(39)27-24-21-19-20-23-26-34(37)38/h33H,5-32H2,1-4H3,(H-,37,38,40,41)/p+1 Oagpc CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O 9.400 164033;164034 MESH:(164033);PUBCHEM:(164033 164034);DSSTox:(DTXSID30922403);PUBMED 137438953542 680.486 913 15.224 731136450220830664 731118075486579970 12309 +1 1 0.038 0.038 -539.705 1.000 1.000 133.467 C31H43NO5 [M + H]+ C31H44NO5+ XVQXTSLXSFMQCE InChI=1S/C31H43NO5/c1-18-6-4-7-29-31(13-5-15-32-29)14-12-21(28-16-19(2)30(34)37-28)20(3)22(31)17-23(33)25-9-11-27(36-25)26-10-8-24(18)35-26/h6,16,22-28,33H,4-5,7-15,17H2,1-3H3 CC1=CCCC2=NCCCC23CCC(=C(C3CC(C4CCC(O4)C5CCC1O5)O)C)C6C=C(C(=O)O6)C 2.600 163115533;163115532 COCONUT:(CNP0435948);SUPERNATURAL:(SN0441334);PUBCHEM:(163115533 163115532) 3145730 510.322 913 15.224 731136476053549202 731118075411082494 12308 +1 1 0.436 0.436 -135.880 1.000 1.000 129.249 C23H41NO2 [M + H]+ C23H42NO2+ GRPWUOMZDOTPOW InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26) (9Z,12Z,15Z)-N-(2-hydroxyethyl)henicosa-9,12,15-trienamide CCCCCC=CCC=CCC=CCCCCCCCC(=O)NCCO 6.600 44333872 PUBCHEM:(44333872);PUBMED:(null) 66 364.321 913 15.224 731136478700155038 731118075599826182 12310 +1 1 0.238 0.238 -152.833 1.000 1.000 78.872 C40H56O5 [M + Na]+ C40H56NaO5+ OWWSPDNLRSCPIS InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3 Vaucheriaxanthin CC(=CC=CC=C(C)C=CC=C(CO)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C 7.500 163026410;163026411;163026412;102060377 COCONUT:(CNP0304117);TeroMol:(TKC047173 TKC190522);LIPIDMAPS:(LMPR01070740);SUPERNATURAL:(SN0277351);PUBCHEM:(163026410 163026411 163026412 102060377);KNAPSACK:(OWWSPDNLRSCPIS-UHFFFAOYSA-N) 2159018002 639.403 914 15.226 731136540914266939 731118075650157834 12312 +1 1 0.739 0.739 -94.892 1.000 1.000 199.719 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 914 15.227 731136541883151181 731118075704683790 12313 +1 1 0.025 0.025 -317.845 1.000 1.000 213.185 C21H38N2O2 [M + H]+ C21H39N2O2+ NPSQOIASPSALLK InChI=1S/C21H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-22-18-19(23-20)21(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25) 2-Heptadecyl-1H-imidazole-4-carboxylic acid CCCCCCCCCCCCCCCCCC1=NC=C(N1)C(=O)O 8.700 3019801 NORMAN:(NS00038472);PUBCHEM:(3019801);DSSTox:(DTXSID70233186) 137439215618 351.301 914 15.229 731136451823054811 731118075788569874 12314 +1 1 0.129 0.129 -465.614 1.000 1.000 114.253 C28H37NO3 [M + H]+ C28H38NO3+ LUFOQBNRKIKXAQ InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3 CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC 8.300 5705757;2753470 COCONUT:(CNP0455674);PUBCHEM:(5705757 2753470) 2097154 436.285 914 15.233 731136470965858412 731118075872455962 12317 +1 1 -Infinity -Infinity -359.890 1.000 0.985 40.921 C34H67N5O7 [M + H]+ C34H68N5O7+ XJOZHZJALNIHMS InChI=1S/C34H67N5O7/c1-32(2,3)12-14-36-15-17-37(26-29(40)35-13-11-23-44-25-24-43-10)19-20-39(28-31(42)46-34(7,8)9)22-21-38(18-16-36)27-30(41)45-33(4,5)6/h11-28H2,1-10H3,(H,35,40) Tert-butyl 2-[4-(3,3-dimethylbutyl)-7-[2-[3-(2-methoxyethoxy)propylamino]-2-oxoethyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate CC(C)(C)CCN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCCOCCOC 3.500 90858361 PUBCHEM:(90858361) 2 658.511 914 15.238 731136451642699735 731118076031839518 12318 +1 2 0.145 0.145 -454.394 0.083 0.388 59.838 C34H57NO10 [M + H]+ C34H58NO10+ FIKKAXKYMNJIBE InChI=1S/C34H57NO10/c1-10-28-22(6)32-34(7,45-32)12-11-26(38)18(2)13-23(16-24(37)14-19(3)36)31(21(5)27(39)17-29(40)43-28)44-33-30(41)25(35(8)9)15-20(4)42-33/h11-12,18,20-25,27-28,30-33,37,39,41H,10,13-17H2,1-9H3 9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-10-(2-hydroxy-4-oxopentyl)-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(CC(O3)C)N(C)C)O)CC(CC(=O)C)O)C)C)C 2.300 162967432;162967433 COCONUT:(CNP0238875);SUPERNATURAL:(SN0086591);PUBCHEM:(162967432 162967433) 3145730 640.406 914 15.239 731136587726894325 731118076107336994 12319 +1 2 0.018 0.023 -275.590 0.032 0.040 16.354 C21H36O8 [M + K]+ C21H36KO8+ QFJOFIBECLNLGU InChI=1S/C21H36O8/c1-10(2)11-7-14-20(3,8-12(11)23)6-5-15(24)21(14,4)29-19-18(27)17(26)16(25)13(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3 integrifoside a CC(=C)C1CC2C(CCC(C2(C)OC3C(C(C(C(O3)CO)O)O)O)O)(CC1O)C 0.400 163158828;163158829 COCONUT:(CNP0463341);SUPERNATURAL:(SN0303916);PUBCHEM:(163158828 163158829) 3145730 455.205 914 15.241 731136483867537627 731118076149280038 12321 +1 1 0.085 0.085 -485.417 1.000 1.000 102.644 C36H53NO7 [M + H]+ C36H54NO7+ DPIUYTPGQBRNHI InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41) 18-hydroxy-9-methoxy-3,6,19,24-tetramethyl-20-(3-methylbut-1-en-1-yl)-7-methylidene-21,26-dioxa-16-azabicyclo[13.10.3]octacosa-3,5,15(28),24-tetraene-17,22,27-trione CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C 5.500 163097402;85220076;119080539;119080541;152772169;10651394;10746321 COCONUT:(CNP0418528);SUPERNATURAL:(SN0071875);PUBCHEM:(163097402 85220076 119080539 119080541 152772169 10651394 10746321);LOTUS:(Q104986524 Q104986526) 271581186 612.390 915 15.242 731136472719077498 731118076224777514 12322 +1 1 0.390 0.390 -105.431 1.000 1.000 192.415 C22H35NO [M + H]+ C22H36NO+ BUFHXSXUDSRSHZ InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,9-trien-12-ynamide CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C 6.900 163000002 COCONUT:(CNP0273658);SUPERNATURAL:(SN0035586);PUBCHEM:(163000002);LOTUS:(Q104946063 Q104946062) 271581186 330.280 915 15.245 731136453597245416 731118076266720558 12324 +1 1 0.040 0.040 -764.076 1.000 0.371 244.456 C34H49NO7 [M + H]+ C34H50NO7+ ZHXRKIOMRQJQIB InChI=1S/C34H49NO7/c1-42-34-18-24-11-14-32(40)28(13-10-23(7-4-16-37)29(24)20-33(34)41)31(39)8-2-5-22(6-3-15-36)26-17-25-9-12-27(38)19-30(25)35-21-26/h18,20,22-23,25-26,28,30-31,35-37,39,41H,2-9,11-12,14-17,19,21H2,1H3 3-{1,8-dihydroxy-8-[2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-6,7,8,11-tetrahydro-5H-benzo[9]annulen-8-yl]octan-4-yl}-decahydroquinolin-7-one COC1=C(C=C2C(C#CC(C(=O)CCC2=C1)C(CCCC(CCCO)C3CC4CCC(=O)CC4NC3)O)CCCO)O 3.300 162831409;162831410;162831411 COCONUT:(CNP0093806);SUPERNATURAL:(SN0470847);PUBCHEM:(162831409 162831410 162831411) 3145730 584.359 915 15.246 731136465853001792 731118076308663602 12325 +1 1 0.069 0.069 -317.992 1.000 1.000 169.854 C35H48O8 [M + H]+ C35H49O8+ REVXXXFTKGOVOZ InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3 Aquimavitalin CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C 5.000 132517414 MESH:(132517414);PUBCHEM:(132517414);PUBMED:(null) 70 597.343 915 15.246 731136490419040589 731118076346412342 12326 +1 1 0.246 0.246 -260.381 1.000 0.497 140.192 C35H51NO8 [M + H]+ C35H52NO8+ PFRGIWGRPZTFMZ InChI=1S/C35H51NO8/c1-20(2)23(5)31-24(6)29(36-40-7)18-34(44-31)17-27-16-26(43-34)14-13-21(3)11-9-8-10-12-25-19-41-32-30(37)22(4)15-28(33(38)42-27)35(25,32)39/h8,10,12-13,15,24,26-28,30-33,37-39H,9,11,14,16-19H2,1-7H3 (4S,4'Z,5'S,6R,6'S,8R,10E,14E,16E,20R,21R,24S)-4'-methoxyimino-5',11,22-trimethyl-6'-(3-methylbut-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21,24-triol CC1C(OC2(CC3CC(O2)CC=C(CCC=CC=C4COC5C4(C(C=C(C5O)C)C(O3)O)O)C)CC1=NOC)C(=C(C)C)C 3.400 163864716 PUBCHEM:(163864716) 2 614.370 915 15.246 731136505233322444 731118076388355386 12327 +1 1 0.046 0.046 -354.488 1.000 0.999 75.533 C35H48O8 [M + Na]+ C35H48NaO8+ REVXXXFTKGOVOZ InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3 Aquimavitalin CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C 5.000 132517414 MESH:(132517414);PUBCHEM:(132517414);PUBMED:(null) 70 619.325 915 15.246 731136586254693598 731118076463852862 12328 +1 1 0.655 0.655 -260.603 1.000 0.998 112.828 C37H55NO8 [M + H]+ C37H56NO8+ OLAXMUYJTCNGPO InChI=1S/C37H55NO8/c1-21(2)14-25(6)34(43-8)26(7)32(38-42)19-30-18-29-17-28(45-30)13-12-23(4)15-22(3)10-9-11-27-20-44-35-33(39)24(5)16-31(36(40)46-29)37(27,35)41/h9-12,14,16,21-22,26,28-31,33-35,39,41-42H,13,15,17-20H2,1-8H3 (1R,4S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-6-[(E,2E,3S,4S)-2-hydroxyimino-4-methoxy-3,5,7-trimethyloct-5-enyl]-11,13,22-trimethyl-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraen-2-one CC1CC(=CCC2CC(CC(O2)CC(=NO)C(C)C(C(=CC(C)C)C)OC)OC(=O)C3C=C(C(C4C3(C(=CC=C1)CO4)O)O)C)C 4.200 142845153 PUBCHEM:(142845153) 2 642.401 915 15.246 731136561973867540 731118076501601602 12330 +1 1 0.249 0.249 -129.560 1.000 1.000 220.728 C21H33NO [M + H]+ C21H34NO+ KUSAOVKRQHPSCM InChI=1S/C21H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3 1-Isocyanatoicosa-5,8,11,14-tetraene CCCCCC=CCC=CCC=CCC=CCCCCN=C=O 7.900 85798181;88036561;88036563 PUBCHEM:(85798181 88036561 88036563) 2 316.264 915 15.249 731136589639496998 731118076539350342 12331 +1 2 0.008 0.008 -512.586 0.239 0.422 94.204 C35H41N5O5 [M + H]+ C35H42N5O5+ JZNXWXBGUAKVFJ InChI=1S/C35H41N5O5/c1-3-22(2)31(36)34(43)39-29(19-24-14-8-5-9-15-24)32(41)38-28(18-23-12-6-4-7-13-23)33(42)40-30(35(44)45)20-25-21-37-27-17-11-10-16-26(25)27/h4-17,21-22,28-31,37H,3,18-20,36H2,1-2H3,(H,38,41)(H,39,43)(H,40,42)(H,44,45) Ile-Phe-Phe-Trp CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N 4.295 18296876 CHEBI:(183167);PUBCHEM:(18296876) 34 612.318 915 15.249 731136484177916137 731118076581293386 12332 +1 1 0.937 0.937 -188.430 1.000 1.000 101.962 C25H37NO3 [M + H]+ C25H38NO3+ KESXSTIZZYHNCT InChI=1S/C25H37NO3/c1-21(2)19-26-25(27)15-13-11-9-7-5-3-4-6-8-10-12-14-22-16-17-23-24(18-22)29-20-28-23/h11-14,16-18,21H,3-10,15,19-20H2,1-2H3,(H,26,27) (3E,13E)-14-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)tetradeca-3,13-dienamide CC(C)CNC(=O)CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.400 10905431 PUBCHEM:(10905431) 2 400.285 915 15.250 731136518734787160 731118076619042126 12333 +1 1 0.232 0.232 -145.510 1.000 1.000 217.111 C24H43NO2 [M + H]+ C24H44NO2+ STURUZGXAXZMBB InChI=1S/C24H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,26H,2-5,8,11,14-23H2,1H3,(H,25,27) (10Z,13Z,16Z)-N-(2-hydroxyethyl)docosa-10,13,16-trienamide CCCCCC=CCC=CCC=CCCCCCCCCC(=O)NCCO 7.100 89248493 PUBCHEM:(89248493) 2 378.337 915 15.251 731136487445278992 731118076694539602 12334 +1 1 0.131 0.131 -286.606 1.000 0.003 41.100 C36H66N2O2 [M + H]+ C36H67N2O2+ NXSSFWYJTZZSHN InChI=1S/C36H66N2O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(39)37-32-33-30-31-34(33)38-36(40)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26-29,33-34H,3-25,30-32H2,1-2H3,(H,37,39)(H,38,40) N-[[2-(pentadec-2-enoylamino)cyclobutyl]methyl]hexadec-2-enamide CCCCCCCCCCCCCC=CC(=O)NCC1CCC1NC(=O)C=CCCCCCCCCCCCC 13.600 123617252 PUBCHEM:(123617252) 2 559.519 915 15.254 731136484245025012 731118076770037078 12335 +1 1 0.058 0.058 -511.058 1.000 1.000 64.731 C34H50N2O2 [M + H]+ C34H51N2O2+ YGWGLTKJAUDPSS InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1 CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C 0.000 SUPERNATURAL:(SN0450068) 1048576 519.395 915 15.256 731136486149239045 731118076811980122 12337 +1 1 0.178 0.178 -237.975 1.000 1.000 22.012 C34H66N2O2 [M + H]+ C34H67N2O2+ YWBKZXIRMRFEJL InChI=1S/C34H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3,(H,35,37)(H,36,38) CCCCCCCCCCCCCCCC(=O)NC=CNC(=O)CCCCCCCCCCCCCCC 13.500 3034912 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3034912) 67108866 535.520 915 15.258 731136589727577391 731118076887477598 12338 +1 1 0.193 0.193 -123.466 1.000 0.500 40.389 C17H33NO [M + H]+ C17H34NO+ FGQSEPCQVURWHV InChI=1S/C17H33NO/c1-2-3-4-5-6-7-8-9-11-14-17(19)18-15-12-10-13-16-18/h2-16H2,1H3 1-(Piperidin-1-yl)dodecan-1-one CCCCCCCCCCCC(=O)N1CCCCC1 5.700 246811 PUBCHEM:(246811);DSSTox:(DTXSID80289331) 137438953474 268.264 916 15.259 731136471150407799 731118076929420642 12340 +1 1 0.045 0.045 -439.611 1.000 0.500 78.408 C35H52N2O5 [M + H]+ C35H53N2O5+ OSRQPURTEAIJPO InChI=1S/C35H52N2O5/c1-2-3-4-5-8-13-29(38)14-9-6-7-10-15-30(34(40)41)33(39)16-19-35(42)18-11-12-27(35)23-28-22-26-21-25-17-20-36-31(25)24-32(26)37-28/h17,20-22,24,27,29-30,33,38-39,42H,2-16,18-19,23H2,1H3,(H,40,41) 6-({2-[4-carboxylato-3-hydroxy-4-(7-hydroxytetradecyl)butyl]-2-hydroxycyclopentyl}methyl)pyrrolo[3,2-f]indol-1-ium CCCCCCCC(CCCCCCC(C(CCC1(CCCC1CC2=NC3=CC4=NC=CC4=CC3=C2)O)O)C(=O)O)O 6.900 162924480;162924481;162924482 COCONUT:(CNP0194137);SUPERNATURAL:(SN0274267);PUBCHEM:(162924480 162924481 162924482) 3145730 581.396 916 15.261 731136550586332054 731118078024133990 12341 +1 1 0.952 0.952 -83.850 1.000 0.500 195.348 C19H33NO [M + H]+ C19H34NO+ ARLNCELWGQDJPO InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3 1-[(2E,4E)-Tetradecadienoyl]Piperidine CCCCCCCCCC=CC=CC(=O)N1CCCCC1 6.300 21634290;11130083;71365554 COCONUT:(CNP0266874);SUPERNATURAL:(SN0013379);PUBCHEM:(21634290 11130083 71365554);DSSTox:(DTXSID90788961);LOTUS:(Q104917403);PUBMED:(null) 137710534722 292.264 916 15.262 731136488573546810 731118078066077034 12343 +1 1 0.108 0.108 -317.489 1.000 0.999 127.868 C36H42O12 [M + H]+ C36H43O12+ HYBVUMXOGTUDNH InChI=1S/C36H42O12/c1-9-18(2)29(41)46-31-33(6)17-36(48-20(4)38)34(7,24(33)14-25(39)43-8)23-10-12-32(5)26(22(23)15-35(31,36)47-19(3)37)27(40)30(42)45-28(32)21-11-13-44-16-21/h9,11,13,16,24,28,31,40H,10,12,14-15,17H2,1-8H3 Trichagmalin A CC=C(C)C(=O)OC1C2(CC3(C1(CC4=C(C3(C2CC(=O)OC)C)CCC5(C4=C(C(=O)OC5C6=COC=C6)O)C)OC(=O)C)OC(=O)C)C 3.300 102518183;51040048;162875696;75604079;91825560 COCONUT:(CNP0140824);TeroMol:(TKC096033 TKC063534);CHEBI:(68359);SUPERNATURAL:(SN0138593);PUBCHEM:(102518183 51040048 162875696 75604079 91825560);LOTUS:(Q27136856) 279969826 667.277 916 15.264 731136536489276143 731118078137380206 12344 +1 1 0.098 0.098 -361.706 1.000 1.000 174.506 C28H55N7O7 [M + H]+ C28H56N7O7+ ZVEZCCWWYGDFFQ InChI=1S/C28H55N7O7/c1-16(2)14-21(26(39)34-22(28(41)42)15-17(3)4)33-25(38)20(11-7-9-13-30)32-27(40)23(18(5)36)35-24(37)19(31)10-6-8-12-29/h16-23,36H,6-15,29-31H2,1-5H3,(H,32,40)(H,33,38)(H,34,39)(H,35,37)(H,41,42) [(2S)-6-azaniumyl-1-[[(2S,3R)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]azanium CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N -0.560 78225728;71296062 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(78225728 71296062);PUBMED:(null) 16777282 602.426 916 15.265 731136499059306884 731118078183517554 12345 +1 1 0.031 0.031 -696.846 1.000 0.996 261.057 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.417 916 15.265 731136535793021656 731118078254820726 12346 +1 1 0.350 0.350 -33.232 1.000 1.000 187.990 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 916 15.266 731136563659977774 731118078309346682 12347 +1 1 0.083 0.083 -243.031 1.000 1.000 118.039 C32H48N2O2 [M + H]+ C32H49N2O2+ QRRZAKFYWBRJNH InChI=1S/C32H48N2O2/c1-3-31(27-13-11-15-29(35)23-27)17-5-7-19-33(25-31)21-9-10-22-34-20-8-6-18-32(4-2,26-34)28-14-12-16-30(36)24-28/h11-16,23-24,35-36H,3-10,17-22,25-26H2,1-2H3 3-[(3S)-3-ethyl-1-[4-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]butyl]azepan-3-yl]phenol CCC1(CCCCN(C1)CCCCN2CCCCC(C2)(CC)C3=CC(=CC=C3)O)C4=CC(=CC=C4)O 7.300 24827413 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(24827413);PUBMED:(null) 16777282 493.379 916 15.266 731136491417284952 731118078384844158 12348 +1 1 0.174 0.174 -391.175 1.000 1.000 139.484 C27H37NO3 [M + H]+ C27H38NO3+ IGSKUZPSGJBYMT InChI=1S/C27H37NO3/c1-21(2)10-8-11-22(3)12-9-13-23(4)18-19-28-27(30)15-7-6-14-24-16-17-25(29)26(20-24)31-5/h6-7,10,12,14-18,20,29H,8-9,11,13,19H2,1-5H3,(H,28,30) 5-(4'-hydroxy3'-methoxyphenyl)pentadienoic acid (E,E)-farnesylamide CC(=CCCC(=CCCC(=CCNC(=O)C=CC=CC1=CC(=C(C=C1)O)OC)C)C)C 7.100 86745991 PUBCHEM:(86745991) 2 424.285 916 15.267 731136570869986417 731118078477118850 12350 +1 1 0.232 0.232 -60.744 1.000 0.995 248.369 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.410 916 15.268 731136601517766169 731118078535839110 12352 +1 1 0.013 0.013 -550.752 1.000 1.000 162.598 C29H37NO3 [M + H]+ C29H38NO3+ VRSMJNVXOITYPE InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31) ethyl 4-[[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C 7.117 124519039;6438483;98107919;98107920;98107921;98107922;124157;121514085;72950958 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6438483);MESH:(6438483);PUBCHEM:(124519039 6438483 98107919 98107920 98107921 98107922 124157 121514085 72950958);DSSTox:(DTXSID301318689);PUBMED:(null) 137510256710 448.285 916 15.269 731136531565163202 731118078674251154 12355 +1 1 0.494 0.494 -545.113 0.991 0.872 167.522 C39H59NO6 [M + H]+ C39H60NO6+ DUAJCJZQLDJZEF InChI=1S/C39H59NO6/c1-2-3-4-5-6-8-11-14-23-30-39(38(43)46-40,37(42)45-33-35-27-20-17-21-28-35)31-24-15-12-9-7-10-13-22-29-36(41)44-32-34-25-18-16-19-26-34/h16-21,25-28H,2-15,22-24,29-33,40H2,1H3 11-O-amino 1-O,11-O-dibenzyl docosane-1,11,11-tricarboxylate CCCCCCCCCCCC(CCCCCCCCCCC(=O)OCC1=CC=CC=C1)(C(=O)OCC2=CC=CC=C2)C(=O)ON 12.300 122432147 PUBCHEM:(122432147) 2 638.440 916 15.269 731136496727273849 731118078732971414 12356 +1 1 0.002 0.002 -563.681 1.000 1.000 66.938 C30H57N5O6 [M + H]+ C30H58N5O6+ DYGLLLAXBHERMY InChI=1S/C30H57N5O6/c1-11-19(9)24(34-27(37)22(14-17(5)6)32-26(36)21(31)13-16(3)4)29(39)33-23(15-18(7)8)28(38)35-25(30(40)41)20(10)12-2/h16-25H,11-15,31H2,1-10H3,(H,32,36)(H,33,39)(H,34,37)(H,35,38)(H,40,41) H-Leu-Leu-Ile-Leu-Ile-OH CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N 3.670 11699866 PUBCHEM:(11699866) 2 584.438 916 15.270 731136494617538915 731118078783303066 12357 +1 1 0.036 0.036 -768.914 1.000 0.500 93.718 C37H52N2O5 [M + H]+ C37H53N2O5+ OCGZOEJIBOOZMK InChI=1S/C37H52N2O5/c1-3-5-10-28-37-17-13-24(30(33(37)35(42)44-28)23(9-8-19-40)22-14-18-39-29(38)20-22)25-11-12-26-27(43-34(41)31(26)32(25)37)21-36(4-2)15-6-7-16-36/h10,21-25,29,32,39-40H,3-9,11-20,38H2,1-2H3 12-[1-(2-Aminopiperidin-1-ium-4-yl)-4-hydroxybutyl]-16-butylidene-6-[(1-ethylcyclopentyl)methylidene]-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione CCCC=C1C23CCC(C4C2C5=C(CC4)C(=CC6(CCCC6)CC)OC5=O)C(=C3C(=O)O1)C(CCCO)C7CCNC(C7)N 5.900 163138561;163138562;163138563;163138564 COCONUT:(CNP0450718);SUPERNATURAL:(SN0157872);PUBCHEM:(163138561 163138562 163138563 163138564) 3145730 605.396 916 15.270 731136505644364263 731118078825246110 12358 +1 1 0.088 0.088 -555.152 1.000 0.992 39.444 C46H65N3O3 [M + H]+ C46H66N3O3+ NTECZWWAUWPMAZ InChI=1S/C46H65N3O3/c1-3-5-7-9-11-13-15-17-19-25-31-50-40-33-39(34-41(35-40)51-32-26-20-18-16-14-12-10-8-6-4-2)38-52-42-36-45(43-27-21-23-29-47-43)49-46(37-42)44-28-22-24-30-48-44/h21-24,27-30,33-37H,3-20,25-26,31-32,38H2,1-2H3 4'-[3,5-Bis(dodecyloxy)benzyloxy]-2,2':6',2''-terpyridine CCCCCCCCCCCCOC1=CC(=CC(=C1)COC2=CC(=NC(=C2)C3=CC=CC=N3)C4=CC=CC=N4)OCCCCCCCCCCCC 14.700 101776542 PUBCHEM:(101776542) 2 708.512 916 15.272 731136516348228162 731118078871383458 12359 +1 1 0.847 0.957 -90.275 1.000 1.000 152.518 C26H37NO3 [M + H]+ C26H38NO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 412.285 916 15.273 731136536711574266 731118078917520806 12360 +1 1 0.025 0.025 -421.589 1.000 1.000 171.429 C33H48N2O2 [M + H]+ C33H49N2O2+ IKAVOWKFORLLFA InChI=1S/C33H48N2O2/c1-21(35(6)7)23-15-17-30(4)25-14-13-24-29(2,3)26(34-28(37)22-11-9-8-10-12-22)16-18-32(24)20-33(25,32)27(36)19-31(23,30)5/h8-12,21,23-26H,13-20H2,1-7H3,(H,34,37) N-{15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzamide CC(C1CCC2(C1(CC(=O)C34C2CCC5C3(C4)CCC(C5(C)C)NC(=O)C6=CC=CC=C6)C)C)N(C)C 6.600 101603149;162973396;162973397;13970429 COCONUT:(CNP0245030);TeroMol:(TKC181704 TKC181705 TKC181703);SUPERNATURAL:(SN0147711);PUBCHEM:(101603149 162973396 162973397 13970429);LOTUS:(Q105114249) 279969794 505.380 916 15.273 731136499608760720 731118079085292982 12364 +1 1 0.529 0.333 -102.095 1.000 0.500 134.222 C18H35NO [M + H]+ C18H36NO+ FATBGEAMYMYZAF InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20) Oleamide CCCCCCCCC=CCCCCCCCC(=O)N 6.600 5283387;5353370;154302321;148920514;1930;117642701;117065529 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002117 HMDB0247607);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1930 5283387 5353370);LIPIDMAPS:(LMFA08010004 LMFA08010011);SUPERNATURAL:(SN0080638);HSDB:(301-02-0);MESH:(1930 5283387 5353370);FooDB:(FDB012436);PUBCHEM:(5283387 5353370 154302321 148920514 1930 117642701 117065529);GNPS:(CCMSLIB00003139836);MACONDA:(CON00053);COCONUT:(CNP0300480);NORMAN:(NS00006123 NS00071116 NS00076579 NS00076664 NS00102378);METACYC:(CPD6666-1);CHEBI:(165592 116314);KEGG:(C19670);DSSTox:(DTXSID6027137 DTXSID60859314 DTXSID901017170);LOTUS:(Q27094678 Q27459975 Q4370);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 140651011950 282.280 916 15.273 731136536795460356 731118079001406894 12362 +1 3 0.455 0.455 -236.680 0.175 0.124 8.851 C15H19N3O4S [M + H]+ C15H20N3O4S+ SAZFJLNXGNHVRZ InChI=1S/C15H19N3O4S/c1-11(2)18-14(19)13-10-16(8-9-17(13)15(18)20)23(21,22)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3 CC(C)N1C(=O)C2CN(CCN2C1=O)S(=O)(=O)C3=CC=CC=C3 0.800 163164065;7161602;78454942 COCONUT:(CNP0466585);PUBCHEM:(163164065 7161602 78454942) 2097154 338.116 916 15.274 731136503425577393 731118079123041722 12365 +1 1 0.464 0.464 -220.999 1.000 1.000 185.591 C26H35NO3 [M + H]+ C26H36NO3+ QRGULCNSMAIZJE InChI=1S/C26H35NO3/c1-21(2)15-17-23(27)24(28)14-12-10-8-6-4-3-5-7-9-11-13-22-16-18-25-26(19-22)30-20-29-25/h8,10-14,16,18-19,21,27H,3-7,9,15,17,20H2,1-2H3 18-(1,3-Benzodioxol-5-yl)-5-imino-2-methyloctadeca-7,9,17-trien-6-one CC(C)CCC(=N)C(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 123737544 PUBCHEM:(123737544) 2 410.270 916 15.275 731136505417871837 731118079173373374 12366 +1 1 0.783 0.912 -152.884 1.000 1.000 211.148 C25H48O4 [M + H]+ C25H49O4+ ZXNAIPHYBVMMPY InChI=1S/C25H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h9-10,24,26-27H,2-8,11-23H2,1H3 2,3-dihydroxypropyl docos-13-enoate CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)O 7.865 6537151;53480990;163058991;5378924;629280;92863446;92863447;92863448 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0346860);HMDB:(HMDB0011582 HMDB0254855);MiMeDB:(MMDBc0047822);BloodExposome:(629280);CHEBI:(142498 171894);SUPERNATURAL:(SN0482937);FooDB:(FDB028295);PUBCHEM:(6537151 53480990 163058991 5378924 629280 92863446 92863447 92863448);DSSTox:(DTXSID801273979);PUBCHEMANNOTATIONDRUG;PUBMED 139107237994 413.363 917 15.276 731136505203962311 731118079215316418 12367 +1 1 0.809 0.809 -77.609 1.000 1.000 157.200 C18H33NO [M + H]+ C18H34NO+ AGJAUFUNZWHLKE InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E-Dienoic Acid Isobutylamide CCCCCCCCCC=CC=CC(=O)NCC(C)C 6.600 85248609;10731388 COCONUT:(CNP0131538);SUPERNATURAL:(SN0004912);PUBCHEM:(85248609 10731388);LOTUS:(Q104911804 Q103816095);PUBMED:(null) 271581250 280.264 917 15.276 731136509431820804 731118079257259462 12368 +1 1 -Infinity -Infinity -241.198 1.000 0.960 24.969 C32H63N5O6 [M + H]+ C32H64N5O6+ UVSZIFFDTFWETR InChI=1S/C32H63N5O6/c1-5-21-36(22-6-2)31(40)27-42-25-29(38)34-19-15-11-9-13-17-33-18-14-10-12-16-20-35-30(39)26-43-28-32(41)37(23-7-3)24-8-4/h33H,5-28H2,1-4H3,(H,34,38)(H,35,39) 2,2'-Iminobis(6,1-hexanediylimino)bis(2-oxo-2,1-ethanediyloxy)bis(N,N-dipropylacetamide) CCCN(CCC)C(=O)COCC(=O)NCCCCCCNCCCCCCNC(=O)COCC(=O)N(CCC)CCC 3.700 101068634 PUBCHEM:(101068634) 2 614.485 917 15.277 731136538271855398 731118079299202506 12369 +1 1 0.067 0.067 -332.875 1.000 0.999 38.664 C33H48N2O2 [M + Na]+ C33H48N2NaO2+ CJYSCZZQOBUULF InChI=1S/C33H48N2O2/c1-9-23-16-27(31(3,4)5)18-25(29(23)36)20-34-22-33(14-12-11-13-15-33)35-21-26-19-28(32(6,7)8)17-24(10-2)30(26)37/h16-21,36-37H,9-15,22H2,1-8H3 4-Tert-butyl-2-[[1-[(5-tert-butyl-3-ethyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]methyliminomethyl]-6-ethylphenol CCC1=C(C(=CC(=C1)C(C)(C)C)C=NCC2(CCCCC2)N=CC3=CC(=CC(=C3O)CC)C(C)(C)C)O 8.600 135984854 PUBCHEM:(135984854) 2 527.361 917 15.277 731136509763170825 731118079336951246 12370 +1 1 -Infinity -Infinity -655.839 1.000 0.999 20.831 C44H80N4O5 [M + K]+ C44H80KN4O5+ ILSAHNWGAFZXCW InChI=1S/C44H80N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-32-41(50)47-35-27-30-39(47)43(52)45-34-26-25-29-38(37-49)46-44(53)40-31-28-36-48(40)42(51)33-24-22-20-18-16-14-12-10-8-6-4-2/h37-40H,3-36H2,1-2H3,(H,45,52)(H,46,53) myristoyl-DL-Pro-DL-Lys(1)-al.myristoyl-DL-Pro-(1) CCCCCCCCCCCCCC(=O)N1CCCC1C(=O)NCCCCC(C=O)NC(=O)C2CCCN2C(=O)CCCCCCCCCCCCC 12.100 140822086 PUBCHEM:(140822086) 2 783.573 917 15.277 731136519829500533 731118079391477202 12371 +1 1 0.619 0.619 -304.207 0.973 0.970 88.748 C31H62N2O11 [M + H]+ C31H63N2O11+ SKRUJRGUKSHQNP InChI=1S/C31H62N2O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-40-19-21(42-31-25(33)29(39)27(37)23(18-35)44-31)20-41-30-24(32)28(38)26(36)22(17-34)43-30/h21-31,34-39H,2-20,32-33H2,1H3 (2R)-1-O-Hexadecyl-2-O,3-O-bis(2-amino-2-deoxy-beta-D-glucopyranosyl)-sn-glycerol CCCCCCCCCCCCCCCCOCC(COC1C(C(C(C(O1)CO)O)O)N)OC2C(C(C(C(O2)CO)O)O)N 2.800 101875685 PUBCHEM:(101875685) 2 639.443 917 15.277 731136712041871723 731118079429225942 12372 +1 1 0.868 0.963 -20.738 1.000 0.500 252.649 C20H35NO [M + H]+ C20H36NO+ QJFBVQUFPMOHQK InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4,10-trienamide CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 6.700 91697623;71665601;78144599 COCONUT:(CNP0203398);SUPERNATURAL:(SN0306930);PUBCHEM:(91697623 71665601 78144599);PUBMED:(null) 3145794 306.280 917 15.277 731136563580285994 731118079479557594 12373 +1 1 0.043 0.043 -661.769 1.000 0.470 26.545 C44H70N2O4 [M + Na]+ C44H70N2NaO4+ CBOPAFQUJNOVCJ InChI=1S/C44H70N2O4/c1-27-11-14-40-43(3,49)36-13-12-32-33(35(36)25-46(40)24-27)20-37-34(32)21-39(47)38-22-41(48)44(26-42(37,38)2)16-15-28(23-44)18-29(9-7-17-50-5)30-8-6-10-31(19-30)45-4/h6,8,10,19,27-29,32-41,45,47-49H,7,9,11-18,20-26H2,1-5H3 CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC7(CCC(C7)CC(CCCOC)C8=CC(=CC=C8)NC)C(C6)O)C)O)(C)O 8.000 163122692;163122693 COCONUT:(CNP0440582);SUPERNATURAL:(SN0041284);PUBCHEM:(163122692 163122693) 3145730 713.526 917 15.278 731136513185722925 731118079521500638 12374 +1 2 0.050 0.050 -681.710 0.177 0.749 55.911 C36H58N2O8 [M + K]+ C36H58KN2O8+ BEDRWAMLBVULRT InChI=1S/C36H58N2O8/c1-23(13-14-25-17-18-38-31(37)20-25)26(22-40)21-35-32(42)27-10-5-6-11-28(27)33(43)36(35,46-35)34(44)45-30(12-7-19-39)29(41)16-15-24-8-3-2-4-9-24/h24-25,27-31,38-41H,2-22,37H2,1H3 (1-Cyclohexyl-3,7-dihydroxyheptan-4-yl) 7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate CC(=C(CC12C(=O)C3CCCCC3C(=O)C1(O2)C(=O)OC(CCCO)C(CCC4CCCCC4)O)CO)CCC5CCNC(C5)N 4.900 163128918;163128919;163128920;163128921 COCONUT:(CNP0444564);SUPERNATURAL:(SN0087326);PUBCHEM:(163128918 163128919 163128920 163128921) 3145730 685.385 917 15.279 731136550728938412 731118079559249378 12375 +1 1 0.089 0.089 -265.509 1.000 1.000 114.426 C25H45NO3 [M + H]+ C25H46NO3+ QXKJTHBWYQHGEY InChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28) Semiplenamide B CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCOC(=O)C 8.300 85147384;10454085 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0296235);LIPIDMAPS:(LMFA08020276);SUPERNATURAL:(SN0317783);PUBCHEM:(85147384 10454085);DSSTox:(DTXSID101319429);LOTUS:(Q104196311 Q77138815);PUBMED:(null);KNAPSACK:(QXKJTHBWYQHGEY-UHFFFAOYSA-N) 139874795602 408.348 917 15.281 731136514741809725 731118079596998118 12376 +1 1 0.039 0.039 -735.190 1.000 1.000 66.573 C44H70N2O4 [M + H]+ C44H71N2O4+ CBOPAFQUJNOVCJ InChI=1S/C44H70N2O4/c1-27-11-14-40-43(3,49)36-13-12-32-33(35(36)25-46(40)24-27)20-37-34(32)21-39(47)38-22-41(48)44(26-42(37,38)2)16-15-28(23-44)18-29(9-7-17-50-5)30-8-6-10-31(19-30)45-4/h6,8,10,19,27-29,32-41,45,47-49H,7,9,11-18,20-26H2,1-5H3 CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC7(CCC(C7)CC(CCCOC)C8=CC(=CC=C8)NC)C(C6)O)C)O)(C)O 8.000 163122692;163122693 COCONUT:(CNP0440582);SUPERNATURAL:(SN0041284);PUBCHEM:(163122692 163122693) 3145730 691.541 917 15.283 731136512128758305 731118079634746858 12377 +1 1 0.010 0.010 -554.359 0.999 0.883 24.844 C35H50N2O5 [M + H]+ C35H51N2O5+ CLIJYYKSHOUGGU InChI=1S/C35H50N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h11-18,25-26,31-34,38-41H,1-10,19-24H2 (4R,5S,6S,7R)-4,7-bis(cyclohexylmethyl)-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one C1CCC(CC1)CC2C(C(C(N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5CCCCC5)O)O 5.800 462351 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(462351);PUBMED:(null) 16777282 579.380 917 15.284 731136530608861868 731118079718632942 12378 +1 1 0.026 0.026 -500.594 1.000 1.000 136.624 C30H41NO4 [M + H]+ C30H42NO4+ XINFXFISYDXMAU InChI=1S/C30H41NO4/c1-4-20(29-19(3)14-17-26(35-29)23(5-2)30(33)34)9-6-11-22-16-15-21-10-7-12-24(21)27(22)28(32)25-13-8-18-31-25/h6,8-9,11,13,15-16,18-19,21-24,26-27,29,31H,4-5,7,10,12,14,17H2,1-3H3,(H,33,34) 2-(5-methyl-6-{6-[4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)butanoic acid CCC(C1CCC(C(O1)C(=CC=CC2C=CC3CCCC3C2C(=O)C4=CC=CN4)CC)C)C(=O)O 6.900 95374525;95374526;16407203;135549414;135612707;6449827;73256789 COCONUT:(CNP0411285);SUPERNATURAL:(SN0431126);MESH:(6449827);PUBCHEM:(95374525 95374526 16407203 135549414 135612707 6449827 73256789);PUBMED:(null) 3145798 480.311 917 15.286 731136581666124995 731118079768964594 12380 +1 1 0.483 0.483 -177.100 0.896 0.455 56.623 C31H36O11 [M + H]+ C31H37O11+ BQBXFQABJZSBGW InChI=1S/C31H36O11/c1-15(32)40-22(25(35)38-7)23-28(3,4)27(41-16(2)33)31(37)13-18-19(30(23,6)26(31)36)8-10-29(5)20(18)12-21(34)42-24(29)17-9-11-39-14-17/h9,11-14,19,22-24,27,37H,8,10H2,1-7H3 khayalenoid f CC(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C=C4C3=CC1(C2=O)O)C5=COC=C5)C)C)C(C(=O)OC)OC(=O)C)(C)C 2.300 75149415;163121335;46210461 COCONUT:(CNP0439804);TeroMol:(TKC058032);SUPERNATURAL:(SN0032365);PUBCHEM:(75149415 163121335 46210461) 11534338 585.235 917 15.286 731136520949379724 731118079806713334 12381 +1 1 0.061 0.061 -230.852 1.000 0.261 4.094 C21H39NO2 [M + Na]+ C21H39NNaO2+ NNBNVJGHIBGDAW InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23)18-19-22/h2-18,20H2,1H3 Octadecyl cyanoacetate CCCCCCCCCCCCCCCCCCOC(=O)CC#N 7.628 3018289 NORMAN:(NS00061890);PUBCHEM:(3018289);DSSTox:(DTXSID60992593) 137439215618 360.287 917 15.286 731136521427530391 731118079848656378 12382 +1 1 0.079 0.079 -222.851 1.000 1.000 274.817 C24H32O2 [M + H]+ C24H33O2+ KPPSMCABJGUZGW InChI=1S/C24H32O2/c25-23-18-22(19-24(26)20-23)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h3,5,9,12-13,15-16,18-20,25-26H,1-2,4,6-8,10-11,14,17H2 5-(12-phenyldodec-8-en-1-yl)benzene-1,3-diol C1=CC=C(C=C1)CCCC=CCCCCCCCC2=CC(=CC(=C2)O)O 7.900 163036468;102445426 COCONUT:(CNP0316257);SUPERNATURAL:(SN0191993);PUBCHEM:(163036468 102445426);LOTUS:(Q105144316 Q105144317) 271581186 353.248 917 15.286 731136531992982221 731118079924153858 12384 +1 1 0.087 0.087 -65.368 1.000 1.000 204.265 C15H24O [M - H2O + H]+ C15H23+ UIMSQVVHHIUQOZ InChI=1S/C15H24O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,8-9,11-12,16H,1,7,10H2,2-5H3 Brickelliol CC(=CCCC(=CC=CC(C)(C=C)O)C)C 4.600 154734787;53441801;162945410;10176834;88426543;11806225 COCONUT:(CNP0215884);NORMAN:(NS00024028);TeroMol:(TKC034526 TKC133594);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0371376);PUBCHEM:(154734787 53441801 162945410 10176834 88426543 11806225);DSSTox:(DTXSID40897436 DTXSID601019610);LOTUS:(Q105273489 Q105273486);KNAPSACK:(UIMSQVVHHIUQOZ-UHFFFAOYSA-N) 137786294290 203.180 917 15.286 731136548568871814 731118079882210814 12383 +1 1 0.120 0.120 -370.976 1.000 0.964 37.909 C28H41N3O3 [M + H]+ C28H42N3O3+ FTLDJPRFCGDUFH InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 2-[(2-hydroxyethyl)({[methyl(2-methyl-1-phenylpropan-2-yl)carbamoyl]methyl})amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2 3.800 134973977;71751357;4621 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0255980);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(4621 84105);SUPERNATURAL:(SN0095104);MESH:(4621);PUBCHEM:(134973977 71751357 4621);COCONUT:(CNP0335484);NORMAN:(NS00010381 NS00085694);CHEBI:(31947);KEGG:(C12552);DSSTox:(DTXSID0025818 DTXSID80161002);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996526 468.322 917 15.288 731136588263765258 731118079999651338 12386 +1 1 0.490 0.490 -281.249 1.000 1.000 171.840 C26H39NO2 [M + H]+ C26H40NO2+ XKHCEDYSKNATME InChI=1S/C26H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h4-5,7-8,10-11,18-20,22H,3,6,9,12-17,21,23H2,1-2H3,(H,27,28) N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide CCC=CCC=CCC=CCCCCCCCC(=O)NCC1=CC(=CC=C1)OC 7.100 146158776;73353637 COCONUT:(CNP0115608);SUPERNATURAL:(SN0432505);MESH:(73353637);PUBCHEM:(146158776 73353637);DSSTox:(DTXSID701161220);LOTUS:(Q105329473 Q105329474);PUBMED:(null) 137710534726 398.306 917 15.288 731136586829313257 731118080041594382 12387 +1 1 0.227 0.227 -240.315 0.995 0.967 63.910 C39H64O11 [M + Na]+ C39H64NaO11+ BMJPSDNZLMTLMR InChI=1S/C39H64O11/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(40)47-29-31(30-48-39-36(44)34(42)35(43)37(50-39)38(45)46)49-33(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h5,7,10-13,16,18,31,34-37,39,42-44H,3-4,6,8-9,14-15,17,19-30H2,1-2H3,(H,45,46) 6-[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid CCCCC=CCCCCCCCC(=O)OC(COC1C(C(C(C(O1)C(=O)O)O)O)O)COC(=O)CCCCCC=CCC=CCC=CCC 8.400 138128102 PUBCHEM:(138128102) 2 731.434 917 15.289 731136596669150655 731118080083537426 12388 +1 1 0.044 0.044 -321.808 1.000 1.000 33.706 C30H46N2O3 [M + H]+ C30H47N2O3+ IZSPMSZLKQGGRH InChI=1S/C30H46N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)32-26-28-35-27-25-31-29(33)23-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,23H,3,7,10,13,16,19,22,24-28H2,1-2H3,(H,31,33)(H,32,34) N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCOCCNC(=O)C=CC 5.900 76769341;58348971 PUBCHEM:(76769341 58348971) 2 483.358 918 15.292 731136557225915342 731118080121286166 12389 +1 1 0.029 0.043 -428.114 1.000 1.000 120.915 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 918 15.295 731136537126810387 731118080163229210 12390 +1 1 0.409 0.409 -121.404 1.000 1.000 83.729 C12H10O5 [M + H]+ C12H11O5+ HYCLWDHZALFLJV InChI=1S/C12H10O5/c1-7(13)16-11-6-9-8(5-10(11)15-2)3-4-12(14)17-9/h3-6H,1-2H3 6-methoxy-2-oxo-2H-chromen-7-yl acetate CC(=O)OC1=C(C=C2C=CC(=O)OC2=C1)OC 1.600 9991610 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0361042);HMDB:(HMDB0034345);CHEBI:(174194);SUPERNATURAL:(SN0138605);FooDB:(FDB012706);PUBCHEM:(9991610);DSSTox:(DTXSID001254533);LOTUS:(Q115946431);PUBCHEMANNOTATIONDRUG:(null) 138297737258 235.060 918 15.296 731136536359252707 731118080205172254 12391 +1 1 0.032 0.032 -486.159 1.000 1.000 110.426 C28H42N2O3 [M + H]+ C28H43N2O3+ CQFKQVYPHGTOSN InChI=1S/C28H42N2O3/c1-21(23-13-11-22(12-14-23)19-24-7-5-10-27(24)31)28(32)30(17-18-33-2)20-25-8-6-16-29-15-4-3-9-26(25)29/h11-14,21,24-26H,3-10,15-20H2,1-2H3 N-(2-methoxyethyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]-2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanamide CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)N(CCOC)CC3CCCN4C3CCCC4 3.900 163091992;122169910 COCONUT:(CNP0411342);SUPERNATURAL:(SN0052665);PUBCHEM:(163091992 122169910) 3145730 455.327 918 15.298 731136628088682215 731118080247115298 12392 +1 1 0.240 0.240 -134.060 1.000 1.000 145.211 C21H39NO2 [M + H]+ C21H40NO2+ OBSBCDBDDVFGCU InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20-23/h7-8,10-11,23H,2-6,9,12-20H2,1H3,(H,22,24) (9Z,12Z)-N-(2-hydroxyethyl)nonadeca-9,12-dienamide CCCCCCC=CCC=CCCCCCCCC(=O)NCCO 6.200 164361817 PUBCHEM:(164361817) 2 338.306 918 15.298 731136545364423540 731118080322612778 12394 +1 1 0.102 0.102 -832.167 1.000 0.952 124.902 C40H57NO9 [M + H]+ C40H58NO9+ PSRMJDMRZICBJX InChI=1S/C40H57NO9/c1-22(2)9-10-29-35(46)40(49)31(37(21-43)14-11-26(44)19-38(29,37)47)12-13-36(3)33-25(18-39(36,40)48)15-27(34-28(33)17-32(45)50-34)30(41-4)16-23-7-5-6-8-24(23)20-42/h5-8,17,21-22,25-27,29-31,33-35,41-42,44,46-49H,9-16,18-20H2,1-4H3 1,2,3,5,7-pentahydroxy-21-{2-[2-(hydroxymethyl)phenyl]-1-(methylamino)ethyl}-14-methyl-4-(3-methylbutyl)-18-oxo-19-oxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁶,²⁰]tetracos-16-ene-10-carbaldehyde CC(C)CCC1C(C2(C(CCC3(C2(CC4C3C5=CC(=O)OC5C(C4)C(CC6=CC=CC=C6CO)NC)O)C)C7(C1(CC(CC7)O)O)C=O)O)O 2.100 163100681;163100682;163100683 COCONUT:(CNP0421399);SUPERNATURAL:(SN0294171);PUBCHEM:(163100681 163100682 163100683) 3145730 696.411 918 15.300 731136588087604479 731118080477802034 12397 +1 1 0.220 0.220 -88.836 1.000 1.000 247.434 C19H35NO [M + H]+ C19H36NO+ WKXWSUOKYZJOGK InChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h6-7,9-10H,2-5,8,11-18H2,1H3,(H2,20,21) (10E,13E)-nonadeca-10,13-dienamide CCCCCC=CCC=CCCCCCCCCC(=O)N 6.500 153795385 PUBCHEM:(153795385) 2 294.280 918 15.301 731136628399060724 731118080523939382 12399 +1 1 0.057 0.107 -424.455 1.000 0.998 12.804 C26H35NO3 [M + Na]+ C26H35NNaO3+ LXJMHRPUYRUYNE InChI=1S/C26H35NO3/c1-19-6-9-21(10-7-19)23(22-12-14-30-26(2,3)16-22)5-4-13-27-17-20-8-11-24-25(15-20)29-18-28-24/h6-11,15,22-23,27H,4-5,12-14,16-18H2,1-3H3 [(2H-1,3-benzodioxol-5-yl)methyl][4-(2,2-dimethyloxan-4-yl)-4-(4-methylphenyl)butyl]amine CC1=CC=C(C=C1)C(CCCNCC2=CC3=C(C=C2)OCO3)C4CCOC(C4)(C)C 5.100 4670964;1600953;1600954;1600955;1600956;1600957;1600958;1600959;1600960 COCONUT:(CNP0163509);SUPERNATURAL:(SN0218001);PUBCHEM:(4670964 1600953 1600954 1600955 1600956 1600957 1600958 1600959 1600960) 3145730 432.252 918 15.302 731136545972597623 731118080578465338 12400 +1 1 0.154 0.206 -195.745 1.000 0.153 67.953 C25H32O8 [M + Na]+ C25H32NaO8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 483.199 918 15.302 731136536795460360 731118080616214078 12401 +1 1 0.108 0.123 -343.526 1.000 0.000 35.076 C42H82NO8P [M + Na]+ C42H82NNaO8P+ YGJFBNYJQXQTMU InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1 1-dodecanoyl-2-(11Z-docosenoyl)-glycero-3-phosphocholine CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC 13.700 52922152;52922153 MiMeDB:(MMDBc0045457);CHEBI:(178449);LIPIDMAPS:(LMGP01011335);PUBCHEM:(52922152 52922153) 3221225506 782.569 918 15.302 731136559109157853 731118080674934338 12402 +1 1 -Infinity -Infinity -471.383 0.996 0.144 13.498 C42H79N2O8P [M + H]+ C42H80N2O8P+ LYNGGRKSFMBNSK InChI=1S/C42H79N2O8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-39(45)38(37-52-53(49,50)51-36-35-44(3,4)5)43-42(48)34-30-33-41(47)40(46)32-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27-29,31,38-41,45-47H,6-14,16,18-20,22,24-26,30,32-37H2,1-5H3,(H-,43,48,49,50)/p+1 CCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCC(C(CC=CCC=CCC=CCCCCC)O)O)O 9.200 156998083;156998084 HMDB:(HMDB0290369);PUBCHEM:(156998083 156998084) 10 771.566 918 15.303 731136549533561742 731118080716877382 12403 +1 1 0.115 0.255 -350.988 1.000 1.000 15.090 C42H78NO8P [M + H]+ C42H79NO8P+ RHYONYKZQNAHFM InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,18-21,40H,6-11,13,15-17,22-39H2,1-5H3/p+1 [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)OCC[N+](C)(C)C 12.100 134763806;134763807;52922599;52922600 LIPIDMAPS:(LMGP01011560);PUBCHEM:(134763806 134763807 52922599 52922600) 2147483650 756.554 918 15.305 731136571599795325 731118080792374858 12404 +1 1 0.125 0.125 -366.743 0.752 0.007 73.446 C25H38N2O3 [M + H]+ C25H39N2O3+ OCWNJKXTVWVEMV InChI=1S/C25H38N2O3/c28-21(13-26-22(29)24-7-15-1-16(8-24)3-17(2-15)9-24)14-27-23(30)25-10-18-4-19(11-25)6-20(5-18)12-25/h15-21,28H,1-14H2,(H,26,29)(H,27,30) N,N'-(2-Hydroxy-1,3-propanediyl)bistricyclo(3.3.1.1(sup 3,7))decane-1-carboxamide C1C2CC3CC1CC(C2)(C3)C(=O)NCC(CNC(=O)C45CC6CC(C4)CC(C6)C5)O 3.400 3071720 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3071720);DSSTox:(DTXSID70160660) 137506062338 415.294 919 15.308 731136556965868484 731118080867872334 12406 +1 1 0.147 0.147 -250.287 1.000 0.961 37.927 C30H41NO4 [M + Na]+ C30H41NNaO4+ CEFPNYBJRQDFGT InChI=1S/C30H41NO4/c1-8-13-31-20-15-29(4,5)17-22(32)27(20)26(28-21(31)16-30(6,7)18-23(28)33)19-11-12-24(34-9-2)25(14-19)35-10-3/h11-12,14,26H,8-10,13,15-18H2,1-7H3 9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione CCCN1C2=C(C(C3=C1CC(CC3=O)(C)C)C4=CC(=C(C=C4)OCC)OCC)C(=O)CC(C2)(C)C 5.700 125924722 PUBCHEM:(125924722) 2 502.293 919 15.311 731136543112082265 731118080909815378 12408 +1 1 -Infinity -Infinity -356.891 1.000 0.584 29.081 C30H59N5O5 [M + H]+ C30H60N5O5+ IZURLUWPYCQOQU InChI=1S/C30H59N5O5/c1-9-10-11-12-14-22(6)19-23(31)26(37)33-25(18-21(4)5)28(39)35-30(7,8)29(40)34-24(17-20(2)3)27(38)32-15-13-16-36/h16,20-25,28,35,39H,9-15,17-19,31H2,1-8H3,(H,32,38)(H,33,37)(H,34,40) (2S,4R)-2-amino-N-[(2S)-1-hydroxy-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(3-oxopropylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]-4-methyldecanamide CCCCCCC(C)CC(C(=O)NC(CC(C)C)C(NC(C)(C)C(=O)NC(CC(C)C)C(=O)NCCC=O)O)N 4.300 153581531 PUBCHEM:(153581531) 2 570.458 919 15.312 731136537474937631 731118080989507162 12410 +1 1 0.599 0.599 -234.818 1.000 0.989 187.866 C40H64O11 [M + H]+ C40H65O11+ NIOBQZWSLRPLTA InChI=1S/C40H64O11/c1-35(2)14-16-40(34(46)47)17-15-38(6)21(22(40)18-35)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-39(26,38)7)50-33-31(29(44)24(42)20-49-33)51-32-30(45)28(43)23(41)19-48-32/h8,22-33,41-45H,9-20H2,1-7H3,(H,46,47) 10-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)O)C 4.400 162931055;162931056;162931057;162931058 COCONUT:(CNP0201001);TeroMol:(TKC175102 TKC175100 TKC175101);SUPERNATURAL:(SN0246573);PUBCHEM:(162931055 162931056 162931057 162931058);LOTUS:(Q105179919) 279969794 721.453 919 15.312 731136551626519480 731118080951758422 12409 +1 1 0.470 0.470 -223.236 1.000 1.000 181.681 C26H35NO3 [M + H]+ C26H36NO3+ QRGULCNSMAIZJE InChI=1S/C26H35NO3/c1-21(2)15-17-23(27)24(28)14-12-10-8-6-4-3-5-7-9-11-13-22-16-18-25-26(19-22)30-20-29-25/h8,10-14,16,18-19,21,27H,3-7,9,15,17,20H2,1-2H3 18-(1,3-Benzodioxol-5-yl)-5-imino-2-methyloctadeca-7,9,17-trien-6-one CC(C)CCC(=N)C(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.200 123737544 PUBCHEM:(123737544) 2 410.270 919 15.312 731136560656856056 731118081039838814 12411 +1 1 0.919 0.919 -50.368 1.000 1.000 154.290 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 919 15.313 731136539458843436 731118081081781858 12412 +1 1 0.585 0.585 -211.517 1.000 0.998 121.487 C34H40O10 [M + H]+ C34H41O10+ BZIKSYZEVBOPDD InChI=1S/C34H40O10/c1-13-23-15-7-9-19-27(35)20-10-8-16-22(12-18(29(37)42-6)26-24(16)14(2)44-31(26)39)34(20,4)32(40)33(19,3)21(15)11-17(28(36)41-5)25(23)30(38)43-13/h7-8,13-14,17-26H,9-12H2,1-6H3 (2S)-13bbeta,14aalpha-Dimethyl-7,14-dioxo-3alpha,4alpha-[(3S)-1-oxo-2-oxabutane-1,3-diyl]-11beta,10beta-[(3S)-1-oxo-2-oxabutane-1,3-diyl]-1,2,3,4,6,6aalpha,7,7abeta,8,10,11,12,13,13abeta,13b,14,14a,14balpha-octadecahydrodibenzo[a,j]anthracene-2alpha,12beta-dicarboxylic acid dimethyl ester CC1C2C(C(CC3C2=CCC4C3(C(=O)C5(C(C4=O)CC=C6C5CC(C7C6C(OC7=O)C)C(=O)OC)C)C)C(=O)OC)C(=O)O1 1.400 102158869 PUBCHEM:(102158869) 2 609.272 919 15.314 731136566658905169 731118081127919206 12413 +1 1 0.034 0.034 -330.463 1.000 0.995 84.446 C34H40O10 [M + Na]+ C34H40NaO10+ SWZYYTYOTAPRJA InChI=1S/C34H40O10/c1-20-16-27(37)26(18-40-21(2)35)33(19-41-22(3)36)28(42-30(38)23-12-8-6-9-13-23)17-25-29(34(20,33)44-32(25,4)5)43-31(39)24-14-10-7-11-15-24/h6-15,20,25-29,37H,16-19H2,1-5H3 5,6-bis[(acetyloxy)methyl]-7-(benzoyloxy)-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl benzoate CC1CC(C(C2(C13C(C(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C)COC(=O)C)O 4.400 162821493;162821494 COCONUT:(CNP0081589);TeroMol:(TKC156909);SUPERNATURAL:(SN0357610);PUBCHEM:(162821493 162821494) 11534338 631.253 919 15.316 731136576146420890 731118081211805294 12415 +1 2 0.023 0.023 -424.978 0.018 0.004 48.349 C32H43NO8 [M + K]+ C32H43KNO8+ SHVLWVMPAQFDRW InChI=1S/C32H43NO8/c1-8-9-10-13-22(3)27(40-25(6)34)18-16-21(2)15-17-24(5)30(36)29-26(35)20-28(41-31(29)37)23(4)14-11-12-19-33-32(38)39-7/h8-9,12-13,15,17,19-20,23,27,35H,10-11,14,16,18H2,1-7H3,(H,33,38) [(2E,5Z,7R,10E,12E)-14-[4-hydroxy-6-[(E,2R)-6-(methoxycarbonylamino)hex-5-en-2-yl]-2-oxopyran-3-yl]-6,10,13-trimethyl-14-oxotetradeca-2,5,10,12-tetraen-7-yl] acetate CC=CCC=C(C)C(CCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C)OC(=O)C 7.000 137028521 PUBCHEM:(137028521);PUBMED 66 608.263 919 15.317 731136668635019301 731118081253748338 12416 +1 1 0.093 0.093 -343.276 1.000 1.000 26.991 C30H48N2O3 [M + H]+ C30H49N2O3+ AWUQVZWPKFFNNP InChI=1S/C30H48N2O3/c1-7-27(24-13-16-26(17-14-24)34-21-19-31(9-3)10-4)28(8-2)25-15-18-30(29(33)23-25)35-22-20-32(11-5)12-6/h13-18,23,27-28,33H,7-12,19-22H2,1-6H3 2-[2-(diethylamino)ethoxy]-5-(4-{4-[2-(diethylamino)ethoxy]phenyl}hexan-3-yl)phenol CCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC(=C(C=C2)OCCN(CC)CC)O 7.000 163032467;163032468 COCONUT:(CNP0311420);SUPERNATURAL:(SN0017481);PUBCHEM:(163032467 163032468) 3145730 485.374 919 15.321 731136540125737778 731118081291497078 12417 +1 1 0.378 0.378 -129.059 1.000 1.000 152.511 C20H31NO [M + H]+ C20H32NO+ DGNHWXGTSUFJLD InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3 Hexadeca-2E,7Z-Diene-10-Ynoic Acid Pyrrolidide CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1 5.600 162896064 COCONUT:(CNP0163506);SUPERNATURAL:(SN0065141);PUBCHEM:(162896064);LOTUS:(Q104978921 Q104978919) 271581186 302.248 919 15.324 731136541337891654 731118081371188862 12419 +1 1 0.028 0.035 -556.927 1.000 1.000 147.450 C28H46N2O3 [M + H]+ C28H47N2O3+ CEWNSGNVQGBGPN InChI=1S/C28H46N2O3/c1-16(2)14-24(32)29-25-23(31)15-28(5)21-12-13-27(4)19(17(3)30(6)7)10-11-20(27)18(21)8-9-22(28)26(25)33/h10,14,17-18,20-23,25-26,31,33H,8-9,11-13,15H2,1-7H3,(H,29,32) N-{1-[1-(dimethylamino)ethyl]-6,8-dihydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl}-3-methylbut-2-enamide CC(C1=CCC2C1(CCC3C2CCC4C3(CC(C(C4O)NC(=O)C=C(C)C)O)C)C)N(C)C 4.400 163032830;102333328 COCONUT:(CNP0311846);TeroMol:(TKC109350);SUPERNATURAL:(SN0043869);PUBCHEM:(163032830 102333328);LOTUS:(Q104888904) 279969794 459.359 919 15.324 731136564255568955 731118081333440122 12418 +1 1 0.327 0.327 -426.077 1.000 1.000 63.694 C27H35NO3 [M + H]+ C27H36NO3+ FFBLFSFSCNGUGS InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31) Heronamide F CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 5.100 162853626;162853627;162853628;162853629;162853630;76310274;132837455 COCONUT:(CNP0116306);SUPERNATURAL:(SN0083984);MESH:(76310274 132837455);PUBCHEM:(162853626 162853627 162853628 162853629 162853630 76310274 132837455);LOTUS:(Q77376763 Q103818950);PUBMED:(null) 271581254 422.270 920 15.325 731136570832237671 731118081408937602 12420 +1 1 0.123 0.123 -399.086 1.000 0.989 228.380 C38H55N3O4 [M + H]+ C38H56N3O4+ QTTCTKVMQOZXHW InChI=1S/C38H55N3O4/c1-23(2)31-27(43)19-38(22-42)18-17-36(9)25(32(31)38)11-12-29-35(8)15-13-24(34(6,7)28(35)14-16-37(29,36)10)26-20-41(40-39-26)21-30(44)45-33(3,4)5/h13,20,22-23,25,28-29H,11-12,14-19,21H2,1-10H3 tert-butyl 2-[4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]triazol-1-yl]acetate CC(C)C1=C2C3CCC4C(C3(CCC2(CC1=O)C=O)C)(CCC5C4(CC=C(C5(C)C)C6=CN(N=N6)CC(=O)OC(C)(C)C)C)C 7.100 126536506 PUBCHEM:(126536506) 2 618.427 920 15.326 731136594043516288 731118081446686342 12421 +1 1 0.250 0.300 -223.035 1.000 1.000 129.702 C23H39NO2 [M + H]+ C23H40NO2+ HTNMZCWZEMNFCR InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22(2)25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26) N-(2-hydroxypropyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)O 5.800 5283424;101665771;101665772;10361237;49824026;44299291 COCONUT:(CNP0144638);LIPIDMAPS:(LMFA08020041);SUPERNATURAL:(SN0135018);PUBCHEM:(5283424 101665771 101665772 10361237 49824026 44299291);PUBMED:(null) 2150629442 362.306 920 15.327 731136566398858310 731118081488629386 12422 +1 1 0.948 0.948 -24.392 1.000 0.999 151.769 C24H32O7 [M + H]+ C24H33O7+ ZPINJJOPURFFNV InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3 Grandisin CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 4.300 101023244;101023245;21603492;21827796;21827797;4485701;163017716;14352169;14352170;98683123;10048436;124131;25722921;442876 COCONUT:(CNP0293646);NORMAN:(NS00097000);CHEBI:(5535 69324);SUPERNATURAL:(SN0476649);KEGG:(C10622);MESH:(124131 442876 4485701 10048436);PUBCHEM:(101023244 101023245 21603492 21827796 21827797 4485701 163017716 14352169 14352170 98683123 10048436 124131 25722921 442876);DSSTox:(DTXSID40967805);LOTUS:(Q105380938 Q27137666 Q27106797 Q104394544 Q105380940 Q105380939 Q105380936 Q105380935);GNPS:(CCMSLIB00000079414 CCMSLIB00000846227);PUBMED:(null);KNAPSACK:(ZPINJJOPURFFNV-UHFFFAOYSA-N) 137710801270 433.223 920 15.328 731136574569362569 731118081597681298 12425 +1 1 0.068 0.100 -537.551 0.999 0.975 18.450 C28H43N3O3 [M + H]+ C28H44N3O3+ NPUWURZQDBKWRG InChI=1S/C28H43N3O3/c1-18(26(33)30-17-21-11-7-8-16-29-21)22-12-14-28(3)15-13-23(19(2)24(28)25(22)32)31-27(34)20-9-5-4-6-10-20/h7-8,11,16,18-20,22-25,32H,4-6,9-10,12-15,17H2,1-3H3,(H,30,33)(H,31,34) N-[8-hydroxy-1,4a-dimethyl-7-(1-{[(pyridin-2-yl)methyl]carbamoyl}ethyl)-decahydronaphthalen-2-yl]cyclohexanecarboxamide CC1C(CCC2(C1C(C(CC2)C(C)C(=O)NCC3=CC=CC=N3)O)C)NC(=O)C4CCCCC4 4.500 28962734;28962736;74578603;162805612;162805613;45361464 COCONUT:(CNP0038916);SUPERNATURAL:(SN0252060);PUBCHEM:(28962734 28962736 74578603 162805612 162805613 45361464) 3145730 470.338 920 15.330 731136542520685393 731118081635430038 12426 +1 1 0.027 0.035 -566.700 0.611 0.608 101.202 C38H49N5O4 [M + H]+ C38H50N5O4+ DTDJCPMLWJVERA InChI=1S/C38H48N5O4/c39-38-41-19-17-34(43-38)33(24-37(46)47)35(42-36-14-7-18-40-36)23-30-16-15-29-21-27-11-5-6-12-28(27)22-32(29)31(30)13-4-2-1-3-9-26(25-45)10-8-20-44/h5-7,11-12,14-16,18,21-22,24-26,30-31,34-35,40,44H,1-4,8-10,13,17,19-20,23H2,(H,46,47)(H3,39,41,43)/q-1 [3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-[1-(7-formyl-10-hydroxydecyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide C1CN=C(NC1C(=CC(=O)O)C(CC2C=CC3=CC4=CC=CC=C4C=C3C2CCCCCCC(CCCO)C=O)[N-]C5=CC=CN5)N 6.608 162794438;162794440 COCONUT:(CNP0008725);SUPERNATURAL:(SN0053087);PUBCHEM:(162794438 162794440) 3145730 640.385 920 15.331 731136606945195590 731118081727704730 12427 +1 1 0.934 0.934 -162.316 1.000 1.000 152.375 C26H39NO3 [M + H]+ C26H40NO3+ GMPNJJVIJHGHTQ InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2 8.300 73089757;11761449 COCONUT:(CNP0200260);SUPERNATURAL:(SN0109751);PUBCHEM:(73089757 11761449);LOTUS:(Q105012058 Q105012057) 271581186 414.301 920 15.332 731136560338088942 731118081782230686 12429 +1 1 0.237 0.237 -290.244 1.000 1.000 88.498 C26H37NO3 [M + Na]+ C26H37NNaO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 434.267 920 15.333 731136561244058629 731118081937419938 12430 +1 1 0.331 0.331 -238.338 1.000 1.000 166.745 C34H52O5 [M + H]+ C34H53O5+ YRXMJZHBWIPRHC InChI=1S/C34H52O5/c1-21(19-35)24-11-14-30(4)17-18-33(7)25(29(24)30)9-10-27-31(5)15-13-28(39-23(3)37)32(6,20-38-22(2)36)26(31)12-16-34(27,33)8/h19,24-29H,1,9-18,20H2,2-8H3 [9-(acetyloxy)-3a,5a,5b,8,11a-pentamethyl-1-(3-oxoprop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CCC4C3(CCC5(C4C(CC5)C(=C)C=O)C)C)C)C 8.400 21582892;14136895 COCONUT:(CNP0256218);TeroMol:(TKC049460);SUPERNATURAL:(SN0458645);PUBCHEM:(21582892 14136895);LOTUS:(Q105353218) 279969794 541.389 920 15.333 731136624473192117 731118081975168678 12431 +1 1 0.081 0.081 -297.916 1.000 0.982 156.595 C34H40O11 [M + H]+ C34H41O11+ BGKPGHYVPGLSQO InChI=1S/C34H40O11/c1-8-17(2)28(39)45-33-16-31(5)22(14-23(36)41-7)32(33,6)20-9-11-30(4)21(13-24(37)44-27(30)19-10-12-42-15-19)25(20)26(38)34(33,40)29(31)43-18(3)35/h8,10,12,15,20,22,27,29,40H,9,11,13-14,16H2,1-7H3 14-(acetyloxy)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-17-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC12CC3(C(C1(C4CCC5(C(OC(=O)CC5=C4C(=O)C2(C3OC(=O)C)O)C6=COC=C6)C)C)CC(=O)OC)C 2.800 163065315;163065316;163065317 COCONUT:(CNP0356449);TeroMol:(TKC197975 TKC197974);SUPERNATURAL:(SN0024840);PUBCHEM:(163065315 163065316 163065317) 11534338 625.266 920 15.334 731136609478555218 731118082029694634 12432 +1 1 0.265 0.265 -187.820 1.000 1.000 74.959 C23H43NO2 [M + H]+ C23H44NO2+ SJZSLZDOZDKKND InChI=1S/C23H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h15-16,19,25H,3-14,17-18,20-21H2,1-2H3,(H,24,26) Semiplenamide A CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCO 7.700 85128014;10384247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0191590);LIPIDMAPS:(LMFA08040066);SUPERNATURAL:(SN0347617);PUBCHEM:(85128014 10384247);DSSTox:(DTXSID301334289);LOTUS:(Q104197370 Q77425345);PUBMED:(null);KNAPSACK:(SJZSLZDOZDKKND-UHFFFAOYSA-N) 139874795602 366.337 920 15.335 731136625072977601 731118082075831982 12433 +1 1 0.739 0.739 -103.857 1.000 1.000 230.258 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 920 15.335 731136589165540641 731118082130357938 12434 +1 1 0.082 0.082 -269.125 1.000 1.000 86.968 C21H33NO [M + H]+ C21H34NO+ BKOSVQKCVIHPCB InChI=1S/C21H33NO/c1-15(12-22-13-16(2)20(23)17(3)14-22)11-18-7-9-19(10-8-18)21(4,5)6/h7-10,15-17H,11-14H2,1-6H3 1-(3-(p-tert-Butylphenyl)-2-methylpropyl)-3,5-dimethyl-4-piperidinone CC1CN(CC(C1=O)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C 5.300 204095 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(204095);DSSTox:(DTXSID30991452 DTXSID90991453) 137506062338 316.264 920 15.337 731136575156565140 731118082184883894 12435 +1 1 0.036 0.047 -150.923 1.000 1.000 86.662 C10H25NO3Si [M + H]+ C10H26NO3Si+ DTPZJXALAREFEY InChI=1S/C10H25NO3Si/c1-5-12-15(13-6-2,14-7-3)10-8-9-11-4/h11H,5-10H2,1-4H3 1-Propanamine, N-methyl-3-(triethoxysilyl)- CCO[Si](CCCNC)(OCC)OCC 2.362 80142 NORMAN:(NS00044931);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(80142);DSSTox:(DTXSID0064090) 137506324482 236.168 920 15.337 731136577824142517 731118082235215546 12436 +1 1 0.223 0.223 -335.896 0.993 0.995 125.259 C40H64O11 [M + Na]+ C40H64NaO11+ NIOBQZWSLRPLTA InChI=1S/C40H64O11/c1-35(2)14-16-40(34(46)47)17-15-38(6)21(22(40)18-35)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-39(26,38)7)50-33-31(29(44)24(42)20-49-33)51-32-30(45)28(43)23(41)19-48-32/h8,22-33,41-45H,9-20H2,1-7H3,(H,46,47) 10-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)O)C 4.400 162931055;162931056;162931057;162931058 COCONUT:(CNP0201001);TeroMol:(TKC175102 TKC175100 TKC175101);SUPERNATURAL:(SN0246573);PUBCHEM:(162931055 162931056 162931057 162931058);LOTUS:(Q105179919) 279969794 743.435 920 15.338 731136592030250322 731118082285547198 12437 +1 1 0.699 0.699 -207.926 0.992 0.499 230.459 C40H64O11 [M + H3N + H]+ C40H68NO11+ NIOBQZWSLRPLTA InChI=1S/C40H64O11/c1-35(2)14-16-40(34(46)47)17-15-38(6)21(22(40)18-35)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-39(26,38)7)50-33-31(29(44)24(42)20-49-33)51-32-30(45)28(43)23(41)19-48-32/h8,22-33,41-45H,9-20H2,1-7H3,(H,46,47) 10-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)O)C 4.400 162931055;162931056;162931057;162931058 COCONUT:(CNP0201001);TeroMol:(TKC175102 TKC175100 TKC175101);SUPERNATURAL:(SN0246573);PUBCHEM:(162931055 162931056 162931057 162931058);LOTUS:(Q105179919) 279969794 738.479 920 15.339 731136600007816677 731118082331684546 12438 +1 1 0.056 0.056 -265.642 1.000 1.000 143.976 C28H44N2O3 [M + H]+ C28H45N2O3+ DZTXXZRSFUCLPL InChI=1S/C28H44N2O3/c1-5-7-8-9-10-11-12-13-14-15-18-33-28-26(23-29-16-19-31-3)21-25(6-2)22-27(28)24-30-17-20-32-4/h2,21-24H,5,7-20H2,1,3-4H3 2-(Dodecyloxy)-5-ethynyl-1,3-bis[(2-methoxyethyl)iminomethyl]benzene CCCCCCCCCCCCOC1=C(C=C(C=C1C=NCCOC)C#C)C=NCCOC 6.600 101452973 PUBCHEM:(101452973) 2 457.343 920 15.340 731136637647501092 731118082373627590 12439 +1 1 0.041 0.041 -354.916 0.789 0.499 31.945 C21H34N6O4 [M + H]+ C21H35N6O4+ LGBVMDMZZFYSFW InChI=1S/C21H34N6O4/c1-3-13(2)17(20(30)31)27-19(29)16(10-7-11-25-21(23)24)26-18(28)15(22)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-17H,3,7,10-12,22H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H4,23,24,25) H-DL-Phe-DL-Arg-DL-xiIle-OH CCC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)N 0.586 145457135;18223087 CHEBI:(161296);PUBCHEM:(145457135 18223087) 34 435.271 920 15.341 731136559327261663 731118082444930762 12440 +1 1 0.007 0.007 -727.222 1.000 0.828 5.076 C27H41NO4 [M + Na]+ C27H41NNaO4+ NURPXYQPDMVKOY InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3 Yibeissine CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5C(C4=C3C)O)C)O)C)NC1 1.600 5315392;162931227;162931228;162931229;3083381;122384461 COCONUT:(CNP0201188);SUPERNATURAL:(SN0255739);MESH:(3083381);PUBCHEM:(5315392 162931227 162931228 162931229 3083381 122384461);DSSTox:(DTXSID70931918);PUBMED:(null);KNAPSACK:(NURPXYQPDMVKOY-UHFFFAOYSA-N) 137442099286 466.293 921 15.342 731136559847355370 731118082482679502 12442 +1 1 0.018 0.018 -525.080 1.000 1.000 54.268 C27H41NO4 [M + H]+ C27H42NO4+ XOYYQOPUZUFZBZ InChI=1S/C27H41NO4/c1-17(2)15-20(5)24(29)21(6)16-19(4)12-10-11-18(3)13-14-23-22(7)25(30)26(31-8)27(28-23)32-9/h10,12-13,15-17,21,24,29H,11,14H2,1-9H3,(H,28,30) Piericidin A3 CC1=C(NC(=C(C1=O)OC)OC)CC=C(C)CC=CC(=CC(C)C(C(=CC(C)C)C)O)C 6.900 124201454;162933681;162933682;162933683;73211862 COCONUT:(CNP0203679);TeroMol:(TKC175536 TKC175537);SUPERNATURAL:(SN0436109);PUBCHEM:(124201454 162933681 162933682 162933683 73211862);LOTUS:(Q105338034) 279969794 444.311 921 15.342 731136572367352959 731118082524622546 12443 +1 1 0.039 0.039 -343.954 0.929 0.967 21.219 C36H44N4O4 [M + K]+ C36H44KN4O4+ GXBXRDBSGVMURQ InChI=1S/C36H44N4O4/c41-33-13-5-1-9-29(33)25-37-17-19-38(26-30-10-2-6-14-34(30)42)21-23-40(28-32-12-4-8-16-36(32)44)24-22-39(20-18-37)27-31-11-3-7-15-35(31)43/h1-16,41-44H,17-28H2 C1CN(CCN(CCN(CCN1CC2=CC=CC=C2O)CC3=CC=CC=C3O)CC4=CC=CC=C4O)CC5=CC=CC=C5O 4.700 71677202 COCONUT:(CNP0447220);SUPERNATURAL:(SN0117674);PUBCHEM:(71677202) 3145730 635.299 921 15.345 731136581875840205 731118082679811810 12447 +1 1 0.061 0.061 -297.043 1.000 1.000 39.640 C35H48O8 [M + Na]+ C35H48NaO8+ REVXXXFTKGOVOZ InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3 Aquimavitalin CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C 5.000 132517414 MESH:(132517414);PUBCHEM:(132517414);PUBMED:(null) 70 619.325 921 15.345 731136601022838275 731118082637868766 12446 +1 1 0.069 0.069 -300.260 1.000 1.000 141.889 C35H48O8 [M + H]+ C35H49O8+ REVXXXFTKGOVOZ InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3 Aquimavitalin CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C 5.000 132517414 MESH:(132517414);PUBCHEM:(132517414);PUBMED:(null) 70 597.343 921 15.345 731136831059442967 731118082600120026 12445 +1 3 0.028 0.052 -598.064 0.015 0.015 12.255 C37H50N6O4 [M + Na]+ C37H50N6NaO4+ HHPDAXPHNXGYCG InChI=1S/C37H49N6O4/c38-31(7-3-1-2-4-17-44)8-5-9-32-28(14-13-27-20-26-12-11-25(15-18-45)19-29(26)21-33(27)32)22-34(43-35-10-6-16-41-35)30(23-36(46)47)24-42-37(39)40/h6,10-14,16,18-21,23,28,31-32,34,41,44H,1-5,7-9,15,17,22,24,38H2,(H,46,47)(H4,39,40,42)/q-1 [1-[1-(4-amino-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide C1=CNC(=C1)[N-]C(CC2C=CC3=C(C2CCCC(CCCCCCO)N)C=C4C=C(C=CC4=C3)CC=O)C(=CC(=O)O)CN=C(N)N 5.127 162801188;162801190 COCONUT:(CNP0020081);SUPERNATURAL:(SN0383992);PUBCHEM:(162801188 162801190) 3145730 665.380 921 15.345 731137882189783987 731118082717560550 12448 +1 1 0.495 0.495 -286.903 1.000 1.000 156.073 C37H55NO8 [M + H]+ C37H56NO8+ OLAXMUYJTCNGPO InChI=1S/C37H55NO8/c1-21(2)14-25(6)34(43-8)26(7)32(38-42)19-30-18-29-17-28(45-30)13-12-23(4)15-22(3)10-9-11-27-20-44-35-33(39)24(5)16-31(36(40)46-29)37(27,35)41/h9-12,14,16,21-22,26,28-31,33-35,39,41-42H,13,15,17-20H2,1-8H3 (1R,4S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-6-[(E,2E,3S,4S)-2-hydroxyimino-4-methoxy-3,5,7-trimethyloct-5-enyl]-11,13,22-trimethyl-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraen-2-one CC1CC(=CCC2CC(CC(O2)CC(=NO)C(C)C(C(=CC(C)C)C)OC)OC(=O)C3C=C(C(C4C3(C(=CC=C1)CO4)O)O)C)C 4.200 142845153 PUBCHEM:(142845153) 2 642.401 921 15.346 731136724066941383 731118082835001070 12450 +1 1 0.104 0.104 -564.156 1.000 0.498 158.033 C35H51NO8 [M + H]+ C35H52NO8+ HXZAFGYAYJPNHM InChI=1S/C35H51NO8/c1-19(2)20-5-6-24-26(39)7-10-31(17-37)27-8-9-30(3)32(18-38)22(12-21(16-36-4)29-25(32)13-28(40)44-29)15-34(30,42)33(27,41)14-23(11-20)35(24,31)43/h12-13,17,19-20,22-24,26-27,29,36,38-39,41-43H,5-11,14-16,18H2,1-4H3 16,17,25,28-tetrahydroxy-6-(hydroxymethyl)-5-methyl-12-[(methylamino)methyl]-9-oxo-21-(propan-2-yl)-10-oxaheptacyclo[17.8.1.0²,¹⁷.0⁵,¹⁶.0⁶,¹⁴.0⁷,¹¹.0²⁴,²⁸]octacosa-7,12-diene-1-carbaldehyde CC(C)C1CCC2C(CCC3(C2(C(C1)CC4(C3CCC5(C4(CC6C5(C7=CC(=O)OC7C(=C6)CNC)CO)O)C)O)O)C=O)O 0.900 162832802;162832803 COCONUT:(CNP0094932);SUPERNATURAL:(SN0138519);PUBCHEM:(162832802 162832803) 3145730 614.370 921 15.346 731138000460769355 731118082759503594 12449 +1 1 0.058 0.058 -283.877 1.000 0.900 70.955 C19H38N6O4 [M + H]+ C19H39N6O4+ DVEGOYAUCVVHQE InChI=1S/C19H38N6O4/c1-11(2)9-15(23-13(5)27)17(28)25-16(12(3)4)18(29)24-14(10-26)7-6-8-22-19(20)21/h11-12,14-16,26H,6-10H2,1-5H3,(H,23,27)(H,24,29)(H,25,28)(H4,20,21,22) N-{1-[(5-carbamimidamido-1-hydroxypentan-2-yl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-2-[(1-hydroxyethylidene)amino]-4-methylpentanimidic acid CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)CO)NC(=O)C -0.100 163051284 COCONUT:(CNP0335012);SUPERNATURAL:(SN0076339);PUBCHEM:(163051284) 3145730 415.304 921 15.346 731136592256742754 731118082876944114 12452 +1 1 -Infinity -Infinity -592.529 1.000 0.999 15.524 C44H80N4O5 [M + K]+ C44H80KN4O5+ ILSAHNWGAFZXCW InChI=1S/C44H80N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-32-41(50)47-35-27-30-39(47)43(52)45-34-26-25-29-38(37-49)46-44(53)40-31-28-36-48(40)42(51)33-24-22-20-18-16-14-12-10-8-6-4-2/h37-40H,3-36H2,1-2H3,(H,45,52)(H,46,53) myristoyl-DL-Pro-DL-Lys(1)-al.myristoyl-DL-Pro-(1) CCCCCCCCCCCCCC(=O)N1CCCC1C(=O)NCCCCC(C=O)NC(=O)C2CCCN2C(=O)CCCCCCCCCCCCC 12.100 140822086 PUBCHEM:(140822086) 2 783.573 921 15.348 731136714097080717 731118082918887158 12453 +1 1 0.681 0.768 -45.293 1.000 1.000 180.509 C23H32O3 [M + H]+ C23H33O3+ QAPOXOGEDXIOHD InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-22(25)14-19(5)21(15-24)23(20)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3 Ilicicolin B CC1=CC(=C(C(=C1C=O)O)CC=C(C)CCC=C(C)CCC=C(C)C)O 7.200 10405997;71436170 COCONUT:(CNP0251216);TeroMol:(TKC024898);CHEBI:(146153);SUPERNATURAL:(SN0300193);MESH:(10405997);PUBCHEM:(10405997 71436170);LOTUS:(Q27896564 Q105217553);GNPS:(CCMSLIB00000847622);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(QAPOXOGEDXIOHD-UHFFFAOYSA-N) 313528438 357.243 921 15.348 731136680748169383 731118082973413114 12454 +1 1 0.007 0.007 -360.577 0.998 0.230 29.483 C28H55N5O4 [M + H]+ C28H56N5O4+ MBTFYUYTXSSZNQ InChI=1S/C28H55N5O4/c1-13-14-15-16-30-26(35)23(19(6)7)32(11)28(37)24(20(8)9)33(12)27(36)22(18(4)5)31-25(34)21(29-10)17(2)3/h17-24,29H,13-16H2,1-12H3,(H,30,35)(H,31,34) (S)-2-((S)-N,3-dimethyl-2-((S)-3-methyl-2-(methylamino)butanamido)butanamido)-N,3-dimethyl-N-((S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl)butanamide CCCCCNC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC 4.800 122201552 PUBCHEM:(122201552) 2 526.432 921 15.349 731136593787663728 731118083019550462 12455 +1 1 0.311 0.311 -115.607 1.000 1.000 188.848 C22H35NO [M + H]+ C22H36NO+ BUFHXSXUDSRSHZ InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,9-trien-12-ynamide CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C 6.900 163000002 COCONUT:(CNP0273658);SUPERNATURAL:(SN0035586);PUBCHEM:(163000002);LOTUS:(Q104946063 Q104946062) 271581186 330.280 921 15.350 731136585579410649 731118083074076418 12456 +1 1 0.068 0.068 -432.443 1.000 1.000 171.177 C28H37NO3 [M + H]+ C28H38NO3+ LUFOQBNRKIKXAQ InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3 CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC 8.300 5705757;2753470 COCONUT:(CNP0455674);PUBCHEM:(5705757 2753470) 2097154 436.283 921 15.351 731136593867355511 731118083204099850 12458 +1 1 0.614 0.614 -150.990 1.000 1.000 140.844 C21H39NO2S [M + H]+ C21H40NO2S+ ATVUFCKWTQZBLE InChI=1S/C21H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)21(24)22-19-23/h20,25H,2-18H2,1H3 2-Sulfanylicosanoyl isocyanate CCCCCCCCCCCCCCCCCCC(C(=O)N=C=O)S 10.700 153773057 PUBCHEM:(153773057) 2 370.278 921 15.353 731136590826485041 731118083250237198 12460 +1 1 0.264 0.264 -295.889 1.000 0.916 91.554 C25H42BNO3 [M + H]+ C25H43BNO3+ FOKWSWNIPQOPSU InChI=1S/C25H42BNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(28)27-22-23-18-20-24(21-19-23)26(29)30/h9-10,18-21,29-30H,2-8,11-17,22H2,1H3,(H,27,28) Boronic acid, B-[4-[[(1-oxo-9-octadecen-1-yl)amino]methyl]phenyl]- B(C1=CC=C(C=C1)CNC(=O)CCCCCCCC=CCCCCCCCC)(O)O 7.396 127028758;165350675 PUBCHEM:(127028758 165350675);DSSTox:(DTXSID201165889);PUBMED 137438953538 415.336 921 15.353 731136569548780636 731118083292180242 12461 +1 1 0.632 0.632 -163.141 1.000 1.000 51.055 C21H39NO2S [M + Na]+ C21H39NNaO2S+ ATVUFCKWTQZBLE InChI=1S/C21H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)21(24)22-19-23/h20,25H,2-18H2,1H3 2-Sulfanylicosanoyl isocyanate CCCCCCCCCCCCCCCCCCC(C(=O)N=C=O)S 10.700 153773057 PUBCHEM:(153773057) 2 392.260 921 15.353 731136576561656997 731118083329928982 12462 +1 1 0.463 0.463 -223.615 1.000 1.000 31.504 C25H37NO3 [M + Na]+ C25H37NNaO3+ KESXSTIZZYHNCT InChI=1S/C25H37NO3/c1-21(2)19-26-25(27)15-13-11-9-7-5-3-4-6-8-10-12-14-22-16-17-23-24(18-22)29-20-28-23/h11-14,16-18,21H,3-10,15,19-20H2,1-2H3,(H,26,27) (3E,13E)-14-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)tetradeca-3,13-dienamide CC(C)CNC(=O)CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.400 10905431 PUBCHEM:(10905431) 2 422.268 921 15.355 731136578398762173 731118083367677722 12463 +1 1 0.095 0.095 -437.413 1.000 1.000 102.346 C33H41NO5 [M + H]+ C33H42NO5+ UDAKLXKUDGRWLU InChI=1S/C33H41NO5/c1-22-27-13-12-26(38-21-23-8-10-24(11-9-23)32(2,3)4)19-29(27)39-31(36)28(22)14-15-30(35)34-18-17-33(37)16-6-5-7-25(33)20-34/h8-13,19,25,37H,5-7,14-18,20-21H2,1-4H3 3-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-7-[(4-tert-butylphenyl)methoxy]-4-methyl-2H-chromen-2-one CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)C(C)(C)C)CCC(=O)N4CCC5(CCCCC5C4)O 5.600 6570807;16400412;42235370;1764923;3544000 COCONUT:(CNP0349028);SUPERNATURAL:(SN0367170);PUBCHEM:(6570807 16400412 42235370 1764923 3544000) 3145730 532.305 921 15.357 731136588431537429 731118083464146722 12465 +1 1 0.999 0.999 -33.698 1.000 1.000 178.424 C27H39NO3 [M + H]+ C27H40NO3+ KXZKYCRWMZGOMF InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29) Brachystamide D CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 8.400 5315491;6324843;78384608 COCONUT:(CNP0158107);SUPERNATURAL:(SN0198464);PUBCHEM:(5315491 6324843 78384608);LOTUS:(Q105147609 Q105147610) 271581186 426.301 921 15.357 731138004013344873 731118083522866982 12466 +1 1 0.136 0.136 -157.719 1.000 1.000 239.127 C23H40N2O2 [M + H]+ C23H41N2O2+ CLTGZXUBXYKYFC InChI=1S/C23H40N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(26)25-21-22-27-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-22H2,1-2H3,(H2,24,25,26) 1-[(4Z,7Z,10Z,13Z)-4,7,10,13-Nonadecatetrenyl]-3-(2-methoxyethyl)urea CCCCCC=CCC=CCC=CCC=CCCCNC(=O)NCCOC 5.800 10571595 PUBCHEM:(10571595);PUBMED:(null) 66 377.317 921 15.358 731136599940707802 731118083564810026 12467 +1 1 0.076 0.076 -208.323 0.999 0.999 22.471 C22H35NO [M + Na]+ C22H35NNaO+ DSXKRJBQUCPJOW InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,8-9,14-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,8,10,14-pentaenamide CCCC=CCCC=CC=CCCC=CC=CC(=O)NCC(C)C 6.400 162905407 COCONUT:(CNP0173757);SUPERNATURAL:(SN0074593);PUBCHEM:(162905407);LOTUS:(Q104988099 Q104988100) 271581186 352.261 921 15.358 731136594815268246 731118083602558766 12468 +1 1 0.045 0.045 -323.374 1.000 1.000 64.749 C24H35NO [M + H]+ C24H36NO+ OYCAUCUATIWFIF InChI=1S/C24H35NO/c1-19(2)16-25(17-20(3)4)18-21(5)24(26,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,19-21,26H,16-18H2,1-5H3 1,1-Diphenyl-2-methyl-3-(diisobutylamino)propanol CC(C)CN(CC(C)C)CC(C)C(C1=CC=CC=C1)(C2=CC=CC=C2)O 6.000 92264520;92264521;203411 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(92264520 92264521 203411);DSSTox:(DTXSID10931795) 137506062338 354.279 922 15.360 731136598447535567 731118083682250550 12470 +1 1 0.024 0.024 -512.871 1.000 0.996 32.099 C50H74N2O6 [M + H]+ C50H75N2O6+ VKTJBBBOPUXYQG InChI=1S/C50H74N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(55)51-43-47(50(57)58-46(44-53)45-54)52-49(56)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47,53-54H,3-4,9-10,15-16,21-22,27-28,33-34,39-45H2,1-2H3,(H,51,55)(H,52,56) 1,3-dihydroxypropan-2-yl (2S)-2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(C(=O)OC(CO)CO)NC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC 10.300 89700799;89700800;89700801 PUBCHEM:(89700799 89700800 89700801) 2 799.563 922 15.360 731136681419258053 731118083719999290 12471 +1 1 0.199 0.199 -194.178 1.000 1.000 165.352 C24H42N2O [M + H]+ C24H43N2O+ NVUBFYYOVIBBBL InChI=1S/C24H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-24(27)25-23-26-21-18-16-19-22-26/h16,18-19,21-22H,2-15,17,20,23H2,1H3/p+1 1-[(Stearoylamino)methyl]pyridinium CCCCCCCCCCCCCCCCCC(=O)NC[N+]1=CC=CC=C1 8.700 77945 NORMAN:(NS00048479);PUBCHEM:(77945);DSSTox:(DTXSID80962612) 137439215618 375.337 922 15.360 731136591006840123 731118083757748030 12472 +1 1 0.903 0.903 -171.451 1.000 1.000 74.141 C27H39NO3 [M + Na]+ C27H39NNaO3+ KXZKYCRWMZGOMF InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29) Brachystamide D CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 8.400 5315491;6324843;78384608 COCONUT:(CNP0158107);SUPERNATURAL:(SN0198464);PUBCHEM:(5315491 6324843 78384608);LOTUS:(Q105147609 Q105147610) 271581186 448.283 922 15.361 731136592256742748 731118083891965766 12474 +1 1 0.171 0.171 -260.259 1.000 1.000 69.667 C27H44N2O3 [M + H]+ C27H45N2O3+ VZJNAPFKVNWCTN InChI=1S/C27H44N2O3/c1-28-18-20-29(21-19-28)27(30)15-13-11-9-7-5-3-2-4-6-8-10-12-14-24-16-17-25-26(22-24)32-23-31-25/h16-17,22H,2-15,18-21,23H2,1H3 15-(1,3-Benzodioxol-5-yl)-1-(4-methylpiperazin-1-yl)pentadecan-1-one CN1CCN(CC1)C(=O)CCCCCCCCCCCCCCC2=CC3=C(C=C2)OCO3 7.600 10503465 PUBCHEM:(10503465) 2 445.343 922 15.361 731136594676856203 731118083933908810 12476 +1 1 0.027 0.027 -471.089 1.000 0.986 55.641 C24H38N2O3 [M + H]+ C24H39N2O3+ DYDCSACBLWQNAH InChI=1S/C24H38N2O3/c1-6-25(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)26(20)29-5)18(16)12-14-23(17,19)3/h11,16-19H,6-10,12-15H2,1-5H3 N,N-Diethyl-4-methoxy-3-oxo-4-aza-5-androstene-17-carboxamide CCN(CC)C(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)N4OC)C)C 4.100 53785381;147100;57212079;71334371 MESH:(147100);PUBCHEM:(53785381 147100 57212079 71334371);DSSTox:(DTXSID50910069);PUBMED:(null) 137438953542 403.294 922 15.363 731136595415053731 731118083971657550 12477 +1 1 0.130 0.130 -455.409 1.000 0.524 11.965 C48H72N2O4 [M + Na]+ C48H72N2NaO4+ BXWLZHLDOCXLPJ InChI=1S/C48H72N2O4/c1-3-5-7-9-13-19-25-34-45(51)36-27-21-15-11-17-23-29-38-47(53)49-41-43-32-31-33-44(40-43)42-50-48(54)39-30-24-18-12-16-22-28-37-46(52)35-26-20-14-10-8-6-4-2/h11-14,17-22,27-28,31-35,40,51-52H,3-10,15-16,23-26,29-30,36-39,41-42H2,1-2H3,(H,49,53)(H,50,54) (5Z,8Z,11E,14Z)-11-hydroxy-N-[[3-[[[(5Z,8Z,11E,14Z)-11-hydroxyicosa-5,8,11,14-tetraenoyl]amino]methyl]phenyl]methyl]icosa-5,8,11,14-tetraenamide CCCCCC=CCC=C(CC=CCC=CCCCC(=O)NCC1=CC(=CC=C1)CNC(=O)CCCC=CCC=CCC(=CCC=CCCCCC)O)O 12.000 89611735 PUBCHEM:(89611735) 2 763.539 922 15.364 731136670191106107 731118084051349330 12478 +1 1 0.913 0.975 -52.242 1.000 1.000 166.372 C26H37NO3 [M + H]+ C26H38NO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 412.285 922 15.365 731136601203193358 731118084097486678 12480 +1 1 0.577 0.577 -132.675 1.000 1.000 133.969 C23H41NO2 [M + H]+ C23H42NO2+ GRPWUOMZDOTPOW InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26) (9Z,12Z,15Z)-N-(2-hydroxyethyl)henicosa-9,12,15-trienamide CCCCCC=CCC=CCC=CCCCCCCCC(=O)NCCO 6.600 44333872 PUBCHEM:(44333872);PUBMED:(null) 66 364.321 922 15.366 731136604395058725 731118084139429722 12481 +1 1 0.030 0.030 -461.198 1.000 0.952 63.615 C48H72N2O4 [M + H]+ C48H73N2O4+ BXWLZHLDOCXLPJ InChI=1S/C48H72N2O4/c1-3-5-7-9-13-19-25-34-45(51)36-27-21-15-11-17-23-29-38-47(53)49-41-43-32-31-33-44(40-43)42-50-48(54)39-30-24-18-12-16-22-28-37-46(52)35-26-20-14-10-8-6-4-2/h11-14,17-22,27-28,31-35,40,51-52H,3-10,15-16,23-26,29-30,36-39,41-42H2,1-2H3,(H,49,53)(H,50,54) (5Z,8Z,11E,14Z)-11-hydroxy-N-[[3-[[[(5Z,8Z,11E,14Z)-11-hydroxyicosa-5,8,11,14-tetraenoyl]amino]methyl]phenyl]methyl]icosa-5,8,11,14-tetraenamide CCCCCC=CCC=C(CC=CCC=CCCCC(=O)NCC1=CC(=CC=C1)CNC(=O)CCCC=CCC=CCC(=CCC=CCCCCC)O)O 12.000 89611735 PUBCHEM:(89611735) 2 741.557 922 15.367 731136600796345848 731118084181372766 12482 +1 1 0.046 0.046 -752.462 1.000 1.000 57.615 C44H70N2O4 [M + H]+ C44H71N2O4+ CBOPAFQUJNOVCJ InChI=1S/C44H70N2O4/c1-27-11-14-40-43(3,49)36-13-12-32-33(35(36)25-46(40)24-27)20-37-34(32)21-39(47)38-22-41(48)44(26-42(37,38)2)16-15-28(23-44)18-29(9-7-17-50-5)30-8-6-10-31(19-30)45-4/h6,8,10,19,27-29,32-41,45,47-49H,7,9,11-18,20-26H2,1-5H3 CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC7(CCC(C7)CC(CCCOC)C8=CC(=CC=C8)NC)C(C6)O)C)O)(C)O 8.000 163122692;163122693 COCONUT:(CNP0440582);SUPERNATURAL:(SN0041284);PUBCHEM:(163122692 163122693) 3145730 691.541 922 15.369 731136627589560028 731118084298813286 12484 +1 1 0.073 0.073 -484.578 1.000 0.937 68.928 C47H72N2O4 [M + H]+ C47H73N2O4+ AIZCAKXEPLXACB InChI=1S/C47H72N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-45(50)48-43-39-38-40-44(47(52)53-3)49-46(51)42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,24-27,30-33,44H,4-5,10-11,16-17,22-23,28-29,34-43H2,1-3H3,(H,48,50)(H,49,51) methyl (2S)-2,6-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]hexanoate CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCCCC(C(=O)OC)NC(=O)CCCC=CCC=CCC=CCC=CCC=CCC 11.500 89700871;89700872;89700873 PUBCHEM:(89700871 89700872 89700873) 2 729.557 922 15.371 731136596304246196 731118084378505066 12486 +1 1 0.016 0.016 -281.564 1.000 1.000 181.042 C17H37NO2 [M + K]+ C17H37KNO2+ IJTRRVLQJZAJCB InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-14-19-16-17-20-15-12-13-18/h2-18H2,1H3 3-[2-(Dodecyloxy)ethoxy]propylamine CCCCCCCCCCCCOCCOCCCN 4.900 3022159 NORMAN:(NS00039579);PUBCHEM:(3022159);DSSTox:(DTXSID00239499) 137439215618 326.246 922 15.373 731136673164867689 731118084420448110 12488 +1 1 0.036 0.036 -494.573 1.000 1.000 129.650 C29H37NO3 [M + H]+ C29H38NO3+ VRSMJNVXOITYPE InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31) ethyl 4-[[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C 7.117 124519039;6438483;98107919;98107920;98107921;98107922;124157;121514085;72950958 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6438483);MESH:(6438483);PUBCHEM:(124519039 6438483 98107919 98107920 98107921 98107922 124157 121514085 72950958);DSSTox:(DTXSID301318689);PUBMED:(null) 137510256710 448.285 922 15.374 731136626406766289 731118084462391154 12489 +1 1 0.036 0.036 -581.560 1.000 1.000 150.971 C31H43NO5 [M + H]+ C31H44NO5+ XVQXTSLXSFMQCE InChI=1S/C31H43NO5/c1-18-6-4-7-29-31(13-5-15-32-29)14-12-21(28-16-19(2)30(34)37-28)20(3)22(31)17-23(33)25-9-11-27(36-25)26-10-8-24(18)35-26/h6,16,22-28,33H,4-5,7-15,17H2,1-3H3 CC1=CCCC2=NCCCC23CCC(=C(C3CC(C4CCC(O4)C5CCC1O5)O)C)C6C=C(C(=O)O6)C 2.600 163115533;163115532 COCONUT:(CNP0435948);SUPERNATURAL:(SN0441334);PUBCHEM:(163115533 163115532) 3145730 510.322 922 15.375 731136662905599980 731118084504334198 12490 +1 1 0.596 0.881 -54.006 1.000 1.000 146.390 C20H35NO [M + H]+ C20H36NO+ QJFBVQUFPMOHQK InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4,10-trienamide CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 6.700 91697623;71665601;78144599 COCONUT:(CNP0203398);SUPERNATURAL:(SN0306930);PUBCHEM:(91697623 71665601 78144599);PUBMED:(null) 3145794 306.280 922 15.375 731136595276641692 731118084546277242 12491 +1 1 0.543 0.788 -167.764 1.000 1.000 56.899 C26H37NO3 [M + Na]+ C26H37NNaO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 434.267 922 15.375 731136664402966525 731118084579831678 12492 +1 1 0.012 0.012 -530.995 0.763 0.261 54.308 C48H70N2O4 [M + H]+ C48H71N2O4+ GJNBSRMZBQEOPW InChI=1S/C48H70N2O4/c1-35(21-17-23-37(3)25-27-41-39(5)45(51)43(33-47(41,7)8)49(11)29-31-53-13)19-15-16-20-36(2)22-18-24-38(4)26-28-42-40(6)46(52)44(34-48(42,9)10)50(12)30-32-54-14/h15-28,43-44H,29-34H2,1-14H3 6-[2-methoxyethyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-methoxyethyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)N(C)CCOC)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)N(C)CCOC)C)C)C 11.400 146341517 PUBCHEM:(146341517) 2 739.542 923 15.377 731136606236358204 731118084621774722 12493 +1 1 0.050 0.075 -64.590 1.000 1.000 129.342 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 923 15.378 731136595331167649 731118084659523462 12494 +1 1 0.113 0.113 -221.148 1.000 0.000 116.601 C23H41NO2S [M + H]+ C23H42NO2S+ QIKPMZMAPYMLBW InChI=1S/C23H41NO2S/c1-6-8-10-11-12-13-14-15-16-17-19-22(18-9-7-2)26-24(21(3)25)20-23(4,5)27/h7,9,17-19,27H,6,8,10-16,20H2,1-5H3 N-heptadeca-2,4,6-trien-5-yloxy-N-(2-methyl-2-sulfanylpropyl)acetamide CCCCCCCCCCC=CC(=CC=CC)ON(CC(C)(C)S)C(=O)C 8.100 87874261 PUBCHEM:(87874261) 2 396.294 923 15.379 731136611491821161 731118084697272202 12495 +1 1 0.132 0.132 -476.133 0.998 0.032 16.260 C27H37NO3 [M + Na]+ C27H37NNaO3+ ALYLZDHKQZUVDF InChI=1S/C27H37NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h6-16,19-21,24-26,29-30H,4-5,17-18H2,1-3H3,(H,28,31) Antibiotic Be 14106, Be 14106, Gt 32A CCCC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 5.400 127034349;21585557;102601652;20839306;155926017;162918979;162918980;162918981;162918982;162918983;125121270;125121271;125121272;125121273;6439426;10387608;131873467;153274370;132275 COCONUT:(CNP0188369);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0009158);MESH:(6439426 10387608 102601652);PUBCHEM:(127034349 21585557 102601652 20839306 155926017 162918979 162918980 162918981 162918982 162918983 125121270 125121271 125121272 125121273 6439426 10387608 131873467 153274370 132275);LOTUS:(Q104914437 Q105096310);PUBMED:(null);KNAPSACK:(ALYLZDHKQZUVDF-UHFFFAOYSA-N) 338690134 446.267 923 15.381 731136684942473425 731118084793741202 12497 +1 1 0.029 0.029 -551.929 1.000 1.000 45.318 C42H68N2O2 [M + H]+ C42H69N2O2+ POPWFGNRCCUJGU InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3 7-(2-{1-hydroxy-1,8,9a,11a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ylidene}hydrazin-1-ylidene)-1,8,9a,11a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ol CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=NN=C5CC6CCC7C8CCC(C8(CCC7C6(CC5C)C)C)(C)O)C 9.600 9571069;163066308;5464249;20055475;146158732;66847280;56840925;69225162;90921592;152774459;71134;11764632;57459771;73952190 COCONUT:(CNP0357833);NORMAN:(NS00018444);SUPERNATURAL:(SN0291075);MESH:(71134 5464249 56840925 66847280 146158732);PUBCHEM:(9571069 163066308 5464249 20055475 146158732 66847280 56840925 69225162 90921592 152774459 71134 11764632 57459771 73952190);DSSTox:(DTXSID20863230);PUBMED:(null) 137442361414 633.536 923 15.382 731136612511037045 731118084831489942 12498 +1 1 0.526 0.526 -232.152 1.000 1.000 103.463 C41H74NO8P [M + H]+ C41H75NO8P+ CMCPQFKZYMRAKT InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-20,39H,3-12,21-38,42H2,1-2H3,(H,45,46) 1,2-Bis-[(9Z,11Z)-Octadecadienoyl]-Sn-Glycero-3-Phosphoethanolamine CCCCCCC=CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CCCCCCC 9.700 9546736;134724368;85036789;122391236 COCONUT:(CNP0247523);MiMeDB:(MMDBc0047614);CHEBI:(131663);SUPERNATURAL:(SN0049512);PUBCHEM:(9546736 134724368 85036789 122391236);LIPID:(PE(18:2_18:2)) 5371854882 740.523 923 15.384 731136614285227651 731118084894404506 12499 +1 1 0.064 0.094 -292.446 1.000 1.000 63.736 C31H41NO3 [M + H]+ C31H42NO3+ DHEJKONKJWLHGP InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34) 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC 9.500 122566 NORMAN:(NS00029229);PUBCHEM:(122566);DSSTox:(DTXSID7067661) 137439215618 476.316 923 15.385 731136621080000152 731118084936347550 12500 +1 1 0.032 0.032 -423.099 1.000 1.000 167.513 C28H37NO3 [M + H]+ C28H38NO3+ LUFOQBNRKIKXAQ InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3 CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC 8.300 5705757;2753470 COCONUT:(CNP0455674);PUBCHEM:(5705757 2753470) 2097154 436.285 923 15.388 731136611231774301 731118085003456418 12501 +1 1 0.544 0.544 -267.009 1.000 1.000 134.544 C25H35NO8 [M + H]+ C25H36NO8+ HIRXKHIOKGQMGG InChI=1S/C25H35NO8/c1-27-20-7-16(8-21(28-2)24(20)31-5)14-33-18-11-19(13-26-12-18)34-15-17-9-22(29-3)25(32-6)23(10-17)30-4/h7-10,18-19,26H,11-15H2,1-6H3 3,5-Bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine COC1=CC(=CC(=C1OC)OC)COC2CC(CNC2)OCC3=CC(=C(C(=C3)OC)OC)OC 2.600 53879379 PUBCHEM:(53879379) 2 478.244 923 15.390 731136767868058312 731118085041205158 12502 +1 1 0.093 0.163 -344.681 1.000 0.997 22.536 C42H82NO8P [M + Na]+ C42H82NNaO8P+ YGJFBNYJQXQTMU InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1 1-dodecanoyl-2-(11Z-docosenoyl)-glycero-3-phosphocholine CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC 13.700 52922152;52922153 MiMeDB:(MMDBc0045457);CHEBI:(178449);LIPIDMAPS:(LMGP01011335);PUBCHEM:(52922152 52922153) 3221225506 782.569 923 15.390 731136595914175919 731118085104119722 12503 +1 1 0.110 0.110 -221.567 1.000 1.000 120.280 C29H52N2O2 [M + H]+ C29H53N2O2+ WKAFQORJIGBOSK InChI=1S/C29H52N2O2/c1-3-5-7-9-11-13-15-17-19-24-28(32)30-26-22-21-23-27(26)31-29(33)25-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20,23-25H2,1-2H3,(H,30,32)(H,31,33) N-[2-(dodecanoylamino)cyclopenta-1,3-dien-1-yl]dodecanamide CCCCCCCCCCCC(=O)NC1=C(C=CC1)NC(=O)CCCCCCCCCCC 10.000 66796193 PUBCHEM:(66796193) 2 461.411 923 15.390 731136616910861957 731118085154451374 12504 +1 1 0.228 0.228 -354.090 1.000 1.000 136.070 C27H37NO3 [M + H]+ C27H38NO3+ IGSKUZPSGJBYMT InChI=1S/C27H37NO3/c1-21(2)10-8-11-22(3)12-9-13-23(4)18-19-28-27(30)15-7-6-14-24-16-17-25(29)26(20-24)31-5/h6-7,10,12,14-18,20,29H,8-9,11,13,19H2,1-5H3,(H,28,30) 5-(4'-hydroxy3'-methoxyphenyl)pentadienoic acid (E,E)-farnesylamide CC(=CCCC(=CCCC(=CCNC(=O)C=CC=CC1=CC(=C(C=C1)O)OC)C)C)C 7.100 86745991 PUBCHEM:(86745991) 2 424.285 924 15.392 731136659655014337 731118085234143158 12506 +1 1 0.610 0.610 -80.522 1.000 1.000 169.436 C21H35NO [M + H]+ C21H36NO+ OVIAKACTZLFBOR InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h7-8,12-13,15,18H,2-6,9-11,14,16-17,19-20H2,1H3 (2E,4E)-1-piperidin-1-ylhexadeca-2,4,9-trien-1-one CCCCCCC=CCCCC=CC=CC(=O)N1CCCCC1 6.400 155293300 NORMAN:(NS00097087);SUPERNATURAL:(SN0276190);PUBCHEM:(155293300) 1310722 318.280 924 15.393 731136661244655571 731118085292863418 12507 +1 1 0.094 0.094 -513.455 1.000 1.000 290.435 C35H53NO7 [M + H]+ C35H54NO7+ OBNXRYQHJAIQNO InChI=1S/C35H53NO7/c1-20(15-22(37)16-21(2)31(42)43)23-17-28(41)33(4)29-24(38)18-26-32(3,13-14-36-5)27(40)9-12-34(26)10-7-6-8-11-35(23,33)19-25(39)30(29)34/h16,20,22-24,26,28,36-38,41H,6-15,17-19H2,1-5H3,(H,42,43) 6-{4,7-dihydroxy-5,10-dimethyl-10-[2-(methylamino)ethyl]-11,21-dioxopentacyclo[12.5.3.0¹,⁵.0⁶,²².0⁹,¹⁴]docos-6(22)-en-2-yl}-4-hydroxy-2-methylhept-2-enoic acid CC(CC(C=C(C)C(=O)O)O)C1CC(C2(C13CCCCCC45CCC(=O)C(C4CC(C2=C5C(=O)C3)O)(C)CCNC)C)O 1.000 162828053;162828054 COCONUT:(CNP0091115);TeroMol:(TKC158279);PUBCHEM:(162828053 162828054) 10485762 600.390 924 15.394 731136703456131372 731118085334806462 12508 +1 1 0.726 0.726 -59.070 1.000 1.000 227.707 C23H35NO [M + H]+ C23H36NO+ VPLAVHOOGNSQTN InChI=1S/C23H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h8-11,17,20H,2-5,12-16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,8,10-trien-12-yn-1-one CCCCCC#CC=CC=CCCCCC=CC(=O)N1CCCCC1 6.800 162914004 COCONUT:(CNP0183069);SUPERNATURAL:(SN0396579);PUBCHEM:(162914004);LOTUS:(Q105290846 Q105290845) 271581186 342.280 924 15.396 731136622686418595 731118085397721026 12509 +1 1 0.351 0.351 -125.860 1.000 0.248 58.776 C20H20O5 [M + H]+ C20H21O5+ QFUXQRHAJWXPGP InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 Galbacin CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 4.100 154828075;101415308;51381166;51406927;51406928;102004863;11175182;234441;338287;442873;12310040;12310041 COCONUT:(CNP0253717);BloodExposome:(234441);CHEBI:(24);SUPERNATURAL:(SN0304225);KEGG:(C10616);MESH:(338287);PUBCHEM:(154828075 101415308 51381166 51406927 51406928 102004863 11175182 234441 338287 442873 12310040 12310041);DSSTox:(DTXSID80331985);LOTUS:(Q105219775 Q104396374 Q105219776 Q105219778 Q105219777 Q105219774 Q27105197 Q105219773 Q27260916);PUBMED:(null);KNAPSACK:(QFUXQRHAJWXPGP-UHFFFAOYSA-N) 137714729334 341.139 924 15.396 731136681033382072 731118085443858374 12510 +1 1 0.893 0.893 -103.188 1.000 1.000 165.990 C19H33NO [M + H]+ C19H34NO+ ARLNCELWGQDJPO InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3 1-[(2E,4E)-Tetradecadienoyl]Piperidine CCCCCCCCCC=CC=CC(=O)N1CCCCC1 6.300 21634290;11130083;71365554 COCONUT:(CNP0266874);SUPERNATURAL:(SN0013379);PUBCHEM:(21634290 11130083 71365554);DSSTox:(DTXSID90788961);LOTUS:(Q104917403);PUBMED:(null) 137710534722 292.264 924 15.396 731136662234511323 731118085489995722 12511 +1 1 0.649 0.793 -134.435 1.000 1.000 133.392 C22H39NO2 [M + H]+ C22H40NO2+ GRALDOVISFMWKP InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,15-16,24H,2-5,8,11-14,17-21H2,1H3,(H,23,25) (5Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,11,14-trienamide CCCCCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.800 155558297 LIPIDMAPS:(LMFA08040065);PUBCHEM:(155558297);PUBMED:(null) 2147483714 350.305 924 15.398 731136663534745591 731118085531938766 12512 +1 1 0.010 0.040 -492.594 1.000 1.000 100.892 C33H49NO7 [M + H]+ C33H50NO7+ GBDRWAMVZYSZPP InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41) CC(CCC(=O)NC(CC1=CC(=C(C=C1)O)O)C(=O)O)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C 5.500 163130762;163130763;156963136 COCONUT:(CNP0445744);HMDB:(HMDB0242407);MiMeDB:(MMDBc0057252);SUPERNATURAL:(SN0100968);PUBCHEM:(163130762 163130763 156963136) 1076887562 572.359 924 15.398 731136710347372896 731118085569687506 12513 +1 1 0.109 0.109 -317.071 1.000 0.972 51.814 C40H66N2O2 [M + H]+ C40H67N2O2+ PMEJFMNFYPPREA InChI=1S/C40H66N2O2/c1-32(2)13-8-15-34(5)17-10-18-36(7)21-22-38-29-37(20-11-19-35(6)16-9-14-33(3)4)30-39(31-38)40(43)41-23-12-24-42-25-27-44-28-26-42/h13-14,17,19,29,38-39H,7-12,15-16,18,20-28,30-31H2,1-6H3,(H,41,43) 5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide CC(=CCCC(=CCCC1=CC(CC(C1)C(=O)NCCCN2CCOCC2)CCC(=C)CCC=C(C)CCC=C(C)C)C)C 10.400 162436817;162436831 PUBCHEM:(162436817 162436831) 2 607.521 924 15.398 731136617791665807 731118085611630550 12514 +1 2 0.082 0.082 -234.638 0.214 0.524 14.658 C15H19N3O4S [M + H]+ C15H20N3O4S+ DBPWTNLIPYUOEJ InChI=1S/C15H19N3O4S/c1-12-14(23(20,21)17-8-10-22-11-9-17)15(19)18(16(12)2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3 Morpholine, 4-(antipyrinylsulfonyl)- CC1=C(C(=O)N(N1C)C2=CC=CC=C2)S(=O)(=O)N3CCOCC3 1.137 199660 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(199660);DSSTox:(DTXSID30196960) 137506062338 338.116 924 15.398 731136716252952984 731118085661962202 12515 +1 1 0.166 0.363 -257.101 1.000 1.000 114.978 C41H72NO8P [M + H]+ C41H73NO8P+ VIVOIHQVZSMABQ InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,39H,3-4,6,8-10,15-16,21-38,42H2,1-2H3,(H,45,46) (2-aminoethoxy)[3-(octadeca-9,12,15-trienoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN 8.500 134773197;52924422;75957421;54394287 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0137194);HMDB:(HMDB0009159);LIPIDMAPS:(LMGP02010721);SUPERNATURAL:(SN0391496);FooDB:(FDB026349);PUBCHEM:(134773197 52924422 75957421 54394287);PUBCHEMANNOTATIONDRUG:(null);LIPID:(PE(18:3_18:2)) 7032799242 738.507 924 15.400 731136618768938646 731118085708099550 12516 +1 1 0.101 0.101 -558.585 1.000 0.631 39.665 C46H65N3O3 [M + H]+ C46H66N3O3+ NTECZWWAUWPMAZ InChI=1S/C46H65N3O3/c1-3-5-7-9-11-13-15-17-19-25-31-50-40-33-39(34-41(35-40)51-32-26-20-18-16-14-12-10-8-6-4-2)38-52-42-36-45(43-27-21-23-29-47-43)49-46(37-42)44-28-22-24-30-48-44/h21-24,27-30,33-37H,3-20,25-26,31-32,38H2,1-2H3 4'-[3,5-Bis(dodecyloxy)benzyloxy]-2,2':6',2''-terpyridine CCCCCCCCCCCCOC1=CC(=CC(=C1)COC2=CC(=NC(=C2)C3=CC=CC=N3)C4=CC=CC=N4)OCCCCCCCCCCCC 14.700 101776542 PUBCHEM:(101776542) 2 708.512 924 15.400 731136670727977030 731118085754236898 12517 +1 1 0.899 0.899 -158.099 1.000 1.000 215.539 C26H39NO3 [M + H]+ C26H40NO3+ GMPNJJVIJHGHTQ InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2 8.300 73089757;11761449 COCONUT:(CNP0200260);SUPERNATURAL:(SN0109751);PUBCHEM:(73089757 11761449);LOTUS:(Q105012058 Q105012057) 271581186 414.301 924 15.402 731136775627520763 731118085800374246 12518 +1 1 0.216 0.216 -240.439 0.990 0.991 34.001 C24H47N5O2 [M + H]+ C24H48N5O2+ XXAQKFPHZGOEMA InChI=1S/C24H47N5O2/c1-4-7-8-9-10-11-12-13-14-27-21-22-29(24(27)31)20-17-25-15-18-28(19-16-25)23(30)26(5-2)6-3/h4-22H2,1-3H3 4-[2-(3-decyl-2-oxoimidazolidin-1-yl)ethyl]-N,N-diethylpiperazine-1-carboxamide CCCCCCCCCCN1CCN(C1=O)CCN2CCN(CC2)C(=O)N(CC)CC 4.100 154274578 PUBCHEM:(154274578) 2 438.380 924 15.403 731136671680084050 731118085875871726 12520 +1 1 0.046 0.046 -204.452 1.000 1.000 53.767 C20H37NO2 [M + H]+ C20H38NO2+ GDMZQNKKYVYOBJ InChI=1S/C20H38NO2/c1-4-21(5-2,6-3)15-16-23-20(22)19(17-11-7-8-12-17)18-13-9-10-14-18/h17-19H,4-16H2,1-3H3/q+1 Dipenine CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2 5.600 71810 NORMAN:(NS00046241);CHEBI:(31510);MESH:(71810);PUBCHEM:(71810);DSSTox:(DTXSID20165847 DTXSID2048797);PUBMED:(null) 137439215718 324.290 924 15.403 731136776244083462 731118085838122986 12519 +1 1 0.052 0.052 -424.786 1.000 1.000 169.410 C33H59N3O3 [M + K]+ C33H59KN3O3+ YQIYSDNENIVBIR InChI=1S/C33H59N3O3/c1-21(26(19-37)35-4)7-5-8-22-13-25-29-23(9-10-24(36-29)18-34-3)15-33-27(16-31(25,33)14-22)32(39)12-6-11-30(2,20-32)17-28(33)38/h21-29,34-39H,5-20H2,1-4H3 6-[6-hydroxy-4-methyl-5-(methylamino)hexyl]-19-methyl-11-[(methylamino)methyl]-10-azahexacyclo[17.3.1.0²,¹⁶.0⁴,⁸.0⁴,¹⁶.0⁹,¹⁴]tricosane-1,17-diol CC(CCCC1CC2C3C(CCC(N3)CNC)CC45C2(C1)CC4C6(CCCC(C6)(CC5O)C)O)C(CO)NC 4.100 163100281;163100282 COCONUT:(CNP0421086);SUPERNATURAL:(SN0457471);PUBCHEM:(163100281 163100282) 3145730 584.421 924 15.403 731136720073963939 731118085917814770 12521 +1 1 0.391 0.391 -335.043 1.000 1.000 72.716 C28H41NO4 [M + H]+ C28H42NO4+ ZEUFFCDZMMBNBG InChI=1S/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33) 15-Hete-DA CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O)O 6.100 53477517 BloodExposome:(53477517);CHEBI:(188286);LIPIDMAPS:(LMFA08020151);PUBCHEM:(53477517) 2151677986 456.311 924 15.404 731138005712038016 731118085955563510 12522 +1 1 -Infinity -Infinity -599.791 1.000 1.000 18.125 C44H80N4O5 [M + K]+ C44H80KN4O5+ ILSAHNWGAFZXCW InChI=1S/C44H80N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-32-41(50)47-35-27-30-39(47)43(52)45-34-26-25-29-38(37-49)46-44(53)40-31-28-36-48(40)42(51)33-24-22-20-18-16-14-12-10-8-6-4-2/h37-40H,3-36H2,1-2H3,(H,45,52)(H,46,53) myristoyl-DL-Pro-DL-Lys(1)-al.myristoyl-DL-Pro-(1) CCCCCCCCCCCCCC(=O)N1CCCC1C(=O)NCCCCC(C=O)NC(=O)C2CCCN2C(=O)CCCCCCCCCCCCC 12.100 140822086 PUBCHEM:(140822086) 2 783.573 924 15.404 731136629258893046 731118086068809726 12524 +1 1 0.045 0.045 -297.559 1.000 0.876 5.319 C22H39NO2 [M + Na]+ C22H39NNaO2+ HOLZCMFSCBLOLX InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(23)25/h18-19H,2-17,20H2,1H3 1-Octadecyl-1H-pyrrole-2,5-dione CCCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O 7.304 87118 NORMAN:(NS00025737);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(87118);DSSTox:(DTXSID50169838);PUBMED:(null) 137506324546 372.288 924 15.407 731136624171202222 731118086152695814 12527 +1 1 0.153 0.153 -191.252 0.995 0.982 40.202 C24H30O2 [M + Na]+ C24H30NaO2+ WTWZFOPHJSERHR InChI=1S/C24H30O2/c1-18(2)8-7-9-19(3)12-15-22-23(25)16-21(17-24(22)26)14-13-20-10-5-4-6-11-20/h4-6,8,10-12,16-17,25-26H,7,9,13-15H2,1-3H3 3,5-Dihydroxy-4-Geranylbibenzyl CC(=CCCC(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C)C 7.200 69713304;14060723 COCONUT:(CNP0319500);TeroMol:(TKC023486);SUPERNATURAL:(SN0419889);PUBCHEM:(69713304 14060723);LOTUS:(Q105312841 Q105312839);PUBMED:(null);KNAPSACK:(WTWZFOPHJSERHR-UHFFFAOYSA-N) 279969874 373.214 924 15.407 731136780128009001 731118086106558466 12526 +1 1 0.079 0.079 -248.925 1.000 1.000 123.755 C21H36N6O4 [M + H]+ C21H37N6O4+ UTUULFZAGSDDAH InChI=1S/C21H36N6O4/c1-5-31-20(29)24-19(27-10-12-30-13-11-27)23-17(14-16(2)3)18(28)25-21(15-22)6-8-26(4)9-7-21/h16-17H,5-14H2,1-4H3,(H,25,28)(H,23,24,29) ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate CCOC(=O)NC(=NC(CC(C)C)C(=O)NC1(CCN(CC1)C)C#N)N2CCOCC2 1.200 69417756 PUBCHEM:(69417756) 2 437.288 924 15.407 731136629804152578 731118086194638858 12528 +1 1 0.149 0.149 -261.876 1.000 0.713 140.423 C34H40O11 [M + H]+ C34H41O11+ WCANMRDCBZNWSJ InChI=1S/C34H40O11/c1-9-16(2)28(39)44-27-23(43-17(3)35)25-30(4)12-10-20(36)31(5,29(40)41-8)24(30)22(37)26(38)33(25,7)34-21(45-34)14-19(32(27,34)6)18-11-13-42-15-18/h10-13,15-16,19,21,23,25,27,37H,9,14H2,1-8H3 methyl 9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-8-[(2-methylbutanoyl)oxy]-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-15-carboxylate CCC(C)C(=O)OC1C(C2C3(C=CC(=O)C(C3=C(C(=O)C2(C45C1(C(CC4O5)C6=COC=C6)C)C)O)(C)C(=O)OC)C)OC(=O)C 3.700 42615463;163188579;15519798;162955341;73197344;11061178 COCONUT:(CNP0226293);TeroMol:(TKC063758);SUPERNATURAL:(SN0406243);PUBCHEM:(42615463 163188579 15519798 162955341 73197344 11061178);LOTUS:(Q105301268) 279969794 625.266 924 15.407 731136790982867836 731118086240776206 12529 +1 1 0.067 0.067 -311.665 1.000 0.997 51.148 C34H40O11 [M + Na]+ C34H40NaO11+ WCANMRDCBZNWSJ InChI=1S/C34H40O11/c1-9-16(2)28(39)44-27-23(43-17(3)35)25-30(4)12-10-20(36)31(5,29(40)41-8)24(30)22(37)26(38)33(25,7)34-21(45-34)14-19(32(27,34)6)18-11-13-42-15-18/h10-13,15-16,19,21,23,25,27,37H,9,14H2,1-8H3 methyl 9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-8-[(2-methylbutanoyl)oxy]-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-15-carboxylate CCC(C)C(=O)OC1C(C2C3(C=CC(=O)C(C3=C(C(=O)C2(C45C1(C(CC4O5)C6=COC=C6)C)C)O)(C)C(=O)OC)C)OC(=O)C 3.700 42615463;163188579;15519798;162955341;73197344;11061178 COCONUT:(CNP0226293);TeroMol:(TKC063758);SUPERNATURAL:(SN0406243);PUBCHEM:(42615463 163188579 15519798 162955341 73197344 11061178);LOTUS:(Q105301268) 279969794 647.248 924 15.408 731136643163010887 731118086278524946 12530 +1 1 0.002 0.002 -481.513 1.000 0.839 89.176 C45H70N2O4 [M + H]+ C45H71N2O4+ FQZDYOVZAYTTFM InChI=1S/C45H70N2O4/c1-7-13-31-27-33(15-9-3)41(34(28-31)16-10-4)45(37-19-23-39(24-20-37)50-43(46)48,38-21-25-40(26-22-38)51-44(47)49)42-35(17-11-5)29-32(14-8-2)30-36(42)18-12-6/h27-30,37-40H,7-26H2,1-6H3,(H2,46,48)(H2,47,49) [4-[(4-Carbamoyloxycyclohexyl)-bis(2,4,6-tripropylphenyl)methyl]cyclohexyl] carbamate CCCC1=CC(=C(C(=C1)CCC)C(C2CCC(CC2)OC(=O)N)(C3CCC(CC3)OC(=O)N)C4=C(C=C(C=C4CCC)CCC)CCC)CCC 13.400 66879119 PUBCHEM:(66879119) 2 703.541 924 15.408 731136644912035666 731118086320467990 12531 +1 1 0.102 0.102 -455.644 1.000 1.000 115.356 C36H53NO7 [M + H]+ C36H54NO7+ DPIUYTPGQBRNHI InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41) 18-hydroxy-9-methoxy-3,6,19,24-tetramethyl-20-(3-methylbut-1-en-1-yl)-7-methylidene-21,26-dioxa-16-azabicyclo[13.10.3]octacosa-3,5,15(28),24-tetraene-17,22,27-trione CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C 5.500 163097402;85220076;119080539;119080541;152772169;10651394;10746321 COCONUT:(CNP0418528);SUPERNATURAL:(SN0071875);PUBCHEM:(163097402 85220076 119080539 119080541 152772169 10651394 10746321);LOTUS:(Q104986524 Q104986526) 271581186 612.390 924 15.408 731136839498382702 731118086362411034 12532 +1 1 0.018 0.018 -444.913 1.000 1.000 141.287 C33H48N2O2 [M + H]+ C33H49N2O2+ IKAVOWKFORLLFA InChI=1S/C33H48N2O2/c1-21(35(6)7)23-15-17-30(4)25-14-13-24-29(2,3)26(34-28(37)22-11-9-8-10-12-22)16-18-32(24)20-33(25,32)27(36)19-31(23,30)5/h8-12,21,23-26H,13-20H2,1-7H3,(H,34,37) N-{15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzamide CC(C1CCC2(C1(CC(=O)C34C2CCC5C3(C4)CCC(C5(C)C)NC(=O)C6=CC=CC=C6)C)C)N(C)C 6.600 101603149;162973396;162973397;13970429 COCONUT:(CNP0245030);TeroMol:(TKC181704 TKC181705 TKC181703);SUPERNATURAL:(SN0147711);PUBCHEM:(101603149 162973396 162973397 13970429);LOTUS:(Q105114249) 279969794 505.380 924 15.408 731136631230215949 731118086400159774 12533 +1 1 0.084 0.084 -286.633 1.000 0.928 50.746 C34H46O7 [M + Na]+ C34H46NaO7+ ULPOMODIEOQMFC InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3 25Xi-Neoboutomelleron-26-Al CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)C=O)OC(=O)C)OC(=O)C)C 6.300 75288446;88567163;49819982;57332098 COCONUT:(CNP0079488);SUPERNATURAL:(SN0373684);PUBCHEM:(75288446 88567163 49819982 57332098);LOTUS:(Q105275264);PUBMED:(null) 271581250 589.314 924 15.408 731136635894282009 731118086479851558 12535 +1 1 0.015 0.015 -272.916 0.331 0.293 64.760 C29H52N6O8 [M + H]+ C29H53N6O8+ FOEALJXHUWJTHJ InChI=1S/C29H52N6O8/c36-24-12-13-25(37)31-20-8-3-4-10-22-34(42)28(40)16-15-27(39)33-21-9-5-11-23-35(43)29(41)17-14-26(38)32-19-7-2-1-6-18-30-24/h42-43H,1-23H2,(H,30,36)(H,31,37)(H,32,38)(H,33,39) Desferrioxamine X6 C1CCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCCNC(=O)CCC(=O)NCC1)O)O -1.200 139583941 COCONUT:(CNP0338309);SUPERNATURAL:(SN0091025);PUBCHEM:(139583941);LOTUS:(Q75069534) 271581186 613.393 924 15.408 731136642705831739 731118086525988906 12536 +1 1 0.040 0.040 -576.426 1.000 0.499 183.654 C34H49NO7 [M + H]+ C34H50NO7+ ZHXRKIOMRQJQIB InChI=1S/C34H49NO7/c1-42-34-18-24-11-14-32(40)28(13-10-23(7-4-16-37)29(24)20-33(34)41)31(39)8-2-5-22(6-3-15-36)26-17-25-9-12-27(38)19-30(25)35-21-26/h18,20,22-23,25-26,28,30-31,35-37,39,41H,2-9,11-12,14-17,19,21H2,1H3 3-{1,8-dihydroxy-8-[2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-6,7,8,11-tetrahydro-5H-benzo[9]annulen-8-yl]octan-4-yl}-decahydroquinolin-7-one COC1=C(C=C2C(C#CC(C(=O)CCC2=C1)C(CCCC(CCCO)C3CC4CCC(=O)CC4NC3)O)CCCO)O 3.300 162831409;162831410;162831411 COCONUT:(CNP0093806);SUPERNATURAL:(SN0470847);PUBCHEM:(162831409 162831410 162831411) 3145730 584.359 924 15.408 731136748863666777 731118086437908514 12534 +1 1 0.026 0.026 -359.974 1.000 0.903 25.491 C25H32O8 [M + K]+ C25H32KO8+ HOKPFFGRILZRLX InChI=1S/C25H32O8/c1-10(2)16(26)14-18(28)12(20(30)24(5,6)22(14)32)9-13-19(29)15(17(27)11(3)4)23(33)25(7,8)21(13)31/h10-11,28-31H,9H2,1-8H3 Japonicin A CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O 3.500 356268 COCONUT:(CNP0353497);SUPERNATURAL:(SN0131144 SN0212752);MESH:(356268);PUBCHEM:(356268);LOTUS:(Q105155718 Q105031341);PUBMED:(null) 271581254 499.174 925 15.409 731136676457396362 731118086563737646 12537 +1 1 0.921 0.921 -187.588 1.000 1.000 134.462 C25H37NO3 [M + H]+ C25H38NO3+ KESXSTIZZYHNCT InChI=1S/C25H37NO3/c1-21(2)19-26-25(27)15-13-11-9-7-5-3-4-6-8-10-12-14-22-16-17-23-24(18-22)29-20-28-23/h11-14,16-18,21H,3-10,15,19-20H2,1-2H3,(H,26,27) (3E,13E)-14-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)tetradeca-3,13-dienamide CC(C)CNC(=O)CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.400 10905431 PUBCHEM:(10905431) 2 400.285 925 15.410 731136672959346786 731118086614069298 12538 +1 2 0.140 0.140 -209.923 0.028 0.027 31.068 C44H64O2 [M + K]+ C44H64KO2+ BEDRRXQRDZROJI InChI=1S/C44H64O2/c1-15-30(24-33-26-35(42(6,7)8)28-38(40(33)46)44(12,13)14)29(2)36-23-19-18-21-31(36)20-16-17-22-32-25-34(41(3,4)5)27-37(39(32)45)43(9,10)11/h17-19,21-23,25-30,45-46H,15-16,20,24H2,1-14H3 2,4-Ditert-butyl-6-[3-[2-[4-(3,5-ditert-butyl-2-hydroxyphenyl)but-3-enyl]phenyl]-2-ethylbutyl]phenol CCC(CC1=C(C(=CC(=C1)C(C)(C)C)C(C)(C)C)O)C(C)C2=CC=CC=C2CCC=CC3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)O 14.600 123968193 PUBCHEM:(123968193) 2 663.454 925 15.411 731136650117166968 731118086689566774 12539 +1 1 0.913 0.913 -62.657 1.000 1.000 51.684 C24H33NO3 [M + H]+ C24H34NO3+ FPMPOFBEYSSYDQ InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) Guineensine CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.800 6442405;179663 COCONUT:(CNP0250992);HMDB:(HMDB0302876);CHEBI:(181825);SUPERNATURAL:(SN0091993);MESH:(6442405);FooDB:(FDB006627);PUBCHEM:(6442405 179663);DSSTox:(DTXSID801336042);LOTUS:(Q104999276 Q27940456);GNPS:(CCMSLIB00000848948);PUBMED:(null) 138247409774 384.254 925 15.414 731136646472316765 731118086744092730 12541 +1 1 0.537 0.537 -33.990 1.000 1.000 64.514 C21H44O5 [M + H]+ C21H45O5+ XGJLRCKXPUPYKH InChI=1S/C21H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-14-23-16-18-25-20-21-26-19-17-24-15-13-22/h22H,2-21H2,1H3 3,6,9,12-Tetraoxapentacosan-1-ol CCCCCCCCCCCCCOCCOCCOCCOCCO 4.761 70251 NORMAN:(NS00039514);PUBCHEM:(70251);DSSTox:(DTXSID5048059) 137439215618 377.327 925 15.415 731136677577275541 731118086781841470 12542 +1 1 0.463 0.463 -113.281 1.000 1.000 131.946 C18H33NO [M + H]+ C18H34NO+ AGJAUFUNZWHLKE InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20) Tetradeca-2E,4E-Dienoic Acid Isobutylamide CCCCCCCCCC=CC=CC(=O)NCC(C)C 6.600 85248609;10731388 COCONUT:(CNP0131538);SUPERNATURAL:(SN0004912);PUBCHEM:(85248609 10731388);LOTUS:(Q104911804 Q103816095);PUBMED:(null) 271581250 280.264 925 15.415 731136681255680195 731118086832173122 12543 +1 1 0.079 0.141 -404.704 1.000 0.998 12.032 C25H37NO3 [M + Na]+ C25H37NNaO3+ PUDNSLDTUHTGSL InChI=1S/C25H37NO3/c1-15(2)14-26-19-12-20(27)23(29)18(22(19)28)13-25(6)17(4)10-11-24(5)16(3)8-7-9-21(24)25/h12,15,17,21,26,28H,3,7-11,13-14H2,1-2,4-6H3 3-[[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(2-methylpropylamino)cyclohexa-3,5-diene-1,2-dione CC1CCC2(C(C1(C)CC3=C(C(=CC(=O)C3=O)NCC(C)C)O)CCCC2=C)C 5.800 101245402;14286427;14286428;10453558;11741671 COCONUT:(CNP0296630);TeroMol:(TKC026625 TKC102655 TKC026610);SUPERNATURAL:(SN0127917 SN0295259);PUBCHEM:(101245402 14286427 14286428 10453558 11741671);LOTUS:(Q105029627 Q105029626 Q105215023);PUBMED:(null) 279969858 422.267 925 15.416 731136650905696141 731118086911864906 12545 +1 1 0.027 0.027 -157.838 1.000 1.000 115.322 C14H34N4 [M + Na]+ C14H34N4Na+ PGMIWVSHZMWSSI InChI=1S/C14H34N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h15-18H,3-14H2,1-2H3 N(1), N(12)-diethylspermine CCNCCCNCCCCNCCCNCC 0.700 163321853;4283;54758654 PUBCHEMANNOTATIONBIO:(null);METACYC:(CPD0-1684);CHEBI:(90282);MESH:(4283 54758654);PUBCHEM:(163321853 4283 54758654);DSSTox:(DTXSID50976862);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137489287270 281.267 925 15.416 731136681519921356 731118086874116166 12544 +1 1 0.591 0.591 -24.152 0.999 0.997 37.022 C21H44O5 [M + H3N + H]+ C21H48NO5+ XGJLRCKXPUPYKH InChI=1S/C21H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-14-23-16-18-25-20-21-26-19-17-24-15-13-22/h22H,2-21H2,1H3 3,6,9,12-Tetraoxapentacosan-1-ol CCCCCCCCCCCCCOCCOCCOCCOCCO 4.761 70251 NORMAN:(NS00039514);PUBCHEM:(70251);DSSTox:(DTXSID5048059) 137439215618 394.353 925 15.416 731136647818688360 731118086953807950 12546 +1 1 0.066 0.066 -218.948 1.000 0.999 67.512 C25H32O8 [M + Na]+ C25H32NaO8+ HXQVKUNNQKFQCD InChI=1S/C25H32O8/c1-12-16(20(28-5)14(3)22(30-7)18(12)24(26)32-9)11-17-13(2)19(25(27)33-10)23(31-8)15(4)21(17)29-6/h11H2,1-10H3 Methyl 5-[(2,4-dimethoxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-2,4-dimethoxy-3,6-dimethylbenzoate CC1=C(C(=C(C(=C1C(=O)OC)OC)C)OC)CC2=C(C(=C(C(=C2OC)C)OC)C(=O)OC)C 4.900 10504168 PUBCHEM:(10504168) 2 483.199 925 15.418 731136650867947394 731118086991556690 12547 +1 1 -Infinity -Infinity -616.532 1.000 0.999 20.698 C42H80N4O5 [M + K]+ C42H80KN4O5+ RXXSPKYFIPDWMJ InChI=1S/C42H80N4O5/c1-5-7-25-31-45(3)39(47)29-23-19-15-11-9-13-17-21-27-35(43)33-37-41(49)42(50)38(51-37)34-36(44)28-22-18-14-10-12-16-20-24-30-40(48)46(4)32-26-8-6-2/h5-6,35-38,41-42,49-50H,1-2,7-34,43-44H2,3-4H3 12-amino-13-[5-[(2R)-2-amino-13-[methyl(pent-4-enyl)amino]-13-oxotridecyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-N-pent-4-enyltridecanamide CN(CCCC=C)C(=O)CCCCCCCCCCC(CC1C(C(C(O1)CC(CCCCCCCCCCC(=O)N(C)CCCC=C)N)O)O)N 8.100 89018689 PUBCHEM:(89018689) 2 759.574 925 15.420 731136651702613905 731118087079637082 12549 +1 1 0.042 0.042 -558.344 1.000 0.993 35.984 C43H70N2O4 [M + H]+ C43H71N2O4+ DAOCHMZLZYMAKV InChI=1S/C43H70N2O4/c1-49-42-26-35-15-17-36(46)27-40(47)39-24-30(12-8-11-29-9-4-2-5-10-29)21-32(22-31-19-20-45-43(44)25-31)23-34(39)16-18-37(38(35)28-41(42)48)33-13-6-3-7-14-33/h29-35,37-39,41-43,45,48H,2-15,17,19-28,44H2,1H3 20-[(2-Aminopiperidin-1-ium-4-yl)methyl]-4-cyclohexyl-18-(3-cyclohexylpropyl)-7-hydroxy-8-methoxytricyclo[14.5.0.05,10]henicos-2-yne-13,15-dione COC1CC2CCC(=O)CC(=O)C3CC(CC(CC3C#CC(C2CC1O)C4CCCCC4)CC5CCNC(C5)N)CCCC6CCCCC6 9.800 163126743;163126744;163126745;163126746 COCONUT:(CNP0443198);SUPERNATURAL:(SN0071710);PUBCHEM:(163126743 163126744 163126745 163126746) 3145730 679.541 925 15.420 731136652126238620 731118087029305430 12548 +1 1 0.772 0.772 -103.724 1.000 1.000 220.658 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 925 15.422 731136652889601959 731118087167717474 12551 +1 1 0.929 0.929 -109.095 1.000 1.000 81.149 C24H35NO3 [M + H]+ C24H36NO3+ CXZMPFWKQFDYFJ InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,12-dienamide CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 6.716 162940511 COCONUT:(CNP0210755);SUPERNATURAL:(SN0058651);PUBCHEM:(162940511);LOTUS:(Q104972196 Q104972195) 271581186 386.269 926 15.425 731136665107609625 731118087205466214 12552 +1 1 0.029 0.029 -473.316 0.920 0.265 94.619 C24H38N2O3 [M + H]+ C24H39N2O3+ BXNNUSQOCFEPRR InChI=1S/C24H38N2O3/c1-4-6-13-22(27)26(18-7-5-2)23(19-14-16-21(29-3)17-15-19)24(28)25-20-11-9-8-10-12-20/h14-17,20,23H,4-13,18H2,1-3H3,(H,25,28) CCCCC(=O)N(CCCC)C(C1=CC=C(C=C1)OC)C(=O)NC2CCCCC2 5.200 163122270 COCONUT:(CNP0440314);SUPERNATURAL:(SN0038192);PUBCHEM:(163122270) 3145730 403.294 926 15.429 731136669633263664 731118087247409258 12553 +1 1 0.532 0.532 -197.441 1.000 0.998 65.459 C19H19NO3 [M + H]+ C19H20NO3+ OPOVUMHLMNPXPL InChI=1S/C19H19NO3/c21-18-14-7-3-2-6-13(14)8-9-16-17(18)15(12-23-16)19(22)20-10-4-1-5-11-20/h2-3,6-7,12H,1,4-5,8-11H2 Piperidine, 1-((9,10-dihydro-4-oxo-4H-benzo(4,5)cyclohepta(1,2-b)furan-3-yl)carbonyl)- C1CCN(CC1)C(=O)C2=COC3=C2C(=O)C4=CC=CC=C4CC3 3.100 3068507 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3068507);DSSTox:(DTXSID00232405) 137506062338 310.144 926 15.430 731136655846586294 731118087285157998 12554 +1 1 0.322 0.377 -206.883 1.000 1.000 174.338 C23H39NO2 [M + H]+ C23H40NO2+ HTNMZCWZEMNFCR InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22(2)25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26) N-(2-hydroxypropyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)O 5.800 5283424;101665771;101665772;10361237;49824026;44299291 COCONUT:(CNP0144638);LIPIDMAPS:(LMFA08020041);SUPERNATURAL:(SN0135018);PUBCHEM:(5283424 101665771 101665772 10361237 49824026 44299291);PUBMED:(null) 2150629442 362.306 926 15.431 731136661211101132 731118087322906738 12555 +1 1 0.157 0.157 -293.579 1.000 1.000 65.642 C25H37NO4 [M + H]+ C25H38NO4+ AQOKCDNYWBIDND InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30) 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl]-N-ethylhept-5-enamide CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O 4.209 21881151;58756327;124828085;144057400;52193994;52193995;52193996;52193997;52194208;52224372;52224373;52224374;52224375;157470391;6505201;53393954;53394382;87101983;94439212;5311027;129606064;129626535;134688800;134689371;134715405;137833622;58225246;101567944;124224894;124224895;124224896;124351358;74889432;95566259;59086791;66509082;66676176;66676177;94862321;140665332;70654010;70654012;70658597;92131734;92449974;91571141;73265281;73357574;129379906;89183910;71684680;131632373;123932006;123976161;68025727;68026172;68184482;123153840;123378251;127909;46780805;46930987;93971957;93971958;93971959;91388904;90123685;54772197;71009348;71313969;44208953;57496742;57912520 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0125010);NORMAN:(NS00007742 NS00100013);HMDB:(HMDB0015041 HMDB0244702);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(127909 5311027);CHEBI:(51230 182030 94456 140470);SUPERNATURAL:(SN0012695);MESH:(5311027);PUBCHEM:(21881151 58756327 124828085 144057400 52193994 52193995 52193996 52193997 52194208 52224372 52224373 52224374 52224375 157470391 6505201 53393954 53394382 87101983 94439212 5311027 129606064 129626535 134688800 134689371 134715405 137833622 58225246 101567944 124224894 124224895 124224896 124351358 74889432 95566259 59086791 66509082 66676176 66676177 94862321 140665332 70654010 70654012 70658597 92131734 92449974 91571141 73265281 73357574 129379906 89183910 71684680 131632373 123932006 123976161 68025727 68026172 68184482 123153840 123378251 127909 46780805 46930987 93971957 93971958 93971959 91388904 90123685 54772197 71009348 71313969 44208953 57496742 57912520);DSSTox:(DTXSID30895042 DTXSID70870030);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137563996270 416.280 926 15.431 731136662721050592 731118087436152954 12558 +1 1 0.082 0.081 -452.548 1.000 0.999 18.289 C27H43N3O3 [M + H]+ C27H44N3O3+ NGFCHJFFQQLJLA InChI=1S/C27H43N3O3/c1-17(25(33)29-16-19-9-7-8-14-28-19)20-10-12-27(6)13-11-21(18(2)23(27)24(20)32)30-22(31)15-26(3,4)5/h7-9,14,17-18,20-21,23-24,32H,10-13,15-16H2,1-6H3,(H,29,33)(H,30,31) N-[8-hydroxy-1,4a-dimethyl-7-(1-{[(pyridin-2-yl)methyl]carbamoyl}ethyl)-decahydronaphthalen-2-yl]-3,3-dimethylbutanamide CC1C(CCC2(C1C(C(CC2)C(C)C(=O)NCC3=CC=CC=N3)O)C)NC(=O)CC(C)(C)C 4.000 28962639;28962640;74578572;162812501;162812502;45361424 COCONUT:(CNP0065516);TeroMol:(TKC155560 TKC155558 TKC155557 TKC155559);SUPERNATURAL:(SN0244660);PUBCHEM:(28962639 28962640 74578572 162812501 162812502 45361424) 11534338 458.338 926 15.431 731136671902382167 731118087473901694 12559 +1 1 -Infinity -Infinity -445.419 1.000 0.132 33.476 C22H38FNO4 [M + K]+ C22H38FKNO4+ FFQYMGUWPBFKNL InChI=1S/C22H38FNO4/c23-16-8-6-4-2-1-3-5-7-9-17-28-20-12-10-19(11-13-20)14-15-22(24,18-25)21(26)27/h10-13,21,25-27H,1-9,14-18,24H2 2-Amino-2-[2-[4-(11-fluoroundecoxy)phenyl]ethyl]propane-1,1,3-triol C1=CC(=CC=C1CCC(CO)(C(O)O)N)OCCCCCCCCCCCF 4.000 22073342 PUBCHEM:(22073342) 2 438.241 926 15.432 731136664541378567 731118087553593478 12561 +1 1 0.088 0.088 -323.460 1.000 0.029 47.264 C25H38N2O3 [M + H]+ C25H39N2O3+ OCWNJKXTVWVEMV InChI=1S/C25H38N2O3/c28-21(13-26-22(29)24-7-15-1-16(8-24)3-17(2-15)9-24)14-27-23(30)25-10-18-4-19(11-25)6-20(5-18)12-25/h15-21,28H,1-14H2,(H,26,29)(H,27,30) N,N'-(2-Hydroxy-1,3-propanediyl)bistricyclo(3.3.1.1(sup 3,7))decane-1-carboxamide C1C2CC3CC1CC(C2)(C3)C(=O)NCC(CNC(=O)C45CC6CC(C4)CC(C6)C5)O 3.400 3071720 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3071720);DSSTox:(DTXSID70160660) 137506062338 415.294 926 15.433 731136676360927361 731118087591342218 12562 +1 1 0.019 0.025 -703.359 0.994 0.954 19.057 C29H48N2O3 [M + H]+ C29H49N2O3+ JGVUURLOQKRQKQ InChI=1S/C29H48N2O3/c1-8-17(2)27(33)31-25-14-16-29(6)23-13-15-28(5)21(18(3)30-7)11-12-22(28)20(23)9-10-24(29)26(25)34-19(4)32/h8,18,20-26,30H,9-16H2,1-7H3,(H,31,33) Sarcovagine C CC=C(C)C(=O)NC1CCC2(C(C1OC(=O)C)CCC3C2CCC4(C3CCC4C(C)NC)C)C 6.000 163021470;102477072;25033601 COCONUT:(CNP0298075);SUPERNATURAL:(SN0165137);PUBCHEM:(163021470 102477072 25033601);LOTUS:(Q105127739);PUBMED:(null) 271581250 473.374 926 15.433 731136685970077922 731118087629090958 12563 +1 1 0.733 0.778 -91.402 1.000 1.000 140.048 C23H39NO [M + H]+ C23H40NO+ YLFLZSQBPHMIBS InChI=1S/C23H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)24-22-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3,(H,24,25) N-propylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC 6.900 5283394;5362677;89973394;534483;149250927 CHEBI:(191251);LIPIDMAPS:(LMFA08020009);PUBCHEM:(5283394 5362677 89973394 534483 149250927);PUBMED:(null) 2147483746 346.311 926 15.434 731136678160283806 731118087666839698 12564 +1 1 0.443 0.443 -301.056 0.704 0.922 53.521 C35H34N4O6 [M + H]+ C35H35N4O6+ IZBYDOOBUBUMPF InChI=1S/C35H34N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,13-16H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45) CC1=C(C2=NC1=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C)CCC(=O)O)C(=C3C)C=C)CCC(=O)O 1.000 163138790 COCONUT:(CNP0450837);SUPERNATURAL:(SN0159154);PUBCHEM:(163138790) 3145730 607.256 926 15.434 731136787702922072 731118087704588438 12565 +1 2 0.111 0.111 -326.236 0.019 0.882 12.329 C42H72O10 [M + H]+ C42H73O10+ LWAMNQDKZVOTJR InChI=1S/C42H72O10/c1-9-32(43)22-35-27(4)18-20-42(51-35)25-37-30(7)36(52-42)23-34(45)31(21-26(2)3)15-13-11-10-12-14-19-41(8,49)38(46)24-33(44)29(6)40(48)28(5)16-17-39(47)50-37/h13,15-17,26-33,35-38,40,43-44,46,48-49H,9-12,14,18-25H2,1-8H3 7,9,11,12-tetrahydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)-2,24-dioxaspiro[bicyclo[21.3.1]heptacosane-25,2'-oxane]-4,18-diene-3,21-dione CCC(CC1C(CCC2(O1)CC3C(C(O2)CC(=O)C(C=CCCCCCC(C(CC(C(C(C(C=CC(=O)O3)C)O)C)O)O)(C)O)CC(C)C)C)C)O 6.900 101616487;162909512;15139723;72746035 COCONUT:(CNP0178230);SUPERNATURAL:(SN0216960);PUBCHEM:(101616487 162909512 15139723 72746035) 3145730 737.524 926 15.436 731136664574933006 731118087750725786 12566 +1 1 0.085 0.085 -320.444 0.996 0.898 36.507 C36H42O12 [M + Na]+ C36H42NaO12+ HYBVUMXOGTUDNH InChI=1S/C36H42O12/c1-9-18(2)29(41)46-31-33(6)17-36(48-20(4)38)34(7,24(33)14-25(39)43-8)23-10-12-32(5)26(22(23)15-35(31,36)47-19(3)37)27(40)30(42)45-28(32)21-11-13-44-16-21/h9,11,13,16,24,28,31,40H,10,12,14-15,17H2,1-8H3 Trichagmalin A CC=C(C)C(=O)OC1C2(CC3(C1(CC4=C(C3(C2CC(=O)OC)C)CCC5(C4=C(C(=O)OC5C6=COC=C6)O)C)OC(=O)C)OC(=O)C)C 3.300 102518183;51040048;162875696;75604079;91825560 COCONUT:(CNP0140824);TeroMol:(TKC096033 TKC063534);CHEBI:(68359);SUPERNATURAL:(SN0138593);PUBCHEM:(102518183 51040048 162875696 75604079 91825560);LOTUS:(Q27136856) 279969826 689.259 926 15.437 731136673873705076 731118087788474526 12567 +1 1 0.126 0.126 -338.099 1.000 0.968 112.916 C36H42O12 [M + H]+ C36H43O12+ HYBVUMXOGTUDNH InChI=1S/C36H42O12/c1-9-18(2)29(41)46-31-33(6)17-36(48-20(4)38)34(7,24(33)14-25(39)43-8)23-10-12-32(5)26(22(23)15-35(31,36)47-19(3)37)27(40)30(42)45-28(32)21-11-13-44-16-21/h9,11,13,16,24,28,31,40H,10,12,14-15,17H2,1-8H3 Trichagmalin A CC=C(C)C(=O)OC1C2(CC3(C1(CC4=C(C3(C2CC(=O)OC)C)CCC5(C4=C(C(=O)OC5C6=COC=C6)O)C)OC(=O)C)OC(=O)C)C 3.300 102518183;51040048;162875696;75604079;91825560 COCONUT:(CNP0140824);TeroMol:(TKC096033 TKC063534);CHEBI:(68359);SUPERNATURAL:(SN0138593);PUBCHEM:(102518183 51040048 162875696 75604079 91825560);LOTUS:(Q27136856) 279969826 667.277 926 15.437 731136700570450197 731118087834611874 12568 +1 1 0.059 0.059 -229.736 1.000 1.000 123.111 C29H50N2O2 [M + H]+ C29H51N2O2+ SMEIBKQQBOLIMJ InChI=1S/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3 (2S,3S,5S,8R,9S,10S,13S,14S,16S,17S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol CC12CCC3C(C1CC(C2O)N4CCCCC4)CCC5C3(CC(C(C5)O)N6CCCCC6)C 5.400 20525615;21120459;97052245;97052246;146156992;75530426;100912011;100912012;100912013;100912014;70542633;99565219;99565220;54312959;131632411;140329088;114657;133655438;122130783;11826634;57285168;138107829 NORMAN:(NS00052353);PUBCHEM:(20525615 21120459 97052245 97052246 146156992 75530426 100912011 100912012 100912013 100912014 70542633 99565219 99565220 54312959 131632411 140329088 114657 133655438 122130783 11826634 57285168 138107829);DSSTox:(DTXSID80928910) 137439215618 459.395 926 15.438 731136751275391597 731118087872360614 12569 +1 2 0.102 0.124 -172.373 0.013 0.086 101.507 C34H47NO10 [M + K]+ C34H47KNO10+ PHDZNMWTZQPAEW InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3 Indaconitine CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC 1.300 118701202;154831961;124605163;124870677;5100366;5281276;129607048;134715411;102004410;124225868;124225869;124225870;124225871;162860967;162860968;162860969;162860970;20054947;156594862;146158910;92044467;60208143;131673788;132471341;20573;441740;122173254;122362192;49874173;138107404 COCONUT:(CNP0123995);TeroMol:(TKC163676 TKC163672 TKC163673 TKC163671 TKC163670 TKC163675 TKC163677 TKC163674 TKC163678);PUBCHEMANNOTATIONSAFETYANDTOXIC;CHEBI:(5890);SUPERNATURAL:(SN0285290);KEGG:(C08691);PUBCHEM:(118701202 154831961 124605163 124870677 5100366 5281276 129607048 134715411 102004410 124225868 124225869 124225870 124225871 162860967 162860968 162860969 162860970 20054947 156594862 146158910 92044467 60208143 131673788 132471341 20573 441740 122173254 122362192 49874173 138107404);DSSTox:(DTXSID50963297);LOTUS:(Q105208893 Q76754990 Q104397439 Q105208896 Q105208894 Q27106926);KNAPSACK:(PHDZNMWTZQPAEW-UHFFFAOYSA-N) 137786032434 668.280 926 15.438 731136757063531148 731118087914303658 12570 +1 1 0.026 0.026 -422.239 1.000 0.984 47.164 C35H50N2O5 [M + H]+ C35H51N2O5+ CLIJYYKSHOUGGU InChI=1S/C35H50N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h11-18,25-26,31-34,38-41H,1-10,19-24H2 (4R,5S,6S,7R)-4,7-bis(cyclohexylmethyl)-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one C1CCC(CC1)CC2C(C(C(N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5CCCCC5)O)O 5.800 462351 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(462351);PUBMED:(null) 16777282 579.380 926 15.440 731136762033781425 731118087989801138 12572 +1 1 0.028 0.033 -467.647 1.000 0.998 19.151 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 513.346 927 15.443 731136757583624854 731118088027549878 12573 +1 1 0.029 0.036 -416.760 1.000 1.000 152.548 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 927 15.444 731136690546063615 731118088103047358 12575 +1 1 0.042 0.042 -383.365 0.846 0.371 95.100 C28H34O6 [M + H3N + H]+ C28H38NO6+ PZGKVFBYHBRVQU InChI=1S/C28H34O6/c1-15(29)34-20-13-18-25(2,3)19(30)8-11-26(18,4)17-7-10-27(5)21(16-9-12-33-14-16)22(31)23(32)24(27)28(17,20)6/h8-9,11-12,14,17-18,20,24,31H,7,10,13H2,1-6H3 7-Acetyl-16,17-Dehydro-16-Hydroxyneotrichilenone CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4C(=O)C(=C(C4(CC3)C)C5=COC=C5)O)C)C)(C)C 4.700 52951895;75971806 COCONUT:(CNP0142928);CHEBI:(67289);SUPERNATURAL:(SN0299149);PUBCHEM:(52951895 75971806);DSSTox:(DTXSID901109779);LOTUS:(Q27135748);PUBMED:(null) 137710534754 484.270 927 15.444 731136689333909740 731118088140796098 12576 +1 2 0.015 0.015 -332.255 0.076 0.683 95.618 C30H32O6 [M + H]+ C30H33O6+ VLVBXHBIJRSJKD InChI=1S/C30H32O6/c1-2-30(21-3-9-24(10-4-21)31-15-27-18-34-27,22-5-11-25(12-6-22)32-16-28-19-35-28)23-7-13-26(14-8-23)33-17-29-20-36-29/h3-14,27-29H,2,15-20H2,1H3 1,1,1-Tris(p-glycidyloxyphenyl)propane CCC(C1=CC=C(C=C1)OCC2CO2)(C3=CC=C(C=C3)OCC4CO4)C5=CC=C(C=C5)OCC6CO6 5.400 56843690 NORMAN:(NS00061785);PUBCHEM:(56843690);DSSTox:(DTXSID30887447) 137439215618 489.225 927 15.445 731136698154531082 731118088182739142 12577 +1 1 0.037 0.037 -591.523 1.000 0.998 91.046 C34H53N3O2 [M + H]+ C34H54N3O2+ ZMRJAQKGUWTMIF InChI=1S/C34H53N3O2/c1-24(2)9-6-10-25(3)29-13-14-30-28-12-11-26-23-27(39-32(38)37(21-7-19-35)22-8-20-36)15-17-33(26,4)31(28)16-18-34(29,30)5/h11,24-25,27-31H,6-10,12-18,21-23H2,1-5H3 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl N,N-bis(2-cyanoethyl)carbamate CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)N(CCC#N)CCC#N)C)C 8.500 124768949;124916718;124916721;124916724;99566099;99566100;99566101;99566102;11868629;11868630;11868631;11868632;2753330 COCONUT:(CNP0046957);PUBCHEM:(124768949 124916718 124916721 124916724 99566099 99566100 99566101 99566102 11868629 11868630 11868631 11868632 2753330) 2097154 536.422 927 15.447 731136703070255392 731118088262430926 12579 +1 1 0.081 0.081 -259.437 1.000 1.000 123.641 C28H37NO2 [M + H]+ C28H38NO2+ GWVFTYCSIFKPEZ InChI=1S/C28H37NO2/c1-7-31-25-16-14-24(15-17-25)29-27(30)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-28(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,29,30) n-(4-Ethoxyphenyl)retinamide CCOC1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C 7.221 23434915;53861573;11742844 BloodExposome:(11742844);PUBCHEM:(23434915 53861573 11742844);DSSTox:(DTXSID401309746);PUBMED:(null) 137443147842 420.290 927 15.447 731136707126147392 731118088224682186 12578 +1 1 0.014 0.014 -700.979 1.000 1.000 49.301 C30H41NO6 [M + H]+ C30H42NO6+ XBYLKVPPVUSZLM InChI=1S/C30H41NO6/c1-7-8-9-13-21(2)14-12-15-22(3)17-18-24(5)28(33)27-25(32)20-26(37-29(27)34)23(4)16-10-11-19-31-30(35)36-6/h7-8,11,13,17-20,23,32H,9-10,12,14-16H2,1-6H3,(H,31,35) Precorallopyronin A CC=CCC=C(C)CCCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C 7.700 163039738;163039739;137028520;139585467 COCONUT:(CNP0320314);SUPERNATURAL:(SN0426025);PUBCHEM:(163039738 163039739 137028520 139585467);LOTUS:(Q77423120);PUBMED:(null) 271581250 512.301 927 15.448 731136759794023066 731118088304373970 12580 +1 1 0.018 0.018 -349.089 1.000 1.000 83.376 C30H50N2O2 [M + H]+ C30H51N2O2+ UDTZTAZZFLXENU InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) CCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O 9.477 179355 COCONUT:(CNP0468950);SUPERNATURAL:(SN0367716);PUBCHEM:(179355);DSSTox:(DTXSID30175497) 137442099202 471.395 927 15.450 731136777703701267 731118088346317014 12581 +1 1 0.456 0.456 -396.584 1.000 1.000 224.423 C28H39NO3 [M + H]+ C28H40NO3+ BLUHHIKWCCCMLQ InChI=1S/C28H39NO3/c1-3-4-5-6-7-10-18-25-19-14-13-16-24(2)17-15-21-27(31)23-26(30)20-11-8-9-12-22-28(32)29-25/h5-17,20,22,25-27,30-31H,3-4,18-19,21,23H2,1-2H3,(H,29,32) Jbir-150 CCCC=CC=CCC1CC=CC=C(C=CCC(CC(C=CC=CC=CC(=O)N1)O)O)C 6.200 162816232;162816233;139589500 COCONUT:(CNP0073546);SUPERNATURAL:(SN0029037);PUBCHEM:(162816232 162816233 139589500);LOTUS:(Q104938178 Q103816844) 271581186 438.301 927 15.454 731136761383664293 731118088400842970 12582 +1 1 0.170 0.170 -248.131 1.000 1.000 128.637 C37H40N4O8 [M + H]+ C37H41N4O8+ OTNCLLFLIKJCRN InChI=1S/C37H40N4O8/c1-9-20-17(3)24-14-25-18(4)22(11-12-31(44)47-6)34(40-25)23(13-30(42)43)35-32(36(45)48-7)19(5)26(41-35)15-28-21(10-2)33(37(46)49-8)29(39-28)16-27(20)38-24/h14-16,38-39H,9-13H2,1-8H3,(H,42,43) 12,17-Diethyl-7,13-bis(methoxycarbonyl)-3-[2-(methoxycarbonyl)ethyl]-2,8,18-trimethyl-21H,23H-porphyrin-5-acetic acid CCC1=C(C2=CC3=NC(=C(C4=NC(=CC5=C(C(=C(N5)C=C1N2)C(=O)OC)CC)C(=C4C(=O)OC)C)CC(=O)O)C(=C3C)CCC(=O)OC)C 4.200 101787206 PUBCHEM:(101787206) 2 669.292 927 15.455 731136825606847703 731118088442786014 12583 +1 1 0.451 0.451 -239.156 1.000 1.000 134.843 C39H74NO8P [M + H]+ C39H75NO8P+ FTCITDHJQWUTEF InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(41)45-31-37(32-47-49(43,44)46-28-27-40)48-39(42)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37H,3-32,40H2,1-2H3,(H,43,44) 1,2-di-(9R, 10S-methylene-hexadecanoyl)-sn-glycero-3-phosphoethanolamine CCCCCCC1CC1CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC2CC2CCCCCC 9.800 102515053;102515054;131841376 MiMeDB:(MMDBc0030438);METACYC:(CPD0-2216);LIPIDMAPS:(LMGP02011269);PUBCHEM:(102515053 102515054 131841376) 3221227522 716.523 927 15.455 731136721588107706 731118088501506274 12584 +1 1 0.130 0.263 -348.667 1.000 1.000 24.865 C42H78NO8P [M + H]+ C42H79NO8P+ RHYONYKZQNAHFM InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,18-21,40H,6-11,13,15-17,22-39H2,1-5H3/p+1 [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)OCC[N+](C)(C)C 12.100 134763806;134763807;52922599;52922600 LIPIDMAPS:(LMGP01011560);PUBCHEM:(134763806 134763807 52922599 52922600) 2147483650 756.554 927 15.455 731136762558069436 731118088547643622 12585 +1 1 0.343 0.343 -120.159 1.000 1.000 179.707 C21H33NO [M + H]+ C21H34NO+ KUSAOVKRQHPSCM InChI=1S/C21H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3 1-Isocyanatoicosa-5,8,11,14-tetraene CCCCCC=CCC=CCC=CCC=CCCCCN=C=O 7.900 85798181;88036561;88036563 PUBCHEM:(85798181 88036561 88036563) 2 316.264 927 15.456 731136705054161208 731118088589586666 12586 +1 1 -Infinity -Infinity -496.563 0.999 0.509 50.747 C41H73N7O5 [M + H]+ C41H74N7O5+ LGNLSRBVBOCBEB InChI=1S/C41H73N7O5/c1-7-9-10-15-19-36-28(3)40(51)48(6)35(16-8-2)39(50)47-37(31-17-13-11-12-14-18-31)30(5)45-33(24-42)38(49)46-34(29(4)44-20-21-52-36)25-53-32-22-41(23-32)26-43-27-41/h28,31-37,43-45H,4-5,7-27,42H2,1-3,6H3,(H,46,49)(H,47,50) (19R)-9-(aminomethyl)-6-(2-azaspiro[3.3]heptan-6-yloxymethyl)-12-cycloheptyl-19-hexyl-16,18-dimethyl-5,11-dimethylidene-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-8,14,17-trione CCCCCCC1C(C(=O)N(C(C(=O)NC(C(=C)NC(C(=O)NC(C(=C)NCCO1)COC2CC3(C2)CNC3)CN)C4CCCCCC4)CCC)C)C 6.100 155693484 PUBCHEM:(155693484) 2 744.574 927 15.457 731136771533880020 731118088711221494 12589 +1 3 0.041 0.041 -194.734 0.024 0.030 4.012 C19H34FN7O2 [M + K]+ C19H34FKN7O2+ YVLZCEYEESTCMW InChI=1S/C19H34FN7O2/c1-11(28)26-6-3-12(4-7-26)14-2-5-22-9-15(14)24-19(29)16-17(21)25-27-10-13(20)8-23-18(16)27/h12-18,22-23,25H,2-10,21H2,1H3,(H,24,29) N-[4-(1-acetylpiperidin-4-yl)piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide CC(=O)N1CCC(CC1)C2CCNCC2NC(=O)C3C(NN4C3NCC(C4)F)N -1.000 140644091 PUBCHEM:(140644091) 2 450.241 927 15.457 731136826504428771 731118088627335406 12587 +1 1 0.316 0.316 -281.757 1.000 1.000 20.059 C42H80NO8P [M + H]+ C42H81NO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 758.570 927 15.457 731136827016133879 731118088669278450 12588 +1 1 0.018 0.018 -442.218 1.000 0.668 42.157 C47H72N2O4 [M + H]+ C47H73N2O4+ AIZCAKXEPLXACB InChI=1S/C47H72N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-45(50)48-43-39-38-40-44(47(52)53-3)49-46(51)42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,24-27,30-33,44H,4-5,10-11,16-17,22-23,28-29,34-43H2,1-3H3,(H,48,50)(H,49,51) methyl (2S)-2,6-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]hexanoate CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCCCC(C(=O)OC)NC(=O)CCCC=CCC=CCC=CCC=CCC=CCC 11.500 89700871;89700872;89700873 PUBCHEM:(89700871 89700872 89700873) 2 729.557 927 15.457 731136727040702930 731118088786718974 12591 +1 1 0.019 0.019 -377.963 0.996 0.924 26.506 C35H48O8 [M + K]+ C35H48KO8+ REVXXXFTKGOVOZ InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3 Aquimavitalin CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C 5.000 132517414 MESH:(132517414);PUBCHEM:(132517414);PUBMED:(null) 70 635.299 928 15.459 731136708531239244 731118088824467714 12592 +1 1 0.202 0.202 -439.016 1.000 0.866 9.417 C48H72N2O4 [M + Na]+ C48H72N2NaO4+ BXWLZHLDOCXLPJ InChI=1S/C48H72N2O4/c1-3-5-7-9-13-19-25-34-45(51)36-27-21-15-11-17-23-29-38-47(53)49-41-43-32-31-33-44(40-43)42-50-48(54)39-30-24-18-12-16-22-28-37-46(52)35-26-20-14-10-8-6-4-2/h11-14,17-22,27-28,31-35,40,51-52H,3-10,15-16,23-26,29-30,36-39,41-42H2,1-2H3,(H,49,53)(H,50,54) (5Z,8Z,11E,14Z)-11-hydroxy-N-[[3-[[[(5Z,8Z,11E,14Z)-11-hydroxyicosa-5,8,11,14-tetraenoyl]amino]methyl]phenyl]methyl]icosa-5,8,11,14-tetraenamide CCCCCC=CCC=C(CC=CCC=CCCCC(=O)NCC1=CC(=CC=C1)CNC(=O)CCCC=CCC=CCC(=CCC=CCCCCC)O)O 12.000 89611735 PUBCHEM:(89611735) 2 763.539 928 15.460 731136708745148759 731118088862216454 12593 +1 1 0.088 0.088 -388.052 1.000 0.653 86.045 C48H72N2O4 [M + H]+ C48H73N2O4+ BXWLZHLDOCXLPJ InChI=1S/C48H72N2O4/c1-3-5-7-9-13-19-25-34-45(51)36-27-21-15-11-17-23-29-38-47(53)49-41-43-32-31-33-44(40-43)42-50-48(54)39-30-24-18-12-16-22-28-37-46(52)35-26-20-14-10-8-6-4-2/h11-14,17-22,27-28,31-35,40,51-52H,3-10,15-16,23-26,29-30,36-39,41-42H2,1-2H3,(H,49,53)(H,50,54) (5Z,8Z,11E,14Z)-11-hydroxy-N-[[3-[[[(5Z,8Z,11E,14Z)-11-hydroxyicosa-5,8,11,14-tetraenoyl]amino]methyl]phenyl]methyl]icosa-5,8,11,14-tetraenamide CCCCCC=CCC=C(CC=CCC=CCCCC(=O)NCC1=CC(=CC=C1)CNC(=O)CCCC=CCC=CCC(=CCC=CCCCCC)O)O 12.000 89611735 PUBCHEM:(89611735) 2 741.557 928 15.460 731136730345814525 731118088941908234 12594 +1 1 0.081 0.081 -409.994 1.000 1.000 147.151 C42H76N2O2 [M + Na]+ C42H76N2NaO2+ CQISYTXUORWJSX InChI=1S/C42H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3,(H,43,45)(H,44,46) Octadecanamide, N,N'-1,4-phenylenebis- CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)NC(=O)CCCCCCCCCCCCCCCCC 17.100 85283 NORMAN:(NS00025249);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(85283);DSSTox:(DTXSID7066011) 137506324482 663.583 928 15.462 731136733424433690 731118089025794322 12597 +1 1 0.098 0.098 -567.052 1.000 0.999 246.447 C35H56N2O6 [M + H]+ C35H57N2O6+ UEBMLYZEQXVMQL InChI=1S/C35H56N2O6/c1-20(28(42)36-19-26(39)40)37-29(43)35-15-13-30(2,3)17-22(35)21-9-10-25-32(6)18-23(38)27(41)31(4,5)24(32)11-12-34(25,8)33(21,7)14-16-35/h9,20,22-25,27,38,41H,10-19H2,1-8H3,(H,36,42)(H,37,43)(H,39,40) 2-[(2-{[(10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)(hydroxy)methylidene]amino}-1-hydroxypropylidene)amino]acetic acid CC(C(=O)NCC(=O)O)NC(=O)C12CCC(CC1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)(C)C 5.600 75073692;44570740 COCONUT:(CNP0242873);TeroMol:(TKC181403 TKC089399);SUPERNATURAL:(SN0367941);PUBCHEM:(75073692 44570740);PUBMED:(null) 11534402 601.422 928 15.463 731136730018658802 731118089071931670 12598 +1 1 0.142 0.142 -272.839 1.000 0.992 146.272 C37H53NO8 [M + H]+ C37H54NO8+ YZBLFMPOMVTDJY InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3 21',24'-dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-(4-methylpent-2-en-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C 4.300 154809622;154825546;86287400;124518878;144075682;157410989;9571036;9604461;9832912;53314971;163325195;163332462;76959154;129606000;129606001;129606002;129606003;134814437;23558728;137701808;137946897;14235095;102241683;125183518;125183519;125418996;125418999;125419000;125419001;6436009;145875203;16760141;91506576;91885488;91982112;143364318;89303230;153640463;142370128;131954608;158164727;139031013;139032988;140429883;59649240;59870765;59871900;64930;91225373;91404637;121595926;121605796;72728820;71312368;44134376;73952297;138107101 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0242623);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(9604461 9571036 6436009 86287400 91506576 16760141 131954608 91885488 23558728 9832912 71312368 137701808 72728820);SUPERNATURAL:(SN0464118);MESH:(6436009 9571036 9604461 9832912 16760141 44134376 71312368 72728820 86287400 121595926 131954608 137701808 139031013 154809622);PUBCHEM:(154809622 154825546 86287400 124518878 144075682 157410989 9571036 9604461 9832912 53314971 163325195 163332462 76959154 129606000 129606001 129606002 129606003 134814437 23558728 137701808 137946897 14235095 102241683 125183518 125183519 125418996 125418999 125419000 125419001 6436009 145875203 16760141 91506576 91885488 91982112 143364318 89303230 153640463 142370128 131954608 158164727 139031013 139032988 140429883 59649240 59870765 59871900 64930 91225373 91404637 121595926 121605796 72728820 71312368 44134376 73952297 138107101);GNPS:(CCMSLIB00001058655 CCMSLIB00001059019 CCMSLIB00001058659 CCMSLIB00001058890 CCMSLIB00001058653);COCONUT:(CNP0348074);NORMAN:(NS00000170 NS00073750);CHEBI:(183811);DSSTox:(DTXSID00861219 DTXSID00923088 DTXSID5037577);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 137698218094 640.385 928 15.463 731136839548714362 731118089113874714 12599 +1 1 0.208 0.208 -447.062 1.000 1.000 58.863 C27H35NO3 [M + H]+ C27H36NO3+ FFBLFSFSCNGUGS InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31) Heronamide F CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 5.100 162853626;162853627;162853628;162853629;162853630;76310274;132837455 COCONUT:(CNP0116306);SUPERNATURAL:(SN0083984);MESH:(76310274 132837455);PUBCHEM:(162853626 162853627 162853628 162853629 162853630 76310274 132837455);LOTUS:(Q77376763 Q103818950);PUBMED:(null) 271581254 422.270 928 15.463 731136727682431454 731118089193566498 12601 +1 1 0.041 0.041 -388.550 1.000 1.000 122.228 C24H49NO6 [M + H]+ C24H50NO6+ NXLFPCFLIXFFRH InChI=1S/C24H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-24(31)23(30)22(29)21(28)20(27)19-26/h20-23,26-30H,2-19H2,1H3,(H,25,31) (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-N-octadecylhexanamide CCCCCCCCCCCCCCCCCCNC(=O)C(C(C(C(CO)O)O)O)O 5.200 129728011;98198980;98198982;87614;78169996;117066045 NORMAN:(NS00051706);PUBCHEM:(129728011 98198980 98198982 87614 78169996 117066045);DSSTox:(DTXSID201026615) 137439215618 448.364 928 15.464 731136775296170739 731118089243898150 12602 +1 1 0.022 0.022 -452.317 1.000 1.000 119.906 C30H41NO4 [M + H]+ C30H42NO4+ QNEAVRRLIYJNSL InChI=1S/C30H41NO4/c1-3-4-9-29-25(20-32)18-27(35-29)12-10-22-11-13-28(33)30(16-22)34-15-14-26-17-24(19-31-26)21(2)23-7-5-6-8-23/h11,13,16-19,21,23,29,32-33H,3-10,12,14-15,20H2,1-2H3 CCCCC1C(=C[C-](O1)CCC2=CC(=C(C=C2)O)OCC[C+]3C=C(C=N3)C(C)C4CCCC4)CO 5.600 163159660;163159662 COCONUT:(CNP0463864);PUBCHEM:(163159660 163159662) 2097154 480.311 928 15.464 731136733583817252 731118089390698798 12604 +1 1 0.031 0.031 -690.821 1.000 0.989 259.143 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.417 928 15.464 731136766618155710 731118089491362098 12605 +1 1 0.078 0.078 -275.111 1.000 1.000 39.308 C35H48O8 [M + Na]+ C35H48NaO8+ REVXXXFTKGOVOZ InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3 Aquimavitalin CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C 5.000 132517414 MESH:(132517414);PUBCHEM:(132517414);PUBMED:(null) 70 619.325 928 15.465 731136778299292446 731118089617191226 12607 +1 1 0.531 0.686 -175.209 1.000 1.000 79.734 C26H37NO3 [M + Na]+ C26H37NNaO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 434.267 928 15.466 731136743096498754 731118089659134270 12608 +1 1 0.617 0.709 -129.994 1.000 1.000 257.471 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 928 15.466 731136744182823496 731118089738826050 12609 +1 1 0.239 0.239 -286.643 1.000 0.500 195.796 C35H51NO8 [M + H]+ C35H52NO8+ PFRGIWGRPZTFMZ InChI=1S/C35H51NO8/c1-20(2)23(5)31-24(6)29(36-40-7)18-34(44-31)17-27-16-26(43-34)14-13-21(3)11-9-8-10-12-25-19-41-32-30(37)22(4)15-28(33(38)42-27)35(25,32)39/h8,10,12-13,15,24,26-28,30-33,37-39H,9,11,14,16-19H2,1-7H3 (4S,4'Z,5'S,6R,6'S,8R,10E,14E,16E,20R,21R,24S)-4'-methoxyimino-5',11,22-trimethyl-6'-(3-methylbut-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21,24-triol CC1C(OC2(CC3CC(O2)CC=C(CCC=CC=C4COC5C4(C(C=C(C5O)C)C(O3)O)O)C)CC1=NOC)C(=C(C)C)C 3.400 163864716 PUBCHEM:(163864716) 2 614.370 928 15.466 731136842975460758 731118089839489354 12611 +1 1 0.454 0.454 -310.270 1.000 1.000 189.448 C37H55NO8 [M + H]+ C37H56NO8+ OLAXMUYJTCNGPO InChI=1S/C37H55NO8/c1-21(2)14-25(6)34(43-8)26(7)32(38-42)19-30-18-29-17-28(45-30)13-12-23(4)15-22(3)10-9-11-27-20-44-35-33(39)24(5)16-31(36(40)46-29)37(27,35)41/h9-12,14,16,21-22,26,28-31,33-35,39,41-42H,13,15,17-20H2,1-8H3 (1R,4S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-6-[(E,2E,3S,4S)-2-hydroxyimino-4-methoxy-3,5,7-trimethyloct-5-enyl]-11,13,22-trimethyl-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraen-2-one CC1CC(=CCC2CC(CC(O2)CC(=NO)C(C)C(C(=CC(C)C)C)OC)OC(=O)C3C=C(C(C4C3(C(=CC=C1)CO4)O)O)C)C 4.200 142845153 PUBCHEM:(142845153) 2 642.401 928 15.466 731136866908159685 731118089881432398 12612 +1 1 0.290 0.290 -162.477 1.000 1.000 31.758 C34H48O7 [M + H]+ C34H49O7+ WMIUFIWIPJRLMD InChI=1S/C34H48O7/c1-8-20(2)31-23(5)14-15-33(41-31)18-27-17-26(40-33)13-12-22(4)30(36)21(3)10-9-11-25(7)34(38)19-29(35)24(6)16-28(34)32(37)39-27/h9-12,14-16,20-21,23,26-28,30-31,36,38H,8,13,17-19H2,1-7H3 6-(butan-2-yl)-9',15'-dihydroxy-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraene-3',7'-dione CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C(C4(CC(=O)C(=CC4C(=O)O3)C)O)C)C)O)C)C 4.600 5282023;101609197;102420747;78382060 COCONUT:(CNP0129478);CHEBI:(190261);KEGG:(C11977);PUBCHEM:(5282023 101609197 102420747 78382060) 2097442 569.348 928 15.467 731136774457309928 731118089961124182 12614 +1 1 0.013 0.013 -482.401 1.000 0.016 86.096 C46H70N2O4 [M + H]+ C46H71N2O4+ IMTKVYRXGVSOOT InChI=1S/C46H70N2O4/c1-28(2)30-23-35(47-51-45(43(16,17)18)24-31(39(4,5)6)37(49)32(25-45)40(7,8)9)29(3)22-36(30)48-52-46(44(19,20)21)26-33(41(10,11)12)38(50)34(27-46)42(13,14)15/h22-28H,1-21H3 2,4,6-tritert-butyl-4-[(E)-[(4E)-5-methyl-2-propan-2-yl-4-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino]oxycyclohexa-2,5-dien-1-one CC1=CC(=NOC2(C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(=CC1=NOC3(C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)C 13.400 9615308;6533888;5044827 PUBCHEM:(9615308 6533888 5044827) 2 715.542 928 15.467 731136782241938229 731118090095341922 12617 +1 1 0.005 0.005 -553.822 0.745 0.046 12.440 C39H48N6O4 [M + H]+ C39H49N6O4+ NONHBXBXPOVKMR InChI=1S/C39H48N6O4/c1-23-16-32(44(22-23)36(46)48-38(4,5)6)34-41-21-31(43-34)29-14-13-27-18-26(10-12-28(27)19-29)11-15-30-20-40-35(42-30)33-17-24(2)25(3)45(33)37(47)49-39(7,8)9/h10,12-14,18-21,23-25,32-33H,16-17,22H2,1-9H3,(H,40,42)(H,41,43) tert-butyl (2R,3R,5S)-2,3-dimethyl-5-[5-[2-[6-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate CC1CC(N(C1)C(=O)OC(C)(C)C)C2=NC=C(N2)C3=CC4=C(C=C3)C=C(C=C4)C#CC5=CN=C(N5)C6CC(C(N6C(=O)OC(C)(C)C)C)C 7.000 89552499;131967506 PUBCHEM:(89552499 131967506) 2 665.380 928 15.467 731136831596313891 731118090040815966 12616 +1 1 0.091 0.091 -371.137 1.000 0.987 229.253 C34H44O7 [M + H]+ C34H45O7+ CQRFHOWCNZAKAM InChI=1S/C34H44O7/c1-20-27(39-22(3)35)18-25-19-34(8)21(2)26(41-28(37)15-14-24-12-10-9-11-13-24)16-17-33(34,7)31(38)30(40-23(4)36)29(20)32(25,5)6/h9-15,25-27,30-31,38H,2,16-19H2,1,3-8H3 10,13-bis(acetyloxy)-9-hydroxy-3,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl 3-phenylprop-2-enoate CC1=C2C(C(C3(CCC(C(=C)C3(CC(C2(C)C)CC1OC(=O)C)C)OC(=O)C=CC4=CC=CC=C4)C)O)OC(=O)C 5.200 162836207;162836208 COCONUT:(CNP0097711);TeroMol:(TKC159765);SUPERNATURAL:(SN0053020);PUBCHEM:(162836207 162836208) 11534338 565.317 928 15.467 731136871400259347 731118089923375442 12613 +1 1 0.097 0.097 -249.783 1.000 0.999 132.976 C35H48O8 [M + H]+ C35H49O8+ ILBPOEJQXHIWAN InChI=1S/C35H48O8/c1-8-10-11-12-13-14-15-16-25(37)43-35-29(33(35,6)7)27-26(22(5)31(35)42-32(40)20(3)9-2)24-17-21(4)30(39)34(24,41)18-23(19-36)28(27)38/h10-11,13-14,17-18,20,22,24,26-27,29,31,36,41H,8-9,12,15-16,19H2,1-7H3 CCC=CCC=CCCC(=O)OC12C(C1(C)C)C3C(C(C2OC(=O)C(C)CC)C)C4C=C(C(=O)C4(C=C(C3=O)CO)O)C 5.080 TeroMol:(TKC209746) 8388608 597.343 928 15.467 731137214917954030 731118090003067226 12615 +1 1 0.883 0.967 -56.184 1.000 1.000 155.551 C26H37NO3 [M + H]+ C26H38NO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 412.285 928 15.468 731136736641464880 731118090196005226 12619 +1 1 0.540 0.540 -66.350 1.000 1.000 197.577 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 928 15.469 731136791842700177 731118090258919790 12620 +1 1 0.312 0.312 -216.193 1.000 1.000 125.335 C24H39NO2 [M + H]+ C24H40NO2+ PZEPBYKVXJEXMH InChI=1S/C24H39NO2/c1-2-3-4-6-12-17-23(26)18-13-7-5-8-14-19-24(27)25-21-20-22-15-10-9-11-16-22/h9-11,15-16H,2-8,12-14,17-21H2,1H3,(H,25,27) 9-oxo-N-(2-phenylethyl)hexadecanamide CCCCCCCC(=O)CCCCCCCC(=O)NCCC1=CC=CC=C1 6.400 21775001 COCONUT:(CNP0128758);SUPERNATURAL:(SN0299098);PUBCHEM:(21775001) 3145730 374.306 928 15.470 731136834322611549 731118090296668530 12621 +1 1 0.232 0.232 -69.361 1.000 1.000 261.582 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.410 928 15.470 731136808930294857 731118090347000182 12622 +1 1 0.050 0.050 -332.448 1.000 0.987 89.304 C21H34N6O4 [M + H]+ C21H35N6O4+ LGBVMDMZZFYSFW InChI=1S/C21H34N6O4/c1-3-13(2)17(20(30)31)27-19(29)16(10-7-11-25-21(23)24)26-18(28)15(22)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-17H,3,7,10-12,22H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H4,23,24,25) H-DL-Phe-DL-Arg-DL-xiIle-OH CCC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)N 0.586 145457135;18223087 CHEBI:(161296);PUBCHEM:(145457135 18223087) 34 435.272 928 15.471 731136744921021005 731118090384748922 12623 +1 1 0.914 0.914 -207.846 1.000 1.000 163.336 C42H68N2O2 [M + H]+ C42H69N2O2+ IZGNHTVCDHUZNC InChI=1S/C42H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)43-39-40-44-42(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32H,3-10,15-16,21-22,27-28,33-40H2,1-2H3,(H,43,45)(H,44,46) (5Z,8Z,11Z,14Z)-N-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl]icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)CCCC=CCC=CCC=CCC=CCCCCC 11.900 89612172;89612173 PUBCHEM:(89612172 89612173) 2 633.536 928 15.472 731136751573187188 731118090422497662 12624 +1 1 0.047 0.047 -439.149 1.000 1.000 31.723 C30H41NO4 [M + Na]+ C30H41NNaO4+ MURVJQSDIIPTEC InChI=1S/C30H41NO4/c1-20(12-13-24-21(2)10-8-15-30(24,3)4)9-7-11-23(32)18-25-27-22(14-16-31(25)5)17-26-28(29(27)33-6)35-19-34-26/h7,9,11,17,25H,8,10,12-16,18-19H2,1-6H3 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-3,5-dien-2-one CC1=C(C(CCC1)(C)C)CCC(=CC=CC(=O)CC2C3=C(C4=C(C=C3CCN2C)OCO4)OC)C 6.100 28636735;163071832;163071833;16396914;6352079;25425395;1773836;98135093;98135094;92970818;92970819;3722280 COCONUT:(CNP0367321);TeroMol:(TKC199354 TKC199353);SUPERNATURAL:(SN0235844);PUBCHEM:(28636735 163071832 163071833 16396914 6352079 25425395 1773836 98135093 98135094 92970818 92970819 3722280) 11534338 502.293 928 15.474 731136785136008013 731118090497995138 12625 +1 2 0.193 0.193 -200.083 0.232 0.722 12.081 C25H38O5 [M + H]+ C25H39O5+ YFQHKGUJGTVODY InChI=1S/C25H38O5/c1-14(29-15(2)26)20-8-9-21-19-7-6-17-12-18(30-16(3)27)10-11-24(17,4)23(19)22(28)13-25(20,21)5/h14,17-21,23H,6-13H2,1-5H3 1-[7-(acetyloxy)-9a,11a-dimethyl-10-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethyl acetate CC(C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)OC(=O)C)C)C)OC(=O)C 4.700 163042522;154312549;125032496;125032497;125032498;125032499;135638972;99574740;99600290;99600288;99600289;45043992;3741649;11876490 COCONUT:(CNP0323856);SUPERNATURAL:(SN0449089);PUBCHEM:(163042522 154312549 125032496 125032497 125032498 125032499 135638972 99574740 99600290 99600288 99600289 45043992 3741649 11876490) 3145730 419.279 928 15.474 731136811560123511 731118090573492614 12627 +1 1 0.073 0.073 -532.673 1.000 1.000 68.028 C37H54N2O5 [M + H]+ C37H55N2O5+ VFFSCPLLHAZZTJ InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,34,38,40-42H,3-12,14,16-17,21,23-25H2,1-2H3 CCCCC1[C-](C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=C[C+](C=N4)C(CNCC(C)O)C5CCCC5)CO 6.700 163170560;163170562 COCONUT:(CNP0470706);PUBCHEM:(163170560 163170562) 2097154 607.411 929 15.476 731136876085296957 731118090653184398 12630 +1 1 0.018 0.018 -197.999 0.995 0.000 78.946 C30H45FO [M + H]+ C30H46FO+ IUWSZEXQCSLKRL InChI=1S/C30H45FO/c1-7-30(32,8-2)18-9-11-22(4)26-15-16-27-24(12-10-17-29(26,27)6)13-14-25-19-21(3)20-28(31)23(25)5/h9,13-15,18,21-22,27-28,32H,5,7-8,10-12,16-17,19-20H2,1-4,6H3 (E)-3-ethyl-7-[(4Z)-4-[(2E)-2-(3-fluoro-5-methyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol CCC(CC)(C=CCC(C)C1=CCC2C1(CCCC2=CC=C3CC(CC(C3=C)F)C)C)O 7.100 118347471;73673166 PUBCHEM:(118347471 73673166) 2 441.352 929 15.477 731136756837038727 731118090690933138 12631 +1 1 0.133 0.133 -287.499 1.000 1.000 141.759 C29H44N2O3 [M + H]+ C29H45N2O3+ AYGVFFVZOSXORJ InChI=1S/C29H44N2O3/c1-24(2)7-5-8-25(3)9-6-10-26(4)13-19-32-20-18-30-14-16-31(17-15-30)22-27-11-12-28-29(21-27)34-23-33-28/h7,9,11-13,21H,5-6,8,10,14-20,22-23H2,1-4H3 1-Piperonyl-4-(beta-(3,7,11-trimethyl-2,6,10-dodecatrienoxy)ethyl)piperazine CC(=CCCC(=CCCC(=CCOCCN1CCN(CC1)CC2=CC3=C(C=C2)OCO3)C)C)C 6.400 6446874;3051283 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6446874 3051283) 67108866 469.343 929 15.478 731136830702927116 731118090770624918 12632 +1 2 0.043 0.043 -266.737 0.352 0.124 34.389 C11H13F3N2O3 [M + H]+ C11H14F3N2O3+ VMBKOJHFTUVSBM InChI=1S/C11H13F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6,18-19H,1-2H3,(H,15,17) CC(C)C(=O)NC1=CC(=C(C=C1)N(O)O)C(F)(F)F 2.702 91284701 COCONUT:(CNP0471128);SUPERNATURAL:(SN0393937);PUBCHEM:(91284701) 3145730 279.094 929 15.478 731136879826616167 731118090816762266 12634 +1 1 0.243 0.243 -265.747 1.000 1.000 221.555 C32H55NO3 [M + H]+ C32H56NO3+ OQQTWOHBWINJQQ InChI=1S/C32H55NO3/c1-7-22(8-2)23(9-3)18-26(35)20-36-33-21(4)28-12-13-29-27-11-10-24-19-25(34)14-16-31(24,5)30(27)15-17-32(28,29)6/h10,22-23,25-30,34-35H,7-9,11-20H2,1-6H3 17-[N-(4,5-diethyl-2-hydroxyheptoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CCC(CC)C(CC)CC(CON=C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O 7.740 123832318 PUBCHEM:(123832318) 2 502.426 929 15.478 731136888861147066 731118090858705310 12635 +1 2 0.076 0.076 -232.875 0.465 0.000 114.852 C23H41NO2S [M + H]+ C23H42NO2S+ QIKPMZMAPYMLBW InChI=1S/C23H41NO2S/c1-6-8-10-11-12-13-14-15-16-17-19-22(18-9-7-2)26-24(21(3)25)20-23(4,5)27/h7,9,17-19,27H,6,8,10-16,20H2,1-5H3 N-heptadeca-2,4,6-trien-5-yloxy-N-(2-methyl-2-sulfanylpropyl)acetamide CCCCCCCCCCC=CC(=CC=CC)ON(CC(C)(C)S)C(=O)C 8.100 87874261 PUBCHEM:(87874261) 2 396.294 929 15.479 731136935690551690 731118090904842658 12636 +1 1 0.621 0.621 -111.207 1.000 1.000 225.161 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 929 15.480 731136831701171501 731118090950980006 12637 +1 1 0.070 0.173 -352.103 1.000 0.999 21.662 C42H82NO8P [M + Na]+ C42H82NNaO8P+ YGJFBNYJQXQTMU InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1 1-dodecanoyl-2-(11Z-docosenoyl)-glycero-3-phosphocholine CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC 13.700 52922152;52922153 MiMeDB:(MMDBc0045457);CHEBI:(178449);LIPIDMAPS:(LMGP01011335);PUBCHEM:(52922152 52922153) 3221225506 782.570 929 15.480 731136832821050683 731118091034866094 12639 +1 1 0.086 0.086 -245.905 0.499 1.000 38.573 C21H35F2N5 [M + Na]+ C21H35F2N5Na+ NJSNDBSIHMKYSX InChI=1S/C21H35F2N5/c1-6-9-17(7-2)13-24-14-18-10-11-26-20(21(18)27(4)8-3)19(12-22)28(5)16-25-15-23/h10-12,14,17,25H,6-9,13,15-16H2,1-5H3 N'-[(Z)-1-[3-[ethyl(methyl)amino]-4-(2-ethylpentyliminomethyl)pyridin-2-yl]-2-fluoroethenyl]-N-(fluoromethyl)-N'-methylmethanediamine CCCC(CC)CN=CC1=C(C(=NC=C1)C(=CF)N(C)CNCF)N(C)CC 4.100 130256230 PUBCHEM:(130256230) 2 418.276 929 15.481 731136776747399946 731118091076809138 12640 +1 1 0.027 0.027 -364.329 1.000 1.000 177.226 C30H54N2O2 [M + H]+ C30H55N2O2+ RWXBZLYIOQLHHZ InChI=1S/C30H54N2O2/c1-23-21-31-19-11-15-25-13-8-4-6-10-18-28-24(2)22-32-20-12-16-26(30(32)34-28)14-7-3-5-9-17-27(23)33-29(25)31/h23-30H,3-22H2,1-2H3 23,32-dimethyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.2⁸,¹¹.0¹⁰,¹⁵.0²⁵,²⁹]dotriacontane CC1CN2CCCC3C2OC1CCCCCCC4CCCN5C4OC(CCCCCC3)C(C5)C 8.300 21575356;163087259;14395611;14395612;10790710 COCONUT:(CNP0401339);SUPERNATURAL:(SN0337416);PUBCHEM:(21575356 163087259 14395611 14395612 10790710);LOTUS:(Q105246817 Q105246819 Q104394650) 271581186 475.426 929 15.483 731136828542860548 731118091190055354 12642 +1 1 0.519 0.519 -236.087 1.000 1.000 104.269 C41H74NO8P [M + H]+ C41H75NO8P+ CMCPQFKZYMRAKT InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-20,39H,3-12,21-38,42H2,1-2H3,(H,45,46) 1,2-Bis-[(9Z,11Z)-Octadecadienoyl]-Sn-Glycero-3-Phosphoethanolamine CCCCCCC=CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CCCCCCC 9.700 9546736;134724368;85036789;122391236 COCONUT:(CNP0247523);MiMeDB:(MMDBc0047614);CHEBI:(131663);SUPERNATURAL:(SN0049512);PUBCHEM:(9546736 134724368 85036789 122391236);LIPID:(PE(18:2_18:2)) 5371854882 740.523 929 15.483 731136829453024522 731118091278135742 12643 +1 3 0.115 0.115 -510.126 0.077 0.033 67.320 C29H42N2O4 [M + H]+ C29H43N2O4+ XBKWCUGGYSPRAN InChI=1S/C29H42N2O4/c1-3-5-7-9-22-34-26-18-14-24(15-19-26)28(30-32)12-11-13-29(31-33)25-16-20-27(21-17-25)35-23-10-8-6-4-2/h14-21,32-33H,3-13,22-23H2,1-2H3 1,5-Pentanedione, 1,5-bis(4-(hexyloxy)phenyl)-, dioxime CCCCCCOC1=CC=C(C=C1)C(=NO)CCCC(=NO)C2=CC=C(C=C2)OCCCCCC 8.300 20834455;5750621;3094829;24840928 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(20834455 5750621 3094829 24840928) 67108866 483.320 929 15.484 731136784427170625 731118091328467394 12644 +1 1 0.175 0.175 -377.428 1.000 1.000 182.363 C27H37NO3 [M + H]+ C27H38NO3+ IGSKUZPSGJBYMT InChI=1S/C27H37NO3/c1-21(2)10-8-11-22(3)12-9-13-23(4)18-19-28-27(30)15-7-6-14-24-16-17-25(29)26(20-24)31-5/h6-7,10,12,14-18,20,29H,8-9,11,13,19H2,1-5H3,(H,28,30) 5-(4'-hydroxy3'-methoxyphenyl)pentadienoic acid (E,E)-farnesylamide CC(=CCCC(=CCCC(=CCNC(=O)C=CC=CC1=CC(=C(C=C1)O)OC)C)C)C 7.100 86745991 PUBCHEM:(86745991) 2 424.285 929 15.486 731136831885720882 731118091374604742 12645 +1 1 0.051 0.051 -563.880 1.000 0.884 40.487 C35H52N2O5 [M + H]+ C35H53N2O5+ OSRQPURTEAIJPO InChI=1S/C35H52N2O5/c1-2-3-4-5-8-13-29(38)14-9-6-7-10-15-30(34(40)41)33(39)16-19-35(42)18-11-12-27(35)23-28-22-26-21-25-17-20-36-31(25)24-32(26)37-28/h17,20-22,24,27,29-30,33,38-39,42H,2-16,18-19,23H2,1H3,(H,40,41) 6-({2-[4-carboxylato-3-hydroxy-4-(7-hydroxytetradecyl)butyl]-2-hydroxycyclopentyl}methyl)pyrrolo[3,2-f]indol-1-ium CCCCCCCC(CCCCCCC(C(CCC1(CCCC1CC2=NC3=CC4=NC=CC4=CC3=C2)O)O)C(=O)O)O 6.900 162924480;162924481;162924482 COCONUT:(CNP0194137);SUPERNATURAL:(SN0274267);PUBCHEM:(162924480 162924481 162924482) 3145730 581.395 929 15.487 731136789611330409 731118091454296522 12646 +1 1 0.021 0.021 -566.467 1.000 1.000 121.709 C29H37NO3 [M + H]+ C29H38NO3+ VRSMJNVXOITYPE InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31) ethyl 4-[[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C 7.117 124519039;6438483;98107919;98107920;98107921;98107922;124157;121514085;72950958 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6438483);MESH:(6438483);PUBCHEM:(124519039 6438483 98107919 98107920 98107921 98107922 124157 121514085 72950958);DSSTox:(DTXSID301318689);PUBMED:(null) 137510256710 448.285 929 15.488 731136799002377184 731118091529793998 12648 +1 1 0.529 0.529 -106.106 1.000 1.000 125.422 C21H39NO2 [M + H]+ C21H40NO2+ OBSBCDBDDVFGCU InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20-23/h7-8,10-11,23H,2-6,9,12-20H2,1H3,(H,22,24) (9Z,12Z)-N-(2-hydroxyethyl)nonadeca-9,12-dienamide CCCCCCC=CCC=CCCCCCCCC(=O)NCCO 6.200 164361817 PUBCHEM:(164361817) 2 338.306 929 15.490 731136784796269386 731118091575931346 12649 +1 1 0.450 0.450 -219.477 1.000 1.000 145.527 C39H74NO8P [M + Na]+ C39H74NNaO8P+ FTCITDHJQWUTEF InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(41)45-31-37(32-47-49(43,44)46-28-27-40)48-39(42)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37H,3-32,40H2,1-2H3,(H,43,44) 1,2-di-(9R, 10S-methylene-hexadecanoyl)-sn-glycero-3-phosphoethanolamine CCCCCCC1CC1CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC2CC2CCCCCC 9.800 102515053;102515054;131841376 MiMeDB:(MMDBc0030438);METACYC:(CPD0-2216);LIPIDMAPS:(LMGP02011269);PUBCHEM:(102515053 102515054 131841376) 3221227522 738.507 929 15.490 731136785840651094 731118091664011734 12650 +1 1 0.853 0.853 -46.605 1.000 1.000 199.563 C20H37NO [M + H]+ C20H38NO+ DVBUHWFEXOSULX InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4-dienamide CCCCCCCCCCCC=CC=CC(=O)NCC(C)C 7.600 6442402;179654 COCONUT:(CNP0363255);SUPERNATURAL:(SN0076264);PUBCHEM:(6442402 179654);LOTUS:(Q104989828 Q104989831) 271581186 308.295 929 15.491 731136818908544158 731118091718537690 12651 +1 1 0.027 0.027 -498.196 1.000 0.982 23.494 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 513.346 930 15.494 731136819151813792 731118091768869342 12652 +1 2 0.104 0.104 -114.256 0.410 0.270 17.927 C30H48O3 [M + Na]+ C30H48NaO3+ ODDPCFPKYKNPDA InChI=1S/C30H48O3/c1-19(23(31)13-15-26(2,3)33)20-11-17-30(8)22-9-10-24-27(4,5)25(32)14-16-28(24,6)21(22)12-18-29(20,30)7/h9,12-13,15,19-20,23-25,31-33H,10-11,14,16-18H2,1-8H3 Lanosta-7:9(11),23E-Triene-3Β,22R,25-Triol CC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(C=CC(C)(C)O)O 5.700 74397422;162877567;91531076;25148425;25154855;44581567 COCONUT:(CNP0142953);TeroMol:(TKC057069 TKC166389);SUPERNATURAL:(SN0262209);PUBCHEM:(74397422 162877567 91531076 25148425 25154855 44581567);LOTUS:(Q77560345);PUBMED:(null) 279969858 479.350 930 15.494 731136819915177125 731118091806618082 12653 +1 1 0.029 0.047 -409.069 1.000 1.000 176.148 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 930 15.498 731136796586458028 731118091861144038 12654 +1 1 0.007 0.007 -286.918 1.000 0.933 46.969 C42H70N2O2 [M + H]+ C42H71N2O2+ OFDJEVLBPLLLMM InChI=1S/C42H70N2O2/c1-29(39(9,10)11)35(33(41(15,16)17)25-27-37(3,4)5)45-43-31-21-23-32(24-22-31)44-46-36(30(2)40(12,13)14)34(42(18,19)20)26-28-38(6,7)8/h21-26,35-36H,1-2,27-28H2,3-20H3 2,5-Cyclohexadiene-1,4-dione bis[O-[1-[1-(tert-butyl)ethenyl]-2-(tert-butyl)-5,5-dimethyl-2-hexenyl]oxime] CC(C)(C)CC=C(C(C(=C)C(C)(C)C)ON=C1C=CC(=NOC(C(=C)C(C)(C)C)C(=CCC(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C 15.600 101684242 PUBCHEM:(101684242) 2 635.551 930 15.499 731136800667515893 731118091907281386 12655 +1 1 0.190 0.190 -170.071 1.000 0.998 52.924 C22H35NO [M + Na]+ C22H35NNaO+ DSXKRJBQUCPJOW InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,8-9,14-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,8,10,14-pentaenamide CCCC=CCCC=CC=CCCC=CC=CC(=O)NCC(C)C 6.400 162905407 COCONUT:(CNP0173757);SUPERNATURAL:(SN0074593);PUBCHEM:(162905407);LOTUS:(Q104988099 Q104988100) 271581186 352.261 930 15.502 731136833139817805 731118092037304822 12658 +1 1 0.031 0.031 -439.254 1.000 0.813 43.917 C45H72N2O4 [M + H]+ C45H73N2O4+ QHZFYCVRJISQMG InChI=1S/C45H72N2O4/c1-29(2)31-18-21-44(38(51)47-27-15-13-11-12-14-26-46-30(3)48)24-23-42(9)32(36(31)44)16-17-34-41(8)22-25-45(35(49)28-39(4,5)37(45)50)40(6,7)33(41)19-20-43(34,42)10/h31-34,36H,1,11-28H2,2-10H3,(H,46,48)(H,47,51) (1R,3aS,5aR,5bR,7aR,9R,11aS,13aR,13bR)-N-(7-acetamidoheptyl)-1',1',5a,5b,8,8,11a-heptamethyl-2',4'-dioxo-1-prop-1-en-2-ylspiro[2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-9,3'-cyclopentane]-3a-carboxamide CC(=C)C1CCC2(C1C3CCC4C5(CCC6(C(=O)CC(C6=O)(C)C)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)NCCCCCCCNC(=O)C 10.200 67242567 PUBCHEM:(67242567) 2 705.557 930 15.504 731136798280956881 731118092079247866 12659 +1 1 0.149 0.288 -203.222 1.000 1.000 247.217 C21H37NO [M + H]+ C21H38NO+ BFGAOVWMEHPBAM InChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20(2)23-21/h7-8,10-11,20H,3-6,9,12-19H2,1-2H3 2-(8,11-Heptadecadienyl)-5-methyl-2-oxazoline CCCCCC=CCC=CCCCCCCCC1=NCC(O1)C 7.000 5385583;101157 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5385583 101157) 67108866 320.295 930 15.506 731136799228869613 731118092121190910 12660 +1 1 0.206 0.206 -119.172 1.000 1.000 194.919 C19H35NO [M + H]+ C19H36NO+ HAOMWMNRCBLPLV InChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h15-18H,2-14H2,1H3,(H2,20,21) Nonadecadienamide CCCCCCCCCCCCCCC=CC=CC(=O)N 7.500 129853036 PUBCHEM:(129853036) 2 294.280 931 15.509 731136801128889343 731118093207515650 12661 +1 1 0.010 0.010 -229.334 1.000 0.964 35.456 C40H70N2O2 [M + H]+ C40H71N2O2+ DHWAZVWOKCGKID InChI=1S/C40H70N2O2/c1-3-5-7-15-23-29-39-37(27-21-17-11-9-13-19-25-33-41-35-43)31-32-38(40(39)30-24-16-8-6-4-2)28-22-18-12-10-14-20-26-34-42-36-44/h23-24,29-30,37-40H,3-22,25-28,31-34H2,1-2H3 2,3-bis[(E)-hept-1-enyl]-1,4-bis(9-isocyanatononyl)cyclohexane CCCCCC=CC1C(CCC(C1C=CCCCCC)CCCCCCCCCN=C=O)CCCCCCCCCN=C=O 17.400 87173936;140556121 PUBCHEM:(87173936 140556121) 2 611.552 931 15.515 731136788676000611 731118093249458694 12662 +1 1 0.675 0.675 -80.246 1.000 1.000 206.224 C22H35NO [M + H]+ C22H36NO+ BUFHXSXUDSRSHZ InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,9-trien-12-ynamide CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C 6.900 163000002 COCONUT:(CNP0273658);SUPERNATURAL:(SN0035586);PUBCHEM:(163000002);LOTUS:(Q104946063 Q104946062) 271581186 330.280 931 15.515 731136791138057094 731118093442396682 12663 +1 1 0.957 0.957 -97.064 1.000 1.000 169.194 C19H33NO [M + H]+ C19H34NO+ ARLNCELWGQDJPO InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3 1-[(2E,4E)-Tetradecadienoyl]Piperidine CCCCCCCCCC=CC=CC(=O)N1CCCCC1 6.300 21634290;11130083;71365554 COCONUT:(CNP0266874);SUPERNATURAL:(SN0013379);PUBCHEM:(21634290 11130083 71365554);DSSTox:(DTXSID90788961);LOTUS:(Q104917403);PUBMED:(null) 137710534722 292.264 931 15.517 731136792362793885 731118093538865682 12665 +1 1 0.023 0.023 -726.202 1.000 0.994 39.356 C35H50N2O5 [M + H]+ C35H51N2O5+ MQGFJXIGONAWLT InChI=1S/C35H50N2O5/c1-34(2,3)36(21-23-38)32(41)30-15-6-4-11-26(30)17-18-29(40)25-27-12-5-7-16-31(27)33(42)37(22-24-39)35-19-9-8-13-28(35)14-10-20-35/h4-7,11-12,15-16,28-29,38-40H,8-10,13-14,17-25H2,1-3H3 2-[4-[2-[[(7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxy-butyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide CC(C)(C)N(CCO)C(=O)C1=CC=CC=C1CCC(CC2=CC=CC=C2C(=O)N(CCO)C34CCCCC3CCC4)O 4.800 23644807;475033 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23644807 475033);PUBMED:(null) 16777282 579.380 931 15.519 731136796829727670 731118093580808726 12666 +1 1 0.545 0.545 -138.407 1.000 1.000 155.682 C23H41NO2 [M + H]+ C23H42NO2+ GRPWUOMZDOTPOW InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26) (9Z,12Z,15Z)-N-(2-hydroxyethyl)henicosa-9,12,15-trienamide CCCCCC=CCC=CCC=CCCCCCCCC(=O)NCCO 6.600 44333872 PUBCHEM:(44333872);PUBMED:(null) 66 364.321 931 15.522 731136797429513154 731118093668889118 12668 +1 1 0.776 0.905 -47.545 1.000 1.000 175.281 C20H35NO [M + H]+ C20H36NO+ QJFBVQUFPMOHQK InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4,10-trienamide CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 6.700 91697623;71665601;78144599 COCONUT:(CNP0203398);SUPERNATURAL:(SN0306930);PUBCHEM:(91697623 71665601 78144599);PUBMED:(null) 3145794 306.280 931 15.523 731136797542759373 731118093723415074 12669 +1 1 0.738 0.738 -61.709 1.000 1.000 147.802 C29H48O [M + H]+ C29H49O+ RUVUHIUYGJBLGI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3 Sitostenone CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C 9.300 154827842;86308800;124518240;15596633;5484202;86580216;137500531;137795118;162922465;162922466;162922467;162922468;162922469;125031816;125031817;125031818;59297122;146156349;140550676;10047335;579897;99572255;99572256;60123241;59809276;92860;241573;73946791 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0033934);TeroMol:(TKC116785 TKC119707);BloodExposome:(241573 5484202);LIPIDMAPS:(LMST01040249);SUPERNATURAL:(SN0335887);MESH:(5484202 15596633);FooDB:(FDB012138);PUBCHEM:(154827842 86308800 124518240 15596633 5484202 86580216 137500531 137795118 162922465 162922466 162922467 162922468 162922469 125031816 125031817 125031818 59297122 146156349 140550676 10047335 579897 99572255 99572256 60123241 59809276 92860 241573 73946791);COCONUT:(CNP0192047);METACYC:(CPD-13794);CHEBI:(68105);DSSTox:(DTXSID50862519);LOTUS:(Q105245834 Q105245828 Q105245835 Q27136596 Q105245829 Q104375942);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RUVUHIUYGJBLGI-UHFFFAOYSA-N) 140457805950 413.379 931 15.524 731136804241062943 731118093773746726 12670 +1 1 0.814 0.580 -48.953 1.000 1.000 204.927 C18H35NO [M + H]+ C18H36NO+ FATBGEAMYMYZAF InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20) Oleamide CCCCCCCCC=CCCCCCCCC(=O)N 6.600 5283387;5353370;154302321;148920514;1930;117642701;117065529 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002117 HMDB0247607);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1930 5283387 5353370);LIPIDMAPS:(LMFA08010004 LMFA08010011);SUPERNATURAL:(SN0080638);HSDB:(301-02-0);MESH:(1930 5283387 5353370);FooDB:(FDB012436);PUBCHEM:(5283387 5353370 154302321 148920514 1930 117642701 117065529);GNPS:(CCMSLIB00003139836);MACONDA:(CON00053);COCONUT:(CNP0300480);NORMAN:(NS00006123 NS00071116 NS00076579 NS00076664 NS00102378);METACYC:(CPD6666-1);CHEBI:(165592 116314);KEGG:(C19670);DSSTox:(DTXSID6027137 DTXSID60859314 DTXSID901017170);LOTUS:(Q27094678 Q27459975 Q4370);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 140651011950 282.280 932 15.525 731136820288470187 731118093819884074 12671 +1 1 0.830 0.830 -70.944 1.000 1.000 193.807 C21H35NO [M + H]+ C21H36NO+ OVIAKACTZLFBOR InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h7-8,12-13,15,18H,2-6,9-11,14,16-17,19-20H2,1H3 (2E,4E)-1-piperidin-1-ylhexadeca-2,4,9-trien-1-one CCCCCCC=CCCCC=CC=CC(=O)N1CCCCC1 6.400 155293300 NORMAN:(NS00097087);SUPERNATURAL:(SN0276190);PUBCHEM:(155293300) 1310722 318.280 932 15.526 731136798448729052 731118093874410030 12672 +1 1 0.989 0.989 -25.536 1.000 0.900 51.430 C16H17NO3 [M + H]+ C16H18NO3+ GQIJYUMTOUBHSH InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2 Trichostachine C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 2.878 636537;643727;11471237;88779280;117669 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0029374);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0112566);MESH:(636537);FooDB:(FDB000444);PUBCHEM:(636537 643727 11471237 88779280 117669);GNPS:(CCMSLIB00000566778);COCONUT:(CNP0202571);CHEBI:(9691);KEGG:(C10174);DSSTox:(DTXSID20180595);LOTUS:(Q105015410 Q105015409 Q104167388 Q105015408 Q27108470);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(GQIJYUMTOUBHSH-UHFFFAOYSA-N) 138364850558 272.128 932 15.526 731136803356064786 731118093912158770 12673 +1 1 0.083 0.083 -337.856 1.000 1.000 45.660 C42H82NO8P [M + H]+ C42H83NO8P+ YGJFBNYJQXQTMU InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1 1-dodecanoyl-2-(11Z-docosenoyl)-glycero-3-phosphocholine CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC 13.700 52922152;52922153 MiMeDB:(MMDBc0045457);CHEBI:(178449);LIPIDMAPS:(LMGP01011335);PUBCHEM:(52922152 52922153) 3221225506 760.582 932 15.527 731136799203703787 731118093958296118 12674 +1 1 0.664 0.664 -165.323 1.000 1.000 92.972 C26H39NO3 [M + H]+ C26H40NO3+ GMPNJJVIJHGHTQ InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2 8.300 73089757;11761449 COCONUT:(CNP0200260);SUPERNATURAL:(SN0109751);PUBCHEM:(73089757 11761449);LOTUS:(Q105012058 Q105012057) 271581186 414.301 932 15.529 731136811358796908 731118093996044858 12675 +1 1 -Infinity -Infinity -621.720 1.000 1.000 213.059 C27H53N9O5 [M + H]+ C27H54N9O5+ APYIFNRNYTUMBR InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33) 1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]-N-[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N -0.552 126808 MESH:(126808);PUBCHEM:(126808);DSSTox:(DTXSID20932192);PUBMED:(null) 137438953542 584.422 932 15.531 731136822138158253 731118094042182206 12676 +1 1 0.036 0.036 -242.560 0.627 0.687 44.084 C11H13F3N2O3 [M + H]+ C11H14F3N2O3+ VMBKOJHFTUVSBM InChI=1S/C11H13F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6,18-19H,1-2H3,(H,15,17) CC(C)C(=O)NC1=CC(=C(C=C1)N(O)O)C(F)(F)F 2.702 91284701 COCONUT:(CNP0471128);SUPERNATURAL:(SN0393937);PUBCHEM:(91284701) 3145730 279.094 932 15.534 731136801913224193 731118094084125250 12677 +1 1 0.709 0.709 -59.860 1.000 1.000 244.329 C23H35NO [M + H]+ C23H36NO+ VPLAVHOOGNSQTN InChI=1S/C23H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h8-11,17,20H,2-5,12-16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,8,10-trien-12-yn-1-one CCCCCC#CC=CC=CCCCCC=CC(=O)N1CCCCC1 6.800 162914004 COCONUT:(CNP0183069);SUPERNATURAL:(SN0396579);PUBCHEM:(162914004);LOTUS:(Q105290846 Q105290845) 271581186 342.280 932 15.534 731136803288955916 731118094130262598 12678 +1 1 0.049 0.049 -632.825 1.000 0.963 33.038 C46H65N3O3 [M + H]+ C46H66N3O3+ HDDNNWCXBCBTMU InChI=1S/C46H65N3O3/c1-29(26-48-3)35-22-40(49-27-35)33-9-6-10-36(20-33)43(2)42-34-12-14-37(28-50)46(42,47)41-11-7-8-31-21-39(51)15-13-32(31)18-30-19-38(45(41,24-34)52-43)25-44(23-30)16-4-5-17-44/h13,15,21-22,27,29-30,33-34,36-38,41-42,48-51H,4-6,8-10,12,14,16-20,23-26,28,47H2,1-3H3 18'-amino-19'-(hydroxymethyl)-24'-methyl-24'-(3-{4-[1-(methylamino)propan-2-yl]-1H-pyrrol-2-yl}cyclohexyl)-25'-oxaspiro[cyclopentane-1,4'-hexacyclo[20.3.1.1²,⁶.0¹,¹⁷.0⁸,¹³.0¹⁸,²³]heptacosane]-8',10',12'-trien-15'-yn-11'-ol CC(CNC)C1=CNC(=C1)C2CCCC(C2)C3(C4C5CCC(C4(C6C#CCC7=C(CC8CC(C6(C5)O3)CC9(C8)CCCC9)C=CC(=C7)O)N)CO)C 8.500 163100024;163100025 COCONUT:(CNP0420854);SUPERNATURAL:(SN0122378);PUBCHEM:(163100024 163100025) 3145730 708.512 932 15.535 731136826802224364 731118094172205642 12679 +1 1 0.037 0.037 -286.609 1.000 1.000 127.908 C29H50N2O2 [M + H]+ C29H51N2O2+ SMEIBKQQBOLIMJ InChI=1S/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3 (2S,3S,5S,8R,9S,10S,13S,14S,16S,17S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol CC12CCC3C(C1CC(C2O)N4CCCCC4)CCC5C3(CC(C(C5)O)N6CCCCC6)C 5.400 20525615;21120459;97052245;97052246;146156992;75530426;100912011;100912012;100912013;100912014;70542633;99565219;99565220;54312959;131632411;140329088;114657;133655438;122130783;11826634;57285168;138107829 NORMAN:(NS00052353);PUBCHEM:(20525615 21120459 97052245 97052246 146156992 75530426 100912011 100912012 100912013 100912014 70542633 99565219 99565220 54312959 131632411 140329088 114657 133655438 122130783 11826634 57285168 138107829);DSSTox:(DTXSID80928910) 137439215618 459.395 932 15.535 731136812734528652 731118094214148686 12680 +1 1 -Infinity -Infinity -673.691 1.000 0.999 23.639 C42H80N4O5 [M + K]+ C42H80KN4O5+ RXXSPKYFIPDWMJ InChI=1S/C42H80N4O5/c1-5-7-25-31-45(3)39(47)29-23-19-15-11-9-13-17-21-27-35(43)33-37-41(49)42(50)38(51-37)34-36(44)28-22-18-14-10-12-16-20-24-30-40(48)46(4)32-26-8-6-2/h5-6,35-38,41-42,49-50H,1-2,7-34,43-44H2,3-4H3 12-amino-13-[5-[(2R)-2-amino-13-[methyl(pent-4-enyl)amino]-13-oxotridecyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-N-pent-4-enyltridecanamide CN(CCCC=C)C(=O)CCCCCCCCCCC(CC1C(C(C(O1)CC(CCCCCCCCCCC(=O)N(C)CCCC=C)N)O)O)N 8.100 89018689 PUBCHEM:(89018689) 2 759.573 932 15.540 731136804287200293 731118094289646166 12682 +1 1 0.567 0.567 -149.709 1.000 0.989 50.549 C24H30O7 [M + H]+ C24H31O7+ IPLYBANWKWSLTE InChI=1S/C24H30O7/c1-25-19-13-17(14-20(26-2)23(19)29-5)9-7-11-31-12-8-10-18-15-21(27-3)24(30-6)22(16-18)28-4/h7-10,13-16H,11-12H2,1-6H3 1,2,3-Trimethoxy-5-[3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]prop-1-enyl]benzene COC1=CC(=CC(=C1OC)OC)C=CCOCC=CC2=CC(=C(C(=C2)OC)OC)OC 4.200 162513333 PUBCHEM:(162513333) 2 431.207 933 15.542 731136807969799230 731118094331589210 12683 +1 2 0.044 0.044 -580.856 0.168 0.445 114.333 C26H44N4O3 [M + Na]+ C26H44N4NaO3+ HDOXJFBYXTYRDH InChI=1S/C26H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(31)30-23(25(32)33)20-19-22-29-26(27)28/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,30,31)(H,32,33)(H4,27,28,29) N-Arachidonoyl Arginine CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CCCN=C(N)N)C(=O)O 4.800 156963057 HMDB:(HMDB0241990);METACYC:(CPD-25771);PUBCHEM:(156963057) 2058 483.330 933 15.545 731136848184786399 731118094407086690 12685 +1 1 0.074 0.111 -501.794 1.000 0.196 162.701 C30H43NO4 [M + H]+ C30H44NO4+ GBZWEJDRTZPHRK InChI=1S/C30H43NO4/c1-18(2)9-10-27(3,33)22-16-28-11-12-30(22,34-4)26-29(28)13-14-31(17-19-5-6-19)23(28)15-20-7-8-21(32)25(35-26)24(20)29/h7-8,18-19,22-23,26,32-33H,5-6,9-17H2,1-4H3 (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-5-methylhexan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol CC(C)CCC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O 5.007 129012218;71624447;71624776;71737863;171241;90473216 BloodExposome:(129012217);PUBCHEM:(129012218 71624447 71624776 71737863 171241 90473216);DSSTox:(DTXSID90967552);PUBMED:(null) 137443147842 482.327 933 15.545 731136855201857076 731118094369337950 12684 +1 1 0.055 0.073 -347.821 1.000 1.000 90.512 C31H41NO3 [M + H]+ C31H42NO3+ DHEJKONKJWLHGP InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34) 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC 9.500 122566 NORMAN:(NS00029229);PUBCHEM:(122566);DSSTox:(DTXSID7067661) 137439215618 476.316 933 15.545 731136889792282575 731118094449029734 12686 +1 1 0.035 0.035 -549.357 1.000 1.000 85.526 C34H50N2O2 [M + H]+ C34H51N2O2+ YGWGLTKJAUDPSS InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1 CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C 0.000 SUPERNATURAL:(SN0450068) 1048576 519.395 933 15.546 731136900772970522 731118094490972778 12687 +1 2 0.060 0.060 -289.800 0.145 0.387 118.529 C34H54O16 [M + Na]+ C34H54NaO16+ RDYNWJOYWLBRBG InChI=1S/C34H54O16/c35-18-5-1-16(2-6-18)3-8-27(41)46-14-34(44)15-47-33(31(34)43)50-30-28(42)24(40)13-45-32(30)49-26-12-20-22(38)10-19(36)11-25(20)48-29(26)17-4-7-21(37)23(39)9-17/h3,8,16-26,28-33,35-40,42-44H,1-2,4-7,9-15H2 [5-[2-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate C1CC(CCC1C=CC(=O)OCC2(COC(C2O)OC3C(C(COC3OC4CC5C(CC(CC5OC4C6CCC(C(C6)O)O)O)O)O)O)O)O -2.500 162890436;162890437;162890438;162890439 COCONUT:(CNP0157337);SUPERNATURAL:(SN0018119);PUBCHEM:(162890436 162890437 162890438 162890439) 3145730 741.328 933 15.549 731136882959761295 731118094528721518 12688 +1 1 0.410 0.410 -305.398 1.000 1.000 32.916 C44H82NO8P [M + H]+ C44H83NO8P+ HZHAEVXGLQPJBM InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/p+1 (2-Octadeca-4,7-dienoyloxy-3-octadec-4-enoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC 13.500 134737138;134737139;132993331;132993332 PUBCHEM:(134737138 134737139 132993331 132993332) 2 784.585 933 15.549 731136806535347260 731118094566470258 12689 +1 2 0.075 0.075 -264.307 0.282 0.820 25.410 C15H19N3O4S [M + H]+ C15H20N3O4S+ PBGMONRFPQNYDY InChI=1S/C15H19N3O4S/c1-10(2)11-5-7-12(8-6-11)16-23(21,22)13-9-17(3)15(20)18(4)14(13)19/h5-10,16H,1-4H3 1,3-dimethyl-2,4-dioxo-N-(4-propan-2-ylphenyl)-5-pyrimidinesulfonamide CC(C)C1=CC=C(C=C1)NS(=O)(=O)C2=CN(C(=O)N(C2=O)C)C 1.300 5310479 CHEBI:(120939);PUBCHEM:(5310479);PUBMED:(null) 98 338.116 933 15.556 731136810083728470 731118094612607606 12690 +1 1 0.021 0.021 -407.129 1.000 0.991 44.152 C34H46O7 [M + Na]+ C34H46NaO7+ SXPHINZZVYORPV InChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3 3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-1-yl]ethyl}-5-oxo-2,5-dihydrofuran-2-yl 3-phenylprop-2-enoate CC1(CCCC2(C1CCC3(C2CCC(C3CC(C4=CC(=O)OC4OC(=O)C=CC5=CC=CC=C5)O)(CO)O)C)C)C 5.900 85228224;162888636;131753123;10674516 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0155363);HMDB:(HMDB0041367);TeroMol:(TKC046604 TKC168184);CHEBI:(176068);SUPERNATURAL:(SN0358035);FooDB:(FDB021292);PUBCHEM:(85228224 162888636 131753123 10674516);DSSTox:(DTXSID801099288);LOTUS:(Q105263260);PUBCHEMANNOTATIONDRUG:(null) 138306125866 589.315 934 15.559 731136810314415201 731118094650356346 12691 +1 1 0.080 0.080 -458.868 1.000 1.000 88.014 C36H53NO7 [M + H]+ C36H54NO7+ DPIUYTPGQBRNHI InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41) 18-hydroxy-9-methoxy-3,6,19,24-tetramethyl-20-(3-methylbut-1-en-1-yl)-7-methylidene-21,26-dioxa-16-azabicyclo[13.10.3]octacosa-3,5,15(28),24-tetraene-17,22,27-trione CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C 5.500 163097402;85220076;119080539;119080541;152772169;10651394;10746321 COCONUT:(CNP0418528);SUPERNATURAL:(SN0071875);PUBCHEM:(163097402 85220076 119080539 119080541 152772169 10651394 10746321);LOTUS:(Q104986524 Q104986526) 271581186 612.391 934 15.560 731136854069394974 731118094734242434 12693 +1 1 0.080 0.080 -253.211 1.000 0.500 233.645 C34H49NO7 [M + H]+ C34H50NO7+ VYRJGXKRTSKCSF InChI=1S/C34H49NO7/c1-24(2)21-33(39)35-20-19-26(4)22-27(5)32-23-25(3)13-9-7-11-15-31(41-28(6)36)30(38)18-17-29(37)14-10-8-12-16-34(40)42-32/h7,9,12-13,16-22,27,29-32,37-38H,8,10-11,14-15,23H2,1-6H3,(H,35,39) [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate CC1=CC=CCCC(C(C=CC(CCCC=CC(=O)OC(C1)C(C)C=C(C)C=CNC(=O)C=C(C)C)O)O)OC(=O)C 6.000 89990117;57792629;57792648 PUBCHEM:(89990117 57792629 57792648) 2 584.359 934 15.560 731136871165378304 731118094692299390 12692 +1 1 0.210 0.210 -162.816 1.000 1.000 146.446 C24H35NO [M + H]+ C24H36NO+ NJBAAGYLWCYGBA InChI=1S/C24H35NO/c26-24-20-14-6-4-2-1-3-5-8-15-21-25(24)22-16-9-7-11-17-23-18-12-10-13-19-23/h10,12-13,18-19H,1-9,14-16,20-22H2 1-(6-Phenyl-5-hexynyl)azacyclotridecane-2-one C1CCCCCC(=O)N(CCCCC1)CCCCC#CC2=CC=CC=C2 6.800 101042728 PUBCHEM:(101042728) 2 354.279 934 15.563 731136812495453315 731118094809739910 12694 +1 1 0.033 0.033 -289.700 0.849 0.224 108.070 C28H34O6 [M + H3N + H]+ C28H38NO6+ LZENOAGERLXZPK InChI=1S/C28H34O6/c1-15(29)34-20-13-18-25(2,3)19(30)8-11-26(18,4)17-7-10-27(5)21(16-9-12-33-14-16)22(31)23(32)24(27)28(17,20)6/h8-9,11-12,14,17-18,20-21,32H,7,10,13H2,1-6H3 15-Hydroxyazadiradione CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=C(C(=O)C(C4(CC3)C)C5=COC=C5)O)C)C)(C)C 4.700 52951756;75971731 COCONUT:(CNP0085185);TeroMol:(TKC077162);CHEBI:(67283);SUPERNATURAL:(SN0219395);PUBCHEM:(52951756 75971731);DSSTox:(DTXSID201112804);LOTUS:(Q27135742);PUBMED:(null) 137718923362 484.270 934 15.573 731136822268181691 731118094851682954 12696 +1 1 0.074 0.074 -538.302 1.000 1.000 41.823 C30H41NO6 [M + H]+ C30H42NO6+ IUWGHGBNAKECBW InChI=1S/C30H41NO6/c1-29(2,3)22-9-11-26-27(18-22)35-17-15-32-14-16-34-25-10-8-23(30(4,5)6)19-28(25)37-21-24(20-36-26)33-13-7-12-31/h8-11,18-19,24H,7,13-17,20-21H2,1-6H3 3-[(9,22-Ditert-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(20),7(12),8,10,21,23-hexaen-4-yl)oxy]propanenitrile CC(C)(C)C1=CC2=C(C=C1)OCCOCCOC3=C(C=CC(=C3)C(C)(C)C)OCC(CO2)OCCC#N 6.100 21857733 PUBCHEM:(21857733) 2 512.301 934 15.573 731136822977019084 731118094893625998 12697 +1 2 0.028 0.028 -236.363 0.090 0.337 71.912 C30H32O6 [M + H]+ C30H33O6+ VLVBXHBIJRSJKD InChI=1S/C30H32O6/c1-2-30(21-3-9-24(10-4-21)31-15-27-18-34-27,22-5-11-25(12-6-22)32-16-28-19-35-28)23-7-13-26(14-8-23)33-17-29-20-36-29/h3-14,27-29H,2,15-20H2,1H3 1,1,1-Tris(p-glycidyloxyphenyl)propane CCC(C1=CC=C(C=C1)OCC2CO2)(C3=CC=C(C=C3)OCC4CO4)C5=CC=C(C=C5)OCC6CO6 5.400 56843690 NORMAN:(NS00061785);PUBCHEM:(56843690);DSSTox:(DTXSID30887447) 137439215618 489.225 935 15.575 731136827787885818 731118094931374738 12698 +1 1 0.240 0.345 -220.976 1.000 1.000 98.300 C26H41NO3 [M + H]+ C26H42NO3+ QLXBKYBHBQBEFT InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h7-8,10-11,19-21,28H,3-6,9,12-18,22H2,1-2H3,(H,27,29) N-[(4-hydroxy-3-methoxyphenyl)methyl]octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 7.400 6507149;6444746;70465337;204628 COCONUT:(CNP0129754);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0309011);PUBCHEM:(6507149 6444746 70465337 204628);DSSTox:(DTXSID80242466);PUBMED:(null) 137509208130 416.317 935 15.576 731136903696400455 731118094973317782 12699 +1 1 0.013 0.013 -468.300 1.000 1.000 160.992 C33H48N2O2 [M + H]+ C33H49N2O2+ IKAVOWKFORLLFA InChI=1S/C33H48N2O2/c1-21(35(6)7)23-15-17-30(4)25-14-13-24-29(2,3)26(34-28(37)22-11-9-8-10-12-22)16-18-32(24)20-33(25,32)27(36)19-31(23,30)5/h8-12,21,23-26H,13-20H2,1-7H3,(H,34,37) N-{15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzamide CC(C1CCC2(C1(CC(=O)C34C2CCC5C3(C4)CCC(C5(C)C)NC(=O)C6=CC=CC=C6)C)C)N(C)C 6.600 101603149;162973396;162973397;13970429 COCONUT:(CNP0245030);TeroMol:(TKC181704 TKC181705 TKC181703);SUPERNATURAL:(SN0147711);PUBCHEM:(101603149 162973396 162973397 13970429);LOTUS:(Q105114249) 279969794 505.380 935 15.577 731136833076903234 731118095011066522 12700 +1 1 0.048 0.048 -528.324 0.999 0.496 122.187 C36H51NO8 [M + H]+ C36H52NO8+ JHWAARQHIFZXRY InChI=1S/C36H51NO8/c1-19(2)20-5-6-23-26(39)7-11-32(18-38)27-8-12-31-9-4-10-33-22(17-37-3)13-21(29(31)24(33)15-28(40)45-33)16-34(31,42)36(27,44)30(41)25(14-20)35(23,32)43/h13,15,18-21,23,25-27,29-30,37,39,41-44H,4-12,14,16-17H2,1-3H3 12,19,20,21,31-pentahydroxy-29-[(methylamino)methyl]-27-oxo-16-(propan-2-yl)-28-oxaoctacyclo[21.5.2.1⁹,¹³.0¹,²⁵.0⁵,²¹.0⁵,²⁴.0⁸,²⁰.0¹⁸,³¹]hentriaconta-25,29-diene-9-carbaldehyde CC(C)C1CCC2C(CCC3(C2(C(C1)C(C4(C3CCC56C4(CC7C5C8=CC(=O)OC8(CCC6)C(=C7)CNC)O)O)O)O)C=O)O 0.700 163095143;163095144 COCONUT:(CNP0416427);SUPERNATURAL:(SN0165913);PUBCHEM:(163095143 163095144) 3145730 626.370 935 15.580 731136852165180939 731118095090758306 12702 +1 1 0.064 0.064 -403.247 1.000 0.999 157.881 C34H47NO8 [M + H]+ C34H48NO8+ PEZDGSUPQGGPDV InChI=1S/C34H47NO8/c1-6-35-17-32(18-39-2)23(36)15-24(41-4)34-21-14-20-22(40-3)16-33(38,27(31(34)35)29(42-5)30(32)34)26(21)28(20)43-25(37)13-12-19-10-8-7-9-11-19/h7-13,20-24,26-31,36,38H,6,14-18H2,1-5H3 11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3-phenylprop-2-enoate CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)OC)OC)O)COC 2.200 163190582;162852675;162852676 COCONUT:(CNP0115189);TeroMol:(TKC162445);SUPERNATURAL:(SN0283613);PUBCHEM:(163190582 162852675 162852676);LOTUS:(Q105207577) 279969794 598.339 935 15.580 731137412167684427 731118095048815262 12701 +1 1 0.069 0.069 -707.905 0.991 0.945 45.142 C34H41N3O10 [M + Na]+ C34H41N3NaO10+ RRJAKUXASCYIGF InChI=1S/C34H41N3O10/c1-19-10-9-13-23(38)12-8-6-7-11-21-14-25(39)31(32(41)30(21)34(42)46-19)24(17-28(40)35-18-29-36-20(2)37-47-29)22-15-26(43-3)33(45-5)27(16-22)44-4/h7,11,14-16,19,24,39,41H,6,8-10,12-13,17-18H2,1-5H3,(H,35,40) 3-(14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCC3=NC(=NO3)C)C4=CC(=C(C(=C4)OC)OC)OC)O 4.600 163093980;135640376 COCONUT:(CNP0414962);SUPERNATURAL:(SN0333201);PUBCHEM:(163093980 135640376) 3145730 674.267 935 15.580 731136914433818815 731118095128507046 12703 +1 1 0.994 0.994 -79.420 1.000 1.000 114.030 C27H39NO3 [M + H]+ C27H40NO3+ KXZKYCRWMZGOMF InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29) Brachystamide D CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 8.400 5315491;6324843;78384608 COCONUT:(CNP0158107);SUPERNATURAL:(SN0198464);PUBCHEM:(5315491 6324843 78384608);LOTUS:(Q105147609 Q105147610) 271581186 426.301 935 15.581 731137419289612665 731118095166255786 12704 +1 1 0.012 0.065 -326.589 0.997 0.986 7.796 C22H39NO2 [M + Na]+ C22H39NNaO2+ GRALDOVISFMWKP InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,15-16,24H,2-5,8,11-14,17-21H2,1H3,(H,23,25) (5Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,11,14-trienamide CCCCCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.800 155558297 LIPIDMAPS:(LMFA08040065);PUBCHEM:(155558297);PUBMED:(null) 2147483714 372.288 935 15.582 731137480748749503 731118095245947570 12706 +1 1 0.090 0.183 -327.985 1.000 0.714 111.186 C33H45NO7 [M + H]+ C33H46NO7+ QNCJLCAJHJQEGR InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(35)33-21-15-20-22(39-3)16-32(37,26(30(33)34)28(40-4)29(31)33)25(21)27(20)41-24(36)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,35,37H,5,13-18H2,1-4H3 14-O-Cinnamoylneoline CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)OC)O)COC 2.600 42615058;101253592;85293988;162871125;162871126;162871127;10864713 COCONUT:(CNP0135703);TeroMol:(TKC165297 TKC165299 TKC165298);SUPERNATURAL:(SN0309912);PUBCHEM:(42615058 101253592 85293988 162871125 162871126 162871127 10864713);LOTUS:(Q105224329 Q105224328);KNAPSACK:(QNCJLCAJHJQEGR-UHFFFAOYSA-N) 279969810 568.328 935 15.583 731137537631900762 731118095296279222 12707 +1 1 0.133 0.133 -312.803 1.000 0.999 64.259 C36H42O11 [M + H]+ C36H43O11+ RGGORDDXSRRICW InChI=1S/C36H42O11/c1-7-22-26(46-30(40)20-14-10-8-11-15-20)27-34(5)23(18-24(45-19(2)37)36(27,44)32(42)35(22,6)43)33(3,4)28(39)25(38)29(34)47-31(41)21-16-12-9-13-17-21/h7-17,22-29,38-39,43-44H,1,18H2,2-6H3 10-(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,7,10a-tetrahydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)O)O)(C)C 3.700 162859759;162859760 COCONUT:(CNP0122715);SUPERNATURAL:(SN0324509);PUBCHEM:(162859759 162859760) 3145730 651.282 935 15.584 731136856388845130 731118095392748222 12709 +1 1 0.097 0.097 -362.235 0.518 0.454 48.350 C36H42O11 [M + K]+ C36H42KO11+ RGGORDDXSRRICW InChI=1S/C36H42O11/c1-7-22-26(46-30(40)20-14-10-8-11-15-20)27-34(5)23(18-24(45-19(2)37)36(27,44)32(42)35(22,6)43)33(3,4)28(39)25(38)29(34)47-31(41)21-16-12-9-13-17-21/h7-17,22-29,38-39,43-44H,1,18H2,2-6H3 10-(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,7,10a-tetrahydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)O)O)(C)C 3.700 162859759;162859760 COCONUT:(CNP0122715);SUPERNATURAL:(SN0324509);PUBCHEM:(162859759 162859760) 3145730 689.238 935 15.584 731137573279290706 731118095338222266 12708 +1 1 0.056 0.056 -302.121 1.000 1.000 125.864 C30H39NO3 [M + H]+ C30H40NO3+ PTYDPHZMHSTYSK InChI=1S/C30H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(32)31-24-23-27-21-22-28-29(25-27)34-26-33-28/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,25H,2,5,8,11,14,17,20,23-24,26H2,1H3,(H,31,32) (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-(1,3-Benzodioxole-5-yl)ethyl]-3,6,9,12,15,18-henicosahexaeneamide CCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)NCCC1=CC2=C(C=C1)OCO2 7.761 101503093 PUBCHEM:(101503093) 2 462.301 935 15.584 731136861363289723 731118095447274178 12710 +1 1 0.243 0.243 -268.831 0.997 0.990 47.071 C36H42O11 [M + Na]+ C36H42NaO11+ RGGORDDXSRRICW InChI=1S/C36H42O11/c1-7-22-26(46-30(40)20-14-10-8-11-15-20)27-34(5)23(18-24(45-19(2)37)36(27,44)32(42)35(22,6)43)33(3,4)28(39)25(38)29(34)47-31(41)21-16-12-9-13-17-21/h7-17,22-29,38-39,43-44H,1,18H2,2-6H3 10-(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,7,10a-tetrahydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)O)O)(C)C 3.700 162859759;162859760 COCONUT:(CNP0122715);SUPERNATURAL:(SN0324509);PUBCHEM:(162859759 162859760) 3145730 673.264 935 15.585 731136846217657786 731118095539548874 12712 +1 1 0.201 0.201 -163.889 1.000 1.000 81.631 C22H39NO2 [M + H]+ C22H40NO2+ GRALDOVISFMWKP InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,15-16,24H,2-5,8,11-14,17-21H2,1H3,(H,23,25) (5Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,11,14-trienamide CCCCCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.800 155558297 LIPIDMAPS:(LMFA08040065);PUBCHEM:(155558297);PUBMED:(null) 2147483714 350.306 935 15.585 731137574118151520 731118095493411526 12711 +1 1 0.654 0.654 -95.248 1.000 1.000 231.329 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 935 15.586 731136847270428120 731118095585686222 12713 +1 1 0.017 0.017 -750.187 0.999 0.876 56.270 C37H52N2O5 [M + H]+ C37H53N2O5+ OCGZOEJIBOOZMK InChI=1S/C37H52N2O5/c1-3-5-10-28-37-17-13-24(30(33(37)35(42)44-28)23(9-8-19-40)22-14-18-39-29(38)20-22)25-11-12-26-27(43-34(41)31(26)32(25)37)21-36(4-2)15-6-7-16-36/h10,21-25,29,32,39-40H,3-9,11-20,38H2,1-2H3 12-[1-(2-Aminopiperidin-1-ium-4-yl)-4-hydroxybutyl]-16-butylidene-6-[(1-ethylcyclopentyl)methylidene]-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione CCCC=C1C23CCC(C4C2C5=C(CC4)C(=CC6(CCCC6)CC)OC5=O)C(=C3C(=O)O1)C(CCCO)C7CCNC(C7)N 5.900 163138561;163138562;163138563;163138564 COCONUT:(CNP0450718);SUPERNATURAL:(SN0157872);PUBCHEM:(163138561 163138562 163138563 163138564) 3145730 605.396 935 15.587 731136864848756382 731118095627629266 12714 +1 1 0.112 0.112 -205.204 1.000 1.000 100.827 C28H50N2O2 [M + H]+ C28H51N2O2+ MILJWJVANDMROE InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(14-12-10-8-2)24(23)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32) N-(2-methylpropyl)-5-{2-[(2-methylpropyl)carbamoyl]eth-1-en-1-yl}-4,6-dipentylcyclohex-2-ene-1-carboxamide CCCCCC1C=CC(C(C1C=CC(=O)NCC(C)C)CCCCC)C(=O)NCC(C)C 8.300 11259394;72773054 COCONUT:(CNP0196024);SUPERNATURAL:(SN0226556);PUBCHEM:(11259394 72773054);LOTUS:(Q105165063 Q105165062) 271581186 447.395 935 15.590 731136855046667819 731118095665378006 12715 +1 1 -Infinity -Infinity -629.240 1.000 0.999 20.871 C44H80N4O5 [M + K]+ C44H80KN4O5+ ILSAHNWGAFZXCW InChI=1S/C44H80N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-32-41(50)47-35-27-30-39(47)43(52)45-34-26-25-29-38(37-49)46-44(53)40-31-28-36-48(40)42(51)33-24-22-20-18-16-14-12-10-8-6-4-2/h37-40H,3-36H2,1-2H3,(H,45,52)(H,46,53) myristoyl-DL-Pro-DL-Lys(1)-al.myristoyl-DL-Pro-(1) CCCCCCCCCCCCCC(=O)N1CCCC1C(=O)NCCCCC(C=O)NC(=O)C2CCCN2C(=O)CCCCCCCCCCCCC 12.100 140822086 PUBCHEM:(140822086) 2 783.573 935 15.591 731136849313054186 731118095707321050 12716 +1 1 0.980 0.980 -72.779 1.000 1.000 155.432 C26H41NO2 [M + H]+ C26H42NO2+ JTSNNDBVDQFVEG InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h6-7,9-10,18-21,28H,2-5,8,11-17,22-23H2,1H3,(H,27,29) Termitomycamide E CCCCCC=CCC=CCCCCCCCC(=O)NCCC1=CC=C(C=C1)O 7.900 124648621;74955876;44222268 COCONUT:(CNP0204803);SUPERNATURAL:(SN0174995);PUBCHEM:(124648621 74955876 44222268);LOTUS:(Q104169859 Q77624885) 271581186 400.322 936 15.593 731136849724095989 731118095745069790 12717 +1 1 0.291 0.291 -165.105 1.000 1.000 84.498 C18H33NO [M + H]+ C18H34NO+ QFIHQWXKTUONPL InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H2,19,20) Octadecadienamide CCCCCCCCCCCCCC=CC=CC(=O)N 7.000 22367424;154234226;154487917;160400786;54225156;143919161;138402940 SUPERNATURAL:(SN0303876);PUBCHEM:(22367424 154234226 154487917 160400786 54225156 143919161 138402940);LOTUS:(Q104396729) 269484034 280.264 936 15.596 731136850000920056 731118095820567266 12718 +1 1 0.014 0.033 -486.021 1.000 0.997 22.800 C27H43NO4 [M + K]+ C27H43KNO4+ RTQDXHMAHWNJLQ InChI=1S/C27H43NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3 CC1CCC2C(C3CCC4C(C3C[N+]2(C1)[O-])CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O 3.300 124839494;124839495;124867808;124867809;163184364;163190131;16395822;16397295;102119836;3730728 SUPERNATURAL:(SN0334998);PUBCHEM:(124839494 124839495 124867808 124867809 163184364 163190131 16395822 16397295 102119836 3730728);LOTUS:(Q105245339 Q110077590);PUBMED:(null) 269484098 484.283 936 15.600 731136834314222936 731118095887676134 12720 +1 3 0.061 0.061 -319.263 0.046 0.065 43.569 C24H46N2O4 [M + Na]+ C24H46N2NaO4+ WQSCZRSBIWNPKF InChI=1S/C24H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)25-18-19-26(22(2)27)20-21-30-23(3)28/h4-21H2,1-3H3,(H,25,29) 2-(Acetyl(2-((1-oxohexadecyl)amino)ethyl)amino)ethyl acetate CCCCCCCCCCCCCCCC(=O)NCCN(CCOC(=O)C)C(=O)C 6.300 3023251 NORMAN:(NS00039884);PUBCHEM:(3023251);DSSTox:(DTXSID00240207) 137439215618 449.336 936 15.600 731136840844754317 731118095929619178 12721 +1 1 0.065 0.177 -352.715 1.000 1.000 27.431 C42H82NO8P [M + Na]+ C42H82NNaO8P+ YGJFBNYJQXQTMU InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1 1-dodecanoyl-2-(11Z-docosenoyl)-glycero-3-phosphocholine CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC 13.700 52922152;52922153 MiMeDB:(MMDBc0045457);CHEBI:(178449);LIPIDMAPS:(LMGP01011335);PUBCHEM:(52922152 52922153) 3221225506 782.569 936 15.600 731136835950001513 731118096000922350 12722 +1 2 0.396 0.396 -196.772 0.048 0.340 34.678 C44H64O2 [M + K]+ C44H64KO2+ BEDRRXQRDZROJI InChI=1S/C44H64O2/c1-15-30(24-33-26-35(42(6,7)8)28-38(40(33)46)44(12,13)14)29(2)36-23-19-18-21-31(36)20-16-17-22-32-25-34(41(3,4)5)27-37(39(32)45)43(9,10)11/h17-19,21-23,25-30,45-46H,15-16,20,24H2,1-14H3 2,4-Ditert-butyl-6-[3-[2-[4-(3,5-ditert-butyl-2-hydroxyphenyl)but-3-enyl]phenyl]-2-ethylbutyl]phenol CCC(CC1=C(C(=CC(=C1)C(C)(C)C)C(C)(C)C)O)C(C)C2=CC=CC=C2CCC=CC3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)O 14.600 123968193 PUBCHEM:(123968193) 2 663.455 936 15.602 731136864865533608 731118096055448306 12723 +1 1 0.050 0.263 -313.640 1.000 1.000 82.496 C27H43NO4 [M + H]+ C27H44NO4+ ZSDBUJBJWGVNKA InChI=1S/C27H44NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31-32H,4-14H2,1-3H3/q+1 CC1CCC2C(C3CCC4C(C3C[N+]2(C1)O)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O 3.400 124838007;124838008;124838009;124838010;44654662;98463800;98463802;98463803;98463804;3903817 SUPERNATURAL:(SN0478833);PUBCHEM:(124838007 124838008 124838009 124838010 44654662 98463800 98463802 98463803 98463804 3903817) 1048578 446.327 936 15.602 731136843189370281 731118096097391350 12724 +1 1 0.412 0.412 -68.978 1.000 1.000 83.593 C18H37NO [M + H]+ C18H38NO+ LYRFLYHAGKPMFH InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20) octadecanamide CCCCCCCCCCCCCCCCCC(=O)N 6.576 149251719;31292;57432293 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0034146);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(31292);LIPIDMAPS:(LMFA08010003);SUPERNATURAL:(SN0218991);HSDB:(124-26-5);MESH:(31292);FooDB:(FDB012421);PUBCHEM:(149251719 31292 57432293);GNPS:(CCMSLIB00003139741);MACONDA:(CON00105);COCONUT:(CNP0310603);NORMAN:(NS00003249 NS00102453);CHEBI:(34900);KEGG:(C13846);DSSTox:(DTXSID9027025);LOTUS:(Q27116315);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null);KNAPSACK:(LYRFLYHAGKPMFH-UHFFFAOYSA-N) 140651009918 284.295 936 15.603 731136839620017543 731118096135140090 12725 +1 4 -Infinity -Infinity -491.182 0.023 0.024 2.628 C44H76N6O6 [M + H]+ C44H77N6O6+ GCYHFSQKJRLTOE InChI=1S/C44H76N6O6/c1-5-7-9-13-17-29-45(3)41(53)35-23-21-33-49(35)43(55)37-25-19-31-47(37)39(51)27-15-11-12-16-28-40(52)48-32-20-26-38(48)44(56)50-34-22-24-36(50)42(54)46(4)30-18-14-10-8-6-2/h35-38H,5-34H2,1-4H3 1,8-Octanedione, 1,8-bis(2-[2-(N-heptyl-N-methylaminocarbonyl)pyrrolidin-1-yl]carbonylpyrrolidin-1-yl)- CCCCCCCN(C)C(=O)C1CCCN1C(=O)C2CCCN2C(=O)CCCCCCC(=O)N3CCCC3C(=O)N4CCCC4C(=O)N(C)CCCCCCC 6.800 551136 PUBCHEM:(551136) 2 785.589 936 15.603 731136850810420733 731118096172888830 12726 +1 1 0.063 0.242 -499.710 1.000 1.000 22.534 C27H43NO4 [M + Na]+ C27H43NNaO4+ RTQDXHMAHWNJLQ InChI=1S/C27H43NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3 CC1CCC2C(C3CCC4C(C3C[N+]2(C1)[O-])CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O 3.300 124839494;124839495;124867808;124867809;163184364;163190131;16395822;16397295;102119836;3730728 SUPERNATURAL:(SN0334998);PUBCHEM:(124839494 124839495 124867808 124867809 163184364 163190131 16395822 16397295 102119836 3730728);LOTUS:(Q105245339 Q110077590);PUBMED:(null) 269484098 468.309 936 15.603 731136857466781277 731118096219026178 12727 +1 1 0.169 0.169 -114.623 1.000 0.970 56.333 C9H15NO6 [M + H]+ C9H16NO6+ IWTIBPIVCKUAHK InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16) 3-[Bis(2-carboxylatoethyl)amino]propanoate C(CN(CCC(=O)O)CCC(=O)O)C(=O)O -3.500 149151926;98537 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(98537);PUBCHEM:(149151926 98537);DSSTox:(DTXSID70231248);PUBMED:(null) 137510256706 234.098 936 15.603 731136846452538823 731118096336466698 12729 +1 1 0.049 0.049 -445.765 1.000 1.000 57.086 C35H52N2O5 [M + H]+ C35H53N2O5+ OSRQPURTEAIJPO InChI=1S/C35H52N2O5/c1-2-3-4-5-8-13-29(38)14-9-6-7-10-15-30(34(40)41)33(39)16-19-35(42)18-11-12-27(35)23-28-22-26-21-25-17-20-36-31(25)24-32(26)37-28/h17,20-22,24,27,29-30,33,38-39,42H,2-16,18-19,23H2,1H3,(H,40,41) 6-({2-[4-carboxylato-3-hydroxy-4-(7-hydroxytetradecyl)butyl]-2-hydroxycyclopentyl}methyl)pyrrolo[3,2-f]indol-1-ium CCCCCCCC(CCCCCCC(C(CCC1(CCCC1CC2=NC3=CC4=NC=CC4=CC3=C2)O)O)C(=O)O)O 6.900 162924480;162924481;162924482 COCONUT:(CNP0194137);SUPERNATURAL:(SN0274267);PUBCHEM:(162924480 162924481 162924482) 3145730 581.396 936 15.604 731136845794033071 731118096382604046 12730 +1 1 0.347 0.347 -283.965 1.000 1.000 24.024 C42H80NO8P [M + H]+ C42H81NO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 758.570 936 15.605 731136865339489976 731118096458101522 12731 +1 1 0.901 0.901 -394.241 0.737 0.749 21.511 C41H76NO11P [M + H]+ C41H77NO11P+ JUQBZQRDIATGNE InChI=1S/C41H76NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-28-39(44)49-35-38(36-51-54(46,47)50-34-31-42(2,3)4)52-40(45)29-22-19-16-17-20-26-37(27-25-32-43)53-41-30-23-24-33-48-41/h25,27,32,37-38,41H,5-24,26,28-31,33-36H2,1-4H3/p+1 [(2S)-3-hexadecanoyloxy-2-[(E)-9-(oxan-2-yloxy)-12-oxododec-10-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(C=CC=O)OC1CCCCO1 9.300 10723983;10723984 PUBCHEM:(10723983 10723984) 2 790.524 936 15.605 731136866203516602 731118096630067990 12732 +1 1 0.115 0.238 -358.596 1.000 1.000 26.397 C42H78NO8P [M + H]+ C42H79NO8P+ RHYONYKZQNAHFM InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,18-21,40H,6-11,13,15-17,22-39H2,1-5H3/p+1 [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)OCC[N+](C)(C)C 12.100 134763806;134763807;52922599;52922600 LIPIDMAPS:(LMGP01011560);PUBCHEM:(134763806 134763807 52922599 52922600) 2147483650 756.554 936 15.605 731136846347681220 731118096684593946 12735 +1 1 0.153 0.153 -180.680 1.000 0.500 99.001 C20H37NO2 [M + H]+ C20H38NO2+ KQXDGUVSAAQARU InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23) N-(2-hydroxyethyl)octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCCO 5.600 5283446;5353406;71684713;44600493;2183 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0012252 HMDB0247196);MiMeDB:(MMDBc0000839);BloodExposome:(2183 5353406 5283446);LIPIDMAPS:(LMFA08040004);SUPERNATURAL:(SN0192986);MESH:(5283446);FooDB:(FDB028893);PUBCHEM:(5283446 5353406 71684713 44600493 2183);GNPS:(CCMSLIB00003139269);COCONUT:(CNP0187671);NORMAN:(NS00003368);METACYC:(CPD6666-4);CHEBI:(93530 64032);DSSTox:(DTXSID10887223);LOTUS:(Q27132980);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 141523425390 324.290 936 15.606 731136847152987602 731118096739119902 12736 +1 1 0.023 0.023 -663.101 1.000 1.000 140.902 C27H39NO3S [M + H]+ C27H40NO3S+ NPTBAEOEUMZYQL InChI=1S/C27H39NO3S/c1-5-24(30)28-14-15-32-25(31)17(2)21-8-9-22-20-7-6-18-16-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h10,12,16-17,20-23H,5-9,11,13-15H2,1-4H3,(H,28,30) S-[2-(Propanoylamino)ethyl] (2s)-2-[(8s,9s,10r,13s,14s,17r)-10,13-Dimethyl-3-Oxo-6,7,8,9,10,11,12,13,14,15,16,17-Dodecahydro-3h-Cyclopenta[a]phenanthren-17-Yl]propanethioate (Non-Preferred Name) CCC(=O)NCCSC(=O)C(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C 5.700 76871923 PUBCHEMANNOTATIONBIO;PUBCHEM:(76871923) 16777218 458.272 936 15.606 731136873942007585 731118096781062946 12737 +1 1 0.569 0.690 -143.829 1.000 1.000 245.787 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 936 15.607 731136890090078182 731118096864949030 12738 +1 1 0.622 0.622 -87.824 1.000 1.000 155.560 C24H37NO [M + H]+ C24H38NO+ JZEKLPLXPWAQPT InChI=1S/C24H37NO/c1-4-6-7-13-16-19-23(3)20-17-14-11-9-8-10-12-15-18-21-24(26)25-22-5-2/h2,9-12,16-17,19-20,23H,4,6-8,13-15,18,21-22H2,1,3H3,(H,25,26) (5Z,8Z,11Z,13S,14Z)-13-methyl-N-prop-2-ynylicosa-5,8,11,14-tetraenamide CCCCCC=CC(C)C=CCC=CCC=CCCCC(=O)NCC#C 6.500 145970762 PUBCHEM:(145970762);PUBMED:(null) 66 356.295 936 15.607 731136855625481791 731118096969806634 12740 +1 1 0.023 0.029 -177.161 1.000 1.000 142.898 C10H25NO3Si [M + H]+ C10H26NO3Si+ DTPZJXALAREFEY InChI=1S/C10H25NO3Si/c1-5-12-15(13-6-2,14-7-3)10-8-9-11-4/h11H,5-10H2,1-4H3 1-Propanamine, N-methyl-3-(triethoxysilyl)- CCO[Si](CCCNC)(OCC)OCC 2.362 80142 NORMAN:(NS00044931);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(80142);DSSTox:(DTXSID0064090) 137506324482 236.168 936 15.608 731136857294814805 731118097171133234 12743 +1 1 0.307 0.307 -287.412 1.000 1.000 27.634 C42H80NO8P [M + Na]+ C42H80NNaO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 780.554 937 15.610 731136858108509793 731118097326322490 12746 +1 1 0.421 0.421 -331.526 1.000 1.000 14.775 C44H82NO8P [M + H]+ C44H83NO8P+ HZHAEVXGLQPJBM InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/p+1 (2-Octadeca-4,7-dienoyloxy-3-octadec-4-enoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC 13.500 134737138;134737139;132993331;132993332 PUBCHEM:(134737138 134737139 132993331 132993332) 2 784.584 937 15.610 731136851141770759 731118097389237054 12747 +1 1 0.135 0.280 -346.184 1.000 1.000 21.572 C42H78NO8P [M + Na]+ C42H78NNaO8P+ RHYONYKZQNAHFM InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,18-21,40H,6-11,13,15-17,22-39H2,1-5H3/p+1 [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)OCC[N+](C)(C)C 12.100 134763806;134763807;52922599;52922600 LIPIDMAPS:(LMGP01011560);PUBCHEM:(134763806 134763807 52922599 52922600) 2147483650 778.538 937 15.611 731136851607338505 731118097489900358 12749 +1 1 0.457 0.457 -243.251 1.000 1.000 138.597 C39H74NO8P [M + H]+ C39H75NO8P+ FTCITDHJQWUTEF InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(41)45-31-37(32-47-49(43,44)46-28-27-40)48-39(42)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37H,3-32,40H2,1-2H3,(H,43,44) 1,2-di-(9R, 10S-methylene-hexadecanoyl)-sn-glycero-3-phosphoethanolamine CCCCCCC1CC1CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC2CC2CCCCCC 9.800 102515053;102515054;131841376 MiMeDB:(MMDBc0030438);METACYC:(CPD0-2216);LIPIDMAPS:(LMGP02011269);PUBCHEM:(102515053 102515054 131841376) 3221227522 716.522 937 15.611 731136867013017296 731118097540232010 12750 +1 1 0.060 0.060 -423.059 1.000 1.000 153.276 C29H41NO3 [M + H]+ C29H42NO3+ JYLXRDJEJNXLAL InChI=1S/C29H41NO3/c1-16-12-27(32)28(30-15-16)18(3)22-8-9-23-24-7-6-20-13-21(33-19(4)31)10-11-29(20,5)26(24)14-25(23)17(22)2/h6,8-9,16,18,21,24,26-28,30,32H,7,10-15H2,1-5H3 9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1H,2H,3H,4H,6H,6aH,11H,11aH,11bH-cyclohexa[a]fluoren-3-yl acetate CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)OC(=O)C)C)O 4.900 163089417;122178950 COCONUT:(CNP0406572);SUPERNATURAL:(SN0178724);PUBCHEM:(163089417 122178950);LOTUS:(Q105137097);PUBMED:(null) 271581250 452.317 937 15.612 731136859375189605 731118097586369358 12751 +1 1 0.370 0.370 -436.921 1.000 1.000 30.657 C37H59N3O5 [M + H]+ C37H60N3O5+ CQCJSKXBUNBVJK InChI=1S/C37H59N3O5/c1-33(2,3)27(21-26(41)13-18-35(39)14-7-6-8-15-35)32(45)40-23-37(34(4,5)36(37)16-10-17-36)22-28(40)29(42)20-25(30(43)31(38)44)19-24-11-9-12-24/h24-25,27-28H,6-23,39H2,1-5H3,(H2,38,44) 5-[(5R,8S)-7-[(2S)-6-(1-aminocyclohexyl)-2-tert-butyl-4-oxohexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide CC1(C2(C13CC(N(C3)C(=O)C(CC(=O)CCC4(CCCCC4)N)C(C)(C)C)C(=O)CC(CC5CCC5)C(=O)C(=O)N)CCC2)C 5.300 157656308 PUBCHEM:(157656308) 2 626.453 937 15.612 731136863158451846 731118097624118098 12752 +1 1 -Infinity -Infinity -627.212 1.000 0.999 19.415 C42H80N4O5 [M + K]+ C42H80KN4O5+ RXXSPKYFIPDWMJ InChI=1S/C42H80N4O5/c1-5-7-25-31-45(3)39(47)29-23-19-15-11-9-13-17-21-27-35(43)33-37-41(49)42(50)38(51-37)34-36(44)28-22-18-14-10-12-16-20-24-30-40(48)46(4)32-26-8-6-2/h5-6,35-38,41-42,49-50H,1-2,7-34,43-44H2,3-4H3 12-amino-13-[5-[(2R)-2-amino-13-[methyl(pent-4-enyl)amino]-13-oxotridecyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-N-pent-4-enyltridecanamide CN(CCCC=C)C(=O)CCCCCCCCCCC(CC1C(C(C(O1)CC(CCCCCCCCCCC(=O)N(C)CCCC=C)N)O)O)N 8.100 89018689 PUBCHEM:(89018689) 2 759.573 937 15.612 731136863884066449 731118097661866838 12753 +1 1 0.056 0.143 -340.532 1.000 1.000 51.236 C42H82NO8P [M + H]+ C42H83NO8P+ GPZLIYFJTIFANL InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1 1-(11Z-docosenoyl)-2-dodecanoyl-glycero-3-phosphocholine CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C 13.700 52923485;52923486 CHEBI:(178441);LIPIDMAPS:(LMGP01012004);PUBCHEM:(52923485 52923486) 2147483682 760.583 937 15.613 731136864563543708 731118097703809882 12754 +1 1 0.149 0.149 -209.571 0.864 0.780 48.945 C40H56O5 [M + Na]+ C40H56NaO5+ OWWSPDNLRSCPIS InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3 Vaucheriaxanthin CC(=CC=CC=C(C)C=CC=C(CO)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C 7.500 163026410;163026411;163026412;102060377 COCONUT:(CNP0304117);TeroMol:(TKC047173 TKC190522);LIPIDMAPS:(LMPR01070740);SUPERNATURAL:(SN0277351);PUBCHEM:(163026410 163026411 163026412 102060377);KNAPSACK:(OWWSPDNLRSCPIS-UHFFFAOYSA-N) 2159018002 639.403 937 15.613 731136868392943336 731118097741558622 12755 +1 1 0.119 0.119 -537.717 1.000 0.995 159.270 C38H52N2O4 [M + H]+ C38H53N2O4+ IYYLKQKRTJZEOV InChI=1S/C38H52N2O4/c1-3-5-10-28-38-19-13-25(32(33(38)35(42)44-28)37(17-8-9-18-37)23-14-20-40-29(39)21-23)24-11-12-26-27(43-34(41)30(26)31(24)38)22-36(4-2)15-6-7-16-36/h10,22-25,29,31,40H,3-9,11-21,39H2,1-2H3 12-[1-(2-Aminopiperidin-1-ium-4-yl)cyclopentyl]-16-butylidene-6-[(1-ethylcyclopentyl)methylidene]-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione CCCC=C1C23CCC(C4C2C5=C(CC4)C(=CC6(CCCC6)CC)OC5=O)C(=C3C(=O)O1)C7(CCCC7)C8CCNC(C8)N 7.800 162810657;162810658;162810659;162810660 COCONUT:(CNP0058361);SUPERNATURAL:(SN0006085);PUBCHEM:(162810657 162810658 162810659 162810660) 3145730 601.401 937 15.614 731136889431572419 731118097867387746 12756 +1 1 0.529 0.529 -230.395 1.000 1.000 108.193 C41H74NO8P [M + H]+ C41H75NO8P+ CMCPQFKZYMRAKT InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-20,39H,3-12,21-38,42H2,1-2H3,(H,45,46) 1,2-Bis-[(9Z,11Z)-Octadecadienoyl]-Sn-Glycero-3-Phosphoethanolamine CCCCCCC=CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CCCCCCC 9.700 9546736;134724368;85036789;122391236 COCONUT:(CNP0247523);MiMeDB:(MMDBc0047614);CHEBI:(131663);SUPERNATURAL:(SN0049512);PUBCHEM:(9546736 134724368 85036789 122391236);LIPID:(PE(18:2_18:2)) 5371854882 740.523 937 15.619 731136858133675618 731118097917719398 12759 +1 1 0.025 0.025 -270.134 1.000 0.073 10.323 C25H32O8 [M + K]+ C25H32KO8+ HOKPFFGRILZRLX InChI=1S/C25H32O8/c1-10(2)16(26)14-18(28)12(20(30)24(5,6)22(14)32)9-13-19(29)15(17(27)11(3)4)23(33)25(7,8)21(13)31/h10-11,28-31H,9H2,1-8H3 Japonicin A CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O 3.500 356268 COCONUT:(CNP0353497);SUPERNATURAL:(SN0131144 SN0212752);MESH:(356268);PUBCHEM:(356268);LOTUS:(Q105155718 Q105031341);PUBMED:(null) 271581254 499.174 937 15.619 731136860461514356 731118097959662442 12760 +1 1 0.027 0.057 -335.945 1.000 1.000 106.972 C31H43NO3 [M + H]+ C31H44NO3+ UTIMESSLYFMSPO InChI=1S/C31H43NO3/c1-4-6-7-8-9-10-11-12-23-34-30-20-15-28(16-21-30)24-32-29-18-13-27(14-19-29)17-22-31(33)35-25-26(3)5-2/h13-22,24,26H,4-12,23,25H2,1-3H3 [(2S)-2-methylbutyl] 3-[4-[(4-decoxyphenyl)methylideneamino]phenyl]prop-2-enoate CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC(C)CC 9.700 5363115;22831463;536416;54371202 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5363115 22831463 536416 54371202);DSSTox:(DTXSID80336798) 137506062338 478.332 937 15.620 731136867734437589 731118097997411182 12761 +1 1 0.067 0.067 -602.364 0.550 0.521 124.014 C37H68N2O13 [M + H]+ C37H69N2O13+ KYTWXIARANQMCA InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3 6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-10-(hydroxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one CCC1C(C(C(C(=NO)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O 2.471 154721521;154808507;58583205;124511469;124511470;124511529;124523535;58649460;124746288;124746289;124746290;124870974;124870975;124870976;124870977;124870978;124870979;124870980;124894477;124939222;161762657;157283069;157298249;9918903;6537896;159590562;23229406;23232419;5483652;16395527;16398213;126455922;51346747;129627289;129630536;52951090;162979313;162979314;162979315;125183287;125462962;59032333;59093565;59109788;5907420;146109763;145733308;160382249;139595848;133269418;60055875;60182245;143135162;143210824;12766171;12766172;12766175;12766176;89058375;89058376;89075365;71965857;18397722;18397878;152774706;131664855;131698850;131846700;132274078;11136409;153275288;11399989;11399990;11411640;140425617;45357806;10887159;10963718;59911702;59974393;59975183;3732385;12094123;133611788;133688274;71306781;57347513;44335750;57587184;132647681 COCONUT:(CNP0251385);NORMAN:(NS00003654 NS00077323 NS00077329 NS00078250);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(5483652);SUPERNATURAL:(SN0199065);MESH:(3732385 5483652 6537896 12766172 57347513 131698850 132274078);PUBCHEM:(154721521 154808507 58583205 124511469 124511470 124511529 124523535 58649460 124746288 124746289 124746290 124870974 124870975 124870976 124870977 124870978 124870979 124870980 124894477 124939222 161762657 157283069 157298249 9918903 6537896 159590562 23229406 23232419 5483652 16395527 16398213 126455922 51346747 129627289 129630536 52951090 162979313 162979314 162979315 125183287 125462962 59032333 59093565 59109788 5907420 146109763 145733308 160382249 139595848 133269418 60055875 60182245 143135162 143210824 12766171 12766172 12766175 12766176 89058375 89058376 89075365 71965857 18397722 18397878 152774706 131664855 131698850 131846700 132274078 11136409 153275288 11399989 11399990 11411640 140425617 45357806 10887159 10963718 59911702 59974393 59975183 3732385 12094123 133611788 133688274 71306781 57347513 44335750 57587184 132647681);DSSTox:(DTXSID201010228 DTXSID201308942 DTXSID301045000);PUBMED:(null) 137513664582 749.480 937 15.621 731136900684890126 731118098039354226 12762 +1 1 0.007 0.007 -320.819 0.997 0.922 79.655 C30H41N3O9 [M + Na]+ C30H41N3NaO9+ KVHSVBRUNFSXAE InChI=1S/C30H41N3O9/c1-15-11-20-25(32-19(5)34)22(35)14-21(27(20)37)33-29(38)16(2)9-8-10-23(40-6)28(42-30(31)39)18(4)13-17(3)26(36)24(12-15)41-7/h8-10,13-15,17,23-24,26,28,36H,11-12H2,1-7H3,(H2,31,39)(H,32,34)(H,33,38) [(4E,6Z,10E,12S,13R)-19-acetamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NC(=O)C)C)OC)OC(=O)N)C)C)O)OC 1.200 22726556;140658854;70836117;10129120;68345717;59854502;117689766;117689864;71027262;71094299;71230513;143693724 PUBCHEM:(22726556 140658854 70836117 10129120 68345717 59854502 117689766 117689864 71027262 71094299 71230513 143693724) 2 610.275 937 15.623 731136965247812222 731118098081297270 12763 +1 1 0.031 0.031 -120.939 1.000 1.000 98.458 C16H38N4 [M + Na]+ C16H38N4Na+ QXOCYGPVDXDFLC InChI=1S/C16H38N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-16H2,1-2H3 Diethylhomospermine CCNCCCCNCCCCNCCCCNCC 1.400 60702 NORMAN:(NS00069988);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(60702);MESH:(60702);PUBCHEM:(60702);DSSTox:(DTXSID20152459);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137544073286 309.299 937 15.623 731136865238826678 731118098160989050 12764 +1 1 0.847 0.847 -45.204 1.000 1.000 202.078 C20H37NO [M + H]+ C20H38NO+ DVBUHWFEXOSULX InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4-dienamide CCCCCCCCCCCC=CC=CC(=O)NCC(C)C 7.600 6442402;179654 COCONUT:(CNP0363255);SUPERNATURAL:(SN0076264);PUBCHEM:(6442402 179654);LOTUS:(Q104989828 Q104989831) 271581186 308.295 937 15.624 731136865096220340 731118098198737790 12766 +1 1 -Infinity -Infinity -407.112 1.000 1.000 34.957 C16H34FNO2 [M + Na]+ C16H34FNNaO2+ AKABZXSWGUXQLH InChI=1S/C16H34FNO2/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-16(18,14-19)15-20/h19-20H,1-15,18H2 2-Amino-2-(13-fluorotridecyl)propane-1,3-diol C(CCCCCCC(CO)(CO)N)CCCCCCF 3.900 21849493 PUBCHEM:(21849493) 2 314.246 938 15.625 731136867965124321 731118098240680834 12767 +1 1 0.053 0.053 -594.869 1.000 0.999 64.234 C37H54N2O5 [M + H]+ C37H55N2O5+ KYXACQWGLOXQLF InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38-42H,3-12,14,16-17,21,23-25H2,1-2H3 4-{2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl}-2-{[1-(4-{1-cyclopentyl-2-[(2-hydroxypropyl)amino]ethyl}-1H-pyrrol-2-yl)cyclopentyl]methoxy}phenol CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=CC(=CN4)C(CNCC(C)O)C5CCCC5)CO 7.400 162828524;162828525 COCONUT:(CNP0091484);SUPERNATURAL:(SN0199149);PUBCHEM:(162828524 162828525) 3145730 607.411 938 15.626 731136879394602843 731118098291012486 12768 +1 1 0.276 0.276 -233.567 1.000 0.994 116.249 C34H40O10 [M + H]+ C34H41O10+ BZIKSYZEVBOPDD InChI=1S/C34H40O10/c1-13-23-15-7-9-19-27(35)20-10-8-16-22(12-18(29(37)42-6)26-24(16)14(2)44-31(26)39)34(20,4)32(40)33(19,3)21(15)11-17(28(36)41-5)25(23)30(38)43-13/h7-8,13-14,17-26H,9-12H2,1-6H3 (2S)-13bbeta,14aalpha-Dimethyl-7,14-dioxo-3alpha,4alpha-[(3S)-1-oxo-2-oxabutane-1,3-diyl]-11beta,10beta-[(3S)-1-oxo-2-oxabutane-1,3-diyl]-1,2,3,4,6,6aalpha,7,7abeta,8,10,11,12,13,13abeta,13b,14,14a,14balpha-octadecahydrodibenzo[a,j]anthracene-2alpha,12beta-dicarboxylic acid dimethyl ester CC1C2C(C(CC3C2=CCC4C3(C(=O)C5(C(C4=O)CC=C6C5CC(C7C6C(OC7=O)C)C(=O)OC)C)C)C(=O)OC)C(=O)O1 1.400 102158869 PUBCHEM:(102158869) 2 609.272 938 15.627 731136876374703944 731118098383287182 12770 +1 1 0.041 0.041 -585.910 0.977 0.893 78.780 C32H43NO8 [M + K]+ C32H43KNO8+ KVOMANZMDGEGNB InChI=1S/C32H43NO8/c1-6-33-15-30(16-35-2)12-11-22(38-5)32-20-13-19-21(37-4)14-31(27(41-31)25(26(30)32)40-29(32)33)23(20)24(19)39-28(34)17-7-9-18(36-3)10-8-17/h7-10,19-27,29H,6,11-16H2,1-5H3 CCN1CC2(CCC(C34C2C(C5C6(O5)CC(C7CC3C6C7OC(=O)C8=CC=C(C=C8)OC)OC)OC41)OC)COC 2.552 TeroMol:(TKC207631) 8388608 608.264 938 15.628 731136980708016925 731118098446201746 12771 +1 1 0.810 0.590 -67.784 1.000 1.000 169.623 C18H35NO [M + H]+ C18H36NO+ FATBGEAMYMYZAF InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20) Oleamide CCCCCCCCC=CCCCCCCCC(=O)N 6.600 5283387;5353370;154302321;148920514;1930;117642701;117065529 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002117 HMDB0247607);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(1930 5283387 5353370);LIPIDMAPS:(LMFA08010004 LMFA08010011);SUPERNATURAL:(SN0080638);HSDB:(301-02-0);MESH:(1930 5283387 5353370);FooDB:(FDB012436);PUBCHEM:(5283387 5353370 154302321 148920514 1930 117642701 117065529);GNPS:(CCMSLIB00003139836);MACONDA:(CON00053);COCONUT:(CNP0300480);NORMAN:(NS00006123 NS00071116 NS00076579 NS00076664 NS00102378);METACYC:(CPD6666-1);CHEBI:(165592 116314);KEGG:(C19670);DSSTox:(DTXSID6027137 DTXSID60859314 DTXSID901017170);LOTUS:(Q27094678 Q27459975 Q4370);PUBCHEMANNOTATIONDRUG:(null);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 140651011950 282.280 938 15.628 731136867231121106 731118098488144790 12772 +1 1 0.227 0.227 -543.604 0.957 0.288 158.042 C45H65NO8 [M + H]+ C45H66NO8+ NCFBIKUASWDLAF InChI=1S/C45H65NO8/c1-2-3-4-5-6-10-13-16-25-34-45(43(50)53-37-39-29-22-19-23-30-39,44(51)54-46-40(47)32-33-41(46)48)35-26-17-14-11-8-7-9-12-15-24-31-42(49)52-36-38-27-20-18-21-28-38/h18-23,27-30H,2-17,24-26,31-37H2,1H3 1-O,13-O-dibenzyl 13-O-(2,5-dioxopyrrolidin-1-yl) tetracosane-1,13,13-tricarboxylate CCCCCCCCCCCC(CCCCCCCCCCCCC(=O)OCC1=CC=CC=C1)(C(=O)OCC2=CC=CC=C2)C(=O)ON3C(=O)CCC3=O 13.300 129038264 PUBCHEM:(129038264) 2 748.477 938 15.628 731136905206349908 731118098572030874 12773 +1 1 0.056 0.056 -365.247 1.000 0.991 62.043 C34H40O10 [M + Na]+ C34H40NaO10+ WLDVWYJTIJYDNM InChI=1S/C34H40O10/c1-18-25(44-26(39)14-13-22-11-9-8-10-12-22)15-16-32(7)29(42-20(3)36)30(43-21(4)37)34-27(40)24(38)17-23(31(34,5)6)28(33(18,32)34)41-19(2)35/h8-14,23,25,27-30,40H,1,15-17H2,2-7H3 2,3,10-tris(acetyloxy)-14-hydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate CC(=O)OC1C2CC(=O)C(C3(C2(C)C)C14C(=C)C(CCC4(C(C3OC(=O)C)OC(=O)C)C)OC(=O)C=CC5=CC=CC=C5)O 3.600 163031514;163031515;163188601 COCONUT:(CNP0310256);SUPERNATURAL:(SN0413244);PUBCHEM:(163031514 163031515 163188601);LOTUS:(Q105307904) 271581186 631.254 938 15.628 731136910176600177 731118098618168222 12774 +1 1 0.845 0.845 -107.270 1.000 1.000 193.807 C19H33NO [M + H]+ C19H34NO+ ARLNCELWGQDJPO InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3 1-[(2E,4E)-Tetradecadienoyl]Piperidine CCCCCCCCCC=CC=CC(=O)N1CCCCC1 6.300 21634290;11130083;71365554 COCONUT:(CNP0266874);SUPERNATURAL:(SN0013379);PUBCHEM:(21634290 11130083 71365554);DSSTox:(DTXSID90788961);LOTUS:(Q104917403);PUBMED:(null) 137710534722 292.264 938 15.629 731136911086764169 731118098689471394 12775 +1 1 0.734 0.870 -55.493 1.000 1.000 188.842 C20H35NO [M + H]+ C20H36NO+ QJFBVQUFPMOHQK InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4,10-trienamide CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 6.700 91697623;71665601;78144599 COCONUT:(CNP0203398);SUPERNATURAL:(SN0306930);PUBCHEM:(91697623 71665601 78144599);PUBMED:(null) 3145794 306.280 938 15.630 731136880669671281 731118098781746090 12777 +1 1 0.159 0.159 -345.769 0.953 0.500 53.914 C35H34N4O6 [M + H]+ C35H35N4O6+ IZBYDOOBUBUMPF InChI=1S/C35H34N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,13-16H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45) CC1=C(C2=NC1=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C)CCC(=O)O)C(=C3C)C=C)CCC(=O)O 1.000 163138790 COCONUT:(CNP0450837);SUPERNATURAL:(SN0159154);PUBCHEM:(163138790) 3145730 607.256 938 15.630 731136917923479799 731118098823689134 12778 +1 1 0.064 0.064 -522.005 0.999 0.995 41.909 C29H43N3O3 [M + H]+ C29H44N3O3+ HHWGDEFWNKIOBB InChI=1S/C29H43N3O3/c1-7-8-17-30-29(34)27(31-28(33)25-13-9-23(6)10-14-25)20-24-11-15-26(16-12-24)35-19-18-32(21(2)3)22(4)5/h9-16,21-22,27H,7-8,17-20H2,1-6H3,(H,30,34)(H,31,33) O-(2-Diisopropylaminoethyl)-N-toluoyl-DL-tyrosyl-n-butylamide CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN(C(C)C)C(C)C)NC(=O)C2=CC=C(C=C2)C 5.800 42202 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(42202);DSSTox:(DTXSID70972705) 137506062338 482.338 938 15.631 731136870511066868 731118098861437874 12779 +1 1 -Infinity -Infinity -284.181 1.000 0.991 41.227 C17H36FNO2 [M + Na]+ C17H36FNNaO2+ XXSXWBBEUPLNPW InChI=1S/C17H36FNO2/c18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(19,15-20)16-21/h20-21H,1-16,19H2 2-Amino-2-(14-fluorotetradecyl)propane-1,3-diol C(CCCCCCCF)CCCCCCC(CO)(CO)N 4.400 21849378 PUBCHEM:(21849378) 2 328.262 938 15.631 731136918753952009 731118098899186614 12780 +1 1 0.088 0.088 -706.777 0.671 0.047 51.660 C45H65NO8 [M + Na]+ C45H65NNaO8+ SXOQIALWFUAZGT InChI=1S/C45H65NO8/c1-3-4-7-17-37(49)27-24-35-23-22-34-15-11-10-14-33(34)16-12-20-43(45(2,54)41(18-13-30-47)36-25-28-38(50)29-26-36)46-42(40(35)31-39(51)32-48)19-8-5-6-9-21-44(52)53/h10-11,14-15,24-29,37,39,41-43,46-51,54H,3-9,13,17-23,30-32H2,1-2H3,(H,52,53) 7-{4-[2,6-dihydroxy-3-(4-hydroxyphenyl)hexan-2-yl]-7-(2,3-dihydroxypropyl)-8-(3-hydroxyoct-1-en-1-yl)-1,2-didehydro-3,4,5,6,9,10-hexahydro-5-benzazacyclododecin-6-yl}heptanoic acid CCCCCC(C=CC1=C(C(NC(CC#CC2=CC=CC=C2CC1)C(C)(C(CCCO)C3=CC=C(C=C3)O)O)CCCCCCC(=O)O)CC(CO)O)O 3.700 163016094;163016095;163016096 COCONUT:(CNP0291835);SUPERNATURAL:(SN0358014);PUBCHEM:(163016094 163016095 163016096) 3145730 770.458 938 15.632 731136884922695589 731118098949518266 12781 +1 1 0.393 0.393 -224.629 1.000 1.000 132.303 C39H74NO8P [M + Na]+ C39H74NNaO8P+ FTCITDHJQWUTEF InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(41)45-31-37(32-47-49(43,44)46-28-27-40)48-39(42)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37H,3-32,40H2,1-2H3,(H,43,44) 1,2-di-(9R, 10S-methylene-hexadecanoyl)-sn-glycero-3-phosphoethanolamine CCCCCCC1CC1CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC2CC2CCCCCC 9.800 102515053;102515054;131841376 MiMeDB:(MMDBc0030438);METACYC:(CPD0-2216);LIPIDMAPS:(LMGP02011269);PUBCHEM:(102515053 102515054 131841376) 3221227522 738.507 938 15.633 731136872423669535 731118099041792962 12783 +1 1 0.091 0.091 -289.348 0.996 0.787 98.408 C35H44O12 [M + H]+ C35H45O12+ SJGCQOVOMXNEOA InChI=1S/C35H44O12/c1-17-25(46-28(40)22-13-11-10-12-14-22)24-27(44-19(3)37)32(8)16-34(47-21(5)39)23(15-31(6,7)29(34)41)33(32,9)30(45-20(4)38)35(24,42)26(17)43-18(2)36/h10-14,17,23-27,30,42H,15-16H2,1-9H3 4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl benzoate CC1C(C2C(C3(CC4(C(C3(C(C2(C1OC(=O)C)O)OC(=O)C)C)CC(C4=O)(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 3.800 5275800;102316391;162999878;162999879;78381339 COCONUT:(CNP0273546);TeroMol:(TKC007750);SUPERNATURAL:(SN0347012);PUBCHEM:(5275800 102316391 162999878 162999879 78381339);LOTUS:(Q105254277);PUBMED:(null) 279969858 657.292 938 15.634 731136884209663897 731118099083736006 12784 +1 1 0.040 0.040 -486.449 1.000 1.000 115.378 C31H43NO5 [M + H]+ C31H44NO5+ XVQXTSLXSFMQCE InChI=1S/C31H43NO5/c1-18-6-4-7-29-31(13-5-15-32-29)14-12-21(28-16-19(2)30(34)37-28)20(3)22(31)17-23(33)25-9-11-27(36-25)26-10-8-24(18)35-26/h6,16,22-28,33H,4-5,7-15,17H2,1-3H3 CC1=CCCC2=NCCCC23CCC(=C(C3CC(C4CCC(O4)C5CCC1O5)O)C)C6C=C(C(=O)O6)C 2.600 163115533;163115532 COCONUT:(CNP0435948);SUPERNATURAL:(SN0441334);PUBCHEM:(163115533 163115532) 3145730 510.322 938 15.634 731136942858617269 731118099125679050 12785 +1 1 0.026 0.026 -379.113 1.000 0.875 44.438 C35H48O8 [M + Na]+ C35H48NaO8+ QKMTWLAHXWODGS InChI=1S/C35H48O8/c1-22(9-13-29-23(2)10-15-32-34(6,7)20-28(41-24(3)36)21-35(29,32)8)17-18-40-33(39)16-12-27-11-14-30(42-25(4)37)31(19-27)43-26(5)38/h10-12,14,16,19,22,28-29,32H,9,13,15,17-18,20-21H2,1-8H3 2-Acetoxy-15-(3,4-diacetoxycinnamoyloxy)labda-7-ene CC1=CCC2C(CC(CC2(C1CCC(C)CCOC(=O)C=CC3=CC(=C(C=C3)OC(=O)C)OC(=O)C)C)OC(=O)C)(C)C 7.300 102145809 TeroMol:(TKC011441);PUBCHEM:(102145809) 8388610 619.325 938 15.635 731136881831493503 731118099201176530 12787 +1 1 0.025 0.025 -270.716 0.976 0.988 99.793 C20H36N6O4 [M + Na]+ C20H36N6NaO4+ WBNGYSPREOXWID InChI=1S/C20H36N6O4/c27-19(21-17-11-5-3-6-12-17)25(23-29)15-9-1-2-10-16-26(24-30)20(28)22-18-13-7-4-8-14-18/h17-18H,1-16H2,(H,21,27)(H,22,28) Urea, 1,1'-hexamethylenebis(3-cyclohexyl-1-nitroso- C1CCC(CC1)NC(=O)N(CCCCCCN(C(=O)NC2CCCCC2)N=O)N=O 5.352 208720 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(208720);DSSTox:(DTXSID80186558) 137506062338 447.270 938 15.635 731136889851002841 731118099163427790 12786 +1 1 0.006 0.006 -552.773 1.000 0.020 65.860 C46H70N2O4 [M + H]+ C46H71N2O4+ DSHNEFARQIOPOY InChI=1S/C46H70N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-35-51-41-31-27-39(28-32-41)37-43-45(49)48-44(46(50)47-43)38-40-29-33-42(34-30-40)52-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-34,37-38H,3-26,35-36H2,1-2H3,(H,47,50)(H,48,49) (3Z,6Z)-3,6-Bis[4-(tetradecyloxy)benzylidene]piperazine-2,5-dione CCCCCCCCCCCCCCOC1=CC=C(C=C1)C=C2C(=O)NC(=CC3=CC=C(C=C3)OCCCCCCCCCCCCCC)C(=O)N2 16.200 100941042 PUBCHEM:(100941042) 2 715.542 938 15.635 731136946306335181 731118099276674006 12788 +1 1 0.034 0.034 -507.170 1.000 1.000 109.560 C33H41NO5 [M + H]+ C33H42NO5+ RWHXQYADASQZGM InChI=1S/C33H41NO5/c1-17-7-8-20-9-10-22-16-24-21-11-13-32(12-5-6-26(34(24)32)33(22,36)23(20)14-17)27-18(2)29(38-25(27)15-21)30-28(37-4)19(3)31(35)39-30/h8,11,13,15,17-18,21-24,26-27,36H,5-7,9-10,12,14,16H2,1-4H3 5-{6-hydroxy-9,23-dimethyl-21-oxa-27-azaheptacyclo[16.6.2.1¹,⁵.0⁶,¹⁵.0⁷,¹².0²⁰,²⁴.0¹⁷,²⁷]heptacosa-11,19,25-trien-22-ylidene}-4-methoxy-3-methyl-2,5-dihydrofuran-2-one CC1CC=C2CCC3CC4C5C=CC6(N4C(C3(C2C1)O)CCC6)C7C(C(=C8C(=C(C(=O)O8)C)OC)OC7=C5)C 4.100 162805905;162805906 COCONUT:(CNP0040048);SUPERNATURAL:(SN0336974);PUBCHEM:(162805905 162805906) 3145730 532.306 938 15.636 731136917009121515 731118099314422746 12790 +1 1 0.055 0.108 -263.448 1.000 0.849 76.026 C35H44O12 [M + Na]+ C35H44NaO12+ SJGCQOVOMXNEOA InChI=1S/C35H44O12/c1-17-25(46-28(40)22-13-11-10-12-14-22)24-27(44-19(3)37)32(8)16-34(47-21(5)39)23(15-31(6,7)29(34)41)33(32,9)30(45-20(4)38)35(24,42)26(17)43-18(2)36/h10-14,17,23-27,30,42H,15-16H2,1-9H3 4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl benzoate CC1C(C2C(C3(CC4(C(C3(C(C2(C1OC(=O)C)O)OC(=O)C)C)CC(C4=O)(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 3.800 5275800;102316391;162999878;162999879;78381339 COCONUT:(CNP0273546);TeroMol:(TKC007750);SUPERNATURAL:(SN0347012);PUBCHEM:(5275800 102316391 162999878 162999879 78381339);LOTUS:(Q105254277);PUBMED:(null) 279969858 679.274 938 15.636 731136894347296754 731118099352171486 12791 +1 1 0.387 0.387 -252.051 0.981 0.770 54.445 C33H40O11 [M + H]+ C33H41O11+ VLHYJGUZUVDVQZ InChI=1S/C33H40O11/c1-16(2)26(36)44-29-30(4,5)24(23(27(37)40-8)42-17(3)34)32(7)20-9-11-31(6)21(19(20)14-33(29,39)28(32)38)13-22(35)43-25(31)18-10-12-41-15-18/h10,12-16,20,23-25,29,39H,9,11H2,1-8H3 CC(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C=C4C3=CC1(C2=O)O)C5=COC=C5)C)C)C(C(=O)OC)OC(=O)C)(C)C 3.400 163114479;163114480 COCONUT:(CNP0434992);TeroMol:(TKC058030);SUPERNATURAL:(SN0393354);PUBCHEM:(163114479 163114480) 11534338 613.266 938 15.636 731136914819694794 731118099389920226 12792 +1 1 0.209 0.209 -284.418 1.000 1.000 154.023 C28H43NO4 [M + H]+ C28H44NO4+ LHZOIJPBXTZOKQ InChI=1S/C28H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(30)29-26(28(31)32)23-24-19-21-25(33-2)22-20-24/h10-11,19-23H,3-9,12-18H2,1-2H3,(H,29,30)(H,31,32) stieleriacine d CCCCCCCCC=CCCCCCCCC(=O)NC(=CC1=CC=C(C=C1)OC)C(=O)O 8.700 163145259 COCONUT:(CNP0454904);LIPIDMAPS:(LMFA08020336);SUPERNATURAL:(SN0205996);PUBCHEM:(163145259) 2150629378 458.327 938 15.637 731136911632023704 731118099431863270 12793 +1 2 0.088 0.088 -518.784 0.249 0.240 50.407 C44H77N3O7 [M + H]+ C44H78N3O7+ ACWRVOKKBTUNQW InChI=1S/C44H77N3O7/c1-8-10-12-14-15-16-17-18-19-20-21-22-23-24-26-28-39(49)53-32-31-37-41(34(5)27-25-13-11-9-2)54-44(52)40(33(3)4)47-42(50)36(7)46-38(48)30-29-35(6)45-43(37)51/h29-30,33-34,36-37,40-41H,6,8-28,31-32H2,1-5,7H3,(H,45,51)(H,46,48)(H,47,50) 2-[(3S,6R,9E,14S,15S)-6-methyl-11-methylidene-15-[(2R)-octan-2-yl]-2,5,8,13-tetraoxo-3-propan-2-yl-1-oxa-4,7,12-triazacyclopentadec-9-en-14-yl]ethyl octadecanoate CCCCCCCCCCCCCCCCCC(=O)OCCC1C(OC(=O)C(NC(=O)C(NC(=O)C=CC(=C)NC1=O)C)C(C)C)C(C)CCCCCC 13.200 137651749 PUBCHEM:(137651749);PUBMED:(null) 66 760.579 938 15.637 731136881412063094 731118099549303790 12795 +1 1 0.248 0.248 -239.647 1.000 1.000 128.320 C27H37NO3 [M + Na]+ C27H37NNaO3+ IGSKUZPSGJBYMT InChI=1S/C27H37NO3/c1-21(2)10-8-11-22(3)12-9-13-23(4)18-19-28-27(30)15-7-6-14-24-16-17-25(29)26(20-24)31-5/h6-7,10,12,14-18,20,29H,8-9,11,13,19H2,1-5H3,(H,28,30) 5-(4'-hydroxy3'-methoxyphenyl)pentadienoic acid (E,E)-farnesylamide CC(=CCCC(=CCCC(=CCNC(=O)C=CC=CC1=CC(=C(C=C1)O)OC)C)C)C 7.100 86745991 PUBCHEM:(86745991) 2 446.267 938 15.637 731136891507752939 731118099469612010 12794 +1 1 0.853 0.853 -69.251 1.000 1.000 173.516 C21H35NO [M + H]+ C21H36NO+ OVIAKACTZLFBOR InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h7-8,12-13,15,18H,2-6,9-11,14,16-17,19-20H2,1H3 (2E,4E)-1-piperidin-1-ylhexadeca-2,4,9-trien-1-one CCCCCCC=CCCCC=CC=CC(=O)N1CCCCC1 6.400 155293300 NORMAN:(NS00097087);SUPERNATURAL:(SN0276190);PUBCHEM:(155293300) 1310722 318.280 938 15.638 731136882552913802 731118099587052530 12797 +1 2 0.045 0.045 -333.546 0.119 0.996 89.420 C20H36N6O4 [M + H]+ C20H37N6O4+ WBNGYSPREOXWID InChI=1S/C20H36N6O4/c27-19(21-17-11-5-3-6-12-17)25(23-29)15-9-1-2-10-16-26(24-30)20(28)22-18-13-7-4-8-14-18/h17-18H,1-16H2,(H,21,27)(H,22,28) Urea, 1,1'-hexamethylenebis(3-cyclohexyl-1-nitroso- C1CCC(CC1)NC(=O)N(CCCCCCN(C(=O)NC2CCCCC2)N=O)N=O 5.352 208720 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(208720);DSSTox:(DTXSID80186558) 137506062338 425.289 938 15.638 731136887841931183 731118099624801270 12798 +1 1 0.111 0.111 -325.952 1.000 1.000 81.544 C35H48N2O5 [M + H]+ C35H49N2O5+ MORGCILLXIPUHC InChI=1S/C35H48N2O5/c1-27(2)31-17-9-11-19-33(31)29(23-36-25-38)15-7-5-13-21-41-35(40)42-22-14-6-8-16-30(24-37-26-39)34-20-12-10-18-32(34)28(3)4/h9-12,17-20,27-30H,5-8,13-16,21-24H2,1-4H3 Bis[7-isocyanato-6-(2-propan-2-ylphenyl)heptyl] carbonate CC(C)C1=CC=CC=C1C(CCCCCOC(=O)OCCCCCC(CN=C=O)C2=CC=CC=C2C(C)C)CN=C=O 11.000 154142030 PUBCHEM:(154142030) 2 577.365 938 15.639 731136937280192916 731118099704493054 12800 +1 1 0.050 0.050 -429.232 1.000 1.000 88.389 C24H44N4O3 [M + Na]+ C24H44N4NaO3+ LPEKSOWODYIDBW InChI=1S/C24H44N4O3/c1-5-25-23(31)27-19-9-11-24(4)10-8-18(21(29)20(24)17(19)3)16(2)22(30)26-12-15-28-13-6-7-14-28/h16-21,29H,5-15H2,1-4H3,(H,26,30)(H2,25,27,31) CCNC(=O)NC1CCC2(CCC(C(C2C1C)O)C(C)C(=O)NCCN3CCCC3)C 2.700 28963162;28963164;74578785;45361659 COCONUT:(CNP0455376);SUPERNATURAL:(SN0211624);PUBCHEM:(28963162 28963164 74578785 45361659) 3145730 459.330 938 15.639 731136961892368965 731118099666744314 12799 +1 2 0.033 0.033 -246.290 0.013 0.500 76.039 C35H48O8 [M + H3N + H]+ C35H52NO8+ UCKCZAFDMSRBNC InChI=1S/C35H48O8/c1-9-15-29(36)42-27-19-17-25(31(38-21-11-3)33(27)40-23-13-5)35(7,8)26-18-20-28(43-30(37)16-10-2)34(41-24-14-6)32(26)39-22-12-4/h9-10,15-20H,11-14,21-24H2,1-8H3 [4-[2-(4-But-2-enoyloxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenyl] but-2-enoate CCCOC1=C(C=CC(=C1OCCC)OC(=O)C=CC)C(C)(C)C2=C(C(=C(C=C2)OC(=O)C=CC)OCCC)OCCC 9.300 153975492 PUBCHEM:(153975492) 2 614.370 938 15.640 731136925804577077 731118099763213314 12801 +1 1 0.059 0.082 -342.731 1.000 1.000 70.442 C31H41NO3 [M + H]+ C31H42NO3+ DHEJKONKJWLHGP InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34) 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC 9.500 122566 NORMAN:(NS00029229);PUBCHEM:(122566);DSSTox:(DTXSID7067661) 137439215618 476.317 938 15.640 731136903629291581 731118099805156358 12802 +1 1 0.191 0.191 -381.437 1.000 1.000 185.163 C27H37NO3 [M + H]+ C27H38NO3+ IGSKUZPSGJBYMT InChI=1S/C27H37NO3/c1-21(2)10-8-11-22(3)12-9-13-23(4)18-19-28-27(30)15-7-6-14-24-16-17-25(29)26(20-24)31-5/h6-7,10,12,14-18,20,29H,8-9,11,13,19H2,1-5H3,(H,28,30) 5-(4'-hydroxy3'-methoxyphenyl)pentadienoic acid (E,E)-farnesylamide CC(=CCCC(=CCCC(=CCNC(=O)C=CC=CC1=CC(=C(C=C1)O)OC)C)C)C 7.100 86745991 PUBCHEM:(86745991) 2 424.285 938 15.641 731136922272973088 731118099901625354 12803 +1 1 -Infinity -Infinity -584.069 1.000 1.000 146.835 C27H53N9O5 [M + H]+ C27H54N9O5+ APYIFNRNYTUMBR InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33) 1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]-N-[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N -0.552 126808 MESH:(126808);PUBCHEM:(126808);DSSTox:(DTXSID20932192);PUBMED:(null) 137438953542 584.422 939 15.644 731136962278244948 731118099947762702 12805 +1 1 0.014 0.014 -468.094 1.000 0.514 85.765 C38H56N2O4 [M + H]+ C38H57N2O4+ QEEDOWFIQIHHBJ InChI=1S/C38H56N2O4/c1-29(20-14-11-12-19-27-39)21-15-13-16-22-30(2)28-33(5)37(43)31(3)23-17-9-7-6-8-10-18-24-32(4)38(44)40-36-34(41)25-26-35(36)42/h6-11,14-15,17-18,21,23-24,28-31,36-37,43H,12-13,16,19-20,22,25-27,39H2,1-5H3,(H,40,44) (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-13-hydroxy-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide CC(CCCC=CC(C)CC=CCCCN)C=C(C)C(C(C)C=CC=CC=CC=CC=C(C)C(=O)NC1C(=O)CCC1=O)O 7.400 91072147 PUBCHEM:(91072147) 2 605.432 939 15.653 731136913628512425 731118100027454486 12807 +1 1 0.617 0.617 -141.004 1.000 1.000 200.337 C24H45NO2 [M + H]+ C24H46NO2+ OQONQUAYXRQQLX InChI=1S/C24H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,26H,2-5,8,11-23H2,1H3,(H,25,27) (13Z,16Z)-N-(2-hydroxyethyl)docosa-13,16-dienamide CCCCCC=CCC=CCCCCCCCCCCCC(=O)NCCO 7.800 155521217 PUBCHEM:(155521217);PUBMED:(null) 66 380.353 939 15.653 731136915109101781 731118100065203226 12808 +1 1 0.028 0.028 -452.716 1.000 0.095 104.381 C30H41NO4 [M + H]+ C30H42NO4+ QNEAVRRLIYJNSL InChI=1S/C30H41NO4/c1-3-4-9-29-25(20-32)18-27(35-29)12-10-22-11-13-28(33)30(16-22)34-15-14-26-17-24(19-31-26)21(2)23-7-5-6-8-23/h11,13,16-19,21,23,29,32-33H,3-10,12,14-15,20H2,1-2H3 CCCCC1C(=C[C-](O1)CCC2=CC(=C(C=C2)O)OCC[C+]3C=C(C=N3)C(C)C4CCCC4)CO 5.600 163159660;163159662 COCONUT:(CNP0463864);PUBCHEM:(163159660 163159662) 2097154 480.311 940 15.659 731136979021906687 731118100107146270 12809 +1 1 0.939 0.939 -140.899 1.000 1.000 169.654 C27H41NO3 [M + H]+ C27H42NO3+ FEZQSZONRKTTRN InChI=1S/C27H41NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13,15,17-20,23H,3-10,12,14,16,21-22H2,1-2H3,(H,28,29) 16-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCCC1=CC2=C(C=C1)OCO2 8.900 5315492;6324844;78384609 COCONUT:(CNP0323364);SUPERNATURAL:(SN0083942);PUBCHEM:(5315492 6324844 78384609);LOTUS:(Q104994294 Q104994295) 271581186 428.317 940 15.668 731136902945620018 731118100232975402 12812 +1 1 0.148 0.148 -301.920 1.000 1.000 20.886 C25H44NO7P [M + H]+ C25H45NO7P+ XBRLSSCBTMGOSX InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h5-6,8-9,11-12,14-15,24,27H,2-4,7,10,13,16-23,26H2,1H3,(H,29,30) [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-6,9,12,15-tetraenoate CCCCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)O 1.500 58177715;58177716;123229009 PUBCHEM:(58177715 58177716 123229009) 2 502.293 940 15.671 731136915524337882 731118100270724142 12813 +1 1 0.015 0.015 -510.989 1.000 1.000 79.833 C33H48N2O2 [M + H]+ C33H49N2O2+ IKAVOWKFORLLFA InChI=1S/C33H48N2O2/c1-21(35(6)7)23-15-17-30(4)25-14-13-24-29(2,3)26(34-28(37)22-11-9-8-10-12-22)16-18-32(24)20-33(25,32)27(36)19-31(23,30)5/h8-12,21,23-26H,13-20H2,1-7H3,(H,34,37) N-{15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzamide CC(C1CCC2(C1(CC(=O)C34C2CCC5C3(C4)CCC(C5(C)C)NC(=O)C6=CC=CC=C6)C)C)N(C)C 6.600 101603149;162973396;162973397;13970429 COCONUT:(CNP0245030);TeroMol:(TKC181704 TKC181705 TKC181703);SUPERNATURAL:(SN0147711);PUBCHEM:(101603149 162973396 162973397 13970429);LOTUS:(Q105114249) 279969794 505.379 940 15.673 731136933341741417 731118100321055794 12814 +1 1 0.068 0.096 -264.683 1.000 1.000 83.735 C22H39NO2 [M + H]+ C22H40NO2+ GRALDOVISFMWKP InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,15-16,24H,2-5,8,11-14,17-21H2,1H3,(H,23,25) (5Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,11,14-trienamide CCCCCC=CCC=CCCCCC=CCCCC(=O)NCCO 5.800 155558297 LIPIDMAPS:(LMFA08040065);PUBCHEM:(155558297);PUBMED:(null) 2147483714 350.306 940 15.675 731136947086475735 731118100362998838 12815 +1 1 0.685 0.685 -89.002 1.000 1.000 207.329 C22H35NO [M + H]+ C22H36NO+ BUFHXSXUDSRSHZ InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,9-trien-12-ynamide CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C 6.900 163000002 COCONUT:(CNP0273658);SUPERNATURAL:(SN0035586);PUBCHEM:(163000002);LOTUS:(Q104946063 Q104946062) 271581186 330.280 940 15.675 731136967001031316 731118100421719098 12816 +1 1 0.116 0.241 -220.566 1.000 1.000 248.543 C21H37NO [M + H]+ C21H38NO+ BFGAOVWMEHPBAM InChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20(2)23-21/h7-8,10-11,20H,3-6,9,12-19H2,1-2H3 2-(8,11-Heptadecadienyl)-5-methyl-2-oxazoline CCCCCC=CCC=CCCCCCCCC1=NCC(O1)C 7.000 5385583;101157 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5385583 101157) 67108866 320.295 941 15.676 731136962940944992 731118100472050750 12817 +1 1 0.874 0.959 -59.275 1.000 1.000 165.413 C26H37NO3 [M + H]+ C26H38NO3+ DRMOIHOBUYFDKF InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 7.900 85102874;10047263 COCONUT:(CNP0202521);CHEBI:(181824);SUPERNATURAL:(SN0073505);PUBCHEM:(85102874 10047263);LOTUS:(Q104987517 Q104987518);GNPS:(CCMSLIB00000848860);PUBMED:(null) 271585378 412.285 941 15.679 731136947942113760 731118100518188098 12818 +1 1 -Infinity -Infinity -687.623 0.944 0.998 138.326 C47H69NO8 [M + Na]+ C47H69NNaO8+ KZKOZSHMPKUUKX InChI=1S/C47H69NO8/c1-5-6-16-43(52)44(53)28-25-38-24-23-37-13-8-7-12-36(37)14-10-17-45(47(4,56)31-35-20-26-39(50)27-21-35)48-42(41(38)30-40(51)32-49)15-9-11-34(19-18-33(2)3)22-29-46(54)55/h7-8,12-13,20-21,25-28,33-34,40,42-45,48-53,56H,5-6,9,11,15-19,22-24,29-32H2,1-4H3,(H,54,55) 4-{3-[8-(3,4-dihydroxyoct-1-en-1-yl)-7-(2,3-dihydroxypropyl)-4-[2-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-1,2-didehydro-3,4,5,6,9,10-hexahydro-5-benzazacyclododecin-6-yl]propyl}-7-methyloctanoic acid CCCCC(C(C=CC1=C(C(NC(CC#CC2=CC=CC=C2CC1)C(C)(CC3=CC=C(C=C3)O)O)CCCC(CCC(C)C)CCC(=O)O)CC(CO)O)O)O 4.900 162932674;162932675;162932676 COCONUT:(CNP0202677);SUPERNATURAL:(SN0199517);PUBCHEM:(162932674 162932675 162932676) 3145730 798.492 941 15.681 731136910860271740 731118100602074186 12820 +1 1 0.024 0.024 -228.219 1.000 1.000 47.939 C23H41NO2 [M + Na]+ C23H41NNaO2+ BTAFSOGRDASALR InChI=1S/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1 Benzoxonium CCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1 6.000 29564 NORMAN:(NS00003731 NS00078211);CHEBI:(135537);PUBCHEM:(29564);DSSTox:(DTXSID3041906 DTXSID90178585);PUBMED:(null) 137439215714 386.304 941 15.683 731136906250731614 731118100648211534 12821 +1 1 0.386 0.386 -118.517 1.000 1.000 233.685 C24H39NO [M + H]+ C24H40NO+ JGXUHTRSFANYPN InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-22-23-20-21-23/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,25,26) N-(cyclopropylmethyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1CC1 6.800 44589227 PUBCHEM:(44589227);PUBMED:(null) 66 358.311 941 15.685 731136948290241003 731118100740486230 12823 +1 1 0.073 0.095 -188.443 1.000 1.000 69.710 C20H39NO2 [M + Na]+ C20H39NNaO2+ NNPTVHABBUVOGA InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h12-13,22H,2-11,14-19H2,1H3,(H,21,23) (E)-N-(2-Hydroxyethyl)-6-octadeceneamide CCCCCCCCCCCC=CCCCCC(=O)NCCO 6.300 132536469;132536470 LIPIDMAPS:(LMFA08040062);PUBCHEM:(132536469 132536470) 2147483650 348.288 941 15.686 731136908746342510 731118100824372318 12825 +1 1 0.345 0.345 -142.886 1.000 1.000 169.548 C23H41NO2 [M + H]+ C23H42NO2+ GRPWUOMZDOTPOW InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26) (9Z,12Z,15Z)-N-(2-hydroxyethyl)henicosa-9,12,15-trienamide CCCCCC=CCC=CCC=CCCCCCCCC(=O)NCCO 6.600 44333872 PUBCHEM:(44333872);PUBMED:(null) 66 364.321 941 15.686 731136970704601764 731118100786623578 12824 +1 1 0.061 0.061 -336.027 1.000 0.606 33.999 C28H35NO3 [M + H]+ C28H36NO3+ HJQQHUQIDZOELS InChI=1S/C28H35NO3/c1-20(2)32-25-16-12-23(13-17-25)26(27-8-6-7-9-28(27)31-5)18-19-29-21(3)22-10-14-24(30-4)15-11-22/h6-17,20-21,26,29H,18-19H2,1-5H3 [3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl][1-(4-methoxyphenyl)ethyl]amine CC(C)OC1=CC=C(C=C1)C(CCNC(C)C2=CC=C(C=C2)OC)C3=CC=CC=C3OC 6.200 1600145;1600146;1600147;1600148;1600149;1600150;1600151;1600152;2965324 COCONUT:(CNP0370151);SUPERNATURAL:(SN0127473);PUBCHEM:(1600145 1600146 1600147 1600148 1600149 1600150 1600151 1600152 2965324);PUBMED:(null) 3145794 434.268 941 15.686 731136923199914281 731118100904064098 12826 +1 1 0.474 0.633 -112.381 1.000 1.000 110.270 C20H39NO2 [M + H]+ C20H40NO2+ BOWVQLFMWHZBEF InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23) N-(2-hydroxyethyl)octadec-9-enamide CCCCCCCCC=CCCCCCCCC(=O)NCCO 6.300 53394430;87550000;87738030;5283454;5353809;154173822;153701920;4383;91039729;91486339;71434281;44256598;24762160 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002088 HMDB0247608);MiMeDB:(MMDBc0000774);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(4383 5283454);LIPIDMAPS:(LMFA08040015 LMFA08040048 LMFA08040060);SUPERNATURAL:(SN0031421);MESH:(5283454);FooDB:(FDB022839);PUBCHEM:(53394430 87550000 87738030 5283454 5353809 154173822 153701920 4383 91039729 91486339 71434281 44256598 24762160);GNPS:(CCMSLIB00003137681 CCMSLIB00000085658);COCONUT:(CNP0367242);NORMAN:(NS00013916);METACYC:(CPD-20398);CHEBI:(71466);KEGG:(C20792);DSSTox:(DTXSID1044516 DTXSID901223084);LOTUS:(Q7086404);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 141590534510 326.306 941 15.687 731136970926899894 731118100950201446 12828 +1 1 0.048 0.048 -413.406 1.000 1.000 44.550 C35H52N2O5 [M + Na]+ C35H52N2NaO5+ OSRQPURTEAIJPO InChI=1S/C35H52N2O5/c1-2-3-4-5-8-13-29(38)14-9-6-7-10-15-30(34(40)41)33(39)16-19-35(42)18-11-12-27(35)23-28-22-26-21-25-17-20-36-31(25)24-32(26)37-28/h17,20-22,24,27,29-30,33,38-39,42H,2-16,18-19,23H2,1H3,(H,40,41) 6-({2-[4-carboxylato-3-hydroxy-4-(7-hydroxytetradecyl)butyl]-2-hydroxycyclopentyl}methyl)pyrrolo[3,2-f]indol-1-ium CCCCCCCC(CCCCCCC(C(CCC1(CCCC1CC2=NC3=CC4=NC=CC4=CC3=C2)O)O)C(=O)O)O 6.900 162924480;162924481;162924482 COCONUT:(CNP0194137);SUPERNATURAL:(SN0274267);PUBCHEM:(162924480 162924481 162924482) 3145730 603.378 941 15.688 731136911590080655 731118101025698922 12829 +1 1 0.063 0.063 -425.523 1.000 1.000 120.153 C35H52N2O5 [M + H]+ C35H53N2O5+ OSRQPURTEAIJPO InChI=1S/C35H52N2O5/c1-2-3-4-5-8-13-29(38)14-9-6-7-10-15-30(34(40)41)33(39)16-19-35(42)18-11-12-27(35)23-28-22-26-21-25-17-20-36-31(25)24-32(26)37-28/h17,20-22,24,27,29-30,33,38-39,42H,2-16,18-19,23H2,1H3,(H,40,41) 6-({2-[4-carboxylato-3-hydroxy-4-(7-hydroxytetradecyl)butyl]-2-hydroxycyclopentyl}methyl)pyrrolo[3,2-f]indol-1-ium CCCCCCCC(CCCCCCC(C(CCC1(CCCC1CC2=NC3=CC4=NC=CC4=CC3=C2)O)O)C(=O)O)O 6.900 162924480;162924481;162924482 COCONUT:(CNP0194137);SUPERNATURAL:(SN0274267);PUBCHEM:(162924480 162924481 162924482) 3145730 581.396 941 15.689 731136964534780518 731118101067641966 12831 +1 1 0.535 0.633 -104.230 1.000 1.000 101.506 C20H39NO2 [M - H2O + H]+ C20H38NO+ BOWVQLFMWHZBEF InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23) N-(2-hydroxyethyl)octadec-9-enamide CCCCCCCCC=CCCCCCCCC(=O)NCCO 6.300 53394430;87550000;87738030;5283454;5353809;154173822;153701920;4383;91039729;91486339;71434281;44256598;24762160 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002088 HMDB0247608);MiMeDB:(MMDBc0000774);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(4383 5283454);LIPIDMAPS:(LMFA08040015 LMFA08040048 LMFA08040060);SUPERNATURAL:(SN0031421);MESH:(5283454);FooDB:(FDB022839);PUBCHEM:(53394430 87550000 87738030 5283454 5353809 154173822 153701920 4383 91039729 91486339 71434281 44256598 24762160);GNPS:(CCMSLIB00003137681 CCMSLIB00000085658);COCONUT:(CNP0367242);NORMAN:(NS00013916);METACYC:(CPD-20398);CHEBI:(71466);KEGG:(C20792);DSSTox:(DTXSID1044516 DTXSID901223084);LOTUS:(Q7086404);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 141590534510 308.295 941 15.690 731136911036432519 731118101113779314 12832 +1 1 0.241 0.241 -117.350 1.000 1.000 137.426 C19H35NO [M + H]+ C19H36NO+ RJFDEAZEOXWVAR InChI=1S/C19H35NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)20-18-4-2/h4,9-10H,2-3,5-8,11-18H2,1H3,(H,20,21) (Z)-N-prop-2-enylhexadec-9-enamide CCCCCCC=CCCCCCCCC(=O)NCC=C 6.600 87748263;11220107;72756481 PUBCHEM:(87748263 11220107 72756481) 2 294.280 941 15.691 731136911304867981 731118101159916662 12833 +1 1 0.567 0.567 -117.062 1.000 1.000 201.284 C20H33NO [M + H]+ C20H34NO+ TUOUAZDJHYHIRF InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22) Hexadeca-2E,9Z,12Z,14E-Tetraenoic Acid Isobutylamide CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C 6.100 74932722;44140283 COCONUT:(CNP0180805);SUPERNATURAL:(SN0360413);PUBCHEM:(74932722 44140283);LOTUS:(Q105264911 Q105264910 Q105264912);PUBMED:(null) 271581250 304.264 942 15.695 731136912114368676 731118101210248314 12834 +1 1 0.198 0.198 -500.113 1.000 1.000 136.501 C28H37NO3 [M + H]+ C28H38NO3+ LUFOQBNRKIKXAQ InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3 CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC 8.300 5705757;2753470 COCONUT:(CNP0455674);PUBCHEM:(5705757 2753470) 2097154 436.285 942 15.699 731136970469720729 731118101256385662 12835 +1 1 0.229 0.229 -150.531 1.000 1.000 136.138 C24H43NO2 [M + H]+ C24H44NO2+ VSKGPDYOHQJQIC InChI=1S/C24H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h16-21,26H,2-15,22-23H2,1H3,(H,25,27) N-(2-hydroxyethyl)docosa-2,4,6-trienamide CCCCCCCCCCCCCCCC=CC=CC=CC(=O)NCCO 8.400 88024223 PUBCHEM:(88024223) 2 378.337 942 15.701 731136916648411356 731118101294134402 12836 +1 1 0.998 0.998 -47.788 1.000 1.000 168.763 C27H39NO3 [M + H]+ C27H40NO3+ KXZKYCRWMZGOMF InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29) Brachystamide D CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 8.400 5315491;6324843;78384608 COCONUT:(CNP0158107);SUPERNATURAL:(SN0198464);PUBCHEM:(5315491 6324843 78384608);LOTUS:(Q105147609 Q105147610) 271581186 426.301 942 15.707 731136928983859528 731118101340271750 12837 +1 1 0.121 0.326 -194.014 1.000 1.000 164.468 C26H41NO3 [M + H]+ C26H42NO3+ QLXBKYBHBQBEFT InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h7-8,10-11,19-21,28H,3-6,9,12-18,22H2,1-2H3,(H,27,29) N-[(4-hydroxy-3-methoxyphenyl)methyl]octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 7.400 6507149;6444746;70465337;204628 COCONUT:(CNP0129754);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0309011);PUBCHEM:(6507149 6444746 70465337 204628);DSSTox:(DTXSID80242466);PUBMED:(null) 137509208130 416.317 942 15.707 731136978405343974 731118101382214794 12838 +1 1 0.689 0.689 -65.651 1.000 0.500 136.439 C23H35NO [M + H]+ C23H36NO+ VPLAVHOOGNSQTN InChI=1S/C23H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h8-11,17,20H,2-5,12-16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,8,10-trien-12-yn-1-one CCCCCC#CC=CC=CCCCCC=CC(=O)N1CCCCC1 6.800 162914004 COCONUT:(CNP0183069);SUPERNATURAL:(SN0396579);PUBCHEM:(162914004);LOTUS:(Q105290846 Q105290845) 271581186 342.280 943 15.711 731136918930112783 731118101424157838 12839 +1 1 0.065 0.065 -404.380 0.988 0.524 14.648 C35H48O8 [M + K]+ C35H48KO8+ REVXXXFTKGOVOZ InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3 Aquimavitalin CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C 5.000 132517414 MESH:(132517414);PUBCHEM:(132517414);PUBMED:(null) 70 635.299 943 15.714 731136932813259102 731118101709370538 12846 +1 1 0.083 0.083 -312.714 1.000 0.987 120.775 C35H48O8 [M + H]+ C35H49O8+ ILBPOEJQXHIWAN InChI=1S/C35H48O8/c1-8-10-11-12-13-14-15-16-25(37)43-35-29(33(35,6)7)27-26(22(5)31(35)42-32(40)20(3)9-2)24-17-21(4)30(39)34(24,41)18-23(19-36)28(27)38/h10-11,13-14,17-18,20,22,24,26-27,29,31,36,41H,8-9,12,15-16,19H2,1-7H3 CCC=CCC=CCCC(=O)OC12C(C1(C)C)C3C(C(C2OC(=O)C(C)CC)C)C4C=C(C(=O)C4(C=C(C3=O)CO)O)C 5.080 TeroMol:(TKC209746) 8388608 597.343 943 15.714 731136933438210420 731118101587735710 12843 +1 1 0.060 0.060 -394.158 0.990 0.824 91.699 C34H44O7 [M + H]+ C34H45O7+ AQWMLTNCMZBTRD InChI=1S/C34H44O7/c1-29-11-6-8-24-21-40-33(17-9-23-18-27(37)39-20-23)30(2)12-7-15-31(13-4-3-5-14-31)28(38)41-26(19-30)34(24,29)32(33,22-35)25(36)10-16-29/h18,21,25-26,35-36H,3-6,8-11,13-17,19-20,22H2,1-2H3 4'-hydroxy-3'-(hydroxymethyl)-7',15'-dimethyl-14'-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-13',21'-dioxaspiro[cyclohexane-1,19'-pentacyclo[13.6.1.0²,⁷.0²,¹¹.0³,¹⁴]docosan]-11'-en-16'-yn-20'-one CC12CCCC3=COC4(C5(CC(C31C4(C(CC2)O)CO)OC(=O)C6(CCCCC6)CC#C5)C)CCC7=CC(=O)OC7 4.900 162908217;162908218 COCONUT:(CNP0176857);TeroMol:(TKC171359);SUPERNATURAL:(SN0012929);PUBCHEM:(162908217 162908218) 11534338 565.317 943 15.714 731136944012050880 731118101549986970 12842 +1 1 0.156 0.517 -137.516 1.000 1.000 264.112 C23H28O6 [M + H]+ C23H29O6+ RTZKSTLPRTWFEV InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 Gomisin N CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3 5.100 14515706;14515707;108130;158103;174277 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0257360);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(108130 158103 174277 14515707);SUPERNATURAL:(SN0335273);MESH:(108130 158103 174277);FooDB:(FDB029997);PUBCHEM:(14515706 14515707 108130 158103 174277);GNPS:(CCMSLIB00000847848 CCMSLIB00000847849);COCONUT:(CNP0234923);CHEBI:(5517 4410 132471);KEGG:(C10555 C10621);DSSTox:(DTXSID10231747 DTXSID60976772);LOTUS:(Q83112677 Q72507130 Q27106787 Q104397518);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RTZKSTLPRTWFEV-UHFFFAOYSA-N) 138369044862 401.197 943 15.714 731136958377542176 731118101466100882 12840 +1 1 0.083 0.083 -203.564 1.000 0.999 49.897 C35H48O8 [M + Na]+ C35H48NaO8+ UCKCZAFDMSRBNC InChI=1S/C35H48O8/c1-9-15-29(36)42-27-19-17-25(31(38-21-11-3)33(27)40-23-13-5)35(7,8)26-18-20-28(43-30(37)16-10-2)34(41-24-14-6)32(26)39-22-12-4/h9-10,15-20H,11-14,21-24H2,1-8H3 [4-[2-(4-But-2-enoyloxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenyl] but-2-enoate CCCOC1=C(C=CC(=C1OCCC)OC(=O)C=CC)C(C)(C)C2=C(C(=C(C=C2)OC(=O)C=CC)OCCC)OCCC 9.300 153975492 PUBCHEM:(153975492) 2 619.325 943 15.714 731136972772393671 731118101667427494 12845 +1 1 0.265 0.391 -173.363 1.000 1.000 183.544 C25H32O8 [M + H]+ C25H33O8+ ZFRZPRJLJSQUNP InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3 (+)-7-Acetylraphidecursinol B CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC 4.700 162854578;76317394 COCONUT:(CNP0117299);SUPERNATURAL:(SN0469163);PUBCHEM:(162854578 76317394);LOTUS:(Q105374634);PUBMED:(null) 271581250 461.217 943 15.714 731136978963186420 731118101508043926 12841 +1 1 0.055 0.055 -531.577 1.000 0.500 184.348 C35H51NO8 [M + H]+ C35H52NO8+ DCYZVFKCTUVUCG InChI=1S/C35H51NO8/c1-9-36-17-33(18-38-3)25(37)15-26(41-6)35-23-14-22-24(40-5)16-34(43-8,28(32(35)36)30(42-7)31(33)35)27(23)29(22)44-19(2)20-10-12-21(39-4)13-11-20/h10-13,22-32,37H,2,9,14-18H2,1,3-8H3 CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=C)C7=CC=C(C=C7)OC)OC)OC)OC)OC)O)COC 2.693 TeroMol:(TKC121331) 8388608 614.370 943 15.714 731137182269491392 731118101625484450 12844 +1 1 0.047 0.047 -648.068 1.000 1.000 155.390 C37H55NO8 [M + H]+ C37H56NO8+ MITPLSHAJWSNBW InChI=1S/C37H55NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40-43H,7-10,12-19H2,1-5H3 3a,4',5',12'-tetrahydroxy-7-(3-methoxypropoxy)-2',5',9a,11a-tetramethyl-2,3,3a,5,5a,6,7,8,9,9a,9b,10,11,11a-tetradecahydro-15'-oxa-11'-azaspiro[cyclopenta[a]phenanthrene-1,6'-tricyclo[8.3.1.1³,¹³]pentadecan]-7'-yn-5-one CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C(N3)O)O)(C)O 1.900 163091872;163091873 COCONUT:(CNP0411106);SUPERNATURAL:(SN0226815);PUBCHEM:(163091872 163091873) 3145730 642.401 943 15.715 731136996214359006 731118101747119278 12847 +1 1 0.880 0.880 -66.559 1.000 0.500 179.901 C21H35NO [M + H]+ C21H36NO+ OVIAKACTZLFBOR InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h7-8,12-13,15,18H,2-6,9-11,14,16-17,19-20H2,1H3 (2E,4E)-1-piperidin-1-ylhexadeca-2,4,9-trien-1-one CCCCCCC=CCCCC=CC=CC(=O)N1CCCCC1 6.400 155293300 NORMAN:(NS00097087);SUPERNATURAL:(SN0276190);PUBCHEM:(155293300) 1310722 318.280 943 15.716 731136934176407935 731118101793256626 12848 +1 1 0.051 0.051 -287.564 1.000 1.000 161.105 C29H39NO2 [M + H]+ C29H40NO2+ QCDLQCCTHSWPBS InChI=1S/C29H39NO2/c1-4-5-6-7-8-9-19-27-20-13-10-16-25(2)17-11-14-21-28(31)24-23-26(3)18-12-15-22-29(32)30-27/h6-18,21-23,27-28,31H,4-5,19-20,24H2,1-3H3,(H,30,32) 8-Deoxyheronamide C CCCC=CC=CCC1CC=CC=C(C=CC=CC(CC=C(C=CC=CC(=O)N1)C)O)C 7.200 163061237;163061238;163061239;102439862;156580399;139584961;132559425 COCONUT:(CNP0350866);SUPERNATURAL:(SN0301370);MESH:(102439862 156580399);PUBCHEM:(163061237 163061238 163061239 102439862 156580399 139584961 132559425);LOTUS:(Q105218166 Q110168295);PUBMED:(null) 271581254 434.306 943 15.718 731136991189582740 731118101872948410 12850 +1 1 0.078 0.078 -339.286 1.000 1.000 32.120 C42H82NO8P [M + H]+ C42H83NO8P+ DKIULVMMIRHYHM InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,40H,6-18,20,22-39H2,1-5H3/p+1 [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 13.700 134727000;134727001;52922487;52922488;138144387;138144388 CHEBI:(178451);LIPIDMAPS:(LMGP01011503);PUBCHEM:(134727000 134727001 52922487 52922488 138144387 138144388) 2147483682 760.582 943 15.719 731137163214768209 731118101910697150 12851 +1 1 0.031 0.031 -549.437 1.000 1.000 129.615 C31H43NO5 [M + H]+ C31H44NO5+ XVQXTSLXSFMQCE InChI=1S/C31H43NO5/c1-18-6-4-7-29-31(13-5-15-32-29)14-12-21(28-16-19(2)30(34)37-28)20(3)22(31)17-23(33)25-9-11-27(36-25)26-10-8-24(18)35-26/h6,16,22-28,33H,4-5,7-15,17H2,1-3H3 CC1=CCCC2=NCCCC23CCC(=C(C3CC(C4CCC(O4)C5CCC1O5)O)C)C6C=C(C(=O)O6)C 2.600 163115533;163115532 COCONUT:(CNP0435948);SUPERNATURAL:(SN0441334);PUBCHEM:(163115533 163115532) 3145730 510.322 944 15.727 731136998244402210 731118101952640194 12852 +1 1 0.102 0.149 -371.914 1.000 1.000 143.004 C33H45NO7 [M + H]+ C33H46NO7+ QNCJLCAJHJQEGR InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(35)33-21-15-20-22(39-3)16-32(37,26(30(33)34)28(40-4)29(31)33)25(21)27(20)41-24(36)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,35,37H,5,13-18H2,1-4H3 14-O-Cinnamoylneoline CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)OC)O)COC 2.600 42615058;101253592;85293988;162871125;162871126;162871127;10864713 COCONUT:(CNP0135703);TeroMol:(TKC165297 TKC165299 TKC165298);SUPERNATURAL:(SN0309912);PUBCHEM:(42615058 101253592 85293988 162871125 162871126 162871127 10864713);LOTUS:(Q105224329 Q105224328);KNAPSACK:(QNCJLCAJHJQEGR-UHFFFAOYSA-N) 279969810 568.328 944 15.728 731137027243820286 731118101990388934 12853 +1 1 0.119 0.119 -264.837 1.000 0.987 158.416 C19H19NO3 [M + H]+ C19H20NO3+ OPOVUMHLMNPXPL InChI=1S/C19H19NO3/c21-18-14-7-3-2-6-13(14)8-9-16-17(18)15(12-23-16)19(22)20-10-4-1-5-11-20/h2-3,6-7,12H,1,4-5,8-11H2 Piperidine, 1-((9,10-dihydro-4-oxo-4H-benzo(4,5)cyclohepta(1,2-b)furan-3-yl)carbonyl)- C1CCN(CC1)C(=O)C2=COC3=C2C(=O)C4=CC=CC=C4CC3 3.100 3068507 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3068507);DSSTox:(DTXSID00232405) 137506062338 310.144 944 15.728 731136942204305834 731118102032331978 12854 +1 1 0.414 0.414 -108.842 1.000 1.000 189.487 C21H33NO [M + H]+ C21H34NO+ KUSAOVKRQHPSCM InChI=1S/C21H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3 1-Isocyanatoicosa-5,8,11,14-tetraene CCCCCC=CCC=CCC=CCC=CCCCCN=C=O 7.900 85798181;88036561;88036563 PUBCHEM:(85798181 88036561 88036563) 2 316.264 944 15.730 731136999653688366 731118102074275022 12855 +1 1 0.519 0.519 -253.624 1.000 1.000 94.830 C41H74NO8P [M + H]+ C41H75NO8P+ CMCPQFKZYMRAKT InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-20,39H,3-12,21-38,42H2,1-2H3,(H,45,46) 1,2-Bis-[(9Z,11Z)-Octadecadienoyl]-Sn-Glycero-3-Phosphoethanolamine CCCCCCC=CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CCCCCCC 9.700 9546736;134724368;85036789;122391236 COCONUT:(CNP0247523);MiMeDB:(MMDBc0047614);CHEBI:(131663);SUPERNATURAL:(SN0049512);PUBCHEM:(9546736 134724368 85036789 122391236);LIPID:(PE(18:2_18:2)) 5371854882 740.522 944 15.731 731136997648811025 731118102116218066 12856 +1 1 -Infinity -Infinity -360.394 0.997 0.143 83.331 C27H54N8O7 [M + H]+ C27H55N8O7+ XBGHHBPOITUYMJ InChI=1S/C27H54N8O7/c28-7-3-6-23(5-1-2-9-30-10-4-8-29)31-24(36)19-32-11-13-33(20-25(37)38)15-17-35(22-27(41)42)18-16-34(14-12-32)21-26(39)40/h23,30H,1-22,28-29H2,(H,31,36)(H,37,38)(H,39,40)(H,41,42) 2-[4-[2-[[1-Amino-8-(3-aminopropylamino)octan-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid C1CN(CCN(CCN(CCN1CC(=O)NC(CCCCNCCCN)CCCN)CC(=O)O)CC(=O)O)CC(=O)O -8.700 24861337 PUBCHEM:(24861337) 2 603.416 944 15.735 731136964954210930 731118102204298458 12858 +1 1 0.292 0.292 -332.172 1.000 1.000 185.821 C27H37NO3 [M + H]+ C27H38NO3+ IGSKUZPSGJBYMT InChI=1S/C27H37NO3/c1-21(2)10-8-11-22(3)12-9-13-23(4)18-19-28-27(30)15-7-6-14-24-16-17-25(29)26(20-24)31-5/h6-7,10,12,14-18,20,29H,8-9,11,13,19H2,1-5H3,(H,28,30) 5-(4'-hydroxy3'-methoxyphenyl)pentadienoic acid (E,E)-farnesylamide CC(=CCCC(=CCCC(=CCNC(=O)C=CC=CC1=CC(=C(C=C1)O)OC)C)C)C 7.100 86745991 PUBCHEM:(86745991) 2 424.285 944 15.736 731136954820772356 731118102246241502 12859 +1 1 0.193 0.193 -136.038 1.000 1.000 210.558 C24H37NO [M + H]+ C24H38NO+ RPJRXWSOMZQBSU InChI=1S/C24H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)25-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3,(H,25,26) CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC 6.300 145281310 PUBCHEM:(145281310) 2 356.295 944 15.737 731136949439480305 731118102292378850 12860 +1 1 0.030 0.030 -471.383 1.000 1.000 65.705 C30H39NO3 [M + H]+ C30H40NO3+ PZIZNIJMTJFXKN InChI=1S/C30H39NO3/c1-4-5-9-25-13-14-26(34-25)12-10-23-11-15-27(32)28(18-23)33-21-30(16-7-6-8-17-30)29-19-24(20-31-29)22(2)3/h11,13-15,18-20,22H,4-10,12,16-17,21H2,1-3H3/p+1 CCCCC1=CC=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCCC3)C4=C[C+](C=N4)C(C)C 0.000 SUPERNATURAL:(SN0299223) 1048576 462.301 944 15.739 731136959455478318 731118102334321894 12861 +1 1 0.997 0.997 -35.985 1.000 1.000 186.123 C28H41NO3 [M + H]+ C28H42NO3+ HHYUOMBMBJNFDL InChI=1S/C28H41NO3/c1-24(2)22-29-28(30)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-25-19-20-26-27(21-25)32-23-31-26/h12,14-21,24H,3-11,13,22-23H2,1-2H3,(H,29,30) (2E,4E,16E)-17-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)heptadeca-2,4,16-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 9.000 11282096 PUBCHEM:(11282096) 2 440.317 944 15.740 731137002824582246 731118102372070634 12862 +1 1 0.012 0.012 -468.846 1.000 1.000 9.535 C27H37NO3 [M + Na]+ C27H37NNaO3+ ALYLZDHKQZUVDF InChI=1S/C27H37NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h6-16,19-21,24-26,29-30H,4-5,17-18H2,1-3H3,(H,28,31) Antibiotic Be 14106, Be 14106, Gt 32A CCCC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 5.400 127034349;21585557;102601652;20839306;155926017;162918979;162918980;162918981;162918982;162918983;125121270;125121271;125121272;125121273;6439426;10387608;131873467;153274370;132275 COCONUT:(CNP0188369);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0009158);MESH:(6439426 10387608 102601652);PUBCHEM:(127034349 21585557 102601652 20839306 155926017 162918979 162918980 162918981 162918982 162918983 125121270 125121271 125121272 125121273 6439426 10387608 131873467 153274370 132275);LOTUS:(Q104914437 Q105096310);PUBMED:(null);KNAPSACK:(ALYLZDHKQZUVDF-UHFFFAOYSA-N) 338690134 446.267 944 15.741 731136958922801707 731118102409819374 12863 +1 1 0.106 0.106 -301.062 1.000 1.000 208.260 C34H47NO8 [M + H]+ C34H48NO8+ PEZDGSUPQGGPDV InChI=1S/C34H47NO8/c1-6-35-17-32(18-39-2)23(36)15-24(41-4)34-21-14-20-22(40-3)16-33(38,27(31(34)35)29(42-5)30(32)34)26(21)28(20)43-25(37)13-12-19-10-8-7-9-11-19/h7-13,20-24,26-31,36,38H,6,14-18H2,1-5H3 11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3-phenylprop-2-enoate CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)OC)OC)O)COC 2.200 163190582;162852675;162852676 COCONUT:(CNP0115189);TeroMol:(TKC162445);SUPERNATURAL:(SN0283613);PUBCHEM:(163190582 162852675 162852676);LOTUS:(Q105207577) 279969794 598.339 945 15.750 731137345432112759 731118102548231418 12866 +1 1 0.905 0.963 -17.223 1.000 1.000 185.197 C23H37NO [M + H]+ C23H38NO+ ZIEPIRVCAKINMK InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,9,12-tetraen-1-one CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1 6.800 156602813;75528923 COCONUT:(CNP0087010);SUPERNATURAL:(SN0471026);PUBCHEM:(156602813 75528923) 3145730 344.295 945 15.752 731137183762663677 731118102611145982 12867 +1 1 0.044 0.073 -370.271 1.000 1.000 143.948 C31H41NO3 [M + H]+ C31H42NO3+ DHEJKONKJWLHGP InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34) 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC 9.500 122566 NORMAN:(NS00029229);PUBCHEM:(122566);DSSTox:(DTXSID7067661) 137439215618 476.316 945 15.753 731137029873648918 731118102703420678 12869 +1 1 0.418 0.418 -318.462 1.000 1.000 21.565 C44H82NO8P [M + H]+ C44H83NO8P+ HZHAEVXGLQPJBM InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/p+1 (2-Octadeca-4,7-dienoyloxy-3-octadec-4-enoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC 13.500 134737138;134737139;132993331;132993332 PUBCHEM:(134737138 134737139 132993331 132993332) 2 784.585 945 15.753 731136956997616158 731118102741169418 12870 +1 1 0.993 0.993 -140.673 1.000 1.000 133.982 C27H39NO3 [M + H]+ C27H40NO3+ KXZKYCRWMZGOMF InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29) Brachystamide D CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 8.400 5315491;6324843;78384608 COCONUT:(CNP0158107);SUPERNATURAL:(SN0198464);PUBCHEM:(5315491 6324843 78384608);LOTUS:(Q105147609 Q105147610) 271581186 426.301 945 15.753 731136986869449593 731118102783112462 12871 +1 1 0.030 0.030 -668.858 1.000 1.000 102.468 C36H51NO8 [M + H]+ C36H52NO8+ JHWAARQHIFZXRY InChI=1S/C36H51NO8/c1-19(2)20-5-6-23-26(39)7-11-32(18-38)27-8-12-31-9-4-10-33-22(17-37-3)13-21(29(31)24(33)15-28(40)45-33)16-34(31,42)36(27,44)30(41)25(14-20)35(23,32)43/h13,15,18-21,23,25-27,29-30,37,39,41-44H,4-12,14,16-17H2,1-3H3 12,19,20,21,31-pentahydroxy-29-[(methylamino)methyl]-27-oxo-16-(propan-2-yl)-28-oxaoctacyclo[21.5.2.1⁹,¹³.0¹,²⁵.0⁵,²¹.0⁵,²⁴.0⁸,²⁰.0¹⁸,³¹]hentriaconta-25,29-diene-9-carbaldehyde CC(C)C1CCC2C(CCC3(C2(C(C1)C(C4(C3CCC56C4(CC7C5C8=CC(=O)OC8(CCC6)C(=C7)CNC)O)O)O)O)C=O)O 0.700 163095143;163095144 COCONUT:(CNP0416427);SUPERNATURAL:(SN0165913);PUBCHEM:(163095143 163095144) 3145730 626.369 945 15.753 731136992938607535 731118102820861202 12872 +1 4 -Infinity -Infinity -490.916 0.019 0.086 2.608 C44H76N6O6 [M + H]+ C44H77N6O6+ GCYHFSQKJRLTOE InChI=1S/C44H76N6O6/c1-5-7-9-13-17-29-45(3)41(53)35-23-21-33-49(35)43(55)37-25-19-31-47(37)39(51)27-15-11-12-16-28-40(52)48-32-20-26-38(48)44(56)50-34-22-24-36(50)42(54)46(4)30-18-14-10-8-6-2/h35-38H,5-34H2,1-4H3 1,8-Octanedione, 1,8-bis(2-[2-(N-heptyl-N-methylaminocarbonyl)pyrrolidin-1-yl]carbonylpyrrolidin-1-yl)- CCCCCCCN(C)C(=O)C1CCCN1C(=O)C2CCCN2C(=O)CCCCCCC(=O)N3CCCC3C(=O)N4CCCC4C(=O)N(C)CCCCCCC 6.800 551136 PUBCHEM:(551136) 2 785.589 945 15.754 731136987662173067 731118102858609942 12873 +1 1 0.061 0.061 -420.002 1.000 0.900 62.791 C49H76N2O4 [M + H]+ C49H77N2O4+ LOPRLRVZXAYUGC InChI=1S/C49H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-45(53)51-43-39-38-42(46-47(43)49(55)41-35-33-32-34-40(41)48(46)54)50-44(52)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-35,38-39H,3-31,36-37H2,1-2H3,(H,50,52)(H,51,53) N-[4-(heptadecanoylamino)-9,10-dioxoanthracen-1-yl]octadecanamide CCCCCCCCCCCCCCCCCC(=O)NC1=C2C(=C(C=C1)NC(=O)CCCCCCCCCCCCCCCC)C(=O)C3=CC=CC=C3C2=O 18.600 90068735 PUBCHEM:(90068735) 2 757.588 945 15.755 731136991567070112 731118102900552986 12874 +1 2 0.209 0.209 -260.105 0.018 0.017 7.282 C23H37NO [M + Na]+ C23H37NNaO+ ZIEPIRVCAKINMK InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,9,12-tetraen-1-one CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1 6.800 156602813;75528923 COCONUT:(CNP0087010);SUPERNATURAL:(SN0471026);PUBCHEM:(156602813 75528923) 3145730 366.277 945 15.756 731136960525025851 731118102976050466 12876 +1 2 0.020 0.024 -481.565 0.047 0.559 22.461 C36H45N5O3 [M + H]+ C36H46N5O3+ BWLSZCKRHLWKLH InChI=1S/C36H45N5O3/c1-3-30(37)34(42)39-33-28(24-40(2)23-25-13-7-4-8-14-25)19-20-29-21-22-31(41(29)36(33)44)35(43)38-32(26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,28-33H,3,19-24,37H2,1-2H3,(H,38,43)(H,39,42) 1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 20a CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)CN(C)CC5=CC=CC=C5)N 4.500 44237051;143802315 PUBCHEMANNOTATIONBIO;PUBCHEM:(44237051 143802315);PUBMED 16777282 596.359 945 15.757 731136994553414588 731118103013799206 12877 +1 2 -Infinity -Infinity -264.892 0.071 0.009 30.451 C23H51N5O [M + Na]+ C23H51N5NaO+ JOIOEKPHVFRLCI InChI=1S/C23H51N5O/c1-3-4-5-6-7-8-9-10-11-12-13-22(2)28-23(29)14-16-25-18-20-27-21-19-26-17-15-24/h22,25-27H,3-21,24H2,1-2H3,(H,28,29) 3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-N-tetradecan-2-ylpropanamide CCCCCCCCCCCCC(C)NC(=O)CCNCCNCCNCCN 3.800 89162883 PUBCHEM:(89162883) 2 436.400 945 15.758 731136961506492994 731118103051547946 12878 +1 1 0.113 0.113 -439.300 0.958 0.961 28.414 C41H80N2O5 [M + K]+ C41H80KN2O5+ VYCDFODYRFOXDA InChI=1S/C41H80N2O5/c1-11-13-15-17-19-21-23-25-27-29-45-42-38(3,4)31-35(32-39(42,5)6)47-37(44)48-36-33-40(7,8)43(41(9,10)34-36)46-30-28-26-24-22-20-18-16-14-12-2/h35-36H,11-34H2,1-10H3 4-Piperidinol, 2,2,6,6-tetramethyl-1-(undecyloxy)-, 4,4'-carbonate CCCCCCCCCCCON1C(CC(CC1(C)C)OC(=O)OC2CC(N(C(C2)(C)C)OCCCCCCCCCCC)(C)C)(C)C 14.400 57669465 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(57669465);DSSTox:(DTXSID901337950) 137506062338 719.573 945 15.758 731136966703235721 731118103110268206 12879 +1 2 0.036 0.036 -401.869 0.046 0.009 76.693 C38H56O8 [M + Na]+ C38H56NaO8+ CEVBUDQQEWYVJG InChI=1S/C38H56O8/c1-21-22(2)33-34(41)36(4,42)30-13-16-38(43)27-20-29(40)26-19-23(45-18-8-17-44-5)12-15-35(26,3)31(27)24-9-7-14-37(30,38)25(24)10-6-11-28(39)32(21)46-33/h20-26,28,30-34,39,41-43H,7-10,12-19H2,1-5H3 2,3,7,27-tetrahydroxy-13-(3-methoxypropoxy)-3,16,29,30-tetramethyl-31-oxaheptacyclo[26.2.1.0⁴,²².0⁷,²².0⁸,¹⁷.0¹¹,¹⁶.0¹⁸,²³]hentriacont-8-en-25-yn-10-one CC1C(C2C(C(C3CCC4(C35CCCC(C5CC#CC(C1O2)O)C6C4=CC(=O)C7C6(CCC(C7)OCCCOC)C)O)(C)O)O)C 2.800 162966040;162966041 COCONUT:(CNP0237366);PUBCHEM:(162966040 162966041) 2097154 663.390 946 15.759 731136977906221790 731118103156405554 12880 +1 1 0.317 0.317 -283.952 1.000 1.000 11.407 C42H80NO8P [M + Na]+ C42H80NNaO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 780.554 946 15.759 731136961930117711 731118103231903030 12881 +1 1 0.320 0.320 -283.719 1.000 1.000 18.946 C42H80NO8P [M + H]+ C42H81NO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 758.570 946 15.759 731136962152415826 731118103286428986 12882 +1 1 0.456 0.456 -243.144 1.000 1.000 136.224 C39H74NO8P [M + H]+ C39H75NO8P+ FTCITDHJQWUTEF InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(41)45-31-37(32-47-49(43,44)46-28-27-40)48-39(42)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37H,3-32,40H2,1-2H3,(H,43,44) 1,2-di-(9R, 10S-methylene-hexadecanoyl)-sn-glycero-3-phosphoethanolamine CCCCCCC1CC1CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC2CC2CCCCCC 9.800 102515053;102515054;131841376 MiMeDB:(MMDBc0030438);METACYC:(CPD0-2216);LIPIDMAPS:(LMGP02011269);PUBCHEM:(102515053 102515054 131841376) 3221227522 716.522 946 15.759 731136962978693731 731118103387092286 12883 +1 1 0.221 0.221 -237.879 1.000 1.000 109.433 C29H44N2O3 [M + H]+ C29H45N2O3+ AYGVFFVZOSXORJ InChI=1S/C29H44N2O3/c1-24(2)7-5-8-25(3)9-6-10-26(4)13-19-32-20-18-30-14-16-31(17-15-30)22-27-11-12-28-29(21-27)34-23-33-28/h7,9,11-13,21H,5-6,8,10,14-20,22-23H2,1-4H3 1-Piperonyl-4-(beta-(3,7,11-trimethyl-2,6,10-dodecatrienoxy)ethyl)piperazine CC(=CCCC(=CCCC(=CCOCCN1CCN(CC1)CC2=CC3=C(C=C2)OCO3)C)C)C 6.400 6446874;3051283 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6446874 3051283) 67108866 469.343 946 15.760 731136970763322026 731118103475172674 12885 +1 1 0.055 0.055 -604.724 1.000 1.000 32.149 C29H43N3O3 [M + H]+ C29H44N3O3+ HHWGDEFWNKIOBB InChI=1S/C29H43N3O3/c1-7-8-17-30-29(34)27(31-28(33)25-13-9-23(6)10-14-25)20-24-11-15-26(16-12-24)35-19-18-32(21(2)3)22(4)5/h9-16,21-22,27H,7-8,17-20H2,1-6H3,(H,30,34)(H,31,33) O-(2-Diisopropylaminoethyl)-N-toluoyl-DL-tyrosyl-n-butylamide CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN(C(C)C)C(C)C)NC(=O)C2=CC=C(C=C2)C 5.800 42202 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(42202);DSSTox:(DTXSID70972705) 137506062338 482.338 946 15.761 731136996344382441 731118103512921414 12887 +1 1 0.849 0.849 -98.337 1.000 1.000 209.363 C19H33NO [M + H]+ C19H34NO+ ARLNCELWGQDJPO InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3 1-[(2E,4E)-Tetradecadienoyl]Piperidine CCCCCCCCCC=CC=CC(=O)N1CCCCC1 6.300 21634290;11130083;71365554 COCONUT:(CNP0266874);SUPERNATURAL:(SN0013379);PUBCHEM:(21634290 11130083 71365554);DSSTox:(DTXSID90788961);LOTUS:(Q104917403);PUBMED:(null) 137710534722 292.264 946 15.761 731136971694457528 731118103559058762 12888 +1 1 -Infinity -Infinity -620.356 1.000 0.976 11.666 C42H80N4O5 [M + K]+ C42H80KN4O5+ RXXSPKYFIPDWMJ InChI=1S/C42H80N4O5/c1-5-7-25-31-45(3)39(47)29-23-19-15-11-9-13-17-21-27-35(43)33-37-41(49)42(50)38(51-37)34-36(44)28-22-18-14-10-12-16-20-24-30-40(48)46(4)32-26-8-6-2/h5-6,35-38,41-42,49-50H,1-2,7-34,43-44H2,3-4H3 12-amino-13-[5-[(2R)-2-amino-13-[methyl(pent-4-enyl)amino]-13-oxotridecyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-N-pent-4-enyltridecanamide CN(CCCC=C)C(=O)CCCCCCCCCCC(CC1C(C(C(O1)CC(CCCCCCCCCCC(=O)N(C)CCCC=C)N)O)O)N 8.100 89018689 PUBCHEM:(89018689) 2 759.573 946 15.762 731136972373934780 731118103601001806 12889 +1 2 0.020 0.020 -465.732 0.015 0.001 27.677 C37H64N4O4 [M + H]+ C37H65N4O4+ CYYKBLCEZDYZSR InChI=1S/C37H64N4O4/c1-3-5-23-44-36(42)40-34-19-11-30(12-20-34)25-28-7-15-32(16-8-28)38-27-39-33-17-9-29(10-18-33)26-31-13-21-35(22-14-31)41-37(43)45-24-6-4-2/h28-35H,3-26H2,1-2H3,(H,40,42)(H,41,43) CCCCOC(=O)NC1CCC(CC1)CC2CCC(CC2)N=C=NC3CCC(CC3)CC4CCC(CC4)NC(=O)OCCCC 10.200 59668386 PUBCHEM:(59668386) 2 629.504 946 15.765 731136977772004051 731118103642944850 12890 +1 1 0.373 0.373 -264.856 1.000 0.234 46.733 C34H38O9 [M + H]+ C34H39O9+ WWAWLSLSRWWVCM InChI=1S/C34H38O9/c1-8-17(2)28(39)34-16-32(5)22(14-23(36)40-7)33(34,6)20-9-11-31(4)21(13-24(37)43-29(31)19-10-12-41-15-19)25(20)27(38)26(34)30(32)42-18(3)35/h8,10,12-13,15,22,26,29-30H,9,11,14,16H2,1-7H3 Thaixylomolin N CC=C(C)C(=O)C12CC3(C(C1(C4=C(C5=CC(=O)OC(C5(CC4)C)C6=COC=C6)C(=O)C2C3OC(=O)C)C)CC(=O)OC)C 3.000 132553988 TeroMol:(TKC063380);PUBCHEM:(132553988) 8388610 591.261 946 15.766 731136984742937413 731118103735219546 12892 +1 2 0.061 0.076 -271.182 0.012 0.165 78.919 C35H62O4 [M + K]+ C35H62KO4+ MYTQYFDNFPLMAI InChI=1S/C35H62O4/c1-3-4-5-6-7-8-12-15-18-21-24-31-33(38-31)26-27-34-32(39-34)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)37-35(30)36/h28-29,31-34H,3-27H2,1-2H3 Diepomuricanin A CCCCCCCCCCCCC1C(O1)CCC2C(O2)CCCCCCCCCCCCC3=CC(OC3=O)C 12.800 101124721;21728725;163003093;102064357;10256901;11103574;73826292 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0277089);HMDB:(HMDB0040921);SUPERNATURAL:(SN0238982);MESH:(10256901);FooDB:(FDB020760);PUBCHEM:(101124721 21728725 163003093 102064357 10256901 11103574 73826292);DSSTox:(DTXSID601317266);LOTUS:(Q104403369 Q105175181 Q104397979 Q105175179);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(MYTQYFDNFPLMAI-UHFFFAOYSA-N) 138297737310 585.426 946 15.766 731137101986318027 731118103781356894 12893 +1 1 -Infinity -Infinity -426.000 1.000 1.000 144.917 C27H53N9O5 [M + H]+ C27H54N9O5+ APYIFNRNYTUMBR InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33) 1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]-N-[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N -0.552 126808 MESH:(126808);PUBCHEM:(126808);DSSTox:(DTXSID20932192);PUBMED:(null) 137438953542 584.422 946 15.766 731137036630672709 731118103835882850 12894 +1 1 0.798 0.885 -64.211 1.000 1.000 162.729 C20H35NO [M + H]+ C20H36NO+ QJFBVQUFPMOHQK InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4,10-trienamide CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 6.700 91697623;71665601;78144599 COCONUT:(CNP0203398);SUPERNATURAL:(SN0306930);PUBCHEM:(91697623 71665601 78144599);PUBMED:(null) 3145794 306.280 946 15.767 731136978870911727 731118104003655014 12895 +1 1 0.059 0.080 -318.933 1.000 0.999 19.890 C26H48O6 [M + H]+ C26H49O6+ GCLBWDOPQDCUIH InChI=1S/C26H48O6/c1-4-7-10-12-13-14-17-19-25(28)31-22-23(32-26(29)20-15-9-6-3)21-30-24(27)18-16-11-8-5-2/h23H,4-22H2,1-3H3 [(2R)-3-heptanoyloxy-2-hexanoyloxypropyl] decanoate CCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCC 8.400 156022471 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(156022471) 16777218 457.350 946 15.770 731136979349062411 731118104045598058 12896 +1 1 0.773 0.857 -83.957 1.000 1.000 162.877 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 946 15.770 731136979554583315 731118104129484142 12897 +1 1 0.971 0.971 -18.217 1.000 1.000 199.767 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 946 15.771 731136982561899311 731118104272090490 12901 +1 1 0.139 0.139 -113.733 1.000 0.958 73.502 C9H15NO6 [M + H]+ C9H16NO6+ IWTIBPIVCKUAHK InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16) 3-[Bis(2-carboxylatoethyl)amino]propanoate C(CN(CCC(=O)O)CCC(=O)O)C(=O)O -3.500 149151926;98537 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(98537);PUBCHEM:(149151926 98537);DSSTox:(DTXSID70231248);PUBMED:(null) 137510256706 234.098 946 15.771 731137040766256475 731118104221758838 12900 +1 1 0.044 0.044 -543.228 1.000 0.999 49.563 C35H52N2O5 [M + H]+ C35H53N2O5+ OSRQPURTEAIJPO InChI=1S/C35H52N2O5/c1-2-3-4-5-8-13-29(38)14-9-6-7-10-15-30(34(40)41)33(39)16-19-35(42)18-11-12-27(35)23-28-22-26-21-25-17-20-36-31(25)24-32(26)37-28/h17,20-22,24,27,29-30,33,38-39,42H,2-16,18-19,23H2,1H3,(H,40,41) 6-({2-[4-carboxylato-3-hydroxy-4-(7-hydroxytetradecyl)butyl]-2-hydroxycyclopentyl}methyl)pyrrolo[3,2-f]indol-1-ium CCCCCCCC(CCCCCCC(C(CCC1(CCCC1CC2=NC3=CC4=NC=CC4=CC3=C2)O)O)C(=O)O)O 6.900 162924480;162924481;162924482 COCONUT:(CNP0194137);SUPERNATURAL:(SN0274267);PUBCHEM:(162924480 162924481 162924482) 3145730 581.396 946 15.772 731136985216893783 731118104309839230 12902 +1 1 0.023 0.056 -408.605 1.000 1.000 148.363 C31H43NO3 [M + H]+ C31H44NO3+ UTIMESSLYFMSPO InChI=1S/C31H43NO3/c1-4-6-7-8-9-10-11-12-23-34-30-20-15-28(16-21-30)24-32-29-18-13-27(14-19-29)17-22-31(33)35-25-26(3)5-2/h13-22,24,26H,4-12,23,25H2,1-3H3 [(2S)-2-methylbutyl] 3-[4-[(4-decoxyphenyl)methylideneamino]phenyl]prop-2-enoate CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC(C)CC 9.700 5363115;22831463;536416;54371202 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5363115 22831463 536416 54371202);DSSTox:(DTXSID80336798) 137506062338 478.332 946 15.775 731137010382718090 731118104389531014 12904 +1 1 0.169 0.169 -403.724 1.000 1.000 65.534 C26H39NO4 [M + H]+ C26H40NO4+ NPWKEUKXVOMELT InChI=1S/C26H39NO4/c1-8-14(3)22-24(29)21(25(30)27(22)7)23(28)20-18(26(6)16(5)31-26)10-9-17-12-13(2)11-15(4)19(17)20/h9-10,13-20,22,28H,8,11-12H2,1-7H3 Spylidone CCC(C)C1C(=O)C(=C(C2C(C=CC3C2C(CC(C3)C)C)C4(C(O4)C)C)O)C(=O)N1C 5.500 163050956;163050957;101723068;76171059;89036627;54687121 COCONUT:(CNP0334545);TeroMol:(TKC025014 TKC080643);CHEBI:(180997);SUPERNATURAL:(SN0252104);PUBCHEM:(163050956 163050957 101723068 76171059 89036627 54687121);LOTUS:(Q104179891 Q77279028);PUBMED:(null) 279969890 430.295 947 15.776 731136983958602548 731118104431474058 12905 +1 1 0.080 0.169 -351.024 1.000 1.000 26.890 C42H82NO8P [M + Na]+ C42H82NNaO8P+ YGJFBNYJQXQTMU InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1 1-dodecanoyl-2-(11Z-docosenoyl)-glycero-3-phosphocholine CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC 13.700 52922152;52922153 MiMeDB:(MMDBc0045457);CHEBI:(178449);LIPIDMAPS:(LMGP01011335);PUBCHEM:(52922152 52922153) 3221225506 782.569 947 15.778 731136984730354496 731118104511165842 12907 +1 1 0.071 0.071 -423.887 1.000 0.911 253.619 C38H53N3O3 [M + H]+ C38H54N3O3+ STDBKAWEWPSLPE InChI=1S/C38H53N3O3/c1-8-29(6)40-36(33-18-16-30(9-2)17-19-33)35(26-31-24-34(25-31)38(43)44-7)39-22-20-28(5)37(42)41(10-3)23-21-27(4)32-14-12-11-13-15-32/h8,11-18,20,22,27-28,31,33-34H,9-10,19,21,23-26H2,1-7H3 methyl 3-[3-[(E)-but-2-en-2-yl]imino-3-(4-ethylcyclohexa-2,4-dien-1-yl)-2-[(E)-4-[ethyl(3-phenylbutyl)amino]-3-methyl-4-oxobut-1-enyl]iminopropyl]cyclobutane-1-carboxylate CCC1=CCC(C=C1)C(=NC(=CC)C)C(=NC=CC(C)C(=O)N(CC)CCC(C)C2=CC=CC=C2)CC3CC(C3)C(=O)OC 7.100 144407739 PUBCHEM:(144407739) 2 600.417 947 15.778 731136996835116026 731118104590857622 12908 +1 1 0.430 0.430 -367.047 0.999 0.999 20.984 C35H68NO9P [M + H]+ C35H69NO9P+ XGMFTQCLURFMAJ InChI=1S/C35H68NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-34(38)42-31-33(32-44-46(40,41)43-30-28-36(2,3)4)45-35(39)27-24-21-18-19-22-25-29-37/h29,33H,5-28,30-32H2,1-4H3/p+1 [O-[1-O-Stearoyl-2-O-(9-oxononanoyl)-L-glycero-3-phospho]choline]anion CCCCCCCCCCCCCCCCCC(=O)OCC(CO[P+](O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=O 9.000 101209647 PUBCHEM:(101209647) 2 678.471 947 15.780 731136986756203374 731118104641189274 12910 +1 1 0.567 0.567 -92.970 1.000 1.000 229.400 C22H35NO [M + H]+ C22H36NO+ BUFHXSXUDSRSHZ InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,9-trien-12-ynamide CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C 6.900 163000002 COCONUT:(CNP0273658);SUPERNATURAL:(SN0035586);PUBCHEM:(163000002);LOTUS:(Q104946063 Q104946062) 271581186 330.280 947 15.783 731136997661393938 731118104729269666 12912 +1 1 0.527 0.527 -114.129 1.000 1.000 173.778 C22H35NO [M + Na]+ C22H35NNaO+ BUFHXSXUDSRSHZ InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,9-trien-12-ynamide CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C 6.900 163000002 COCONUT:(CNP0273658);SUPERNATURAL:(SN0035586);PUBCHEM:(163000002);LOTUS:(Q104946063 Q104946062) 271581186 352.261 947 15.784 731136985170756432 731118104767018406 12913 +1 1 0.088 0.088 -418.645 0.999 0.503 19.420 C48H74N2O4 [M + Na]+ C48H74N2NaO4+ LQZGSHMHXDWTDM InChI=1S/C48H74N2O4/c1-5-9-13-17-21-23-25-29-33-47-35-36-48(34-30-26-24-22-18-14-10-6-2,41-39(47)43(51)49(45(41)53)37-31-27-19-15-11-7-3)42-40(47)44(52)50(46(42)54)38-32-28-20-16-12-8-4/h1-2,35-36,39-42H,7-34,37-38H2,3-4H3 2,6-Dioctyl-4,8-di(9-decynyl)hexahydro-4,8-ethenobenzo[1,2-c:4,5-c']dipyrrole-1,3,5,7(2H,6H)-tetrone CCCCCCCCN1C(=O)C2C(C1=O)C3(C=CC2(C4C3C(=O)N(C4=O)CCCCCCCC)CCCCCCCCC#C)CCCCCCCCC#C 14.300 102065072 PUBCHEM:(102065072) 2 765.555 947 15.785 731136998122767387 731118104850904494 12915 +1 1 0.629 0.629 -88.513 1.000 1.000 140.024 C20H39NO [M + H]+ C20H40NO+ BEYAPDNDPYAWHT InChI=1S/C20H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h16-17,19H,4-15,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadec-2-enamide CCCCCCCCCCCCCC=CC(=O)NCC(C)C 8.100 53253849;75993194 COCONUT:(CNP0120027);SUPERNATURAL:(SN0023680);PUBCHEM:(53253849 75993194);LOTUS:(Q104933742 Q104933744);PUBMED:(null) 271581250 310.311 947 15.787 731136993135739834 731118104930596278 12917 +1 1 0.114 0.114 -337.541 0.887 0.235 39.129 C34H36O9 [M + H]+ C34H37O9+ WYFRRYWIUVEOAM InChI=1S/C34H36O9/c1-6-32(4)18-21(35)25-33(5)22(17-23(36)34(25,41)30(32)40)31(2,3)26(42-28(38)19-13-9-7-10-14-19)24(37)27(33)43-29(39)20-15-11-8-12-16-20/h6-16,22-23,25-27,36,41H,1,17-18H2,2-5H3 Orthosiphol S CC1(C2CC(C3(C(C2(C(C(=O)C1OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)C(=O)CC(C3=O)(C)C=C)O)O)C 4.300 162919259;10099906 COCONUT:(CNP0188627);TeroMol:(TKC007661);SUPERNATURAL:(SN0423226);PUBCHEM:(162919259 10099906);LOTUS:(Q104399622) 279969794 589.245 947 15.787 731137057392477671 731118104976733626 12918 +1 2 0.043 0.043 -355.763 0.189 0.097 21.808 C20H40N2O8 [M + H]+ C20H41N2O8+ RVSTWRHIGKXTLG InChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28) 6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoic acid CC(C)N(C(C)C)C(C(=O)OCC(C(C(C(C(=O)O)O)O)O)O)N(C(C)C)C(C)C -1.600 124708206;124924408;51588677;51588679;51588681;51588683;92569869;83182;429581;12358696 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0320098);NORMAN:(NS00051607);HMDB:(HMDB0029949);PUBCHEMANNOTATIONSAFETYANDTOXIC;CHEBI:(172677 177539);SUPERNATURAL:(SN0336571);FooDB:(FDB001228);PUBCHEM:(124708206 124924408 51588677 51588679 51588681 51588683 92569869 83182 429581 12358696);DSSTox:(DTXSID801019816);LOTUS:(Q76005995);PUBCHEMANNOTATIONDRUG 138365108266 437.287 947 15.788 731137000643544117 731118105052231102 12919 +1 1 0.135 0.135 -382.138 1.000 0.823 106.586 C48H74N2O4 [M + H]+ C48H75N2O4+ LQZGSHMHXDWTDM InChI=1S/C48H74N2O4/c1-5-9-13-17-21-23-25-29-33-47-35-36-48(34-30-26-24-22-18-14-10-6-2,41-39(47)43(51)49(45(41)53)37-31-27-19-15-11-7-3)42-40(47)44(52)50(46(42)54)38-32-28-20-16-12-8-4/h1-2,35-36,39-42H,7-34,37-38H2,3-4H3 2,6-Dioctyl-4,8-di(9-decynyl)hexahydro-4,8-ethenobenzo[1,2-c:4,5-c']dipyrrole-1,3,5,7(2H,6H)-tetrone CCCCCCCCN1C(=O)C2C(C1=O)C3(C=CC2(C4C3C(=O)N(C4=O)CCCCCCCC)CCCCCCCCC#C)CCCCCCCCC#C 14.300 102065072 PUBCHEM:(102065072) 2 743.573 947 15.788 731136995056731079 731118105131922882 12921 +1 1 0.046 0.046 -582.207 1.000 0.975 13.850 C28H45N3O3 [M + H]+ C28H46N3O3+ WQXZYDOAQZNPFM InChI=1S/C28H45N3O3/c1-26(2)19-24(29-20-21-6-8-22(9-7-21)30(4)5)28(13-12-27(3,33)18-23(26)28)11-10-25(32)31-14-16-34-17-15-31/h6-9,23-24,29,33H,10-20H2,1-5H3 3-[3-({[4-(dimethylamino)phenyl]methyl}amino)-6-hydroxy-1,1,6-trimethyl-octahydro-1H-inden-3a-yl]-1-(morpholin-4-yl)propan-1-one CC1(CC(C2(C1CC(CC2)(C)O)CCC(=O)N3CCOCC3)NCC4=CC=C(C=C4)N(C)C)C 3.000 74419687;162810097;25317938 COCONUT:(CNP0056070);SUPERNATURAL:(SN0417605);PUBCHEM:(74419687 162810097 25317938);PUBMED:(null) 3145794 472.354 947 15.788 731137001947972698 731118105169671622 12923 +1 1 0.747 0.747 -190.058 1.000 1.000 74.940 C26H39NO3 [M + Na]+ C26H39NNaO3+ GMPNJJVIJHGHTQ InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2 8.300 73089757;11761449 COCONUT:(CNP0200260);SUPERNATURAL:(SN0109751);PUBCHEM:(73089757 11761449);LOTUS:(Q105012058 Q105012057) 271581186 436.283 947 15.790 731137000727430207 731118105329055182 12927 +1 1 0.022 0.022 -374.698 1.000 1.000 46.393 C30H50N2O3 [M + H]+ C30H51N2O3+ IHSGDUHUXOPCHC InChI=1S/C30H51N2O3/c1-4-13-32(14-5-6-15-32)26-19-24-22-8-7-21-18-27(33)25(31-11-16-35-17-12-31)20-30(21,3)23(22)9-10-29(24,2)28(26)34/h4,21-28,33-34H,1,5-20H2,2-3H3/q+1 Desacetylrocuronium CC12CCC3C(C1CC(C2O)[N+]4(CCCC4)CC=C)CCC5C3(CC(C(C5)O)N6CCOCC6)C 4.500 67897834;67897839;53463182;129627152;129076603;182557;133688022 BloodExposome:(182557);CHEBI:(172093);PUBCHEM:(67897834 67897839 53463182 129627152 129076603 182557 133688022);DSSTox:(DTXSID20922932) 137443147810 487.390 947 15.790 731137004078679156 731118105383581138 12928 +1 1 0.285 0.285 -214.822 1.000 1.000 65.295 C28H46N2O3 [M + H]+ C28H47N2O3+ IIAKDBYLKXQEPN InChI=1S/C28H46N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)30-24-25-19-20-26(33-22-21-29)27(23-25)32-2/h7-8,10-11,19-20,23H,3-6,9,12-18,21-22,24,29H2,1-2H3,(H,30,31) (9Z,12Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)OCCN)OC 6.800 67918237;53917436 PUBCHEM:(67918237 53917436) 2 459.358 947 15.791 731137014300198068 731118105463272918 12929 +1 1 0.150 0.150 -174.913 1.000 1.000 197.554 C17H25NO [M + H]+ C17H26NO+ AMSXTZUCNOKUEN InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2 3-Hydroxyphencyclidine C1CCC(CC1)(C2=CC(=CC=C2)O)N3CCCCC3 4.204 133277 NORMAN:(NS00067978);MESH:(133277);PUBCHEM:(133277);DSSTox:(DTXSID20229918);PUBMED:(null) 137439215686 260.201 947 15.791 731137011800392865 731118105501021658 12931 +1 1 0.088 0.088 -230.726 1.000 1.000 50.702 C34H50N2O2 [M + Na]+ C34H50N2NaO2+ WXMDJNLGLHFIPB InChI=1S/C34H50N2O2/c1-2-9-23-35(22-8-1)26-28-37-32-16-12-30(13-17-32)34(20-6-5-7-21-34)31-14-18-33(19-15-31)38-29-27-36-24-10-3-4-11-25-36/h12-19H,1-11,20-29H2 1-[2-[4-[1-[4-[2-(Azepan-1-yl)ethoxy]phenyl]cyclohexyl]phenoxy]ethyl]azepane C1CCCN(CC1)CCOC2=CC=C(C=C2)C3(CCCCC3)C4=CC=C(C=C4)OCCN5CCCCCC5 8.500 76320995 PUBCHEM:(76320995);PUBMED:(null) 66 541.377 947 15.791 731137012538590377 731118105538770398 12932 +1 1 0.528 0.528 -110.418 1.000 1.000 84.641 C19H35NO [M + H]+ C19H36NO+ JHTMREUWFVSSNP InChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h13,16H,2-12,14-15,17-18H2,1H3 1-[(E)-2-Tetradecenoyl]piperidine CCCCCCCCCCCC=CC(=O)N1CCCCC1 6.700 91715829 PUBCHEM:(91715829);PUBMED:(null) 66 294.280 948 15.792 731137041101800807 731118105614267874 12933 +1 1 -Infinity -Infinity -345.678 1.000 0.150 54.085 C23H40FNO4 [M + K]+ C23H40FKNO4+ HKKRZUBKPWMQHP InChI=1S/C23H40FNO4/c1-3-5-6-7-8-9-10-11-12-13-14-20-19-25-22(21(20)24)23(26)29-18-17-28-16-15-27-4-2/h19,25H,3-18H2,1-2H3 2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate CCCCCCCCCCCCC1=CNC(=C1F)C(=O)OCCOCCOCC 7.300 138687627 PUBCHEM:(138687627) 2 452.256 948 15.793 731137013159347375 731118106646066662 12935 +1 1 0.008 0.008 -345.403 1.000 0.406 59.393 C40H61NO7 [M + H]+ C40H62NO7+ GSPDUJZHEIJFTE InChI=1S/C40H61NO7/c1-23(2)31-26(42)21-40(41-34(46)47-24-11-10-12-24)20-19-38(8)25(32(31)40)13-14-28-37(7)17-16-29(48-30(43)22-35(3,4)33(44)45)36(5,6)27(37)15-18-39(28,38)9/h23-25,27-29H,10-22H2,1-9H3,(H,41,46)(H,44,45) 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(cyclobutyloxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid CC(C)C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)NC(=O)OC6CCC6)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C 8.000 58206452;44136574 PUBCHEM:(58206452 44136574) 2 668.453 948 15.794 731137044004259179 731118106688009706 12936 +1 1 0.166 0.166 -224.199 1.000 0.976 146.172 C38H57NO7 [M + H]+ C38H58NO7+ BNLWOAQJZUYHTO InChI=1S/C38H58NO7/c1-27-29(3)37(42)33(31(5)35(27)40)23-19-15-11-7-9-13-17-21-25-45-39(44)46-26-22-18-14-10-8-12-16-20-24-34-32(6)36(41)28(2)30(4)38(34)43/h7-26H2,1-6H3/q+1 Oxo-bis[10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]azanium CC1=C(C(=O)C(=C(C1=O)C)CCCCCCCCCCO[N+](=O)OCCCCCCCCCCC2=C(C(=O)C(=C(C2=O)C)C)C)C 10.700 89525299 PUBCHEM:(89525299) 2 640.422 948 15.794 731137032566392110 731118106729952750 12937 +1 3 0.108 0.108 -531.612 0.060 0.077 18.987 C31H54N4O7S [M + H]+ C31H55N4O7S+ YPKOTXFXOPMNCS InChI=1S/C31H54N4O7S/c1-11-12-22(41-10)14-13-19(3)24-30(6,7)28(39)33-20(4)26-34-31(8,17-43-26)29(40)35(9)23(18(2)15-16-36)25(37)32-21(5)27(38)42-24/h18-24,36H,11-17H2,1-10H3,(H,32,37)(H,33,39) Halipeptin A CCCC(CCC(C)C1C(C(=O)NC(C2=NC(CS2)(C(=O)N(C(C(=O)NC(C(=O)O1)C)C(C)CCO)C)C)C)(C)C)OC 3.600 21776258;101763982;101763984;10438962;73837155 COCONUT:(CNP0275363);SUPERNATURAL:(SN0456744);MESH:(10438962);PUBCHEM:(21776258 101763982 101763984 10438962 73837155);LOTUS:(Q105351724);PUBMED 271581254 627.378 948 15.795 731137053454026197 731118106771895794 12938 +1 1 0.054 0.054 -433.875 1.000 1.000 180.569 C34H50N2O2 [M + H]+ C34H51N2O2+ YGWGLTKJAUDPSS InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1 CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C 0.000 SUPERNATURAL:(SN0450068) 1048576 519.395 948 15.797 731137048668325250 731118106809644534 12939 +1 1 0.411 0.411 -319.741 1.000 1.000 22.602 C42H78NO8P [M + Na]+ C42H78NNaO8P+ XSSJXFBQZLYYFK InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/p+1 (3-Hexadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC 12.400 134779702;134779703;132993295;132993296 PUBCHEM:(134779702 134779703 132993295 132993296) 2 778.539 948 15.797 731136997816583191 731118106851587578 12940 +1 1 0.070 0.070 -514.740 1.000 1.000 44.130 C39H61N3O5 [M + H]+ C39H62N3O5+ DIXGCRHUDLPLJT InChI=1S/C39H61N3O5/c1-2-3-4-8-26-12-13-29(35(44)23-26)9-5-6-10-30-14-15-31(33-11-7-19-41-33)32-22-28(21-27-17-20-42-36(40)24-27)25-39(32,47)18-16-34(43)37(30)38(45)46/h7,11-13,17,19,24,26,28-32,34-35,37,41-44,47H,2-6,8-10,14-16,18,20-23,25,40H2,1H3,(H,45,46) CCCCCC1CC(C(C=C1)CCCCC2CCC(C3CC(CC3(CCC(C2C(=O)O)O)O)CC4=CCNC(=C4)N)C5=CC=CN5)O 7.500 163126075;163126076 COCONUT:(CNP0442789);SUPERNATURAL:(SN0066952);PUBCHEM:(163126075 163126076) 3145730 652.469 948 15.799 731137001629205583 731118106901919230 12941 +1 4 0.050 0.156 -361.441 0.012 0.017 39.718 C37H58O9 [M + K]+ C37H58KO9+ YPOBUDKLSCZLJL InChI=1S/C37H58O9/c1-19-11-16-37(32(42)43)18-17-35(6)21(25(37)20(19)2)9-10-23-34(5)14-13-24(33(3,4)22(34)12-15-36(23,35)7)45-31-28(40)26(38)27(39)29(46-31)30(41)44-8/h9,19-20,22-29,31,38-40H,10-18H2,1-8H3,(H,42,43) 1,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C)C2C1C)C)C(=O)O 6.300 75311397;163048034;49871377 COCONUT:(CNP0330707);TeroMol:(TKC056514);SUPERNATURAL:(SN0456832);PUBCHEM:(75311397 163048034 49871377);LOTUS:(Q105351755) 279969794 685.372 948 15.800 731137097276114566 731118106939667970 12942 +1 1 0.569 0.569 -175.735 1.000 1.000 108.604 C26H39NO3 [M + H]+ C26H40NO3+ GMPNJJVIJHGHTQ InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2 8.300 73089757;11761449 COCONUT:(CNP0200260);SUPERNATURAL:(SN0109751);PUBCHEM:(73089757 11761449);LOTUS:(Q105012058 Q105012057) 271581186 414.301 948 15.801 731137016338629834 731118106989999622 12943 +1 1 0.750 0.750 -103.231 1.000 1.000 32.889 C18H33NO2 [M + H]+ C18H34NO2+ JFDOUFFFKZWRCF InChI=1S/C18H33NO2/c1-3-19(4-2)13-14-21-18(20)17(15-9-5-6-10-15)16-11-7-8-12-16/h15-17H,3-14H2,1-2H3 2,2-Dicyclopentylacetic acid beta-diethylaminoethylester CCN(CC)CCOC(=O)C(C1CCCC1)C2CCCC2 5.300 3025352 PUBCHEM:(3025352);DSSTox:(DTXSID80144310 DTXSID90145277) 137438953474 296.259 948 15.804 731137003034297457 731118107036136970 12944 +1 1 0.105 0.105 -215.716 1.000 1.000 228.600 C21H37NOS [M + H]+ C21H38NOS+ IWKRJAWJJKOAHA InChI=1S/C21H37NOS/c1-4-5-16-19-22-21(24-3)18-15-13-11-9-7-6-8-10-12-14-17-20(2)23/h7,9,13,15,18,22-23H,2,4-6,8,10-12,14,16-17,19H2,1,3H3 (9Z,12Z,14E)-15-methylsulfanyl-15-(pentylamino)pentadeca-1,9,12,14-tetraen-2-ol CCCCCNC(=CC=CCC=CCCCCCCC(=C)O)SC 7.600 134423396 PUBCHEM:(134423396) 2 352.267 948 15.806 731137005588628607 731118107078080014 12945 +1 1 0.135 0.276 -346.772 1.000 1.000 25.007 C42H78NO8P [M + H]+ C42H79NO8P+ RHYONYKZQNAHFM InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,18-21,40H,6-11,13,15-17,22-39H2,1-5H3/p+1 [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)OCC[N+](C)(C)C 12.100 134763806;134763807;52922599;52922600 LIPIDMAPS:(LMGP01011560);PUBCHEM:(134763806 134763807 52922599 52922600) 2147483650 756.554 948 15.807 731137049217779085 731118107124217362 12946 +1 1 0.038 0.038 -673.198 1.000 0.996 102.437 C37H52N2O5 [M + H]+ C37H53N2O5+ OCGZOEJIBOOZMK InChI=1S/C37H52N2O5/c1-3-5-10-28-37-17-13-24(30(33(37)35(42)44-28)23(9-8-19-40)22-14-18-39-29(38)20-22)25-11-12-26-27(43-34(41)31(26)32(25)37)21-36(4-2)15-6-7-16-36/h10,21-25,29,32,39-40H,3-9,11-20,38H2,1-2H3 12-[1-(2-Aminopiperidin-1-ium-4-yl)-4-hydroxybutyl]-16-butylidene-6-[(1-ethylcyclopentyl)methylidene]-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione CCCC=C1C23CCC(C4C2C5=C(CC4)C(=CC6(CCCC6)CC)OC5=O)C(=C3C(=O)O1)C(CCCO)C7CCNC(C7)N 5.900 163138561;163138562;163138563;163138564 COCONUT:(CNP0450718);SUPERNATURAL:(SN0157872);PUBCHEM:(163138561 163138562 163138563 163138564) 3145730 605.396 949 15.809 731137021363406044 731118107166160406 12947 +1 1 0.517 0.517 -168.952 0.998 0.726 50.809 C24H28O8 [M + H]+ C24H29O8+ UDMGAFIGOTWFTR InChI=1S/C24H28O8/c1-26-16-7-12(8-17(27-2)22(16)29-4)19-14-10-32-11-15(14)21(25)13-9-18(28-3)23(30-5)24(31-6)20(13)19/h7-9,14-15,19H,10-11H2,1-6H3 Aglacin D COC1=CC(=CC(=C1OC)OC)C2C3COCC3C(=O)C4=CC(=C(C(=C24)OC)OC)OC 2.900 163047143;85115998;10343414 COCONUT:(CNP0329600);SUPERNATURAL:(SN0367504);PUBCHEM:(163047143 85115998 10343414);LOTUS:(Q105270416);PUBMED:(null);KNAPSACK:(UDMGAFIGOTWFTR-UHFFFAOYSA-N) 271581266 445.186 949 15.809 731137015113893055 731118107245852186 12948 +1 1 0.486 0.486 -53.661 1.000 1.000 191.807 C20H34O [M - H2O + H]+ C20H33+ NERNKRPBSOBEHC InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3 Anticopalol CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C)C 6.100 154573888;101211087;21628838;163014170;14380070;101717850;75528899;91697686;10401988;10469492;637851;132103398;131860474;10517644;71405085;132987675 COCONUT:(CNP0289698);TeroMol:(TKC011269 TKC068259 TKC080567 TKC068260 TKC188490 TKC068261 TKC011266);METACYC:(CPD-14027 CPD-14033 CPD-14030);CHEBI:(76950 76943 76952);SUPERNATURAL:(SN0243418);MESH:(637851 91697686);PUBCHEM:(154573888 101211087 21628838 163014170 14380070 101717850 75528899 91697686 10401988 10469492 637851 132103398 131860474 10517644 71405085 132987675);LOTUS:(Q104400460 Q27146466 Q27146468 Q105178134 Q27146456);GNPS:(CCMSLIB00000855460);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NERNKRPBSOBEHC-UHFFFAOYSA-N) 313530486 273.258 949 15.814 731137050077611407 731118107329738274 12951 +1 1 0.273 0.273 -446.922 1.000 1.000 175.174 C29H39NO3 [M + H]+ C29H40NO3+ QUZNSWBEDCHESP InChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33) Heronamide C CCCC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 6.100 75295583;163325230;126456011;137699630;102169033;102193441;102257461;162854514;162854515;162854516;162854517;71580078;133562689;122396877;49794660;132559494;132837454 COCONUT:(CNP0117228);SUPERNATURAL:(SN0315943);MESH:(49794660 75295583 102257461 122396877 126456011 132559494 133562689 137699630);PUBCHEM:(75295583 163325230 126456011 137699630 102169033 102193441 102257461 162854514 162854515 162854516 162854517 71580078 133562689 122396877 49794660 132559494 132837454);LOTUS:(Q75067795 Q105228514);PUBMED:(null) 271581254 450.301 949 15.815 731137011229967510 731118107380069926 12952 +1 1 0.068 0.068 -565.737 1.000 1.000 69.889 C37H54N2O5 [M + H]+ C37H55N2O5+ VFFSCPLLHAZZTJ InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,34,38,40-42H,3-12,14,16-17,21,23-25H2,1-2H3 CCCCC1[C-](C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=C[C+](C=N4)C(CNCC(C)O)C5CCCC5)CO 6.700 163170560;163170562 COCONUT:(CNP0470706);PUBCHEM:(163170560 163170562) 2097154 607.411 949 15.815 731137037113017680 731118107417818666 12953 +1 1 0.365 0.365 -109.444 1.000 1.000 217.465 C21H35NO [M + H]+ C21H36NO+ OVIAKACTZLFBOR InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h7-8,12-13,15,18H,2-6,9-11,14,16-17,19-20H2,1H3 (2E,4E)-1-piperidin-1-ylhexadeca-2,4,9-trien-1-one CCCCCCC=CCCCC=CC=CC(=O)N1CCCCC1 6.400 155293300 NORMAN:(NS00097087);SUPERNATURAL:(SN0276190);PUBCHEM:(155293300) 1310722 318.280 949 15.815 731137058235532785 731118107463956014 12954 +1 8 -Infinity -Infinity -215.334 0.012 0.011 5.156 C17H26N8O6S [M + H]+ C17H27N8O6S+ VNSRKHRBWQLFPV InChI=1S/C17H26N8O6S/c1-6-7-8-18-13(26)12-10(2)23-25(3)11(12)9-32(28,29)24-15(27)19-14-20-16(30-4)22-17(21-14)31-5/h6-9H2,1-5H3,(H,18,26)(H2,19,20,21,22,24,27) N-butyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoylmethyl]-1,3-dimethylpyrazole-4-carboxamide CCCCNC(=O)C1=C(N(N=C1C)C)CS(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)OC 0.800 164187505 PUBCHEM:(164187505) 2 471.178 949 15.815 731137061137991167 731118107505899058 12955 +1 1 0.029 0.029 -610.281 1.000 1.000 128.447 C33H43NO3 [M + H]+ C33H44NO3+ LVFFTYVYAXMGPJ InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3 11'-amino-11'-(2-hydroxyethyl)-9',9'-dimethyl-8'-oxaspiro[cyclopentane-1,4'-hexacyclo[13.6.2.2⁷,¹⁰.1²,⁶.0⁷,¹².0¹⁶,²¹]hexacosane]-16',18',20',22'-tetraen-13'-yn-18'-ol CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C 6.100 162973229;162973230 COCONUT:(CNP0244876);SUPERNATURAL:(SN0216333);PUBCHEM:(162973229 162973230) 3145730 502.332 949 15.817 731137087130093155 731118107547842102 12956 +1 1 0.016 0.016 -424.421 1.000 0.910 40.297 C34H46O7 [M + Na]+ C34H46NaO7+ SXPHINZZVYORPV InChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3 3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-1-yl]ethyl}-5-oxo-2,5-dihydrofuran-2-yl 3-phenylprop-2-enoate CC1(CCCC2(C1CCC3(C2CCC(C3CC(C4=CC(=O)OC4OC(=O)C=CC5=CC=CC=C5)O)(CO)O)C)C)C 5.900 85228224;162888636;131753123;10674516 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0155363);HMDB:(HMDB0041367);TeroMol:(TKC046604 TKC168184);CHEBI:(176068);SUPERNATURAL:(SN0358035);FooDB:(FDB021292);PUBCHEM:(85228224 162888636 131753123 10674516);DSSTox:(DTXSID801099288);LOTUS:(Q105263260);PUBCHEMANNOTATIONDRUG:(null) 138306125866 589.315 949 15.817 731137063939786241 731118107703031366 12960 +1 1 0.030 0.030 -649.263 1.000 0.500 166.054 C34H49NO7 [M + H]+ C34H50NO7+ ZHXRKIOMRQJQIB InChI=1S/C34H49NO7/c1-42-34-18-24-11-14-32(40)28(13-10-23(7-4-16-37)29(24)20-33(34)41)31(39)8-2-5-22(6-3-15-36)26-17-25-9-12-27(38)19-30(25)35-21-26/h18,20,22-23,25-26,28,30-31,35-37,39,41H,2-9,11-12,14-17,19,21H2,1H3 3-{1,8-dihydroxy-8-[2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-6,7,8,11-tetrahydro-5H-benzo[9]annulen-8-yl]octan-4-yl}-decahydroquinolin-7-one COC1=C(C=C2C(C#CC(C(=O)CCC2=C1)C(CCCC(CCCO)C3CC4CCC(=O)CC4NC3)O)CCCO)O 3.300 162831409;162831410;162831411 COCONUT:(CNP0093806);SUPERNATURAL:(SN0470847);PUBCHEM:(162831409 162831410 162831411) 3145730 584.359 949 15.817 731137087927010926 731118107627533886 12958 +1 1 0.178 0.178 -195.768 1.000 1.000 176.182 C22H26O5 [M + H]+ C22H27O5+ BBSVRRFIUUMCCG InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 6-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine CC1C(C(OC1C2=CC3=C(C=C2)OCCO3)C4=CC(=C(C=C4)OC)OC)C 4.200 162941533;162941534 COCONUT:(CNP0211886);SUPERNATURAL:(SN0021260);PUBCHEM:(162941533 162941534);LOTUS:(Q104923034) 271581186 371.186 949 15.817 731137119325570860 731118107585590842 12957 +1 1 0.040 0.040 -576.663 0.991 0.841 118.974 C30H50N4O6 [M + Na]+ C30H50N4NaO6+ BQHVVVJXTSIIEW InChI=1S/C30H50N4O6/c1-28(2,3)40-27(39)33-23-26(38)34-17-18-20(30(18,6)7)21(34)25(37)32-19(22(35)24(31)36)15-13-11-9-8-10-12-14-16-29(23,4)5/h18-21,23H,8-17H2,1-7H3,(H2,31,36)(H,32,37)(H,33,39) tert-butyl N-[(14S,17S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate CC1(CCCCCCCCCC(NC(=O)C2C3C(C3(C)C)CN2C(=O)C1NC(=O)OC(C)(C)C)C(=O)C(=O)N)C 5.300 25190690;70335887;49771311;57846515 PUBCHEMANNOTATIONBIO;PUBCHEM:(25190690 70335887 49771311 57846515);PUBMED 16777282 585.363 949 15.817 731137138489345979 731118107665282626 12959 +1 1 0.042 0.042 -533.403 1.000 1.000 151.985 C36H53NO7 [M + H]+ C36H54NO7+ DPIUYTPGQBRNHI InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41) 18-hydroxy-9-methoxy-3,6,19,24-tetramethyl-20-(3-methylbut-1-en-1-yl)-7-methylidene-21,26-dioxa-16-azabicyclo[13.10.3]octacosa-3,5,15(28),24-tetraene-17,22,27-trione CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C 5.500 163097402;85220076;119080539;119080541;152772169;10651394;10746321 COCONUT:(CNP0418528);SUPERNATURAL:(SN0071875);PUBCHEM:(163097402 85220076 119080539 119080541 152772169 10651394 10746321);LOTUS:(Q104986524 Q104986526) 271581186 612.390 949 15.817 731137227668638244 731118107744974410 12961 +1 1 0.129 0.129 -449.547 1.000 0.912 108.414 C42H61NO8 [M + H]+ C42H62NO8+ JIHYYQCGWLPPSG InChI=1S/C42H61NO8/c1-24-8-9-34(44)37-40(22-27(4)28(5)23-43-37)14-12-32(36-20-26(3)38(46)48-36)29(6)33(40)19-25(2)35(45)21-31-11-15-41(49-31)16-17-42(51-41)39(7,47)13-10-30(18-24)50-42/h19-20,27-28,30-31,33-36,44-45,47H,1,8-18,21-23H2,2-7H3 CC1CC23CCC(=C(C2C=C(C(CC4CCC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCC(C3=NCC1C)O)(C)O)O)C)C)C7C=C(C(=O)O7)C 4.000 101341527;163110069 COCONUT:(CNP0430317);SUPERNATURAL:(SN0166274);PUBCHEM:(101341527 163110069) 3145730 708.448 949 15.817 731137052585805238 731118107782723150 12962 +1 1 0.031 0.031 -454.376 1.000 1.000 123.196 C30H41NO4 [M + H]+ C30H42NO4+ RJTFCLMYPOUXPA InChI=1S/C30H41NO4/c32-29(15-7-2-1-4-10-24-11-5-3-6-12-24)31-27(18-21-30(33)34)22-25-16-19-28(20-17-25)35-23-26-13-8-9-14-26/h3,5-6,11-12,16-17,19-20,26-27H,1-2,4,7-10,13-15,18,21-23H2,(H,31,32)(H,33,34) hnpsPLA2-IIa Inhibitor, 2k C1CCC(C1)COC2=CC=C(C=C2)CC(CCC(=O)O)NC(=O)CCCCCCC3=CC=CC=C3 7.100 57339614 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(57339614) 16777218 480.311 949 15.817 731137098324690580 731118107824666194 12963 +1 1 0.019 0.019 -504.178 1.000 0.990 24.289 C48H76N2O4 [M + H]+ C48H77N2O4+ QEMLWDKBLNTCOJ InChI=1S/C48H76N2O4/c1-31(2)47(51)53-25-23-33-20-22-45-42(27-33)40-16-6-8-18-44(40)49(45)37-13-9-11-35(29-37)36-12-10-14-38(30-36)50-43-17-7-5-15-39(43)41-21-19-34(28-46(41)50)24-26-54-48(52)32(3)4/h33-46H,1,3,5-30H2,2,4H3 2-[9-[3-[3-[2-[2-(2-Methylprop-2-enoyloxy)ethyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]ethyl 2-methylprop-2-enoate CC(=C)C(=O)OCCC1CCC2C(C1)C3CCCCC3N2C4CCCC(C4)C5CCCC(C5)N6C7CCCCC7C8C6CC(CC8)CCOC(=O)C(=C)C 12.100 140595729 PUBCHEM:(140595729) 2 745.588 949 15.817 731137053391111628 731118107862414934 12964 +1 1 0.019 0.019 -394.239 0.996 0.510 14.301 C48H76N2O4 [M + Na]+ C48H76N2NaO4+ KCEFDWYFYUKNJE InChI=1S/C48H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-37-45(51)49(47(41)53)39-43-35-31-32-36-44(43)40-50-46(52)38-42(48(50)54)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-38H,3-30,33-34,39-40H2,1-2H3 3-Hexadecyl-1-[[2-[(3-hexadecyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione CCCCCCCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCCCCCCC 16.800 57197871 PUBCHEM:(57197871) 2 767.570 949 15.818 731137229568657968 731118107900163674 12965 +1 1 0.084 0.084 -391.708 1.000 1.000 45.675 C25H39NO3 [M + Na]+ C25H39NNaO3+ QQZJCNSHAVQKIC InChI=1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29) Myxalamid B CC(C)C=C(C)C(C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O 5.500 163072413;5282085;10318886;78382067 COCONUT:(CNP0368358);TeroMol:(TKC199685 TKC199687 TKC199686);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(31873);SUPERNATURAL:(SN0312856);KEGG:(C12159);MESH:(5282085);PUBCHEM:(163072413 5282085 10318886 78382067);DSSTox:(DTXSID201101936);LOTUS:(Q27114701 Q105226161);PUBMED:(null) 137786032486 424.283 949 15.819 731137099490707108 731118107937912414 12966 +1 1 0.114 0.114 -564.069 1.000 1.000 106.756 C40H57NO8 [M + H]+ C40H58NO8+ UGUYKTSKJZQKQI InChI=1S/C40H57NO8/c1-22(23-6-3-4-7-23)24-8-9-27-30(43)10-14-36(21-42)31-11-15-35-12-5-13-37-26(20-41-2)16-25(33(35)28(37)18-32(44)49-37)19-38(35,46)40(31,48)34(45)29(17-24)39(27,36)47/h16,18,21-25,27,29-31,33-34,41,43,45-48H,3-15,17,19-20H2,1-2H3 16-(1-cyclopentylethyl)-12,19,20,21,31-pentahydroxy-29-[(methylamino)methyl]-27-oxo-28-oxaoctacyclo[21.5.2.1⁹,¹³.0¹,²⁵.0⁵,²¹.0⁵,²⁴.0⁸,²⁰.0¹⁸,³¹]hentriaconta-25,29-diene-9-carbaldehyde CC(C1CCCC1)C2CCC3C(CCC4(C3(C(C2)C(C5(C4CCC67C5(CC8C6C9=CC(=O)OC9(CCC7)C(=C8)CNC)O)O)O)O)C=O)O 2.300 162832487;162832488 COCONUT:(CNP0094686);SUPERNATURAL:(SN0370061);PUBCHEM:(162832487 162832488) 3145730 680.416 949 15.820 731137026899887347 731118107979855458 12967 +1 1 0.185 0.185 -264.053 1.000 1.000 52.313 C25H39NO3 [M + H]+ C25H40NO3+ QQZJCNSHAVQKIC InChI=1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29) Myxalamid B CC(C)C=C(C)C(C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O 5.500 163072413;5282085;10318886;78382067 COCONUT:(CNP0368358);TeroMol:(TKC199685 TKC199687 TKC199686);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(31873);SUPERNATURAL:(SN0312856);KEGG:(C12159);MESH:(5282085);PUBCHEM:(163072413 5282085 10318886 78382067);DSSTox:(DTXSID201101936);LOTUS:(Q27114701 Q105226161);PUBMED:(null) 137786032486 402.301 949 15.821 731137016703534289 731118108067935850 12969 +1 1 0.451 0.451 -89.485 1.000 1.000 234.125 C23H39NO [M + H]+ C23H40NO+ YLFLZSQBPHMIBS InChI=1S/C23H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)24-22-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3,(H,24,25) N-propylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC 6.900 5283394;5362677;89973394;534483;149250927 CHEBI:(191251);LIPIDMAPS:(LMFA08020009);PUBCHEM:(5283394 5362677 89973394 534483 149250927);PUBMED:(null) 2147483746 346.311 949 15.822 731137018012157141 731118108114073198 12970 +1 1 0.058 0.058 -368.431 1.000 1.000 50.170 C22H38N6O4 [M + H]+ C22H39N6O4+ NHKODMKPZBXGEI InChI=1S/C22H38N6O4/c1-16-11-28(17(2)14-29)21(30)9-6-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)23-18-7-4-5-8-18/h12,16-18,20,29H,4-11,13-15H2,1-3H3,(H,23,31) 3-cyclopentyl-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea CC1CN(C(=O)CCCN2C=C(COC1CN(C)C(=O)NC3CCCC3)N=N2)C(C)CO 0.100 44505413;44505794;44505795;44505799;44506011;44506013;44498140 CHEBI:(96799 113326 96993 97043 96853);PUBCHEM:(44505413 44505794 44505795 44505799 44506011 44506013 44498140) 34 451.304 949 15.823 731137026593703144 731118108189570674 12971 +1 1 0.024 0.024 -562.703 1.000 1.000 99.457 C29H37NO3 [M + H]+ C29H38NO3+ VRSMJNVXOITYPE InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31) ethyl 4-[[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C 7.117 124519039;6438483;98107919;98107920;98107921;98107922;124157;121514085;72950958 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(6438483);MESH:(6438483);PUBCHEM:(124519039 6438483 98107919 98107920 98107921 98107922 124157 121514085 72950958);DSSTox:(DTXSID301318689);PUBMED:(null) 137510256710 448.284 950 15.827 731137044213974389 731118108265068150 12973 +1 1 -Infinity -Infinity -603.670 1.000 0.974 71.463 C47H76N2O4 [M + H]+ C47H77N2O4+ IBSCFIMKKQGWPM InChI=1S/C47H76N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(53)49(5)33-32-48-43(52)27-24-36(2)39-25-26-40-45-41(29-31-47(39,40)4)46(3)30-28-38(50)34-37(46)35-42(45)51/h7-8,10-11,13-14,16-17,19-20,36-42,45,50-51H,6,9,12,15,18,21-35H2,1-5H3,(H,48,52) N-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]-N-methylicosa-5,8,11,14,17-pentaenamide CCC=CCC=CCC=CCC=CCC=CCCCC(=O)N(C)CCNC(=O)CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C 10.000 118240986;124022220;123630578 PUBCHEM:(118240986 124022220 123630578) 2 733.588 950 15.829 731137231611284027 731118108307011194 12975 +1 1 -Infinity -Infinity -278.868 1.000 1.000 97.600 C19H38FNO2 [M + Na]+ C19H38FNNaO2+ VXTXXBQOSJKFHI InChI=1S/C19H38FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)15-19(21,16-22)17-23/h14,22-23H,2-13,15-17,21H2,1H3 2-amino-2-[(Z)-2-fluorohexadec-2-enyl]propane-1,3-diol CCCCCCCCCCCCCC=C(CC(CO)(CO)N)F 5.400 89415258;89415259;123831595 PUBCHEM:(89415258 89415259 123831595) 2 354.277 950 15.829 731137027998795017 731118108344759934 12976 +1 1 0.713 0.813 -92.938 1.000 1.000 173.035 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 950 15.829 731137028938319119 731118108386702978 12977 +1 1 0.052 0.052 -621.519 1.000 1.000 111.681 C37H59NO6 [M + Na]+ C37H59NNaO6+ CQUVIJBVSNICJF InChI=1S/C37H59NO6/c1-44-36(37(43)38-30-29-32-25-27-35(42)28-26-32)24-18-10-6-5-9-15-21-34(41)23-17-12-11-16-22-33(40)20-14-8-4-2-3-7-13-19-31-39/h4,6,8,10,25-28,36,39,42H,2-3,5,7,9,11-24,29-31H2,1H3,(H,38,43) COC(CCC=CCCCCC(=O)CCCCCCC(=O)CCC=CCCCCCCO)C(=O)NCCC1=CC=C(C=C1)O 6.900 155563713;163107969 COCONUT:(CNP0428052);LIPIDMAPS:(LMFA08020395);SUPERNATURAL:(SN0053139);PUBCHEM:(155563713 163107969);PUBMED 2150629442 636.424 950 15.835 731137080079468068 731118108466394762 12979 +1 1 0.038 0.038 -272.546 0.999 0.047 8.778 C25H32O8 [M + K]+ C25H32KO8+ HOKPFFGRILZRLX InChI=1S/C25H32O8/c1-10(2)16(26)14-18(28)12(20(30)24(5,6)22(14)32)9-13-19(29)15(17(27)11(3)4)23(33)25(7,8)21(13)31/h10-11,28-31H,9H2,1-8H3 Japonicin A CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O 3.500 356268 COCONUT:(CNP0353497);SUPERNATURAL:(SN0131144 SN0212752);MESH:(356268);PUBCHEM:(356268);LOTUS:(Q105155718 Q105031341);PUBMED:(null) 271581254 499.174 950 15.836 731137031031276840 731118108508337806 12980 +1 1 0.357 0.357 -236.139 0.974 0.251 66.464 C36H44O13 [M + H]+ C36H45O13+ CQEZJOHJWKCMJF InChI=1S/C36H44O13/c1-10-17(2)29(40)49-32-33(5,6)22(15-23(39)44-9)35(8)21-11-13-34(7)25(24(21)28(47-19(4)38)36(32,43)31(35)42)26(46-18(3)37)30(41)48-27(34)20-12-14-45-16-20/h10,12,14,16,21-22,26-28,32,43H,11,13,15H2,1-9H3 Trichinenlide L CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C(C4=C3C(C1(C2=O)O)OC(=O)C)OC(=O)C)C5=COC=C5)C)C)CC(=O)OC)(C)C 2.700 162853808;162853809;72700788 COCONUT:(CNP0116462);TeroMol:(TKC054514 TKC162632);SUPERNATURAL:(SN0052649);PUBCHEM:(162853808 162853809 72700788) 11534338 685.287 950 15.839 731137506568885171 731118108629972630 12982 +1 1 0.319 0.319 -283.798 1.000 1.000 19.705 C42H80NO8P [M + H]+ C42H81NO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 758.570 951 15.843 731137031291323692 731118108722247326 12985 +1 1 0.241 0.241 -79.272 1.000 0.984 57.849 C9H15NO6 [M + H]+ C9H16NO6+ IWTIBPIVCKUAHK InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16) 3-[Bis(2-carboxylatoethyl)amino]propanoate C(CN(CCC(=O)O)CCC(=O)O)C(=O)O -3.500 149151926;98537 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(98537);PUBCHEM:(149151926 98537);DSSTox:(DTXSID70231248);PUBMED:(null) 137510256706 234.098 951 15.845 731137034906813754 731118108776773282 12986 +1 1 0.067 0.067 -320.945 1.000 0.590 32.360 C35H48O8 [M + Na]+ C35H48NaO8+ REVXXXFTKGOVOZ InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3 Aquimavitalin CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C 5.000 132517414 MESH:(132517414);PUBCHEM:(132517414);PUBMED:(null) 70 619.325 951 15.846 731137051822441894 731118108822910630 12987 +1 1 0.583 0.583 -193.300 1.000 1.000 38.361 C18H35NO [M + H]+ C18H36NO+ MXDYUONTWJFUOK InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-12-15-18(20)19-16-13-10-11-14-17-19/h2-17H2,1H3 Hexahydro-1-lauroyl-1H-azepine CCCCCCCCCCCC(=O)N1CCCCCC1 6.100 96224 BloodExposome:(96224);MESH:(96224);PUBCHEM:(96224);DSSTox:(DTXSID80171681);PUBMED:(null) 137443147846 282.280 951 15.848 731137047951099264 731118108864853674 12988 +1 4 0.011 0.026 -354.308 0.034 0.352 26.378 C36H34N8O7S [M + K]+ C36H34KN8O7S+ OKOCUMRZVFBDEG InChI=1S/C36H34N8O7S/c1-49-28-13-7-24(8-14-28)21-42(22-25-9-15-29(50-2)16-10-25)52(47,48)33-6-4-5-31(27-19-32(44(45)46)35(37)38-20-27)34(33)36-39-41-43(40-36)23-26-11-17-30(51-3)18-12-26/h4-20H,21-23H2,1-3H3,(H2,37,38) 3-(6-amino-5-nitropyridin-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide COC1=CC=C(C=C1)CN2N=C(N=N2)C3=C(C=CC=C3S(=O)(=O)N(CC4=CC=C(C=C4)OC)CC5=CC=C(C=C5)OC)C6=CC(=C(N=C6)N)[N+](=O)[O-] 6.000 118256749 PUBCHEM:(118256749) 2 761.189 951 15.848 731137073859315218 731118108906796718 12989 +1 1 -Infinity -Infinity -291.964 1.000 1.000 31.906 C40H84NO8P [M + Na]+ C40H84NNaO8P+ SCIBXHDOUMXGKI InChI=1S/C40H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-40,42-43H,6-37H2,1-5H3/p+1 2-[[(2R)-2,3-bis(1-hydroxyhexadecoxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium CCCCCCCCCCCCCCCC(O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(CCCCCCCCCCCCCCC)O 13.300 156139083 PUBCHEM:(156139083) 2 760.580 951 15.849 731137053298836932 731118108990682806 12991 +1 1 0.041 0.041 -140.907 1.000 1.000 83.837 C10H25NO3Si [M + H]+ C10H26NO3Si+ DTPZJXALAREFEY InChI=1S/C10H25NO3Si/c1-5-12-15(13-6-2,14-7-3)10-8-9-11-4/h11H,5-10H2,1-4H3 1-Propanamine, N-methyl-3-(triethoxysilyl)- CCO[Si](CCCNC)(OCC)OCC 2.362 80142 NORMAN:(NS00044931);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(80142);DSSTox:(DTXSID0064090) 137506324482 236.168 951 15.851 731137080926717488 731118109078763198 12993 +1 1 0.419 0.419 -331.616 1.000 1.000 20.344 C44H82NO8P [M + H]+ C44H83NO8P+ HZHAEVXGLQPJBM InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/p+1 (2-Octadeca-4,7-dienoyloxy-3-octadec-4-enoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC 13.500 134737138;134737139;132993331;132993332 PUBCHEM:(134737138 134737139 132993331 132993332) 2 784.585 951 15.852 731137098270164626 731118109120706242 12994 +1 1 0.717 0.839 -57.989 1.000 0.500 168.345 C20H35NO [M + H]+ C20H36NO+ QJFBVQUFPMOHQK InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4,10-trienamide CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 6.700 91697623;71665601;78144599 COCONUT:(CNP0203398);SUPERNATURAL:(SN0306930);PUBCHEM:(91697623 71665601 78144599);PUBMED:(null) 3145794 306.280 951 15.853 731137099142579871 731118109162649286 12995 +1 1 0.482 0.482 -321.035 0.994 0.718 24.474 C34H40O9 [M + K]+ C34H40KO9+ HPXYRFJVBIOJKL InChI=1S/C34H40O9/c1-18(2)10-11-21-24(35)20-13-14-29(5,6)40-25(20)26(36)34(21)41-27(37)22-16-31(39-9)17-23-30(7,8)42-32(28(31)38,15-12-19(3)4)33(22,23)43-34/h10,12-14,16,21,23H,11,15,17H2,1-9H3 (1S,2S,4S,6'R,9R,11S)-9-methoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-6H-chromene]-5',6,8',10-tetrone CC(=CCC1C(=O)C2=C(C(=O)C13OC(=O)C4=CC5(CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C)OC)OC(C=C2)(C)C)C 4.400 101759820;73355967;11353822 MESH:(73355967 101759820);PUBCHEM:(101759820 73355967 11353822);PUBMED:(null) 70 631.232 951 15.853 731137105807329002 731118109204592330 12996 +1 1 0.064 0.064 -362.425 1.000 1.000 139.914 C30H48N2O3 [M + H]+ C30H49N2O3+ AWUQVZWPKFFNNP InChI=1S/C30H48N2O3/c1-7-27(24-13-16-26(17-14-24)34-21-19-31(9-3)10-4)28(8-2)25-15-18-30(29(33)23-25)35-22-20-32(11-5)12-6/h13-18,23,27-28,33H,7-12,19-22H2,1-6H3 2-[2-(diethylamino)ethoxy]-5-(4-{4-[2-(diethylamino)ethoxy]phenyl}hexan-3-yl)phenol CCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC(=C(C=C2)OCCN(CC)CC)O 7.000 163032467;163032468 COCONUT:(CNP0311420);SUPERNATURAL:(SN0017481);PUBCHEM:(163032467 163032468) 3145730 485.374 951 15.853 731137144118102017 731118109242341070 12997 +1 1 0.044 0.044 -429.906 1.000 1.000 43.602 C36H38O9 [M + Na]+ C36H38NaO9+ BRZYASQVHGGCBU InChI=1S/C36H38O9/c1-20(2)34-17-22(4)35-26(32(34)43-36(44-34,45-35)25-9-7-6-8-10-25)14-24(18-33(40)29(35)13-21(3)31(33)39)19-42-30(38)16-23-11-12-27(37)28(15-23)41-5/h6-15,22,26,29,32,37,40H,1,16-19H2,2-5H3 [(2R,6R,10S,15S,17R)-6-hydroxy-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C 4.000 101990934;44331063 TeroMol:(TKC070371 TKC101083);PUBCHEM:(101990934 44331063);PUBMED:(null) 8388674 637.240 951 15.854 731137082164037186 731118109288478418 12998 +1 1 0.053 0.053 -697.067 0.793 0.814 22.879 C32H39N3O8 [M + Na]+ C32H39N3NaO8+ KHRZYMIELPGZNK InChI=1S/C32H39N3O8/c1-5-34-15-43-23-13-21(41-9-8-33-2)17-6-7-18-26-20(35-32(38)29(23)28(17)26)12-22-27(18)30(36)19(14-42-22)16-10-24(39-3)31(37)25(11-16)40-4/h10-13,19,30,32-38H,5-9,14-15H2,1-4H3 13-[(ethylamino)methoxy]-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,7,9(19),12,14,16(20)-hexaene-3,11-diol CCNCOC1=C2C(NC3=CC4=C(C(C(CO4)C5=CC(=C(C(=C5)OC)O)OC)O)C6=C3C2=C(CC6)C(=C1)OCCNC)O 2.600 163098762;163098763 COCONUT:(CNP0419769);SUPERNATURAL:(SN0185926);PUBCHEM:(163098762 163098763) 3145730 616.262 951 15.855 731137051436565918 731118109330421462 12999 +1 1 0.117 0.117 -322.416 0.994 0.791 31.407 C34H40O9 [M + Na]+ C34H40NaO9+ CZSCLLXJWRBYHJ InChI=1S/C34H40O9/c1-8-18(2)29(38)42-28-20(4)15-32-21(5)16-33(43-22(6)35)25(24(27(32)37)14-19(3)26(36)34(28,32)40)31(33,7)17-41-30(39)23-12-10-9-11-13-23/h8-15,21,24-26,28,36,40H,16-17H2,1-7H3 [12-(acetyloxy)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-[(2-methylbut-2-enoyl)oxy]-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(CC3C)OC(=O)C)(C)COC(=O)C5=CC=CC=C5)C)O)O)C 3.000 102316411;162910117;162910118 COCONUT:(CNP0178874);TeroMol:(TKC171681);SUPERNATURAL:(SN0059968);PUBCHEM:(102316411 162910117 162910118) 11534338 615.258 951 15.855 731137074467489308 731118109380753114 13000 +1 1 0.087 0.274 -213.774 1.000 1.000 215.510 C21H37NO [M + H]+ C21H38NO+ BFGAOVWMEHPBAM InChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20(2)23-21/h7-8,10-11,20H,3-6,9,12-19H2,1-2H3 2-(8,11-Heptadecadienyl)-5-methyl-2-oxazoline CCCCCC=CCC=CCCCCCCCC1=NCC(O1)C 7.000 5385583;101157 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5385583 101157) 67108866 320.295 951 15.855 731137052195734961 731118109435279070 13001 +1 1 0.477 0.477 -251.835 1.000 1.000 130.640 C39H74NO8P [M + H]+ C39H75NO8P+ FTCITDHJQWUTEF InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(41)45-31-37(32-47-49(43,44)46-28-27-40)48-39(42)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37H,3-32,40H2,1-2H3,(H,43,44) 1,2-di-(9R, 10S-methylene-hexadecanoyl)-sn-glycero-3-phosphoethanolamine CCCCCCC1CC1CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC2CC2CCCCCC 9.800 102515053;102515054;131841376 MiMeDB:(MMDBc0030438);METACYC:(CPD0-2216);LIPIDMAPS:(LMGP02011269);PUBCHEM:(102515053 102515054 131841376) 3221227522 716.523 951 15.856 731137053080733122 731118109481416418 13002 +1 1 0.993 0.993 -146.446 1.000 1.000 153.959 C27H39NO3 [M + H]+ C27H40NO3+ KXZKYCRWMZGOMF InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29) Brachystamide D CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 8.400 5315491;6324843;78384608 COCONUT:(CNP0158107);SUPERNATURAL:(SN0198464);PUBCHEM:(5315491 6324843 78384608);LOTUS:(Q105147609 Q105147610) 271581186 426.301 951 15.856 731137056125797855 731118109527553766 13003 +1 3 0.376 0.376 -261.882 0.015 0.016 11.579 C29H52N8O4 [M + K]+ C29H52KN8O4+ SZVFHEPCXPWSLU InChI=1S/C29H52N8O4/c1-5-41-23-19-36(17-21-39-3)28(30)31-26-25(24(2)34-12-8-6-9-13-34)32-29(37(16-20-38)18-22-40-4)33-27(26)35-14-10-7-11-15-35/h38H,2,5-23H2,1,3-4H3,(H2,30,31) 1-(2-Ethoxyethyl)-2-[2-[2-hydroxyethyl(2-methoxyethyl)amino]-4-piperidin-1-yl-6-(1-piperidin-1-ylethenyl)pyrimidin-5-yl]-1-(2-methoxyethyl)guanidine CCOCCN(CCOC)C(=NC1=C(N=C(N=C1N2CCCCC2)N(CCO)CCOC)C(=C)N3CCCCC3)N 1.800 68197715 PUBCHEM:(68197715) 2 615.373 951 15.857 731137081404868154 731118109695325942 13007 +1 1 0.063 0.063 -352.765 1.000 1.000 190.271 C34H44O7 [M + H]+ C34H45O7+ CQRFHOWCNZAKAM InChI=1S/C34H44O7/c1-20-27(39-22(3)35)18-25-19-34(8)21(2)26(41-28(37)15-14-24-12-10-9-11-13-24)16-17-33(34,7)31(38)30(40-23(4)36)29(20)32(25,5)6/h9-15,25-27,30-31,38H,2,16-19H2,1,3-8H3 10,13-bis(acetyloxy)-9-hydroxy-3,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl 3-phenylprop-2-enoate CC1=C2C(C(C3(CCC(C(=C)C3(CC(C2(C)C)CC1OC(=O)C)C)OC(=O)C=CC4=CC=CC=C4)C)O)OC(=O)C 5.200 162836207;162836208 COCONUT:(CNP0097711);TeroMol:(TKC159765);SUPERNATURAL:(SN0053020);PUBCHEM:(162836207 162836208) 11534338 565.317 951 15.857 731137084835808845 731118109573691114 13004 +1 1 0.103 0.103 -278.709 1.000 0.733 132.458 C35H48O8 [M + H]+ C35H49O8+ REVXXXFTKGOVOZ InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3 Aquimavitalin CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C 5.000 132517414 MESH:(132517414);PUBCHEM:(132517414);PUBMED:(null) 70 597.343 951 15.857 731137121615660873 731118109611439854 13005 +1 1 0.307 0.307 -231.721 1.000 0.999 186.917 C35H51NO8 [M + H]+ C35H52NO8+ PFRGIWGRPZTFMZ InChI=1S/C35H51NO8/c1-20(2)23(5)31-24(6)29(36-40-7)18-34(44-31)17-27-16-26(43-34)14-13-21(3)11-9-8-10-12-25-19-41-32-30(37)22(4)15-28(33(38)42-27)35(25,32)39/h8,10,12-13,15,24,26-28,30-33,37-39H,9,11,14,16-19H2,1-7H3 (4S,4'Z,5'S,6R,6'S,8R,10E,14E,16E,20R,21R,24S)-4'-methoxyimino-5',11,22-trimethyl-6'-(3-methylbut-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21,24-triol CC1C(OC2(CC3CC(O2)CC=C(CCC=CC=C4COC5C4(C(C=C(C5O)C)C(O3)O)O)C)CC1=NOC)C(=C(C)C)C 3.400 163864716 PUBCHEM:(163864716) 2 614.369 951 15.857 731137181703260340 731118109653382898 13006 +1 4 0.463 0.463 -204.467 0.010 0.009 73.704 C34H37N5O5 [M + H]+ C34H38N5O5+ YITBCVONYASKGX InChI=1S/C34H37N5O5/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(41)42)32(38-25)22(11-29(35)40)33-31(34(43)44)18(6)26(39-33)14-28-20(8-2)16(4)24(37-28)13-27(19)36-23/h7,12-14,17,21,36-37H,1,8-11H2,2-6H3,(H2,35,40)(H,41,42)(H,43,44) 20-(2-Amino-2-oxoethyl)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)N)CCC(=O)O)C)C)C=C)C 4.000 154658451 PUBCHEM:(154658451) 2 596.285 951 15.857 731137233188342345 731118109741463290 13008 +1 1 0.035 0.035 -669.051 0.708 0.830 39.541 C32H39N3O8 [M + H]+ C32H40N3O8+ UOYVQDADFDNDIO InChI=1S/C32H39N3O8/c1-4-32(40)15-12-25-23-9-8-20-17-21(10-13-30(20,2)24(23)11-14-31(25,32)3)34-43-18-26(36)33-27(29(38)39)28(37)19-6-5-7-22(16-19)35(41)42/h1,5-7,16-17,23-25,27-28,37,40H,8-15,18H2,2-3H3,(H,33,36)(H,38,39) 2-[[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid CC12CCC(=NOCC(=O)NC(C(C3=CC(=CC=C3)[N+](=O)[O-])O)C(=O)O)C=C1CCC4C2CCC5(C4CCC5(C#C)O)C 3.500 154804178;124905903;124905905;124905906;124905908;75365290;16397359;124488451;124488452;125037205;125037206;99569151;99569152;99569153;99569154;99570500;99570501;3667989 SUPERNATURAL:(SN0376249);PUBCHEM:(154804178 124905903 124905905 124905906 124905908 75365290 16397359 124488451 124488452 125037205 125037206 99569151 99569152 99569153 99569154 99570500 99570501 3667989) 1048578 594.280 951 15.857 731137086626776664 731118109779212030 13009 +1 2 0.020 0.020 -369.977 0.042 0.000 58.602 C32H43NO7 [M + K]+ C32H43KNO7+ HSKNKFXYQASDOK InChI=1S/C32H43NO7/c1-4-5-16-38-17-6-9-30(34)23-11-13-25-26-14-12-24(31(35)10-7-18-39-19-8-15-37-3)21-28(26)29(27(25)20-23)22-40-32(36)33-2/h11-14,20-21,29H,4-10,15-19,22H2,1-3H3,(H,33,36) [2-(4-butoxybutanoyl)-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl N-methylcarbamate CCCCOCCCC(=O)C1=CC2=C(C=C1)C3=C(C2COC(=O)NC)C=C(C=C3)C(=O)CCCOCCCOC 4.200 157873300 PUBCHEM:(157873300) 2 592.269 951 15.857 731137099683645101 731118109825349378 13010 +1 1 0.319 0.319 -252.757 1.000 0.052 81.962 C34H38O9 [M + H]+ C34H39O9+ WWAWLSLSRWWVCM InChI=1S/C34H38O9/c1-8-17(2)28(39)34-16-32(5)22(14-23(36)40-7)33(34,6)20-9-11-31(4)21(13-24(37)43-29(31)19-10-12-41-15-19)25(20)27(38)26(34)30(32)42-18(3)35/h8,10,12-13,15,22,26,29-30H,9,11,14,16H2,1-7H3 Thaixylomolin N CC=C(C)C(=O)C12CC3(C(C1(C4=C(C5=CC(=O)OC(C5(CC4)C)C6=COC=C6)C(=O)C2C3OC(=O)C)C)CC(=O)OC)C 3.000 132553988 TeroMol:(TKC063380);PUBCHEM:(132553988) 8388610 591.261 951 15.858 731137183070603484 731118109871486726 13011 +1 4 0.034 0.034 -719.173 0.035 0.057 27.474 C30H43FN4O5 [M + K]+ C30H43FKN4O5+ DYIGNVBEUCFAEB InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38) 1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea CC1CCCCOC(C(CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(C)CO)C)CN(C)C 3.800 44483945;44488178;44489310;44489840;44490369;44490426;44490852;44490855;44490944;44490951;44491499;44491510;44492072;44492115 CHEBI:(106848 104671 123920 124035 110985 124027 106949 111023 123853 106778 111138 117754 104660 123767);PUBCHEM:(44483945 44488178 44489310 44489840 44490369 44490426 44490852 44490855 44490944 44490951 44491499 44491510 44492072 44492115) 34 597.287 951 15.858 731137237747550823 731118109930206986 13012 +1 1 0.353 0.353 -304.581 1.000 0.996 160.592 C37H55NO8 [M + H]+ C37H56NO8+ OLAXMUYJTCNGPO InChI=1S/C37H55NO8/c1-21(2)14-25(6)34(43-8)26(7)32(38-42)19-30-18-29-17-28(45-30)13-12-23(4)15-22(3)10-9-11-27-20-44-35-33(39)24(5)16-31(36(40)46-29)37(27,35)41/h9-12,14,16,21-22,26,28-31,33-35,39,41-42H,13,15,17-20H2,1-8H3 (1R,4S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-6-[(E,2E,3S,4S)-2-hydroxyimino-4-methoxy-3,5,7-trimethyloct-5-enyl]-11,13,22-trimethyl-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraen-2-one CC1CC(=CCC2CC(CC(O2)CC(=NO)C(C)C(C(=CC(C)C)C)OC)OC(=O)C3C=C(C(C4C3(C(=CC=C1)CO4)O)O)C)C 4.200 142845153 PUBCHEM:(142845153) 2 642.401 951 15.858 731137121108150078 731118109972150030 13013 +1 1 0.189 0.189 -311.018 1.000 0.726 57.795 C34H40O9 [M + H]+ C34H41O9+ HPXYRFJVBIOJKL InChI=1S/C34H40O9/c1-18(2)10-11-21-24(35)20-13-14-29(5,6)40-25(20)26(36)34(21)41-27(37)22-16-31(39-9)17-23-30(7,8)42-32(28(31)38,15-12-19(3)4)33(22,23)43-34/h10,12-14,16,21,23H,11,15,17H2,1-9H3 (1S,2S,4S,6'R,9R,11S)-9-methoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-6H-chromene]-5',6,8',10-tetrone CC(=CCC1C(=O)C2=C(C(=O)C13OC(=O)C4=CC5(CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C)OC)OC(C=C2)(C)C)C 4.400 101759820;73355967;11353822 MESH:(73355967 101759820);PUBCHEM:(101759820 73355967 11353822);PUBMED:(null) 70 593.277 951 15.858 731137106595858165 731118110030870290 13014 +1 1 0.472 0.472 -137.808 1.000 1.000 136.876 C22H41NO2 [M + H]+ C22H42NO2+ MWQCBVWCBTUPDQ InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25) N-(2-hydroxyethyl)icosa-11,14-dienamide CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO 6.700 5283444;49824003 CHEBI:(73733);LIPIDMAPS:(LMFA08040002);SUPERNATURAL:(SN0237370);PUBCHEM:(5283444 49824003);LOTUS:(Q27144074);PUBMED:(null) 2416967778 352.321 952 15.859 731137107107563264 731118110077007638 13015 +1 1 0.040 0.040 -371.020 1.000 0.999 25.513 C36H32O8 [M + H]+ C36H33O8+ IQGIDDQTBYSBFW InChI=1S/C36H32O8/c1-20-28(40-21(2)37)17-30-32(34(20)41-22(3)38)26-19-36(43-30,24-13-9-6-10-14-24)44-31-18-29(39-4)25-15-16-27(42-35(25)33(26)31)23-11-7-5-8-12-23/h5-14,17-18,26-27H,15-16,19H2,1-4H3 19-(acetyloxy)-9-methoxy-18-methyl-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-17-yl acetate CC1=C(C=C2C(=C1OC(=O)C)C3CC(O2)(OC4=CC(=C5CCC(OC5=C34)C6=CC=CC=C6)OC)C7=CC=CC=C7)OC(=O)C 6.700 162788265;73108001;11801599 COCONUT:(CNP0000068);SUPERNATURAL:(SN0152377);PUBCHEM:(162788265 73108001 11801599) 3145730 593.220 952 15.859 731137134601226152 731118110118950682 13016 +1 1 0.042 0.042 -289.800 0.906 0.927 65.451 C36H38N2O6 [M + H]+ C36H39N2O6+ WTIAVCWOAAEQRW InChI=1S/C36H38N2O6/c1-19(2)15-17-27-29(23-11-7-9-13-25(23)37-27)31-33(41)36(44-22(6)40)32(34(42)35(31)43-21(5)39)30-24-12-8-10-14-26(24)38-28(30)18-16-20(3)4/h7-14,19-20,37-38H,15-18H2,1-6H3 [4-acetyloxy-2,5-bis[2-(3-methylbutyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate CC(C)CCC1=C(C2=CC=CC=C2N1)C3=C(C(=O)C(=C(C3=O)OC(=O)C)C4=C(NC5=CC=CC=C54)CCC(C)C)OC(=O)C 7.400 9808688 PUBCHEM:(9808688) 2 595.282 952 15.861 731137101474612927 731118110198642466 13018 +1 3 0.234 0.234 -203.478 0.053 0.056 5.658 C27H50N4O3 [M + Na]+ C27H50N4NaO3+ ABJDFUGZVOTDAM InChI=1S/C27H50N4O3/c28-27(34)31(23-19-15-11-7-3-1-5-9-13-17-21-29-25-32)24-20-16-12-8-4-2-6-10-14-18-22-30-26-33/h1-24H2,(H2,28,34) 1,1-Bis(12-isocyanatododecyl)urea C(CCCCCCN(CCCCCCCCCCCCN=C=O)C(=O)N)CCCCCN=C=O 10.000 154382768 PUBCHEM:(154382768) 2 501.376 952 15.862 731137102032455382 731118110236391206 13019 +1 1 0.025 0.025 -375.318 1.000 0.001 85.437 C35H40O11 [M + H]+ C35H41O11+ JDNYCIQWGHMSPJ InChI=1S/C35H40O11/c1-6-13(2)26(37)44-12-33(42)20-7-17(20)30(4)21(33)9-16-15(11-36)28(39)45-34(16)22(30)10-32(41)19-8-18(19)31(5)25(32)24(34)23-14(3)27(38)46-35(23,43)29(31)40/h6,17-22,29,36,40-43H,7-12H2,1-5H3 Henriol B CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C9=C(C(=O)OC9(C8O)O)C)C)O)CO)C)O -0.500 163194149;137796295;133561978;24763323;158885275 COCONUT:(CNP0164807);TeroMol:(TKC045135 TKC067500 TKC067499);SUPERNATURAL:(SN0162577);MESH:(24763323 133561978 137796295);PUBCHEM:(163194149 137796295 133561978 24763323 158885275);LOTUS:(Q105125621 Q105125622);PUBMED:(null);KNAPSACK:(JDNYCIQWGHMSPJ-UHFFFAOYSA-N) 279969878 637.266 952 15.862 731137141127563221 731118110282528554 13020 +1 1 0.493 0.493 -220.520 1.000 1.000 111.572 C34H40O10 [M + H]+ C34H41O10+ BZIKSYZEVBOPDD InChI=1S/C34H40O10/c1-13-23-15-7-9-19-27(35)20-10-8-16-22(12-18(29(37)42-6)26-24(16)14(2)44-31(26)39)34(20,4)32(40)33(19,3)21(15)11-17(28(36)41-5)25(23)30(38)43-13/h7-8,13-14,17-26H,9-12H2,1-6H3 (2S)-13bbeta,14aalpha-Dimethyl-7,14-dioxo-3alpha,4alpha-[(3S)-1-oxo-2-oxabutane-1,3-diyl]-11beta,10beta-[(3S)-1-oxo-2-oxabutane-1,3-diyl]-1,2,3,4,6,6aalpha,7,7abeta,8,10,11,12,13,13abeta,13b,14,14a,14balpha-octadecahydrodibenzo[a,j]anthracene-2alpha,12beta-dicarboxylic acid dimethyl ester CC1C2C(C(CC3C2=CCC4C3(C(=O)C5(C(C4=O)CC=C6C5CC(C7C6C(OC7=O)C)C(=O)OC)C)C)C(=O)OC)C(=O)O1 1.400 102158869 PUBCHEM:(102158869) 2 609.271 952 15.864 731137224208337433 731118110324471598 13021 +1 1 0.067 0.067 -310.662 1.000 0.990 122.593 C34H40O11 [M + H]+ C34H41O11+ XZOHMHNHQXYDIQ InChI=1S/C34H40O11/c1-18-23(37)16-22-27(42-19(2)35)29-33(6,30(43-20(3)36)28(45-31(39)40)26(18)32(22,4)5)15-14-24(34(29)17-41-34)44-25(38)13-12-21-10-8-7-9-11-21/h7-13,22,24,27-30H,14-17H2,1-6H3,(H,39,40) CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1=O)OC(=O)C)CO4)OC(=O)C=CC5=CC=CC=C5)C)OC(=O)C)OC(=O)O 4.000 163177855;163177856;163177857;163177858;78146445 COCONUT:(CNP0475305);SUPERNATURAL:(SN0444300);PUBCHEM:(163177855 163177856 163177857 163177858 78146445) 3145730 625.266 952 15.864 731137162765977670 731118110362220338 13022 +1 2 0.022 0.022 -314.651 0.184 0.224 79.280 C34H38O11 [M + H]+ C34H39O11+ NOINMLWUCQNRLT InChI=1S/C34H38O11/c1-19(35)41-28-27(44-31(39)22-14-10-7-11-15-22)26-24(43-25(37)17-16-21-12-8-6-9-13-21)18-23-30(42-20(2)36)34(26,45-32(23,3)4)33(5,40)29(28)38/h6-17,23-24,26-30,38,40H,18H2,1-5H3 2,6-Diacetoxy-1-benzoyloxy-9-cinnamoyloxy-3,4-dihydroxydihydro-alpha-agarofuran CC(=O)OC1C(C2C(CC3C(C2(C(C1O)(C)O)OC3(C)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C5=CC=CC=C5 3.300 102157852 TeroMol:(TKC071243);PUBCHEM:(102157852) 8388610 623.250 952 15.865 731137286850268273 731118110404163382 13023 +1 2 0.346 0.346 -476.379 0.108 0.003 20.159 C44H76N8O3 [M + H]+ C44H77N8O3+ NSKGLDKPBQVCBG InChI=1S/C44H76N8O3/c1-8-12-25-49(35-29-34(11-4)52(43(5,6)30-35)55-38-22-18-15-19-23-38)41-46-40(45-24-27-53)47-42(48-41)50(26-13-9-2)36-28-33(10-3)51-39(32-44(51,7)31-36)54-37-20-16-14-17-21-37/h10-11,35-39,53H,8-9,12-32H2,1-7H3,(H,45,46,47,48) 2-[[4-[Butyl-(1-cyclohexyloxy-6-ethylidene-2,2-dimethylpiperidin-4-yl)amino]-6-[butyl-(8-cyclohexyloxy-2-ethylidene-6-methyl-1-azabicyclo[4.2.0]octan-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethanol CCCCN(C1CC(=CC)N(C(C1)(C)C)OC2CCCCC2)C3=NC(=NC(=N3)NCCO)N(CCCC)C4CC(=CC)N5C(CC5(C4)C)OC6CCCCC6 10.600 88978027 PUBCHEM:(88978027) 2 765.614 952 15.866 731137122697791317 731118110517409602 13026 +1 1 0.876 0.943 -30.591 1.000 0.500 180.966 C23H37NO [M + H]+ C23H38NO+ ZIEPIRVCAKINMK InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,9,12-tetraen-1-one CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1 6.800 156602813;75528923 COCONUT:(CNP0087010);SUPERNATURAL:(SN0471026);PUBCHEM:(156602813 75528923) 3145730 344.295 952 15.866 731138038406638009 731118110479660862 13025 +1 1 0.142 0.142 -204.221 1.000 1.000 206.200 C21H39NO2 [M + H]+ C21H40NO2+ VCMSNKIQHBVCSW InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)22-19-18-20(19)23/h9-10,19-20,23H,2-8,11-18H2,1H3,(H,22,24) cis-N-oleoylcyclopropanolamide CCCCCCCCC=CCCCCCCCC(=O)NC1CC1O 6.600 42617985;42617986;42617991;42617992 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(42617985 42617986 42617991 42617992);PUBMED:(null) 16777282 338.306 952 15.868 731137183905270017 731118110597101386 13028 +1 1 0.091 0.091 -256.067 1.000 0.147 72.220 C34H38O10 [M + H]+ C34H39O10+ SIYWBHQFWIDBOM InChI=1S/C34H38O10/c1-14-12-21-25(16(3)29(37)41-21)27(33(6)19(14)8-10-23(33)35)43-31(39)18(5)32(40)44-28-26-17(4)30(38)42-22(26)13-15(2)20-9-11-24(36)34(20,28)7/h8-11,14-15,18-22,25-28H,3-4,12-13H2,1-2,5-7H3 1-O-[(3aR,5R,5aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 3-O-[(5R,5aR,8aR,9S)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methylpropanedioate CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C(C)C(=O)OC4C5C(CC(C6C4(C(=O)C=C6)C)C)OC(=O)C5=C)C(=C)C(=O)O2 4.500 101627356 PUBCHEM:(101627356) 2 607.255 952 15.869 731137295951908052 731118110634850126 13029 +1 1 0.850 0.850 -52.396 1.000 1.000 180.847 C20H37NO [M + H]+ C20H38NO+ DVBUHWFEXOSULX InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4-dienamide CCCCCCCCCCCC=CC=CC(=O)NCC(C)C 7.600 6442402;179654 COCONUT:(CNP0363255);SUPERNATURAL:(SN0076264);PUBCHEM:(6442402 179654);LOTUS:(Q104989828 Q104989831) 271581186 308.295 952 15.869 731137296971123953 731118110676793170 13030 +1 1 0.312 0.312 -288.761 1.000 1.000 21.420 C42H80NO8P [M + Na]+ C42H80NNaO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 780.554 952 15.870 731137297633823993 731118110760679258 13032 +1 1 0.511 0.511 -266.823 1.000 1.000 136.037 C25H35NO8 [M + H]+ C25H36NO8+ HIRXKHIOKGQMGG InChI=1S/C25H35NO8/c1-27-20-7-16(8-21(28-2)24(20)31-5)14-33-18-11-19(13-26-12-18)34-15-17-9-22(29-3)25(32-6)23(10-17)30-4/h7-10,18-19,26H,11-15H2,1-6H3 3,5-Bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine COC1=CC(=CC(=C1OC)OC)COC2CC(CNC2)OCC3=CC(=C(C(=C3)OC)OC)OC 2.600 53879379 PUBCHEM:(53879379) 2 478.244 952 15.870 731137372388904785 731118110798427998 13033 +1 1 0.049 0.049 -188.306 1.000 0.384 44.580 C25H32O8 [M + Na]+ C25H32NaO8+ ASBDWVACJRRBIZ InChI=1S/C25H32O8/c1-7-9-16(26)18-22(30)14(20(28)12(3)24(18)32-5)11-15-21(29)13(4)25(33-6)19(23(15)31)17(27)10-8-2/h28-31H,7-11H2,1-6H3 1-{3-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl}butan-1-one CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)C)OC 5.200 5320755 COCONUT:(CNP0220464);SUPERNATURAL:(SN0013853);PUBCHEM:(5320755) 3145730 483.199 952 15.870 731137247671274189 731118110924257122 13034 +1 1 0.020 0.020 -656.705 1.000 1.000 154.077 C43H85NO10 [M + Na]+ C43H85NNaO10+ HADOFAISKHWILI InChI=1S/C43H85NO10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(47)42(52)44-35(33-53-43-41(51)40(50)39(49)38(32-45)54-43)37(48)31-34(46)29-27-25-23-21-19-14-12-10-8-6-4-2/h34-41,43,45-51H,3-33H2,1-2H3,(H,44,52) N-(3,5-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl)-2-hydroxynonadecanamide CCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CC(CCCCCCCCCCCCC)O)O)O 11.300 163060477;163060478 COCONUT:(CNP0349817);SUPERNATURAL:(SN0120018);PUBCHEM:(163060477 163060478);LOTUS:(Q111726917) 271581186 798.609 952 15.875 731137109498316547 731118110987171686 13037 +1 2 0.018 0.018 -219.918 0.117 0.116 4.537 C25H46N4O2 [M + Na]+ C25H46N4NaO2+ XUDRRKLVDHEQJI InChI=1S/C25H46N4O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(23(30)21(2)3)24-26-22(4)27-25(28-24)31-5/h21H,6-20H2,1-5H3 N-hexadecyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-2-methylpropanamide CCCCCCCCCCCCCCCCN(C1=NC(=NC(=N1)C)OC)C(=O)C(C)C 9.200 138914711 PUBCHEM:(138914711) 2 457.350 953 15.877 731137123301771104 731118111033309034 13038 +1 1 0.036 0.036 -342.748 1.000 1.000 79.079 C25H47NO2 [M + Na]+ C25H47NNaO2+ ULQFKJPCAIGNKR InChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-25(21-28)23-17-16-22(19-23)24(25)20-27/h23,26-28H,2-21H2,1H3 2-Hexadecylamino-2,3-bis(hydroxymethyl)norbornene CCCCCCCCCCCCCCCCNC1(C2CCC(=C1CO)C2)CO 6.800 131823 MESH:(131823);PUBCHEM:(131823);DSSTox:(DTXSID90928784);PUBMED:(null) 137438953542 416.351 953 15.877 731137123868002147 731118111071057774 13039 +1 1 0.204 0.204 -119.457 1.000 1.000 84.752 C25H47NO2 [M + H]+ C25H48NO2+ YERLHOWLYJFECH InChI=1S/C25H47NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(28)26-24(27)4-2/h4H,2-3,5-23H2,1H3,(H,26,27,28) N-prop-2-enoyldocosanamide CCCCCCCCCCCCCCCCCCCCCC(=O)NC(=O)C=C 10.500 87494366 PUBCHEM:(87494366) 2 394.369 953 15.877 731137125847713662 731118111113000818 13040 +1 1 0.057 0.057 -212.993 1.000 1.000 120.286 C42H86O13 [M + H]+ C42H87O13+ OQGYADOABUUZLP InChI=1S/C42H86O13/c1-8-9-10-11-12-13-14-15-16-17-19-49-31-37(2)51-33-39(4)53-35-41(6)55-36-42(7)54-34-40(5)52-32-38(3)50-30-29-48-28-27-47-26-25-46-24-23-45-22-21-44-20-18-43/h37-43H,8-36H2,1-7H3 2-[2-[2-[2-[2-[2-[1-[1-[1-[1-[1-(1-Dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol CCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO 6.000 139596455 NORMAN:(NS00095201);PUBCHEM:(139596455) 262146 799.613 953 15.878 731137115911407375 731118111150749558 13041 +1 1 0.717 0.717 -97.922 1.000 1.000 122.244 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 953 15.881 731137117178087195 731118111192692602 13042 +1 1 0.046 0.046 -373.000 1.000 1.000 98.113 C25H40N2O3 [M + H]+ C25H41N2O3+ TXIIZHHIOHVWJD InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29) Pactimibe CCCCCCCCN1CCC2=C(C(=C(C(=C21)NC(=O)C(C)(C)C)C)CC(=O)O)C 6.300 3081927 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00068626);HMDB:(HMDB0256074);BloodExposome:(3081927);MESH:(3081927);PUBCHEM:(3081927);DSSTox:(DTXSID80172315);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137493741646 417.310 953 15.883 731137130356590470 731118111268190082 13044 +1 1 0.216 0.216 -609.979 0.999 0.857 3.141 C28H39NO3 [M + K]+ C28H39KNO3+ SVYIMXYKHRBHSG InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3 Terpendole E CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C 5.300 163040841;163040842;124203897;59187070;97290199;10094631;46217345;73154040;11960557;44444940 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0321701);TeroMol:(TKC122950 TKC121164);METACYC:(CPD-16956);CHEBI:(138863);SUPERNATURAL:(SN0356810);KEGG:(C20536);MESH:(10094631);PUBCHEM:(163040841 163040842 124203897 59187070 97290199 10094631 46217345 73154040 11960557 44444940);LOTUS:(Q76415103 Q104197720 Q105262535 Q105262536);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SVYIMXYKHRBHSG-UHFFFAOYSA-N) 330303862 476.256 953 15.883 731137131770070930 731118111377241990 13045 +1 1 0.046 0.046 -571.069 1.000 0.998 18.337 C28H45N3O3 [M + H]+ C28H46N3O3+ WQXZYDOAQZNPFM InChI=1S/C28H45N3O3/c1-26(2)19-24(29-20-21-6-8-22(9-7-21)30(4)5)28(13-12-27(3,33)18-23(26)28)11-10-25(32)31-14-16-34-17-15-31/h6-9,23-24,29,33H,10-20H2,1-5H3 3-[3-({[4-(dimethylamino)phenyl]methyl}amino)-6-hydroxy-1,1,6-trimethyl-octahydro-1H-inden-3a-yl]-1-(morpholin-4-yl)propan-1-one CC1(CC(C2(C1CC(CC2)(C)O)CCC(=O)N3CCOCC3)NCC4=CC=C(C=C4)N(C)C)C 3.000 74419687;162810097;25317938 COCONUT:(CNP0056070);SUPERNATURAL:(SN0417605);PUBCHEM:(74419687 162810097 25317938);PUBMED:(null) 3145794 472.354 953 15.885 731137118742562593 731118111419185034 13048 +1 1 0.469 0.469 -173.865 1.000 1.000 133.374 C26H39NO3 [M + H]+ C26H40NO3+ GMPNJJVIJHGHTQ InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2 8.300 73089757;11761449 COCONUT:(CNP0200260);SUPERNATURAL:(SN0109751);PUBCHEM:(73089757 11761449);LOTUS:(Q105012058 Q105012057) 271581186 414.301 953 15.885 731137120093128503 731118111456933774 13049 +1 1 0.027 0.055 -381.990 1.000 1.000 132.513 C31H43NO3 [M + H]+ C31H44NO3+ PFUBZHJBCRGEIV InChI=1S/C31H43NO3/c1-3-5-7-8-9-10-11-13-24-34-30-21-16-28(17-22-30)26-32-29-19-14-27(15-20-29)18-23-31(33)35-25-12-6-4-2/h14-23,26H,3-13,24-25H2,1-2H3 Amyl 4-(4-decyloxybenzylideneamino)cinnamate CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCCCCC 9.800 44151060 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(44151060) 67108866 478.332 953 15.887 731137146240419862 731118111494682514 13050 +1 1 0.129 0.129 -344.561 1.000 1.000 52.534 C32H50N2O3 [M + H]+ C32H51N2O3+ RBIDYCPUDOTAEU InChI=1S/C32H50N2O3/c1-5-9-21-33(22-10-6-2)23-24-34(27-28-13-17-30(18-14-28)36-25-11-7-3)32(35)29-15-19-31(20-16-29)37-26-12-8-4/h13-20H,5-12,21-27H2,1-4H3 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide CCCCN(CCCC)CCN(CC1=CC=C(C=C1)OCCCC)C(=O)C2=CC=C(C=C2)OCCCC 7.900 60081261 PUBCHEM:(60081261) 2 511.390 953 15.887 731137249973947120 731118111574374298 13052 +1 1 -Infinity -Infinity -345.638 1.000 0.623 51.430 C23H40FNO4 [M + K]+ C23H40FKNO4+ HKKRZUBKPWMQHP InChI=1S/C23H40FNO4/c1-3-5-6-7-8-9-10-11-12-13-14-20-19-25-22(21(20)24)23(26)29-18-17-28-16-15-27-4-2/h19,25H,3-18H2,1-2H3 2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate CCCCCCCCCCCCC1=CNC(=C1F)C(=O)OCCOCCOCC 7.300 138687627 PUBCHEM:(138687627) 2 452.256 953 15.888 731137132420188061 731118111616317342 13053 +1 1 0.003 0.003 -442.305 1.000 0.999 28.046 C30H50N2O3 [M + H]+ C30H51N2O3+ CHUXRQXKEWOGFB InChI=1S/C30H50N2O3/c1-4-5-6-12-17-20-28(33)31-32-30(35)24(3)26-21-23(2)29(34)27(22-26)25-18-15-13-10-8-7-9-11-14-16-19-25/h21-22,24-25,34H,4-20H2,1-3H3,(H,31,33)(H,32,35) N'-[2-(3-cyclododecyl-4-hydroxy-5-methylphenyl)propanoyl]octanehydrazide CCCCCCCC(=O)NNC(=O)C(C)C1=CC(=C(C(=C1)C)O)C2CCCCCCCCCCC2 10.000 67848288 PUBCHEM:(67848288) 2 487.390 953 15.888 731137141349861349 731118111654066082 13054 +1 1 0.027 0.032 -523.011 0.981 0.948 31.186 C28H46N2O3 [M + H]+ C28H47N2O3+ CEWNSGNVQGBGPN InChI=1S/C28H46N2O3/c1-16(2)14-24(32)29-25-23(31)15-28(5)21-12-13-27(4)19(17(3)30(6)7)10-11-20(27)18(21)8-9-22(28)26(25)33/h10,14,17-18,20-23,25-26,31,33H,8-9,11-13,15H2,1-7H3,(H,29,32) N-{1-[1-(dimethylamino)ethyl]-6,8-dihydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl}-3-methylbut-2-enamide CC(C1=CCC2C1(CCC3C2CCC4C3(CC(C(C4O)NC(=O)C=C(C)C)O)C)C)N(C)C 4.400 163032830;102333328 COCONUT:(CNP0311846);TeroMol:(TKC109350);SUPERNATURAL:(SN0043869);PUBCHEM:(163032830 102333328);LOTUS:(Q104888904) 279969794 459.359 953 15.890 731137125138876264 731118111830226862 13057 +1 1 0.786 0.786 -68.878 1.000 1.000 233.567 C21H35NO [M + H]+ C21H36NO+ OVIAKACTZLFBOR InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h7-8,12-13,15,18H,2-6,9-11,14,16-17,19-20H2,1H3 (2E,4E)-1-piperidin-1-ylhexadeca-2,4,9-trien-1-one CCCCCCC=CCCCC=CC=CC(=O)N1CCCCC1 6.400 155293300 NORMAN:(NS00097087);SUPERNATURAL:(SN0276190);PUBCHEM:(155293300) 1310722 318.280 953 15.891 731137126111954817 731118111880558514 13059 +1 1 0.077 0.077 -288.442 1.000 1.000 136.981 C30H46N2O3 [M + H]+ C30H47N2O3+ IZSPMSZLKQGGRH InChI=1S/C30H46N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)32-26-28-35-27-25-31-29(33)23-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,23H,3,7,10,13,16,19,22,24-28H2,1-2H3,(H,31,33)(H,32,34) N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCOCCNC(=O)C=CC 5.900 76769341;58348971 PUBCHEM:(76769341 58348971) 2 483.359 953 15.891 731137177118886022 731118111918307254 13060 +1 1 0.041 0.041 -460.891 1.000 1.000 25.947 C28H39NO3 [M + Na]+ C28H39NNaO3+ BLUHHIKWCCCMLQ InChI=1S/C28H39NO3/c1-3-4-5-6-7-10-18-25-19-14-13-16-24(2)17-15-21-27(31)23-26(30)20-11-8-9-12-22-28(32)29-25/h5-17,20,22,25-27,30-31H,3-4,18-19,21,23H2,1-2H3,(H,29,32) Jbir-150 CCCC=CC=CCC1CC=CC=C(C=CCC(CC(C=CC=CC=CC(=O)N1)O)O)C 6.200 162816232;162816233;139589500 COCONUT:(CNP0073546);SUPERNATURAL:(SN0029037);PUBCHEM:(162816232 162816233 139589500);LOTUS:(Q104938178 Q103816844) 271581186 460.283 954 15.892 731137163755833427 731118111956055994 13061 +1 1 0.022 0.022 -505.680 1.000 1.000 58.672 C30H39NO3 [M + H]+ C30H40NO3+ PZIZNIJMTJFXKN InChI=1S/C30H39NO3/c1-4-5-9-25-13-14-26(34-25)12-10-23-11-15-27(32)28(18-23)33-21-30(16-7-6-8-17-30)29-19-24(20-31-29)22(2)3/h11,13-15,18-20,22H,4-10,12,16-17,21H2,1-3H3/p+1 CCCCC1=CC=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCCC3)C4=C[C+](C=N4)C(C)C 0.000 SUPERNATURAL:(SN0299223) 1048576 462.301 954 15.893 731137170076649570 731118112035747774 13062 +1 1 0.304 0.304 -115.116 1.000 1.000 158.217 C19H35NO [M + H]+ C19H36NO+ HAOMWMNRCBLPLV InChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h15-18H,2-14H2,1H3,(H2,20,21) Nonadecadienamide CCCCCCCCCCCCCCC=CC=CC(=O)N 7.500 129853036 PUBCHEM:(129853036) 2 294.280 954 15.896 731137132898338724 731118112073496514 13064 +1 1 0.523 0.523 -249.558 1.000 1.000 80.856 C41H74NO8P [M + H]+ C41H75NO8P+ CMCPQFKZYMRAKT InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-20,39H,3-12,21-38,42H2,1-2H3,(H,45,46) 1,2-Bis-[(9Z,11Z)-Octadecadienoyl]-Sn-Glycero-3-Phosphoethanolamine CCCCCCC=CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CCCCCCC 9.700 9546736;134724368;85036789;122391236 COCONUT:(CNP0247523);MiMeDB:(MMDBc0047614);CHEBI:(131663);SUPERNATURAL:(SN0049512);PUBCHEM:(9546736 134724368 85036789 122391236);LIPID:(PE(18:2_18:2)) 5371854882 740.522 954 15.898 731137170953259129 731118112161576906 13066 +1 1 0.406 0.406 -373.287 1.000 1.000 151.526 C28H39NO3 [M + H]+ C28H40NO3+ BLUHHIKWCCCMLQ InChI=1S/C28H39NO3/c1-3-4-5-6-7-10-18-25-19-14-13-16-24(2)17-15-21-27(31)23-26(30)20-11-8-9-12-22-28(32)29-25/h5-17,20,22,25-27,30-31H,3-4,18-19,21,23H2,1-2H3,(H,29,32) Jbir-150 CCCC=CC=CCC1CC=CC=C(C=CCC(CC(C=CC=CC=CC(=O)N1)O)O)C 6.200 162816232;162816233;139589500 COCONUT:(CNP0073546);SUPERNATURAL:(SN0029037);PUBCHEM:(162816232 162816233 139589500);LOTUS:(Q104938178 Q103816844) 271581186 438.301 954 15.899 731137141177894876 731118112203519950 13067 +1 1 0.270 0.270 -254.234 0.937 0.272 76.019 C36H44O13 [M + Na]+ C36H44NaO13+ CQEZJOHJWKCMJF InChI=1S/C36H44O13/c1-10-17(2)29(40)49-32-33(5,6)22(15-23(39)44-9)35(8)21-11-13-34(7)25(24(21)28(47-19(4)38)36(32,43)31(35)42)26(46-18(3)37)30(41)48-27(34)20-12-14-45-16-20/h10,12,14,16,21-22,26-28,32,43H,11,13,15H2,1-9H3 Trichinenlide L CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C(C4=C3C(C1(C2=O)O)OC(=O)C)OC(=O)C)C5=COC=C5)C)C)CC(=O)OC)(C)C 2.700 162853808;162853809;72700788 COCONUT:(CNP0116462);TeroMol:(TKC054514 TKC162632);SUPERNATURAL:(SN0052649);PUBCHEM:(162853808 162853809 72700788) 11534338 707.269 954 15.900 731137199839431074 731118112245462994 13068 +1 2 0.049 0.049 -462.802 0.249 0.474 14.580 C25H49N5O [M + H]+ C25H50N5O+ PYPSNQCVVFXSJL InChI=1S/C25H49N5O/c1-22(2)14-9-6-4-3-5-7-10-16-25(31)17-15-23-29(20-13-21-30(23)25)19-12-8-11-18-28-24(26)27/h15,17,22-23,31H,3-14,16,18-21H2,1-2H3,(H4,26,27,28) CC(C)CCCCCCCCCC1(C=CC2N1CCCN2CCCCCN=C(N)N)O 5.400 163158177;163158178 COCONUT:(CNP0462894);PUBCHEM:(163158177 163158178) 2097154 436.401 954 15.900 731137141869955058 731118112287406038 13069 +1 1 0.065 0.065 -619.609 0.999 0.837 48.112 C34H57NO8 [M + H]+ C34H58NO8+ ZYQYPCJYMBPMCR InChI=1S/C34H57NO8/c1-5-11-32-33(41)35-22-29(38)21-31(40)30(39)19-18-27(23-36)15-9-13-26(6-2)14-10-17-28(37)16-8-7-12-24(3)20-25(4)34(42)43-32/h9,13,15,20,24,26,29-32,36,38-40H,5-8,10-12,14,16-19,21-23H2,1-4H3,(H,35,41) 16-ethyl-6,8,9-trihydroxy-12-(hydroxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-12,14,26-triene-3,20,28-trione CCCC1C(=O)NCC(CC(C(CCC(=CC=CC(CCCC(=O)CCCCC(C=C(C(=O)O1)C)C)CC)CO)O)O)O 4.600 163008212;163008211;163188635;102148460 COCONUT:(CNP0282994);SUPERNATURAL:(SN0483826);PUBCHEM:(163008212 163008211 163188635 102148460);LOTUS:(Q105386352) 271581186 608.415 954 15.905 731137170630297710 731118112350320602 13070 +1 1 0.070 0.094 -291.696 1.000 1.000 152.194 C31H41NO3 [M + H]+ C31H42NO3+ DHEJKONKJWLHGP InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34) 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC 9.500 122566 NORMAN:(NS00029229);PUBCHEM:(122566);DSSTox:(DTXSID7067661) 137439215618 476.316 954 15.905 731137183234181350 731118112396457950 13071 +1 1 0.461 0.710 -97.012 1.000 1.000 193.843 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 954 15.905 731137185276807429 731118112463566818 13072 +1 1 -Infinity -Infinity -601.400 1.000 0.998 15.993 C42H80N4O5 [M + K]+ C42H80KN4O5+ RXXSPKYFIPDWMJ InChI=1S/C42H80N4O5/c1-5-7-25-31-45(3)39(47)29-23-19-15-11-9-13-17-21-27-35(43)33-37-41(49)42(50)38(51-37)34-36(44)28-22-18-14-10-12-16-20-24-30-40(48)46(4)32-26-8-6-2/h5-6,35-38,41-42,49-50H,1-2,7-34,43-44H2,3-4H3 12-amino-13-[5-[(2R)-2-amino-13-[methyl(pent-4-enyl)amino]-13-oxotridecyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-N-pent-4-enyltridecanamide CN(CCCC=C)C(=O)CCCCCCCCCCC(CC1C(C(C(O1)CC(CCCCCCCCCCC(=O)N(C)CCCC=C)N)O)O)N 8.100 89018689 PUBCHEM:(89018689) 2 759.573 954 15.906 731137142239053814 731118112505509862 13073 +1 1 0.038 0.038 -359.903 1.000 0.983 9.440 C48H76N2O4 [M + Na]+ C48H76N2NaO4+ KCEFDWYFYUKNJE InChI=1S/C48H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-37-45(51)49(47(41)53)39-43-35-31-32-36-44(43)40-50-46(52)38-42(48(50)54)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-38H,3-30,33-34,39-40H2,1-2H3 3-Hexadecyl-1-[[2-[(3-hexadecyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione CCCCCCCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCCCCCCC 16.800 57197871 PUBCHEM:(57197871) 2 767.570 954 15.907 731137372883832678 731118112664893422 13075 +1 1 0.034 0.034 -379.338 1.000 0.787 47.134 C48H76N2O4 [M + H]+ C48H77N2O4+ KCEFDWYFYUKNJE InChI=1S/C48H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-37-45(51)49(47(41)53)39-43-35-31-32-36-44(43)40-50-46(52)38-42(48(50)54)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-38H,3-30,33-34,39-40H2,1-2H3 3-Hexadecyl-1-[[2-[(3-hexadecyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione CCCCCCCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCCCCCCC 16.800 57197871 PUBCHEM:(57197871) 2 745.588 955 15.912 731137429305610682 731118112702642162 13078 +1 1 0.321 0.321 -87.631 1.000 1.000 124.350 C20H39NO [M + H]+ C20H40NO+ JZJYYCFYGXPUMF InChI=1S/C20H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21-4-2/h11-12H,3-10,13-19H2,1-2H3,(H,21,22) CCCCCCCCC=CCCCCCCCC(=O)NCC 7.400 17847637;53394482;53442596;156588851;44270319 COCONUT:(CNP0452596);NORMAN:(NS00016768);CHEBI:(183493);SUPERNATURAL:(SN0179465);MESH:(53442596);PUBCHEM:(17847637 53394482 53442596 156588851 44270319);DSSTox:(DTXSID50703034);PUBMED:(null) 137442361446 310.311 955 15.912 731137185629128979 731118112744585206 13079 +1 1 0.364 0.364 -170.961 1.000 1.000 87.108 C22H37NO [M + Na]+ C22H37NNaO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 354.277 955 15.913 731137186644150560 731118112782333946 13080 +1 1 0.316 0.316 -281.759 1.000 1.000 28.859 C42H80NO8P [M + H]+ C42H81NO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 758.570 955 15.917 731137146513049634 731118112945911814 13084 +1 1 0.060 0.060 -494.683 1.000 0.997 30.334 C39H61N3O5 [M + H]+ C39H62N3O5+ DIXGCRHUDLPLJT InChI=1S/C39H61N3O5/c1-2-3-4-8-26-12-13-29(35(44)23-26)9-5-6-10-30-14-15-31(33-11-7-19-41-33)32-22-28(21-27-17-20-42-36(40)24-27)25-39(32,47)18-16-34(43)37(30)38(45)46/h7,11-13,17,19,24,26,28-32,34-35,37,41-44,47H,2-6,8-10,14-16,18,20-23,25,40H2,1H3,(H,45,46) CCCCCC1CC(C(C=C1)CCCCC2CCC(C3CC(CC3(CCC(C2C(=O)O)O)O)CC4=CCNC(=C4)N)C5=CC=CN5)O 7.500 163126075;163126076 COCONUT:(CNP0442789);SUPERNATURAL:(SN0066952);PUBCHEM:(163126075 163126076) 3145730 652.469 955 15.918 731137151298750511 731118112987854858 13085 +1 2 0.015 0.015 -330.505 0.357 0.948 131.725 C21H40N6O4 [M + H]+ C21H41N6O4+ BFUKWVVFVGUARP InChI=1S/C21H40N6O4/c1-6-18(29)26-16(10-13(2)3)20(31)27-17(11-14(4)5)19(30)25-15(12-28)8-7-9-24-21(22)23/h12-17H,6-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24) Leupeptin Pr CCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O 0.900 51341904;134720795;92223553;92257292;10455937;45933571;4941;13209090;13209091 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0329880);HMDB:(HMDB0247785);BloodExposome:(4941);CHEBI:(181253);SUPERNATURAL:(SN0024319);PUBCHEM:(51341904 134720795 92223553 92257292 10455937 45933571 4941 13209090 13209091);DSSTox:(DTXSID60231111);LOTUS:(Q77513091);PUBMED:(null) 137731506282 441.320 955 15.918 731137156424190011 731118113025603598 13086 +1 1 0.059 0.059 -306.534 1.000 0.514 33.620 C38H56N2O4 [M + H]+ C38H57N2O4+ XSAGDAVPZXGOTP InChI=1S/C38H56N2O4/c1-3-5-7-9-11-13-15-17-19-23-31-27-35(41)39(37(31)43)29-33-25-21-22-26-34(33)30-40-36(42)28-32(38(40)44)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28H,3-20,23-24,29-30H2,1-2H3 1-[[2-[(2,5-Dioxo-3-undecylpyrrol-1-yl)methyl]phenyl]methyl]-3-undecylpyrrole-2,5-dione CCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCC 11.400 57107309 PUBCHEM:(57107309) 2 605.432 955 15.919 731137180717598876 731118113063352338 13087 +1 1 0.052 0.052 -608.268 0.880 0.010 14.834 C36H53NO7 [M + H]+ C36H54NO7+ DPIUYTPGQBRNHI InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41) 18-hydroxy-9-methoxy-3,6,19,24-tetramethyl-20-(3-methylbut-1-en-1-yl)-7-methylidene-21,26-dioxa-16-azabicyclo[13.10.3]octacosa-3,5,15(28),24-tetraene-17,22,27-trione CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C 5.500 163097402;85220076;119080539;119080541;152772169;10651394;10746321 COCONUT:(CNP0418528);SUPERNATURAL:(SN0071875);PUBCHEM:(163097402 85220076 119080539 119080541 152772169 10651394 10746321);LOTUS:(Q104986524 Q104986526) 271581186 612.390 955 15.920 731137185876592920 731118113105295382 13088 +1 1 -Infinity -Infinity -710.637 0.994 0.210 26.785 C41H75N7O5 [M + H]+ C41H76N7O5+ HOKMFVQRBWXVQV InChI=1S/C41H75N7O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(51)47-36(23-35-26-43-29-45-35)40(53)46-32(5)39(52)48-37(30(2)3)24-41(27-49,31(4)33(6)50)22-21-34-25-42-28-44-34/h25,27-28,30-33,35-37,43,45,50H,7-24,26,29H2,1-6H3,(H,42,44)(H,46,53)(H,47,51)(H,48,52) N-[1-[[1-[[5-formyl-7-hydroxy-5-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethyloctan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-imidazolidin-4-yl-1-oxopropan-2-yl]hexadecanamide CCCCCCCCCCCCCCCC(=O)NC(CC1CNCN1)C(=O)NC(C)C(=O)NC(CC(CCC2=CN=CN2)(C=O)C(C)C(C)O)C(C)C 7.500 91397104 PUBCHEM:(91397104) 2 746.591 955 15.921 731137183552948467 731118113143044122 13089 +1 1 0.024 0.034 -459.873 1.000 1.000 164.279 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 955 15.922 731137194009348432 731118113184987166 13090 +1 1 0.625 0.625 -100.832 1.000 1.000 167.857 C29H48O3 [M + H]+ C29H49O3+ PLMNVVZQVNZDDC InChI=1S/C29H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-29(7)18-16-25-26(19-30)27(31)23(5)24(6)28(25)32-29/h19-22,31H,8-18H2,1-7H3 6-Hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5-carbaldehyde CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C=O)C 10.300 11080763;11732982 TeroMol:(TKC095733);PUBCHEM:(11080763 11732982) 8388610 445.368 955 15.923 731137178880493713 731118113222735906 13091 +1 1 0.111 0.111 -490.424 1.000 1.000 139.943 C42H61NO8 [M + H]+ C42H62NO8+ JIHYYQCGWLPPSG InChI=1S/C42H61NO8/c1-24-8-9-34(44)37-40(22-27(4)28(5)23-43-37)14-12-32(36-20-26(3)38(46)48-36)29(6)33(40)19-25(2)35(45)21-31-11-15-41(49-31)16-17-42(51-41)39(7,47)13-10-30(18-24)50-42/h19-20,27-28,30-31,33-36,44-45,47H,1,8-18,21-23H2,2-7H3 CC1CC23CCC(=C(C2C=C(C(CC4CCC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCC(C3=NCC1C)O)(C)O)O)C)C)C7C=C(C(=O)O7)C 4.000 101341527;163110069 COCONUT:(CNP0430317);SUPERNATURAL:(SN0166274);PUBCHEM:(101341527 163110069) 3145730 708.448 956 15.928 731137189987010865 731118113382119474 13095 +1 1 0.111 0.111 -595.096 1.000 1.000 150.090 C40H57NO8 [M + H]+ C40H58NO8+ UGUYKTSKJZQKQI InChI=1S/C40H57NO8/c1-22(23-6-3-4-7-23)24-8-9-27-30(43)10-14-36(21-42)31-11-15-35-12-5-13-37-26(20-41-2)16-25(33(35)28(37)18-32(44)49-37)19-38(35,46)40(31,48)34(45)29(17-24)39(27,36)47/h16,18,21-25,27,29-31,33-34,41,43,45-48H,3-15,17,19-20H2,1-2H3 16-(1-cyclopentylethyl)-12,19,20,21,31-pentahydroxy-29-[(methylamino)methyl]-27-oxo-28-oxaoctacyclo[21.5.2.1⁹,¹³.0¹,²⁵.0⁵,²¹.0⁵,²⁴.0⁸,²⁰.0¹⁸,³¹]hentriaconta-25,29-diene-9-carbaldehyde CC(C1CCCC1)C2CCC3C(CCC4(C3(C(C2)C(C5(C4CCC67C5(CC8C6C9=CC(=O)OC9(CCC7)C(=C8)CNC)O)O)O)O)C=O)O 2.300 162832487;162832488 COCONUT:(CNP0094686);SUPERNATURAL:(SN0370061);PUBCHEM:(162832487 162832488) 3145730 680.417 956 15.928 731137197448677763 731118113340176430 13094 +1 1 0.028 0.028 -642.923 1.000 1.000 154.958 C33H43NO3 [M + H]+ C33H44NO3+ LVFFTYVYAXMGPJ InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3 11'-amino-11'-(2-hydroxyethyl)-9',9'-dimethyl-8'-oxaspiro[cyclopentane-1,4'-hexacyclo[13.6.2.2⁷,¹⁰.1²,⁶.0⁷,¹².0¹⁶,²¹]hexacosane]-16',18',20',22'-tetraen-13'-yn-18'-ol CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C 6.100 162973229;162973230 COCONUT:(CNP0244876);SUPERNATURAL:(SN0216333);PUBCHEM:(162973229 162973230) 3145730 502.332 956 15.928 731137221268130308 731118113298233386 13093 +1 1 0.639 0.639 -95.582 1.000 1.000 210.063 C22H35NO [M + H]+ C22H36NO+ BUFHXSXUDSRSHZ InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,9-trien-12-ynamide CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C 6.900 163000002 COCONUT:(CNP0273658);SUPERNATURAL:(SN0035586);PUBCHEM:(163000002);LOTUS:(Q104946063 Q104946062) 271581186 330.280 956 15.930 731137191270467901 731118113474394170 13097 +1 1 0.998 0.998 -36.512 1.000 1.000 184.525 C28H41NO3 [M + H]+ C28H42NO3+ HHYUOMBMBJNFDL InChI=1S/C28H41NO3/c1-24(2)22-29-28(30)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-25-19-20-26-27(21-25)32-23-31-26/h12,14-21,24H,3-11,13,22-23H2,1-2H3,(H,29,30) (2E,4E,16E)-17-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)heptadeca-2,4,16-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 9.000 11282096 PUBCHEM:(11282096) 2 440.317 956 15.931 731137199596161433 731118113524725822 13098 +1 4 0.015 0.015 -414.259 0.108 0.006 32.933 C47H78N2O4 [M + Na]+ C47H78N2NaO4+ IMBYPGUXTYDIPC InChI=1S/C47H78N2O4/c1-9-17-21-38(13-5)34-48(35-39(14-6)22-18-10-2)46(50)52-44-29-25-42(26-30-44)33-43-27-31-45(32-28-43)53-47(51)49(36-40(15-7)23-19-11-3)37-41(16-8)24-20-12-4/h25-32,38-41H,9-24,33-37H2,1-8H3 Bis[N,N-bis(2-ethylhexyl)carbamic acid]methylenebis(4,1-phenylene) ester CCCCC(CC)CN(CC(CC)CCCC)C(=O)OC1=CC=C(C=C1)CC2=CC=C(C=C2)OC(=O)N(CC(CC)CCCC)CC(CC)CCCC 15.900 101477310 PUBCHEM:(101477310) 2 757.589 956 15.932 731137194294561121 731118113566668866 13099 +1 1 0.308 0.308 -288.427 1.000 1.000 21.905 C42H80NO8P [M + Na]+ C42H80NNaO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 780.554 956 15.933 731137195049535856 731118113604417606 13100 +1 2 -Infinity -Infinity -492.628 0.322 0.069 2.114 C44H76N6O6 [M + H]+ C44H77N6O6+ GCYHFSQKJRLTOE InChI=1S/C44H76N6O6/c1-5-7-9-13-17-29-45(3)41(53)35-23-21-33-49(35)43(55)37-25-19-31-47(37)39(51)27-15-11-12-16-28-40(52)48-32-20-26-38(48)44(56)50-34-22-24-36(50)42(54)46(4)30-18-14-10-8-6-2/h35-38H,5-34H2,1-4H3 1,8-Octanedione, 1,8-bis(2-[2-(N-heptyl-N-methylaminocarbonyl)pyrrolidin-1-yl]carbonylpyrrolidin-1-yl)- CCCCCCCN(C)C(=O)C1CCCN1C(=O)C2CCCN2C(=O)CCCCCCC(=O)N3CCCC3C(=O)N4CCCC4C(=O)N(C)CCCCCCC 6.800 551136 PUBCHEM:(551136) 2 785.589 956 15.933 731137194550413672 731118113646360650 13101 +1 1 0.060 0.060 -657.608 1.000 1.000 44.588 C37H54N2O5 [M + H]+ C37H55N2O5+ VFFSCPLLHAZZTJ InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,34,38,40-42H,3-12,14,16-17,21,23-25H2,1-2H3 CCCCC1[C-](C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=C[C+](C=N4)C(CNCC(C)O)C5CCCC5)CO 6.700 163170560;163170562 COCONUT:(CNP0470706);PUBCHEM:(163170560 163170562) 2097154 607.411 956 15.934 731137238884207215 731118113721858126 13102 +1 1 0.028 0.028 -469.977 1.000 0.881 108.207 C27H42N2O3 [M + H]+ C27H43N2O3+ AKEZSRFLFIAYCP InChI=1S/C27H42N2O3/c1-27(2)13-12-22-18-21(10-11-25(22)32-27)19-26(30)29(16-7-17-31-3)20-23-8-6-15-28-14-5-4-9-24(23)28/h10-11,18,23-24H,4-9,12-17,19-20H2,1-3H3 2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-N-(3-methoxypropyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]acetamide CC1(CCC2=C(O1)C=CC(=C2)CC(=O)N(CCCOC)CC3CCCN4C3CCCC4)C 4.200 163092709;125430127 COCONUT:(CNP0412750);SUPERNATURAL:(SN0007779);PUBCHEM:(163092709 125430127) 3145730 443.326 956 15.935 731137193426340164 731118113797355606 13105 +1 1 0.022 0.022 -388.697 1.000 1.000 147.717 C30H48N2O3 [M + H]+ C30H49N2O3+ AWUQVZWPKFFNNP InChI=1S/C30H48N2O3/c1-7-27(24-13-16-26(17-14-24)34-21-19-31(9-3)10-4)28(8-2)25-15-18-30(29(33)23-25)35-22-20-32(11-5)12-6/h13-18,23,27-28,33H,7-12,19-22H2,1-6H3 2-[2-(diethylamino)ethoxy]-5-(4-{4-[2-(diethylamino)ethoxy]phenyl}hexan-3-yl)phenol CCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC(=C(C=C2)OCCN(CC)CC)O 7.000 163032467;163032468 COCONUT:(CNP0311420);SUPERNATURAL:(SN0017481);PUBCHEM:(163032467 163032468) 3145730 485.374 956 15.936 731137239735650941 731118113839298650 13106 +1 1 0.040 0.040 -677.476 1.000 1.000 95.965 C36H51NO8 [M + H]+ C36H52NO8+ JHWAARQHIFZXRY InChI=1S/C36H51NO8/c1-19(2)20-5-6-23-26(39)7-11-32(18-38)27-8-12-31-9-4-10-33-22(17-37-3)13-21(29(31)24(33)15-28(40)45-33)16-34(31,42)36(27,44)30(41)25(14-20)35(23,32)43/h13,15,18-21,23,25-27,29-30,37,39,41-44H,4-12,14,16-17H2,1-3H3 12,19,20,21,31-pentahydroxy-29-[(methylamino)methyl]-27-oxo-16-(propan-2-yl)-28-oxaoctacyclo[21.5.2.1⁹,¹³.0¹,²⁵.0⁵,²¹.0⁵,²⁴.0⁸,²⁰.0¹⁸,³¹]hentriaconta-25,29-diene-9-carbaldehyde CC(C)C1CCC2C(CCC3(C2(C(C1)C(C4(C3CCC56C4(CC7C5C8=CC(=O)OC8(CCC6)C(=C7)CNC)O)O)O)O)C=O)O 0.700 163095143;163095144 COCONUT:(CNP0416427);SUPERNATURAL:(SN0165913);PUBCHEM:(163095143 163095144) 3145730 626.370 956 15.938 731137204931316158 731118113877047390 13107 +1 1 0.018 0.018 -353.927 1.000 0.999 68.434 C24H47N5O2 [M + H]+ C24H48N5O2+ AIXSSMIFHUYMIK InChI=1S/C24H47N5O2/c1-27-23(21-25)24(22-26)28-15-14-18-29(16-10-6-2-4-8-12-19-30)17-11-7-3-5-9-13-20-31/h19-22,27-28H,2-18,25-26H2,1H3 8-[3-[[(1E,3E)-1,4-diamino-3-(methylamino)buta-1,3-dien-2-yl]amino]propyl-(8-oxooctyl)amino]octanal CNC(=CN)C(=CN)NCCCN(CCCCCCCC=O)CCCCCCCC=O 4.000 156710175 PUBCHEM:(156710175) 2 438.379 956 15.938 731137299672255790 731118113914796130 13108 +1 1 0.031 0.031 -286.105 1.000 1.000 165.410 C21H37NOS [M + H]+ C21H38NOS+ QTLNBXSWZYCLTF InChI=1S/C21H37NOS/c1-5-6-7-8-9-10-15-22-18(4)21(23)19-11-13-20(14-12-19)24-16-17(2)3/h11-14,17-18,21-23H,5-10,15-16H2,1-4H3 Benzenemethanol, 4-((2-methylpropyl)thio)-alpha-(1-(octylamino)ethyl)- CCCCCCCCNC(C)C(C1=CC=C(C=C1)SCC(C)C)O 6.300 3042871 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3042871);DSSTox:(DTXSID20970094) 137506062338 352.267 956 15.940 731137203060656562 731118113956739174 13109 +1 1 0.123 0.123 -242.842 1.000 1.000 121.135 C28H37NO2 [M + H]+ C28H38NO2+ WNEQQTWASRREQO InChI=1S/C28H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)29-26-22-24-27(30)25-23-26/h3-4,6-7,9-10,12-13,15-16,18-19,22-25,30H,2,5,8,11,14,17,20-21H2,1H3,(H,29,31) (4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenamide CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC1=CC=C(C=C1)O 7.100 146164957 PUBCHEM:(146164957) 2 420.291 956 15.941 731137199185119630 731118113994487914 13110 +1 1 0.015 0.015 -573.495 1.000 1.000 27.342 C33H48N2O2 [M + Na]+ C33H48N2NaO2+ ZZASDEKBVBDHFT InChI=1S/C33H48N2O2/c1-21(34-28(37)22-11-9-8-10-12-22)27-23(36)19-31(5)25-14-13-24-29(2,3)26(35(6)7)15-16-32(24)20-33(25,32)18-17-30(27,31)4/h8-12,15-16,21,23-27,36H,13-14,17-20H2,1-7H3,(H,34,37) N-Benzoylcyclovirobuxenine E CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)C=CC(C5(C)C)N(C)C)C)C)O)NC(=O)C6=CC=CC=C6 7.700 163106971;163106972 COCONUT:(CNP0426891);SUPERNATURAL:(SN0484140);PUBCHEM:(163106971 163106972);KNAPSACK:(ZZASDEKBVBDHFT-UHFFFAOYSA-N) 3145746 527.362 956 15.941 731137200258861486 731118114074179698 13112 +1 1 0.013 0.013 -474.897 1.000 1.000 185.009 C33H48N2O2 [M + H]+ C33H49N2O2+ IKAVOWKFORLLFA InChI=1S/C33H48N2O2/c1-21(35(6)7)23-15-17-30(4)25-14-13-24-29(2,3)26(34-28(37)22-11-9-8-10-12-22)16-18-32(24)20-33(25,32)27(36)19-31(23,30)5/h8-12,21,23-26H,13-20H2,1-7H3,(H,34,37) N-{15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzamide CC(C1CCC2(C1(CC(=O)C34C2CCC5C3(C4)CCC(C5(C)C)NC(=O)C6=CC=CC=C6)C)C)N(C)C 6.600 101603149;162973396;162973397;13970429 COCONUT:(CNP0245030);TeroMol:(TKC181704 TKC181705 TKC181703);SUPERNATURAL:(SN0147711);PUBCHEM:(101603149 162973396 162973397 13970429);LOTUS:(Q105114249) 279969794 505.380 956 15.941 731137308669037894 731118114036430958 13111 +1 1 0.993 0.993 -140.711 1.000 1.000 167.626 C27H39NO3 [M + H]+ C27H40NO3+ KXZKYCRWMZGOMF InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29) Brachystamide D CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 8.400 5315491;6324843;78384608 COCONUT:(CNP0158107);SUPERNATURAL:(SN0198464);PUBCHEM:(5315491 6324843 78384608);LOTUS:(Q105147609 Q105147610) 271581186 426.301 957 15.943 731137220697704953 731118114116122742 13113 +1 1 0.248 0.248 -394.945 1.000 1.000 168.899 C29H39NO3 [M + H]+ C29H40NO3+ QUZNSWBEDCHESP InChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33) Heronamide C CCCC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 6.100 75295583;163325230;126456011;137699630;102169033;102193441;102257461;162854514;162854515;162854516;162854517;71580078;133562689;122396877;49794660;132559494;132837454 COCONUT:(CNP0117228);SUPERNATURAL:(SN0315943);MESH:(49794660 75295583 102257461 122396877 126456011 132559494 133562689 137699630);PUBCHEM:(75295583 163325230 126456011 137699630 102169033 102193441 102257461 162854514 162854515 162854516 162854517 71580078 133562689 122396877 49794660 132559494 132837454);LOTUS:(Q75067795 Q105228514);PUBMED:(null) 271581254 450.301 957 15.944 731137236334070358 731118114158065786 13114 +1 1 0.040 0.040 -426.501 1.000 1.000 63.378 C30H52N2O2 [M + H]+ C30H53N2O2+ AJLKWPOGMPDMRQ InChI=1S/C30H53N2O2/c1-29-13-12-23-22(24(29)19-26(28(29)34)32(3)16-8-5-9-17-32)11-10-21-18-27(33)25(20-30(21,23)2)31-14-6-4-7-15-31/h21-28,33-34H,4-20H2,1-3H3/q+1 (2S,3S,5S,8R,9S,10S,13S,14S,16S,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol CC12CCC3C(C1CC(C2O)[N+]4(CCCCC4)C)CCC5C3(CC(C(C5)O)N6CCCCC6)C 5.400 9807699;14029408;14029410;10099157;70422544;70422550;70422554;175462 BloodExposome:(14029409);PUBCHEM:(9807699 14029408 14029410 10099157 70422544 70422550 70422554 175462);DSSTox:(DTXSID00994036) 137443147778 473.411 957 15.944 731137240373185160 731118114200008830 13115 +1 1 0.040 0.040 -153.711 1.000 0.100 60.982 C9H15NO6 [M + H]+ C9H16NO6+ IWTIBPIVCKUAHK InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16) 3-[Bis(2-carboxylatoethyl)amino]propanoate C(CN(CCC(=O)O)CCC(=O)O)C(=O)O -3.500 149151926;98537 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(98537);PUBCHEM:(149151926 98537);DSSTox:(DTXSID70231248);PUBMED:(null) 137510256706 234.098 957 15.944 731137209268226507 731118114237757570 13116 +1 1 0.046 0.046 -628.918 1.000 0.964 180.791 C34H49NO7 [M + H]+ C34H50NO7+ ZHXRKIOMRQJQIB InChI=1S/C34H49NO7/c1-42-34-18-24-11-14-32(40)28(13-10-23(7-4-16-37)29(24)20-33(34)41)31(39)8-2-5-22(6-3-15-36)26-17-25-9-12-27(38)19-30(25)35-21-26/h18,20,22-23,25-26,28,30-31,35-37,39,41H,2-9,11-12,14-17,19,21H2,1H3 3-{1,8-dihydroxy-8-[2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-6,7,8,11-tetrahydro-5H-benzo[9]annulen-8-yl]octan-4-yl}-decahydroquinolin-7-one COC1=C(C=C2C(C#CC(C(=O)CCC2=C1)C(CCCC(CCCO)C3CC4CCC(=O)CC4NC3)O)CCCO)O 3.300 162831409;162831410;162831411 COCONUT:(CNP0093806);SUPERNATURAL:(SN0470847);PUBCHEM:(162831409 162831410 162831411) 3145730 584.359 957 15.945 731137394673242181 731118114283894918 13117 +1 1 0.073 0.073 -244.723 0.997 0.219 24.386 C22H41NO2 [M + Na]+ C22H41NNaO2+ MWQCBVWCBTUPDQ InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25) N-(2-hydroxyethyl)icosa-11,14-dienamide CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO 6.700 5283444;49824003 CHEBI:(73733);LIPIDMAPS:(LMFA08040002);SUPERNATURAL:(SN0237370);PUBCHEM:(5283444 49824003);LOTUS:(Q27144074);PUBMED:(null) 2416967778 374.303 957 15.946 731137195452189047 731118114321643658 13118 +1 1 0.479 0.479 -312.385 1.000 1.000 28.362 C44H82NO8P [M + H]+ C44H83NO8P+ HZHAEVXGLQPJBM InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/p+1 (2-Octadeca-4,7-dienoyloxy-3-octadec-4-enoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC 13.500 134737138;134737139;132993331;132993332 PUBCHEM:(134737138 134737139 132993331 132993332) 2 784.584 957 15.947 731137195733207425 731118114363586702 13119 +1 1 0.421 0.421 -101.810 1.000 1.000 209.339 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 957 15.948 731137221540760080 731118114401335442 13120 +1 1 0.024 0.024 -300.924 1.000 1.000 120.981 C31H43NO4 [M + H]+ C31H44NO4+ YTXFWWUYCLBPKV InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36) (13alpha,18alpha)-2-Cyano-3-Hydroxy-12-Oxooleana-2,9(11)-Dien-28-Oic Acid CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(CC(=C(C5(C)C)O)C#N)C)C)C)C(=O)O)C 6.900 53345102 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(53345102) 16777218 494.327 957 15.948 731137211730282975 731118114443278486 13121 +1 1 0.052 0.052 -677.607 1.000 1.000 76.623 C35H49NO7 [M + H]+ C35H50NO7+ ATTDURQKMQHLPP InChI=1S/C35H49NO7/c1-20(37)26-13-14-27-25-19-29(41-21(2)38)28-18-24(36(6)7)15-16-34(28,4)31(25)32(33(35(26,27)5)42-22(3)39)43-30(40)17-23-11-9-8-10-12-23/h8-12,24-29,31-33H,13-19H2,1-7H3 1-acetyl-5,11-bis(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-10-yl 2-phenylacetate CC(=O)C1CCC2C1(C(C(C3C2CC(C4C3(CCC(C4)N(C)C)C)OC(=O)C)OC(=O)CC5=CC=CC=C5)OC(=O)C)C 5.200 75244642;102049208;46939344 COCONUT:(CNP0131865);TeroMol:(TKC112700);SUPERNATURAL:(SN0015190);PUBCHEM:(75244642 102049208 46939344);LOTUS:(Q104918674) 279969794 596.359 957 15.949 731137209318558164 731118114485221530 13122 +1 1 0.038 0.133 -349.721 1.000 1.000 214.289 C33H45NO7 [M + H]+ C33H46NO7+ QNCJLCAJHJQEGR InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(35)33-21-15-20-22(39-3)16-32(37,26(30(33)34)28(40-4)29(31)33)25(21)27(20)41-24(36)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,35,37H,5,13-18H2,1-4H3 14-O-Cinnamoylneoline CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)OC)O)COC 2.600 42615058;101253592;85293988;162871125;162871126;162871127;10864713 COCONUT:(CNP0135703);TeroMol:(TKC165297 TKC165299 TKC165298);SUPERNATURAL:(SN0309912);PUBCHEM:(42615058 101253592 85293988 162871125 162871126 162871127 10864713);LOTUS:(Q105224329 Q105224328);KNAPSACK:(QNCJLCAJHJQEGR-UHFFFAOYSA-N) 279969810 568.328 957 15.952 731137322581544328 731118114527164574 13123 +1 1 0.374 0.374 -156.810 1.000 1.000 110.706 C22H41NO2 [M + H]+ C22H42NO2+ MWQCBVWCBTUPDQ InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25) N-(2-hydroxyethyl)icosa-11,14-dienamide CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO 6.700 5283444;49824003 CHEBI:(73733);LIPIDMAPS:(LMFA08040002);SUPERNATURAL:(SN0237370);PUBCHEM:(5283444 49824003);LOTUS:(Q27144074);PUBMED:(null) 2416967778 352.321 957 15.954 731137212464286186 731118114606856354 13124 +1 1 0.704 0.704 -130.634 1.000 0.500 257.228 C23H41NO2 [M + H]+ C23H42NO2+ GRPWUOMZDOTPOW InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26) (9Z,12Z,15Z)-N-(2-hydroxyethyl)henicosa-9,12,15-trienamide CCCCCC=CCC=CCC=CCCCCCCCC(=O)NCCO 6.600 44333872 PUBCHEM:(44333872);PUBMED:(null) 66 364.321 957 15.954 731137242273204881 731118114682353830 13126 +1 1 0.092 0.092 -722.193 1.000 0.742 155.877 C38H52N2O4 [M + H]+ C38H53N2O4+ IYYLKQKRTJZEOV InChI=1S/C38H52N2O4/c1-3-5-10-28-38-19-13-25(32(33(38)35(42)44-28)37(17-8-9-18-37)23-14-20-40-29(39)21-23)24-11-12-26-27(43-34(41)30(26)31(24)38)22-36(4-2)15-6-7-16-36/h10,22-25,29,31,40H,3-9,11-21,39H2,1-2H3 12-[1-(2-Aminopiperidin-1-ium-4-yl)cyclopentyl]-16-butylidene-6-[(1-ethylcyclopentyl)methylidene]-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione CCCC=C1C23CCC(C4C2C5=C(CC4)C(=CC6(CCCC6)CC)OC5=O)C(=C3C(=O)O1)C7(CCCC7)C8CCNC(C8)N 7.800 162810657;162810658;162810659;162810660 COCONUT:(CNP0058361);SUPERNATURAL:(SN0006085);PUBCHEM:(162810657 162810658 162810659 162810660) 3145730 601.400 957 15.955 731137243225311916 731118114720102570 13128 +1 1 0.078 0.078 -261.694 1.000 1.000 147.206 C30H41NO4 [M + H]+ C30H42NO4+ SNYCWGHJSHSPOD InChI=1S/C30H41NO4/c1-26(2)11-12-30(25(34)35)10-7-18-23(19(30)15-26)20(32)13-22-28(18,5)9-8-21-27(3,4)24(33)17(16-31)14-29(21,22)6/h14,18-19,21-23H,7-13,15H2,1-6H3,(H,34,35) 11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid CC1(CCC2(CCC3C(C2C1)C(=O)CC4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C(=O)O)C 6.200 143880624 PUBCHEM:(143880624) 2 480.311 957 15.956 731137263907425168 731118114757851310 13129 +1 1 0.017 0.017 -650.144 1.000 1.000 98.964 C40H74N2O2 [M + Na]+ C40H74N2NaO2+ RHTUFTVIAUFAFS InChI=1S/C40H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-36-42(39)37-38-44-40(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3 2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl (Z)-octadec-9-enoate CCCCCCCCC=CCCCCCCCC1=NCCN1CCOC(=O)CCCCCCCC=CCCCCCCCC 14.300 6365830;6432938;3019087;99119881 NORMAN:(NS00059394);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6365830 6432938 3019087 99119881);DSSTox:(DTXSID901120355) 137506324482 637.567 957 15.957 731137222195071509 731118114799794354 13130 +1 1 -Infinity -Infinity -383.474 0.999 0.948 64.461 C33H65N5O6 [M + H]+ C33H66N5O6+ PRTJXYPPTQSNHW InChI=1S/C33H65N5O6/c1-30(2,3)26-37-16-14-34-13-15-36(23-27(39)42-31(4,5)6)20-17-35(18-21-37)19-22-38(24-28(40)43-32(7,8)9)25-29(41)44-33(10,11)12/h34H,13-26H2,1-12H3 Tert-butyl 2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate CC(C)(C)CN1CCNCCN(CCN(CC1)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C 4.200 122492643 PUBCHEM:(122492643) 2 628.500 957 15.957 731137265534815144 731118114845931702 13131 +1 1 0.423 0.423 -235.124 1.000 1.000 155.880 C39H74NO8P [M + H]+ C39H75NO8P+ FTCITDHJQWUTEF InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(41)45-31-37(32-47-49(43,44)46-28-27-40)48-39(42)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37H,3-32,40H2,1-2H3,(H,43,44) 1,2-di-(9R, 10S-methylene-hexadecanoyl)-sn-glycero-3-phosphoethanolamine CCCCCCC1CC1CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC2CC2CCCCCC 9.800 102515053;102515054;131841376 MiMeDB:(MMDBc0030438);METACYC:(CPD0-2216);LIPIDMAPS:(LMGP02011269);PUBCHEM:(102515053 102515054 131841376) 3221227522 716.522 958 15.958 731137237198096994 731118114887874746 13132 +1 1 0.025 0.025 -650.532 1.000 0.999 144.666 C43H85NO10 [M + Na]+ C43H85NNaO10+ HADOFAISKHWILI InChI=1S/C43H85NO10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(47)42(52)44-35(33-53-43-41(51)40(50)39(49)38(32-45)54-43)37(48)31-34(46)29-27-25-23-21-19-14-12-10-8-6-4-2/h34-41,43,45-51H,3-33H2,1-2H3,(H,44,52) N-(3,5-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl)-2-hydroxynonadecanamide CCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CC(CCCCCCCCCCCCC)O)O)O 11.300 163060477;163060478 COCONUT:(CNP0349817);SUPERNATURAL:(SN0120018);PUBCHEM:(163060477 163060478);LOTUS:(Q111726917) 271581186 798.609 958 15.959 731137270433762236 731118114971760830 13133 +1 2 0.062 0.062 -358.188 0.218 0.201 62.846 C34H41N3O9 [M + H]+ C34H42N3O9+ BDBVUILDUOXWIN InChI=1S/C34H41N3O9/c1-19-15-23-29(37-33(42)22-11-7-6-8-12-22)25(38)18-24(31(23)41)36-28(39)14-10-9-13-26(44-4)32(46-34(35)43)21(3)17-20(2)30(40)27(16-19)45-5/h6-14,17-20,26-27,30,32,40H,15-16H2,1-5H3,(H2,35,43)(H,36,39)(H,37,42) [(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-10,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate CC1CC(C(C(C=C(C(C(C=CC=CC(=O)NC2=CC(=O)C(=C(C1)C2=O)NC(=O)C3=CC=CC=C3)OC)OC(=O)N)C)C)O)OC 2.500 58590943 PUBCHEM:(58590943) 2 636.290 958 15.961 731137278214196275 731118115017898178 13135 +1 1 0.058 0.058 -134.195 1.000 1.000 152.300 C26H49NO [M + H]+ C26H50NO+ ISPMKIASWDCPJG InChI=1S/C26H49NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(5-2)26(28)27-6-3/h5-6H,4,7-24H2,1-3H3 (2E)-N,2-di(ethylidene)docosanamide CCCCCCCCCCCCCCCCCCCCC(=CC)C(=O)N=CC 11.200 166515128 PUBCHEM:(166515128) 2 392.389 958 15.962 731137322858368405 731118115059841222 13136 +1 2 0.017 0.017 -377.944 0.233 0.279 43.449 C30H42N6O8 [M + Na]+ C30H42N6NaO8+ RQGNRNMFFYRBSR InChI=1S/C30H42N6O8/c1-17(2)23(35-28(40)44-29(3,4)5)27(39)42-24-20(14-41-22(37)13-18-9-7-6-8-10-18)43-30(15-31,25(24)38)21-12-11-19-26(32)33-16-34-36(19)21/h11-12,16-18,20,23-25,38H,6-10,13-14H2,1-5H3,(H,35,40)(H2,32,33,34) [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate CC(C)C(C(=O)OC1C(OC(C1O)(C#N)C2=CC=C3N2N=CN=C3N)COC(=O)CC4CCCCC4)NC(=O)OC(C)(C)C 4.000 166530964 PUBCHEM:(166530964) 2 637.293 958 15.963 731137334870855171 731118115101784266 13137 +1 1 0.008 0.008 -493.052 1.000 0.040 28.687 C46H74N2O4 [M + H]+ C46H75N2O4+ IZVNDIOAYNHWDH InChI=1S/C46H74N2O4/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)35-47-43(39-31-25-33-51-39)41-42(45(47)49)44(40-32-26-34-52-40)48(46(41)50)36-38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h25-26,31-34,37-38,45,49H,5-24,27-30,35-36H2,1-4H3 3,6-bis(furan-2-yl)-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one CCCCCCCCC(CCCCCC)CN1C(C2=C(N(C(=O)C2=C1C3=CC=CO3)CC(CCCCCC)CCCCCCCC)C4=CC=CO4)O 15.200 135211579 PUBCHEM:(135211579) 2 719.573 958 15.964 731137244789787320 731118115202447570 13139 +1 1 0.171 0.171 -475.118 0.868 0.836 20.241 C36H42O10 [M + K]+ C36H42KO10+ FOGQAGLJUKZQEX InChI=1S/C36H42O10/c1-14(7-25(38)44-5)12-35(43)22-10-21(22)33(3)23(35)11-20-18(13-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(4)27(17)28(36)26(29(39)30(34)40)15(2)31(41)45-6/h7,16,19,21-24,28,30,37,40,43H,8-13H2,1-6H3 Shizukaol C CC(=CC(=O)OC)CC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O 1.800 77916084;70698108 COCONUT:(CNP0085256);TeroMol:(TKC157007);CHEBI:(69784);SUPERNATURAL:(SN0091097);PUBCHEM:(77916084 70698108);LOTUS:(Q110172855 Q27138126) 279969826 673.243 958 15.964 731137283423521877 731118115143727310 13138 +1 1 0.165 0.165 -271.649 1.000 0.990 33.131 C36H42O10 [M + Na]+ C36H42NaO10+ FOGQAGLJUKZQEX InChI=1S/C36H42O10/c1-14(7-25(38)44-5)12-35(43)22-10-21(22)33(3)23(35)11-20-18(13-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(4)27(17)28(36)26(29(39)30(34)40)15(2)31(41)45-6/h7,16,19,21-24,28,30,37,40,43H,8-13H2,1-6H3 Shizukaol C CC(=CC(=O)OC)CC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O 1.800 77916084;70698108 COCONUT:(CNP0085256);TeroMol:(TKC157007);CHEBI:(69784);SUPERNATURAL:(SN0091097);PUBCHEM:(77916084 70698108);LOTUS:(Q110172855 Q27138126) 279969826 657.269 958 15.966 731137325467225518 731118115244390614 13140 +1 1 0.175 0.175 -220.897 1.000 0.966 55.201 C36H42O10 [M + H]+ C36H43O10+ FOGQAGLJUKZQEX InChI=1S/C36H42O10/c1-14(7-25(38)44-5)12-35(43)22-10-21(22)33(3)23(35)11-20-18(13-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(4)27(17)28(36)26(29(39)30(34)40)15(2)31(41)45-6/h7,16,19,21-24,28,30,37,40,43H,8-13H2,1-6H3 Shizukaol C CC(=CC(=O)OC)CC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O 1.800 77916084;70698108 COCONUT:(CNP0085256);TeroMol:(TKC157007);CHEBI:(69784);SUPERNATURAL:(SN0091097);PUBCHEM:(77916084 70698108);LOTUS:(Q110172855 Q27138126) 279969826 635.287 958 15.967 731137248514329304 731118115315693786 13141 +1 5 0.057 0.057 -682.778 0.011 0.014 10.999 C27H41N9O8 [M + K]+ C27H41KN9O8+ LAROZEWEPNAWMD InChI=1S/C27H41N9O8/c28-10-2-1-4-18-24(42)34-17(5-3-11-31-27(29)30)23(41)32-14-21(38)33-20(13-22(39)40)26(44)36-19(25(43)35-18)12-15-6-8-16(37)9-7-15/h6-9,17-20,37H,1-5,10-14,28H2,(H,32,41)(H,33,38)(H,34,42)(H,35,43)(H,36,44)(H,39,40)(H4,29,30,31) cyclo[Arg-Gly-Asp-D-Tyr-Lys] C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCCCN)CC2=CC=C(C=C2)O)CC(=O)O -5.000 22134139;129626570;134692682;124224278;129274174;11157853;44482105;132837599 BloodExposome:(11157853);PUBCHEM:(22134139 129626570 134692682 124224278 129274174 11157853 44482105 132837599);PUBMED 4194370 658.273 958 15.968 731137242403228319 731118115361831134 13142 +1 1 0.050 0.050 -540.407 0.999 0.993 76.727 C34H45NO8 [M + K]+ C34H45KNO8+ HRJWSEPIRZRGCL InChI=1S/C34H45NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40) 3-[[(1R,3S)-3-carboxycyclohexyl]carbamoyl]-4-[3-[4-(4-cyclohexyloxybutoxy)phenyl]propoxy]benzoic acid C1CCC(CC1)OCCCCOC2=CC=C(C=C2)CCCOC3=C(C=C(C=C3)C(=O)O)C(=O)NC4CCCC(C4)C(=O)O 6.200 95065835;95065836;95065837;91523600;10438479 PUBCHEMANNOTATIONBIO:(null);CHEBI:(183900);MESH:(10438479 91523600);PUBCHEM:(95065835 95065836 95065837 91523600 10438479);DSSTox:(DTXSID80439859);PUBMED:(null) 137455730790 634.280 958 15.968 731137285554228320 731118115407968482 13143 +1 1 0.171 0.171 -149.391 1.000 1.000 75.940 C21H39NO2 [M + H]+ C21H40NO2+ OBSBCDBDDVFGCU InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20-23/h7-8,10-11,23H,2-6,9,12-20H2,1H3,(H,22,24) (9Z,12Z)-N-(2-hydroxyethyl)nonadeca-9,12-dienamide CCCCCCC=CCC=CCCCCCCCC(=O)NCCO 6.200 164361817 PUBCHEM:(164361817) 2 338.306 958 15.970 731137286414060651 731118115647043818 13145 +1 1 0.230 0.249 -151.485 1.000 1.000 121.790 C26H47NO [M + H]+ C26H48NO+ KDMZDJSBTQFEKT InChI=1S/C26H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25(2)3/h14-15,20-23,25H,4-13,16-19,24H2,1-3H3,(H,27,28) N-(2-methylpropyl)docosa-2,4,10-trienamide CCCCCCCCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 10.000 6443229;131751108;188461 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0230941);HMDB:(HMDB0030953);SUPERNATURAL:(SN0182667);FooDB:(FDB002931);PUBCHEM:(6443229 131751108 188461);DSSTox:(DTXSID601208007);PUBCHEMANNOTATIONDRUG:(null) 138029301770 390.374 958 15.973 731137374389587831 731118115684792558 13147 +1 1 0.452 0.452 -119.456 1.000 1.000 154.012 C26H39NO [M + H]+ C26H40NO+ JUMJHELVPBEFME InChI=1S/C26H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(28)27-24-21-22-25-27/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-25H2,1H3 4,7,10,13,16,19-Docosahexaenoic acid, pyrrolidide CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CCCC1 6.600 91705072 PUBCHEM:(91705072) 2 382.311 958 15.974 731137291623386279 731118115726735602 13148 +1 1 0.078 0.078 -239.965 1.000 1.000 155.915 C32H48N2O2 [M + H]+ C32H49N2O2+ QRRZAKFYWBRJNH InChI=1S/C32H48N2O2/c1-3-31(27-13-11-15-29(35)23-27)17-5-7-19-33(25-31)21-9-10-22-34-20-8-6-18-32(4-2,26-34)28-14-12-16-30(36)24-28/h11-16,23-24,35-36H,3-10,17-22,25-26H2,1-2H3 3-[(3S)-3-ethyl-1-[4-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]butyl]azepan-3-yl]phenol CCC1(CCCCN(C1)CCCCN2CCCCC(C2)(CC)C3=CC(=CC=C3)O)C4=CC(=CC=C4)O 7.300 24827413 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(24827413);PUBMED:(null) 16777282 493.379 958 15.974 731137259255941948 731118115764484342 13149 +1 1 0.520 0.588 -118.182 1.000 1.000 171.461 C24H41NO [M + H]+ C24H42NO+ SVGIWYPVOLFGAQ InChI=1S/C24H41NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3)24(26)25-22-5-2/h9-10,12-13,15-16,18-19,23H,4-8,11,14,17,20-22H2,1-3H3,(H,25,26) N-propyl alpha-methyl arachidonoyl amine CCCCCC=CCC=CCC=CCC=CCCC(C)C(=O)NCCC 7.500 5283416 LIPIDMAPS:(LMFA08020033);PUBCHEM:(5283416);PUBMED:(null) 2147483714 360.326 958 15.975 731137260384209776 731118115806427386 13150 +1 1 0.981 0.981 -11.276 1.000 1.000 232.812 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 958 15.975 731137261487311743 731118115856759038 13151 +1 1 0.008 0.008 -206.915 1.000 1.000 58.737 C42H70N2O2 [M + H]+ C42H71N2O2+ OFDJEVLBPLLLMM InChI=1S/C42H70N2O2/c1-29(39(9,10)11)35(33(41(15,16)17)25-27-37(3,4)5)45-43-31-21-23-32(24-22-31)44-46-36(30(2)40(12,13)14)34(42(18,19)20)26-28-38(6,7)8/h21-26,35-36H,1-2,27-28H2,3-20H3 2,5-Cyclohexadiene-1,4-dione bis[O-[1-[1-(tert-butyl)ethenyl]-2-(tert-butyl)-5,5-dimethyl-2-hexenyl]oxime] CC(C)(C)CC=C(C(C(=C)C(C)(C)C)ON=C1C=CC(=NOC(C(=C)C(C)(C)C)C(=CCC(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C 15.600 101684242 PUBCHEM:(101684242) 2 635.552 959 15.978 731137239207168634 731118115898702082 13152 +1 1 0.554 0.554 -76.111 1.000 1.000 215.971 C21H35NO [M + H]+ C21H36NO+ OVIAKACTZLFBOR InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h7-8,12-13,15,18H,2-6,9-11,14,16-17,19-20H2,1H3 (2E,4E)-1-piperidin-1-ylhexadeca-2,4,9-trien-1-one CCCCCCC=CCCCC=CC=CC(=O)N1CCCCC1 6.400 155293300 NORMAN:(NS00097087);SUPERNATURAL:(SN0276190);PUBCHEM:(155293300) 1310722 318.280 959 15.978 731137335688744465 731118115949033734 13153 +1 1 0.057 0.057 -418.646 1.000 1.000 162.125 C34H50N2O2 [M + H]+ C34H51N2O2+ YGWGLTKJAUDPSS InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1 CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C 0.000 SUPERNATURAL:(SN0450068) 1048576 519.395 959 15.982 731137341359443530 731118116037114126 13155 +1 1 0.924 0.964 -16.500 1.000 1.000 184.053 C23H37NO [M + H]+ C23H38NO+ ZIEPIRVCAKINMK InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,9,12-tetraen-1-one CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1 6.800 156602813;75528923 COCONUT:(CNP0087010);SUPERNATURAL:(SN0471026);PUBCHEM:(156602813 75528923) 3145730 344.295 959 15.983 731137242612943527 731118116079057170 13156 +1 1 0.097 0.097 -463.852 1.000 0.800 26.780 C47H74N2O4 [M + H]+ C47H75N2O4+ JKBKLSPGEHMFRH InChI=1S/C47H74N2O4/c1-44(2,3)36-28-34(29-37(42(36)52)45(4,5)6)16-18-40(50)48-24-20-32(21-25-48)14-13-15-33-22-26-49(27-23-33)41(51)19-17-35-30-38(46(7,8)9)43(53)39(31-35)47(10,11)12/h28-33,52-53H,13-27H2,1-12H3 3-(3,5-Ditert-butyl-4-hydroxyphenyl)-1-[4-[3-[1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]propan-1-one CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)N2CCC(CC2)CCCC3CCN(CC3)C(=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C 12.100 154118815 PUBCHEM:(154118815) 2 731.573 959 15.986 731137246975019714 731118116121000214 13157 +1 1 0.438 0.438 -270.522 0.997 0.899 82.833 C33H40O10 [M + H]+ C33H41O10+ RWHXGCJPMSMUMM InChI=1S/C33H40O10/c1-16(2)29(37)43-28-20-13-19-21(9-11-32(6)22(19)14-23(35)42-27(32)18-10-12-40-15-18)33(7,26(20)36)25(31(28,4)5)24(30(38)39-8)41-17(3)34/h10,12-13,15,20-22,24-25,27-28H,1,9,11,14H2,2-8H3 CC(=C)C(=O)OC1C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)C(C(=O)OC)OC(=O)C)C 4.100 163113279;163113280 COCONUT:(CNP0433827);SUPERNATURAL:(SN0336973);PUBCHEM:(163113279 163113280) 3145730 597.271 959 15.986 731137271742385106 731118116158748954 13158 +1 1 0.042 0.042 -553.320 1.000 1.000 159.579 C28H39NO3 [M + K]+ C28H39KNO3+ SVYIMXYKHRBHSG InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3 Terpendole E CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C 5.300 163040841;163040842;124203897;59187070;97290199;10094631;46217345;73154040;11960557;44444940 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0321701);TeroMol:(TKC122950 TKC121164);METACYC:(CPD-16956);CHEBI:(138863);SUPERNATURAL:(SN0356810);KEGG:(C20536);MESH:(10094631);PUBCHEM:(163040841 163040842 124203897 59187070 97290199 10094631 46217345 73154040 11960557 44444940);LOTUS:(Q76415103 Q104197720 Q105262535 Q105262536);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SVYIMXYKHRBHSG-UHFFFAOYSA-N) 330303862 476.257 959 15.987 731137253522328321 731118116305549602 13162 +1 1 0.087 0.087 -446.010 1.000 0.998 15.605 C48H74N2O4 [M + Na]+ C48H74N2NaO4+ FVKFWYAFUVYQHA InChI=1S/C48H74N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-43(51)49-41-37-38-42(46-45(41)47(53)39-33-31-32-34-40(39)48(46)54)50-44(52)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,37-38H,3-30,35-36H2,1-2H3,(H,49,51)(H,50,52) N-[4-(heptadecanoylamino)-9,10-dioxoanthracen-1-yl]heptadecanamide CCCCCCCCCCCCCCCCC(=O)NC1=C2C(=C(C=C1)NC(=O)CCCCCCCCCCCCCCCC)C(=O)C3=CC=CC=C3C2=O 18.100 118218129 PUBCHEM:(118218129) 2 765.554 959 15.987 731137253677517577 731118116343298342 13163 +1 1 0.178 0.178 -345.506 1.000 0.993 36.109 C32H50N2O3 [M + H]+ C32H51N2O3+ RBIDYCPUDOTAEU InChI=1S/C32H50N2O3/c1-5-9-21-33(22-10-6-2)23-24-34(27-28-13-17-30(18-14-28)36-25-11-7-3)32(35)29-15-19-31(20-16-29)37-26-12-8-4/h13-20H,5-12,21-27H2,1-4H3 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide CCCCN(CCCC)CCN(CC1=CC=C(C=C1)OCCCC)C(=O)C2=CC=C(C=C2)OCCCC 7.900 60081261 PUBCHEM:(60081261) 2 511.390 959 15.987 731137272409279455 731118116267800862 13159 +1 1 0.009 0.009 -506.877 1.000 0.897 82.719 C48H74N2O4 [M + H]+ C48H75N2O4+ YUUREBLGWGNVAU InChI=1S/C48H74N2O4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)50-42-44-54-46-45-53-43-41-49-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36H,3-4,9-10,15-16,21,23,26,29,32,35,37-46H2,1-2H3,(H,49,51)(H,50,52) (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCOCCOCCNC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC 10.800 140612578 PUBCHEM:(140612578) 2 743.572 959 15.988 731137274900696055 731118116381047082 13164 +1 1 0.287 0.287 -388.131 1.000 1.000 176.420 C28H39NO3 [M + H]+ C28H40NO3+ BLUHHIKWCCCMLQ InChI=1S/C28H39NO3/c1-3-4-5-6-7-10-18-25-19-14-13-16-24(2)17-15-21-27(31)23-26(30)20-11-8-9-12-22-28(32)29-25/h5-17,20,22,25-27,30-31H,3-4,18-19,21,23H2,1-2H3,(H,29,32) Jbir-150 CCCC=CC=CCC1CC=CC=C(C=CCC(CC(C=CC=CC=CC(=O)N1)O)O)C 6.200 162816232;162816233;139589500 COCONUT:(CNP0073546);SUPERNATURAL:(SN0029037);PUBCHEM:(162816232 162816233 139589500);LOTUS:(Q104938178 Q103816844) 271581186 438.301 959 15.989 731137256189905709 731118116427184430 13165 +1 1 0.320 0.320 -283.877 1.000 1.000 23.602 C42H80NO8P [M + H]+ C42H81NO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 758.570 959 15.991 731137322640264594 731118116506876214 13167 +1 1 -Infinity -Infinity -238.777 1.000 1.000 71.700 C17H36FNO2 [M + Na]+ C17H36FNNaO2+ XXSXWBBEUPLNPW InChI=1S/C17H36FNO2/c18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(19,15-20)16-21/h20-21H,1-16,19H2 2-Amino-2-(14-fluorotetradecyl)propane-1,3-diol C(CCCCCCCF)CCCCCCC(CO)(CO)N 4.400 21849378 PUBCHEM:(21849378) 2 328.262 960 15.996 731137253325196027 731118116544624954 13168 +1 1 0.012 0.012 -313.738 1.000 1.000 98.737 C21H45N5O4 [M + H]+ C21H46N5O4+ FRTSTNKQNXREKF InChI=1S/C21H45N5O4/c1-5-23-9-10-24(6-2)12-15-26(20-21(27)22-8-7-18-28-3)16-14-25(13-11-23)17-19-30-29-4/h5-20H2,1-4H3,(H,22,27) 2-[4,7-diethyl-10-(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-methoxypropyl)acetamide CCN1CCN(CCN(CCN(CC1)CCOOC)CC(=O)NCCCOC)CC 0.300 20707255 PUBCHEM:(20707255) 2 432.356 960 15.996 731137255023889176 731118116586567998 13169 +1 1 -Infinity -Infinity -371.391 1.000 0.946 66.204 C27H54N8O7 [M + H]+ C27H55N8O7+ XBGHHBPOITUYMJ InChI=1S/C27H54N8O7/c28-7-3-6-23(5-1-2-9-30-10-4-8-29)31-24(36)19-32-11-13-33(20-25(37)38)15-17-35(22-27(41)42)18-16-34(14-12-32)21-26(39)40/h23,30H,1-22,28-29H2,(H,31,36)(H,37,38)(H,39,40)(H,41,42) 2-[4-[2-[[1-Amino-8-(3-aminopropylamino)octan-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid C1CN(CCN(CCN(CCN1CC(=O)NC(CCCCNCCCN)CCCN)CC(=O)O)CC(=O)O)CC(=O)O -8.700 24861337 PUBCHEM:(24861337) 2 603.416 960 15.999 731137273038425067 731118116628511042 13170 +1 1 0.077 0.144 -351.770 1.000 0.007 27.213 C42H82NO8P [M + H]+ C42H83NO8P+ YGJFBNYJQXQTMU InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1 1-dodecanoyl-2-(11Z-docosenoyl)-glycero-3-phosphocholine CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC 13.700 52922152;52922153 MiMeDB:(MMDBc0045457);CHEBI:(178449);LIPIDMAPS:(LMGP01011335);PUBCHEM:(52922152 52922153) 3221225506 760.581 960 16.000 731137254654790414 731118116670454086 13171 +1 1 0.034 0.034 -234.890 1.000 1.000 23.974 C21H45N5O4 [M + Na]+ C21H45N5NaO4+ LZYKBXUABCXRPL InChI=1S/C21H45N5O4/c1-2-3-14-28-16-18-30-19-17-29-15-4-5-25-21(27)20-26-12-10-23-8-6-22-7-9-24-11-13-26/h22-24H,2-20H2,1H3,(H,25,27) N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide CCCCOCCOCCOCCCNC(=O)CN1CCNCCNCCNCC1 -0.700 71134730 PUBCHEM:(71134730) 2 454.338 960 16.002 731137255418153758 731118116800477518 13173 +1 1 0.021 0.021 -534.079 1.000 1.000 179.114 C30H53NO3 [M + H]+ C30H54NO3+ FFRJSKDVDFPYMM InChI=1S/C30H52NO3/c1-20(8-7-15-30(6)31(33)27(2,3)19-34-30)24-11-12-25-23-10-9-21-18-22(32)13-16-28(21,4)26(23)14-17-29(24,25)5/h20-26,32H,7-19H2,1-6H3/q-1 (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-(2,4,4-trimethyl-3-oxido-1,3-oxazolidin-2-yl)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol CC(CCCC1(N(C(CO1)(C)C)[O-])C)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C 7.700 53461980;125890 MESH:(125890);PUBCHEM:(53461980 125890);DSSTox:(DTXSID20914610);PUBMED:(null) 137438953542 476.410 960 16.003 731137282676935758 731118116901140818 13174 +1 1 0.134 0.275 -343.837 1.000 1.000 19.644 C42H78NO8P [M + H]+ C42H79NO8P+ RHYONYKZQNAHFM InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,18-21,40H,6-11,13,15-17,22-39H2,1-5H3/p+1 [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)OCC[N+](C)(C)C 12.100 134763806;134763807;52922599;52922600 LIPIDMAPS:(LMGP01011560);PUBCHEM:(134763806 134763807 52922599 52922600) 2147483650 756.554 960 16.003 731137255699172129 731118117077301590 13175 +1 1 0.110 0.300 -202.483 1.000 1.000 182.267 C21H37NO [M + H]+ C21H38NO+ BFGAOVWMEHPBAM InChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20(2)23-21/h7-8,10-11,20H,3-6,9,12-19H2,1-2H3 2-(8,11-Heptadecadienyl)-5-methyl-2-oxazoline CCCCCC=CCC=CCCCCCCCC1=NCC(O1)C 7.000 5385583;101157 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5385583 101157) 67108866 320.295 960 16.004 731137256118602531 731118117136021850 13176 +1 1 0.014 0.014 -170.804 1.000 1.000 24.419 C28H46O3 [M + Na]+ C28H46NaO3+ SUUQQKHQTOSJCI InChI=1S/C28H46O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h6,11-12,19,23-26,29-31H,7-10,13-18H2,1-5H3 (1R,3R)-5-[2-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-ethylidenecyclohexane-1,3-diol CC=C1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC1O)O 5.000 101096994;9845601;10113545;60115216;90691236;10950060;10972055;91188621;44341599;44341838 CHEBI:(185599);LIPIDMAPS:(LMST03020628 LMST03020629);PUBCHEM:(101096994 9845601 10113545 60115216 90691236 10950060 10972055 91188621 44341599 44341838);PUBMED:(null) 2147483746 453.335 960 16.004 731137256177322793 731118117417040226 13178 +1 1 0.051 0.051 -127.940 1.000 1.000 219.026 C28H46O3 [M + H]+ C28H47O3+ SUUQQKHQTOSJCI InChI=1S/C28H46O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h6,11-12,19,23-26,29-31H,7-10,13-18H2,1-5H3 (1R,3R)-5-[2-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-ethylidenecyclohexane-1,3-diol CC=C1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC1O)O 5.000 101096994;9845601;10113545;60115216;90691236;10950060;10972055;91188621;44341599;44341838 CHEBI:(185599);LIPIDMAPS:(LMST03020628 LMST03020629);PUBCHEM:(101096994 9845601 10113545 60115216 90691236 10950060 10972055 91188621 44341599 44341838);PUBMED:(null) 2147483746 431.353 960 16.004 731137258136062775 731118117328959838 13177 +1 1 0.496 0.779 -88.239 1.000 1.000 135.027 C20H35NO [M + H]+ C20H36NO+ LTXZBFZNTPANLC InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h6-7,14-17,19H,4-5,8-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4,12-trienamide CCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 6.700 163086912 COCONUT:(CNP0400629);SUPERNATURAL:(SN0215335);PUBCHEM:(163086912) 3145730 306.280 960 16.004 731137259364993873 731118117475760486 13179 +1 1 0.020 0.026 -402.634 0.970 0.188 102.929 C27H56O6 [M + H]+ C27H57O6+ BEFCFHXWGFFZJM InChI=1S/C27H56O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-31-24-26(2)33-25-27(3)32-23-22-30-21-20-29-19-17-28/h26-28H,4-25H2,1-3H3 2-[2-[2-[1-(1-Pentadecoxypropan-2-yloxy)propan-2-yloxy]ethoxy]ethoxy]ethanol CCCCCCCCCCCCCCCOCC(C)OCC(C)OCCOCCOCCO 6.900 139594309 NORMAN:(NS00095257);PUBCHEM:(139594309) 262146 477.414 960 16.004 731137259314662216 731118117521897834 13180 +1 1 0.087 0.087 -188.688 0.797 0.014 8.576 C28H46O3 [M + K]+ C28H46KO3+ SUUQQKHQTOSJCI InChI=1S/C28H46O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h6,11-12,19,23-26,29-31H,7-10,13-18H2,1-5H3 (1R,3R)-5-[2-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-ethylidenecyclohexane-1,3-diol CC=C1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC1O)O 5.000 101096994;9845601;10113545;60115216;90691236;10950060;10972055;91188621;44341599;44341838 CHEBI:(185599);LIPIDMAPS:(LMST03020628 LMST03020629);PUBCHEM:(101096994 9845601 10113545 60115216 90691236 10950060 10972055 91188621 44341599 44341838);PUBMED:(null) 2147483746 469.309 960 16.007 731137259469851491 731118117635144050 13183 +1 1 0.478 0.478 -112.577 1.000 1.000 136.199 C21H39NO [M + H]+ C21H40NO+ UAHKJTAJNWDPOC InChI=1S/C21H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)22-20-4-2/h4,11-12H,2-3,5-10,13-20H2,1H3,(H,22,23) N-Allyloleic amide CCCCCCCCC=CCCCCCCCC(=O)NCC=C 7.700 5894025;10805746;277328 PUBCHEM:(5894025 10805746 277328);PUBMED:(null) 66 322.311 960 16.007 731137259444685653 731118117677087094 13184 +1 1 0.589 0.589 -114.954 1.000 1.000 110.801 C19H35NO [M + H]+ C19H36NO+ JHTMREUWFVSSNP InChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h13,16H,2-12,14-15,17-18H2,1H3 1-[(E)-2-Tetradecenoyl]piperidine CCCCCCCCCCCC=CC(=O)N1CCCCC1 6.700 91715829 PUBCHEM:(91715829);PUBMED:(null) 66 294.280 960 16.008 731137259797007214 731118117719030138 13185 +1 1 0.977 0.977 -54.843 1.000 1.000 91.353 C18H19NO3 [M + H]+ C18H20NO3+ CUTSGEORQNCXRC InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2 7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4,6-trien-1-one C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 3.380 73098580;11781469 COCONUT:(CNP0268272);SUPERNATURAL:(SN0056166);PUBCHEM:(73098580 11781469);LOTUS:(Q104970498 Q104970499) 271581186 298.144 961 16.009 731137515234317290 731118117760973182 13186 +1 1 0.398 0.398 -121.034 1.000 1.000 146.708 C24H37NO [M + H]+ C24H38NO+ JZEKLPLXPWAQPT InChI=1S/C24H37NO/c1-4-6-7-13-16-19-23(3)20-17-14-11-9-8-10-12-15-18-21-24(26)25-22-5-2/h2,9-12,16-17,19-20,23H,4,6-8,13-15,18,21-22H2,1,3H3,(H,25,26) (5Z,8Z,11Z,13S,14Z)-13-methyl-N-prop-2-ynylicosa-5,8,11,14-tetraenamide CCCCCC=CC(C)C=CCC=CCC=CCCCC(=O)NCC#C 6.500 145970762 PUBCHEM:(145970762);PUBMED:(null) 66 356.295 961 16.009 731137277291449373 731118117802916226 13187 +1 1 0.381 0.381 -235.371 1.000 1.000 21.418 C27H39NO3 [M + Na]+ C27H39NNaO3+ CLEXYFLHGFJONT InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3 Jervine CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1 2.900 118701031;154831907;58682583;124750348;124750349;124750350;124750351;67477535;6713724;53298706;5351500;137704850;23933990;102004823;162903886;162903887;162903888;162903889;162903890;125463336;6093180;6432450;146158955;16760115;16760526;56776301;92460823;3246024;10320220;99720890;99720891;99720892;99720893;93090087;93090088;93090089;93090090;1550971;45039618;92966491;10098;46705;222153;12043610;1154424;12304714;1315389;117989078;133556255;133688613;11861123;11891239;11891240;11891241;11891242;11891243;11891244;11891245;11891246;90488967;71038385;71158052;138107670 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0253731);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(10098);SUPERNATURAL:(SN0048749);HSDB:(469-59-0);MESH:(10098);PUBCHEM:(118701031 154831907 58682583 124750348 124750349 124750350 124750351 67477535 6713724 53298706 5351500 137704850 23933990 102004823 162903886 162903887 162903888 162903889 162903890 125463336 6093180 6432450 146158955 16760115 16760526 56776301 92460823 3246024 10320220 99720890 99720891 99720892 99720893 93090087 93090088 93090089 93090090 1550971 45039618 92966491 10098 46705 222153 12043610 1154424 12304714 1315389 117989078 133556255 133688613 11861123 11891239 11891240 11891241 11891242 11891243 11891244 11891245 11891246 90488967 71038385 71158052 138107670);GNPS:(CCMSLIB00000850657);COCONUT:(CNP0172186);NORMAN:(NS00009537 NS00098514);CHEBI:(6088);KEGG:(C10811);DSSTox:(DTXSID70895026);LOTUS:(Q104888980 Q104888979 Q3278036 Q104963316);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CLEXYFLHGFJONT-UHFFFAOYSA-N) 137832436606 448.283 961 16.010 731137272186981341 731118117882608006 13188 +1 1 0.155 0.155 -275.489 1.000 1.000 36.773 C28H55N5O4 [M + H]+ C28H56N5O4+ ZHXMOHGSCCLPTR InChI=1S/C28H55N5O4/c29-19-12-6-4-2-1-3-5-10-17-26(35)32-25(22-34)28(37)33-24(16-11-13-20-30)27(36)31-21-18-23-14-8-7-9-15-23/h23-25,34H,1-22,29-30H2,(H,31,36)(H,32,35)(H,33,37) 11-amino-N-[(1S)-2-[[(1S)-5-amino-1-(2-cyclohexylethylcarbamoyl)pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]undecanamide C1CCC(CC1)CCNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CCCCCCCCCCN 3.600 462476 PUBCHEM:(462476);PUBMED:(null) 66 526.432 961 16.013 731137518224856060 731118117920356746 13190 +1 2 0.070 0.070 -202.931 0.420 0.756 58.146 C24H42N2O3 [M + Na]+ C24H42N2NaO3+ BORIYMJBLIMJGU InChI=1S/C24H42N2O3/c1-5-9-11-15-19-25(7-3)23-27-21-17-13-14-18-22(21)28-24(29-23)26(8-4)20-16-12-10-6-2/h13-14,17-18,23-24H,5-12,15-16,19-20H2,1-4H3 2-N,4-N-diethyl-2-N,4-N-dihexyl-1,3,5-benzotrioxepine-2,4-diamine CCCCCCN(CC)C1OC(OC2=CC=CC=C2O1)N(CC)CCCCCC 7.500 139952620 PUBCHEM:(139952620) 2 429.310 961 16.014 731137289849195655 731118117974882702 13191 +1 1 0.054 0.054 -504.708 1.000 1.000 40.080 C32H57NO3 [M + H]+ C32H58NO3+ FGNLLFHYCHBUIA InChI=1S/C32H57NO3/c1-7-12-14-30(10-4)24-33(25-31(11-5)15-13-8-2)20-21-34-26-28(6)36-23-22-35-27-32-18-16-29(9-3)17-19-32/h9,16-19,28,30-31H,3,7-8,10-15,20-27H2,1-2,4-6H3 N-[2-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]propoxy]ethyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine CCCCC(CC)CN(CCOCC(C)OCCOCC1=CC=C(C=C1)C=C)CC(CC)CCCC 8.800 58516529 PUBCHEM:(58516529) 2 504.442 961 16.015 731137516249338869 731118118016825746 13192 +1 1 0.993 0.993 -125.605 1.000 1.000 161.457 C27H39NO3 [M + H]+ C27H40NO3+ KXZKYCRWMZGOMF InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29) Brachystamide D CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 8.400 5315491;6324843;78384608 COCONUT:(CNP0158107);SUPERNATURAL:(SN0198464);PUBCHEM:(5315491 6324843 78384608);LOTUS:(Q105147609 Q105147610) 271581186 426.301 961 16.015 731137280609143879 731118118067157398 13193 +1 1 0.031 0.031 -565.201 1.000 1.000 112.147 C33H43NO3 [M + H]+ C33H44NO3+ LVFFTYVYAXMGPJ InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3 11'-amino-11'-(2-hydroxyethyl)-9',9'-dimethyl-8'-oxaspiro[cyclopentane-1,4'-hexacyclo[13.6.2.2⁷,¹⁰.1²,⁶.0⁷,¹².0¹⁶,²¹]hexacosane]-16',18',20',22'-tetraen-13'-yn-18'-ol CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C 6.100 162973229;162973230 COCONUT:(CNP0244876);SUPERNATURAL:(SN0216333);PUBCHEM:(162973229 162973230) 3145730 502.332 961 16.015 731137556317525206 731118118146849178 13194 +1 1 0.078 0.078 -576.066 1.000 1.000 68.600 C37H54N2O5 [M + H]+ C37H55N2O5+ VFFSCPLLHAZZTJ InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,34,38,40-42H,3-12,14,16-17,21,23-25H2,1-2H3 CCCCC1[C-](C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=C[C+](C=N4)C(CNCC(C)O)C5CCCC5)CO 6.700 163170560;163170562 COCONUT:(CNP0470706);PUBCHEM:(163170560 163170562) 2097154 607.411 961 16.019 731137298434936071 731118118335592866 13200 +1 1 0.062 0.093 -466.220 1.000 1.000 57.643 C37H75NO5 [M + H]+ C37H76NO5+ BMTREWGCAFXASG InChI=1S/C37H75NO5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(41)37(43)38-33(32-39)36(42)34(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-36,39-42H,3-32H2,1-2H3,(H,38,43) 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)nonadecanamide CCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O 13.100 91820041;25202880 COCONUT:(CNP0160963);METACYC:(CPD-8454);LIPIDMAPS:(LMSP02030065);PUBCHEM:(91820041 25202880) 2149582850 614.569 961 16.020 731137293397576891 731118118373341606 13201 +1 1 0.020 0.020 -776.100 1.000 0.999 40.071 C37H73NO5 [M + Na]+ C37H73NNaO5+ UWTLPHGXKLBELN InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)42-34-35(33-41-32-31-38)43-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3 [(2S)-3-(2-aminoethoxy)-2-hexadecanoyloxypropyl] hexadecanoate CCCCCCCCCCCCCCCC(=O)OCC(COCCN)OC(=O)CCCCCCCCCCCCCCC 13.600 137348728 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(137348728) 16777218 634.537 961 16.020 731137324603198871 731118118411090346 13202 +1 1 0.022 0.022 -573.079 0.998 0.999 18.104 C42H68N2O2 [M + H]+ C42H69N2O2+ POPWFGNRCCUJGU InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3 7-(2-{1-hydroxy-1,8,9a,11a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ylidene}hydrazin-1-ylidene)-1,8,9a,11a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ol CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=NN=C5CC6CCC7C8CCC(C8(CCC7C6(CC5C)C)C)(C)O)C 9.600 9571069;163066308;5464249;20055475;146158732;66847280;56840925;69225162;90921592;152774459;71134;11764632;57459771;73952190 COCONUT:(CNP0357833);NORMAN:(NS00018444);SUPERNATURAL:(SN0291075);MESH:(71134 5464249 56840925 66847280 146158732);PUBCHEM:(9571069 163066308 5464249 20055475 146158732 66847280 56840925 69225162 90921592 152774459 71134 11764632 57459771 73952190);DSSTox:(DTXSID20863230);PUBMED:(null) 137442361414 633.534 961 16.021 731137298921475357 731118118448839086 13203 +1 1 0.057 0.057 -335.860 1.000 0.987 41.585 C29H57N5O4 [M + H]+ C29H58N5O4+ XKUPDTSMLOZUJT InChI=1S/C29H57N5O4/c1-25(36)32-20-12-7-15-23-34(22-14-6-11-19-31-24-35)27(38)29(5,16-8-10-18-30)17-9-13-21-33-26(37)28(2,3)4/h24H,6-23,30H2,1-5H3,(H,31,35)(H,32,36)(H,33,37) N-(5-acetamidopentyl)-2-(4-aminobutyl)-6-(2,2-dimethylpropanoylamino)-N-(5-formamidopentyl)-2-methylhexanamide CC(=O)NCCCCCN(CCCCCNC=O)C(=O)C(C)(CCCCN)CCCCNC(=O)C(C)(C)C 2.800 141093359 PUBCHEM:(141093359) 2 540.448 961 16.022 731137275856997394 731118118490782130 13204 +1 2 0.224 0.224 -367.082 0.234 0.989 49.137 C38H74N2O2 [M + Na]+ C38H74N2NaO2+ SBQJMINUQRPKKC InChI=1S/C38H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-36H2,1-2H3,(H,39,41)(H,40,42) N-[2-(Octadecanoylamino)ethyl]octadec-9-enamide CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCCCCCCCC 14.700 58048841;71367292 PUBCHEM:(58048841 71367292);DSSTox:(DTXSID00790419);PUBCHEMANNOTATIONFOOD:(null) 137573171202 613.565 961 16.024 731137325140069800 731118118532725174 13205 +1 1 0.452 0.551 -134.685 1.000 1.000 198.058 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 961 16.025 731137277081734167 731118118574668218 13206 +1 1 0.057 0.057 -621.883 1.000 1.000 106.349 C37H55NO8 [M + H]+ C37H56NO8+ LWMUYIBBERONGO InChI=1S/C37H55NO8/c1-23-33(41)30(39)19-32(45-23)46-26-8-14-35(22-38-17-12-24-6-4-3-5-7-24)28-9-13-34(2)27(25-18-31(40)44-21-25)11-16-37(34,43)29(28)10-15-36(35,42)20-26/h6,18,22-23,26-30,32-33,39,41-43H,3-5,7-17,19-21H2,1-2H3 4-[9a-({[2-(cyclohex-1-en-1-yl)ethyl]imino}methyl)-7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=NCCC7=CCCCC7)O)O 5.061 4315063;124898866;124898869;124898871;124898873;124900898;124900900;124900902;124900907;124939249;16398338;135639258;44659232 COCONUT:(CNP0248918);SUPERNATURAL:(SN0217321);PUBCHEM:(4315063 124898866 124898869 124898871 124898873 124900898 124900900 124900902 124900907 124939249 16398338 135639258 44659232) 3145730 642.401 962 16.026 731137353380318957 731118118612416958 13207 +1 1 0.459 0.459 -99.244 1.000 1.000 123.962 C22H35NO [M + H]+ C22H36NO+ DSXKRJBQUCPJOW InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,8-9,14-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,8,10,14-pentaenamide CCCC=CCCC=CC=CCCC=CC=CC(=O)NCC(C)C 6.400 162905407 COCONUT:(CNP0173757);SUPERNATURAL:(SN0074593);PUBCHEM:(162905407);LOTUS:(Q104988099 Q104988100) 271581186 330.279 962 16.031 731137326683573686 731118118692108742 13209 +1 1 0.053 0.053 -526.859 1.000 0.999 152.758 C35H51NO8 [M + H]+ C35H52NO8+ DCYZVFKCTUVUCG InChI=1S/C35H51NO8/c1-9-36-17-33(18-38-3)25(37)15-26(41-6)35-23-14-22-24(40-5)16-34(43-8,28(32(35)36)30(42-7)31(33)35)27(23)29(22)44-19(2)20-10-12-21(39-4)13-11-20/h10-13,22-32,37H,2,9,14-18H2,1,3-8H3 CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=C)C7=CC=C(C=C7)OC)OC)OC)OC)OC)O)COC 2.693 TeroMol:(TKC121331) 8388608 614.370 962 16.033 731137347051114122 731118118734051786 13210 +1 1 -Infinity -Infinity -610.175 1.000 0.999 20.946 C42H80N4O5 [M + K]+ C42H80KN4O5+ RXXSPKYFIPDWMJ InChI=1S/C42H80N4O5/c1-5-7-25-31-45(3)39(47)29-23-19-15-11-9-13-17-21-27-35(43)33-37-41(49)42(50)38(51-37)34-36(44)28-22-18-14-10-12-16-20-24-30-40(48)46(4)32-26-8-6-2/h5-6,35-38,41-42,49-50H,1-2,7-34,43-44H2,3-4H3 12-amino-13-[5-[(2R)-2-amino-13-[methyl(pent-4-enyl)amino]-13-oxotridecyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-N-pent-4-enyltridecanamide CN(CCCC=C)C(=O)CCCCCCCCCCC(CC1C(C(C(O1)CC(CCCCCCCCCCC(=O)N(C)CCCC=C)N)O)O)N 8.100 89018689 PUBCHEM:(89018689) 2 759.573 962 16.034 731137347785117348 731118118775994830 13211 +1 1 0.575 0.575 -56.381 1.000 1.000 175.223 C20H34O [M - H2O + H]+ C20H33+ CECREIRZLPLYDM InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3 Manool CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C 5.700 134235579;22297354;124577838;9860812;154496976;101696494;144894857;6432584;92235746;3034394;636732;129317223;89111444;90657688;141968675;11022634;166035410;10891602;92131;238792;12312731;12312732;12312733;12312735;12312736 HMDB:(HMDB0302943);TeroMol:(TKC148485 TKC011276 TKC011275 TKC011278 TKC148486);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0043269);MESH:(92131 3034394);FooDB:(FDB006999);PUBCHEM:(134235579 22297354 124577838 9860812 154496976 101696494 144894857 6432584 92235746 3034394 636732 129317223 89111444 90657688 141968675 11022634 166035410 10891602 92131 238792 12312731 12312732 12312733 12312735 12312736);COCONUT:(CNP0105709);METACYC:(CPD-14029 CPD-14034 CPD-14032 CPD-14031 CPD-14035 CPD-14028);CHEBI:(76948 76944 76945 76954);DSSTox:(DTXSID4022072 DTXSID90859504);LOTUS:(Q104667230 Q15726184 Q104375455 Q27146459 Q104955466 Q27146471 Q104955458 Q104955496 Q27146465 Q82854348 Q104955457 Q104955460);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CECREIRZLPLYDM-UHFFFAOYSA-N) 138356459646 273.258 962 16.036 731137278109338669 731118118813743570 13212 +1 1 0.038 0.038 -128.223 1.000 1.000 102.101 C16H38N4 [M + Na]+ C16H38N4Na+ QXOCYGPVDXDFLC InChI=1S/C16H38N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-16H2,1-2H3 Diethylhomospermine CCNCCCCNCCCCNCCCCNCC 1.400 60702 NORMAN:(NS00069988);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(60702);MESH:(60702);PUBCHEM:(60702);DSSTox:(DTXSID20152459);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137544073286 309.299 962 16.037 731137299122801954 731118118855686614 13213 +1 1 0.069 0.069 -452.511 0.999 0.701 52.691 C38H48O11 [M + H]+ C38H49O11+ BTBAMGHCMIUGHZ InChI=1S/C38H48O11/c1-12-22(6)33(43)32-36(47-26(10)41)28(18-17-21(5)16-14-15-20(3)4)35(46-25(9)40)29(37(32)48-27(11)42)19-30-34(45-24(8)39)23(7)31(13-2)49-38(30)44/h15,17,22H,12-14,16,18-19H2,1-11H3 3,5-bis(acetyloxy)-4-{[4-(acetyloxy)-6-ethyl-5-methyl-2-oxo-2H-pyran-3-yl]methyl}-2-(3,7-dimethylocta-2,6-dien-1-yl)-6-(2-methylbutanoyl)phenyl acetate CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C(=C2OC(=O)C)CC=C(C)CCC=C(C)C)OC(=O)C)C(=O)C(C)CC)OC(=O)C)OC(=O)C)C 7.000 163073824;163073825;163194797 COCONUT:(CNP0371497);TeroMol:(TKC199956);SUPERNATURAL:(SN0034658);PUBCHEM:(163073824 163073825 163194797);LOTUS:(Q104945500) 279969794 681.329 962 16.039 731137291103292570 731118118897629658 13214 +1 1 0.083 0.083 -367.443 0.998 0.793 59.292 C32H36O7 [M + H]+ C32H37O7+ GDWXCSKDCCLZBN InChI=1S/C32H36O7/c1-12-17-8-19(17)29(6)10-31(22(25(34)21(12)29)14(3)27(35)38-31)32-11-30(7)20-9-18(20)13(2)23(30)26(37-16(5)33)24(32)15(4)28(36)39-32/h17-21,23,25-26,34H,1-2,8-11H2,3-7H3 CC1=C2C(C3C(=C)C4CC4C3(CC2(OC1=O)C56CC7(C8CC8C(=C)C7C(C5=C(C(=O)O6)C)OC(=O)C)C)C)O 3.445 TeroMol:(TKC209249) 8388608 533.255 962 16.040 731137328113831359 731118118935378398 13215 +1 1 0.131 0.131 -129.546 1.000 1.000 134.044 C19H38N2O [M + H]+ C19H39N2O+ WGIALSAQEFEOJL InChI=1S/C19H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20/h15,18H,2-14,16-17,20H2,1H3,(H,21,22) N-[(E)-3-aminoprop-1-enyl]hexadecanamide CCCCCCCCCCCCCCCC(=O)NC=CCN 6.100 87497473 PUBCHEM:(87497473) 2 311.305 963 16.043 731137347999026863 731118119010875878 13217 +1 1 0.413 0.413 -239.577 1.000 1.000 84.086 C41H74NO8P [M + H]+ C41H75NO8P+ CMCPQFKZYMRAKT InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-20,39H,3-12,21-38,42H2,1-2H3,(H,45,46) 1,2-Bis-[(9Z,11Z)-Octadecadienoyl]-Sn-Glycero-3-Phosphoethanolamine CCCCCCC=CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CCCCCCC 9.700 9546736;134724368;85036789;122391236 COCONUT:(CNP0247523);MiMeDB:(MMDBc0047614);CHEBI:(131663);SUPERNATURAL:(SN0049512);PUBCHEM:(9546736 134724368 85036789 122391236);LIPID:(PE(18:2_18:2)) 5371854882 740.523 963 16.044 731137292114119853 731118119052818922 13218 +1 1 0.320 0.320 -281.246 1.000 1.000 16.557 C42H80NO8P [M + Na]+ C42H80NNaO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 780.554 963 16.045 731137292483218611 731118119090567662 13219 +1 1 0.416 0.416 -75.499 1.000 1.000 182.686 C22H41NO [M + H]+ C22H42NO+ BZWZVFMHAZFRMA InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,11-12,21H,4-7,10,13-20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCC(C)C 7.700 163092496 COCONUT:(CNP0412287);SUPERNATURAL:(SN0039981);PUBCHEM:(163092496) 3145730 336.327 963 16.045 731137292751654070 731118119132510706 13220 +1 1 0.025 0.025 -496.956 1.000 0.050 25.887 C33H48N2O2 [M + Na]+ C33H48N2NaO2+ OCJADZHGQNQVFF InChI=1S/C33H48N2O2/c1-7-34(8-2)22-23-35(9-3)24-27-28-20-21-33(6,32(28,4)5)30(27)37-31(36)29(25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,27-30H,7-9,20-24H2,1-6H3 Difenilacetato di N-etil,N-(beta-dietilaminoetil)-3-aminometil-2-bornanolo [Italian] CCN(CC)CCN(CC)CC1C2CCC(C1OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)(C2(C)C)C 7.400 204907 TeroMol:(TKC098063);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(204907);DSSTox:(DTXSID90937876) 137514450946 527.362 963 16.049 731137328956886476 731118119241562618 13222 +1 1 0.050 0.050 -251.713 1.000 1.000 140.382 C32H48N2O2 [M + H]+ C32H49N2O2+ QRRZAKFYWBRJNH InChI=1S/C32H48N2O2/c1-3-31(27-13-11-15-29(35)23-27)17-5-7-19-33(25-31)21-9-10-22-34-20-8-6-18-32(4-2,26-34)28-14-12-16-30(36)24-28/h11-16,23-24,35-36H,3-10,17-22,25-26H2,1-2H3 3-[(3S)-3-ethyl-1-[4-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]butyl]azepan-3-yl]phenol CCC1(CCCCN(C1)CCCCN2CCCCC(C2)(CC)C3=CC(=CC=C3)O)C4=CC(=CC=C4)O 7.300 24827413 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(24827413);PUBMED:(null) 16777282 493.380 963 16.049 731137365891927852 731118119203813878 13221 +1 1 0.893 0.893 -40.465 1.000 1.000 233.411 C20H37NO [M + H]+ C20H38NO+ DVBUHWFEXOSULX InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4-dienamide CCCCCCCCCCCC=CC=CC(=O)NCC(C)C 7.600 6442402;179654 COCONUT:(CNP0363255);SUPERNATURAL:(SN0076264);PUBCHEM:(6442402 179654);LOTUS:(Q104989828 Q104989831) 271581186 308.295 963 16.051 731137299378654501 731118119312865790 13223 +1 1 0.047 0.047 -330.270 1.000 1.000 24.200 C42H78N2O2 [M + H]+ C42H79N2O2+ XGYGXUMNYXROTB InChI=1S/C42H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39-37-40(42(46)38-41(39)45)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,43,45H,3-36H2,1-2H3 3-Hydroxy-4-(octadecylamino)-6-octadecyliminocyclohexa-2,4-dien-1-one CCCCCCCCCCCCCCCCCCNC1=CC(=NCCCCCCCCCCCCCCCCCC)C(=O)C=C1O 17.200 139182133 PUBCHEM:(139182133) 2 643.614 963 16.051 731137348221324978 731118119363197442 13224 +1 1 0.107 0.168 -467.108 1.000 1.000 52.601 C26H39NO3 [M + Na]+ C26H39NNaO3+ WKASWGQDAKPOAS InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h3-4,6-7,9-10,18-19,22,28-29H,2,5,8,11-17,20-21H2,1H3,(H,27,30) N-[2-(3,4-Dihydroxyphenyl)ethyl]octadeca-9,12,15-trienamide CCC=CCC=CCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 6.900 14230986;14230987;71333955 LIPIDMAPS:(LMFA08020271);PUBCHEM:(14230986 14230987 71333955);DSSTox:(DTXSID80762134);PUBMED:(null) 139586437186 436.283 963 16.052 731137366554627896 731118119400946182 13225 +1 1 0.736 0.736 -66.423 1.000 1.000 189.077 C21H35NO [M + H]+ C21H36NO+ OVIAKACTZLFBOR InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h7-8,12-13,15,18H,2-6,9-11,14,16-17,19-20H2,1H3 (2E,4E)-1-piperidin-1-ylhexadeca-2,4,9-trien-1-one CCCCCCC=CCCCC=CC=CC(=O)N1CCCCC1 6.400 155293300 NORMAN:(NS00097087);SUPERNATURAL:(SN0276190);PUBCHEM:(155293300) 1310722 318.280 963 16.054 731137292441275567 731118119442889226 13226 +1 1 0.529 0.529 -169.787 1.000 1.000 141.335 C26H39NO3 [M + H]+ C26H40NO3+ GMPNJJVIJHGHTQ InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28) 15-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2 8.300 73089757;11761449 COCONUT:(CNP0200260);SUPERNATURAL:(SN0109751);PUBCHEM:(73089757 11761449);LOTUS:(Q105012058 Q105012057) 271581186 414.301 963 16.054 731137376620957620 731118119484832270 13227 +1 2 -Infinity -Infinity -276.319 0.042 0.019 15.885 C37H77NO5 [M + H]+ C37H78NO5+ URNJRNBSJAXUHM InChI=1S/C37H77NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-42-36-37(35-39-38(3)4)43-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3 1,2-Dihexadecyloxy-3-dimethylamino glycerol CCCCCCCCCCCCCCCCOOCC(CON(C)C)OOCCCCCCCCCCCCCCCC 15.700 19083693 PUBCHEM:(19083693) 2 616.586 963 16.054 731137292776819896 731118119526775314 13228 +1 1 0.301 0.301 -393.315 1.000 1.000 174.842 C28H39NO3 [M + H]+ C28H40NO3+ BLUHHIKWCCCMLQ InChI=1S/C28H39NO3/c1-3-4-5-6-7-10-18-25-19-14-13-16-24(2)17-15-21-27(31)23-26(30)20-11-8-9-12-22-28(32)29-25/h5-17,20,22,25-27,30-31H,3-4,18-19,21,23H2,1-2H3,(H,29,32) Jbir-150 CCCC=CC=CCC1CC=CC=C(C=CCC(CC(C=CC=CC=CC(=O)N1)O)O)C 6.200 162816232;162816233;139589500 COCONUT:(CNP0073546);SUPERNATURAL:(SN0029037);PUBCHEM:(162816232 162816233 139589500);LOTUS:(Q104938178 Q103816844) 271581186 438.301 963 16.055 731137302713126195 731118119614855706 13230 +1 1 0.004 0.004 -379.757 0.998 0.997 83.752 C24H47N5O2 [M + H]+ C24H48N5O2+ CSBWTIYEKQCSKU InChI=1S/C24H47N5O2/c1-6-21(7-2)19-27-24(25-8-3)26-13-11-9-10-12-22(30)28-14-16-29(17-15-28)23(31)18-20(4)5/h20-21H,6-19H2,1-5H3,(H2,25,26,27) 1-Ethyl-2-(2-ethylbutyl)-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine CCC(CC)CN=C(NCC)NCCCCCC(=O)N1CCN(CC1)C(=O)CC(C)C 2.900 111891701 PUBCHEM:(111891701) 2 438.379 963 16.055 731137383591890913 731118119572912662 13229 +1 1 0.374 0.374 -297.660 1.000 0.999 46.425 C40H74N2O2 [M + H]+ C40H75N2O2+ YZZMAWYVIJPEJF InChI=1S/C40H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-39(43)35-36-40(44)42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-38H,3-32H2,1-2H3,(H,41,43)(H,42,44) (Z)-N,N'-bis(octadec-1-enyl)but-2-enediamide CCCCCCCCCCCCCCCCC=CNC(=O)C=CC(=O)NC=CCCCCCCCCCCCCCCCC 16.500 87787882 PUBCHEM:(87787882) 2 615.583 963 16.057 731137383814189029 731118119665187358 13231 +1 1 0.045 0.045 -300.679 0.985 0.144 114.719 C23H32O9 [M + H]+ C23H33O9+ CPTQKVROSNDWKU InChI=1S/C23H32O9/c1-15(9-22(31-19(5)27)11-16(2)13-24)10-23(32-20(6)28)12-21(14-30-18(4)26)7-8-29-17(3)25/h7,10-11,13,22-23H,8-9,12,14H2,1-6H3 4,8,12-Tris(Acetyloxy)-10-[(Acetyloxy)Methyl]-2,6-Dimethyl-2,6,10-Dodecatrienal CC(=CC(CC(=CCOC(=O)C)COC(=O)C)OC(=O)C)CC(C=C(C)C=O)OC(=O)C 2.200 162877690;162877691 COCONUT:(CNP0143107);TeroMol:(TKC166404 TKC043161);SUPERNATURAL:(SN0052328);PUBCHEM:(162877690 162877691);LOTUS:(Q104967744);KNAPSACK:(CPTQKVROSNDWKU-UHFFFAOYSA-N) 279969810 453.213 964 16.059 731137554274899145 731118119702936098 13232 +1 1 0.326 0.326 -311.473 1.000 1.000 139.171 C29H39NO3 [M + H]+ C29H40NO3+ QUZNSWBEDCHESP InChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33) Heronamide C CCCC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C 6.100 75295583;163325230;126456011;137699630;102169033;102193441;102257461;162854514;162854515;162854516;162854517;71580078;133562689;122396877;49794660;132559494;132837454 COCONUT:(CNP0117228);SUPERNATURAL:(SN0315943);MESH:(49794660 75295583 102257461 122396877 126456011 132559494 133562689 137699630);PUBCHEM:(75295583 163325230 126456011 137699630 102169033 102193441 102257461 162854514 162854515 162854516 162854517 71580078 133562689 122396877 49794660 132559494 132837454);LOTUS:(Q75067795 Q105228514);PUBMED:(null) 271581254 450.301 964 16.060 731137400171974787 731118119744879142 13233 +1 1 0.438 0.438 -309.206 1.000 1.000 25.100 C44H82NO8P [M + H]+ C44H83NO8P+ HZHAEVXGLQPJBM InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/p+1 (2-Octadeca-4,7-dienoyloxy-3-octadec-4-enoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC 13.500 134737138;134737139;132993331;132993332 PUBCHEM:(134737138 134737139 132993331 132993332) 2 784.585 964 16.060 731137554551723218 731118119791016490 13234 +1 1 0.316 0.316 -281.502 1.000 1.000 26.506 C42H80NO8P [M + H]+ C42H81NO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 758.570 964 16.062 731137554853713108 731118119879096882 13236 +1 1 0.501 0.501 -212.982 1.000 1.000 88.807 C41H77NO9 [M + H]+ C41H78NO9+ YBSQGNFRWZKFMJ InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49) Cerebroside B CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=C(C)CCCCCCCCC)O)O 10.200 95213906;95213907;95213908;154825365;154827924;135167492;135167496;162944389;100912130;100912131;100912132;100912133;140880336;140880337;10010147;90791264;54499964;13965409;11498616;59641567;132587034 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0035990);LIPIDMAPS:(LMSP05010113 LMSP05010133);SUPERNATURAL:(SN0445979);MESH:(11498616);FooDB:(FDB014798);PUBCHEM:(95213906 95213907 95213908 154825365 154827924 135167492 135167496 162944389 100912130 100912131 100912132 100912133 140880336 140880337 10010147 90791264 54499964 13965409 11498616 59641567 132587034);COCONUT:(CNP0214795);CHEBI:(172811);DSSTox:(DTXSID201104435);LOTUS:(Q105346034 Q105346035 Q104399650);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YBSQGNFRWZKFMJ-UHFFFAOYSA-N) 140445220990 728.567 964 16.068 731137556426577121 731118119921039926 13237 +1 1 0.054 0.054 -482.540 1.000 1.000 69.875 C31H46N2O3 [M + H]+ C31H47N2O3+ LYOGIXRQACPKHV InChI=1S/C31H46N2O3/c1-23(2)13-11-19-32-27(21-25-15-7-5-8-16-25)29(34)30(35)28(22-26-17-9-6-10-18-26)33(31(32)36)20-12-14-24(3)4/h5-10,15-18,23-24,27-30,34-35H,11-14,19-22H2,1-4H3 2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(4-methylpentyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)- CC(C)CCCN1C(C(C(C(N(C1=O)CCCC(C)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3 6.400 463332 PUBCHEMANNOTATIONBIO;PUBCHEM:(463332);DSSTox:(DTXSID80165247);PUBMED 137455730754 495.359 964 16.069 731137296744631526 731118119958788666 13238 +1 1 0.636 0.636 -91.526 1.000 1.000 169.011 C24H39NO [M + H]+ C24H40NO+ JGXUHTRSFANYPN InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-22-23-20-21-23/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,25,26) N-(cyclopropylmethyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1CC1 6.800 44589227 PUBCHEM:(44589227);PUBMED:(null) 66 358.311 964 16.069 731137294697811139 731118120000731710 13239 +1 1 0.019 0.019 -364.860 1.000 0.981 56.451 C38H56N2O4 [M + H]+ C38H57N2O4+ XSAGDAVPZXGOTP InChI=1S/C38H56N2O4/c1-3-5-7-9-11-13-15-17-19-23-31-27-35(41)39(37(31)43)29-33-25-21-22-26-34(33)30-40-36(42)28-32(38(40)44)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28H,3-20,23-24,29-30H2,1-2H3 1-[[2-[(2,5-Dioxo-3-undecylpyrrol-1-yl)methyl]phenyl]methyl]-3-undecylpyrrole-2,5-dione CCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCC 11.400 57107309 PUBCHEM:(57107309) 2 605.432 964 16.072 731137572234908986 731118120038480450 13240 +1 1 0.050 0.050 -323.827 1.000 1.000 94.265 C30H52N2O2 [M + H]+ C30H53N2O2+ AJLKWPOGMPDMRQ InChI=1S/C30H53N2O2/c1-29-13-12-23-22(24(29)19-26(28(29)34)32(3)16-8-5-9-17-32)11-10-21-18-27(33)25(20-30(21,23)2)31-14-6-4-7-15-31/h21-28,33-34H,4-20H2,1-3H3/q+1 (2S,3S,5S,8R,9S,10S,13S,14S,16S,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol CC12CCC3C(C1CC(C2O)[N+]4(CCCCC4)C)CCC5C3(CC(C(C5)O)N6CCCCC6)C 5.400 9807699;14029408;14029410;10099157;70422544;70422550;70422554;175462 BloodExposome:(14029409);PUBCHEM:(9807699 14029408 14029410 10099157 70422544 70422550 70422554 175462);DSSTox:(DTXSID00994036) 137443147778 473.411 965 16.076 731137388205625352 731118120076229190 13241 +1 1 0.135 0.135 -212.570 0.971 0.891 11.963 C21H47N5O [M + Na]+ C21H47N5NaO+ LDSHMMZEIOIWJR InChI=1S/C21H47N5O/c1-2-3-4-5-6-7-8-9-10-11-14-26-21(27)12-15-23-17-19-25-20-18-24-16-13-22/h23-25H,2-20,22H2,1H3,(H,26,27) 3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-N-dodecylpropanamide CCCCCCCCCCCCNC(=O)CCNCCNCCNCCN 2.800 16006404 PUBCHEM:(16006404) 2 408.369 965 16.077 731137297373777142 731118120113977930 13242 +1 1 0.239 0.239 -259.962 1.000 0.997 76.236 C28H41NO3 [M + H]+ C28H42NO3+ HHYUOMBMBJNFDL InChI=1S/C28H41NO3/c1-24(2)22-29-28(30)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-25-19-20-26-27(21-25)32-23-31-26/h12,14-21,24H,3-11,13,22-23H2,1-2H3,(H,29,30) (2E,4E,16E)-17-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)heptadeca-2,4,16-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 9.000 11282096 PUBCHEM:(11282096) 2 440.316 965 16.081 731137314364902746 731118120155920974 13243 +1 1 0.059 0.059 -437.322 0.834 0.834 65.464 C38H65N3O4 [M + Na]+ C38H65N3NaO4+ SKCPQFBKUSHKQV InChI=1S/C38H65N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-28-43-35(42)34-33-25-24-31-29-37(26-19-18-23-32(5-2)45-37)39-36(41(31)33)40-38(34)27-21-22-30(3)44-38/h18,23,30-34H,4-17,19-22,24-29H2,1-3H3,(H,39,40) Ptilomycalin D CCCCCCCCCCCCCCCCOC(=O)C1C2CCC3N2C(=NC14CCCC(O4)C)NC5(C3)CCC=CC(O5)CC 10.500 74218985;162803895;162803896;24180663 COCONUT:(CNP0032082 CNP0299271);SUPERNATURAL:(SN0015627 SN0347710);PUBCHEM:(74218985 162803895 162803896 24180663);LOTUS:(Q105254738);KNAPSACK:(SKCPQFBKUSHKQV-UHFFFAOYSA-N) 271581202 650.490 965 16.081 731137305347149115 731118120193669714 13244 +1 2 0.616 0.616 -216.152 0.288 0.271 19.384 C39H72N2O2 [M + H]+ C39H73N2O2+ MGQPLFWRUYEGSO InChI=1S/C39H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(42)40-36-35-37(36)41-39(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,36-37H,3-16,21-35H2,1-2H3,(H,40,42)(H,41,43) N-[(1S,2R)-2-(octadec-9-enoylamino)cyclopropyl]octadec-9-enamide CCCCCCCCC=CCCCCCCCC(=O)NC1CC1NC(=O)CCCCCCCC=CCCCCCCCC 14.100 123537935;71244505 PUBCHEM:(123537935 71244505) 2 601.567 965 16.082 731137308971027795 731118120231418454 13245 +1 1 0.347 0.347 -231.459 1.000 0.996 39.998 C41H72N2O2 [M + H]+ C41H73N2O2+ HKOGCVWSYRQJIS InChI=1S/C41H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-38-35-36-39(37-38)43-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39H,3-10,15-16,21-37H2,1-2H3,(H,42,44)(H,43,45) N-[(1R,3S)-3-(octadeca-9,12-dienoylamino)cyclopentyl]octadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NC1CCC(C1)NC(=O)CCCCCCCC=CCC=CCCCCC 13.400 123759452;71244571 PUBCHEM:(123759452 71244571) 2 625.567 965 16.083 731137310225124693 731118120306915934 13247 +1 3 0.037 0.087 -467.260 0.085 0.383 39.483 C32H45NO7 [M + K]+ C32H45KNO7+ FRHFDMBHFQCZDJ InChI=1S/C32H45NO7/c1-27(2,36)21(34)14-16-7-8-18-19-15-17-9-12-31(38)29(5,30(17,6)24(19)33-20(18)13-16)11-10-22-32(31)26(40-32)23(35)25(39-22)28(3,4)37/h7-8,13,17,21-23,25-26,33-38H,9-12,14-15H2,1-6H3 Tc-705B CC12CCC3C4(C1(CCC5C2(C6=C(C5)C7=C(N6)C=C(C=C7)CC(C(C)(C)O)O)C)O)C(O4)C(C(O3)C(C)(C)O)O 2.600 102159267;162888954;162888955 COCONUT:(CNP0155666);SUPERNATURAL:(SN0093444);PUBCHEM:(102159267 162888954 162888955);LOTUS:(Q105000178) 271581186 594.280 965 16.083 731137324838079901 731118120269167194 13246 +1 1 0.013 0.013 -452.605 1.000 1.000 190.699 C33H48N2O2 [M + H]+ C33H49N2O2+ OCJADZHGQNQVFF InChI=1S/C33H48N2O2/c1-7-34(8-2)22-23-35(9-3)24-27-28-20-21-33(6,32(28,4)5)30(27)37-31(36)29(25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,27-30H,7-9,20-24H2,1-6H3 Difenilacetato di N-etil,N-(beta-dietilaminoetil)-3-aminometil-2-bornanolo [Italian] CCN(CC)CCN(CC)CC1C2CCC(C1OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)(C2(C)C)C 7.400 204907 TeroMol:(TKC098063);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(204907);DSSTox:(DTXSID90937876) 137514450946 505.379 965 16.085 731137331951619551 731118120390802022 13249 +1 1 0.016 0.016 -595.972 1.000 0.868 40.474 C35H52N2O5 [M + H]+ C35H53N2O5+ DQWPALMRTKSBCK InChI=1S/C35H52N2O5/c1-21(32(2,3)11-13-37-14-12-36-20-37)15-28(38)23-8-6-7-22-16-25-26(35(42)10-9-24(23)34(22,35)5)17-29(39)27-18-30(40)31(41)19-33(25,27)4/h12,14,17,20,22-25,27-28,30-31,38,40-42H,1,6-11,13,15-16,18-19H2,2-5H3 1,7,8-trihydroxy-17-[1-hydroxy-6-(1H-imidazol-1-yl)-4,4-dimethyl-3-methylidenehexyl]-10,21-dimethylpentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2-en-4-one CC12CC(C(CC1C(=O)C=C3C2CC4CCCC(C5C4(C3(CC5)O)C)C(CC(=C)C(C)(C)CCN6C=CN=C6)O)O)O 4.200 163097563;163097564 COCONUT:(CNP0418663);SUPERNATURAL:(SN0073026);PUBCHEM:(163097563 163097564) 3145730 581.396 965 16.086 731137338033360426 731118120428550762 13250 +1 1 0.030 0.030 -347.532 0.631 0.582 41.475 C34H40O9 [M + Na]+ C34H40NaO9+ HPXYRFJVBIOJKL InChI=1S/C34H40O9/c1-18(2)10-11-21-24(35)20-13-14-29(5,6)40-25(20)26(36)34(21)41-27(37)22-16-31(39-9)17-23-30(7,8)42-32(28(31)38,15-12-19(3)4)33(22,23)43-34/h10,12-14,16,21,23H,11,15,17H2,1-9H3 (1S,2S,4S,6'R,9R,11S)-9-methoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-6H-chromene]-5',6,8',10-tetrone CC(=CCC1C(=O)C2=C(C(=O)C13OC(=O)C4=CC5(CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C)OC)OC(C=C2)(C)C)C 4.400 101759820;73355967;11353822 MESH:(73355967 101759820);PUBCHEM:(101759820 73355967 11353822);PUBMED:(null) 70 615.259 965 16.087 731137338838666811 731118120470493806 13251 +1 1 0.040 0.040 -321.978 0.999 0.978 42.859 C38H54O7 [M + Na]+ C38H54NaO7+ VVFBOZZJPYSOOO InChI=1S/C38H54O7/c1-27(17-11-19-29(3)21-13-23-31(5)37(43)44-8)15-9-10-16-28(2)18-12-20-30(4)22-14-24-38(6,7)25-32-34(40)36(42)35(41)33(26-39)45-32/h9-23,32-36,39-42H,24-26H2,1-8H3 Methyl 5-Glucosyl-5,6-Dihydro-Apo-4,4′-Lycopenoate CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)OC)C)C=CCC(C)(C)CC1C(C(C(C(O1)CO)O)O)O 8.800 139585175 COCONUT:(CNP0414268);SUPERNATURAL:(SN0401021);PUBCHEM:(139585175);LOTUS:(Q77385199) 271581186 645.377 965 16.087 731137314964688230 731118120512436850 13252 +1 2 0.055 0.055 -67.255 0.462 0.000 167.520 C40H56O4 [M + H]+ C40H57O4+ SZCBXWMUOPQSOX InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3 Violaxanthin CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C 9.800 101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;9851662;6852159;53477762;163186889;163187351;5282218;5315242;126456015;51346155;129888894;137331554;162964869;162964870;162964871;162964872;162964873;162964874;162964875;162964876;125183415;125183416;125183417;6384269;6442428;155293357;152743429;98049827;98049828;92096;179930;448438;46936684;12358664;12358665;12358669;24970201 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003101 HMDB0260078 HMDB0302970 HMDB0303784 HMDB0304252);MiMeDB:(MMDBc0054008);TeroMol:(TKC180444 TKC100305 TKC100307 TKC180441 TKC100304 TKC097186 TKC180443 TKC047175 TKC180442 TKC151247 TKC137522 TKC099705 TKC180446 TKC137524 TKC100394 TKC100309 TKC100306 TKC151249 TKC100308 TKC180440 TKC180447 TKC180445 TKC137523 TKC151248);BloodExposome:(92096 6442428 448438);LIPIDMAPS:(LMPR01070282 LMPR01070284);SUPERNATURAL:(SN0359184);MESH:(448438);FooDB:(FDB007098 FDB014725 FDB015879 FDB021675 FDB030640);PUBCHEM:(101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 9851662 6852159 53477762 163186889 163187351 5282218 5315242 126456015 51346155 129888894 137331554 162964869 162964870 162964871 162964872 162964873 162964874 162964875 162964876 125183415 125183416 125183417 6384269 6442428 155293357 152743429 98049827 98049828 92096 179930 448438 46936684 12358664 12358665 12358669 24970201);COCONUT:(CNP0236120);NORMAN:(NS00070421);METACYC:(CPD1F-133 CPD-7196);PLANTCYC:(CPD1F-133);CHEBI:(35305 35288);KEGG:(C13433 C08614);DSSTox:(DTXSID20861771 DTXSID901016934);LOTUS:(Q105263964 Q115946733 Q607883 Q105263975 Q105263967 Q27104308 Q105263974 Q105263969 Q27294499 Q105263971 Q105263970 Q104252264 Q105263973 Q105263968 Q105263978);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SZCBXWMUOPQSOX-UHFFFAOYSA-N) 141531941246 601.422 965 16.087 731137353317404391 731118120554379894 13253 +1 1 0.182 0.182 -310.774 1.000 0.859 59.425 C34H40O9 [M + H]+ C34H41O9+ HPXYRFJVBIOJKL InChI=1S/C34H40O9/c1-18(2)10-11-21-24(35)20-13-14-29(5,6)40-25(20)26(36)34(21)41-27(37)22-16-31(39-9)17-23-30(7,8)42-32(28(31)38,15-12-19(3)4)33(22,23)43-34/h10,12-14,16,21,23H,11,15,17H2,1-9H3 (1S,2S,4S,6'R,9R,11S)-9-methoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-6H-chromene]-5',6,8',10-tetrone CC(=CCC1C(=O)C2=C(C(=O)C13OC(=O)C4=CC5(CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C)OC)OC(C=C2)(C)C)C 4.400 101759820;73355967;11353822 MESH:(73355967 101759820);PUBCHEM:(101759820 73355967 11353822);PUBMED:(null) 70 593.277 965 16.089 731137351924895448 731118120688597634 13256 +1 1 -Infinity -Infinity -256.502 1.000 1.000 165.345 C33H66NO10P [M + H]+ C33H67NO10P+ JKMCYVMFGPZQAR InChI=1S/C33H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-29(35)25-32(37)41-27-31(28-43-45(39,40)42-24-23-34)44-33(38)26-30(36)22-20-18-16-14-12-10-8-6-4-2/h29-31,35-36H,3-28,34H2,1-2H3,(H,39,40) CCCCCCCCCCCC(CC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CC(CCCCCCCCCCC)O)O 7.302 MiMeDB:(MMDBc0031274) 1073741824 668.453 965 16.089 731137361534045974 731118121879779978 13258 +1 1 0.084 0.084 -565.752 1.000 0.500 172.584 C38H57NO7 [M + H]+ C38H58NO7+ FJSCIFMDQSXLCX InChI=1S/C38H57NO7/c1-33(2)27-19-28(40)36(6)26(35(27,5)15-14-29(33)46-31(42)21-10-8-9-11-24(21)39-7)13-16-37-20-38(36,37)17-12-23(37)22-18-25(45-32(22)43)30(41)34(3,4)44/h8-11,22-23,25-30,32,39-41,43-44H,12-20H2,1-7H3 (2123S)-Epoxy-7α2124S25-Tetrahydroxy-4α4β8β10β- Tetramethyl-25-Dimethyl-1418-Cyclo-5α13α14α17Rcholestan-3β-N-Methylanthranilic Acid Ester CC1(C(CCC2(C1CC(C3(C2CCC45C3(C4)CCC5C6CC(OC6O)C(C(C)(C)O)O)C)O)C)OC(=O)C7=CC=CC=C7NC)C 7.000 101182030;101182031;21668677;162969146;162969147;73093554;11767417 COCONUT:(CNP0240698);TeroMol:(TKC137596 TKC047735);SUPERNATURAL:(SN0087551);PUBCHEM:(101182030 101182031 21668677 162969146 162969147 73093554 11767417);LOTUS:(Q104996288);PUBMED:(null) 279969858 640.422 965 16.089 731137401174413460 731118121837836934 13257 +1 1 0.027 0.027 -720.648 1.000 0.964 219.525 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.418 965 16.090 731137431474065860 731118122039163534 13259 +1 1 0.113 0.138 -346.819 1.000 1.000 11.448 C42H82NO8P [M + Na]+ C42H82NNaO8P+ YGJFBNYJQXQTMU InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1 1-dodecanoyl-2-(11Z-docosenoyl)-glycero-3-phosphocholine CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC 13.700 52922152;52922153 MiMeDB:(MMDBc0045457);CHEBI:(178449);LIPIDMAPS:(LMGP01011335);PUBCHEM:(52922152 52922153) 3221225506 782.568 965 16.090 731137339216154180 731118122102078098 13260 +1 1 -Infinity -Infinity -465.479 0.999 0.177 41.471 C34H42O14S2 [M + Na]+ C34H42NaO14S2+ JVKVICMSVAVQJO InChI=1S/C34H42O14S2/c1-5-43-33(35)29-24-32(46-20-22-48-50(39,40)28-13-9-26(4)10-14-28)30(34(36)44-6-2)23-31(29)45-19-17-41-15-16-42-18-21-47-49(37,38)27-11-7-25(3)8-12-27/h7-14,23-24H,5-6,15-22H2,1-4H3 Diethyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]benzene-1,4-dicarboxylate CCOC(=O)C1=CC(=C(C=C1OCCOS(=O)(=O)C2=CC=C(C=C2)C)C(=O)OCC)OCCOCCOCCOS(=O)(=O)C3=CC=C(C=C3)C 4.700 21031384 PUBCHEM:(21031384) 2 761.189 965 16.090 731137343641144929 731118122185964186 13262 +1 1 -Infinity -Infinity -330.041 0.999 0.962 24.730 C23H51N5O2 [M + Na]+ C23H51N5NaO2+ HVUOPRNHCIGWFQ InChI=1S/C23H51N5O2/c1-22(2,3)27-21(24)26-15-11-7-9-13-17-28(18-20(30)19-29)16-12-8-6-10-14-23(4,5)25/h20,29-30H,6-19,25H2,1-5H3,(H3,24,26,27) 2-[6-[(7-Amino-7-methyloctyl)-(2,3-dihydroxypropyl)amino]hexyl]-1-tert-butylguanidine CC(C)(C)NC(=NCCCCCCN(CCCCCCC(C)(C)N)CC(CO)O)N 1.900 129212079 PUBCHEM:(129212079) 2 452.395 965 16.090 731137344240930410 731118122144021142 13261 +1 1 0.439 0.439 -321.048 1.000 1.000 142.405 C28H43NO3 [M + H]+ C28H44NO3+ CYGBGFOMNYTSCV InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,20-21,24,30-31H,2-5,8,11,14-19,22-23H2,1H3,(H,29,32) Dihomo-Gamma-Linolenoyl Dopamine CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 8.000 16759349 CHEBI:(187455);LIPIDMAPS:(LMFA08020272);PUBCHEM:(16759349);PUBMED:(null) 2147483746 442.332 965 16.091 731137361857007393 731118122223712926 13263 +1 1 0.118 0.360 -179.649 1.000 1.000 130.291 C21H37NO [M + H]+ C21H38NO+ BFGAOVWMEHPBAM InChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20(2)23-21/h7-8,10-11,20H,3-6,9,12-19H2,1-2H3 2-(8,11-Heptadecadienyl)-5-methyl-2-oxazoline CCCCCC=CCC=CCCCCCCCC1=NCC(O1)C 7.000 5385583;101157 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5385583 101157) 67108866 320.295 966 16.092 731137335395143181 731118122265655970 13264 +1 1 0.109 0.109 -147.812 1.000 1.000 185.127 C27H40O3 [M + Na]+ C27H40NaO3+ SFVAYPRWECRHTF InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6,30)17-15-24-19-25(28)18-23(5)26(24)29/h10,12,14,18-19,30H,7-9,11,13,15-17H2,1-6H3 2-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione CC1=CC(=O)C=C(C1=O)CCC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)O 6.600 146259224;69173567;71544038;49785817 TeroMol:(TKC095819);PUBCHEM:(146259224 69173567 71544038 49785817) 8388610 435.288 966 16.093 731137372825112412 731118122311793318 13265 +1 1 0.298 0.298 -55.451 1.000 0.999 194.062 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.410 966 16.094 731137353422262007 731118122353736362 13266 +1 1 0.344 0.368 -233.818 0.884 0.000 191.633 C27H41NO [M + K]+ C27H41KNO+ XRXKXXULHUCVCA InChI=1S/C27H41NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h13,16-17,20-25H,5-12,14-15H2,1-4H3 CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6=CC(=O)CCC56C)C)C 6.000 42622591;4068829;124859302;124906404;124906405;124906406;125032432;125032433;125032434;125032435;145865126;99597620;99597621;44725169;11025676 METACYC:(CPD-22278);PLANTCYC:(CPD-22278);PUBCHEM:(42622591 4068829 124859302 124906404 124906405 124906406 125032432 125032433 125032434 125032435 145865126 99597620 99597621 44725169 11025676);PUBMED:(null) 133186 434.282 966 16.095 731137375207477139 731118122404068014 13267 +1 1 0.016 0.016 -284.552 1.000 0.996 87.859 C42H74N2O2 [M + H]+ C42H75N2O2+ AMIJIFFPMKBYQR InChI=1S/C42H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3 N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide CCCCCCCCCCCCCCCCCC(=O)N=C1C=CC(=NC(=O)CCCCCCCCCCCCCCCCC)C=C1 17.000 13437747 PUBCHEM:(13437747) 2 639.583 966 16.095 731137376998444987 731118122446011058 13268 +1 1 0.574 0.574 -122.167 1.000 1.000 187.352 C26H39NO [M + H]+ C26H40NO+ JUMJHELVPBEFME InChI=1S/C26H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(28)27-24-21-22-25-27/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-25H2,1H3 4,7,10,13,16,19-Docosahexaenoic acid, pyrrolidide CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CCCC1 6.600 91705072 PUBCHEM:(91705072) 2 382.311 966 16.098 731137329506340309 731118122496342710 13269 +1 1 0.065 0.071 -368.305 1.000 1.000 174.505 C31H41NO3 [M + H]+ C31H42NO3+ DHEJKONKJWLHGP InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34) 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC 9.500 122566 NORMAN:(NS00029229);PUBCHEM:(122566);DSSTox:(DTXSID7067661) 137439215618 476.316 966 16.099 731137367909388093 731118122534091450 13270 +1 1 0.730 0.730 -101.676 1.000 1.000 109.290 C19H35NO [M + H]+ C19H36NO+ RJFDEAZEOXWVAR InChI=1S/C19H35NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)20-18-4-2/h4,9-10H,2-3,5-8,11-18H2,1H3,(H,20,21) (Z)-N-prop-2-enylhexadec-9-enamide CCCCCCC=CCCCCCCCC(=O)NCC=C 6.600 87748263;11220107;72756481 PUBCHEM:(87748263 11220107 72756481) 2 294.280 966 16.102 731137377199771586 731118122584423102 13271 +1 1 0.050 0.050 -360.634 1.000 1.000 44.212 C24H37NO3 [M + H]+ C24H38NO3+ SCIMCBMTKRVHDH InChI=1S/C24H37NO3/c1-2-3-4-15-18-23(27)19-16-13-11-9-7-5-6-8-10-12-14-17-20-24(28)25-21-22-26/h3-4,6-9,12-16,18,23,26-27H,2,5,10-11,17,19-22H2,1H3,(H,25,28) CCC=CC=CC(CC=CCC=CCC=CCC=CCCC(=O)NCCO)O 4.891 LIPIDMAPS:(LMFA08040073) 2147483648 388.285 966 16.102 731137336347250197 731118122626366146 13272 +1 2 0.140 0.140 -189.042 0.171 0.908 40.853 C27H50O15 [M + Na]+ C27H50NaO15+ GRSRMQXONXXBBQ InChI=1S/C27H50O15/c1-28-11-15-18(32-5)20(34-7)22(35-8)26(39-15)41-21-19(33-6)16(12-29-2)40-27(23(21)36-9)42-24-17(31-4)14(30-3)13-38-25(24)37-10/h14-27H,11-13H2,1-10H3 3,5-dimethoxy-2-(methoxymethyl)-4-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}-6-[(2,4,5-trimethoxyoxan-3-yl)oxy]oxane COCC1C(C(C(C(O1)OC2C(C(OC(C2OC)OC3C(C(COC3OC)OC)OC)COC)OC)OC)OC)OC -1.400 162844101;162844102 COCONUT:(CNP0104900);SUPERNATURAL:(SN0113594);PUBCHEM:(162844101 162844102) 3145730 637.302 966 16.102 731137435819364840 731118122664114886 13273 +1 1 0.358 0.358 -341.437 1.000 1.000 26.071 C38H70N2O2 [M + H]+ C38H71N2O2+ ATOADJARINWOSC InChI=1S/C38H70N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20H,3-10,12,14-16,21-36H2,1-2H3,(H,39,41)(H,40,42) N-(2-Oleamidoethyl)-linoleamide CCCCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCC=CCCCCC 13.100 72941508 PUBCHEM:(72941508);PUBCHEMANNOTATIONFOOD:(null) 134217730 587.552 966 16.102 731137436075217395 731118122701863626 13274 +1 1 0.026 0.026 -342.956 1.000 1.000 148.731 C24H43NO2 [M + H]+ C24H44NO2+ IBWKUNFSCAKUJN InChI=1S/C24H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-22-16-18-24(19-17-22)27-21-23(26)20-25(2,3)4/h16-19,23,26H,5-15,20-21H2,1-4H3/q+1 3-(4-Dodecylphenoxy)-2-hydroxy-N,N,N-trimethyl-1-propanaminium CCCCCCCCCCCCC1=CC=C(C=C1)OCC(C[N+](C)(C)C)O 7.500 109349 NORMAN:(NS00062084);PUBCHEM:(109349);DSSTox:(DTXSID90887367) 137439215618 378.337 966 16.103 731137371025755977 731118122743806670 13275 +1 1 0.106 0.106 -275.833 0.978 0.978 102.884 C36H40N4O7 [M + Na]+ C36H40N4NaO7+ YUIWPXCIDFVWHE InChI=1S/C36H40N4O7/c1-9-20-16(3)27(15-41)37-26(20)14-25-19(6)29-33(39-25)30(31(34(29)43)36(45)47-8)32-22(11-12-28(42)46-7)18(5)23(38-32)13-24-17(4)21(10-2)35(44)40-24/h10,13,15,18,22,31,37,39H,2,9,11-12,14H2,1,3-8H3,(H,40,44) methyl 6-{5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene}-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylate CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)C(=C4C(C(C(=N4)C=C5C(=C(C(=O)N5)C=C)C)C)CCC(=O)OC)C(C3=O)C(=O)OC)C 3.100 136688788;163033999;135678276 COCONUT:(CNP0313227);SUPERNATURAL:(SN0460529);PUBCHEM:(136688788 163033999 135678276) 3145730 663.279 966 16.103 731137474423739028 731118122789944018 13276 +1 1 0.220 0.577 -139.453 1.000 1.000 274.309 C29H38O4 [M + H]+ C29H39O4+ KQJSQWZMSAGSHN InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33) Celastrol CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O 5.900 118655639;86278396;124514827;4274774;58636951;124918707;124918708;124918709;145301071;5315765;124427328;124428705;74556206;162929441;162929442;162929443;162929444;162929445;146018846;16757868;92448147;129447953;131675556;132258338;92989205;92989206;92989207;122724;12302619;12302620;122130522;90233238;90488811;73945301;141262161;132988941 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002385);TeroMol:(TKC151562 TKC151567 TKC151569 TKC151561 TKC151570 TKC151568 TKC151566 TKC066096 TKC151565 TKC103736 TKC103735 TKC151564);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(122724);SUPERNATURAL:(SN0192594);MESH:(122724);FooDB:(FDB022989);PUBCHEM:(118655639 86278396 124514827 4274774 58636951 124918707 124918708 124918709 145301071 5315765 124427328 124428705 74556206 162929441 162929442 162929443 162929444 162929445 146018846 16757868 92448147 129447953 131675556 132258338 92989205 92989206 92989207 122724 12302619 12302620 122130522 90233238 90488811 73945301 141262161 132988941);COCONUT:(CNP0199266);NORMAN:(NS00018041);CHEBI:(63959);DSSTox:(DTXSID2040993);LOTUS:(Q5057534 Q105144590 Q104170518);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KQJSQWZMSAGSHN-UHFFFAOYSA-N) 138377691262 451.285 966 16.104 731137488097170172 731118122827692758 13277 +1 1 0.111 0.111 -350.558 0.998 0.919 82.154 C35H44O11 [M + H]+ C35H45O11+ GKASNVUKCXAYNO InChI=1S/C35H44O11/c1-10-17(2)30(40)44-29-27(43-19(4)37)28-32(7)22(31(5,6)46-26(39)15-24(32)42-18(3)36)14-23(38)34(28,9)35-25(45-35)13-21(33(29,35)8)20-11-12-41-16-20/h10-12,16,21-22,24-25,27-29H,13-15H2,1-9H3 Mulavanin E CC=C(C)C(=O)OC1C(C2C3(C(CC(=O)C2(C45C1(C(CC4O5)C6=COC=C6)C)C)C(OC(=O)CC3OC(=O)C)(C)C)C)OC(=O)C 3.500 75251078;101525420;162955225;46910204 COCONUT:(CNP0226170);TeroMol:(TKC054937);SUPERNATURAL:(SN0107783);PUBCHEM:(75251078 101525420 162955225 46910204);LOTUS:(Q110190307) 279969794 641.297 966 16.104 731137390516686877 731118122878024410 13278 +1 1 0.062 0.062 -497.928 0.713 0.775 141.884 C38H41NO8 [M + H]+ C38H42NO8+ WJWBCQRTYBWACY InChI=1S/C38H41NO8/c1-4-44-37(42)36-27(20-40)33(23-11-13-29(41)25(17-23)21-10-12-28-22(16-21)14-15-39-28)34-31(47-36)19-30-26(18-32(46-30)38(2,3)43)35(34)45-24-8-6-5-7-9-24/h10,12,14,16,19-20,24-25,32,43H,4-9,11,13,15,17-18H2,1-3H3 CCOC(=O)C1=C(C(=C2CCC(=O)C(C2)C3=CC4=CCN=C4C=C3)C5=C(O1)C=C6C(=C5OC7CCCCC7)CC(O6)C(C)(C)O)C=O 3.900 163173690;163173691 COCONUT:(CNP0472653);SUPERNATURAL:(SN0412242);PUBCHEM:(163173690 163173691) 3145730 640.290 966 16.106 731137574608885107 731118122919967454 13279 +1 1 0.236 0.236 -84.924 1.000 0.983 56.440 C9H15NO6 [M + H]+ C9H16NO6+ IWTIBPIVCKUAHK InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16) 3-[Bis(2-carboxylatoethyl)amino]propanoate C(CN(CCC(=O)O)CCC(=O)O)C(=O)O -3.500 149151926;98537 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(98537);PUBCHEM:(149151926 98537);DSSTox:(DTXSID70231248);PUBMED:(null) 137510256706 234.098 967 16.109 731137374465085308 731118122966104802 13280 +1 1 0.012 0.015 -541.560 1.000 1.000 77.919 C39H79NO5 [M + Na]+ C39H79NNaO5+ HPLMLTZVVPFTRF InChI=1S/C39H79NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(43)39(45)40-35(34-41)38(44)36(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35-38,41-44H,3-34H2,1-2H3,(H,40,45) 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)henicosanamide CCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O 14.200 138171005 LIPIDMAPS:(LMSP02030066);PUBCHEM:(138171005) 2147483650 664.586 967 16.109 731137337907531297 731118123008047846 13281 +1 1 0.146 0.146 -76.381 1.000 1.000 256.470 C20H26O2 [M + H]+ C20H27O2+ ALEYNJZRWWQENT InChI=1S/C20H26O2/c1-16(7-5-9-18(15-22)12-14-21)10-11-19-17(2)8-6-13-20(19,3)4/h5,7,9-12,14-15H,6,8,13H2,1-4H3 2-[4-Methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]but-2-enedial CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C=O)C 4.707 53648789 BloodExposome:(53648789);PUBCHEM:(53648789);PUBMED:(null) 4194370 299.201 967 16.111 731137374221815660 731118123054185194 13282 +1 1 0.148 0.148 -381.321 1.000 0.995 101.920 C44H74N2O2 [M + H]+ C44H75N2O2+ SEINFGRTGKIELD InChI=1S/C44H74N2O2/c1-3-7-39(8-4-1)45(43-27-31-47-32-28-43)41-23-19-37(20-24-41)17-15-35-11-13-36(14-12-35)16-18-38-21-25-42(26-22-38)46(40-9-5-2-6-10-40)44-29-33-48-34-30-44/h15-18,35-44H,1-14,19-34H2 N-cyclohexyl-N-[4-[2-[4-[2-[4-[cyclohexyl(oxan-4-yl)amino]cyclohexyl]ethenyl]cyclohexyl]ethenyl]cyclohexyl]oxan-4-amine C1CCC(CC1)N(C2CCC(CC2)C=CC3CCC(CC3)C=CC4CCC(CC4)N(C5CCCCC5)C6CCOCC6)C7CCOCC7 10.800 143426209 PUBCHEM:(143426209) 2 663.583 967 16.111 731137338788335159 731118123108711150 13283 +1 1 0.758 0.864 -74.241 1.000 1.000 154.604 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 967 16.114 731137340063403590 731118123196791542 13285 +1 1 0.324 0.324 -170.042 1.000 1.000 114.836 C24H44N2O [M + H]+ C24H45N2O+ GQHBKQXEWFKSML InChI=1S/C24H44N2O/c1-4-22-25-24(27)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-23-26(2)3/h1,5-6H,7-23H2,2-3H3,(H,25,27) 19-(dimethylamino)-N-prop-2-ynylnonadec-10-enamide CN(C)CCCCCCCCC=CCCCCCCCCC(=O)NCC#C 6.800 143956028 PUBCHEM:(143956028) 2 377.353 967 16.114 731137342542237270 731118123276483322 13286 +1 1 0.019 0.031 -175.665 1.000 1.000 138.369 C10H25NO3Si [M + H]+ C10H26NO3Si+ DTPZJXALAREFEY InChI=1S/C10H25NO3Si/c1-5-12-15(13-6-2,14-7-3)10-8-9-11-4/h11H,5-10H2,1-4H3 1-Propanamine, N-methyl-3-(triethoxysilyl)- CCO[Si](CCCNC)(OCC)OCC 2.362 80142 NORMAN:(NS00044931);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(80142);DSSTox:(DTXSID0064090) 137506324482 236.168 967 16.118 731137575737152908 731118123377146626 13289 +1 1 0.773 0.773 -103.240 1.000 1.000 180.580 C23H41NO [M + H]+ C23H42NO+ KEKYDAUAAYJDRA InChI=1S/C23H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-21-20-22(2)3/h8-9,16-19,22H,4-7,10-15,20-21H2,1-3H3,(H,24,25) N-(3-methylbutyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCCC(C)C 8.200 162920928 COCONUT:(CNP0190380);SUPERNATURAL:(SN0183400);PUBCHEM:(162920928);LOTUS:(Q105140013 Q105140014) 271581186 348.326 967 16.118 731137576974472605 731118123414895366 13290 +1 1 0.918 0.961 -23.324 1.000 1.000 211.227 C23H37NO [M + H]+ C23H38NO+ ZIEPIRVCAKINMK InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,9,12-tetraen-1-one CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1 6.800 156602813;75528923 COCONUT:(CNP0087010);SUPERNATURAL:(SN0471026);PUBCHEM:(156602813 75528923) 3145730 344.295 967 16.119 731137577947551168 731118123549113098 13291 +1 1 -Infinity -Infinity -273.289 1.000 1.000 83.839 C20H38FNO2 [M + Na]+ C20H38FNNaO2+ GLAOETYLJJPUAU InChI=1S/C20H38FNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)16-20(17-23)22-18(2)24/h15,20,23H,3-14,16-17H2,1-2H3,(H,22,24) N-(4-fluoro-1-hydroxyoctadec-4-en-2-yl)acetamide CCCCCCCCCCCCCC=C(CC(CO)NC(=O)C)F 6.500 123440710;90225679;90225680 PUBCHEM:(123440710 90225679 90225680) 2 366.277 968 16.125 731137345742491267 731118123666553618 13296 +1 1 0.785 0.785 -89.848 1.000 1.000 212.109 C20H37NO [M + H]+ C20H38NO+ DVBUHWFEXOSULX InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4-dienamide CCCCCCCCCCCC=CC=CC(=O)NCC(C)C 7.600 6442402;179654 COCONUT:(CNP0363255);SUPERNATURAL:(SN0076264);PUBCHEM:(6442402 179654);LOTUS:(Q104989828 Q104989831) 271581186 308.295 968 16.134 731137578346010070 731118123750439706 13298 +1 1 0.961 0.961 -132.874 1.000 1.000 148.069 C27H39NO3 [M + H]+ C27H40NO3+ KXZKYCRWMZGOMF InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29) Brachystamide D CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 8.400 5315491;6324843;78384608 COCONUT:(CNP0158107);SUPERNATURAL:(SN0198464);PUBCHEM:(5315491 6324843 78384608);LOTUS:(Q105147609 Q105147610) 271581186 426.301 968 16.137 731137347457961628 731118123834325794 13300 +1 1 0.315 0.315 -95.049 1.000 1.000 121.598 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 968 16.138 731137347260829333 731118123876268838 13301 +1 1 0.106 0.106 -720.861 1.000 1.000 114.466 C43H81NO10 [M + H]+ C43H82NO10+ YGHZUFAKQVBOFS InChI=1S/C43H81NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h26,29,34-41,43,45-51H,3-25,27-28,30-32H2,1-2H3,(H,44,52) Termitomycesphin B CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC(C(=C)CCCCCCCCC)O)O)O 10.300 162930055;162930056;162930057;139584286;10101719 COCONUT:(CNP0199918);LIPIDMAPS:(LMSP05010097);SUPERNATURAL:(SN0449634);MESH:(10101719);PUBCHEM:(162930055 162930056 162930057 139584286 10101719);LOTUS:(Q110187891 Q77310105);PUBMED:(null) 2419064902 772.594 968 16.141 731137351119589065 731118123914017578 13302 +1 1 0.091 0.091 -346.339 0.992 0.726 54.406 C35H42O9 [M + H]+ C35H43O9+ RDKGWOCOLMOGRF InChI=1S/C35H42O9/c1-19-26(39)18-25-29(41-21(3)36)35-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-33(35,8)30(42-22(4)37)31(43-23(5)38)34(19,35)32(25,6)7/h9-15,19,25,27,29-31H,2,16-18H2,1,3-8H3 Taxuspine C CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C=CC5=CC=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C 4.700 9916844;163006310;163006311;163006312;163006313;163006314;163006315;163006316;163319951;160594142;5321745;137327152;15385058;100991639;73193551;44326879 COCONUT:(CNP0280706);TeroMol:(TKC187077 TKC187076 TKC187073 TKC187072 TKC187071 TKC187074 TKC014833 TKC187075 TKC106023);SUPERNATURAL:(SN0322317);MESH:(15385058);PUBCHEM:(9916844 163006310 163006311 163006312 163006313 163006314 163006315 163006316 163319951 160594142 5321745 137327152 15385058 100991639 73193551 44326879);LOTUS:(Q104403495 Q105234286 Q105234285 Q105234283);PUBMED;KNAPSACK:(RDKGWOCOLMOGRF-UHFFFAOYSA-N) 279969878 607.292 969 16.143 731137356953865989 731118123951766318 13303 +1 1 0.223 0.223 -141.760 1.000 1.000 120.230 C23H43NO2 [M + H]+ C23H44NO2+ SJZSLZDOZDKKND InChI=1S/C23H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h15-16,19,25H,3-14,17-18,20-21H2,1-2H3,(H,24,26) Semiplenamide A CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCO 7.700 85128014;10384247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0191590);LIPIDMAPS:(LMFA08040066);SUPERNATURAL:(SN0347617);PUBCHEM:(85128014 10384247);DSSTox:(DTXSID301334289);LOTUS:(Q104197370 Q77425345);PUBMED:(null);KNAPSACK:(SJZSLZDOZDKKND-UHFFFAOYSA-N) 139874795602 366.337 969 16.147 731137349165043382 731118123993709362 13304 +1 1 0.070 0.070 -284.508 0.999 0.999 6.536 C27H39NO3 [M + Na]+ C27H39NNaO3+ CLEXYFLHGFJONT InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3 Jervine CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1 2.900 118701031;154831907;58682583;124750348;124750349;124750350;124750351;67477535;6713724;53298706;5351500;137704850;23933990;102004823;162903886;162903887;162903888;162903889;162903890;125463336;6093180;6432450;146158955;16760115;16760526;56776301;92460823;3246024;10320220;99720890;99720891;99720892;99720893;93090087;93090088;93090089;93090090;1550971;45039618;92966491;10098;46705;222153;12043610;1154424;12304714;1315389;117989078;133556255;133688613;11861123;11891239;11891240;11891241;11891242;11891243;11891244;11891245;11891246;90488967;71038385;71158052;138107670 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0253731);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(10098);SUPERNATURAL:(SN0048749);HSDB:(469-59-0);MESH:(10098);PUBCHEM:(118701031 154831907 58682583 124750348 124750349 124750350 124750351 67477535 6713724 53298706 5351500 137704850 23933990 102004823 162903886 162903887 162903888 162903889 162903890 125463336 6093180 6432450 146158955 16760115 16760526 56776301 92460823 3246024 10320220 99720890 99720891 99720892 99720893 93090087 93090088 93090089 93090090 1550971 45039618 92966491 10098 46705 222153 12043610 1154424 12304714 1315389 117989078 133556255 133688613 11861123 11891239 11891240 11891241 11891242 11891243 11891244 11891245 11891246 90488967 71038385 71158052 138107670);GNPS:(CCMSLIB00000850657);COCONUT:(CNP0172186);NORMAN:(NS00009537 NS00098514);CHEBI:(6088);KEGG:(C10811);DSSTox:(DTXSID70895026);LOTUS:(Q104888980 Q104888979 Q3278036 Q104963316);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(CLEXYFLHGFJONT-UHFFFAOYSA-N) 137832436606 448.283 969 16.147 731137351518047957 731118124031458102 13305 +1 1 -Infinity -Infinity -426.958 1.000 1.000 205.032 C27H53N9O5 [M + H]+ C27H54N9O5+ APYIFNRNYTUMBR InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33) 1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]-N-[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N -0.552 126808 MESH:(126808);PUBCHEM:(126808);DSSTox:(DTXSID20932192);PUBMED:(null) 137438953542 584.422 969 16.147 731137385730985960 731118124073401146 13306 +1 2 0.174 0.174 -281.948 0.037 0.032 6.034 C27H55NO5 [M + Na]+ C27H55NNaO5+ LZYGWTVVPYPBJW InChI=1S/C27H55NO5/c29-21-25-32-23-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-27(31)28-20-24-33-26-22-30/h29-30H,1-26H2,(H,28,31) 21-(2-hydroxyethoxy)-N-[2-(2-hydroxyethoxy)ethyl]henicosanamide C(CCCCCCCCCCOCCO)CCCCCCCCCC(=O)NCCOCCO 7.000 146243907 PUBCHEM:(146243907) 2 496.396 969 16.150 731137349408313020 731118124111149886 13307 +1 1 0.053 0.053 -655.281 1.000 1.000 84.999 C37H55NO8 [M + H]+ C37H56NO8+ MITPLSHAJWSNBW InChI=1S/C37H55NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40-43H,7-10,12-19H2,1-5H3 3a,4',5',12'-tetrahydroxy-7-(3-methoxypropoxy)-2',5',9a,11a-tetramethyl-2,3,3a,5,5a,6,7,8,9,9a,9b,10,11,11a-tetradecahydro-15'-oxa-11'-azaspiro[cyclopenta[a]phenanthrene-1,6'-tricyclo[8.3.1.1³,¹³]pentadecan]-7'-yn-5-one CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C(N3)O)O)(C)O 1.900 163091872;163091873 COCONUT:(CNP0411106);SUPERNATURAL:(SN0226815);PUBCHEM:(163091872 163091873) 3145730 642.401 969 16.150 731137565251392785 731118124148898626 13308 +1 3 0.084 0.131 -355.933 0.032 0.191 71.540 C33H56N4O7 [M + Na]+ C33H56N4NaO7+ AKYUFOZFLOQQQL InChI=1S/C33H56N4O7/c1-22(2)17-15-13-11-9-7-8-10-12-14-16-18-23(3)30-25(5)32(42)35-24(4)19-20-27(39)37(6)21-26(38)36-28(33(43)44-30)29(40)31(34)41/h19-20,22-23,25,28-30,40H,4,7-18,21H2,1-3,5-6H3,(H2,34,41)(H,35,42)(H,36,38) Rakicidin B CC1C(OC(=O)C(NC(=O)CN(C(=O)C=CC(=C)NC1=O)C)C(C(=O)N)O)C(C)CCCCCCCCCCCCC(C)C 6.900 127032053;163016020;163016021;137628336;101689638;10100415;133052622 COCONUT:(CNP0291746);SUPERNATURAL:(SN0008372);MESH:(101689638);PUBCHEM:(127032053 163016020 163016021 137628336 101689638 10100415 133052622);LOTUS:(Q103816215 Q104913932);PUBMED;KNAPSACK:(AKYUFOZFLOQQQL-UHFFFAOYSA-N) 271581270 643.404 969 16.150 731137593898489439 731118124186647366 13309 +1 1 0.316 0.316 -281.484 1.000 1.000 16.504 C42H80NO8P [M + Na]+ C42H80NNaO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 780.554 969 16.151 731137594246616681 731118124228590410 13310 +1 1 0.014 0.014 -264.090 1.000 1.000 83.110 C23H41NO2 [M + Na]+ C23H41NNaO2+ BKWLVKJERIKGGK InChI=1S/C23H42NO2/c1-4-5-6-7-8-9-10-14-17-24(18-21(2)25,19-22(3)26)20-23-15-12-11-13-16-23/h11-13,15-16,21-22,25-26H,4-10,14,17-20H2,1-3H3/q+1 N-Decyl-N,N-bis(2-hydroxypropyl)benzenemethanaminium CCCCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O 5.800 103108 NORMAN:(NS00055552);PUBCHEM:(103108);DSSTox:(DTXSID50886715) 137439215618 386.303 969 16.152 731137596129859179 731118124266339150 13311 +1 1 0.129 0.129 -256.858 1.000 1.000 58.545 C30H52N2O2 [M + H]+ C30H53N2O2+ XKCYUNLHLLETHQ InChI=1S/C30H52N2O2/c33-29(31-21-19-25-13-9-11-15-27(25)23-31)17-7-5-3-1-2-4-6-8-18-30(34)32-22-20-26-14-10-12-16-28(26)24-32/h25-28H,1-24H2 1,12-Di(octahydroisoquinolin-2(1H)-yl)dodecane-1,12-dione C1CCC2CN(CCC2C1)C(=O)CCCCCCCCCCC(=O)N3CCC4CCCCC4C3 7.900 20752237 PUBCHEM:(20752237);DSSTox:(DTXSID40609612) 137438953474 473.411 969 16.152 731137374976790410 731118124308282194 13312 +1 1 0.555 0.555 -140.511 1.000 1.000 97.448 C23H41NO2 [M + H]+ C23H42NO2+ GRPWUOMZDOTPOW InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26) (9Z,12Z,15Z)-N-(2-hydroxyethyl)henicosa-9,12,15-trienamide CCCCCC=CCC=CCC=CCCCCCCCC(=O)NCCO 6.600 44333872 PUBCHEM:(44333872);PUBMED:(null) 66 364.321 969 16.153 731137357599788816 731118124346030934 13313 +1 1 0.055 0.055 -507.129 1.000 1.000 167.329 C35H51NO8 [M + H]+ C35H52NO8+ DCYZVFKCTUVUCG InChI=1S/C35H51NO8/c1-9-36-17-33(18-38-3)25(37)15-26(41-6)35-23-14-22-24(40-5)16-34(43-8,28(32(35)36)30(42-7)31(33)35)27(23)29(22)44-19(2)20-10-12-21(39-4)13-11-20/h10-13,22-32,37H,2,9,14-18H2,1,3-8H3 CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=C)C7=CC=C(C=C7)OC)OC)OC)OC)OC)O)COC 2.693 TeroMol:(TKC121331) 8388608 614.370 969 16.154 731137538613367909 731118124387973978 13314 +1 1 0.646 0.646 -213.620 1.000 1.000 97.191 C27H41NO3 [M + H]+ C27H42NO3+ FEZQSZONRKTTRN InChI=1S/C27H41NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13,15,17-20,23H,3-10,12,14,16,21-22H2,1-2H3,(H,28,29) 16-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCCC1=CC2=C(C=C1)OCO2 8.900 5315492;6324844;78384609 COCONUT:(CNP0323364);SUPERNATURAL:(SN0083942);PUBCHEM:(5315492 6324844 78384609);LOTUS:(Q104994294 Q104994295) 271581186 428.317 969 16.157 731137403204456619 731118124463471458 13316 +1 1 -Infinity -Infinity -599.040 1.000 0.999 15.773 C42H80N4O5 [M + K]+ C42H80KN4O5+ RXXSPKYFIPDWMJ InChI=1S/C42H80N4O5/c1-5-7-25-31-45(3)39(47)29-23-19-15-11-9-13-17-21-27-35(43)33-37-41(49)42(50)38(51-37)34-36(44)28-22-18-14-10-12-16-20-24-30-40(48)46(4)32-26-8-6-2/h5-6,35-38,41-42,49-50H,1-2,7-34,43-44H2,3-4H3 12-amino-13-[5-[(2R)-2-amino-13-[methyl(pent-4-enyl)amino]-13-oxotridecyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-N-pent-4-enyltridecanamide CN(CCCC=C)C(=O)CCCCCCCCCCC(CC1C(C(C(O1)CC(CCCCCCCCCCC(=O)N(C)CCCC=C)N)O)O)N 8.100 89018689 PUBCHEM:(89018689) 2 759.573 970 16.159 731137375773708185 731118124505414502 13317 +1 1 0.055 0.055 -167.726 1.000 1.000 129.604 C21H40N2O [M + H]+ C21H41N2O+ QFFRPOQVNUNHTL InChI=1S/C21H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22/h2-18,20H2,1H3,(H,23,24) N-(2-cyanoethyl)octadecanamide CCCCCCCCCCCCCCCCCC(=O)NCCC#N 7.600 139670357 PUBCHEM:(139670357) 2 337.320 970 16.160 731137386313994239 731118124589300590 13319 +1 8 0.019 0.019 -425.555 0.019 0.032 33.051 C31H27F2N7O6 [M + Na]+ C31H27F2N7NaO6+ XNHAVPBCFMEGRR InChI=1S/C31H27F2N7O6/c32-19-1-4-21(5-2-19)40-31(44)22(7-12-35-40)29(43)36-20-3-6-24(23(33)15-20)46-25-8-11-34-28-27(25)30(38-37-28)45-17-18-9-13-39(14-10-18)26(42)16-41/h1-8,11-12,15,18,41H,9-10,13-14,16-17H2,(H,36,43)(H,34,37,38) N-[3-fluoro-4-[[3-[[1-(2-hydroxyacetyl)piperidin-4-yl]methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide C1CN(CCC1COC2=NNC3=NC=CC(=C32)OC4=C(C=C(C=C4)NC(=O)C5=CC=NN(C5=O)C6=CC=C(C=C6)F)F)C(=O)CO 2.600 25254948 PUBCHEM:(25254948) 2 654.190 970 16.162 731137631789832069 731118124677380982 13321 +1 1 -Infinity -Infinity -228.675 1.000 1.000 19.323 C19H40FNO2 [M + Na]+ C19H40FNNaO2+ NUYPIEWABARBAH InChI=1S/C19H40FNO2/c20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19(21,17-22)18-23/h22-23H,1-18,21H2 2-amino-2-(16-(18F)fluoranylhexadecyl)propane-1,3-diol C(CCCCCCCCF)CCCCCCCC(CO)(CO)N 5.500 71504743;71608475 PUBCHEM:(71504743 71608475) 2 356.293 970 16.162 731137377224937411 731118124715129722 13322 +1 1 0.029 0.029 -307.423 1.000 0.965 34.381 C29H57N5O4 [M + H]+ C29H58N5O4+ JQRVXNJKMARBET InChI=1S/C29H57N5O4/c1-13-14-15-16-17-31-27(36)24(20(6)7)33(11)29(38)25(21(8)9)34(12)28(37)23(19(4)5)32-26(35)22(30-10)18(2)3/h18-25,30H,13-17H2,1-12H3,(H,31,36)(H,32,35) (S)-2-((S)-N,3-dimethyl-2-((S)-3-methyl-2-(methylamino)butanamido)butanamido)-N-((S)-1-(hexylamino)-3-methyl-1-oxobutan-2-yl)-N,3-dimethylbutanamide CCCCCCNC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC 5.300 122201435 PUBCHEM:(122201435) 2 540.448 970 16.163 731137377854083018 731118124832570242 13324 +1 1 0.030 0.030 -562.890 1.000 1.000 147.059 C33H43NO3 [M + H]+ C33H44NO3+ LVFFTYVYAXMGPJ InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3 11'-amino-11'-(2-hydroxyethyl)-9',9'-dimethyl-8'-oxaspiro[cyclopentane-1,4'-hexacyclo[13.6.2.2⁷,¹⁰.1²,⁶.0⁷,¹².0¹⁶,²¹]hexacosane]-16',18',20',22'-tetraen-13'-yn-18'-ol CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C 6.100 162973229;162973230 COCONUT:(CNP0244876);SUPERNATURAL:(SN0216333);PUBCHEM:(162973229 162973230) 3145730 502.332 970 16.164 731137406954164464 731118124874513286 13325 +1 1 0.977 0.977 -14.783 1.000 1.000 258.561 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 970 16.165 731137408405393704 731118124937427850 13326 +1 1 0.012 0.012 -288.020 1.000 0.999 49.386 C28H55N5O4 [M + H]+ C28H56N5O4+ MBTFYUYTXSSZNQ InChI=1S/C28H55N5O4/c1-13-14-15-16-30-26(35)23(19(6)7)32(11)28(37)24(20(8)9)33(12)27(36)22(18(4)5)31-25(34)21(29-10)17(2)3/h17-24,29H,13-16H2,1-12H3,(H,30,35)(H,31,34) (S)-2-((S)-N,3-dimethyl-2-((S)-3-methyl-2-(methylamino)butanamido)butanamido)-N,3-dimethyl-N-((S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl)butanamide CCCCCNC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC 4.800 122201552 PUBCHEM:(122201552) 2 526.432 970 16.168 731137378030243791 731118124983565198 13327 +1 1 0.117 0.117 -207.389 0.967 0.999 70.834 C37H40N4O7 [M + H]+ C37H41N4O7+ JFWYEQUNUKZWTB InChI=1S/C37H40N4O7/c1-10-21-17(3)24-14-26-19(5)23(12-13-30(42)46-7)33(40-26)32(35(43)37(45)48-9)34-31(36(44)47-8)20(6)27(41-34)16-29-22(11-2)18(4)25(39-29)15-28(21)38-24/h10,14-16,19,23,38,43H,1,11-13H2,2-9H3 (7S,8S)-2,8,12,17-Tetramethyl-3-(methoxycarbonyl)-5-(1,2-dioxo-2-methoxyethyl)-13-vinyl-18-ethyl-7,8-dihydro-21H,23H-porphyrin-7-propionic acid methyl ester CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C(C(=O)OC)O)C5=NC(=CC1=N2)C(=C5C(=O)OC)C)CCC(=O)OC)C)C)C=C)C 4.000 136913076;135441796;135474837;135519437;135753474 COCONUT:(CNP0078459);SUPERNATURAL:(SN0042238);PUBCHEM:(136913076 135441796 135474837 135519437 135753474);LOTUS:(Q104953856);PUBMED:(null) 271581250 653.297 970 16.169 731137386284634101 731118125025508242 13328 +1 1 0.227 0.227 -232.348 1.000 0.629 21.617 C36H42O10 [M + Na]+ C36H42NaO10+ FOGQAGLJUKZQEX InChI=1S/C36H42O10/c1-14(7-25(38)44-5)12-35(43)22-10-21(22)33(3)23(35)11-20-18(13-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(4)27(17)28(36)26(29(39)30(34)40)15(2)31(41)45-6/h7,16,19,21-24,28,30,37,40,43H,8-13H2,1-6H3 Shizukaol C CC(=CC(=O)OC)CC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O 1.800 77916084;70698108 COCONUT:(CNP0085256);TeroMol:(TKC157007);CHEBI:(69784);SUPERNATURAL:(SN0091097);PUBCHEM:(77916084 70698108);LOTUS:(Q110172855 Q27138126) 279969826 657.269 970 16.170 731137383109545944 731118125067451286 13329 +1 1 0.166 0.166 -213.095 1.000 0.946 44.867 C36H42O10 [M + H]+ C36H43O10+ FOGQAGLJUKZQEX InChI=1S/C36H42O10/c1-14(7-25(38)44-5)12-35(43)22-10-21(22)33(3)23(35)11-20-18(13-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(4)27(17)28(36)26(29(39)30(34)40)15(2)31(41)45-6/h7,16,19,21-24,28,30,37,40,43H,8-13H2,1-6H3 Shizukaol C CC(=CC(=O)OC)CC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O 1.800 77916084;70698108 COCONUT:(CNP0085256);TeroMol:(TKC157007);CHEBI:(69784);SUPERNATURAL:(SN0091097);PUBCHEM:(77916084 70698108);LOTUS:(Q110172855 Q27138126) 279969826 635.287 970 16.170 731137389426167821 731118125109394330 13330 +1 1 -Infinity -Infinity -372.520 0.999 0.329 42.949 C42H75N5O [M + H]+ C42H76N5O+ PITBYSVUWVIAFD InChI=1S/C42H75N5O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(46-42(48)41(43)37-40-38-44-39-45-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39,41H,3-10,15-16,21-37,43H2,1-2H3,(H,44,45)(H,46,48) (2S)-2-amino-3-(1H-imidazol-5-yl)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanehydrazide CCCCCC=CCC=CCCCCCCCCN(CCCCCCCCC=CCC=CCCCCC)NC(=O)C(CC1=CN=CN1)N 13.500 134507539;139508912 PUBCHEM:(134507539 139508912) 2 666.602 970 16.171 731137390256640025 731118125155531678 13331 +1 1 0.353 0.353 -304.029 1.000 1.000 27.241 C44H82NO8P [M + H]+ C44H83NO8P+ HZHAEVXGLQPJBM InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/p+1 (2-Octadeca-4,7-dienoyloxy-3-octadec-4-enoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC 13.500 134737138;134737139;132993331;132993332 PUBCHEM:(134737138 134737139 132993331 132993332) 2 784.585 970 16.172 731137386708258822 731118125197474722 13332 +1 1 0.315 0.315 -281.900 1.000 1.000 25.449 C42H80NO8P [M + H]+ C42H81NO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 758.570 970 16.172 731137383373787103 731118125239417766 13333 +1 1 0.058 0.058 -547.612 0.999 0.961 51.557 C34H45NO8 [M + K]+ C34H45KNO8+ HRJWSEPIRZRGCL InChI=1S/C34H45NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40) 3-[[(1R,3S)-3-carboxycyclohexyl]carbamoyl]-4-[3-[4-(4-cyclohexyloxybutoxy)phenyl]propoxy]benzoic acid C1CCC(CC1)OCCCCOC2=CC=C(C=C2)CCCOC3=C(C=C(C=C3)C(=O)O)C(=O)NC4CCCC(C4)C(=O)O 6.200 95065835;95065836;95065837;91523600;10438479 PUBCHEMANNOTATIONBIO:(null);CHEBI:(183900);MESH:(10438479 91523600);PUBCHEM:(95065835 95065836 95065837 91523600 10438479);DSSTox:(DTXSID80439859);PUBMED:(null) 137455730790 634.279 970 16.173 731137456480506434 731118125285555114 13334 +1 1 0.052 0.052 -660.181 1.000 0.999 44.778 C35H49NO7 [M + H]+ C35H50NO7+ ATTDURQKMQHLPP InChI=1S/C35H49NO7/c1-20(37)26-13-14-27-25-19-29(41-21(2)38)28-18-24(36(6)7)15-16-34(28,4)31(25)32(33(35(26,27)5)42-22(3)39)43-30(40)17-23-11-9-8-10-12-23/h8-12,24-29,31-33H,13-19H2,1-7H3 1-acetyl-5,11-bis(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-10-yl 2-phenylacetate CC(=O)C1CCC2C1(C(C(C3C2CC(C4C3(CCC(C4)N(C)C)C)OC(=O)C)OC(=O)CC5=CC=CC=C5)OC(=O)C)C 5.200 75244642;102049208;46939344 COCONUT:(CNP0131865);TeroMol:(TKC112700);SUPERNATURAL:(SN0015190);PUBCHEM:(75244642 102049208 46939344);LOTUS:(Q104918674) 279969794 596.359 970 16.174 731137491691688713 731118125323303854 13335 +1 1 0.389 0.389 -127.759 1.000 1.000 175.599 C24H39NO [M + H]+ C24H40NO+ JGXUHTRSFANYPN InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-22-23-20-21-23/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,25,26) N-(cyclopropylmethyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1CC1 6.800 44589227 PUBCHEM:(44589227);PUBMED:(null) 66 358.311 970 16.175 731137458657350227 731118125361052594 13336 +1 1 0.025 0.025 -395.945 1.000 0.830 27.813 C44H76N2O2 [M + H]+ C44H77N2O2+ MVSWSCWFCKWZEE InChI=1S/C44H76N2O2/c1-29(2)31-11-15-35-33(25-31)13-17-37-41(5,21-9-23-43(35,37)7)27-45-39(47)19-20-40(48)46-28-42(6)22-10-24-44(8)36-16-12-32(30(3)4)26-34(36)14-18-38(42)44/h29-38H,9-28H2,1-8H3,(H,45,47)(H,46,48) N-[[(4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl]-N'-[[(4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl]butanediamide CC(C)C1CCC2C(C1)CCC3C2(CCCC3(C)CNC(=O)CCC(=O)NCC4(CCCC5(C4CCC6C5CCC(C6)C(C)C)C)C)C 13.000 117893710 PUBCHEM:(117893710) 2 665.598 971 16.175 731137390852231208 731118125402995638 13337 +1 1 0.995 0.995 -57.979 1.000 1.000 138.452 C28H41NO3 [M + H]+ C28H42NO3+ HHYUOMBMBJNFDL InChI=1S/C28H41NO3/c1-24(2)22-29-28(30)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-25-19-20-26-27(21-25)32-23-31-26/h12,14-21,24H,3-11,13,22-23H2,1-2H3,(H,29,30) (2E,4E,16E)-17-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)heptadeca-2,4,16-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 9.000 11282096 PUBCHEM:(11282096) 2 440.316 971 16.178 731137471856824960 731118125440744378 13338 +1 1 0.085 0.085 -341.483 1.000 1.000 63.224 C32H43NO3 [M + H]+ C32H44NO3+ NBQNQUFSCHHTOT InChI=1S/C32H43NO3/c1-4-5-8-14-30(34)19-16-27(2)13-9-6-10-15-31(35)26-28(3)29-17-20-32(21-18-29)36-25-24-33-22-11-7-12-23-33/h4-5,8-10,13-21,26,28,34-35H,6-7,11-12,22-25H2,1-3H3 (3E,5Z,8E,10E,12E,14E,16Z)-10-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]octadeca-3,5,8,10,12,14,16-heptaene-4,13-diol CC=CC=CC(=CC=C(C)C=CCC=CC(=CC(C)C1=CC=C(C=C1)OCCN2CCCCC2)O)O 8.100 141862061 PUBCHEM:(141862061) 2 490.332 971 16.179 731137391573651502 731118125482687422 13339 +1 1 0.013 0.013 -324.721 0.966 0.912 11.357 C26H51N5O3 [M + H]+ C26H52N5O3+ JWEPMZFNOIYKFJ InChI=1S/C26H51N5O3/c1-18(2)22(9)27-12-10-11-23(30-26(34)21(7)8)17-31(15-13-28-24(32)19(3)4)16-14-29-25(33)20(5)6/h18-21,23,27H,9-17H2,1-8H3,(H,28,32)(H,29,33)(H,30,34) 2-methyl-N-[2-[[5-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)pentyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide CC(C)C(=C)NCCCC(CN(CCNC(=O)C(C)C)CCNC(=O)C(C)C)NC(=O)C(C)C 3.900 129302739 PUBCHEM:(129302739) 2 482.406 971 16.186 731137492048204565 731118125562379206 13341 +1 1 0.175 0.175 -150.757 1.000 1.000 203.258 C28H46O4 [M + H]+ C28H47O4+ WPZHQZIUOXUCOK InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31) 13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-2,6,10-trimethyltridecanoic acid CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O)O 8.900 53481463;66964179 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0134974);HMDB:(HMDB0012557);TeroMol:(TKC095664);BloodExposome:(66964179);CHEBI:(168306);SUPERNATURAL:(SN0416893);FooDB:(FDB029123);PUBCHEM:(53481463 66964179);PUBCHEMANNOTATIONDRUG;PUBMED 602931306 447.348 971 16.189 731137394379640894 731118125646265294 13343 +1 1 0.743 0.809 -83.271 1.000 1.000 165.414 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.296 971 16.189 731137474146914955 731118125730151382 13345 +1 1 0.394 0.394 -229.508 1.000 0.964 31.439 C22H37NO [M + Na]+ C22H37NNaO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 354.277 971 16.190 731137401115693198 731118125843397598 13348 +1 1 -Infinity -Infinity -248.381 1.000 1.000 58.065 C17H36FNO2 [M + Na]+ C17H36FNNaO2+ XXSXWBBEUPLNPW InChI=1S/C17H36FNO2/c18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(19,15-20)16-21/h20-21H,1-16,19H2 2-Amino-2-(14-fluorotetradecyl)propane-1,3-diol C(CCCCCCCF)CCCCCCC(CO)(CO)N 4.400 21849378 PUBCHEM:(21849378) 2 328.262 972 16.192 731137409294586172 731118125918895078 13350 +1 1 0.064 0.064 -311.748 0.991 0.584 32.868 C24H47N5O2 [M + H]+ C24H48N5O2+ XXAQKFPHZGOEMA InChI=1S/C24H47N5O2/c1-4-7-8-9-10-11-12-13-14-27-21-22-29(24(27)31)20-17-25-15-18-28(19-16-25)23(30)26(5-2)6-3/h4-22H2,1-3H3 4-[2-(3-decyl-2-oxoimidazolidin-1-yl)ethyl]-N,N-diethylpiperazine-1-carboxamide CCCCCCCCCCN1CCN(C1=O)CCN2CCN(CC2)C(=O)N(CC)CC 4.100 154274578 PUBCHEM:(154274578) 2 438.380 972 16.193 731137539489977457 731118125956643818 13351 +1 1 0.081 0.081 -299.423 1.000 0.990 14.696 C42H72N2O2 [M + Na]+ C42H72N2NaO2+ IIFUTZBIXVTBEQ InChI=1S/C42H72N2O2/c45-41(43-39-33-27-21-15-13-16-22-28-34-39)37-31-25-19-11-9-7-5-3-1-2-4-6-8-10-12-20-26-32-38-42(46)44-40-35-29-23-17-14-18-24-30-36-40/h39-40H,5-38H2,(H,43,45)(H,44,46) N,N'-di(cyclodecyl)docosa-10,12-diynediamide C1CCCCC(CCCC1)NC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)NC2CCCCCCCCC2 14.200 150552849 PUBCHEM:(150552849) 2 659.549 972 16.193 731137574608885105 731118125994392558 13352 +1 1 0.144 0.194 -302.408 1.000 0.999 74.845 C32H36O8 [M + H]+ C32H37O8+ YSPXFYFVBVEVBW InChI=1S/C32H36O8/c1-29(27(37)39-5)11-15-13-7-17(13)32(4)20(15)10-22(24(34)26(32)36)30(2,28(38)40-6)12-16-14-8-18(14)31(3)19(16)9-21(29)23(33)25(31)35/h9-10,13-14,17-18,25-26,35-36H,7-8,11-12H2,1-6H3 Cycloshizukaol A CC1(CC2=C3C=C(C(=O)C(C3(C4C2C4)C)O)C(CC5=C6C=C1C(=O)C(C6(C7C5C7)C)O)(C)C(=O)OC)C(=O)OC 1.700 74962398;162822741;129316714;133561951;44240915 COCONUT:(CNP0085255);TeroMol:(TKC027931 TKC069494 TKC108932 TKC069495);CHEBI:(69788);SUPERNATURAL:(SN0459198);PUBCHEM:(74962398 162822741 129316714 133561951 44240915);LOTUS:(Q27138130 Q105360535 Q105360531 Q105360533);PUBMED:(null);KNAPSACK:(YSPXFYFVBVEVBW-UHFFFAOYSA-N) 279969906 549.250 972 16.194 731137397634420817 731118126036335602 13353 +1 1 0.033 0.033 -505.978 1.000 1.000 116.448 C29H47NO5 [M - H2O + H]+ C29H46NO4+ TVNLAWCTCXPKQY InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35) CC(CCC(=O)N1CCCC1C(=O)O)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C 5.000 42621024;9957202;163166904;76325873;76336765;10005772;19040598;141571142;54336029;54336030;54336031;10838761 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0468368);HMDB:(HMDB0242406);MiMeDB:(MMDBc0057251);SUPERNATURAL:(SN0361165);PUBCHEM:(42621024 9957202 163166904 76325873 76336765 10005772 19040598 141571142 54336029 54336030 54336031 10838761);PUBMED:(null) 1093664842 472.343 972 16.194 731137422712164751 731118126078278646 13354 +1 1 0.106 0.106 -726.018 1.000 1.000 106.988 C43H81NO10 [M + H]+ C43H82NO10+ YGHZUFAKQVBOFS InChI=1S/C43H81NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h26,29,34-41,43,45-51H,3-25,27-28,30-32H2,1-2H3,(H,44,52) Termitomycesphin B CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC(C(=C)CCCCCCCCC)O)O)O 10.300 162930055;162930056;162930057;139584286;10101719 COCONUT:(CNP0199918);LIPIDMAPS:(LMSP05010097);SUPERNATURAL:(SN0449634);MESH:(10101719);PUBCHEM:(162930055 162930056 162930057 139584286 10101719);LOTUS:(Q110187891 Q77310105);PUBMED:(null) 2419064902 772.594 972 16.195 731137398322286684 731118126120221690 13355 +1 1 0.093 0.093 -314.495 1.000 1.000 49.361 C42H72N2O2 [M + H]+ C42H73N2O2+ QWSLZLXEWOGTCK InChI=1S/C42H72N2O2/c43-40(45)36-30-24-18-10-8-6-4-2-1-3-5-7-9-11-19-25-31-37-42(41(44)46,38-32-26-20-14-12-15-21-27-33-38)39-34-28-22-16-13-17-23-29-35-39/h38-39H,4,6-37H2,(H2,43,45)(H2,44,46) 2,2-Di(cyclodecyl)docosa-10,12-diynediamide C1CCCCC(CCCC1)C(CCCCCCCC#CC#CCCCCCCCCC(=O)N)(C2CCCCCCCCC2)C(=O)N 15.100 146453702 PUBCHEM:(146453702) 2 637.567 972 16.195 731137401350574247 731118126157970430 13356 +1 1 0.011 0.011 -418.870 1.000 0.377 59.264 C50H82N2O4 [M + H]+ C50H83N2O4+ SPIPSIQWHBCJHT InChI=1S/C50H82N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43-55-45-31-35-47(49(53)37-33-45)51-39-41-52(42-40-51)48-36-32-46(34-38-50(48)54)56-44-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-38H,3-30,39-44H2,1-2H3 2,2'-(Piperazine-1,4-diyl)bis[5-(hexadecyloxy)-2,4,6-cycloheptatriene-1-one] CCCCCCCCCCCCCCCCOC1=CC=C(C(=O)C=C1)N2CCN(CC2)C3=CC=C(C=CC3=O)OCCCCCCCCCCCCCCCC 18.300 101145700 PUBCHEM:(101145700) 2 775.633 972 16.196 731137414428414307 731118126199913474 13357 +1 1 0.561 0.786 -67.334 1.000 1.000 188.311 C20H35NO [M + H]+ C20H36NO+ QJFBVQUFPMOHQK InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4,10-trienamide CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 6.700 91697623;71665601;78144599 COCONUT:(CNP0203398);SUPERNATURAL:(SN0306930);PUBCHEM:(91697623 71665601 78144599);PUBMED:(null) 3145794 306.280 972 16.201 731137399903539321 731118126405434382 13361 +1 1 0.090 0.090 -256.439 1.000 1.000 51.927 C42H74N2O2 [M + H]+ C42H75N2O2+ AMIJIFFPMKBYQR InChI=1S/C42H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3 N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide CCCCCCCCCCCCCCCCCC(=O)N=C1C=CC(=NC(=O)CCCCCCCCCCCCCCCCC)C=C1 17.000 13437747 PUBCHEM:(13437747) 2 639.583 972 16.202 731137422905102742 731118126455766034 13362 +1 1 0.048 0.048 -568.485 1.000 1.000 188.748 C29H43NO3 [M + H]+ C29H44NO3+ ZKVHWSBWDRKUQM InChI=1S/C29H43NO3/c30-19-18-24-11-10-22(20-24)6-3-1-2-4-8-26-21-23(7-5-9-29(32)33)12-17-28(26)25-13-15-27(31)16-14-25/h7,13-16,20,22,26,28,31H,1-6,8-12,17-19,21,30H2,(H,32,33) 4-(3-{6-[3-(2-azaniumylethyl)cyclopent-2-en-1-yl]hexyl}-4-(4-hydroxyphenyl)cyclohexylidene)butanoate C1CC(=CC1CCCCCCC2CC(=CCCC(=O)O)CCC2C3=CC=C(C=C3)O)CCN 4.100 162802165;162802166;162802167 COCONUT:(CNP0025420);SUPERNATURAL:(SN0473132);PUBCHEM:(162802165 162802166 162802167) 3145730 454.332 972 16.206 731137403242205365 731118126699035690 13368 +1 1 0.032 0.032 -328.268 1.000 0.784 53.828 C31H43NO4 [M + H]+ C31H44NO4+ YTXFWWUYCLBPKV InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36) (13alpha,18alpha)-2-Cyano-3-Hydroxy-12-Oxooleana-2,9(11)-Dien-28-Oic Acid CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(CC(=C(C5(C)C)O)C#N)C)C)C)C(=O)O)C 6.900 53345102 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(53345102) 16777218 494.326 972 16.206 731137405406466258 731118126657092646 13367 +1 1 0.009 0.009 -299.644 1.000 0.304 25.198 C40H70N2O2 [M + H]+ C40H71N2O2+ XVWGAILXNQPYRX InChI=1S/C40H70N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41-37-31-34-40(44)42(38(37)32-33-39(41)43)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30,35-36H2,1-2H3 1,5-Dihexadecyl-1,5-naphthyridine-2,6-dione CCCCCCCCCCCCCCCCN1C2=C(C=CC1=O)N(C(=O)C=C2)CCCCCCCCCCCCCCCC 15.200 118091856 PUBCHEM:(118091856) 2 611.552 972 16.206 731137494736753460 731118126615149602 13366 +1 1 0.031 0.031 -373.137 1.000 1.000 45.184 C30H50N2O3 [M + H]+ C30H51N2O3+ IHSGDUHUXOPCHC InChI=1S/C30H51N2O3/c1-4-13-32(14-5-6-15-32)26-19-24-22-8-7-21-18-27(33)25(31-11-16-35-17-12-31)20-30(21,3)23(22)9-10-29(24,2)28(26)34/h4,21-28,33-34H,1,5-20H2,2-3H3/q+1 Desacetylrocuronium CC12CCC3C(C1CC(C2O)[N+]4(CCCC4)CC=C)CCC5C3(CC(C(C5)O)N6CCOCC6)C 4.500 67897834;67897839;53463182;129627152;129076603;182557;133688022 BloodExposome:(182557);CHEBI:(172093);PUBCHEM:(67897834 67897839 53463182 129627152 129076603 182557 133688022);DSSTox:(DTXSID20922932) 137443147810 487.390 972 16.206 731137404701823174 731118126736784430 13369 +1 1 0.338 0.338 -340.291 1.000 1.000 148.203 C28H43NO3 [M + H]+ C28H44NO3+ CYGBGFOMNYTSCV InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,20-21,24,30-31H,2-5,8,11,14-19,22-23H2,1H3,(H,29,32) Dihomo-Gamma-Linolenoyl Dopamine CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 8.000 16759349 CHEBI:(187455);LIPIDMAPS:(LMFA08020272);PUBCHEM:(16759349);PUBMED:(null) 2147483746 442.332 972 16.206 731137406450847976 731118126774533170 13370 +1 1 0.508 0.508 -409.338 1.000 0.932 53.960 C48H78N2O4 [M + H]+ C48H79N2O4+ JREWRIHLEPHLEE InChI=1S/C48H78N2O4/c1-5-9-13-17-21-25-33-49(34-26-22-18-14-10-6-2)39-29-31-41(43(51)37-39)45-47(53)46(48(45)54)42-32-30-40(38-44(42)52)50(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-38,47-48,53-54H,5-28,33-36H2,1-4H3 2,4-Bis[2-hydroxy-4-(dioctylamino)phenyl]cyclobuta-1,3-diene 1,3-dioxide CCCCCCCCN(CCCCCCCC)C1=CC(=O)C(=C2C(C(=C3C=CC(=CC3=O)N(CCCCCCCC)CCCCCCCC)C2O)O)C=C1 13.400 101060725 PUBCHEM:(101060725) 2 747.604 972 16.206 731137407809802514 731118126816476214 13371 +1 1 0.453 0.476 -126.900 1.000 1.000 196.415 C24H41NO [M + H]+ C24H42NO+ SVGIWYPVOLFGAQ InChI=1S/C24H41NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3)24(26)25-22-5-2/h9-10,12-13,15-16,18-19,23H,4-8,11,14,17,20-22H2,1-3H3,(H,25,26) N-propyl alpha-methyl arachidonoyl amine CCCCCC=CCC=CCC=CCC=CCCC(C)C(=O)NCCC 7.500 5283416 LIPIDMAPS:(LMFA08020033);PUBCHEM:(5283416);PUBMED:(null) 2147483714 360.327 973 16.210 731137408757715244 731118126854224954 13372 +1 1 0.128 0.128 -264.407 1.000 1.000 40.078 C28H48N2O3 [M + H]+ C28H49N2O3+ BTKHXNIRAYKGMN InChI=1S/C28H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)30-24-25-19-20-26(33-22-21-29)27(23-25)32-2/h10-11,19-20,23H,3-9,12-18,21-22,24,29H2,1-2H3,(H,30,31) N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)OCCN)OC 7.500 6506248;6441194;164057 MESH:(6441194);PUBCHEM:(6506248 6441194 164057);PUBMED:(null) 70 461.374 973 16.213 731137403724550336 731118126996831294 13373 +1 1 0.030 0.030 -474.336 1.000 0.999 28.652 C25H42N2O3 [M + H]+ C25H43N2O3+ WDGNYSGWEPCUSE InChI=1S/C25H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(28)26-21-17-22-27-24(29)19-20-25(27)30/h9-10,19-20H,2-8,11-18,21-22H2,1H3,(H,26,28) (Z)-N-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)propyl)-9-octadecenamide CCCCCCCCC=CCCCCCCCC(=O)NCCCN1C(=O)C=CC1=O 6.600 20836298;6366372;3023375 NORMAN:(NS00064961);PUBCHEM:(20836298 6366372 3023375);DSSTox:(DTXSID401142910) 137439215618 419.325 973 16.214 731137406291464413 731118127038774338 13374 +1 2 0.049 0.059 -432.551 0.116 0.112 11.501 C28H47N3O3 [M + H]+ C28H48N3O3+ ZZXGXSQNHCGLNP InChI=1S/C28H47N3O3/c1-2-34-19-10-9-17-28(33,24-14-7-4-8-15-24)25-16-11-18-31(22-25)27(32)30-26(21-29)20-23-12-5-3-6-13-23/h4,7-8,14-15,23,25-26,33H,2-3,5-6,9-13,16-22,29H2,1H3,(H,30,32) N-(1-amino-3-cyclohexylpropan-2-yl)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carboxamide CCOCCCCC(C1CCCN(C1)C(=O)NC(CC2CCCCC2)CN)(C3=CC=CC=C3)O 4.500 67191391;11691381;44143385 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(67191391 11691381 44143385);PUBMED:(null) 16777282 474.369 973 16.214 731137407017079036 731118127114271814 13375 +1 1 0.263 0.357 -223.830 1.000 1.000 30.668 C26H41NO3 [M + H]+ C26H42NO3+ BBRZZCYVWKZJJY InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29) 9-Octadecynamide, N-((4-hydroxy-3-methoxyphenyl)methyl)- CCCCCCCCC#CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 7.900 3024586 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3024586);DSSTox:(DTXSID70242298);PUBMED:(null) 137506062402 416.316 973 16.216 731137407847551260 731118127189769290 13377 +1 1 0.031 0.046 -461.173 1.000 1.000 76.478 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 973 16.219 731137415426658669 731118127265266770 13380 +1 1 0.036 0.036 -467.495 1.000 1.000 112.791 C23H45NO3S [M + Na]+ C23H45NNaO3S+ RYUVEEZMMFRGGS InChI=1S/C23H45NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h21H,3-20H2,1-2H3,(H,24,25)(H,26,27) N-(1-Oxooctadecyl)-DL-methionine CCCCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O 8.600 14993924;154186960;97987766;89489 PUBCHEMANNOTATIONBIO:(null);NORMAN:(NS00050436);HMDB:(HMDB0241947);MESH:(89489);PUBCHEM:(14993924 154186960 97987766 89489);DSSTox:(DTXSID10943939) 137455992846 438.299 973 16.222 731137440340824567 731118127307209814 13381 +1 1 0.955 0.955 -106.127 1.000 1.000 162.194 C26H41NO2 [M + H]+ C26H42NO2+ JTSNNDBVDQFVEG InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h6-7,9-10,18-21,28H,2-5,8,11-17,22-23H2,1H3,(H,27,29) Termitomycamide E CCCCCC=CCC=CCCCCCCCC(=O)NCCC1=CC=C(C=C1)O 7.900 124648621;74955876;44222268 COCONUT:(CNP0204803);SUPERNATURAL:(SN0174995);PUBCHEM:(124648621 74955876 44222268);LOTUS:(Q104169859 Q77624885) 271581186 400.321 974 16.225 731137412033466689 731118127344958554 13382 +1 1 0.089 0.158 -247.006 1.000 1.000 205.014 C26H39NO [M + H]+ C26H40NO+ BCQCFJNWNSZSST InChI=1S/C26H39NO/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-17-26-18-16-24(19-26)27-25(26)28/h9,11,13,15-16,18,24H,6-8,10,12,14,17,19H2,1-5H3,(H,27,28) CC(=CCCC(=CCCC(=CCCC(=CCC12CC(C=C1)NC2=O)C)C)C)C 7.047 TeroMol:(TKC025890) 8388608 382.311 974 16.226 731137412301902167 731118127386901598 13383 +1 2 0.172 0.172 -287.279 0.126 0.849 73.035 C37H40N4O6 [M + H]+ C37H41N4O6+ AADKPQMVCNQJCT InChI=1S/C37H40N4O6/c1-10-22-18(3)26-15-28-20(5)24(12-13-32(42)45-7)35(40-28)25(14-33(43)46-8)36-34(37(44)47-9)21(6)29(41-36)17-31-23(11-2)19(4)27(39-31)16-30(22)38-26/h10,15-17,20,24H,1,11-14H2,2-9H3 Methyl 12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-2-carboxylate CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=CC1=N2)C(=C5C(=O)OC)C)CC(=O)OC)C(C4C)CCC(=O)OC)C(=C3C=C)C)C 3.000 5476790 NORMAN:(NS00056225);PUBCHEM:(5476790) 262146 637.302 974 16.227 731137432933683662 731118127424650338 13384 +1 1 0.016 0.016 -384.146 0.997 0.797 31.953 C38H54O7 [M + Na]+ C38H54NaO7+ VVFBOZZJPYSOOO InChI=1S/C38H54O7/c1-27(17-11-19-29(3)21-13-23-31(5)37(43)44-8)15-9-10-16-28(2)18-12-20-30(4)22-14-24-38(6,7)25-32-34(40)36(42)35(41)33(26-39)45-32/h9-23,32-36,39-42H,24-26H2,1-8H3 Methyl 5-Glucosyl-5,6-Dihydro-Apo-4,4′-Lycopenoate CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)OC)C)C=CCC(C)(C)CC1C(C(C(C(O1)CO)O)O)O 8.800 139585175 COCONUT:(CNP0414268);SUPERNATURAL:(SN0401021);PUBCHEM:(139585175);LOTUS:(Q77385199) 271581186 645.377 974 16.227 731137422217236868 731118127504342122 13386 +1 1 0.030 0.030 -267.416 1.000 0.870 169.150 C40H61NO7 [M + H]+ C40H62NO7+ GSPDUJZHEIJFTE InChI=1S/C40H61NO7/c1-23(2)31-26(42)21-40(41-34(46)47-24-11-10-12-24)20-19-38(8)25(32(31)40)13-14-28-37(7)17-16-29(48-30(43)22-35(3,4)33(44)45)36(5,6)27(37)15-18-39(28,38)9/h23-25,27-29H,10-22H2,1-9H3,(H,41,46)(H,44,45) 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(cyclobutyloxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid CC(C)C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)NC(=O)OC6CCC6)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C 8.000 58206452;44136574 PUBCHEM:(58206452 44136574) 2 668.453 974 16.227 731137423127400857 731118127546285166 13387 +1 1 0.328 0.328 -197.662 1.000 1.000 219.776 C38H57NO7 [M + H]+ C38H58NO7+ BNLWOAQJZUYHTO InChI=1S/C38H58NO7/c1-27-29(3)37(42)33(31(5)35(27)40)23-19-15-11-7-9-13-17-21-25-45-39(44)46-26-22-18-14-10-8-12-16-20-24-34-32(6)36(41)28(2)30(4)38(34)43/h7-26H2,1-6H3/q+1 Oxo-bis[10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]azanium CC1=C(C(=O)C(=C(C1=O)C)CCCCCCCCCCO[N+](=O)OCCCCCCCCCCC2=C(C(=O)C(=C(C2=O)C)C)C)C 10.700 89525299 PUBCHEM:(89525299) 2 640.422 974 16.227 731137434447827420 731118127466593382 13385 +1 3 0.030 0.030 -711.195 0.061 0.208 149.117 C36H53N3O6 [M + H3N + H]+ C36H57N4O6+ FOQJQDHBLUSURJ InChI=1S/C36H53N3O6/c1-4-25(20-21-40)13-17-29(42)18-15-26-22-33(45-30-9-5-6-10-30)35(43)34-31(26)11-7-8-28(39-36(37)38)16-14-27(23-44-3)32(34)19-12-24(2)41/h13,17,22,25,27-28,30,32,40,43H,4-6,8-10,12,14-16,18-21,23H2,1-3H3,(H4,37,38,39) N''-[2-(cyclopentyloxy)-4-(6-ethyl-8-hydroxy-3-oxooct-4-en-1-yl)-1-hydroxy-11-(methoxymethyl)-12-(3-oxobutyl)-5,6-didehydro-7,8,9,10,11,12-hexahydrobenzo[10]annulen-8-yl]guanidine CCC(CCO)C=CC(=O)CCC1=CC(=C(C2=C1C#CCC(CCC(C2CCC(=O)C)COC)N=C(N)N)O)OC3CCCC3 3.800 163073116;163073117;163073118 COCONUT:(CNP0369690);SUPERNATURAL:(SN0091358);PUBCHEM:(163073116 163073117 163073118) 3145730 641.425 974 16.229 731137617663416124 731118127588228210 13388 +1 1 -Infinity -Infinity -368.613 1.000 1.000 61.692 C27H54N8O7 [M + H]+ C27H55N8O7+ XBGHHBPOITUYMJ InChI=1S/C27H54N8O7/c28-7-3-6-23(5-1-2-9-30-10-4-8-29)31-24(36)19-32-11-13-33(20-25(37)38)15-17-35(22-27(41)42)18-16-34(14-12-32)21-26(39)40/h23,30H,1-22,28-29H2,(H,31,36)(H,37,38)(H,39,40)(H,41,42) 2-[4-[2-[[1-Amino-8-(3-aminopropylamino)octan-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid C1CN(CCN(CCN(CCN1CC(=O)NC(CCCCNCCCN)CCCN)CC(=O)O)CC(=O)O)CC(=O)O -8.700 24861337 PUBCHEM:(24861337) 2 603.416 974 16.230 731137565024900356 731118127625976950 13389 +1 1 0.045 0.045 -558.215 1.000 1.000 89.661 C35H40N4O3 [M + H]+ C35H41N4O3+ YZKISHBNBLHLTP InChI=1S/C35H40N4O3/c1-3-20-15-19-17-35(34(41)42-2)32-23(12-14-38(18-19)33(20)35)22-10-11-28(40)29(30(22)37-32)26-16-24-21-7-4-5-9-27(21)39-13-6-8-25(36-26)31(24)39/h4-5,7,9-11,19-20,25-26,33,36-37,40H,3,6,8,12-18H2,1-2H3 Isobonafousine CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5C6CC7=C8C(N6)CCCN8C9=CC=CC=C79)O)C(=O)OC 4.700 162922490;162922491 COCONUT:(CNP0192083);SUPERNATURAL:(SN0464384);PUBCHEM:(162922490 162922491);KNAPSACK:(YZKISHBNBLHLTP-UHFFFAOYSA-N) 3145746 565.317 974 16.231 731137441930465799 731118127743417474 13392 +1 1 0.210 0.571 -117.248 1.000 1.000 261.446 C23H28O6 [M + H]+ C23H29O6+ RTZKSTLPRTWFEV InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 Gomisin N CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3 5.100 14515706;14515707;108130;158103;174277 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0257360);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(108130 158103 174277 14515707);SUPERNATURAL:(SN0335273);MESH:(108130 158103 174277);FooDB:(FDB029997);PUBCHEM:(14515706 14515707 108130 158103 174277);GNPS:(CCMSLIB00000847848 CCMSLIB00000847849);COCONUT:(CNP0234923);CHEBI:(5517 4410 132471);KEGG:(C10555 C10621);DSSTox:(DTXSID10231747 DTXSID60976772);LOTUS:(Q83112677 Q72507130 Q27106787 Q104397518);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(RTZKSTLPRTWFEV-UHFFFAOYSA-N) 138369044862 401.197 974 16.231 731137461182321240 731118127667919994 13390 +1 1 0.089 0.089 -198.366 1.000 1.000 170.238 C25H32O8 [M + H]+ C25H33O8+ NPBDBEAGECVQJG InChI=1S/C25H32O8/c1-12-9-15-10-17(28-4)23(30-6)21(27)19(15)20-16(22(13(12)2)33-14(3)26)11-18(29-5)24(31-7)25(20)32-8/h10-13,22,27H,9H2,1-8H3 (8S,9R,10R)-16-Hydroxy-3,4,5,14,15-Pentamethoxy-9,10-Dimethyltricyclo[10.4.0.0²,⁷]Hexadeca-1(12),2(7),3,5,13,15-Hexaen-8-Yl Acetate CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)OC(=O)C)OC)OC)OC)O)OC)OC 4.400 163020760;101927630;10253709 COCONUT:(CNP0297178);SUPERNATURAL:(SN0251500);PUBCHEM:(163020760 101927630 10253709);LOTUS:(Q105182949) 271581186 461.218 974 16.231 731137470837609076 731118127705668734 13391 +1 1 0.057 0.057 -501.229 1.000 0.500 178.289 C35H51NO8 [M + H]+ C35H52NO8+ DCYZVFKCTUVUCG InChI=1S/C35H51NO8/c1-9-36-17-33(18-38-3)25(37)15-26(41-6)35-23-14-22-24(40-5)16-34(43-8,28(32(35)36)30(42-7)31(33)35)27(23)29(22)44-19(2)20-10-12-21(39-4)13-11-20/h10-13,22-32,37H,2,9,14-18H2,1,3-8H3 CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=C)C7=CC=C(C=C7)OC)OC)OC)OC)OC)O)COC 2.693 TeroMol:(TKC121331) 8388608 614.370 974 16.231 731137480752943814 731118127785360518 13393 +1 1 0.056 0.056 -210.478 1.000 0.831 41.895 C35H48O8 [M + Na]+ C35H48NaO8+ UCKCZAFDMSRBNC InChI=1S/C35H48O8/c1-9-15-29(36)42-27-19-17-25(31(38-21-11-3)33(27)40-23-13-5)35(7,8)26-18-20-28(43-30(37)16-10-2)34(41-24-14-6)32(26)39-22-12-4/h9-10,15-20H,11-14,21-24H2,1-8H3 [4-[2-(4-But-2-enoyloxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenyl] but-2-enoate CCCOC1=C(C=CC(=C1OCCC)OC(=O)C=CC)C(C)(C)C2=C(C(=C(C=C2)OC(=O)C=CC)OCCC)OCCC 9.300 153975492 PUBCHEM:(153975492) 2 619.325 974 16.231 731137623661270899 731118127823109258 13394 +1 1 0.053 0.053 -657.230 1.000 1.000 139.036 C37H55NO8 [M + H]+ C37H56NO8+ MITPLSHAJWSNBW InChI=1S/C37H55NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40-43H,7-10,12-19H2,1-5H3 3a,4',5',12'-tetrahydroxy-7-(3-methoxypropoxy)-2',5',9a,11a-tetramethyl-2,3,3a,5,5a,6,7,8,9,9a,9b,10,11,11a-tetradecahydro-15'-oxa-11'-azaspiro[cyclopenta[a]phenanthrene-1,6'-tricyclo[8.3.1.1³,¹³]pentadecan]-7'-yn-5-one CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C(N3)O)O)(C)O 1.900 163091872;163091873 COCONUT:(CNP0411106);SUPERNATURAL:(SN0226815);PUBCHEM:(163091872 163091873) 3145730 642.401 974 16.231 731137644423075869 731118127860857998 13395 +1 1 0.041 0.021 -433.933 1.000 1.000 61.281 C30H46N2O3 [M + H]+ C30H47N2O3+ PZIMRCURBIMAQI InChI=1S/C30H46N2O3/c1-19(7-10-27(35)32-18-21-6-4-5-15-31-21)23-8-9-24-28-25(12-14-30(23,24)3)29(2)13-11-22(33)16-20(29)17-26(28)34/h4-6,15,19-20,22-26,28,33-34H,7-14,16-18H2,1-3H3,(H,32,35) 4-{4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-N-[(pyridin-2-yl)methyl]pentanamide CC(CCC(=O)NCC1=CC=CC=N1)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C 5.100 124862979;124862980;124906600;124906601;75269594;163085645;110210339;133141971;49652694 COCONUT:(CNP0397765);SUPERNATURAL:(SN0299213);PUBCHEM:(124862979 124862980 124906600 124906601 75269594 163085645 110210339 133141971 49652694) 3145730 483.358 974 16.236 731137633228478387 731118127978298518 13397 +1 1 0.263 0.263 -377.351 1.000 1.000 182.293 C28H39NO3 [M + H]+ C28H40NO3+ BLUHHIKWCCCMLQ InChI=1S/C28H39NO3/c1-3-4-5-6-7-10-18-25-19-14-13-16-24(2)17-15-21-27(31)23-26(30)20-11-8-9-12-22-28(32)29-25/h5-17,20,22,25-27,30-31H,3-4,18-19,21,23H2,1-2H3,(H,29,32) Jbir-150 CCCC=CC=CCC1CC=CC=C(C=CCC(CC(C=CC=CC=CC(=O)N1)O)O)C 6.200 162816232;162816233;139589500 COCONUT:(CNP0073546);SUPERNATURAL:(SN0029037);PUBCHEM:(162816232 162816233 139589500);LOTUS:(Q104938178 Q103816844) 271581186 438.301 974 16.238 731137477129065129 731118128020241562 13399 +1 1 0.268 0.268 -324.434 1.000 1.000 61.150 C32H50N2O3 [M + H]+ C32H51N2O3+ RBIDYCPUDOTAEU InChI=1S/C32H50N2O3/c1-5-9-21-33(22-10-6-2)23-24-34(27-28-13-17-30(18-14-28)36-25-11-7-3)32(35)29-15-19-31(20-16-29)37-26-12-8-4/h13-20H,5-12,21-27H2,1-4H3 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide CCCCN(CCCC)CCN(CC1=CC=C(C=C1)OCCCC)C(=O)C2=CC=C(C=C2)OCCCC 7.900 60081261 PUBCHEM:(60081261) 2 511.390 974 16.239 731137445747282457 731118128095739038 13400 +1 1 0.016 0.016 -498.051 0.999 0.942 54.625 C47H78N2O4 [M + H]+ C47H79N2O4+ IMBYPGUXTYDIPC InChI=1S/C47H78N2O4/c1-9-17-21-38(13-5)34-48(35-39(14-6)22-18-10-2)46(50)52-44-29-25-42(26-30-44)33-43-27-31-45(32-28-43)53-47(51)49(36-40(15-7)23-19-11-3)37-41(16-8)24-20-12-4/h25-32,38-41H,9-24,33-37H2,1-8H3 Bis[N,N-bis(2-ethylhexyl)carbamic acid]methylenebis(4,1-phenylene) ester CCCCC(CC)CN(CC(CC)CCCC)C(=O)OC1=CC=C(C=C1)CC2=CC=C(C=C2)OC(=O)N(CC(CC)CCCC)CC(CC)CCCC 15.900 101477310 PUBCHEM:(101477310) 2 735.604 974 16.241 731137575611323778 731118128171236518 13403 +1 1 0.116 0.116 -181.810 1.000 1.000 159.459 C23H41NO2 [M + H]+ C23H42NO2+ GRKRIZFIWHHTAJ InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3 Lycaonic Acid Piperidide CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1 6.500 163000737 COCONUT:(CNP0274439);SUPERNATURAL:(SN0113395);PUBCHEM:(163000737);LOTUS:(Q105016141 Q105016139) 271581186 364.321 975 16.243 731137480878772953 731118128213179562 13404 +1 1 0.500 0.500 -133.850 1.000 1.000 161.414 C28H46O3 [M + H]+ C28H47O3+ BJJRQELAOBGZAP InChI=1S/C28H46O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-28(6)17-15-24-18-26(30)23(5)25(19-29)27(24)31-28/h18-22,30H,7-17H2,1-6H3 6-Hydroxy-2,7-dimethyl-2-(4,8,12-trimethyltridecyl)chroman-8-carbaldehyde CC1=C(C=C2CCC(OC2=C1C=O)(C)CCCC(C)CCCC(C)CCCC(C)C)O 9.400 87217200 BloodExposome:(87217200);PUBCHEM:(87217200);PUBMED:(null) 4194370 431.353 975 16.246 731137484183884518 731118128288677038 13405 +1 1 0.122 0.122 -241.833 0.996 0.736 37.422 C50H76N2O4 [M + H]+ C50H77N2O4+ LQTZFWLHTLIKPN InChI=1S/C50H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)51-43-45-55-47-48-56-46-44-52-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38H,3-4,9-10,15-16,21-22,27-28,33-34,39-48H2,1-2H3,(H,51,53)(H,52,54) (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCOCCOCCNC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC 11.400 140612591 PUBCHEM:(140612591) 2 769.588 975 16.247 731137498515821389 731118128339008690 13407 +1 1 0.786 0.786 -85.333 1.000 1.000 171.169 C21H35NO [M + H]+ C21H36NO+ OVIAKACTZLFBOR InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h7-8,12-13,15,18H,2-6,9-11,14,16-17,19-20H2,1H3 (2E,4E)-1-piperidin-1-ylhexadeca-2,4,9-trien-1-one CCCCCCC=CCCCC=CC=CC(=O)N1CCCCC1 6.400 155293300 NORMAN:(NS00097087);SUPERNATURAL:(SN0276190);PUBCHEM:(155293300) 1310722 318.280 975 16.254 731137499144967001 731118128380951734 13408 +1 1 0.152 0.373 -174.544 1.000 0.500 165.805 C21H37NO [M + H]+ C21H38NO+ BFGAOVWMEHPBAM InChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20(2)23-21/h7-8,10-11,20H,3-6,9,12-19H2,1-2H3 2-(8,11-Heptadecadienyl)-5-methyl-2-oxazoline CCCCCC=CCC=CCCCCCCCC1=NCC(O1)C 7.000 5385583;101157 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5385583 101157) 67108866 320.295 975 16.257 731137447030739492 731118128431283386 13409 +1 1 0.041 0.077 -224.590 1.000 1.000 156.467 C25H45NO2 [M + H]+ C25H46NO2+ LQHZOOCHTRJKNA InChI=1S/C25H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h21H,3-20,23H2,1-2H3 Type III cyanolipid 20:0 ester CCCCCCCCCCCCCCCCCCCC(=O)OCC(=CC#N)C 10.200 131841365 LIPIDMAPS:(LMFA07030019);PUBCHEM:(131841365) 2147483650 392.353 976 16.259 731137651888937080 731118128477420734 13410 +1 2 0.087 0.087 -566.723 0.032 0.837 10.021 C46H78O10 [M + H]+ C46H79O10+ MBRNFGUHUAIDLN InChI=1S/C46H78O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(48)53-37-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,39-40,43-47,50-52H,3-5,7,9-10,15-16,21-38H2,1-2H3 2-(octadeca-9,12,15-trienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl nonadeca-10,13-dienoate CCCCCC=CCC=CCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC 11.200 162852234;162852235 COCONUT:(CNP0114682);SUPERNATURAL:(SN0221307);PUBCHEM:(162852234 162852235) 3145730 791.570 976 16.261 731137652463556750 731118128510975170 13411 +1 1 0.011 0.011 -296.083 1.000 1.000 50.365 C43H76N2O2 [M + H]+ C43H77N2O2+ MESRTQJZLFQKSO InChI=1S/C43H76N2O2/c1-3-5-7-8-9-14-19-25-30-40-34-35-41(31-26-20-15-13-18-23-29-37-45-39-47)43(42(40)32-24-6-4-2)33-27-21-16-11-10-12-17-22-28-36-44-38-46/h27,33-35,40-43H,3-26,28-32,36-37H2,1-2H3 3-Decyl-6-(9-isocyanatononyl)-5-(11-isocyanatoundec-1-enyl)-4-pentylcyclohexene CCCCCCCCCCC1C=CC(C(C1CCCCC)C=CCCCCCCCCCN=C=O)CCCCCCCCCN=C=O 19.300 90907740 PUBCHEM:(90907740) 2 653.598 976 16.261 731137652614551705 731118128552918214 13412 +1 1 0.707 0.707 -188.576 1.000 1.000 116.782 C28H41NO3 [M + H]+ C28H42NO3+ HHYUOMBMBJNFDL InChI=1S/C28H41NO3/c1-24(2)22-29-28(30)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-25-19-20-26-27(21-25)32-23-31-26/h12,14-21,24H,3-11,13,22-23H2,1-2H3,(H,29,30) (2E,4E,16E)-17-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)heptadeca-2,4,16-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 9.000 11282096 PUBCHEM:(11282096) 2 440.317 976 16.262 731137505444811668 731118128628415694 13414 +1 1 0.189 0.189 -470.965 0.997 0.999 64.316 C37H38N4O7 [M + H]+ C37H39N4O7+ NZLWCIPYGCKCRX InChI=1S/C37H38N4O7/c1-10-21-17(3)24-14-26-19(5)23(12-13-30(42)45-7)33(40-26)32-34-31(35(43)48-37(32,47-9)36(44)46-8)20(6)27(41-34)16-29-22(11-2)18(4)25(39-29)15-28(21)38-24/h10,14-16,19,23H,1,11-13H2,2-9H3 CCC1=C(C2=CC3=NC(=CC4=NC(=C5C6=NC(=CC1=N2)C(=C6C(=O)OC5(C(=O)OC)OC)C)C(C4C)CCC(=O)OC)C(=C3C=C)C)C 2.700 163152793;163152794 COCONUT:(CNP0459530);PUBCHEM:(163152793 163152794) 2097154 651.281 976 16.264 731137486092292849 731118128666164434 13415 +1 2 0.102 0.102 -339.596 0.281 0.278 59.228 C34H49NO8 [M + K]+ C34H49KNO8+ SGZQDXZKATZOCQ InChI=1S/C34H49NO8/c1-8-35-18-32(19-38-4)15-14-25(40-6)34-24-16-23(39-5)17-33(43-21(3)36,27(30(34)35)28(41-7)29(32)34)26(24)20(2)42-31(37)22-12-10-9-11-13-22/h9-13,20,23-30H,8,14-19H2,1-7H3 1-[10-(acetyloxy)-7-ethyl-2,12,16-trimethoxy-5-(methoxymethyl)-7-azapentacyclo[7.5.2.1¹⁰,¹⁴.0¹,⁸.0⁵,¹⁵]heptadecan-17-yl]ethyl benzoate CCN1CC2(CCC(C34C2C(C(C31)C5(CC(CC4C5C(C)OC(=O)C6=CC=CC=C6)OC)OC(=O)C)OC)OC)COC 3.600 162824002;162824003;162824004 COCONUT:(CNP0087927);SUPERNATURAL:(SN0345299);PUBCHEM:(162824002 162824003 162824004) 3145730 638.305 976 16.265 731137503142138745 731118128724884694 13416 +1 1 0.934 0.969 -13.401 1.000 1.000 228.221 C23H37NO [M + H]+ C23H38NO+ ZIEPIRVCAKINMK InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,9,12-tetraen-1-one CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1 6.800 156602813;75528923 COCONUT:(CNP0087010);SUPERNATURAL:(SN0471026);PUBCHEM:(156602813 75528923) 3145730 344.295 976 16.266 731137504408818571 731118128821353694 13418 +1 1 0.303 0.303 -286.150 1.000 1.000 21.545 C42H80NO8P [M + Na]+ C42H80NNaO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 780.554 976 16.266 731137633601771461 731118128762633434 13417 +1 1 0.126 0.126 -234.039 1.000 1.000 162.000 C26H39NO3 [M + H]+ C26H40NO3+ FHGZNIDQJQMEQT InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-22-25(29)23-18-20-24(28)21-19-23/h6-7,9-10,18-21,28H,2-5,8,11-17,22H2,1H3,(H,27,30) Termitomycamide A CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)C1=CC=C(C=C1)O 7.400 75302516;49844192 COCONUT:(CNP0187085);SUPERNATURAL:(SN0085695);PUBCHEM:(75302516 49844192);LOTUS:(Q75067845 Q103819005) 271581186 414.301 976 16.268 731137495072297788 731118128863296738 13419 +1 2 0.685 0.685 -204.743 0.238 0.788 27.415 C35H36N4O5 [M + H]+ C35H37N4O5+ RKEBXTALJSALNU InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41) CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C 2.700 154046536;137098956;136024378;135525164;135580487;135580488;167186;253193 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0256449);MiMeDB:(MMDBc0000803);BloodExposome:(253193 167186 135580487);SUPERNATURAL:(SN0253882 SN0266348 SN0327626);MESH:(253193);FooDB:(FDB031104);PUBCHEM:(154046536 137098956 136024378 135525164 135580487 135580488 167186 253193);COCONUT:(CNP0080067 CNP0334168 CNP0465457);CHEBI:(38257);KEGG:(C18021);DSSTox:(DTXSID10884550 DTXSID701044573 DTXSID70933513);LOTUS:(Q63370 Q105185003 Q104253072);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(NSFSLUUZQIAOOX-UHFFFAOYSA-N) 139375673726 593.277 976 16.268 731137450323268139 731118128905239782 13420 +1 1 0.497 0.497 -95.927 1.000 1.000 118.740 C20H39NO [M + H]+ C20H40NO+ BEYAPDNDPYAWHT InChI=1S/C20H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h16-17,19H,4-15,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadec-2-enamide CCCCCCCCCCCCCC=CC(=O)NCC(C)C 8.100 53253849;75993194 COCONUT:(CNP0120027);SUPERNATURAL:(SN0023680);PUBCHEM:(53253849 75993194);LOTUS:(Q104933742 Q104933744);PUBMED:(null) 271581250 310.311 976 16.269 731137495269430087 731118128942988522 13421 +1 1 0.218 0.218 -83.882 1.000 0.995 55.599 C9H15NO6 [M + H]+ C9H16NO6+ IWTIBPIVCKUAHK InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16) 3-[Bis(2-carboxylatoethyl)amino]propanoate C(CN(CCC(=O)O)CCC(=O)O)C(=O)O -3.500 149151926;98537 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(98537);PUBCHEM:(149151926 98537);DSSTox:(DTXSID70231248);PUBMED:(null) 137510256706 234.098 976 16.269 731137453414470199 731118128980737262 13422 +1 1 0.021 0.021 -367.590 1.000 0.969 27.378 C44H76N2O2 [M + H]+ C44H77N2O2+ MVSWSCWFCKWZEE InChI=1S/C44H76N2O2/c1-29(2)31-11-15-35-33(25-31)13-17-37-41(5,21-9-23-43(35,37)7)27-45-39(47)19-20-40(48)46-28-42(6)22-10-24-44(8)36-16-12-32(30(3)4)26-34(36)14-18-38(42)44/h29-38H,9-28H2,1-8H3,(H,45,47)(H,46,48) N-[[(4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl]-N'-[[(4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl]butanediamide CC(C)C1CCC2C(C1)CCC3C2(CCCC3(C)CNC(=O)CCC(=O)NCC4(CCCC5(C4CCC6C5CCC(C6)C(C)C)C)C)C 13.000 117893710 PUBCHEM:(117893710) 2 665.597 976 16.272 731137633996036044 731118129060429042 13423 +1 1 0.011 0.011 -363.224 1.000 0.616 25.970 C38H56N2O4 [M + H]+ C38H57N2O4+ XSAGDAVPZXGOTP InChI=1S/C38H56N2O4/c1-3-5-7-9-11-13-15-17-19-23-31-27-35(41)39(37(31)43)29-33-25-21-22-26-34(33)30-40-36(42)28-32(38(40)44)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28H,3-20,23-24,29-30H2,1-2H3 1-[[2-[(2,5-Dioxo-3-undecylpyrrol-1-yl)methyl]phenyl]methyl]-3-undecylpyrrole-2,5-dione CCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCC 11.400 57107309 PUBCHEM:(57107309) 2 605.432 976 16.273 731137469759672932 731118129098177782 13424 +1 1 0.977 0.977 -15.769 1.000 1.000 256.959 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 976 16.274 731137470623699569 731118129173675258 13425 +1 1 0.315 0.315 -62.148 1.000 0.998 207.610 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.411 976 16.274 731137494535426844 731118129219812606 13426 +1 1 0.028 0.028 -743.946 1.000 0.999 275.058 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.418 977 16.277 731137502286500718 731118129425333510 13429 +1 1 0.012 0.012 -493.237 1.000 0.994 50.912 C45H76N2O2 [M + H]+ C45H77N2O2+ PYZMPIDZNPDYHG InChI=1S/C45H76N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38-48-44-35-32-42(33-36-44)46-47-43-34-37-45(41(3)40-43)49-39-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-37,40H,4-31,38-39H2,1-3H3 2-Methyl-[(E)-4,4'-azobis(1-(hexadecyloxy)benzene)] CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)OCCCCCCCCCCCCCCCC)C 19.500 132488329 PUBCHEM:(132488329) 2 677.598 977 16.277 731137653931563175 731118129471470858 13430 +1 1 0.203 0.203 -350.034 1.000 0.967 27.405 C43H74N2O2 [M + H]+ C43H75N2O2+ GCBARHGJIPQXND InChI=1S/C43H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-42(46)44-38-29-30-40-33-35-41(36-34-40)37-39-45-43(47)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36H,3-28,31-32,37-39H2,1-2H3,(H,44,46)(H,45,47) N-[2-[4-[3-(hexadecanoylamino)prop-1-ynyl]phenyl]ethyl]hexadecanamide CCCCCCCCCCCCCCCC(=O)NCCC1=CC=C(C=C1)C#CCNC(=O)CCCCCCCCCCCCCCC 15.700 156747437 PUBCHEM:(156747437) 2 651.583 977 16.277 731137495005188919 731118129555356946 13432 +1 1 0.025 0.025 -526.339 1.000 1.000 130.251 C29H41NO3 [M + H]+ C29H42NO3+ YHLNAFGXMQKMQX InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33) Arachidonoylphenylalaninate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O 7.600 155164448;156963067;122391298;122391299 HMDB:(HMDB0242001);METACYC:(CPD-25780);CHEBI:(134022 136606);PUBCHEM:(155164448 156963067 122391298 122391299);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 33556586 452.316 977 16.277 731137522322691099 731118129517608206 13431 +1 1 -Infinity -Infinity -236.015 0.998 0.088 2.980 C19H40FNO2 [M + Na]+ C19H40FNNaO2+ NUYPIEWABARBAH InChI=1S/C19H40FNO2/c20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19(21,17-22)18-23/h22-23H,1-18,21H2 2-amino-2-(16-(18F)fluoranylhexadecyl)propane-1,3-diol C(CCCCCCCCF)CCCCCCCC(CO)(CO)N 5.500 71504743;71608475 PUBCHEM:(71504743 71608475) 2 356.293 977 16.283 731137503762895750 731118129635048730 13434 +1 1 0.008 0.008 -598.679 1.000 1.000 75.225 C45H80O3 [M + H]+ C45H81O3+ HNWBPMDFXRYUGL InChI=1S/C45H80O3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-45(6)37-35-41-40(5)43(38(3)39(4)44(41)48-45)47-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-37H2,1-6H3 2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl hexadecanoate CCCCCCCCCCCCCCCCC1(CCC2=C(O1)C(=C(C(=C2C)OC(=O)CCCCCCCCCCCCCCC)C)C)C 19.000 163188960;3084594 COCONUT:(CNP0386876);SUPERNATURAL:(SN0130689);PUBCHEM:(163188960 3084594);DSSTox:(DTXSID80956071);LOTUS:(Q105031090) 137710534658 669.621 977 16.283 731137495332344649 731118129672797470 13435 +1 1 0.151 0.151 -385.236 1.000 1.000 51.473 C41H81NO5 [M + H]+ C41H82NO5+ VQWHOCPPMXDCBB InChI=1S/C41H81NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(46)41(47)42-38(36-43)39(45)35-34-37(44)32-30-28-26-24-14-12-10-8-6-4-2/h34-35,37-40,43-46H,3-33,36H2,1-2H3,(H,42,47) CCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C=CC(CCCCCCCCCCCC)O)O)O 12.922 LIPIDMAPS:(LMSP02010186) 2147483648 668.617 977 16.284 731137504845026192 731118129710546210 13436 +1 1 0.580 0.580 -287.006 1.000 1.000 141.167 C28H43NO3 [M + H]+ C28H44NO3+ CYGBGFOMNYTSCV InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,20-21,24,30-31H,2-5,8,11,14-19,22-23H2,1H3,(H,29,32) Dihomo-Gamma-Linolenoyl Dopamine CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 8.000 16759349 CHEBI:(187455);LIPIDMAPS:(LMFA08020272);PUBCHEM:(16759349);PUBMED:(null) 2147483746 442.332 977 16.284 731137509836248016 731118129748294950 13437 +1 1 0.389 0.389 -171.351 1.000 1.000 123.104 C21H40N2O [M + H]+ C21H41N2O+ QFFRPOQVNUNHTL InChI=1S/C21H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22/h2-18,20H2,1H3,(H,23,24) N-(2-cyanoethyl)octadecanamide CCCCCCCCCCCCCCCCCC(=O)NCCC#N 7.600 139670357 PUBCHEM:(139670357) 2 337.320 977 16.285 731137506099123112 731118129865735474 13440 +1 1 0.189 0.189 -242.739 1.000 0.995 124.815 C36H44O11 [M + H]+ C36H45O11+ DNPSPFNXLUXAJI InChI=1S/C36H44O11/c1-21(37)42-35-31-25(14-9-15-40-31)44-28-17-29-34(47-33(28)35)36(43-22(2)38)32-27(45-29)16-26(41-19-24-12-7-4-8-13-24)30(46-32)20-39-18-23-10-5-3-6-11-23/h3-8,10-13,25-36H,9,14-20H2,1-2H3 CC(=O)OC1C2C(CCCO2)OC3C1OC4C(C3)OC5CC(C(OC5C4OC(=O)C)COCC6=CC=CC=C6)OCC7=CC=CC=C7 3.100 101174378 PUBCHEM:(101174378) 2 653.297 977 16.285 731137632184096652 731118129827986734 13439 +1 1 0.011 0.011 -353.280 1.000 0.648 55.345 C50H78N2O4 [M + H]+ C50H79N2O4+ DGTUHCCXNMSQKB InChI=1S/C50H78N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-55-45-35-31-43(32-36-45)41-47-49(53)52-48(50(54)51-47)42-44-33-37-46(38-34-44)56-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-38,41-42H,3-30,39-40H2,1-2H3,(H,51,54)(H,52,53) (3Z,6Z)-3,6-Bis[4-(hexadecyloxy)benzylidene]piperazine-2,5-dione CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C=C2C(=O)NC(=CC3=CC=C(C=C3)OCCCCCCCCCCCCCCCC)C(=O)N2 18.400 100941043 PUBCHEM:(100941043) 2 771.603 977 16.286 731137636688779216 731118129907678518 13441 +1 1 -Infinity -Infinity -299.952 0.999 0.995 47.441 C23H51N5O2 [M + Na]+ C23H51N5NaO2+ HVUOPRNHCIGWFQ InChI=1S/C23H51N5O2/c1-22(2,3)27-21(24)26-15-11-7-9-13-17-28(18-20(30)19-29)16-12-8-6-10-14-23(4,5)25/h20,29-30H,6-19,25H2,1-5H3,(H3,24,26,27) 2-[6-[(7-Amino-7-methyloctyl)-(2,3-dihydroxypropyl)amino]hexyl]-1-tert-butylguanidine CC(C)(C)NC(=NCCCCCCN(CCCCCCC(C)(C)N)CC(CO)O)N 1.900 129212079 PUBCHEM:(129212079) 2 452.395 977 16.287 731137506795377599 731118129983175994 13442 +1 1 0.036 0.036 -543.170 1.000 1.000 146.085 C33H43NO3 [M + H]+ C33H44NO3+ LVFFTYVYAXMGPJ InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3 11'-amino-11'-(2-hydroxyethyl)-9',9'-dimethyl-8'-oxaspiro[cyclopentane-1,4'-hexacyclo[13.6.2.2⁷,¹⁰.1²,⁶.0⁷,¹².0¹⁶,²¹]hexacosane]-16',18',20',22'-tetraen-13'-yn-18'-ol CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C 6.100 162973229;162973230 COCONUT:(CNP0244876);SUPERNATURAL:(SN0216333);PUBCHEM:(162973229 162973230) 3145730 502.332 977 16.290 731137574491444582 731118130025119038 13444 +1 1 -Infinity -Infinity -616.494 1.000 0.995 10.933 C42H80N4O5 [M + K]+ C42H80KN4O5+ RXXSPKYFIPDWMJ InChI=1S/C42H80N4O5/c1-5-7-25-31-45(3)39(47)29-23-19-15-11-9-13-17-21-27-35(43)33-37-41(49)42(50)38(51-37)34-36(44)28-22-18-14-10-12-16-20-24-30-40(48)46(4)32-26-8-6-2/h5-6,35-38,41-42,49-50H,1-2,7-34,43-44H2,3-4H3 12-amino-13-[5-[(2R)-2-amino-13-[methyl(pent-4-enyl)amino]-13-oxotridecyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-N-pent-4-enyltridecanamide CN(CCCC=C)C(=O)CCCCCCCCCCC(CC1C(C(C(O1)CC(CCCCCCCCCCC(=O)N(C)CCCC=C)N)O)O)N 8.100 89018689 PUBCHEM:(89018689) 2 759.573 977 16.290 731137508024308677 731118130062867778 13445 +1 1 0.108 0.108 -538.744 1.000 0.980 226.828 C35H56N2O6 [M + H]+ C35H57N2O6+ UEBMLYZEQXVMQL InChI=1S/C35H56N2O6/c1-20(28(42)36-19-26(39)40)37-29(43)35-15-13-30(2,3)17-22(35)21-9-10-25-32(6)18-23(38)27(41)31(4,5)24(32)11-12-34(25,8)33(21,7)14-16-35/h9,20,22-25,27,38,41H,10-19H2,1-8H3,(H,36,42)(H,37,43)(H,39,40) 2-[(2-{[(10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)(hydroxy)methylidene]amino}-1-hydroxypropylidene)amino]acetic acid CC(C(=O)NCC(=O)O)NC(=O)C12CCC(CC1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)(C)C 5.600 75073692;44570740 COCONUT:(CNP0242873);TeroMol:(TKC181403 TKC089399);SUPERNATURAL:(SN0367941);PUBCHEM:(75073692 44570740);PUBMED:(null) 11534402 601.422 977 16.291 731137519319569424 731118130104810822 13446 +1 1 0.018 0.018 -313.590 1.000 0.976 30.835 C29H57N5O4 [M + H]+ C29H58N5O4+ JQRVXNJKMARBET InChI=1S/C29H57N5O4/c1-13-14-15-16-17-31-27(36)24(20(6)7)33(11)29(38)25(21(8)9)34(12)28(37)23(19(4)5)32-26(35)22(30-10)18(2)3/h18-25,30H,13-17H2,1-12H3,(H,31,36)(H,32,35) (S)-2-((S)-N,3-dimethyl-2-((S)-3-methyl-2-(methylamino)butanamido)butanamido)-N-((S)-1-(hexylamino)-3-methyl-1-oxobutan-2-yl)-N,3-dimethylbutanamide CCCCCCNC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC 5.300 122201435 PUBCHEM:(122201435) 2 540.448 977 16.291 731137505486754718 731118130142559562 13447 +1 1 0.078 0.078 -341.970 1.000 1.000 10.454 C22H37NO [M + Na]+ C22H37NNaO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 354.277 977 16.292 731137506073957284 731118130180308302 13448 +1 1 0.032 0.032 -474.842 1.000 1.000 26.283 C41H79NO5 [M + H]+ C41H80NO5+ CBNFRGRQZVIIBM InChI=1S/C41H79NO5/c1-4-7-10-13-16-19-21-24-27-30-33-39(44)38(36-43)42-40(45)35-37(32-29-26-23-18-15-12-9-6-3)47-41(46)34-31-28-25-22-20-17-14-11-8-5-2/h11,14,37-39,43-44H,4-10,12-13,15-36H2,1-3H3,(H,42,45) CCCCCCCCCCCCC(C(CO)NC(=O)CC(CCCCCCCCCC)OC(=O)CCCCCCCC=CCCC)O 14.100 164217094 PUBCHEM:(164217094) 2 666.600 978 16.292 731137506497581998 731118130222251346 13449 +1 1 0.080 0.080 -310.646 0.801 0.967 41.419 C39H76N4O4 [M + H]+ C39H77N4O4+ MKDDLWNTOZMWCK InChI=1S/C39H76N4O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-37(44)34-36(30-27-29-32-41-38(40)35-43(46)47)39(45)42-33-28-25-23-21-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,40,41)(H,42,45) (2R)-2-[4-[(1-amino-2-nitroethylidene)amino]butyl]-N-dodecyl-4-oxohenicosanamide CCCCCCCCCCCCCCCCCC(=O)CC(CCCCN=C(C[N+](=O)[O-])N)C(=O)NCCCCCCCCCCCC 13.300 159590175 PUBCHEM:(159590175) 2 665.593 978 16.297 731137499409208157 731118130452938078 13454 +1 1 0.508 0.538 -140.801 1.000 1.000 192.998 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 978 16.299 731137576689259926 731118130511658338 13455 +1 1 0.319 0.319 -283.944 1.000 1.000 18.524 C42H80NO8P [M + H]+ C42H81NO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 758.570 978 16.303 731137499795084129 731118130561989990 13456 +1 1 0.445 0.670 -181.075 1.000 1.000 200.175 C25H39NO [M + H]+ C25H40NO+ YJWLCIANOBCQGW InChI=1S/C25H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3,(H,26,27) N-benzyloctadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC=CC=C1 7.800 77547621;155213456;68742556 COCONUT:(CNP0336837);BloodExposome:(68742556);LIPIDMAPS:(LMFA08020158);SUPERNATURAL:(SN0452383);PUBCHEM:(77547621 155213456 68742556);LOTUS:(Q27262675 Q105349514);PUBMED:(null) 2423259202 370.311 978 16.303 731137522607903782 731118130603933034 13457 +1 1 0.013 0.013 -302.684 1.000 0.991 18.219 C27H53N5O3 [M + H]+ C27H54N5O3+ NGPXNQWPPZBVOW InChI=1S/C27H53N5O3/c1-26(2,3)31-13-15-33-22(18-31)16-30-12-14-34-24(20-30)25-21-32(27(4,5)6)19-23(35-25)17-29-10-8-28(7)9-11-29/h22-25H,8-21H2,1-7H3 4-Tert-butyl-2-[4-[(4-tert-butylmorpholin-2-yl)methyl]morpholin-2-yl]-6-[(4-methylpiperazin-1-yl)methyl]morpholine CC(C)(C)N1CCOC(C1)CN2CCOC(C2)C3CN(CC(O3)CN4CCN(CC4)C)C(C)(C)C 1.300 126625140 PUBCHEM:(126625140) 2 496.421 978 16.308 731137523253826613 731118130687819122 13459 +1 1 0.009 0.009 -380.267 0.987 0.126 13.306 C50H78N2O4 [M + Na]+ C50H78N2NaO4+ FWGIIZNRBKJDCA InChI=1S/C50H78N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-51-47(53)41-35-37-43-46-44(38-36-42(45(41)46)48(51)54)50(56)52(49(43)55)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34,39-40H2,1-2H3 N,N'-Dioctadecylnaphthalene-1,8:4,5-bisdicarbimide CCCCCCCCCCCCCCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CCCCCCCCCCCCCCCCCC)C1=O 18.800 101073026 PUBCHEM:(101073026) 2 793.585 979 16.310 731137578211792326 731118130763316598 13460 +1 1 0.453 0.453 -408.772 0.999 0.997 27.442 C32H52N2O3 [M + H]+ C32H53N2O3+ SMYWOYKKSFIZFQ InChI=1S/C32H52N2O3/c1-5-9-21-33(22-10-6-2)25-27-35-29-13-17-31(18-14-29)37-32-19-15-30(16-20-32)36-28-26-34(23-11-7-3)24-12-8-4/h13-20H,5-12,21-28H2,1-4H3 N-butyl-N-[2-[4-[4-[2-(dibutylamino)ethoxy]phenoxy]phenoxy]ethyl]butan-1-amine CCCCN(CCCC)CCOC1=CC=C(C=C1)OC2=CC=C(C=C2)OCCN(CCCC)CCCC 8.500 142778415 PUBCHEM:(142778415) 2 513.405 979 16.317 731137500906574691 731118130838814074 13462 +1 1 0.043 0.043 -494.951 0.604 0.988 33.039 C46H48N4O7 [M + H]+ C46H49N4O7+ XSEQZYMQTISPFO InChI=1S/C46H48N4O7/c1-26-4-7-33(40(54)18-26)41(55)21-29(51)6-5-27-20-43-42(22-39(27)53)56-17-15-46(13-2-3-14-46)36-10-11-38(52)31-8-9-32-30(12-16-48-44(32)47)34(31)19-28-23-49-37-25-50(24-35(28)37)45(36)57-43/h4,7-9,12,16,20,22-24,26,33,36,38,40-41,44-45,48,52-55H,2-3,5-6,13-14,18-19,21,25,47H2,1H3 CC1CC(C(C=C1)C(CC(=O)CCC2=CC3=C(C=C2O)OC#CC4(CCCC4)C5C#CC(C6=C(CC7=CN=C8C7=CN(C8)C5O3)C9=C(C=C6)C(NC=C9)N)O)O)O 5.100 163177106;163177107;163177108;163177109 COCONUT:(CNP0474811);PUBCHEM:(163177106 163177107 163177108 163177109) 2097154 769.359 979 16.320 731137518413599749 731118130876562814 13464 +1 1 0.034 0.034 -361.667 1.000 1.000 56.370 C30H48N2O3 [M + H]+ C30H49N2O3+ AWUQVZWPKFFNNP InChI=1S/C30H48N2O3/c1-7-27(24-13-16-26(17-14-24)34-21-19-31(9-3)10-4)28(8-2)25-15-18-30(29(33)23-25)35-22-20-32(11-5)12-6/h13-18,23,27-28,33H,7-12,19-22H2,1-6H3 2-[2-(diethylamino)ethoxy]-5-(4-{4-[2-(diethylamino)ethoxy]phenyl}hexan-3-yl)phenol CCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC(=C(C=C2)OCCN(CC)CC)O 7.000 163032467;163032468 COCONUT:(CNP0311420);SUPERNATURAL:(SN0017481);PUBCHEM:(163032467 163032468) 3145730 485.374 979 16.321 731137527330690104 731118130914311554 13465 +1 1 0.030 0.030 -309.936 1.000 0.017 88.881 C24H42N4O2 [M + Na]+ C24H42N4NaO2+ MHNPUUJSWIQIJL InChI=1S/C24H42N4O2/c1-17(2)21-14-19(15-22-26-27-23(30-22)24(4,5)6)18(3)13-20(21)16-25-7-8-28-9-11-29-12-10-28/h13,17,19-21,25H,7-12,14-16H2,1-6H3 ({4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl}methyl)[2-(morpholin-4-yl)ethyl]amine CC1=CC(C(CC1CC2=NN=C(O2)C(C)(C)C)C(C)C)CNCCN3CCOCC3 3.800 85501130;38031153 COCONUT:(CNP0177566);TeroMol:(TKC171481);SUPERNATURAL:(SN0225821);PUBCHEM:(85501130 38031153) 11534338 441.320 979 16.321 731137542853809283 731118130956254598 13466 +1 1 0.038 0.038 -361.015 1.000 0.970 47.526 C44H76N2O2 [M + H]+ C44H77N2O2+ HVXNRGFWLIAUQF InChI=1S/C44H76N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47)45-41-37-40(6-3)38-42(39-41)46-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,37-39H,4-5,7-36H2,1-2H3,(H,45,47)(H,46,48) N,N'-(5-Ethynyl-1,3-phenylene)bis(octadecaneamide) CCCCCCCCCCCCCCCCCC(=O)NC1=CC(=CC(=C1)C#C)NC(=O)CCCCCCCCCCCCCCCCC 17.300 101452978 PUBCHEM:(101452978) 2 665.598 979 16.322 731137510339564509 731118131006586250 13467 +1 1 0.022 0.022 -332.381 1.000 1.000 62.915 C38H54O16 [M + H]+ C38H55O16+ PPJDMVYGOXSPEM InChI=1S/C38H54O16/c1-16(2)34(45)51-27-18(5)26(47-20(7)39)25-31(48-21(8)40)37(14,53-23(10)42)15-38(25,54-24(11)43)30(44)19(6)28-32(50-28)36(12,13)33(49-22(9)41)29(27)52-35(46)17(3)4/h16-17,19,25-29,31-33H,5,15H2,1-4,6-14H3 1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate CC1C2C(O2)C(C(C(C(C(=C)C(C3C(C(CC3(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C)(C)C 3.400 163051678;163051679;132494638 COCONUT:(CNP0335555);SUPERNATURAL:(SN0291631);PUBCHEM:(163051678 163051679 132494638);LOTUS:(Q105212927) 271581186 767.345 979 16.323 731137641466091538 731118131144998286 13468 +1 1 0.412 0.412 -331.526 1.000 1.000 20.418 C44H82NO8P [M + H]+ C44H83NO8P+ HZHAEVXGLQPJBM InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/p+1 (2-Octadeca-4,7-dienoyloxy-3-octadec-4-enoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC 13.500 134737138;134737139;132993331;132993332 PUBCHEM:(134737138 134737139 132993331 132993332) 2 784.585 979 16.325 731137543180965005 731118131182747026 13471 +1 1 0.076 0.076 -502.594 1.000 1.000 122.983 C36H53NO7 [M + H]+ C36H54NO7+ DPIUYTPGQBRNHI InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41) 18-hydroxy-9-methoxy-3,6,19,24-tetramethyl-20-(3-methylbut-1-en-1-yl)-7-methylidene-21,26-dioxa-16-azabicyclo[13.10.3]octacosa-3,5,15(28),24-tetraene-17,22,27-trione CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C 5.500 163097402;85220076;119080539;119080541;152772169;10651394;10746321 COCONUT:(CNP0418528);SUPERNATURAL:(SN0071875);PUBCHEM:(163097402 85220076 119080539 119080541 152772169 10651394 10746321);LOTUS:(Q104986524 Q104986526) 271581186 612.391 980 16.325 731137545127122074 731118131224690070 13472 +1 1 0.043 0.043 -516.671 0.594 0.311 23.531 C46H48N4O7 [M + Na]+ C46H48N4NaO7+ XSEQZYMQTISPFO InChI=1S/C46H48N4O7/c1-26-4-7-33(40(54)18-26)41(55)21-29(51)6-5-27-20-43-42(22-39(27)53)56-17-15-46(13-2-3-14-46)36-10-11-38(52)31-8-9-32-30(12-16-48-44(32)47)34(31)19-28-23-49-37-25-50(24-35(28)37)45(36)57-43/h4,7-9,12,16,20,22-24,26,33,36,38,40-41,44-45,48,52-55H,2-3,5-6,13-14,18-19,21,25,47H2,1H3 CC1CC(C(C=C1)C(CC(=O)CCC2=CC3=C(C=C2O)OC#CC4(CCCC4)C5C#CC(C6=C(CC7=CN=C8C7=CN(C8)C5O3)C9=C(C=C6)C(NC=C9)N)O)O)O 5.100 163177106;163177107;163177108;163177109 COCONUT:(CNP0474811);PUBCHEM:(163177106 163177107 163177108 163177109) 2097154 791.341 980 16.326 731137644565682217 731118131270827418 13473 +1 1 0.989 0.989 -89.238 1.000 1.000 152.784 C28H41NO3 [M + H]+ C28H42NO3+ HHYUOMBMBJNFDL InChI=1S/C28H41NO3/c1-24(2)22-29-28(30)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-25-19-20-26-27(21-25)32-23-31-26/h12,14-21,24H,3-11,13,22-23H2,1-2H3,(H,29,30) (2E,4E,16E)-17-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)heptadeca-2,4,16-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 9.000 11282096 PUBCHEM:(11282096) 2 440.316 980 16.327 731137547870196902 731118131312770462 13474 +1 1 0.924 0.924 -54.380 1.000 1.000 157.626 C24H39NO [M + H]+ C24H40NO+ JGXUHTRSFANYPN InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-22-23-20-21-23/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,25,26) N-(cyclopropylmethyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1CC1 6.800 44589227 PUBCHEM:(44589227);PUBMED:(null) 66 358.311 980 16.327 731137513132970978 731118131392462242 13475 +1 1 0.063 0.069 -427.416 0.988 0.883 81.152 C38H50N6O9S [M + Na]+ C38H50N6NaO9S+ AWCLTDQQVULZEM InChI=1S/C38H50N6O9S/c1-23-33(40-30-19-26(51-3)15-16-28(30)39-23)52-27-20-31-32(45)42-38(35(47)43-54(49,50)37(2)17-18-37)21-24(38)11-7-5-4-6-8-14-29(34(46)44(31)22-27)41-36(48)53-25-12-9-10-13-25/h7,11,15-16,19,24-25,27,29,31H,4-6,8-10,12-14,17-18,20-22H2,1-3H3,(H,41,48)(H,42,45)(H,43,47) cyclopentyl N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate CC1=C(N=C2C=C(C=CC2=N1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC6CCCC6)C(=O)NS(=O)(=O)C7(CC7)C 4.400 137652104;164619547 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(137652104 164619547);PUBMED:(null) 16777282 789.327 980 16.329 731137735921818784 731118131434405286 13477 +1 1 0.099 0.099 -290.296 1.000 1.000 259.090 C34H49NO7 [M + H]+ C34H50NO7+ VYRJGXKRTSKCSF InChI=1S/C34H49NO7/c1-24(2)21-33(39)35-20-19-26(4)22-27(5)32-23-25(3)13-9-7-11-15-31(41-28(6)36)30(38)18-17-29(37)14-10-8-12-16-34(40)42-32/h7,9,12-13,16-22,27,29-32,37-38H,8,10-11,14-15,23H2,1-6H3,(H,35,39) [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate CC1=CC=CCCC(C(C=CC(CCCC=CC(=O)OC(C1)C(C)C=C(C)C=CNC(=O)C=C(C)C)O)O)OC(=O)C 6.000 89990117;57792629;57792648 PUBCHEM:(89990117 57792629 57792648) 2 584.360 980 16.329 731137774672993888 731118131472154026 13478 +1 1 0.055 0.070 -332.707 1.000 1.000 147.526 C31H41NO3 [M + H]+ C31H42NO3+ DHEJKONKJWLHGP InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34) 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC 9.500 122566 NORMAN:(NS00029229);PUBCHEM:(122566);DSSTox:(DTXSID7067661) 137439215618 476.317 980 16.330 731137563523339503 731118131509902766 13479 +1 1 0.660 0.660 -118.755 1.000 1.000 145.190 C28H46O3 [M + H]+ C28H47O3+ BJJRQELAOBGZAP InChI=1S/C28H46O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-28(6)17-15-24-18-26(30)23(5)25(19-29)27(24)31-28/h18-22,30H,7-17H2,1-6H3 6-Hydroxy-2,7-dimethyl-2-(4,8,12-trimethyltridecyl)chroman-8-carbaldehyde CC1=C(C=C2CCC(OC2=C1C=O)(C)CCCC(C)CCCC(C)CCCC(C)C)O 9.400 87217200 BloodExposome:(87217200);PUBCHEM:(87217200);PUBMED:(null) 4194370 431.353 980 16.330 731137782436650658 731118131589594546 13480 +1 1 0.053 0.053 -324.531 0.999 0.955 148.267 C26H42N2O3 [M + H]+ C26H43N2O3+ AOXDDHZNJFWTQX InChI=1S/C26H42N2O3/c1-20(2)26(19-27,22-17-23(29-4)25(31-6)24(18-22)30-5)14-10-15-28(3)16-13-21-11-8-7-9-12-21/h17-18,20-21H,7-16H2,1-6H3 5-[2-Cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile CC(C)C(CCCN(C)CCC1CCCCC1)(C#N)C2=CC(=C(C(=C2)OC)OC)OC 6.241 14183287 PUBCHEM:(14183287) 2 431.326 980 16.332 731137787855691550 731118131631537590 13482 +1 1 0.397 0.397 -56.284 1.000 0.999 219.884 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.410 980 16.333 731137820780978369 731118131677674938 13483 +1 1 0.059 0.059 -381.663 1.000 0.999 74.004 C35H52N2O5 [M + H]+ C35H53N2O5+ OSRQPURTEAIJPO InChI=1S/C35H52N2O5/c1-2-3-4-5-8-13-29(38)14-9-6-7-10-15-30(34(40)41)33(39)16-19-35(42)18-11-12-27(35)23-28-22-26-21-25-17-20-36-31(25)24-32(26)37-28/h17,20-22,24,27,29-30,33,38-39,42H,2-16,18-19,23H2,1H3,(H,40,41) 6-({2-[4-carboxylato-3-hydroxy-4-(7-hydroxytetradecyl)butyl]-2-hydroxycyclopentyl}methyl)pyrrolo[3,2-f]indol-1-ium CCCCCCCC(CCCCCCC(C(CCC1(CCCC1CC2=NC3=CC4=NC=CC4=CC3=C2)O)O)C(=O)O)O 6.900 162924480;162924481;162924482 COCONUT:(CNP0194137);SUPERNATURAL:(SN0274267);PUBCHEM:(162924480 162924481 162924482) 3145730 581.396 980 16.334 731137568241931567 731118131757366722 13485 +1 1 0.019 0.019 -159.278 1.000 0.684 66.802 C21H48N4 [M + Na]+ C21H48N4Na+ WANNEZCTLGJBNS InChI=1S/C21H48N4/c1-18(2)11-22(9)15-24(13-20(5)6)17-25(14-21(7)8)16-23(10)12-19(3)4/h18-21H,11-17H2,1-10H3 N-methyl-N'-[[[methyl(2-methylpropyl)amino]methyl-(2-methylpropyl)amino]methyl]-N,N'-bis(2-methylpropyl)methanediamine CC(C)CN(C)CN(CC(C)C)CN(CC(C)C)CN(C)CC(C)C 6.000 135209074 PUBCHEM:(135209074) 2 379.377 980 16.335 731137522700178480 731118131803504070 13486 +1 1 0.057 0.057 -712.061 1.000 1.000 40.417 C37H54N2O5 [M + H]+ C37H55N2O5+ VFFSCPLLHAZZTJ InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,34,38,40-42H,3-12,14,16-17,21,23-25H2,1-2H3 CCCCC1[C-](C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=C[C+](C=N4)C(CNCC(C)O)C5CCCC5)CO 6.700 163170560;163170562 COCONUT:(CNP0470706);PUBCHEM:(163170560 163170562) 2097154 607.411 980 16.335 731137646746720322 731118131841252810 13487 +1 1 0.362 0.429 -37.169 1.000 1.000 243.502 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 980 16.337 731137533664089155 731118131883195854 13488 +1 1 0.035 0.035 -476.790 1.000 1.000 53.311 C29H48N2O3 [M + H]+ C29H49N2O3+ VSNSBSZXWOFUMA InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h17-18,20-26,32-33H,8-15H2,1-7H3 Terminamine D CC(C1C(CC2C1(CCC3C2CCC4C3(CCC(C4O)N5CC(=C(C)C)C5=O)C)C)O)N(C)C 4.800 162862825;70697322;60201203;72681398 COCONUT:(CNP0126098);TeroMol:(TKC113947);SUPERNATURAL:(SN0398914);PUBCHEM:(162862825 70697322 60201203 72681398);LOTUS:(Q115968756 Q105292391);PUBMED:(null) 279969858 473.374 980 16.337 731137648546076771 731118131958693330 13489 +1 1 0.126 0.126 -344.759 1.000 1.000 161.012 C35H52N2O2 [M + H]+ C35H53N2O2+ USVKSPJVHHFVEE InChI=1S/C35H52N2O2/c1-29-11-13-31-32-14-12-30(2)28-34(32)35(33(31)27-29,15-7-3-5-9-17-36-19-23-38-24-20-36)16-8-4-6-10-18-37-21-25-39-26-22-37/h11-14,27-28H,3-10,15-26H2,1-2H3 4-[6-[2,7-Dimethyl-9-(6-morpholin-4-ylhexyl)fluoren-9-yl]hexyl]morpholine CC1=CC2=C(C=C1)C3=C(C2(CCCCCCN4CCOCC4)CCCCCCN5CCOCC5)C=C(C=C3)C 8.100 57738989 PUBCHEM:(57738989) 2 533.411 980 16.337 731137537048892495 731118132038385114 13492 +1 1 0.145 0.321 -220.291 1.000 1.000 196.160 C26H39NO [M + H]+ C26H40NO+ BCQCFJNWNSZSST InChI=1S/C26H39NO/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-17-26-18-16-24(19-26)27-25(26)28/h9,11,13,15-16,18,24H,6-8,10,12,14,17,19H2,1-5H3,(H,27,28) CC(=CCCC(=CCCC(=CCCC(=CCC12CC(C=C1)NC2=O)C)C)C)C 7.047 TeroMol:(TKC025890) 8388608 382.311 980 16.337 731137651092019311 731118131996442070 13491 +1 1 0.045 0.045 -520.647 1.000 1.000 49.941 C35H52N2O5 [M + Na]+ C35H52N2NaO5+ OSRQPURTEAIJPO InChI=1S/C35H52N2O5/c1-2-3-4-5-8-13-29(38)14-9-6-7-10-15-30(34(40)41)33(39)16-19-35(42)18-11-12-27(35)23-28-22-26-21-25-17-20-36-31(25)24-32(26)37-28/h17,20-22,24,27,29-30,33,38-39,42H,2-16,18-19,23H2,1H3,(H,40,41) 6-({2-[4-carboxylato-3-hydroxy-4-(7-hydroxytetradecyl)butyl]-2-hydroxycyclopentyl}methyl)pyrrolo[3,2-f]indol-1-ium CCCCCCCC(CCCCCCC(C(CCC1(CCCC1CC2=NC3=CC4=NC=CC4=CC3=C2)O)O)C(=O)O)O 6.900 162924480;162924481;162924482 COCONUT:(CNP0194137);SUPERNATURAL:(SN0274267);PUBCHEM:(162924480 162924481 162924482) 3145730 603.378 980 16.338 731137572868248902 731118132076133854 13493 +1 1 0.025 0.025 -743.640 1.000 0.999 256.729 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.417 980 16.339 731137598675801726 731118132113882594 13494 +1 1 0.352 0.352 -113.734 1.000 1.000 135.827 C26H49NO [M + H]+ C26H50NO+ IQSBTRRLPWYRMR InChI=1S/C26H49NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28)27-25-4-2/h2H,3,5-25H2,1H3,(H,27,28) N-prop-2-ynyltricosanamide CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC#C 10.800 58079626 PUBCHEM:(58079626) 2 392.389 980 16.340 731137598893905545 731118132155825638 13495 +1 1 0.047 0.047 -396.292 1.000 0.858 38.479 C48H76N2O4 [M + H]+ C48H77N2O4+ KCEFDWYFYUKNJE InChI=1S/C48H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-37-45(51)49(47(41)53)39-43-35-31-32-36-44(43)40-50-46(52)38-42(48(50)54)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-38H,3-30,33-34,39-40H2,1-2H3 3-Hexadecyl-1-[[2-[(3-hexadecyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione CCCCCCCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCCCCCCC 16.800 57197871 PUBCHEM:(57197871) 2 745.588 980 16.341 731137544477004943 731118132227128810 13496 +1 1 0.045 0.045 -254.502 1.000 0.999 92.417 C25H34O10 [M + H]+ C25H35O10+ BASHMUPTLJHSQJ InChI=1S/C25H34O10/c1-10-6-13(26)19(29)23(5)12(10)7-14-24-9-33-25(32,21(23)24)18(28)11(2)16(24)17(20(30)34-14)35-15(27)8-22(3,4)31/h6,11-12,14,16-19,21,28-29,31-32H,7-9H2,1-5H3 Soularubinone CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)OC(=O)CC(C)(C)O -0.500 118701223;157290287;10345630;100035;441809 COCONUT:(CNP0324453);TeroMol:(TKC053880 TKC094109);CHEBI:(9208);SUPERNATURAL:(SN0020485);KEGG:(C08784);MESH:(100035 441809);PUBCHEM:(118701223 157290287 10345630 100035 441809);DSSTox:(DTXSID70995595);LOTUS:(Q27108310);PUBMED:(null);KNAPSACK:(BASHMUPTLJHSQJ-UHFFFAOYSA-N) 137718923638 495.223 981 16.343 731137617415952174 731118132264877550 13498 +1 1 0.557 0.557 -233.131 1.000 1.000 86.486 C27H41NO3 [M + H]+ C27H42NO3+ FEZQSZONRKTTRN InChI=1S/C27H41NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13,15,17-20,23H,3-10,12,14,16,21-22H2,1-2H3,(H,28,29) 16-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCCC1=CC2=C(C=C1)OCO2 8.900 5315492;6324844;78384609 COCONUT:(CNP0323364);SUPERNATURAL:(SN0083942);PUBCHEM:(5315492 6324844 78384609);LOTUS:(Q104994294 Q104994295) 271581186 428.317 981 16.344 731137541717152885 731118132311014898 13499 +1 1 0.652 0.652 -95.024 1.000 1.000 99.923 C25H47NO [M + H]+ C25H48NO+ VVKZDCKMBYJIFY InChI=1S/C25H47NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)26-24-4-2/h4,11-12H,2-3,5-10,13-24H2,1H3,(H,26,27) (Z)-N-prop-2-enyldocos-13-enamide CCCCCCCCC=CCCCCCCCCCCCC(=O)NCC=C 9.800 10499836 PUBCHEM:(10499836) 2 378.374 981 16.346 731137542186914943 731118132466204154 13501 +1 1 0.296 0.296 -284.584 1.000 1.000 21.918 C42H80NO8P [M + Na]+ C42H80NNaO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 780.554 981 16.347 731137621497010018 731118132508147198 13504 +1 1 -Infinity -Infinity -375.547 1.000 0.462 65.225 C27H54N8O7 [M + H]+ C27H55N8O7+ XBGHHBPOITUYMJ InChI=1S/C27H54N8O7/c28-7-3-6-23(5-1-2-9-30-10-4-8-29)31-24(36)19-32-11-13-33(20-25(37)38)15-17-35(22-27(41)42)18-16-34(14-12-32)21-26(39)40/h23,30H,1-22,28-29H2,(H,31,36)(H,37,38)(H,39,40)(H,41,42) 2-[4-[2-[[1-Amino-8-(3-aminopropylamino)octan-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid C1CN(CCN(CCN(CCN1CC(=O)NC(CCCCNCCCN)CCCN)CC(=O)O)CC(=O)O)CC(=O)O -8.700 24861337 PUBCHEM:(24861337) 2 603.416 981 16.349 731137550185452717 731118132545895938 13505 +1 1 0.125 0.125 -325.804 1.000 1.000 119.578 C32H43NO3 [M + H]+ C32H44NO3+ NBQNQUFSCHHTOT InChI=1S/C32H43NO3/c1-4-5-8-14-30(34)19-16-27(2)13-9-6-10-15-31(35)26-28(3)29-17-20-32(21-18-29)36-25-24-33-22-11-7-12-23-33/h4-5,8-10,13-21,26,28,34-35H,6-7,11-12,22-25H2,1-3H3 (3E,5Z,8E,10E,12E,14E,16Z)-10-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]octadeca-3,5,8,10,12,14,16-heptaene-4,13-diol CC=CC=CC(=CC=C(C)C=CCC=CC(=CC(C)C1=CC=C(C=C1)OCCN2CCCCC2)O)O 8.100 141862061 PUBCHEM:(141862061) 2 490.332 981 16.350 731137584675214900 731118132587838982 13506 +1 2 0.682 0.682 -281.512 0.070 0.117 56.659 C33H34N4O3 [M + H]+ C33H35N4O3+ MNBHFGISVAFDMQ InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h12-14,34,38H,7-11H2,1-6H3,(H,39,40) Phytoporphyrin CCC1=C(C2=CC3=NC(=C4CC(=C5C4=NC(=C5C)C=C6C(=C(C(=N6)C=C1N2)C)CC)O)C(=C3C)CCC(=O)O)C 2.100 107940 COCONUT:(CNP0086061);HMDB:(HMDB0256518);BloodExposome:(107940);SUPERNATURAL:(SN0379180);MESH:(107940);PUBCHEM:(107940);PUBMED 7340110 535.270 981 16.350 731137564999734523 731118132621393418 13507 +1 1 0.065 0.065 -548.927 1.000 0.500 170.851 C40H59NO8 [M + H]+ C40H60NO8+ BRBGUWUGUQZTMQ InChI=1S/C40H59NO8/c1-23-12-14-31-25(3)33(42-35-39(31)29(23)16-18-37(5,44-35)46-48-39)20-27(22-41-28-10-8-7-9-11-28)21-34-26(4)32-15-13-24(2)30-17-19-38(6)45-36(43-34)40(30,32)49-47-38/h7-11,23-27,29-36,41H,12-22H2,1-6H3 N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propyl]aniline CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)CC(CC5C(C6CCC(C7C68C(O5)OC(CC7)(OO8)C)C)C)CNC9=CC=CC=C9)C 8.600 16099056;16121200 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16099056 16121200);PUBMED:(null) 16777282 682.432 981 16.350 731137590723401279 731118132667530766 13508 +1 1 0.125 0.125 -440.089 1.000 1.000 148.635 C42H63NO8 [M + H]+ C42H64NO8+ TYMNWMCNMIHOHP InChI=1S/C42H63NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20-21,26,29,31,33-36,44,47H,1,8-19,22-24,43H2,2-7H3 17-(4-amino-3-methylbutyl)-9,27-dihydroxy-6,10,13,27-tetramethyl-14-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)-22-methylidene-28,29,30-trioxapentacyclo[22.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷]triaconta-10,13-dien-18-one CC1CC23CCC4(O2)C(CCC(O4)CC(=C)CCCC(=O)C5(CCC(=C(C5C=C(C(CC1O3)O)C)C)C6C=C(C(=O)O6)C)CCC(C)CN)(C)O 4.000 21774400;102593591;162879356;165362893;73836268 COCONUT:(CNP0144928);SUPERNATURAL:(SN0363503);PUBCHEM:(21774400 102593591 162879356 165362893 73836268);DSSTox:(DTXSID501022181);LOTUS:(Q105267422) 137710534658 710.463 981 16.352 731137660537592123 731118132743028242 13509 +1 1 0.025 0.028 -365.357 1.000 0.841 46.024 C40H56O8 [M + Na]+ C40H56NaO8+ KGWOHBUSDGJUAQ InChI=1S/C40H56O8/c1-24-7-11-29-36(3,17-14-31(43)37(29,4)22-41)28(24)10-9-27-21-33(48-35(27)46)40(19-13-26-16-20-47-34(26)45)25(2)8-12-30-38(5,23-42)32(44)15-18-39(30,40)6/h9-10,16,21,28-33,41-44H,1-2,7-8,11-15,17-20,22-23H2,3-6H3 bisandrographolide B CC12CCC(C(C1CCC(=C)C2C=CC3=CC(OC3=O)C4(C(=C)CCC5C4(CCC(C5(C)CO)O)C)CCC6=CCOC6=O)(C)CO)O 6.300 75048865;44575280 TeroMol:(TKC016255);SUPERNATURAL:(SN0185314);PUBCHEM:(75048865 44575280);LOTUS:(Q105141011);PUBMED:(null) 277872706 687.388 981 16.352 731137592963159633 731118132797554198 13511 +1 1 0.025 0.025 -551.782 1.000 0.999 65.285 C36H54N2O4 [M + H]+ C36H55N2O4+ LXXWMMRPTABPCO InChI=1S/C36H55N2O4/c1-28(39)41-32-19-15-11-7-3-6-10-14-18-24-38-26-30-25-35(27-38)21-16-12-8-4-5-9-13-17-22-37-23-20-31(30)36(38,34(35)37)33(32)42-29(2)40/h6-7,10-11,15,19,30-34H,3-5,8-9,12-14,16-18,20-27H2,1-2H3/q+1 CC(=O)OC1C=CC=CCC=CCCC[N+]23CC4CC5(C2)CCCCCCCCCCN6C5C3(C4CC6)C1OC(=O)C 5.886 SUPERNATURAL:(SN0218455) 1048576 579.416 981 16.353 731137577683309999 731118132835302938 13512 +1 1 0.310 0.310 -162.480 1.000 1.000 241.573 C24H41NO [M + H]+ C24H42NO+ UFBCBSNKWKPSRJ InChI=1S/C24H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)25-23-6-4-2/h9-10,12-13,15-16,18-19H,3-8,11,14,17,20-23H2,1-2H3,(H,25,26) N-butyl arachidonoyl amine CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC 7.300 5283396 CHEBI:(187578);LIPIDMAPS:(LMFA08020011);PUBCHEM:(5283396);PUBMED:(null) 2147483746 360.326 981 16.355 731137552035140800 731118132889828894 13513 +1 1 0.031 0.031 -437.006 1.000 1.000 199.518 C38H58O3 [M + Na]+ C38H58NaO3+ ATQQULXELMEJIX InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3 3-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-5-methoxy-2-methylbenzene-1,4-diol CC1=C(C(=C(C=C1O)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 12.800 53481382;25200719;25244096 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0001735);HMDB:(HMDB0012147 HMDB0304230);MiMeDB:(MMDBc0031774);METACYC:(2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ);CHEBI:(61473);SUPERNATURAL:(SN0015114);FooDB:(FDB030601);PUBCHEM:(53481382 25200719 25244096);PUBCHEMANNOTATIONDRUG:(null) 1664092202 585.427 981 16.357 731137611862693647 731118132931771938 13514 +1 1 0.140 0.140 -260.829 1.000 0.043 69.326 C34H38O9 [M + H]+ C34H39O9+ WWAWLSLSRWWVCM InChI=1S/C34H38O9/c1-8-17(2)28(39)34-16-32(5)22(14-23(36)40-7)33(34,6)20-9-11-31(4)21(13-24(37)43-29(31)19-10-12-41-15-19)25(20)27(38)26(34)30(32)42-18(3)35/h8,10,12-13,15,22,26,29-30H,9,11,14,16H2,1-7H3 Thaixylomolin N CC=C(C)C(=O)C12CC3(C(C1(C4=C(C5=CC(=O)OC(C5(CC4)C)C6=COC=C6)C(=O)C2C3OC(=O)C)C)CC(=O)OC)C 3.000 132553988 TeroMol:(TKC063380);PUBCHEM:(132553988) 8388610 591.261 981 16.357 731137565909898525 731118132973714982 13515 +1 1 0.024 0.024 -512.107 1.000 0.998 22.322 C29H41NO3 [M + Na]+ C29H41NNaO3+ QIZGCKNXFZPTNC InChI=1S/C29H41NO3/c1-21(2)28-19-29(16-18-32-28,26-11-7-23(5)8-12-26)15-17-30(24(6)31)20-25-9-13-27(14-10-25)33-22(3)4/h7-14,21-22,28H,15-20H2,1-6H3 N-{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide CC1=CC=C(C=C1)C2(CCOC(C2)C(C)C)CCN(CC3=CC=C(C=C3)OC(C)C)C(=O)C 6.200 40839051;40911060;40911061;40911062;3396608 COCONUT:(CNP0304995);SUPERNATURAL:(SN0306742);PUBCHEM:(40839051 40911060 40911061 40911062 3396608) 3145730 474.298 981 16.358 731137567340156200 731118133049212458 13516 +1 1 0.319 0.319 -283.721 1.000 1.000 23.654 C42H80NO8P [M + H]+ C42H81NO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 758.570 982 16.358 731137822014103782 731118133133098542 13518 +1 1 0.019 0.019 -600.630 1.000 1.000 147.240 C29H41NO3 [M + H]+ C29H42NO3+ YHLNAFGXMQKMQX InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33) Arachidonoylphenylalaninate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O 7.600 155164448;156963067;122391298;122391299 HMDB:(HMDB0242001);METACYC:(CPD-25780);CHEBI:(134022 136606);PUBCHEM:(155164448 156963067 122391298 122391299);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 33556586 452.317 982 16.361 731137830654370133 731118133200207410 13520 +1 1 -Infinity -Infinity -299.251 1.000 1.000 94.247 C21H43F2N3O2 [M + Na]+ C21H43F2N3NaO2+ ZHQFBTZCMGGCRT InChI=1S/C21H43F2N3O2/c1-19(2,3)24-17-21(22,23)18-27-15-8-7-9-25-10-12-26(13-11-25)14-16-28-20(4,5)6/h24H,7-18H2,1-6H3 N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine CC(C)(C)NCC(COCCCCN1CCN(CC1)CCOC(C)(C)C)(F)F 2.700 134488842 PUBCHEM:(134488842) 2 430.323 982 16.362 731137580283778552 731118133250539062 13521 +1 1 -Infinity -Infinity -535.181 1.000 1.000 259.220 C27H53N9O5 [M + H]+ C27H54N9O5+ APYIFNRNYTUMBR InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33) 1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]-N-[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N -0.552 126808 MESH:(126808);PUBCHEM:(126808);DSSTox:(DTXSID20932192);PUBMED:(null) 137438953542 584.423 982 16.363 731137602593281697 731118133317647930 13522 +1 1 0.423 0.620 -94.910 1.000 1.000 198.977 C20H35NO [M + H]+ C20H36NO+ LTXZBFZNTPANLC InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h6-7,14-17,19H,4-5,8-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4,12-trienamide CCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 6.700 163086912 COCONUT:(CNP0400629);SUPERNATURAL:(SN0215335);PUBCHEM:(163086912) 3145730 306.280 982 16.364 731137573321233756 731118133367979582 13523 +1 1 0.060 0.060 -199.759 1.000 1.000 113.918 C29H41NO [M + H]+ C29H42NO+ PBHUWQRWLHYRTN InChI=1S/C29H41NO/c1-2-3-5-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-17-20-29(23-31,21-18-28)19-6-4-7-22-30/h4,7,9-12,23,26-28H,2-3,5-6,8,13-21H2,1H3 5-[1-Formyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pent-2-enenitrile CCCCCC1=CC=C(C=C1)C2CCC(CC2)C3CCC(CC3)(CCC=CC#N)C=O 8.500 88355448 PUBCHEM:(88355448) 2 420.327 982 16.364 731137577481983396 731118133481225794 13524 +1 1 -Infinity -Infinity -225.389 1.000 1.000 25.652 C17H36FNO2 [M + Na]+ C17H36FNNaO2+ XXSXWBBEUPLNPW InChI=1S/C17H36FNO2/c18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(19,15-20)16-21/h20-21H,1-16,19H2 2-Amino-2-(14-fluorotetradecyl)propane-1,3-diol C(CCCCCCCF)CCCCCCC(CO)(CO)N 4.400 21849378 PUBCHEM:(21849378) 2 328.261 982 16.367 731137578232763855 731118133556723270 13527 +1 1 -Infinity -Infinity -605.662 1.000 0.937 40.321 C47H76N2O4 [M + H]+ C47H77N2O4+ IBSCFIMKKQGWPM InChI=1S/C47H76N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(53)49(5)33-32-48-43(52)27-24-36(2)39-25-26-40-45-41(29-31-47(39,40)4)46(3)30-28-38(50)34-37(46)35-42(45)51/h7-8,10-11,13-14,16-17,19-20,36-42,45,50-51H,6,9,12,15,18,21-35H2,1-5H3,(H,48,52) N-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]-N-methylicosa-5,8,11,14,17-pentaenamide CCC=CCC=CCC=CCC=CCC=CCCCC(=O)N(C)CCNC(=O)CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C 10.000 118240986;124022220;123630578 PUBCHEM:(118240986 124022220 123630578) 2 733.588 982 16.368 731137579042264536 731118133632220750 13530 +1 1 0.038 0.038 -682.693 0.983 0.974 11.452 C29H47N3O3 [M + H]+ C29H48N3O3+ AZNDODVSUDZRAY InChI=1S/C29H47N3O3/c1-21(2)25-15-12-14-24(18-25)19-30-20-27(33)26-17-22(3)13-10-8-6-7-9-11-16-28(34)32(5)23(4)29(35)31-26/h10,12-15,18,21-23,26-27,30,33H,6-9,11,16-17,19-20H2,1-5H3,(H,31,35) (3S,12E,14S,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadec-12-ene-2,5-dione CC1CC(NC(=O)C(N(C(=O)CCCCCCC=C1)C)C)C(CNCC2=CC(=CC=C2)C(C)C)O 4.900 146048105 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(146048105) 16777218 486.369 982 16.368 731137600525489815 731118133674163794 13531 +1 1 0.232 0.348 -140.771 1.000 1.000 103.266 C21H41NO2 [M + H]+ C21H42NO2+ UDZAXLGLNUMCRX InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24) N-[(2S)-2-hydroxypropyl]octadec-9-enamide CCCCCCCCC=CCCCCCCCC(=O)NCC(C)O 6.800 6436066;98618816;98618817;90783455;90789504;13932023;66972;71478382;71478436 NORMAN:(NS00006863 NS00077272);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6436066 98618816 98618817 90783455 90789504 13932023 66972 71478382 71478436);DSSTox:(DTXSID60861735 DTXSID90883304) 137506324482 340.321 982 16.370 731137580673848850 731118133791604314 13533 +1 1 0.519 0.519 -241.214 1.000 1.000 117.901 C27H41NO3 [M + H]+ C27H42NO3+ FEZQSZONRKTTRN InChI=1S/C27H41NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13,15,17-20,23H,3-10,12,14,16,21-22H2,1-2H3,(H,28,29) 16-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCCC1=CC2=C(C=C1)OCO2 8.900 5315492;6324844;78384609 COCONUT:(CNP0323364);SUPERNATURAL:(SN0083942);PUBCHEM:(5315492 6324844 78384609);LOTUS:(Q104994294 Q104994295) 271581186 428.317 982 16.371 731137596972914295 731118133837741662 13535 +1 1 0.416 0.416 -360.865 1.000 0.294 25.709 C48H78N2O4 [M + H]+ C48H79N2O4+ JREWRIHLEPHLEE InChI=1S/C48H78N2O4/c1-5-9-13-17-21-25-33-49(34-26-22-18-14-10-6-2)39-29-31-41(43(51)37-39)45-47(53)46(48(45)54)42-32-30-40(38-44(42)52)50(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-38,47-48,53-54H,5-28,33-36H2,1-4H3 2,4-Bis[2-hydroxy-4-(dioctylamino)phenyl]cyclobuta-1,3-diene 1,3-dioxide CCCCCCCCN(CCCCCCCC)C1=CC(=O)C(=C2C(C(=C3C=CC(=CC3=O)N(CCCCCCCC)CCCCCCCC)C2O)O)C=C1 13.400 101060725 PUBCHEM:(101060725) 2 747.604 982 16.374 731137605827090118 731118133997125222 13539 +1 1 0.039 0.057 -441.678 1.000 1.000 133.844 C32H46N2O2 [M + H]+ C32H47N2O2+ ZULSSCAFEXMMQF InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29,32H,1,14-17,19H2,2-9H3 Culantraramine CC1=CC(C(C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C(=C)C)C3=C(C=CC(=C3)CCN(C)C)OC 6.600 14680301;14680302;154497792;162964895;162964896;162964897;100989809 COCONUT:(CNP0236140);TeroMol:(TKC131173 TKC131172 TKC131174 TKC023207);SUPERNATURAL:(SN0480587);PUBCHEM:(14680301 14680302 154497792 162964895 162964896 162964897 100989809);LOTUS:(Q105383791 Q105383788 Q105383792);KNAPSACK:(ZULSSCAFEXMMQF-UHFFFAOYSA-N) 279969810 491.364 983 16.375 731137606594647775 731118134072622702 13541 +1 1 0.040 0.040 -572.736 1.000 1.000 21.246 C27H41NO3 [M + K]+ C27H41KNO3+ GUZJOYUPXPLIPY InChI=1S/C27H41NO3/c1-15-11-23(28-14-15)25(31)16(2)19-5-6-20-18-13-24(30)22-12-17(29)7-9-27(22,4)21(18)8-10-26(19,20)3/h15-22,29H,5-14H2,1-4H3 7-hydroxy-9a,11a-dimethyl-1-[1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)-1-oxopropan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-5-one CC1CC(=NC1)C(=O)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C 4.300 162936161;162936162;162936163;162936164;162936165;10094067;10251938 COCONUT:(CNP0206284);SUPERNATURAL:(SN0116017);PUBCHEM:(162936161 162936162 162936163 162936164 162936165 10094067 10251938);LOTUS:(Q105020868 Q105020864 Q105020874) 271581186 466.272 983 16.376 731137579805627885 731118134110371442 13542 +1 1 0.040 0.069 -258.769 1.000 1.000 145.576 C25H45NO2 [M + H]+ C25H46NO2+ LQHZOOCHTRJKNA InChI=1S/C25H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h21H,3-20,23H2,1-2H3 Type III cyanolipid 20:0 ester CCCCCCCCCCCCCCCCCCCC(=O)OCC(=CC#N)C 10.200 131841365 LIPIDMAPS:(LMFA07030019);PUBCHEM:(131841365) 2147483650 392.353 983 16.376 731137611917219609 731118134148120182 13543 +1 1 0.407 0.407 -57.121 1.000 1.000 153.516 C22H41NO [M + H]+ C22H42NO+ QQCGKIZHTJLRNN InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24) N-Isobutyl-(2E,4E)-Octadecadienamide CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C 8.700 9974234;101713141;56633806 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0316621);HMDB:(HMDB0031678 HMDB0302880);CHEBI:(165576);LIPIDMAPS:(LMFA08020200 LMFA08020207);SUPERNATURAL:(SN0312159);FooDB:(FDB006647 FDB008338);PUBCHEM:(9974234 101713141 56633806);DSSTox:(DTXSID10718144 DTXSID701016819);LOTUS:(Q82656358 Q105225737 Q76810073 Q105225735);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140445220970 336.327 983 16.377 731137606267492050 731118134198451834 13544 +1 2 0.164 0.164 -245.624 0.138 0.001 50.780 C41H74N2O2 [M + H]+ C41H75N2O2+ JDCOMMNVTIZPBY InChI=1S/C41H74N2O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)43-39-38-42-40(44)36-34-32-30-28-26-14-12-10-8-6-4-2/h3-19,24-39H2,1-2H3,(H,42,44)(H,43,45) N-Tetradecanoyl-N'-(1-oxo-10,12-pentacosadiyne-1-yl)ethane-1,2-diamine CCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC 15.400 102309131 PUBCHEM:(102309131) 2 627.583 983 16.378 731137580023731701 731118134236200574 13545 +1 1 0.117 0.362 -166.717 1.000 1.000 158.023 C21H37NO [M + H]+ C21H38NO+ BFGAOVWMEHPBAM InChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20(2)23-21/h7-8,10-11,20H,3-6,9,12-19H2,1-2H3 2-(8,11-Heptadecadienyl)-5-methyl-2-oxazoline CCCCCC=CCC=CCCCCCCCC1=NCC(O1)C 7.000 5385583;101157 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5385583 101157) 67108866 320.295 983 16.378 731137661913323868 731118134286532226 13546 +1 1 0.074 0.074 -164.450 0.998 0.963 140.454 C18H42N4 [M + Na]+ C18H42N4Na+ GFBIZPHYEIUDRZ InChI=1S/C18H42N4/c1-3-19-15-11-17-21-13-9-7-5-6-8-10-14-22-18-12-16-20-4-2/h19-22H,3-18H2,1-2H3 N,N'-Bis(3-(ethylamino)propyl)-1,8-octanediamine CCNCCCNCCCCCCCCNCCCNCC 2.500 129742 MESH:(129742);PUBCHEM:(129742);DSSTox:(DTXSID40153645);PUBMED:(null) 137438953542 337.330 983 16.379 731137662538275183 731118134366224010 13548 +1 1 0.041 0.041 -280.214 1.000 1.000 33.202 C42H74N2O2 [M + H]+ C42H75N2O2+ NONPJGQZSURWFZ InChI=1S/C42H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)41-37(43)35-36-38(44)42(41)40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,43-44H,3-34H2,1-2H3 1-(3,6-Diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one CCCCCCCCCCCCCCCCCC(=O)C1=C(C(=N)C=CC1=N)C(=O)CCCCCCCCCCCCCCCCC 16.800 23128667 PUBCHEM:(23128667) 2 639.583 983 16.381 731137631936632713 731118134403972750 13549 +1 1 0.997 0.997 -44.110 1.000 1.000 63.643 C28H47NO3 [M + H]+ C28H48NO3+ PWVANWPPELSDII InChI=1S/C28H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h11-12,20-21,24,30-31H,2-10,13-19,22-23H2,1H3,(H,29,32) (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icos-9-enamide CCCCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 9.300 165154594 PUBCHEM:(165154594) 2 446.363 983 16.381 731137662781544825 731118134445915794 13550 +1 1 0.032 0.032 -370.593 1.000 0.000 39.454 C42H72N2O2 [M + H]+ C42H73N2O2+ QWSLZLXEWOGTCK InChI=1S/C42H72N2O2/c43-40(45)36-30-24-18-10-8-6-4-2-1-3-5-7-9-11-19-25-31-37-42(41(44)46,38-32-26-20-14-12-15-21-27-33-38)39-34-28-22-16-13-17-23-29-35-39/h38-39H,4,6-37H2,(H2,43,45)(H2,44,46) 2,2-Di(cyclodecyl)docosa-10,12-diynediamide C1CCCCC(CCCC1)C(CCCCCCCC#CC#CCCCCCCCCC(=O)N)(C2CCCCCCCCC2)C(=O)N 15.100 146453702 PUBCHEM:(146453702) 2 637.567 983 16.383 731137663263889790 731118134483664534 13551 +1 1 0.017 0.017 -366.768 1.000 0.999 99.682 C26H42N2O3 [M + H]+ C26H43N2O3+ SINCREJZYIHLQD InChI=1S/C26H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)27-22-23-18-20-24(21-19-23)26(30)28-31/h9-10,18-21,31H,2-8,11-17,22H2,1H3,(H,27,29)(H,28,30) N-hydroxy-4-[[[(Z)-octadec-9-enoyl]amino]methyl]benzamide CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC=C(C=C1)C(=O)NO 7.300 44454442 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(44454442);PUBMED:(null) 16777282 431.326 983 16.384 731137636789442523 731118134525607578 13552 +1 1 0.254 0.254 -178.935 1.000 1.000 144.505 C17H27NO [M + H]+ C17H28NO+ WLDVYOJSTZKTLY InChI=1S/C17H27NO/c1-14(2)7-6-10-17(5,18-13-19)16(4)11-8-15(3)9-12-16/h7-8H,6,9-12H2,1-5H3 CC1=CCC(CC1)(C)C(C)(CCC=C(C)C)N=C=O 5.600 163114918;163114919 COCONUT:(CNP0435380);SUPERNATURAL:(SN0413245);PUBCHEM:(163114918 163114919) 3145730 262.217 983 16.385 731137580652877325 731118134563356318 13553 +1 1 0.007 0.007 -282.023 1.000 0.000 55.893 C43H76N2O2 [M + H]+ C43H77N2O2+ MESRTQJZLFQKSO InChI=1S/C43H76N2O2/c1-3-5-7-8-9-14-19-25-30-40-34-35-41(31-26-20-15-13-18-23-29-37-45-39-47)43(42(40)32-24-6-4-2)33-27-21-16-11-10-12-17-22-28-36-44-38-46/h27,33-35,40-43H,3-26,28-32,36-37H2,1-2H3 3-Decyl-6-(9-isocyanatononyl)-5-(11-isocyanatoundec-1-enyl)-4-pentylcyclohexene CCCCCCCCCCC1C=CC(C(C1CCCCC)C=CCCCCCCCCCN=C=O)CCCCCCCCCN=C=O 19.300 90907740 PUBCHEM:(90907740) 2 653.598 983 16.387 731137580870981143 731118134676602534 13556 +1 1 0.274 0.325 -113.507 1.000 1.000 238.476 C29H38O2 [M + H]+ C29H39O2+ HQUNFTJZYUKGAX InChI=1S/C29H38O2/c1-22(12-8-9-13-23(2)16-11-17-26(5)30)14-10-15-24(3)18-19-28-25(4)20-27(31)21-29(28,6)7/h8-19,30H,20-21H2,1-7H3 4-(16-hydroxy-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl)-3,5,5-trimethylcyclohex-3-en-1-one CC1=C(C(CC(=O)C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)O)C)C 7.900 163057448 COCONUT:(CNP0344113);TeroMol:(TKC024563);SUPERNATURAL:(SN0132914);PUBCHEM:(163057448) 11534338 419.295 983 16.387 731137606313629396 731118134726934186 13557 +1 1 0.938 0.938 -49.285 1.000 1.000 153.378 C23H43NO [M + H]+ C23H44NO+ MXRZJYMPTOMQEY InChI=1S/C23H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13H,3-8,11,14-22H2,1-2H3,(H,24,25) N-pentyloctadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCCCCC 8.100 139961931;123757444;88542768 PUBCHEM:(139961931 123757444 88542768) 2 350.342 983 16.389 731137580959061531 731118134777265838 13558 +1 1 0.847 0.847 -51.738 1.000 1.000 196.217 C20H37NO [M + H]+ C20H38NO+ DVBUHWFEXOSULX InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4-dienamide CCCCCCCCCCCC=CC=CC(=O)NCC(C)C 7.600 6442402;179654 COCONUT:(CNP0363255);SUPERNATURAL:(SN0076264);PUBCHEM:(6442402 179654);LOTUS:(Q104989828 Q104989831) 271581186 308.295 983 16.391 731137637456336872 731118134823403186 13559 +1 1 0.125 0.125 -137.068 1.000 1.000 213.224 C21H39NO [M + H]+ C21H40NO+ VXMNUDFIHMERAX InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3 1-(piperidin-1-yl)hexadec-2-en-1-one CCCCCCCCCCCCCC=CC(=O)N1CCCCC1 7.800 53253850;75993195 COCONUT:(CNP0191143);SUPERNATURAL:(SN0402738);PUBCHEM:(53253850 75993195);LOTUS:(Q105298586 Q105298588);PUBMED:(null) 271581250 322.311 984 16.392 731137581110056477 731118134873734838 13560 +1 1 0.514 0.514 -254.854 1.000 1.000 99.700 C42H76N2O2 [M + H]+ C42H77N2O2+ DYMDLKVFFBVXIN InChI=1S/C42H76N2O2/c1-3-5-7-9-11-27-31-35-39-43-41(45)37-33-29-25-23-21-19-17-15-13-14-16-18-20-22-24-26-30-34-38-42(46)44-40-36-32-28-12-10-8-6-4-2/h3-12,17-40H2,1-2H3,(H,43,45)(H,44,46) N,N'-didecyldocosa-10,12-diynediamide CCCCCCCCCCNC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)NCCCCCCCCCC 15.200 146309117 PUBCHEM:(146309117) 2 641.598 984 16.392 731137581755979306 731118134915677882 13561 +1 1 0.025 0.025 -442.414 1.000 1.000 100.029 C33H45NO3 [M + H]+ C33H46NO3+ BHOYQNMXDNWFSL InChI=1S/C33H45NO3/c1-30(2)29-24-8-10-25(20-35)33(29,34)28-7-5-6-22-16-27(36)11-9-23(22)14-21-15-26(32(28,18-24)37-30)19-31(17-21)12-3-4-13-31/h9,11,16,21,24-26,28-29,35-36H,3-4,6,8,10,12-15,17-20,34H2,1-2H3 18'-amino-19'-(hydroxymethyl)-24',24'-dimethyl-25'-oxaspiro[cyclopentane-1,4'-hexacyclo[20.3.1.1²,⁶.0¹,¹⁷.0⁸,¹³.0¹⁸,²³]heptacosane]-8',10',12'-trien-15'-yn-11'-ol CC1(C2C3CCC(C2(C4C#CCC5=C(CC6CC(C4(C3)O1)CC7(C6)CCCC7)C=CC(=C5)O)N)CO)C 6.500 163099086;163099087;163099088 COCONUT:(CNP0420052);SUPERNATURAL:(SN0025707);PUBCHEM:(163099086 163099087 163099088) 3145730 504.348 984 16.393 731137645274519599 731118134957620926 13562 +1 1 0.040 0.040 -112.144 1.000 1.000 151.569 C16H38N4 [M + Na]+ C16H38N4Na+ QXOCYGPVDXDFLC InChI=1S/C16H38N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-16H2,1-2H3 Diethylhomospermine CCNCCCCNCCCCNCCCCNCC 1.400 60702 NORMAN:(NS00069988);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(60702);MESH:(60702);PUBCHEM:(60702);DSSTox:(DTXSID20152459);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137544073286 309.299 984 16.395 731137581357520417 731118135146364618 13566 +1 1 0.329 0.329 -307.304 1.000 0.996 17.834 C40H74N2O2 [M + H]+ C40H75N2O2+ YZZMAWYVIJPEJF InChI=1S/C40H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-39(43)35-36-40(44)42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-38H,3-32H2,1-2H3,(H,41,43)(H,42,44) (Z)-N,N'-bis(octadec-1-enyl)but-2-enediamide CCCCCCCCCCCCCCCCC=CNC(=O)C=CC(=O)NC=CCCCCCCCCCCCCCCCC 16.500 87787882 PUBCHEM:(87787882) 2 615.582 984 16.397 731137581676287524 731118135226056402 13569 +1 1 0.031 0.031 -425.597 1.000 0.949 36.494 C48H76N2O4 [M + H]+ C48H77N2O4+ KCEFDWYFYUKNJE InChI=1S/C48H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-37-45(51)49(47(41)53)39-43-35-31-32-36-44(43)40-50-46(52)38-42(48(50)54)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-38H,3-30,33-34,39-40H2,1-2H3 3-Hexadecyl-1-[[2-[(3-hexadecyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione CCCCCCCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCCCCCCC 16.800 57197871 PUBCHEM:(57197871) 2 745.588 984 16.397 731137609601963768 731118135263805142 13570 +1 1 0.035 0.035 -609.156 1.000 0.999 25.436 C31H52N2O3 [M + H]+ C31H53N2O3+ OBEQTYAHIYKMOQ InChI=1S/C31H52N2O3/c1-19(2)18-28(35)33(9)27-15-17-31(6)25-14-16-30(5)23(20(3)32(7)8)12-13-24(30)22(25)10-11-26(31)29(27)36-21(4)34/h18,20,22-27,29H,10-17H2,1-9H3 1-[1-(dimethylamino)ethyl]-7-(N,3-dimethylbut-2-enamido)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-6-yl acetate CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C)N(C)C(=O)C=C(C)C)C)C)N(C)C 6.900 163087823;163087824;5320367;10391285;12313882;12313883 COCONUT:(CNP0402991);TeroMol:(TKC109338);SUPERNATURAL:(SN0260695);PUBCHEM:(163087823 163087824 5320367 10391285 12313882 12313883);LOTUS:(Q105188977 Q105188976) 279969794 501.405 984 16.397 731137646029494330 731118135184113358 13568 +1 1 0.070 0.070 -216.490 0.994 0.003 56.657 C36H42O10 [M + H]+ C36H43O10+ FOGQAGLJUKZQEX InChI=1S/C36H42O10/c1-14(7-25(38)44-5)12-35(43)22-10-21(22)33(3)23(35)11-20-18(13-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(4)27(17)28(36)26(29(39)30(34)40)15(2)31(41)45-6/h7,16,19,21-24,28,30,37,40,43H,8-13H2,1-6H3 Shizukaol C CC(=CC(=O)OC)CC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O 1.800 77916084;70698108 COCONUT:(CNP0085256);TeroMol:(TKC157007);CHEBI:(69784);SUPERNATURAL:(SN0091097);PUBCHEM:(77916084 70698108);LOTUS:(Q110172855 Q27138126) 279969826 635.287 984 16.401 731137632343480217 731118135339302622 13572 +1 1 0.031 0.031 -616.696 1.000 1.000 126.835 C33H43NO3 [M + H]+ C33H44NO3+ LVFFTYVYAXMGPJ InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3 11'-amino-11'-(2-hydroxyethyl)-9',9'-dimethyl-8'-oxaspiro[cyclopentane-1,4'-hexacyclo[13.6.2.2⁷,¹⁰.1²,⁶.0⁷,¹².0¹⁶,²¹]hexacosane]-16',18',20',22'-tetraen-13'-yn-18'-ol CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C 6.100 162973229;162973230 COCONUT:(CNP0244876);SUPERNATURAL:(SN0216333);PUBCHEM:(162973229 162973230) 3145730 502.332 984 16.402 731137786962304773 731118135381245666 13573 +1 1 0.830 0.905 -42.184 1.000 1.000 166.485 C23H37NO [M + H]+ C23H38NO+ ZIEPIRVCAKINMK InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,9,12-tetraen-1-one CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1 6.800 156602813;75528923 COCONUT:(CNP0087010);SUPERNATURAL:(SN0471026);PUBCHEM:(156602813 75528923) 3145730 344.295 984 16.403 731137633538856894 731118135460937450 13575 +1 1 0.973 0.973 -19.148 1.000 1.000 236.238 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 984 16.403 731137671673469427 731118135515463406 13576 +1 1 0.044 0.044 -519.076 1.000 1.000 98.122 C36H52N2O4 [M + H]+ C36H53N2O4+ PUYWNZLOAVHNOL InChI=1S/C36H52N2O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-23-28-33(39)42-30-36(29-6-4-2)34(40)37(31-24-19-17-20-25-31)38(35(36)41)32-26-21-18-22-27-32/h17-22,24-27H,3-16,23,28-30H2,1-2H3 Hexadecanoic acid, (4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl ester CCCCCCCCCCCCCCCC(=O)OCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CCCC 11.500 3039093 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3039093);DSSTox:(DTXSID80962354) 137506062338 577.401 984 16.406 731137653872842908 731118135670652666 13580 +1 1 0.022 0.022 -104.896 1.000 1.000 86.982 C20H42Si [M + H]+ C20H43Si+ RQYACVQUAZQRHG InChI=1S/C20H42Si/c1-5-9-12-15-18-21(8-4,19-16-13-10-6-2)20-17-14-11-7-3/h8H,4-7,9-20H2,1-3H3 Vinyltrihexylsilane CCCCCC[Si](CCCCCC)(CCCCCC)C=C 9.087 614426 PUBCHEM:(614426) 2 311.314 984 16.406 731137672340363796 731118135628709622 13579 +1 1 0.710 0.710 -98.149 1.000 1.000 191.346 C24H39NO [M + H]+ C24H40NO+ JGXUHTRSFANYPN InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-22-23-20-21-23/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,25,26) N-(cyclopropylmethyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1CC1 6.800 44589227 PUBCHEM:(44589227);PUBMED:(null) 66 358.311 984 16.407 731137655592507590 731118135716790014 13581 +1 1 0.016 0.016 -288.360 1.000 0.962 94.164 C40H61NO7 [M + H]+ C40H62NO7+ GSPDUJZHEIJFTE InChI=1S/C40H61NO7/c1-23(2)31-26(42)21-40(41-34(46)47-24-11-10-12-24)20-19-38(8)25(32(31)40)13-14-28-37(7)17-16-29(48-30(43)22-35(3,4)33(44)45)36(5,6)27(37)15-18-39(28,38)9/h23-25,27-29H,10-22H2,1-9H3,(H,41,46)(H,44,45) 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(cyclobutyloxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid CC(C)C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)NC(=O)OC6CCC6)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C 8.000 58206452;44136574 PUBCHEM:(58206452 44136574) 2 668.453 984 16.407 731137605344745143 731118135754538754 13582 +1 1 0.249 0.249 -110.165 1.000 1.000 117.391 C20H39NO [M + H]+ C20H40NO+ BEYAPDNDPYAWHT InChI=1S/C20H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h16-17,19H,4-15,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadec-2-enamide CCCCCCCCCCCCCC=CC(=O)NCC(C)C 8.100 53253849;75993194 COCONUT:(CNP0120027);SUPERNATURAL:(SN0023680);PUBCHEM:(53253849 75993194);LOTUS:(Q104933742 Q104933744);PUBMED:(null) 271581250 310.311 984 16.408 731137605424436929 731118135838424838 13583 +1 1 0.233 0.233 -232.217 1.000 0.996 173.579 C38H57NO7 [M + H]+ C38H58NO7+ BNLWOAQJZUYHTO InChI=1S/C38H58NO7/c1-27-29(3)37(42)33(31(5)35(27)40)23-19-15-11-7-9-13-17-21-25-45-39(44)46-26-22-18-14-10-8-12-16-20-24-34-32(6)36(41)28(2)30(4)38(34)43/h7-26H2,1-6H3/q+1 Oxo-bis[10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]azanium CC1=C(C(=O)C(=C(C1=O)C)CCCCCCCCCCO[N+](=O)OCCCCCCCCCCC2=C(C(=O)C(=C(C2=O)C)C)C)C 10.700 89525299 PUBCHEM:(89525299) 2 640.422 985 16.412 731137622738524007 731118135888756490 13585 +1 1 0.043 0.043 -266.173 0.984 0.980 77.703 C38H60N4O [M + Na]+ C38H60N4NaO+ DEYSDFCRQNWEAF InChI=1S/C38H60N4O/c43-42(34-24-20-16-12-8-4-2-6-10-14-18-22-28-38-30-26-32-40-36-38)41-33-23-19-15-11-7-3-1-5-9-13-17-21-27-37-29-25-31-39-35-37/h13-14,17-18,25-26,29-32,35-36H,1-12,15-16,19-24,27-28,33-34H2 C1=CC(=CN=C1)CCC=CCCCCCCCCCCN=[N+](CCCCCCCCCCC=CCCC2=CN=CC=C2)[O-] 11.900 11519927;72992643 COCONUT:(CNP0428282);SUPERNATURAL:(SN0063988);PUBCHEM:(11519927 72992643);PUBMED 3145794 611.468 985 16.413 731137599300753036 731118135985225490 13587 +1 1 0.113 0.113 -270.316 0.955 0.000 96.924 C50H80N2O4 [M + H]+ C50H81N2O4+ RSLMNLCPNPXAKF InChI=1S/C50H80N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-39-47(53)51(49(43)55)41-45-37-33-34-38-46(45)42-52-48(54)40-44(50(52)56)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-40H,3-32,35-36,41-42H2,1-2H3 3-Heptadecyl-1-[[2-[(3-heptadecyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione CCCCCCCCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCCCCCCCC 17.900 56983884 PUBCHEM:(56983884) 2 773.620 985 16.413 731137616530954021 731118135934893838 13586 +1 1 0.024 0.024 -492.817 1.000 1.000 182.869 C46H70N4O7 [M - H2O + H]+ C46H69N4O6+ UCVIRQCMYXREEO InChI=1S/C46H70N4O7/c1-8-9-16-33(51)39(55)30(23-29-14-13-15-29)24-34(52)38-31-17-20-46(21-22-46)32(31)27-50(38)41(56)40(45(7)18-11-10-12-19-45)48-42(57)47-35(43(2,3)4)28-49-36(53)25-44(5,6)26-37(49)54/h8,29-32,35,38,40H,1,9-28H2,2-7H3,(H2,47,48,57) 1-[(1S)-2-[(3S,3aS,6aS)-3-[3-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea CC1(CC(=O)N(C(=O)C1)CC(C(C)(C)C)NC(=O)NC(C(=O)N2CC3C(C2C(=O)CC(CC4CCC4)C(=O)C(=O)CCC=C)CCC35CC5)C6(CCCCC6)C)C 7.600 161056570 PUBCHEM:(161056570) 2 773.520 985 16.414 731137605135029933 731118136069111574 13588 +1 1 0.004 0.004 -331.840 1.000 0.669 66.297 C38H56N2O4 [M + H]+ C38H57N2O4+ XSAGDAVPZXGOTP InChI=1S/C38H56N2O4/c1-3-5-7-9-11-13-15-17-19-23-31-27-35(41)39(37(31)43)29-33-25-21-22-26-34(33)30-40-36(42)28-32(38(40)44)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28H,3-20,23-24,29-30H2,1-2H3 1-[[2-[(2,5-Dioxo-3-undecylpyrrol-1-yl)methyl]phenyl]methyl]-3-undecylpyrrole-2,5-dione CCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCC 11.400 57107309 PUBCHEM:(57107309) 2 605.432 985 16.417 731137638060316651 731118136119443226 13590 +1 1 0.322 0.322 -281.981 1.000 1.000 16.656 C42H80NO8P [M + Na]+ C42H80NNaO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 780.554 985 16.417 731137638320363511 731118136194940702 13591 +1 1 0.030 0.030 -241.819 1.000 1.000 102.769 C34H52N2O2 [M + H]+ C34H53N2O2+ BOAQMRPOUZBUAD InChI=1S/C34H52N2O2/c1-5-9-11-13-15-17-27-37-31-23-19-29(20-24-31)35-33(7-3)34(8-4)36-30-21-25-32(26-22-30)38-28-18-16-14-12-10-6-2/h19-26H,5-18,27-28H2,1-4H3 CCCCCCCCOC1=CC=C(C=C1)N=C(CC)C(=NC2=CC=C(C=C2)OCCCCCCCC)CC 11.000 2755071 COCONUT:(CNP0439634);PUBCHEM:(2755071) 2097154 521.411 985 16.419 731137617990571852 731118136236883746 13593 +1 1 0.991 0.991 -75.734 1.000 1.000 143.203 C28H41NO3 [M + H]+ C28H42NO3+ HHYUOMBMBJNFDL InChI=1S/C28H41NO3/c1-24(2)22-29-28(30)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-25-19-20-26-27(21-25)32-23-31-26/h12,14-21,24H,3-11,13,22-23H2,1-2H3,(H,29,30) (2E,4E,16E)-17-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)heptadeca-2,4,16-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 9.000 11282096 PUBCHEM:(11282096) 2 440.317 985 16.422 731137621413123930 731118136320769834 13595 +1 1 0.061 0.061 -506.652 1.000 0.951 53.830 C35H52N2O5 [M + H]+ C35H53N2O5+ OSRQPURTEAIJPO InChI=1S/C35H52N2O5/c1-2-3-4-5-8-13-29(38)14-9-6-7-10-15-30(34(40)41)33(39)16-19-35(42)18-11-12-27(35)23-28-22-26-21-25-17-20-36-31(25)24-32(26)37-28/h17,20-22,24,27,29-30,33,38-39,42H,2-16,18-19,23H2,1H3,(H,40,41) 6-({2-[4-carboxylato-3-hydroxy-4-(7-hydroxytetradecyl)butyl]-2-hydroxycyclopentyl}methyl)pyrrolo[3,2-f]indol-1-ium CCCCCCCC(CCCCCCC(C(CCC1(CCCC1CC2=NC3=CC4=NC=CC4=CC3=C2)O)O)C(=O)O)O 6.900 162924480;162924481;162924482 COCONUT:(CNP0194137);SUPERNATURAL:(SN0274267);PUBCHEM:(162924480 162924481 162924482) 3145730 581.396 986 16.426 731137632616109986 731118136358518574 13596 +1 1 0.224 0.224 -239.265 1.000 0.999 146.118 C36H44O11 [M + H]+ C36H45O11+ DNPSPFNXLUXAJI InChI=1S/C36H44O11/c1-21(37)42-35-31-25(14-9-15-40-31)44-28-17-29-34(47-33(28)35)36(43-22(2)38)32-27(45-29)16-26(41-19-24-12-7-4-8-13-24)30(46-32)20-39-18-23-10-5-3-6-11-23/h3-8,10-13,25-36H,9,14-20H2,1-2H3 CC(=O)OC1C2C(CCCO2)OC3C1OC4C(C3)OC5CC(C(OC5C4OC(=O)C)COCC6=CC=CC=C6)OCC7=CC=CC=C7 3.100 101174378 PUBCHEM:(101174378) 2 653.298 986 16.427 731137662425028965 731118136404655922 13597 +1 1 0.009 0.009 -382.927 1.000 1.000 45.096 C43H74N2O2 [M + H]+ C43H75N2O2+ VSKVAVAHCJXXIX InChI=1S/C43H74N2O2/c1-4-7-10-12-14-16-19-24-28-38-31-32-39(29-25-20-17-15-18-22-27-34-44-36-46)42(40(38)30-23-9-6-3)41-35-43(41,45-37-47)33-26-21-13-11-8-5-2/h31-32,35,38-40,42H,4-30,33-34H2,1-3H3 3-Decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene CCCCCCCCCCC1C=CC(C(C1CCCCC)C2=CC2(CCCCCCCC)N=C=O)CCCCCCCCCN=C=O 18.800 22892431 PUBCHEM:(22892431) 2 651.583 986 16.428 731137632863573935 731118136446598966 13598 +1 1 0.084 0.084 -204.350 1.000 1.000 87.205 C24H47NO [M + H]+ C24H48NO+ FXUDPARCGRIVON InChI=1S/C24H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H2,25,26) Nervonamide CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N 9.900 17868995;53824061;11963502 PUBCHEMANNOTATIONBIO:(null);CHEBI:(146166);PUBCHEM:(17868995 53824061 11963502);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 50331746 366.373 986 16.428 731137618410002264 731118136496930618 13599 +1 1 0.105 0.105 -506.280 1.000 1.000 114.462 C43H71N3O9 [M + H]+ C43H72N3O9+ LPHKTNQCZHHWOT InChI=1S/C43H71N3O9/c1-5-6-7-8-9-28-24-55-38(26(28)3)39(52)40(4,53)33-14-17-43(54)35-29(13-16-42(33,43)18-19-47)41(15-12-27-10-11-34(44)45-23-27)21-32(50)31(49)20-30(41)37(51)36(35)46-22-25(2)48/h10-11,23,25-26,28-34,38-39,45-50,52-54H,5-9,12-22,24,44H2,1-4H3 CCCCCCC1COC(C1C)C(C(C)(C2CCC3(C2(CCC4C3=C(C(=O)C5C4(CC(C(C5)O)O)CCC6=CNC(C=C6)N)NCC(C)O)CCO)O)O)O 2.600 163145990;163145991 COCONUT:(CNP0455384);SUPERNATURAL:(SN0211703);PUBCHEM:(163145990 163145991) 3145730 774.524 986 16.428 731137672617187863 731118136572428094 13600 +1 1 0.113 0.113 -247.546 1.000 0.995 58.378 C36H44O11 [M + Na]+ C36H44NaO11+ DNPSPFNXLUXAJI InChI=1S/C36H44O11/c1-21(37)42-35-31-25(14-9-15-40-31)44-28-17-29-34(47-33(28)35)36(43-22(2)38)32-27(45-29)16-26(41-19-24-12-7-4-8-13-24)30(46-32)20-39-18-23-10-5-3-6-11-23/h3-8,10-13,25-36H,9,14-20H2,1-2H3 CC(=O)OC1C2C(CCCO2)OC3C1OC4C(C3)OC5CC(C(OC5C4OC(=O)C)COCC6=CC=CC=C6)OCC7=CC=CC=C7 3.100 101174378 PUBCHEM:(101174378) 2 675.280 986 16.430 731137638609770489 731118136614371138 13602 +1 1 0.183 0.344 -195.324 1.000 1.000 232.478 C25H39NO [M + H]+ C25H40NO+ YJWLCIANOBCQGW InChI=1S/C25H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3,(H,26,27) N-benzyloctadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC=CC=C1 7.800 77547621;155213456;68742556 COCONUT:(CNP0336837);BloodExposome:(68742556);LIPIDMAPS:(LMFA08020158);SUPERNATURAL:(SN0452383);PUBCHEM:(77547621 155213456 68742556);LOTUS:(Q27262675 Q105349514);PUBMED:(null) 2423259202 370.311 986 16.432 731137607936825071 731118136652119878 13603 +1 2 0.033 0.039 -86.181 0.199 0.000 159.797 C40H56O4 [M + H]+ C40H57O4+ PLVBBQBJTBWTDY InChI=1S/C40H56O4/c1-28(15-11-12-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34)16-13-17-29(2)18-14-19-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8/h11-23,32-34,41-42H,24-27H2,1-10H3 1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-17-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one CC(=CC=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C=CC=C(C)C=CC(=O)C3(CC(CC3(C)C)O)C 9.700 162856556;162856557;131752089 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0119380);HMDB:(HMDB0036913);TeroMol:(TKC099481 TKC163009);CHEBI:(192923);SUPERNATURAL:(SN0288946);FooDB:(FDB015877);PUBCHEM:(162856556 162856557 131752089);LOTUS:(Q105211256 Q105211257);PUBCHEMANNOTATIONDRUG:(null) 867172394 601.422 986 16.433 731137671698635260 731118136694062922 13604 +1 2 0.140 0.140 -261.684 0.254 1.000 51.680 C36H60N2O4 [M + Na]+ C36H60N2NaO4+ IYHWITCXGBNUHQ InChI=1S/C36H60N2O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-36(40)38-30-32-42-34-33-41-31-29-37-35(39)27-6-4-2/h2H,3,5-15,20-34H2,1H3,(H,37,39)(H,38,40) N-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCC#C 9.400 135014079 PUBCHEM:(135014079) 2 607.447 986 16.433 731137674085194292 731118136731811662 13605 +1 1 -Infinity -Infinity -341.762 1.000 1.000 104.005 C36H70NO5P [M + Na]+ C36H70NNaO5P+ FCWLBTDKBJNYLH InChI=1S/C36H70NO5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(38)34(33-42-43-40-31-32-41-43)37-36(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,34-35,38H,3-26,28,30-33H2,1-2H3,(H,37,39) N-[(E,2S,3R)-1-(1,3,2-dioxaphospholan-2-yloxy)-3-hydroxyoctadec-4-en-2-yl]hexadecanamide CCCCCCCCCCCCCCCC(=O)NC(COP1OCCO1)C(C=CCCCCCCCCCCCCC)O 13.200 90402565;90422196;90422293 PUBCHEM:(90402565 90422196 90422293) 2 650.490 986 16.433 731137685925714665 731118136798920530 13606 +1 2 0.102 0.102 -363.295 0.022 1.000 24.041 C42H76N2O2 [M + Na]+ C42H76N2NaO2+ CQISYTXUORWJSX InChI=1S/C42H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3,(H,43,45)(H,44,46) Octadecanamide, N,N'-1,4-phenylenebis- CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)NC(=O)CCCCCCCCCCCCCCCCC 17.100 85283 NORMAN:(NS00025249);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(85283);DSSTox:(DTXSID7066011) 137506324482 663.583 986 16.434 731137611061581578 731118137017024350 13609 +1 1 0.474 0.500 -145.152 1.000 1.000 196.565 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 986 16.434 731137633652103111 731118136907972442 13608 +1 1 0.129 0.129 -326.324 1.000 1.000 173.394 C28H55N7O7 [M + H]+ C28H56N7O7+ ZVEZCCWWYGDFFQ InChI=1S/C28H55N7O7/c1-16(2)14-21(26(39)34-22(28(41)42)15-17(3)4)33-25(38)20(11-7-9-13-30)32-27(40)23(18(5)36)35-24(37)19(31)10-6-8-12-29/h16-23,36H,6-15,29-31H2,1-5H3,(H,32,40)(H,33,38)(H,34,39)(H,35,37)(H,41,42) [(2S)-6-azaniumyl-1-[[(2S,3R)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]azanium CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N -0.560 78225728;71296062 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(78225728 71296062);PUBMED:(null) 16777282 602.426 986 16.434 731137706331003827 731118137058967394 13610 +1 1 0.029 0.029 -698.301 1.000 0.999 221.235 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.418 986 16.434 731137640031639559 731118137163824998 13611 +1 1 0.078 0.078 -442.023 1.000 0.000 103.260 C37H61N3O4 [M + H]+ C37H62N3O4+ LYYQYJDCVSEZBJ InChI=1S/C37H61N3O4/c1-23(2)27-14-18-36(7)16-10-12-25(5)32(36)34(27)38-29(41)20-40(22-31(43)44-9)21-30(42)39-35-28(24(3)4)15-19-37(8)17-11-13-26(6)33(35)37/h23-24,27-28,32-35H,5-6,10-22H2,1-4,7-9H3,(H,38,41)(H,39,42) CC(C)C1CCC2(CCCC(=C)C2C1NC(=O)CN(CC(=O)NC3C(CCC4(C3C(=C)CCC4)C)C(C)C)CC(=O)OC)C 8.100 163147029;122377053 COCONUT:(CNP0456002);TeroMol:(TKC076372);SUPERNATURAL:(SN0219218);PUBCHEM:(163147029 122377053) 11534338 612.471 986 16.435 731137656364259554 731118137218350954 13612 +1 1 0.333 0.333 -55.077 1.000 1.000 209.695 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.410 986 16.436 731137652098652289 731118137310625650 13614 +1 1 0.122 0.373 -167.983 1.000 1.000 172.057 C21H37NO [M + H]+ C21H38NO+ BFGAOVWMEHPBAM InChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20(2)23-21/h7-8,10-11,20H,3-6,9,12-19H2,1-2H3 2-(8,11-Heptadecadienyl)-5-methyl-2-oxazoline CCCCCC=CCC=CCCCCCCCC1=NCC(O1)C 7.000 5385583;101157 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5385583 101157) 67108866 320.295 986 16.436 731137657458972929 731118137264488302 13613 +1 1 0.299 0.378 -239.139 0.721 0.000 195.632 C27H41NO [M + K]+ C27H41KNO+ XRXKXXULHUCVCA InChI=1S/C27H41NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h13,16-17,20-25H,5-12,14-15H2,1-4H3 CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6=CC(=O)CCC56C)C)C 6.000 42622591;4068829;124859302;124906404;124906405;124906406;125032432;125032433;125032434;125032435;145865126;99597620;99597621;44725169;11025676 METACYC:(CPD-22278);PLANTCYC:(CPD-22278);PUBCHEM:(42622591 4068829 124859302 124906404 124906405 124906406 125032432 125032433 125032434 125032435 145865126 99597620 99597621 44725169 11025676);PUBMED:(null) 133186 434.282 986 16.436 731137659728091434 731118137352568694 13615 +1 1 0.062 0.062 -151.398 1.000 1.000 204.004 C27H40O3 [M + Na]+ C27H40NaO3+ KMEXQTNJLXZADX InChI=1S/C27H40O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h8,10-11,14,18,22-25,28-30H,2,7,9,12-13,15-17H2,1,3-5H3 CC(C=C=CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C 3.700 9547358;101628104;90985093;54001887;73946355 LIPIDMAPS:(LMST03020111 LMST03020112);PUBCHEM:(9547358 101628104 90985093 54001887 73946355) 2147483650 435.289 986 16.437 731137672998869544 731118137394511738 13616 +1 1 -Infinity -Infinity -387.349 0.918 0.873 40.161 C37H69N5O7 [M + H]+ C37H70N5O7+ RGCQWNQEQFIOCA InChI=1S/C37H69N5O7/c1-15-23(7)32(41(12)37(47)31(22(5)6)40-36(46)30(38-11)21(3)4)28(48-13)20-29(43)42-19-17-18-27(42)34(49-14)25(9)35(45)39-26(10)33(44)24(8)16-2/h16,21-23,25-28,30-34,38,44H,15,17-20H2,1-14H3,(H,39,45)(H,40,46) (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C(=CC)C)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC 4.100 90057196 PUBCHEM:(90057196) 2 696.526 986 16.441 731137638815291396 731118137432260478 13617 +1 1 0.206 0.531 -160.351 1.000 1.000 272.125 C29H38O4 [M + H]+ C29H39O4+ KQJSQWZMSAGSHN InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33) Celastrol CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O 5.900 118655639;86278396;124514827;4274774;58636951;124918707;124918708;124918709;145301071;5315765;124427328;124428705;74556206;162929441;162929442;162929443;162929444;162929445;146018846;16757868;92448147;129447953;131675556;132258338;92989205;92989206;92989207;122724;12302619;12302620;122130522;90233238;90488811;73945301;141262161;132988941 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0002385);TeroMol:(TKC151562 TKC151567 TKC151569 TKC151561 TKC151570 TKC151568 TKC151566 TKC066096 TKC151565 TKC103736 TKC103735 TKC151564);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(122724);SUPERNATURAL:(SN0192594);MESH:(122724);FooDB:(FDB022989);PUBCHEM:(118655639 86278396 124514827 4274774 58636951 124918707 124918708 124918709 145301071 5315765 124427328 124428705 74556206 162929441 162929442 162929443 162929444 162929445 146018846 16757868 92448147 129447953 131675556 132258338 92989205 92989206 92989207 122724 12302619 12302620 122130522 90233238 90488811 73945301 141262161 132988941);COCONUT:(CNP0199266);NORMAN:(NS00018041);CHEBI:(63959);DSSTox:(DTXSID2040993);LOTUS:(Q5057534 Q105144590 Q104170518);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(KQJSQWZMSAGSHN-UHFFFAOYSA-N) 138377691262 451.285 987 16.442 731137654040615088 731118137478397826 13618 +1 1 0.021 0.021 -66.928 1.000 1.000 98.309 C24H50Si [M + H]+ C24H51Si+ HARQKTHDJTYYEX InChI=1S/C24H50Si/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3 CCCCCCCCCCCC[Si]CCCCCCCCCCCC 11.062 18783464 PUBCHEM:(18783464) 2 367.377 987 16.443 731137621606061925 731118137520340870 13619 +1 1 0.275 0.275 -77.225 1.000 1.000 245.123 C20H26O2 [M + H]+ C20H27O2+ ALEYNJZRWWQENT InChI=1S/C20H26O2/c1-16(7-5-9-18(15-22)12-14-21)10-11-19-17(2)8-6-13-20(19,3)4/h5,7,9-12,14-15H,6,8,13H2,1-4H3 2-[4-Methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]but-2-enedial CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C=O)C 4.707 53648789 BloodExposome:(53648789);PUBCHEM:(53648789);PUBMED:(null) 4194370 299.201 987 16.444 731137648353138776 731118138665385866 13620 +1 1 0.227 0.276 -121.872 1.000 1.000 239.720 C29H38O2 [M + H]+ C29H39O2+ HQUNFTJZYUKGAX InChI=1S/C29H38O2/c1-22(12-8-9-13-23(2)16-11-17-26(5)30)14-10-15-24(3)18-19-28-25(4)20-27(31)21-29(28,6)7/h8-19,30H,20-21H2,1-7H3 4-(16-hydroxy-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl)-3,5,5-trimethylcyclohex-3-en-1-one CC1=C(C(CC(=O)C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)O)C)C 7.900 163057448 COCONUT:(CNP0344113);TeroMol:(TKC024563);SUPERNATURAL:(SN0132914);PUBCHEM:(163057448) 11534338 419.295 987 16.446 731138036468869518 731118138711523214 13621 +1 1 0.062 0.062 -537.508 1.000 1.000 92.963 C37H54N2O5 [M + H]+ C37H55N2O5+ VFFSCPLLHAZZTJ InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,34,38,40-42H,3-12,14,16-17,21,23-25H2,1-2H3 CCCCC1[C-](C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=C[C+](C=N4)C(CNCC(C)O)C5CCCC5)CO 6.700 163170560;163170562 COCONUT:(CNP0470706);PUBCHEM:(163170560 163170562) 2097154 607.412 987 16.446 731137665658837414 731118138749271954 13622 +1 1 0.125 0.125 -338.744 1.000 1.000 103.907 C32H43NO3 [M + H]+ C32H44NO3+ NBQNQUFSCHHTOT InChI=1S/C32H43NO3/c1-4-5-8-14-30(34)19-16-27(2)13-9-6-10-15-31(35)26-28(3)29-17-20-32(21-18-29)36-25-24-33-22-11-7-12-23-33/h4-5,8-10,13-21,26,28,34-35H,6-7,11-12,22-25H2,1-3H3 (3E,5Z,8E,10E,12E,14E,16Z)-10-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]octadeca-3,5,8,10,12,14,16-heptaene-4,13-diol CC=CC=CC(=CC=C(C)C=CCC=CC(=CC(C)C1=CC=C(C=C1)OCCN2CCCCC2)O)O 8.100 141862061 PUBCHEM:(141862061) 2 490.332 987 16.447 731138040507984321 731118138799603606 13623 +1 1 0.889 0.889 -159.128 1.000 1.000 98.924 C28H45NO3 [M + H]+ C28H46NO3+ MIMKTVPFFMZJLS InChI=1S/C28H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,21-23,30H,3-6,9,12-20,24H2,1-2H3,(H,29,31) N-[(4-hydroxy-3-methoxyphenyl)methyl]icosa-11,14-dienamide CCCCCC=CCC=CCCCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 8.500 20265101;54074094;24837766 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(20265101 54074094 24837766) 67108866 444.348 987 16.447 731137677377722953 731118138854129562 13624 +1 1 0.396 0.430 -36.560 1.000 1.000 247.759 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 987 16.450 731138049110501854 731118138904461214 13625 +1 1 -Infinity -Infinity -520.724 1.000 1.000 237.863 C27H53N9O5 [M + H]+ C27H54N9O5+ APYIFNRNYTUMBR InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33) 1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]-N-[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N -0.552 126808 MESH:(126808);PUBCHEM:(126808);DSSTox:(DTXSID20932192);PUBMED:(null) 137438953542 584.423 987 16.450 731137692145867593 731118139038678946 13626 +1 1 0.019 0.026 -502.875 1.000 1.000 88.860 C39H79NO5 [M + Na]+ C39H79NNaO5+ HPLMLTZVVPFTRF InChI=1S/C39H79NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(43)39(45)40-35(34-41)38(44)36(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35-38,41-44H,3-34H2,1-2H3,(H,40,45) 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)henicosanamide CCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O 14.200 138171005 LIPIDMAPS:(LMSP02030066);PUBCHEM:(138171005) 2147483650 664.586 987 16.452 731137654728480955 731118139080621990 13629 +1 2 0.664 0.664 -119.590 0.013 0.333 156.786 C28H46O3 [M - H2O + H]+ C28H45O2+ BJJRQELAOBGZAP InChI=1S/C28H46O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-28(6)17-15-24-18-26(30)23(5)25(19-29)27(24)31-28/h18-22,30H,7-17H2,1-6H3 6-Hydroxy-2,7-dimethyl-2-(4,8,12-trimethyltridecyl)chroman-8-carbaldehyde CC1=C(C=C2CCC(OC2=C1C=O)(C)CCCC(C)CCCC(C)CCCC(C)C)O 9.400 87217200 BloodExposome:(87217200);PUBCHEM:(87217200);PUBMED:(null) 4194370 413.342 987 16.452 731137655886108878 731118139202256818 13632 +1 1 0.025 0.025 -427.799 1.000 1.000 95.769 C26H45N3O2 [M + H]+ C26H46N3O2+ QFBNAGXBPHDTHX InChI=1S/C26H45N3O2/c1-25-10-8-19(30)16-18(25)4-5-20-21-6-7-23(26(21,2)11-9-22(20)25)27-24(31)17-29-14-12-28(3)13-15-29/h18-23,30H,4-17H2,1-3H3,(H,27,31) 3-beta-Hydroxy-17-beta-((N-methylpiperazino)acetylamino)-5-alpha-androstane CC12CCC(CC1CCC3C2CCC4(C3CCC4NC(=O)CN5CCN(CC5)C)C)O 3.535 3087513 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3087513);DSSTox:(DTXSID80921562) 137506062338 432.360 987 16.452 731138008497055926 731118139160313774 13631 +1 1 0.004 0.004 -498.925 1.000 0.398 30.038 C44H74N2O2 [M + Na]+ C44H74N2NaO2+ SEINFGRTGKIELD InChI=1S/C44H74N2O2/c1-3-7-39(8-4-1)45(43-27-31-47-32-28-43)41-23-19-37(20-24-41)17-15-35-11-13-36(14-12-35)16-18-38-21-25-42(26-22-38)46(40-9-5-2-6-10-40)44-29-33-48-34-30-44/h15-18,35-44H,1-14,19-34H2 N-cyclohexyl-N-[4-[2-[4-[2-[4-[cyclohexyl(oxan-4-yl)amino]cyclohexyl]ethenyl]cyclohexyl]ethenyl]cyclohexyl]oxan-4-amine C1CCC(CC1)N(C2CCC(CC2)C=CC3CCC(CC3)C=CC4CCC(CC4)N(C5CCCCC5)C6CCOCC6)C7CCOCC7 10.800 143426209 PUBCHEM:(143426209) 2 685.565 987 16.454 731137664006281603 731118139240005558 13633 +1 1 0.112 0.112 -349.009 1.000 0.999 14.181 C42H81NO5 [M + H]+ C42H82NO5+ IENYAWDTGDVSOI InChI=1S/C42H81NO5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-26-30-34-39(35-31-27-25-28-32-36-40(44)43-38-41(45)46)48-42(47)37-33-29-24-22-19-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,43,44)(H,45,46) CCCCCCCCCCCCCCCCCC(CCCCCCCC(=O)NCC(=O)O)OC(=O)CCCCCCCCCCCCC 16.800 164284020 PUBCHEM:(164284020) 2 680.617 987 16.455 731137677751016017 731118139277754298 13634 +1 1 0.006 0.006 -487.514 1.000 0.919 54.497 C45H76N2O2 [M + H]+ C45H77N2O2+ PYZMPIDZNPDYHG InChI=1S/C45H76N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38-48-44-35-32-42(33-36-44)46-47-43-34-37-45(41(3)40-43)49-39-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-37,40H,4-31,38-39H2,1-3H3 2-Methyl-[(E)-4,4'-azobis(1-(hexadecyloxy)benzene)] CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)OCCCCCCCCCCCCCCCC)C 19.500 132488329 PUBCHEM:(132488329) 2 677.599 987 16.456 731137656490088684 731118139319697342 13635 +1 1 0.050 0.072 -350.721 1.000 1.000 152.284 C31H41NO3 [M + H]+ C31H42NO3+ DHEJKONKJWLHGP InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34) 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC 9.500 122566 NORMAN:(NS00029229);PUBCHEM:(122566);DSSTox:(DTXSID7067661) 137439215618 476.317 987 16.456 731137664274717065 731118139357446082 13636 +1 2 0.026 0.026 -359.617 0.374 0.256 46.413 C26H51N5O3 [M + H]+ C26H52N5O3+ FRAUSFWQPAODSL InChI=1S/C26H51N5O3/c1-32-17-15-30-11-13-31(14-12-30)16-18-34-25-9-5-23(6-10-25)29-26-27-19-22(20-28-26)21-3-7-24(33-2)8-4-21/h21-29H,3-20H2,1-2H3 5-(4-methoxycyclohexyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]cyclohexyl]-1,3-diazinan-2-amine COCCN1CCN(CC1)CCOC2CCC(CC2)NC3NCC(CN3)C4CCC(CC4)OC 1.500 140515871 PUBCHEM:(140515871) 2 482.406 988 16.461 731137665033886102 731118139432943558 13637 +1 1 0.314 0.314 -281.517 1.000 1.000 20.098 C42H80NO8P [M + H]+ C42H81NO8P+ RXPVDHQFHIMZPN InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1 2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC 12.800 5313319;134765559;134765560;10190680;10190681;138257442;138257443;24778803 PUBCHEMANNOTATIONBIO:(null);CHEBI:(179019);LIPIDMAPS:(LMGP01010728);PUBCHEM:(5313319 134765559 134765560 10190680 10190681 138257442 138257443 24778803) 2164260898 758.570 988 16.462 731137656775301367 731118139470692298 13639 +1 1 0.062 0.062 -474.170 1.000 1.000 166.914 C34H50N2O2 [M + H]+ C34H51N2O2+ YGWGLTKJAUDPSS InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1 CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C 0.000 SUPERNATURAL:(SN0450068) 1048576 519.395 988 16.465 731137688920447773 731118139508441038 13640 +1 1 0.003 0.003 -410.005 1.000 0.955 30.204 C28H55N5O4 [M + H]+ C28H56N5O4+ MBTFYUYTXSSZNQ InChI=1S/C28H55N5O4/c1-13-14-15-16-30-26(35)23(19(6)7)32(11)28(37)24(20(8)9)33(12)27(36)22(18(4)5)31-25(34)21(29-10)17(2)3/h17-24,29H,13-16H2,1-12H3,(H,30,35)(H,31,34) (S)-2-((S)-N,3-dimethyl-2-((S)-3-methyl-2-(methylamino)butanamido)butanamido)-N,3-dimethyl-N-((S)-3-methyl-1-oxo-1-(pentylamino)butan-2-yl)butanamide CCCCCNC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC 4.800 122201552 PUBCHEM:(122201552) 2 526.432 988 16.465 731137666837436858 731118139550384082 13641 +1 1 0.679 0.679 -246.427 1.000 0.772 39.830 C44H78N2O2 [M + H]+ C44H79N2O2+ GQRHYMAIYYTLJW InChI=1S/C44H78N2O2/c1-4-6-13-19-33-25-36(33)28-37-26-34(37)21-15-9-8-10-17-23-41(47)45-30-32(3)31-46-42(48)24-18-12-11-16-22-39-43-40(44(39)43)29-38-27-35(38)20-14-7-5-2/h32-40,43-44H,4-31H2,1-3H3,(H,45,47)(H,46,48) N-[2-methyl-3-[7-[4-[(2-pentylcyclopropyl)methyl]-2-bicyclo[1.1.0]butanyl]heptanoylamino]propyl]-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanamide CCCCCC1CC1CC2CC2CCCCCCCC(=O)NCC(C)CNC(=O)CCCCCCC3C4C3C4CC5CC5CCCCC 14.700 146331987 PUBCHEM:(146331987) 2 667.614 988 16.465 731137656578169074 731118139588132822 13642 +1 1 0.024 0.024 -457.339 1.000 1.000 75.054 C34H36N4O7 [M + Na]+ C34H36N4NaO7+ LYIKEPUHFLJVIS InChI=1S/C34H36N4O7/c1-2-3-4-8-19-42-33(40)31(21-26-13-17-29(18-14-26)45-24-36)37-32(39)30(20-25-11-15-28(16-12-25)44-23-35)38-34(41)43-22-27-9-6-5-7-10-27/h5-7,9-18,30-31H,2-4,8,19-22H2,1H3,(H,37,39)(H,38,41) hexyl (2S)-3-(4-cyanatophenyl)-2-[[(2S)-3-(4-cyanatophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate CCCCCCOC(=O)C(CC1=CC=C(C=C1)OC#N)NC(=O)C(CC2=CC=C(C=C2)OC#N)NC(=O)OCC3=CC=CC=C3 7.100 19851268;194729 MESH:(194729);PUBCHEM:(19851268 194729);DSSTox:(DTXSID50910105);PUBMED 137438953542 635.248 988 16.465 731137699070663550 731118139659435994 13643 +1 1 0.008 0.008 -373.398 1.000 0.972 17.896 C45H78N2O2 [M + H]+ C45H79N2O2+ IZHJYIMFJVDHBX InChI=1S/C45H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-44(48)38-46-42-33-29-40(30-34-42)37-41-31-35-43(36-32-41)47-39-45(49)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-36,44-49H,3-28,37-39H2,1-2H3 1-[4-[[4-(2-Hydroxyhexadecylamino)phenyl]methyl]anilino]hexadecan-2-ol CCCCCCCCCCCCCCC(CNC1=CC=C(C=C1)CC2=CC=C(C=C2)NCC(CCCCCCCCCCCCCC)O)O 17.000 139758013 PUBCHEM:(139758013) 2 679.613 988 16.467 731137656804661497 731118139697184734 13645 +1 1 0.058 0.058 -434.008 1.000 1.000 38.991 C34H50N2O2 [M + Na]+ C34H50N2NaO2+ YGWGLTKJAUDPSS InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1 CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C 0.000 SUPERNATURAL:(SN0450068) 1048576 541.377 988 16.467 731137672994675238 731118139781070822 13647 +1 1 0.030 0.030 -384.306 1.000 1.000 95.411 C30H41NO2 [M + H]+ C30H42NO2+ ZONOHUKWKXUEAE InChI=1S/C30H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)29-26-25-28(27-32)31-29/h3-4,6-7,9-10,12-13,15-16,18-19,25-27,31H,2,5,8,11,14,17,20-24H2,1H3 CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)C1=CC=C(N1)C=O 8.400 163116273 COCONUT:(CNP0436639);SUPERNATURAL:(SN0476024);PUBCHEM:(163116273) 3145730 448.322 988 16.467 731137705022380967 731118139739127778 13646 +1 2 0.008 0.008 -288.667 0.487 0.846 23.865 C36H72NO5P [M + Na]+ C36H72NNaO5P+ INOSHAFMLINPLT InChI=1S/C36H72NO5P/c38-36-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-43(39,40)41/h1-35H2,(H2,39,40,41) 35-Isocyanatopentatriacontyl dihydrogen phosphate C(CCCCCCCCCCCCCCCCCN=C=O)CCCCCCCCCCCCCCCCCOP(=O)(O)O 16.400 87684503 PUBCHEM:(87684503) 2 652.501 988 16.467 731137675037301312 731118139818819562 13648 +1 1 0.285 0.285 -267.286 0.997 0.985 89.367 C33H40O11 [M + H]+ C33H41O11+ VLHYJGUZUVDVQZ InChI=1S/C33H40O11/c1-16(2)26(36)44-29-30(4,5)24(23(27(37)40-8)42-17(3)34)32(7)20-9-11-31(6)21(19(20)14-33(29,39)28(32)38)13-22(35)43-25(31)18-10-12-41-15-18/h10,12-16,20,23-25,29,39H,9,11H2,1-8H3 CC(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C=C4C3=CC1(C2=O)O)C5=COC=C5)C)C)C(C(=O)OC)OC(=O)C)(C)C 3.400 163114479;163114480 COCONUT:(CNP0434992);TeroMol:(TKC058030);SUPERNATURAL:(SN0393354);PUBCHEM:(163114479 163114480) 11534338 613.266 988 16.469 731137682914204370 731118139860762606 13649 +1 1 0.062 0.217 -258.464 1.000 1.000 193.761 C26H39NO [M + H]+ C26H40NO+ BCQCFJNWNSZSST InChI=1S/C26H39NO/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-17-26-18-16-24(19-26)27-25(26)28/h9,11,13,15-16,18,24H,6-8,10,12,14,17,19H2,1-5H3,(H,27,28) CC(=CCCC(=CCCC(=CCCC(=CCC12CC(C=C1)NC2=O)C)C)C)C 7.047 TeroMol:(TKC025890) 8388608 382.311 988 16.470 731137686294813428 731118139902705650 13650 +1 1 0.033 0.033 -410.628 1.000 1.000 157.157 C38H58O3 [M + Na]+ C38H58NaO3+ ATQQULXELMEJIX InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3 3-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-5-methoxy-2-methylbenzene-1,4-diol CC1=C(C(=C(C=C1O)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 12.800 53481382;25200719;25244096 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0001735);HMDB:(HMDB0012147 HMDB0304230);MiMeDB:(MMDBc0031774);METACYC:(2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ);CHEBI:(61473);SUPERNATURAL:(SN0015114);FooDB:(FDB030601);PUBCHEM:(53481382 25200719 25244096);PUBCHEMANNOTATIONDRUG:(null) 1664092202 585.427 988 16.471 731137782390513304 731118139944648694 13651 +1 1 0.031 0.051 -504.406 1.000 1.000 71.609 C32H46N2O2 [M + H]+ C32H47N2O2+ LLYGNRFRSDDNEH InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3 {2-[3-(5-{5-[2-(dimethylamino)ethyl]-2-methoxyphenyl}-3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-yl)-4-methoxyphenyl]ethyl}dimethylamine CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC 6.300 162939082;90475946 COCONUT:(CNP0209341);TeroMol:(TKC023204);SUPERNATURAL:(SN0209161);PUBCHEM:(162939082 90475946);LOTUS:(Q105153789 Q105153788) 279969794 491.364 988 16.473 731137783753662158 731118140062089218 13654 +1 1 0.014 0.014 -337.884 1.000 0.827 30.575 C46H80N2O2 [M + H]+ C46H81N2O2+ WUAIVORAKJWGGH InChI=1S/C46H80N2O2/c1-5-9-13-17-21-25-37-47(35-23-19-15-11-7-3)41-49-39-43-27-31-45(32-28-43)46-33-29-44(30-34-46)40-50-42-48(36-24-20-16-12-8-4)38-26-22-18-14-10-6-2/h27-34H,5-26,35-42H2,1-4H3 N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine CCCCCCCCN(CCCCCCC)COCC1=CC=C(C=C1)C2=CC=C(C=C2)COCN(CCCCCCC)CCCCCCCC 15.700 139955102 PUBCHEM:(139955102) 2 693.629 988 16.473 731137657341532412 731118140125003782 13655 +1 1 0.064 0.064 -363.904 0.997 0.998 44.449 C43H81NO5 [M + H]+ C43H82NO5+ WRNVUVKROQQEJE InChI=1S/C43H81NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-40(46)42(48)39(38-45)44-43(49)41(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h26,28,34-37,39-42,45-48H,3-25,27,29-33,38H2,1-2H3,(H,44,49) 2-hydroxy-N-(1,3,4-trihydroxypentacosa-5,9-dien-2-yl)octadec-3-enamide CCCCCCCCCCCCCCCC=CCCC=CC(C(C(CO)NC(=O)C(C=CCCCCCCCCCCCCCC)O)O)O 14.600 162946592;162946593 COCONUT:(CNP0217148);SUPERNATURAL:(SN0418096);PUBCHEM:(162946592 162946593) 3145730 692.617 988 16.474 731137658805344539 731118140166946826 13656 +1 1 0.806 0.868 -36.523 1.000 1.000 180.166 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 988 16.474 731137785662070509 731118140225667086 13657 +1 1 0.040 0.040 -267.482 1.000 0.889 45.446 C42H74N2O2 [M + H]+ C42H75N2O2+ AMIJIFFPMKBYQR InChI=1S/C42H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3 N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide CCCCCCCCCCCCCCCCCC(=O)N=C1C=CC(=NC(=O)CCCCCCCCCCCCCCCCC)C=C1 17.000 13437747 PUBCHEM:(13437747) 2 639.583 988 16.475 731137687473412879 731118140309553174 13659 +1 1 0.012 0.012 -486.067 1.000 1.000 109.158 C29H45NO3 [M + H]+ C29H46NO3+ CNHACNVJEKRLHF InChI=1S/C29H45NO3/c1-17(16-30-19(3)31)6-9-25-18(2)27-26(33-25)15-24-22-8-7-20-14-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17,21-24,26-27,32H,6,8-16H2,1-5H3,(H,30,31) N-(4-{16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-dien-6-yl}-2-methylbutyl)acetamide CC1=C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)O)C)C)CCC(C)CNC(=O)C 4.900 22212975;124712939;124712940;124897429;124897430;124898309;124898314;124898316;124898319;16395477;51443417;51443418;51443419;51443420;539090;99566875;99566876;99566877;99566878;99642150;99974616;11871466;11871467;11871468;11871469 COCONUT:(CNP0372303);SUPERNATURAL:(SN0050440);PUBCHEM:(22212975 124712939 124712940 124897429 124897430 124898309 124898314 124898316 124898319 16395477 51443417 51443418 51443419 51443420 539090 99566875 99566876 99566877 99566878 99642150 99974616 11871466 11871467 11871468 11871469) 3145730 456.348 989 16.476 731137796273659885 731118140351496218 13660 +1 1 -Infinity -Infinity -360.172 0.990 0.939 104.102 C27H54N8O7 [M + H]+ C27H55N8O7+ XBGHHBPOITUYMJ InChI=1S/C27H54N8O7/c28-7-3-6-23(5-1-2-9-30-10-4-8-29)31-24(36)19-32-11-13-33(20-25(37)38)15-17-35(22-27(41)42)18-16-34(14-12-32)21-26(39)40/h23,30H,1-22,28-29H2,(H,31,36)(H,37,38)(H,39,40)(H,41,42) 2-[4-[2-[[1-Amino-8-(3-aminopropylamino)octan-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid C1CN(CCN(CCN(CCN1CC(=O)NC(CCCCNCCCN)CCCN)CC(=O)O)CC(=O)O)CC(=O)O -8.700 24861337 PUBCHEM:(24861337) 2 603.417 989 16.476 731137819933728906 731118140397633566 13661 +1 1 0.463 0.463 -114.173 1.000 1.000 196.521 C24H39NO [M + H]+ C24H40NO+ JGXUHTRSFANYPN InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-22-23-20-21-23/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,25,26) N-(cyclopropylmethyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1CC1 6.800 44589227 PUBCHEM:(44589227);PUBMED:(null) 66 358.311 989 16.478 731137655999355098 731118140481519654 13663 +1 1 0.065 0.065 -441.929 1.000 0.991 95.890 C39H57NO7 [M + H]+ C39H58NO7+ YKVCDLPSJZNTSU InChI=1S/C39H57NO7/c1-13-33(42)46-36(5,6)25-27-45-39(11,12)32-21-17-30(18-22-32)37(7,8)29-15-19-31(20-16-29)38(9,10)44-26-24-35(3,4)40-47-34(43)23-14-28(2)41/h13,15-22,40H,1,14,23-27H2,2-12H3 [[2-Methyl-4-[2-[4-[2-[4-[2-(3-methyl-3-prop-2-enoyloxybutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butan-2-yl]amino] 4-oxopentanoate CC(=O)CCC(=O)ONC(C)(C)CCOC(C)(C)C1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)C(C)(C)OCCC(C)(C)OC(=O)C=C 6.900 138526331 PUBCHEM:(138526331) 2 652.422 989 16.478 731137666850019779 731118140536045610 13664 +1 1 0.871 0.871 -93.697 1.000 1.000 230.522 C23H41NO [M + H]+ C23H42NO+ KEKYDAUAAYJDRA InChI=1S/C23H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-21-20-22(2)3/h8-9,16-19,22H,4-7,10-15,20-21H2,1-3H3,(H,24,25) N-(3-methylbutyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCCC(C)C 8.200 162920928 COCONUT:(CNP0190380);SUPERNATURAL:(SN0183400);PUBCHEM:(162920928);LOTUS:(Q105140013 Q105140014) 271581186 348.326 989 16.479 731137668288666075 731118140619931698 13666 +1 1 0.110 0.110 -357.029 1.000 1.000 38.385 C42H83NO5 [M + H]+ C42H84NO5+ GBGUSZWBYGKEBA InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-41(47)42(48)43-39(37-44)40(46)36-35-38(45)33-31-29-27-25-14-12-10-8-6-4-2/h35-36,38-41,44-47H,3-34,37H2,1-2H3,(H,43,48) (2S)-N-[(2S,3R,4E,6R)-1,3,6-Trihydroxy-4-octadecene-2-yl]-2-hydroxytetracosaneamide CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C=CC(CCCCCCCCCCCC)O)O)O 15.000 101248088;25119641;73020198;11585608;11592784;138319361 BloodExposome:(11592784);METACYC:(CPD-21998);LIPIDMAPS:(LMSP02010185);PUBCHEM:(101248088 25119641 73020198 11585608 11592784 138319361) 2151680002 682.633 989 16.481 731137668901034465 731118140661874742 13667 +1 1 0.081 0.241 -224.115 1.000 1.000 11.617 C23H41NO [M + Na]+ C23H41NNaO+ UERAZPOYTMCFJX InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h9-10,17,20H,2-8,11-16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,9-dien-1-one CCCCCCCCC=CCCCCCC=CC(=O)N1CCCCC1 7.900 162860805 COCONUT:(CNP0123834);SUPERNATURAL:(SN0368410);PUBCHEM:(162860805);LOTUS:(Q105271080 Q105271078) 271581186 370.308 989 16.482 731137667110066641 731118140699623482 13668 +1 1 0.021 0.021 -422.183 1.000 1.000 61.356 C45H80N2O2 [M + H]+ C45H81N2O2+ JZQUBNNRJOIFLO InChI=1S/C45H80N2O2/c1-3-5-7-9-12-18-27-35-43(37-29-20-14-11-16-22-31-39-46)44(36-28-19-13-10-8-6-4-2)38-30-21-15-17-23-32-40-47-45(48)49-41-42-33-25-24-26-34-42/h24-26,33-34,43-44H,3-23,27-32,35-38,40-41H2,1-2H3,(H,47,48) benzyl N-[10-(8-cyanooctyl)-9-nonylnonadecyl]carbamate CCCCCCCCCC(CCCCCCCCC#N)C(CCCCCCCCC)CCCCCCCCNC(=O)OCC1=CC=CC=C1 18.400 67990981 PUBCHEM:(67990981) 2 681.630 989 16.482 731137667554662871 731118140741566526 13669 +1 2 0.069 0.069 -717.364 0.023 0.000 133.614 C42H81NO10 [M + Na]+ C42H81NNaO10+ UOYJAJMATCZNPY InChI=1S/C42H81NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(45)37(47)33(32-52-42-40(50)39(49)38(48)36(31-44)53-42)43-41(51)35(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25,27,33-40,42,44-50H,3-24,26,28-32H2,1-2H3,(H,43,51) N-(3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadec-6-en-2-yl)-2-hydroxyheptadecanamide CCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CC=CCCCCCCCCCCCC)O)O)O 10.400 162979985;162979986 COCONUT:(CNP0252039);SUPERNATURAL:(SN0376228);PUBCHEM:(162979985 162979986);LOTUS:(Q110195544) 271581186 782.577 989 16.482 731137672290032139 731118140779315266 13670 +1 1 0.937 0.937 -196.014 0.961 0.001 33.918 C45H82N2O2 [M + H]+ C45H83N2O2+ HXACBUVJOAPUJG InChI=1S/C45H82N2O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-45(49)47-43-42-46-44(48)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h3-21,26-43H2,1-2H3,(H,46,48)(H,47,49) N-Octadecanoyl-N'-(1-oxo-10,12-pentacosadiyne-1-yl)ethane-1,2-diamine CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC 17.600 102309127 PUBCHEM:(102309127) 2 683.645 989 16.483 731137657995843858 731118140821258310 13671 +1 1 0.012 0.012 -366.956 1.000 1.000 58.044 C42H85NO5 [M + H]+ C42H86NO5+ DKWKEHUBUOQHPO InChI=1S/C42H85NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-35-40(46)42(48)43-38(36-44)41(47)39(45)34-31-28-25-22-20-17-18-21-24-27-30-33-37(2)3/h37-41,44-47H,4-36H2,1-3H3,(H,43,48) CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC(C)C)O)O)O 15.500 163108266;163108267 COCONUT:(CNP0428369);SUPERNATURAL:(SN0068488);PUBCHEM:(163108266 163108267) 3145730 684.649 989 16.483 731137660751501640 731118140863201354 13672 +1 1 0.456 0.456 -131.505 1.000 1.000 116.637 C22H41NO2 [M + H]+ C22H42NO2+ MWQCBVWCBTUPDQ InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25) N-(2-hydroxyethyl)icosa-11,14-dienamide CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO 6.700 5283444;49824003 CHEBI:(73733);LIPIDMAPS:(LMFA08040002);SUPERNATURAL:(SN0237370);PUBCHEM:(5283444 49824003);LOTUS:(Q27144074);PUBMED:(null) 2416967778 352.321 989 16.483 731137672805931555 731118140900950094 13673 +1 1 0.023 0.023 -498.957 1.000 1.000 120.409 C33H45NO3 [M + H]+ C33H46NO3+ DBYVTANBKWXNHX InChI=1S/C33H45NO3/c1-30(2)29-18-24-9-11-26-23-16-22-8-10-25(36)17-21(22)6-5-7-28(32(29,34)14-15-35)33(24,37-30)27(26)20-31(19-23)12-3-4-13-31/h8,10,17,23-24,26-29,35-36H,3-4,6,9,11-16,18-20,34H2,1-2H3 26'-amino-26'-(2-hydroxyethyl)-25',25'-dimethyl-24'-oxaspiro[cyclopentane-1,9'-hexacyclo[20.3.1.0³,²³.0⁶,¹¹.0⁷,²³.0¹³,¹⁸]hexacosane]-13',15',17'-trien-20'-yn-16'-ol CC1(C2CC3CCC4C5CC6=C(CC#CC(C2(CCO)N)C3(C4CC7(C5)CCCC7)O1)C=C(C=C6)O)C 6.500 163069258;163069259;163069260 COCONUT:(CNP0362030);SUPERNATURAL:(SN0061685);PUBCHEM:(163069258 163069259 163069260) 3145730 504.348 989 16.484 731137678111726186 731118140942893138 13674 +1 1 0.062 0.062 -396.592 0.960 0.971 38.187 C33H61N5O5 [M + H]+ C33H62N5O5+ OOXJHRNTACMKBR InChI=1S/C33H61N5O5/c1-6-9-17-38(36-31(41)23(4)5)22-29(39)28(18-24-13-11-10-12-14-24)35-32(42)26-19-25(30(34)40)20-27(21-26)33(43)37(15-7-2)16-8-3/h23-29,39H,6-22H2,1-5H3,(H2,34,40)(H,35,42)(H,36,41) 1-N-[4-[butyl-(2-methylpropanoylamino)amino]-1-cyclohexyl-3-hydroxybutan-2-yl]-3-N,3-N-dipropylcyclohexane-1,3,5-tricarboxamide CCCCN(CC(C(CC1CCCCC1)NC(=O)C2CC(CC(C2)C(=O)N(CCC)CCC)C(=O)N)O)NC(=O)C(C)C 4.900 145854644 PUBCHEM:(145854644) 2 608.474 989 16.485 731137658788567319 731118140984836182 13675 +1 1 0.704 0.704 -86.477 1.000 1.000 217.079 C24H41NO [M + H]+ C24H42NO+ JDJGPYKZQFCHTJ InChI=1S/C24H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h8-9,11-12,14-15,17-18,23H,4-7,10,13,16,19-22H2,1-3H3,(H,25,26) (5Z,8Z,11Z,14Z)-N-Isobutyl-5,8,11,14-icosatetrenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)C 7.400 10784715 PUBCHEM:(10784715);PUBMED:(null) 66 360.327 989 16.485 731137660483066166 731118141077110878 13677 +1 1 0.105 0.488 -124.835 1.000 1.000 211.884 C22H37NO [M + H]+ C22H38NO+ FCHAVFLICKAOOF InChI=1S/C22H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(2)3/h8-9,11-12,14-15,17-18H,4-7,10,13,16,19-21H2,1-3H3 N,N-dimethylicosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(C)C 6.200 53394527;87549663;5283408 CHEBI:(191067);LIPIDMAPS:(LMFA08020023);PUBCHEM:(53394527 87549663 5283408);DSSTox:(DTXSID40694028);PUBMED:(null) 139586437218 332.296 989 16.485 731137662550858098 731118141123248226 13678 +1 1 0.597 0.597 -126.416 1.000 1.000 139.481 C23H43NO2 [M + H]+ C23H44NO2+ SJZSLZDOZDKKND InChI=1S/C23H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h15-16,19,25H,3-14,17-18,20-21H2,1-2H3,(H,24,26) Semiplenamide A CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCO 7.700 85128014;10384247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0191590);LIPIDMAPS:(LMFA08040066);SUPERNATURAL:(SN0347617);PUBCHEM:(85128014 10384247);DSSTox:(DTXSID301334289);LOTUS:(Q104197370 Q77425345);PUBMED:(null);KNAPSACK:(SJZSLZDOZDKKND-UHFFFAOYSA-N) 139874795602 366.337 989 16.486 731137661011548492 731118141219717226 13680 +1 1 0.080 0.080 -360.340 1.000 0.000 30.880 C44H74N2O2 [M + H]+ C44H75N2O2+ SEINFGRTGKIELD InChI=1S/C44H74N2O2/c1-3-7-39(8-4-1)45(43-27-31-47-32-28-43)41-23-19-37(20-24-41)17-15-35-11-13-36(14-12-35)16-18-38-21-25-42(26-22-38)46(40-9-5-2-6-10-40)44-29-33-48-34-30-44/h15-18,35-44H,1-14,19-34H2 N-cyclohexyl-N-[4-[2-[4-[2-[4-[cyclohexyl(oxan-4-yl)amino]cyclohexyl]ethenyl]cyclohexyl]ethenyl]cyclohexyl]oxan-4-amine C1CCC(CC1)N(C2CCC(CC2)C=CC3CCC(CC3)C=CC4CCC(CC4)N(C5CCCCC5)C6CCOCC6)C7CCOCC7 10.800 143426209 PUBCHEM:(143426209) 2 663.583 989 16.488 731137678707317373 731118141299409006 13681 +1 1 0.607 0.607 -190.577 0.999 1.000 49.303 C42H84N2O2 [M + Na]+ C42H84N2NaO2+ GIOPRLSJEJRLAP InChI=1S/C42H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)43-39-40-44-42(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,43,45)(H,44,46) N,N'-Ethylenebis(arachidamide) CCCCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCCC 17.800 18472041 PUBCHEM:(18472041) 2 671.646 989 16.491 731137679009307272 731118141349740658 13683 +1 1 0.139 0.139 -127.945 1.000 1.000 170.214 C12H18O3 [M + H]+ C12H19O3+ RWKYZCXJMNVELJ InChI=1S/C12H18O3/c1-4-9-7-10(13)6-8(3)11(9)12(14)15-5-2/h6,9,11H,4-5,7H2,1-3H3 ethyl 6-ethyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate CCC1CC(=O)C=C(C1C(=O)OCC)C 1.700 6545878;6954693;927634;927635;221293 COCONUT:(CNP0183326);SUPERNATURAL:(SN0337059);PUBCHEM:(6545878 6954693 927634 927635 221293);DSSTox:(DTXSID10278011) 137442099202 211.133 990 16.492 731137665159715227 731118141391683702 13684 +1 1 0.632 0.632 -41.898 1.000 1.000 223.203 C22H41NO [M + H]+ C22H42NO+ QQCGKIZHTJLRNN InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24) N-Isobutyl-(2E,4E)-Octadecadienamide CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C 8.700 9974234;101713141;56633806 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0316621);HMDB:(HMDB0031678 HMDB0302880);CHEBI:(165576);LIPIDMAPS:(LMFA08020200 LMFA08020207);SUPERNATURAL:(SN0312159);FooDB:(FDB006647 FDB008338);PUBCHEM:(9974234 101713141 56633806);DSSTox:(DTXSID10718144 DTXSID701016819);LOTUS:(Q82656358 Q105225737 Q76810073 Q105225735);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140445220970 336.327 990 16.494 731137661263206735 731118141442015354 13685 +1 1 0.011 0.011 -249.023 1.000 0.952 44.499 C43H76N2O2 [M + H]+ C43H77N2O2+ AKNIUEFDGLYTDP InChI=1S/C43H77N2O2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(46)40-39-44(4)43(45(40)38-7-3)42(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h20-23,39H,5-19,24-38H2,1-4H3/q+1 (Z)-1-[1-methyl-2-[(Z)-octadec-9-enoyl]-3-propylimidazol-1-ium-4-yl]octadec-9-en-1-one CCCCCCCCC=CCCCCCCCC(=O)C1=C[N+](=C(N1CCC)C(=O)CCCCCCCC=CCCCCCCCC)C 16.000 141615835 PUBCHEM:(141615835) 2 653.599 990 16.495 731137662005598560 731118141483958398 13686 +1 1 0.018 0.018 -618.353 1.000 1.000 177.036 C29H41NO3 [M + H]+ C29H42NO3+ YHLNAFGXMQKMQX InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33) Arachidonoylphenylalaninate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O 7.600 155164448;156963067;122391298;122391299 HMDB:(HMDB0242001);METACYC:(CPD-25780);CHEBI:(134022 136606);PUBCHEM:(155164448 156963067 122391298 122391299);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 33556586 452.316 990 16.502 731137710005214189 731118141609787526 13688 +1 1 0.969 0.969 -18.722 1.000 1.000 192.795 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 990 16.506 731137666791299509 731118141655924874 13690 +1 1 0.906 0.956 -24.023 1.000 1.000 150.150 C23H37NO [M + H]+ C23H38NO+ ZIEPIRVCAKINMK InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,9,12-tetraen-1-one CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1 6.800 156602813;75528923 COCONUT:(CNP0087010);SUPERNATURAL:(SN0471026);PUBCHEM:(156602813 75528923) 3145730 344.295 990 16.508 731137706737851329 731118141693673614 13691 +1 1 0.485 0.485 -112.948 1.000 1.000 87.152 C27H49NO [M + H]+ C27H50NO+ VSOMSCJMBSSXLZ InChI=1S/C27H49NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27(29)28-26-24-22-20-10-8-6-4-2/h5,7,11-12,14-15H,3-4,6,8-10,13,16-26H2,1-2H3,(H,28,29) (9Z,12Z,15Z)-N-nonyloctadeca-9,12,15-trienamide CCCCCCCCCNC(=O)CCCCCCCC=CCC=CCC=CCC 9.600 139961893 PUBCHEM:(139961893) 2 404.389 991 16.513 731137669169469926 731118141773365394 13692 +1 1 0.031 0.031 -693.901 1.000 0.996 226.445 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.417 991 16.513 731137679198050956 731118141811114134 13694 +1 1 0.020 0.020 -612.358 0.962 0.987 23.949 C29H41NO3 [M + Na]+ C29H41NNaO3+ YHLNAFGXMQKMQX InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33) Arachidonoylphenylalaninate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O 7.600 155164448;156963067;122391298;122391299 HMDB:(HMDB0242001);METACYC:(CPD-25780);CHEBI:(134022 136606);PUBCHEM:(155164448 156963067 122391298 122391299);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 33556586 474.298 991 16.515 731137680259209888 731118141895000218 13695 +1 1 0.057 0.057 -325.930 0.999 0.954 16.930 C42H78N2O2 [M + H]+ C42H79N2O2+ XGYGXUMNYXROTB InChI=1S/C42H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39-37-40(42(46)38-41(39)45)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,43,45H,3-36H2,1-2H3 3-Hydroxy-4-(octadecylamino)-6-octadecyliminocyclohexa-2,4-dien-1-one CCCCCCCCCCCCCCCCCCNC1=CC(=NCCCCCCCCCCCCCCCCCC)C(=O)C=C1O 17.200 139182133 PUBCHEM:(139182133) 2 643.614 991 16.517 731137669635037673 731118141936943262 13697 +1 1 0.446 0.446 -45.852 1.000 0.889 160.963 C40H54O4 [M + H]+ C40H55O4+ YGIJDASOCQGGBI InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h13-24,35-36,41-42H,11-12,25-26H2,1-10H3 (6S)-6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CCCC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.200 129106602;130296596 PUBCHEM:(129106602 130296596) 2 599.410 991 16.520 731137691466390334 731118142033412262 13699 +1 1 0.507 0.507 -105.348 1.000 1.000 102.747 C20H37NO [M + H]+ C20H38NO+ DVBUHWFEXOSULX InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4-dienamide CCCCCCCCCCCC=CC=CC(=O)NCC(C)C 7.600 6442402;179654 COCONUT:(CNP0363255);SUPERNATURAL:(SN0076264);PUBCHEM:(6442402 179654);LOTUS:(Q104989828 Q104989831) 271581186 308.295 991 16.520 731137710168792056 731118141987274914 13698 +1 1 0.055 0.080 -237.471 0.998 0.995 194.716 C39H60O5 [M + H]+ C39H61O5+ YKVIEUHHXZMBMH InChI=1S/C39H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,37,40H,3-4,9-10,15-16,21-22,27-36H2,1-2H3 1-Stearidonoyl-3-stearidonoyl-sn-glycerol CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)O 10.200 131766836 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0056372);SUPERNATURAL:(SN0453122);FooDB:(FDB098832);PUBCHEM:(131766836);PUBCHEMANNOTATIONDRUG 588251146 609.452 991 16.521 731137697237752686 731118142234738862 13701 +1 1 0.107 0.107 -206.265 1.000 1.000 210.240 C45H72O11 [M + H]+ C45H73O11+ DGPJKNVULQGFLQ InChI=1S/C45H73O11/c1-12-33-17-15-13-14-16-25(3)42(51)44(11,53)43(52)31(9)40(50)30(8)39(49)29(7)38(48)24(2)18-21-37(47)54-41-28(6)35(20-19-33)56-36-22-26(4)34(23-27(5)46)55-45(36,56)32(41)10/h13-15,17-18,21,24-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-23H2,1-11H3/q+1 CCC1CCC2C(C(C(C34[O+]2C3CC(C(O4)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C 0.000 71737805 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(71737805) 16777218 789.515 992 16.526 731137677855873622 731118142314430646 13706 +1 1 0.045 0.045 -630.007 1.000 1.000 66.929 C31H54N2O2 [M + H]+ C31H55N2O2+ LYTXYPXKSLYFDI InChI=1S/C31H54N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-32-31(35)28-23-25-29(26-24-28)33-30(34)22-20-6-4-2/h23-26H,3-22,27H2,1-2H3,(H,32,35)(H,33,34) 4-(hexanoylamino)-N-octadecylbenzamide CCCCCCCCCCCCCCCCCCNC(=O)C1=CC=C(C=C1)NC(=O)CCCCC 11.100 4350786 SUPERNATURAL:(SN0219074);PUBCHEM:(4350786) 1048578 487.426 992 16.527 731137711599049724 731118142356373690 13707 +1 1 0.480 0.480 -36.654 1.000 1.000 260.594 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 992 16.528 731137724630752381 731118142398316734 13708 +1 1 -Infinity -Infinity -519.270 1.000 1.000 245.841 C27H53N9O5 [M + H]+ C27H54N9O5+ APYIFNRNYTUMBR InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33) 1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]-N-[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N -0.552 126808 MESH:(126808);PUBCHEM:(126808);DSSTox:(DTXSID20932192);PUBMED:(null) 137438953542 584.422 992 16.530 731137685669862109 731118142440259778 13709 +1 1 0.062 0.062 -646.720 1.000 1.000 140.415 C38H57NO7 [M + H]+ C38H58NO7+ FJSCIFMDQSXLCX InChI=1S/C38H57NO7/c1-33(2)27-19-28(40)36(6)26(35(27,5)15-14-29(33)46-31(42)21-10-8-9-11-24(21)39-7)13-16-37-20-38(36,37)17-12-23(37)22-18-25(45-32(22)43)30(41)34(3,4)44/h8-11,22-23,25-30,32,39-41,43-44H,12-20H2,1-7H3 (2123S)-Epoxy-7α2124S25-Tetrahydroxy-4α4β8β10β- Tetramethyl-25-Dimethyl-1418-Cyclo-5α13α14α17Rcholestan-3β-N-Methylanthranilic Acid Ester CC1(C(CCC2(C1CC(C3(C2CCC45C3(C4)CCC5C6CC(OC6O)C(C(C)(C)O)O)C)O)C)OC(=O)C7=CC=CC=C7NC)C 7.000 101182030;101182031;21668677;162969146;162969147;73093554;11767417 COCONUT:(CNP0240698);TeroMol:(TKC137596 TKC047735);SUPERNATURAL:(SN0087551);PUBCHEM:(101182030 101182031 21668677 162969146 162969147 73093554 11767417);LOTUS:(Q104996288);PUBMED:(null) 279969858 640.422 992 16.532 731137759577693581 731118142482202822 13710 +1 1 0.010 0.010 -265.029 1.000 0.586 47.672 C40H61NO7 [M + H]+ C40H62NO7+ GSPDUJZHEIJFTE InChI=1S/C40H61NO7/c1-23(2)31-26(42)21-40(41-34(46)47-24-11-10-12-24)20-19-38(8)25(32(31)40)13-14-28-37(7)17-16-29(48-30(43)22-35(3,4)33(44)45)36(5,6)27(37)15-18-39(28,38)9/h23-25,27-29H,10-22H2,1-9H3,(H,41,46)(H,44,45) 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(cyclobutyloxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid CC(C)C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)NC(=O)OC6CCC6)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C 8.000 58206452;44136574 PUBCHEM:(58206452 44136574) 2 668.453 992 16.534 731137689826417459 731118142603837642 13711 +1 1 0.116 0.116 -139.109 1.000 1.000 31.389 C19H37NO [M + H]+ C19H38NO+ QWDQYHPOSSHSAW InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3 Octadecyl isocyanate CCCCCCCCCCCCCCCCCCN=C=O 9.800 66988 NORMAN:(NS00002208);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(66988);PUBCHEM:(66988);DSSTox:(DTXSID3038727);PUBMED:(null) 137510518850 296.295 992 16.540 731137687783791382 731118142641586382 13714 +1 1 0.353 0.353 -188.785 1.000 1.000 218.468 C26H43NO [M + H]+ C26H44NO+ RECULQIRURSADT InChI=1S/C26H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-26(28)25(2)3/h17-24H,2,4-16H2,1,3H3,(H,27,28) N-docosa-1,3,5,7-tetraenyl-2-methylprop-2-enamide CCCCCCCCCCCCCCC=CC=CC=CC=CNC(=O)C(=C)C 10.100 163255517 PUBCHEM:(163255517) 2 386.342 992 16.540 731137698298911609 731118142721278162 13715 +1 1 0.031 0.031 -628.880 1.000 1.000 133.289 C33H43NO3 [M + H]+ C33H44NO3+ LVFFTYVYAXMGPJ InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3 11'-amino-11'-(2-hydroxyethyl)-9',9'-dimethyl-8'-oxaspiro[cyclopentane-1,4'-hexacyclo[13.6.2.2⁷,¹⁰.1²,⁶.0⁷,¹².0¹⁶,²¹]hexacosane]-16',18',20',22'-tetraen-13'-yn-18'-ol CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C 6.100 162973229;162973230 COCONUT:(CNP0244876);SUPERNATURAL:(SN0216333);PUBCHEM:(162973229 162973230) 3145730 502.332 992 16.541 731137751356857677 731118142805164246 13717 +1 1 0.628 0.628 -82.852 1.000 1.000 130.333 C21H37NO [M + H]+ C21H38NO+ UKCNPUUVSNIDBR InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h12-13,15,18H,2-11,14,16-17,19-20H2,1H3 Piperidine, 1-[(2E,4E)-1-oxo-2,4-hexadecadienyl]- CCCCCCCCCCCC=CC=CC(=O)N1CCCCC1 7.300 85354056;10980124 PUBCHEM:(85354056 10980124) 2 320.295 993 16.544 731137752514485595 731118142851301594 13719 +1 1 0.034 0.267 -231.932 1.000 1.000 153.459 C26H39NO [M + H]+ C26H40NO+ BCQCFJNWNSZSST InChI=1S/C26H39NO/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-17-26-18-16-24(19-26)27-25(26)28/h9,11,13,15-16,18,24H,6-8,10,12,14,17,19H2,1-5H3,(H,27,28) CC(=CCCC(=CCCC(=CCCC(=CCC12CC(C=C1)NC2=O)C)C)C)C 7.047 TeroMol:(TKC025890) 8388608 382.311 993 16.544 731137677998479968 731118142893244638 13720 +1 1 0.070 0.070 -551.735 1.000 1.000 94.886 C37H54N2O5 [M + H]+ C37H55N2O5+ VFFSCPLLHAZZTJ InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,34,38,40-42H,3-12,14,16-17,21,23-25H2,1-2H3 CCCCC1[C-](C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=C[C+](C=N4)C(CNCC(C)O)C5CCCC5)CO 6.700 163170560;163170562 COCONUT:(CNP0470706);PUBCHEM:(163170560 163170562) 2097154 607.412 993 16.546 731137716971953179 731118142930993378 13721 +1 1 0.119 0.119 -393.751 1.000 1.000 83.806 C37H38N4O7 [M + H]+ C37H39N4O7+ UORLXWNDAKXYIT InChI=1S/C37H38N4O7/c1-9-20-17(3)24-13-25-18(4)22(11-12-30(43)46-6)33(40-25)32-34-31(35(44)37(32,48-8)36(45)47-7)19(5)26(41-34)14-28-21(10-2)23(16-42)29(39-28)15-27(20)38-24/h9,13-16,18,22,40,42H,1,10-12H2,2-8H3 Methyl 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-3-methoxy-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate CCC1=C2C=C3C(=C4C(=N3)C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC)C(C4=O)(C(=O)OC)OC)C 2.100 163088087;163088088;163088089;135494439;135903499 COCONUT:(CNP0403597);SUPERNATURAL:(SN0384046);PUBCHEM:(163088087 163088088 163088089 135494439 135903499);LOTUS:(Q105282140);KNAPSACK:(UZEGRYXXMBFPCX-UHFFFAOYSA-N) 271581202 651.282 993 16.548 731137737985416376 731118142972936422 13722 +1 1 0.274 0.274 -186.856 1.000 1.000 70.620 C22H41NO2 [M + H]+ C22H42NO2+ MWQCBVWCBTUPDQ InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25) N-(2-hydroxyethyl)icosa-11,14-dienamide CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO 6.700 5283444;49824003 CHEBI:(73733);LIPIDMAPS:(LMFA08040002);SUPERNATURAL:(SN0237370);PUBCHEM:(5283444 49824003);LOTUS:(Q27144074);PUBMED:(null) 2416967778 352.321 993 16.552 731137678556322423 731118143052628206 13724 +1 1 0.105 0.105 -298.869 1.000 1.000 49.538 C41H68O5 [M + H3N + H]+ C41H72NO5+ JCDRSFDOPOTLQW InChI=1S/C41H68O5/c1-28(2)29-19-24-41(36(45)46-27-15-13-11-9-8-10-12-14-16-34(43)44)26-25-39(6)30(35(29)41)17-18-32-38(5)22-21-33(42)37(3,4)31(38)20-23-40(32,39)7/h29-33,35,42H,1,8-27H2,2-7H3,(H,43,44) Lup-20(29)-en-28-oic acid, 3-hydroxy-, 10-carboxydecyl ester, (3beta)- CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)OCCCCCCCCCCC(=O)O 11.800 463506;44266757 TeroMol:(TKC103217 TKC077536);PUBCHEM:(463506 44266757);DSSTox:(DTXSID90938303);PUBMED:(null) 137447342146 658.541 993 16.552 731137738241268931 731118143010685162 13723 +1 1 0.059 0.059 -215.636 1.000 1.000 182.204 C29H39NO [M + H]+ C29H40NO+ QGOQGFAWRREGIL InChI=1S/C29H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30-27-28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26-27H2,1H3,(H,30,31) CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC1=CC=CC=C1 7.400 124003774;72191124;90008837 LIPIDMAPS:(LMFA08020335);PUBCHEM:(124003774 72191124 90008837) 2147483650 418.311 993 16.552 731137689209854760 731118143090376946 13725 +1 1 0.178 0.178 -403.284 1.000 1.000 112.264 C42H63NO8 [M + H]+ C42H64NO8+ TYMNWMCNMIHOHP InChI=1S/C42H63NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20-21,26,29,31,33-36,44,47H,1,8-19,22-24,43H2,2-7H3 17-(4-amino-3-methylbutyl)-9,27-dihydroxy-6,10,13,27-tetramethyl-14-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)-22-methylidene-28,29,30-trioxapentacyclo[22.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷]triaconta-10,13-dien-18-one CC1CC23CCC4(O2)C(CCC(O4)CC(=C)CCCC(=O)C5(CCC(=C(C5C=C(C(CC1O3)O)C)C)C6C=C(C(=O)O6)C)CCC(C)CN)(C)O 4.000 21774400;102593591;162879356;165362893;73836268 COCONUT:(CNP0144928);SUPERNATURAL:(SN0363503);PUBCHEM:(21774400 102593591 162879356 165362893 73836268);DSSTox:(DTXSID501022181);LOTUS:(Q105267422) 137710534658 710.463 993 16.556 731137681790130876 731118143174263034 13727 +1 1 0.256 0.256 -204.322 0.997 0.034 32.052 C40H56O8 [M + Na]+ C40H56NaO8+ OFFIVFDSFZLMSJ InChI=1S/C40H56O8/c1-25(2)21-37(9)29(41)13-15-31(43)38(10,22-26(3)4)33(45)17-19-35(47)40(12,24-28(7)8)36(48)20-18-34(46)39(11,23-27(5)6)32(44)16-14-30(37)42/h13-20,25-28H,21-24H2,1-12H3 2,7,12,17-Tetraisobutyl-2,7,12,17-tetramethyl-4,9,14,19-cycloicosatetraene-1,3,6,8,11,13,16,18-octone CC(C)CC1(C(=O)C=CC(=O)C(C(=O)C=CC(=O)C(C(=O)C=CC(=O)C(C(=O)C=CC1=O)(C)CC(C)C)(C)CC(C)C)(C)CC(C)C)C 8.200 4088690;6006932;45053187 PUBCHEM:(4088690 6006932 45053187) 2 687.388 993 16.556 731137762056527285 731118143132319990 13726 +1 1 0.005 0.005 -351.353 0.999 0.642 50.430 C38H56N2O4 [M + H]+ C38H57N2O4+ VGNPCDFGDZYZQV InChI=1S/C38H56N2O4/c1-5-9-13-17-29-41-33-23-21-24-34(42-30-18-14-10-6-2)37(33)39-27-28-40-38-35(43-31-19-15-11-7-3)25-22-26-36(38)44-32-20-16-12-8-4/h5-8,21-26,39-40H,1-4,9-20,27-32H2 N,N'-Bis[2,6-bis(5-hexenyloxy)phenyl]ethylenediamine C=CCCCCOC1=C(C(=CC=C1)OCCCCC=C)NCCNC2=C(C=CC=C2OCCCCC=C)OCCCCC=C 10.700 16066995 PUBCHEM:(16066995) 2 605.432 993 16.557 731137791802531733 731118143212011774 13728 +1 1 0.042 0.042 -572.834 1.000 1.000 60.521 C34H45NO3 [M + H]+ C34H46NO3+ PIGOZIWDRXVYIB InChI=1S/C34H45NO3/c1-3-5-7-9-17-37-31-23-28-22-29(34(36)30(28)24-32(31)38-18-10-8-6-4-2)21-25-19-26-13-11-15-35-16-12-14-27(20-25)33(26)35/h19-21,23-24H,3-18,22H2,1-2H3 5,6-Bis(hexyloxy)-2,3-dihydro-2-((2,3,6,7-tetrahydro-1H,5H-benzo(ij)quinolizin-9-yl)methylene)-1H-inden-1-one CCCCCCOC1=C(C=C2C(=C1)CC(=CC3=CC4=C5C(=C3)CCCN5CCC4)C2=O)OCCCCCC 9.300 44147320;57353671 NORMAN:(NS00061334);PUBCHEM:(44147320 57353671);DSSTox:(DTXSID401108976) 137439215618 516.348 993 16.557 731137686445808383 731118143258149122 13729 +1 1 0.041 0.041 -416.181 1.000 1.000 55.137 C38H70N2O2 [M + H]+ C38H71N2O2+ AMUBKBXGFDIMDJ InChI=1S/C38H70N2O2/c1-3-5-7-14-21-27-37-35(25-19-6-4-2)29-30-36(26-20-15-10-8-12-17-23-31-39-33-41)38(37)28-22-16-11-9-13-18-24-32-40-34-42/h35-38H,3-32H2,1-2H3 (1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane CCCCCCCC1C(CCC(C1CCCCCCCCCN=C=O)CCCCCCCCCN=C=O)CCCCC 18.100 129379462;129416186;98048681;98048683;98048684;98048685;98115592;109248 NORMAN:(NS00060013);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(129379462 129416186 98048681 98048683 98048684 98048685 98115592 109248);DSSTox:(DTXSID90867543) 137506324482 587.550 994 16.564 731137706532330431 731118143300092166 13730 +1 1 0.158 0.158 -213.082 1.000 1.000 190.917 C39H64O5 [M + H3N + H]+ C39H68NO5+ AKJWOZKCCQOXDQ InChI=1S/C39H64O5/c1-25(2)26-13-18-39(21-22-40)20-19-37(8)27(33(26)39)11-12-29-36(7)16-15-30(35(5,6)28(36)14-17-38(29,37)9)44-32(42)24-34(3,4)23-31(41)43-10/h22,25-30,33H,11-21,23-24H2,1-10H3 1-O-[(1S,3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-oxoethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate CC(C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C)(C)CC(=O)OC)C)CC=O 10.400 143669248 PUBCHEM:(143669248) 2 630.510 994 16.566 731137687209171725 731118143346229514 13731 +1 1 0.115 0.115 -154.173 1.000 1.000 198.509 C21H39NO [M + H]+ C21H40NO+ VXMNUDFIHMERAX InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3 1-(piperidin-1-yl)hexadec-2-en-1-one CCCCCCCCCCCCCC=CC(=O)N1CCCCC1 7.800 53253850;75993195 COCONUT:(CNP0191143);SUPERNATURAL:(SN0402738);PUBCHEM:(53253850 75993195);LOTUS:(Q105298586 Q105298588);PUBMED:(null) 271581250 322.311 994 16.567 731137686739409675 731118143388172558 13732 +1 1 0.990 0.990 -80.293 1.000 1.000 137.366 C28H41NO3 [M + H]+ C28H42NO3+ HHYUOMBMBJNFDL InChI=1S/C28H41NO3/c1-24(2)22-29-28(30)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-25-19-20-26-27(21-25)32-23-31-26/h12,14-21,24H,3-11,13,22-23H2,1-2H3,(H,29,30) (2E,4E,16E)-17-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)heptadeca-2,4,16-trienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2 9.000 11282096 PUBCHEM:(11282096) 2 440.317 994 16.568 731137722541988967 731118143434309906 13733 +1 1 0.077 0.077 -510.573 1.000 0.989 157.797 C40H59NO8 [M + H]+ C40H60NO8+ BRBGUWUGUQZTMQ InChI=1S/C40H59NO8/c1-23-12-14-31-25(3)33(42-35-39(31)29(23)16-18-37(5,44-35)46-48-39)20-27(22-41-28-10-8-7-9-11-28)21-34-26(4)32-15-13-24(2)30-17-19-38(6)45-36(43-34)40(30,32)49-47-38/h7-11,23-27,29-36,41H,12-22H2,1-6H3 N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propyl]aniline CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)CC(CC5C(C6CCC(C7C68C(O5)OC(CC7)(OO8)C)C)C)CNC9=CC=CC=C9)C 8.600 16099056;16121200 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16099056 16121200);PUBMED:(null) 16777282 682.432 994 16.572 731137735749852309 731118143514001690 13735 +1 1 0.012 0.012 -237.032 1.000 1.000 52.185 C38H79N3O2 [M + H]+ C38H80N3O2+ ZRNOIFVSYYAPSS InChI=1S/C38H79N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-40-38(42)43/h39-41H,2-37H2,1H3,(H,42,43) (2-Heptatriacontylhydrazinyl)carbamic acid CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNC(=O)O 16.000 141446495 PUBCHEM:(141446495) 2 610.625 994 16.574 731137706997898186 731118143560139038 13736 +1 1 0.176 0.176 -116.986 1.000 1.000 163.044 C27H48O2 [M + H]+ C27H49O2+ BLHLKJLSYHEOGY InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3 5-N-Heneicosylresorcinol CCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O 12.300 155461 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0031035);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);LIPIDMAPS:(LMPK15030005);SUPERNATURAL:(SN0028695);FooDB:(FDB003029);PUBCHEM:(155461);COCONUT:(CNP0342748);NORMAN:(NS00077048);CHEBI:(166655);DSSTox:(DTXSID50220397);LOTUS:(Q75063697);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140512591978 405.373 995 16.577 731137680464730790 731118143606276386 13737 +1 1 0.611 0.611 -120.928 1.000 1.000 229.193 C22H37NO [M + H]+ C22H38NO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 332.295 995 16.577 731137707262139341 731118143648219430 13738 +1 1 0.297 0.297 -118.748 1.000 1.000 51.641 C36H72N2O2 [M + H]+ C36H73N2O2+ SZGPFAUSYCHCEX InChI=1S/C36H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)37-33-34-38-36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,37,39)(H,38,40) N,N'-Ethylenebisheptadecanamide CCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCC 14.600 22065407 PUBCHEM:(22065407) 2 565.568 995 16.579 731137707249556428 731118143740494126 13740 +1 1 0.250 0.250 -233.973 1.000 1.000 30.029 C22H37NO [M + Na]+ C22H37NNaO+ DCUXLBLUWUQKFU InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24) N-ethylicosa-5,8,11,14-tetraenimidate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC 6.400 5283391;149151488;49823676 CHEBI:(137715);LIPIDMAPS:(LMFA08020006);PUBCHEM:(5283391 149151488 49823676);PUBMED:(null) 2147483746 354.277 995 16.580 731137679541983895 731118143778242866 13741 +1 1 0.894 0.894 -94.295 1.000 1.000 228.682 C23H41NO [M + H]+ C23H42NO+ KEKYDAUAAYJDRA InChI=1S/C23H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-21-20-22(2)3/h8-9,16-19,22H,4-7,10-15,20-21H2,1-3H3,(H,24,25) N-(3-methylbutyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCCC(C)C 8.200 162920928 COCONUT:(CNP0190380);SUPERNATURAL:(SN0183400);PUBCHEM:(162920928);LOTUS:(Q105140013 Q105140014) 271581186 348.326 995 16.586 731137708625288151 731118143828574518 13742 +1 1 0.600 0.600 -298.065 1.000 1.000 25.820 C44H78N2O2 [M + H]+ C44H79N2O2+ GQRHYMAIYYTLJW InChI=1S/C44H78N2O2/c1-4-6-13-19-33-25-36(33)28-37-26-34(37)21-15-9-8-10-17-23-41(47)45-30-32(3)31-46-42(48)24-18-12-11-16-22-39-43-40(44(39)43)29-38-27-35(38)20-14-7-5-2/h32-40,43-44H,4-31H2,1-3H3,(H,45,47)(H,46,48) N-[2-methyl-3-[7-[4-[(2-pentylcyclopropyl)methyl]-2-bicyclo[1.1.0]butanyl]heptanoylamino]propyl]-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanamide CCCCCC1CC1CC2CC2CCCCCCCC(=O)NCC(C)CNC(=O)CCCCCCC3C4C3C4CC5CC5CCCCC 14.700 146331987 PUBCHEM:(146331987) 2 667.614 996 16.592 731137735955373227 731118143946015042 13745 +1 1 0.152 0.152 -259.910 0.998 0.978 19.028 C48H88N2O2 [M + H]+ C48H89N2O2+ JXVRDDQXBMKWPV InChI=1S/C48H88N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-37-41-45-49-47(51)43-39-35-31-27-28-32-36-40-44-48(52)50-46-42-38-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26,29-30,33-46H2,1-2H3,(H,49,51)(H,50,52) N,N'-dioctadecyldodeca-5,7-diynediamide CCCCCCCCCCCCCCCCCCNC(=O)CCCC#CC#CCCCC(=O)NCCCCCCCCCCCCCCCCCC 18.500 88921641 PUBCHEM:(88921641) 2 725.691 996 16.593 731137679705561757 731118143983763782 13746 +1 1 0.917 0.917 -347.462 1.000 1.000 71.772 C32H57NO3 [M + H]+ C32H58NO3+ UCZWDFPZEQHHAI InChI=1S/C32H57NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(34)33-27-26-29-24-25-30(35-2)31(28-29)36-3/h24-25,28H,4-23,26-27H2,1-3H3,(H,33,34) N-[2-(3,4-dimethoxyphenyl)ethyl]docosanamide CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CC(=C(C=C1)OC)OC 10.742 105538394 PUBCHEM:(105538394) 2 504.442 996 16.596 731137680691223210 731118144101204302 13749 +1 1 0.003 0.003 -445.893 1.000 0.826 30.320 C28H55N5O4 [M + H]+ C28H56N5O4+ POSKJKBNIODUOR InChI=1S/C28H55N5O4/c1-5-8-11-16-21(4)26(35)33-24(19-13-10-7-3)28(37)31-20-15-14-18-23(25(30)34)32-27(36)22(29)17-12-9-6-2/h21-24H,5-20,29H2,1-4H3,(H2,30,34)(H,31,37)(H,32,36)(H,33,35) N-[1-[[6-amino-5-(2-aminoheptanoylamino)-6-oxohexyl]amino]-1-oxoheptan-2-yl]-2-methylheptanamide CCCCCC(C)C(=O)NC(CCCCC)C(=O)NCCCCC(C(=O)N)NC(=O)C(CCCCC)N 5.100 155409562 PUBCHEM:(155409562) 2 526.432 996 16.596 731137680955464365 731118144214450514 13750 +1 1 0.067 0.067 -262.569 1.000 1.000 181.533 C28H55N7O5 [M + H]+ C28H56N7O5+ UGZFWMAUMNSMRH InChI=1S/C28H55N7O5/c1-17(2)13-20(30-9)23(37)32-27(7,16-36)33-28(8,29)26(40)35(12)22(15-19(5)6)25(39)34(11)21(14-18(3)4)24(38)31-10/h16-22,30,33H,13-15,29H2,1-12H3,(H,31,38)(H,32,37) N-[2-[[2-amino-1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide CC(C)CC(C(=O)NC(C)(C=O)NC(C)(C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC)N)NC 1.500 123224983 PUBCHEM:(123224983) 2 570.434 996 16.597 731137715394894859 731118144260587862 13751 +1 1 0.416 0.416 -241.606 0.948 0.647 158.706 C33H55N5O4 [M + H]+ C33H56N5O4+ FWMZPNXWJIALCV InChI=1S/C33H55N5O4/c1-9-21(17-30(5,6)35)36-25(29(2,3)4)28(42)38-19-33(31(7,8)32(33)14-11-15-32)18-23(38)27(41)37-22(24(39)26(34)40)16-20-12-10-13-20/h9,20,22-23,25,36H,10-19,35H2,1-8H3,(H2,34,40)(H,37,41) (8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2R)-2-[(5-amino-5-methylhex-2-en-3-yl)amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide CC=C(CC(C)(C)N)NC(C(=O)N1CC2(CC1C(=O)NC(CC3CCC3)C(=O)C(=O)N)C(C24CCC4)(C)C)C(C)(C)C 5.300 118074840 PUBCHEM:(118074840) 2 586.432 996 16.599 731137731316472969 731118144424165726 13753 +1 1 0.327 0.327 -61.239 1.000 0.959 228.935 C40H56O3 [M + H]+ C40H57O3+ BCQHGOFEBCMODS InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-23,35-36,41-43H,24-28H2,1-9H3 4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-16-(hydroxymethyl)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(CO)C=CC2=C(CC(CC2(C)C)O)C)C)C 9.700 87556491 PUBCHEM:(87556491) 2 585.428 996 16.600 731137741651238106 731118144487080290 13754 +1 1 0.047 0.115 -63.062 1.000 0.500 270.371 C40H56O4 [M + H]+ C40H57O4+ PLVBBQBJTBWTDY InChI=1S/C40H56O4/c1-28(15-11-12-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34)16-13-17-29(2)18-14-19-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8/h11-23,32-34,41-42H,24-27H2,1-10H3 1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-17-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one CC(=CC=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C=CC=C(C)C=CC(=O)C3(CC(CC3(C)C)O)C 9.700 162856556;162856557;131752089 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0119380);HMDB:(HMDB0036913);TeroMol:(TKC099481 TKC163009);CHEBI:(192923);SUPERNATURAL:(SN0288946);FooDB:(FDB015877);PUBCHEM:(162856556 162856557 131752089);LOTUS:(Q105211256 Q105211257);PUBCHEMANNOTATIONDRUG:(null) 867172394 601.425 996 16.600 731137695291595611 731118144545800550 13755 +1 1 0.235 0.235 -62.082 1.000 0.498 226.345 C40H56O3 [M - H2O + H]+ C40H55O2+ BCQHGOFEBCMODS InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-23,35-36,41-43H,24-28H2,1-9H3 4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-16-(hydroxymethyl)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(CO)C=CC2=C(CC(CC2(C)C)O)C)C)C 9.700 87556491 PUBCHEM:(87556491) 2 567.420 996 16.600 731137772076719657 731118144642269546 13756 +1 1 0.109 0.109 -149.637 1.000 0.500 244.839 C41H56O4 [M + H]+ C41H57O4+ AXNMZTXBDMIOQI InChI=1S/C41H56O4/c1-30(19-14-21-32(3)22-16-24-34(5)26-28-38(45-11)41(9,10)44)17-12-13-18-31(2)20-15-23-33(4)25-27-36-35(6)39(43)37(42)29-40(36,7)8/h12-28,37-38,42,44H,29H2,1-11H3 2'-Methoxy-3,1'-Dihydroxy-Β,Ψ-Caroten-4-One CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)O)OC)C)C 11.000 102508147;162933317;139585304;139586478 COCONUT:(CNP0203313);TeroMol:(TKC046814 TKC100191);SUPERNATURAL:(SN0018035);PUBCHEM:(102508147 162933317 139585304 139586478);LOTUS:(Q104920663) 279969794 613.424 996 16.601 731137708784671709 731118144709378414 13757 +1 1 0.240 0.240 -54.290 0.999 0.333 285.434 C40H56O4 [M - H2O + H]+ C40H55O3+ YNNRPBRNWWIQPQ InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3 2-(17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C 9.400 14251665;14251667;101526841;101682548;101682549;101736853;162861645;162861646;162861647;162861648;90882903;71587355;71587356;12112747;72728991 COCONUT:(CNP0124759);HMDB:(HMDB0303064);TeroMol:(TKC082989 TKC046918 TKC082995 TKC163759 TKC082990 TKC137447 TKC149173 TKC099701 TKC149174);BloodExposome:(12112747);CHEBI:(35334);LIPIDMAPS:(LMPR01070301 LMPR01070730 LMPR01070731);SUPERNATURAL:(SN0455269);FooDB:(FDB007578);PUBCHEM:(14251665 14251667 101526841 101682548 101682549 101736853 162861645 162861646 162861647 162861648 90882903 71587355 71587356 12112747 72728991);DSSTox:(DTXSID001317832);LOTUS:(Q27231391 Q105351042 Q27282716 Q105351037 Q105351040 Q105351038 Q105351039 Q110158403 Q27116461);PUBMED:(null) 140407472234 583.415 996 16.601 731137703378213770 731118144847790450 13758 +1 1 -Infinity -Infinity -419.016 0.999 0.499 234.424 C27H53N9O5 [M + H]+ C27H54N9O5+ APYIFNRNYTUMBR InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33) 1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]-N-[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N -0.552 126808 MESH:(126808);PUBCHEM:(126808);DSSTox:(DTXSID20932192);PUBMED:(null) 137438953542 584.422 996 16.601 731137753726639456 731118145011368314 13760 +1 1 0.825 0.825 -82.099 1.000 1.000 142.975 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 996 16.602 731137755366612340 731118145070088574 13761 +1 1 0.011 0.011 -416.172 1.000 1.000 49.167 C45H80N2O2 [M + H]+ C45H81N2O2+ IPKAOGKDIHBKLD InChI=1S/C45H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-46(41-47-44(48)42-37-33-34-38-43(42)45(47)49)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-41H2,1-2H3 2-[(Dioctadecylamino)methyl]isoindole-1,3-dione CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CN1C(=O)C2=CC=CC=C2C1=O 16.141 153778007 PUBCHEM:(153778007) 2 681.630 996 16.602 731137707929033682 731118145162363270 13763 +1 1 0.655 0.655 -39.177 1.000 1.000 220.122 C22H41NO [M + H]+ C22H42NO+ QQCGKIZHTJLRNN InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24) N-Isobutyl-(2E,4E)-Octadecadienamide CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C 8.700 9974234;101713141;56633806 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0316621);HMDB:(HMDB0031678 HMDB0302880);CHEBI:(165576);LIPIDMAPS:(LMFA08020200 LMFA08020207);SUPERNATURAL:(SN0312159);FooDB:(FDB006647 FDB008338);PUBCHEM:(9974234 101713141 56633806);DSSTox:(DTXSID10718144 DTXSID701016819);LOTUS:(Q82656358 Q105225737 Q76810073 Q105225735);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140445220970 336.327 996 16.602 731137738463567045 731118145116225922 13762 +1 2 0.037 0.037 -328.462 0.309 0.004 21.961 C24H47N5O2 [M + H]+ C24H48N5O2+ KYROEHOWBCZBFU InChI=1S/C24H47N5O2/c1-7-11-12-19(8-2)17-25-24(26-18-22(30)28(5)6)27-21-13-15-29(16-14-21)23(31)20(9-3)10-4/h19-21H,7-18H2,1-6H3,(H2,25,26,27) 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-ethylhexylamino)methylidene]amino]-N,N-dimethylacetamide CCCCC(CC)CNC(=NCC(=O)N(C)C)NC1CCN(CC1)C(=O)C(CC)CC 4.100 110039591 PUBCHEM:(110039591) 2 438.380 996 16.603 731137688379382554 731118145200112010 13764 +1 1 0.412 0.412 -59.875 1.000 0.333 199.631 C40H54O3 [M + CH2O2 + H]+ C41H57O5+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 629.420 996 16.603 731137819329749106 731118145246249358 13765 +1 1 0.659 0.659 -60.621 1.000 0.938 224.232 C41H58O3 [M + H]+ C41H59O3+ ZXONBNBMIDUHPG InChI=1S/C41H58O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,38,42-43H,28-31H2,1-10H3 4-[17-hydroxy-16-(8-methoxy-4,8-dimethylnona-1,3,5-trien-1-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(CO)C=CC=C(C)C=CCC(C)(C)OC)C)C 11.100 163051522;139292182 COCONUT:(CNP0335345);TeroMol:(TKC194491);SUPERNATURAL:(SN0482977);PUBCHEM:(163051522 139292182) 11534338 599.446 996 16.603 731137722730732658 731118145288192402 13766 +1 1 0.155 0.155 -419.959 1.000 0.121 196.898 C32H59NO9 [M + H]+ C32H60NO9+ QZLGIODWRGGKBZ InChI=1S/C32H59NO9/c1-16-11-18(3)31(42-32(40)23(8)33-28(38)15-26(36)14-27(16)37)21(6)13-20(5)30(41-25(10)35)19(4)12-17(2)29(39)22(7)24(9)34/h16-24,26-27,29-31,34,36-37,39H,11-15H2,1-10H3,(H,33,38) Thermolide F CC1CC(C(OC(=O)C(NC(=O)CC(CC1O)O)C)C(C)CC(C)C(C(C)CC(C)C(C(C)C(C)O)O)OC(=O)C)C 4.500 102524802;163064222;139585797 COCONUT:(CNP0354903);TeroMol:(TKC197831);SUPERNATURAL:(SN0319354);PUBCHEM:(102524802 163064222 139585797);LOTUS:(Q77491992 Q104196385) 279969794 602.429 996 16.603 731137790686846831 731118145325941142 13767 +1 1 0.054 0.054 -120.860 0.999 0.333 195.773 C40H56O3 [M - H4O2 + H]+ C40H53O+ BNIXPMNFZJMIHI InChI=1S/C40H56O3/c1-27(17-19-35-31(5)23-33(41)25-39(35,7)8)13-11-15-29(3)21-37-38(43-37)22-30(4)16-12-14-28(2)18-20-36-32(6)24-34(42)26-40(36,9)10/h11-23,33-35,37-38,41-42H,24-26H2,1-10H3 4-(8-{3-[8-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6-dimethylocta-1,3,5,7-tetraen-1-yl]oxiran-2-yl}-3,7-dimethylocta-1,3,5,7-tetraen-1-yl)-3,5,5-trimethylcyclohex-2-en-1-ol CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC2C(O2)C=C(C)C=CC=C(C)C=CC3C(=CC(CC3(C)C)O)C)C)C 9.700 163079962;163079963 COCONUT:(CNP0385616);TeroMol:(TKC201566);SUPERNATURAL:(SN0030242);PUBCHEM:(163079962 163079963);LOTUS:(Q104938827) 279969794 549.409 996 16.603 731137973042603750 731118145367884186 13768 +1 1 -Infinity -Infinity -239.962 0.999 0.105 -0.167 C19H40FNO2 [M + Na]+ C19H40FNNaO2+ NUYPIEWABARBAH InChI=1S/C19H40FNO2/c20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19(21,17-22)18-23/h22-23H,1-18,21H2 2-amino-2-(16-(18F)fluoranylhexadecyl)propane-1,3-diol C(CCCCCCCCF)CCCCCCCC(CO)(CO)N 5.500 71504743;71608475 PUBCHEM:(71504743 71608475) 2 356.293 996 16.604 731137693286718294 731118145414021534 13769 +1 1 0.146 0.163 -88.777 1.000 0.000 102.852 C40H54O3 [M - H2O + H]+ C40H53O2+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 565.405 996 16.604 731137720017017923 731118145460158882 13770 +1 1 0.146 0.146 -422.532 1.000 1.000 217.510 C35H56N2O4 [M + H]+ C35H57N2O4+ BQTQETQQERDQEX InChI=1S/C35H56N2O4/c1-20(2)30-36-28-15-12-22-16-23-25(14-13-24(22)33(28,7)19-40-30)34(8)18-27(41-31(39)32(4,5)6)29(21(3)37(10)11)35(34,9)17-26(23)38/h12,20-21,23-25,27-29H,13-19H2,1-11H3 CC(C)C1=NC2CC=C3CC4C(CCC3C2(CO1)C)C5(CC(C(C5(CC4=O)C)C(C)N(C)C)OC(=O)C(C)(C)C)C 6.400 23634999 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(23634999);PUBMED:(null) 16777282 569.431 996 16.604 731137751130365246 731118145514684838 13771 +1 3 -Infinity -Infinity -409.234 0.011 0.000 109.730 C27H51N9O4 [M + H]+ C27H52N9O4+ YWKZQTRUSZBAOA InChI=1S/C27H51N9O4/c1-3-4-11-19-25(39)34-20(16-33-19)23(37)18-36-17-21(24(38)31-14-9-7-5-6-8-13-30-2)35-26(40)22(36)12-10-15-32-27(28)29/h19-22,30,33H,3-18H2,1-2H3,(H,31,38)(H,34,39)(H,35,40)(H4,28,29,32) (2R,5S)-4-[2-[(2R,5S)-5-butyl-6-oxopiperazin-2-yl]-2-oxoethyl]-5-[3-(diaminomethylideneamino)propyl]-N-[7-(methylamino)heptyl]-6-oxopiperazine-2-carboxamide CCCCC1C(=O)NC(CN1)C(=O)CN2CC(NC(=O)C2CCCN=C(N)N)C(=O)NCCCCCCCNC -0.200 57940141 PUBCHEM:(57940141) 2 566.412 996 16.604 731137761112808874 731118145619542446 13773 +1 1 0.038 0.038 -610.998 0.999 0.878 204.674 C39H61NO3 [M + K]+ C39H61KNO3+ XTYRVANKSWHSEN InChI=1S/C39H61NO3/c1-10-11-20-33-21-22-35(40-26-33)38(41)42-36-30(6)31(7)37-34(32(36)8)23-25-39(9,43-37)24-14-19-29(5)18-13-17-28(4)16-12-15-27(2)3/h21-22,26-29H,10-20,23-25H2,1-9H3 2-Pyridinecarboxylic acid, 5-butyl-, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester CCCCC1=CN=C(C=C1)C(=O)OC2=C(C3=C(C(=C2C)C)OC(CC3)(C)CCCC(C)CCCC(C)CCCC(C)C)C 13.600 10077163;134999 TeroMol:(TKC095783);PUBCHEMANNOTATIONSAFETYANDTOXIC;MESH:(134999);PUBCHEM:(10077163 134999);DSSTox:(DTXSID501005971);PUBMED 137514451014 630.427 996 16.604 731137794210062263 731118145565016490 13772 +1 1 0.017 0.017 -385.723 0.999 0.861 27.337 C48H86N2O2 [M + H]+ C48H87N2O2+ UAHMZECYOOKQAB InChI=1S/C48H86N2O2/c1-51-47-33-29-45(30-34-47)49(41-9-5-3-6-10-41)43-25-21-39(22-26-43)19-17-37-13-15-38(16-14-37)18-20-40-23-27-44(28-24-40)50(42-11-7-4-8-12-42)46-31-35-48(52-2)36-32-46/h37-48H,3-36H2,1-2H3 N-cyclohexyl-4-[2-[4-[2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethyl]cyclohexyl]ethyl]-N-(4-methoxycyclohexyl)cyclohexan-1-amine COC1CCC(CC1)N(C2CCCCC2)C3CCC(CC3)CCC4CCC(CC4)CCC5CCC(CC5)N(C6CCCCC6)C7CCC(CC7)OC 14.000 140425961 PUBCHEM:(140425961) 2 723.677 996 16.606 731137736370609326 731118145682457010 13774 +1 1 0.008 0.008 -423.521 1.000 0.989 53.932 C45H78N2O2 [M + H]+ C45H79N2O2+ IZHJYIMFJVDHBX InChI=1S/C45H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-44(48)38-46-42-33-29-40(30-34-42)37-41-31-35-43(36-32-41)47-39-45(49)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-36,44-49H,3-28,37-39H2,1-2H3 1-[4-[[4-(2-Hydroxyhexadecylamino)phenyl]methyl]anilino]hexadecan-2-ol CCCCCCCCCCCCCCC(CNC1=CC=C(C=C1)CC2=CC=C(C=C2)NCC(CCCCCCCCCCCCCC)O)O 17.000 139758013 PUBCHEM:(139758013) 2 679.614 996 16.608 731137738882997447 731118145720205750 13775 +1 1 0.055 0.055 -319.683 1.000 0.500 201.301 C28H53N9O6 [M + H]+ C28H54N9O6+ LOIHTOJQUJEAAH InChI=1S/C28H53N9O6/c1-7-17(6)23(27(43)34-18(14-38)11-15(2)3)37-26(42)21(12-16(4)5)36-25(41)20(9-8-10-33-28(31)32)35-24(40)19(29)13-22(30)39/h14-21,23H,7-13,29H2,1-6H3,(H2,30,39)(H,34,43)(H,35,40)(H,36,41)(H,37,42)(H4,31,32,33) H-Asn-Arg-Leu-Ile-Leu-al CCC(C)C(C(=O)NC(CC(C)C)C=O)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)N -0.600 71300304 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(71300304) 16777218 612.418 997 16.609 731137915962320043 731118145787314618 13776 +1 1 0.192 0.192 -379.100 1.000 1.000 26.699 C44H82N2O2 [M + H]+ C44H83N2O2+ CFCKDDCYRLPYEA InChI=1S/C44H82N2O2/c45-42(47)36-30-25-21-17-13-9-5-1-3-7-11-15-19-23-27-32-38-44(40-34-29-35-41-44)39-33-28-24-20-16-12-8-4-2-6-10-14-18-22-26-31-37-43(46)48/h29,34-35,40H,1-28,30-33,36-39,41H2,(H2,45,47)(H2,46,48) 19-[1-(19-Amino-19-oxononadecyl)cyclohexa-2,4-dien-1-yl]nonadecanamide C1C=CC=CC1(CCCCCCCCCCCCCCCCCCC(=O)N)CCCCCCCCCCCCCCCCCCC(=O)N 17.700 157560495 PUBCHEM:(157560495) 2 671.646 997 16.610 731137761347689904 731118145829257662 13777 +1 1 0.052 0.052 -355.157 1.000 1.000 109.742 C24H43NO2 [M + H]+ C24H44NO2+ GCWAVDDCXBMOMT InChI=1S/C24H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)23-20-19-22(21-26)25-23/h19-20,25-26H,2-18,21H2,1H3 CCCCCCCCCCCCCCCCCCC(=O)C1=CC=C(N1)CO 8.800 10339584 COCONUT:(CNP0429024);SUPERNATURAL:(SN0102268);PUBCHEM:(10339584);PUBMED:(null) 3145794 378.337 997 16.611 731137763247709636 731118145879589314 13778 +1 1 0.764 0.828 -39.380 1.000 1.000 165.379 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 997 16.611 731137918713783497 731118145967669706 13780 +1 1 0.708 0.708 -317.317 0.999 0.990 21.951 C47H88N2O2 [M + H]+ C47H89N2O2+ IGESUDHANMCZKL InChI=1S/C47H88N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(50)48-44-43-45(44)49-47(51)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44-45H,3-16,21-43H2,1-2H3,(H,48,50)(H,49,51) (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide CCCCCCCCC=CCCCCCCCCCCCC(=O)NC1CC1NC(=O)CCCCCCCCCCCC=CCCCCCCCC 18.400 71511584;123559532;78092659 PUBCHEM:(71511584 123559532 78092659) 2 713.691 997 16.612 731137759871294874 731118146009612750 13781 +1 2 0.351 0.351 -216.426 0.318 1.000 52.100 C45H88N2O2 [M + Na]+ C45H88N2NaO2+ FWVUTCDQLIYGAF InChI=1S/C45H88N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44(47-46)45(48)49/h2-43H2,1H3,(H,48,49) (2E)-2-diazopentatetracontanoic acid CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=[N+]=[N-])C(=O)O 22.500 155392063 PUBCHEM:(155392063) 2 711.677 997 16.613 731137790976253818 731118146047361490 13782 +1 1 0.021 0.021 -524.378 1.000 1.000 163.746 C29H41NO3 [M + H]+ C29H42NO3+ YHLNAFGXMQKMQX InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33) Arachidonoylphenylalaninate CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O 7.600 155164448;156963067;122391298;122391299 HMDB:(HMDB0242001);METACYC:(CPD-25780);CHEBI:(134022 136606);PUBCHEM:(155164448 156963067 122391298 122391299);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 33556586 452.317 997 16.615 731137711959759874 731118146122858970 13784 +1 1 0.812 0.812 -116.144 1.000 1.000 171.141 C28H46O3 [M + H]+ C28H47O3+ BJJRQELAOBGZAP InChI=1S/C28H46O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-28(6)17-15-24-18-26(30)23(5)25(19-29)27(24)31-28/h18-22,30H,7-17H2,1-6H3 6-Hydroxy-2,7-dimethyl-2-(4,8,12-trimethyltridecyl)chroman-8-carbaldehyde CC1=C(C=C2CCC(OC2=C1C=O)(C)CCCC(C)CCCC(C)CCCC(C)C)O 9.400 87217200 BloodExposome:(87217200);PUBCHEM:(87217200);PUBMED:(null) 4194370 431.353 997 16.617 731137718851001396 731118146164802014 13785 +1 1 0.025 0.025 -497.198 1.000 1.000 88.990 C26H45N3O2 [M + H]+ C26H46N3O2+ QFBNAGXBPHDTHX InChI=1S/C26H45N3O2/c1-25-10-8-19(30)16-18(25)4-5-20-21-6-7-23(26(21,2)11-9-22(20)25)27-24(31)17-29-14-12-28(3)13-15-29/h18-23,30H,4-17H2,1-3H3,(H,27,31) 3-beta-Hydroxy-17-beta-((N-methylpiperazino)acetylamino)-5-alpha-androstane CC12CCC(CC1CCC3C2CCC4(C3CCC4NC(=O)CN5CCN(CC5)C)C)O 3.535 3087513 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3087513);DSSTox:(DTXSID80921562) 137506062338 432.359 997 16.617 731137720365145178 731118146202550754 13786 +1 1 0.102 0.102 -135.989 1.000 0.996 61.548 C21H48N4 [M + Na]+ C21H48N4Na+ NKNHPSHWLRKWJQ InChI=1S/C21H48N4/c1-5-20(6-2)18-24-16-10-14-22-12-9-13-23-15-11-17-25-19-21(7-3)8-4/h20-25H,5-19H2,1-4H3 N,N'-bis[3-(2-ethylbutylamino)propyl]propane-1,3-diamine CCC(CC)CNCCCNCCCNCCCNCC(CC)CC 3.700 58965151 PUBCHEM:(58965151) 2 379.377 997 16.624 731137720583248996 731118146244493798 13787 +1 1 0.031 0.031 -530.768 1.000 1.000 88.167 C33H43NO3 [M + H]+ C33H44NO3+ LVFFTYVYAXMGPJ InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3 11'-amino-11'-(2-hydroxyethyl)-9',9'-dimethyl-8'-oxaspiro[cyclopentane-1,4'-hexacyclo[13.6.2.2⁷,¹⁰.1²,⁶.0⁷,¹².0¹⁶,²¹]hexacosane]-16',18',20',22'-tetraen-13'-yn-18'-ol CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C 6.100 162973229;162973230 COCONUT:(CNP0244876);SUPERNATURAL:(SN0216333);PUBCHEM:(162973229 162973230) 3145730 502.332 997 16.625 731137744998292738 731118146282242538 13788 +1 1 0.478 0.478 -122.261 1.000 1.000 222.606 C24H39NO [M + H]+ C24H40NO+ JGXUHTRSFANYPN InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-22-23-20-21-23/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,25,26) N-(cyclopropylmethyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1CC1 6.800 44589227 PUBCHEM:(44589227);PUBMED:(null) 66 358.311 998 16.634 731137716267310102 731118146328379886 13789 +1 1 0.124 0.124 -232.385 1.000 1.000 115.403 C29H39NO [M + H]+ C29H40NO+ KJDSEFLYDWGLDK InChI=1S/C29H39NO/c1-20(2)21(3)11-12-22(4)25-13-14-26-24-19-28(31)30(27(24)15-17-29(25,26)5)18-16-23-9-7-6-8-10-23/h6-12,15,19-22,25-26H,13-14,16-18H2,1-5H3 Hericirine CC(C)C(C)C=CC(C)C1CCC2C1(CC=C3C2=CC(=O)N3CCC4=CC=CC=C4)C 7.000 101879483;162997223 COCONUT:(CNP0270708);TeroMol:(TKC112568);SUPERNATURAL:(SN0187087);PUBCHEM:(101879483 162997223);LOTUS:(Q77500677) 279969794 418.311 998 16.635 731137750119537946 731118146366128626 13790 +1 1 0.664 0.664 -73.075 1.000 1.000 163.877 C21H37NO [M + H]+ C21H38NO+ UKCNPUUVSNIDBR InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h12-13,15,18H,2-11,14,16-17,19-20H2,1H3 Piperidine, 1-[(2E,4E)-1-oxo-2,4-hexadecadienyl]- CCCCCCCCCCCC=CC=CC(=O)N1CCCCC1 7.300 85354056;10980124 PUBCHEM:(85354056 10980124) 2 320.295 998 16.636 731137717018090534 731118146424848886 13791 +1 1 0.376 0.376 -244.550 0.956 0.154 11.762 C46H84N2O2 [M + H]+ C46H85N2O2+ WMEUXAPMXPADRR InChI=1S/C46H84N2O2/c1-3-5-7-9-11-13-27-31-35-39-43-47-45(49)41-37-33-29-25-23-21-19-17-15-16-18-20-22-24-26-30-34-38-42-46(50)48-44-40-36-32-28-14-12-10-8-6-4-2/h3-14,19-44H2,1-2H3,(H,47,49)(H,48,50) N,N'-didodecyldocosa-10,12-diynediamide CCCCCCCCCCCCNC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)NCCCCCCCCCCCC 17.400 146309128 PUBCHEM:(146309128) 2 697.661 998 16.636 731137717441715244 731118146462597626 13792 +1 1 0.435 0.435 -106.746 1.000 1.000 75.039 C25H47NO [M + H]+ C25H48NO+ VVKZDCKMBYJIFY InChI=1S/C25H47NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)26-24-4-2/h4,11-12H,2-3,5-10,13-24H2,1H3,(H,26,27) (Z)-N-prop-2-enyldocos-13-enamide CCCCCCCCC=CCCCCCCCCCCCC(=O)NCC=C 9.800 10499836 PUBCHEM:(10499836) 2 378.374 998 16.639 731137756444548479 731118146517123582 13793 +1 1 0.013 0.013 -336.341 1.000 1.000 71.190 C41H78N2O2 [M + Na]+ C41H78N2NaO2+ PLCIJMANOSOGCQ InChI=1S/C41H78N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(3,40(42-38-44)43-39-45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40H,4-37H2,1-3H3 19-(Diisocyanatomethyl)-19-methylheptatriacontane CCCCCCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCCCCCCC)C(N=C=O)N=C=O 21.800 140205941 PUBCHEM:(140205941) 2 653.599 999 16.643 731137760815013278 731118146601009670 13795 +1 1 0.398 0.398 -86.448 1.000 0.926 66.631 C9H15NO6 [M + H]+ C9H16NO6+ AMYGYQFFZYJXJJ InChI=1S/C9H15NO6/c1-2-3-16-9(15)6-10(4-7(11)12)5-8(13)14/h2-6H2,1H3,(H,11,12)(H,13,14) 2-[Carboxymethyl-(2-oxo-2-propoxyethyl)amino]acetic acid CCCOC(=O)CN(CC(=O)O)CC(=O)O -2.000 57148513 PUBCHEM:(57148513) 2 234.097 999 16.645 731137783527169731 731118146726838802 13798 +1 1 0.626 0.675 -84.882 1.000 1.000 239.351 C25H43NO [M + H]+ C25H44NO+ LLSIFHDREVFSBI InChI=1S/C25H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(27)26-24-22-6-4-2/h9-10,12-13,15-16,18-19H,3-8,11,14,17,20-24H2,1-2H3,(H,26,27) N-amyl arachidohoyl amine CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCCC 7.800 5283398 LIPIDMAPS:(LMFA08020013);PUBCHEM:(5283398);PUBMED:(null) 2147483714 374.342 999 16.645 731137762228493759 731118146768781846 13799 +1 1 0.619 0.619 -110.186 1.000 1.000 198.703 C24H41NO [M + H]+ C24H42NO+ YEMDLZWWEXODDT InChI=1S/C24H41NO/c1-5-7-9-11-13-14-16-18-20-23(24(26)25-21-22(3)4)19-17-15-12-10-8-6-2/h13-19,22H,5-12,20-21H2,1-4H3,(H,25,26) N-(2-methylpropyl)-2-oct-2-enylidenedodeca-4,6-dienamide CCCCCC=CC=CCC(=CC=CCCCCC)C(=O)NCC(C)C 8.400 91165587 PUBCHEM:(91165587) 2 360.326 999 16.645 731137740283894987 731118146806530586 13800 +1 1 0.026 0.026 -74.202 1.000 0.601 194.975 C40H56O4 [M + H]+ C40H57O4+ SZCBXWMUOPQSOX InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3 Violaxanthin CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C 9.800 101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;9851662;6852159;53477762;163186889;163187351;5282218;5315242;126456015;51346155;129888894;137331554;162964869;162964870;162964871;162964872;162964873;162964874;162964875;162964876;125183415;125183416;125183417;6384269;6442428;155293357;152743429;98049827;98049828;92096;179930;448438;46936684;12358664;12358665;12358669;24970201 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0003101 HMDB0260078 HMDB0302970 HMDB0303784 HMDB0304252);MiMeDB:(MMDBc0054008);TeroMol:(TKC180444 TKC100305 TKC100307 TKC180441 TKC100304 TKC097186 TKC180443 TKC047175 TKC180442 TKC151247 TKC137522 TKC099705 TKC180446 TKC137524 TKC100394 TKC100309 TKC100306 TKC151249 TKC100308 TKC180440 TKC180447 TKC180445 TKC137523 TKC151248);BloodExposome:(92096 6442428 448438);LIPIDMAPS:(LMPR01070282 LMPR01070284);SUPERNATURAL:(SN0359184);MESH:(448438);FooDB:(FDB007098 FDB014725 FDB015879 FDB021675 FDB030640);PUBCHEM:(101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 9851662 6852159 53477762 163186889 163187351 5282218 5315242 126456015 51346155 129888894 137331554 162964869 162964870 162964871 162964872 162964873 162964874 162964875 162964876 125183415 125183416 125183417 6384269 6442428 155293357 152743429 98049827 98049828 92096 179930 448438 46936684 12358664 12358665 12358669 24970201);COCONUT:(CNP0236120);NORMAN:(NS00070421);METACYC:(CPD1F-133 CPD-7196);PLANTCYC:(CPD1F-133);CHEBI:(35305 35288);KEGG:(C13433 C08614);DSSTox:(DTXSID20861771 DTXSID901016934);LOTUS:(Q105263964 Q115946733 Q607883 Q105263975 Q105263967 Q27104308 Q105263974 Q105263969 Q27294499 Q105263971 Q105263970 Q104252264 Q105263973 Q105263968 Q105263978);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(SZCBXWMUOPQSOX-UHFFFAOYSA-N) 141531941246 601.422 999 16.646 731137750752877872 731118146848473630 13801 +1 1 0.137 0.137 -352.225 1.000 0.993 62.861 C42H76N2O2 [M + H]+ C42H77N2O2+ CQISYTXUORWJSX InChI=1S/C42H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3,(H,43,45)(H,44,46) Octadecanamide, N,N'-1,4-phenylenebis- CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)NC(=O)CCCCCCCCCCCCCCCCC 17.100 85283 NORMAN:(NS00025249);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(85283);DSSTox:(DTXSID7066011) 137506324482 641.599 999 16.648 731137751059062075 731118146907193890 13802 +1 1 0.015 0.015 -408.756 1.000 0.994 24.440 C45H84N2O2 [M + H]+ C45H85N2O2+ ZCDRJUDZFXKVKF InChI=1S/C45H84N2O2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-44(49-45(48-43,39-41-46(3)4)40-42-47(5)6)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h15-18,21-24,43-44H,7-14,19-20,25-42H2,1-6H3 2-[2-[2-(dimethylamino)ethyl]-4,5-bis(heptadeca-8,11-dienyl)-1,3-dioxolan-2-yl]-N,N-dimethylethanamine CCCCCC=CCC=CCCCCCCCC1C(OC(O1)(CCN(C)C)CCN(C)C)CCCCCCCC=CCC=CCCCCC 15.000 75152814;46220100 PUBCHEM:(75152814 46220100) 2 685.661 999 16.648 731137751310720329 731118146961719846 13803 +1 1 0.598 0.598 -115.408 1.000 1.000 94.812 C20H37NO [M + H]+ C20H38NO+ DVBUHWFEXOSULX InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4-dienamide CCCCCCCCCCCC=CC=CC(=O)NCC(C)C 7.600 6442402;179654 COCONUT:(CNP0363255);SUPERNATURAL:(SN0076264);PUBCHEM:(6442402 179654);LOTUS:(Q104989828 Q104989831) 271581186 308.295 999 16.649 731137751478492504 731118147024634410 13804 +1 1 0.416 0.416 -302.676 1.000 0.999 19.581 C40H74N2O2 [M + H]+ C40H75N2O2+ YZZMAWYVIJPEJF InChI=1S/C40H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-39(43)35-36-40(44)42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-38H,3-32H2,1-2H3,(H,41,43)(H,42,44) (Z)-N,N'-bis(octadec-1-enyl)but-2-enediamide CCCCCCCCCCCCCCCCC=CNC(=O)C=CC(=O)NC=CCCCCCCCCCCCCCCCC 16.500 87787882 PUBCHEM:(87787882) 2 615.583 999 16.649 731137763407093197 731118147133686322 13806 +1 1 0.252 0.252 -62.124 1.000 0.997 217.066 C40H54O4 [M + H]+ C40H55O4+ CSIFRWRBOOQRBP InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3 6-hydroxy-3-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 10.000 74345021;24886454 COCONUT:(CNP0219618);TeroMol:(TKC177962);SUPERNATURAL:(SN0054262);PUBCHEM:(74345021 24886454) 11534338 599.410 999 16.649 731137778552725104 731118147087548974 13805 +1 1 0.042 0.042 -480.960 1.000 1.000 67.537 C34H45NO3 [M + H]+ C34H46NO3+ PIGOZIWDRXVYIB InChI=1S/C34H45NO3/c1-3-5-7-9-17-37-31-23-28-22-29(34(36)30(28)24-32(31)38-18-10-8-6-4-2)21-25-19-26-13-11-15-35-16-12-14-27(20-25)33(26)35/h19-21,23-24H,3-18,22H2,1-2H3 5,6-Bis(hexyloxy)-2,3-dihydro-2-((2,3,6,7-tetrahydro-1H,5H-benzo(ij)quinolizin-9-yl)methylene)-1H-inden-1-one CCCCCCOC1=C(C=C2C(=C1)CC(=CC3=CC4=C5C(=C3)CCCN5CCC4)C2=O)OCCCCCC 9.300 44147320;57353671 NORMAN:(NS00061334);PUBCHEM:(44147320 57353671);DSSTox:(DTXSID401108976) 137439215618 516.348 999 16.650 731137794843402194 731118147175629366 13807 +1 1 0.029 0.029 -775.215 1.000 0.999 39.639 C36H64N2O2 [M + H]+ C36H65N2O2+ PEUFDGUSLWHDHU InChI=1S/C36H65N2O2/c1-25(2)12-11-13-26(3)31-16-17-32-30-15-14-28-22-27(18-20-35(28,4)33(30)19-21-36(31,32)5)34(39)40-29(23-37(6)7)24-38(8,9)10/h14,25-27,29-33H,11-13,15-24H2,1-10H3/q+1 [3-(dimethylamino)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxypropyl]-trimethylazanium CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)C(=O)OC(CN(C)C)C[N+](C)(C)C)C)C 9.400 10290270;54185469;71463416;71463417 PUBCHEMANNOTATIONBIO;PUBCHEM:(10290270 54185469 71463416 71463417) 16777218 557.505 999 16.651 731137797129297924 731118147213378106 13808 +1 1 0.035 0.035 -674.600 1.000 1.000 38.599 C31H54N2O2 [M + H]+ C31H55N2O2+ LYTXYPXKSLYFDI InChI=1S/C31H54N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-32-31(35)28-23-25-29(26-24-28)33-30(34)22-20-6-4-2/h23-26H,3-22,27H2,1-2H3,(H,32,35)(H,33,34) 4-(hexanoylamino)-N-octadecylbenzamide CCCCCCCCCCCCCCCCCCNC(=O)C1=CC=C(C=C1)NC(=O)CCCCC 11.100 4350786 SUPERNATURAL:(SN0219074);PUBCHEM:(4350786) 1048578 487.426 999 16.651 731137737167527090 731118147255321150 13809 +1 1 0.623 0.632 -37.874 1.000 1.000 168.380 C24H43NO [M + H]+ C24H44NO+ GQCWFFNZERNJJC InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h8-9,18-21,23H,4-7,10-17,22H2,1-3H3,(H,25,26) N-Isobutyl-(2E,4E,14Z)-Eicosatrienamide CCCCCC=CCCCCCCCCC=CC=CC(=O)NCC(C)C 8.900 85114799;91697634;10338645 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0186388);HMDB:(HMDB0032032);SUPERNATURAL:(SN0112399);FooDB:(FDB008732);PUBCHEM:(85114799 91697634 10338645);DSSTox:(DTXSID301280195);LOTUS:(Q76415474 Q105015307);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737290 362.342 999 16.652 731137764396948945 731118147301458498 13810 +1 1 0.027 0.027 -756.541 1.000 0.999 208.335 C38H53N3O3 [M + H]+ C38H54N3O3+ GCDHMGROXQUFNR InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42) Bn(4-tBu)-D-N(Me)Leu-Tyr(Bn)-NHtBu CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C 8.300 9916734;134694904;23543159;57283740 PUBCHEMANNOTATIONBIO:(null);MESH:(9916734);PUBCHEM:(9916734 134694904 23543159 57283740);DSSTox:(DTXSID10432752);PUBMED:(null) 137455730758 600.416 999 16.657 731137823930900740 731118147389538890 13812 +1 1 0.022 0.022 -558.984 1.000 1.000 115.657 C32H43NO3 [M + H]+ C32H44NO3+ QPEDHRUJCSVRGT InChI=1S/C32H43NO3/c1-24(15-11-8-7-9-12-16-26(3)32(36)33-29(6)23-34)21-27(4)31(35)28(5)22-25(2)19-20-30-17-13-10-14-18-30/h9-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36) 6,7-Dehydrostipiamide CC(CCC1=CC=CC=C1)C=C(C)C(C(C)C=C(C)C=CC#CC=CC=C(C)C(=O)NC(C)CO)O 7.200 10254981;10648744 MESH:(10648744);PUBCHEM:(10254981 10648744);PUBMED:(null) 70 490.332 999 16.658 731137748689280270 731118147431481934 13813 +1 1 0.023 0.023 -341.263 1.000 0.999 114.856 C37H59NO7 [M + Na]+ C37H59NNaO7+ RFVXOOQVJLWYBG InChI=1S/C37H59NO7/c1-22(39)43-32(34(4,5)40)27-9-7-25-28(44-27)17-26-24-8-10-29-33(2,3)30(45-31-18-38(15-16-42-31)23-19-41-20-23)11-12-37(29)21-36(24,37)14-13-35(25,26)6/h23-32,40H,7-21H2,1-6H3 [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate CC(=O)OC(C1CCC2C(O1)CC3C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7CN(CCO7)C8COC8)C)C(C)(C)O 5.800 144247338;144247449;144551375 PUBCHEM:(144247338 144247449 144551375) 2 652.421 1000 16.664 731137807862521865 731118147473424978 13814 +1 1 -Infinity -Infinity -413.678 1.000 0.751 100.363 C27H54N8O7 [M + H]+ C27H55N8O7+ XBGHHBPOITUYMJ InChI=1S/C27H54N8O7/c28-7-3-6-23(5-1-2-9-30-10-4-8-29)31-24(36)19-32-11-13-33(20-25(37)38)15-17-35(22-27(41)42)18-16-34(14-12-32)21-26(39)40/h23,30H,1-22,28-29H2,(H,31,36)(H,37,38)(H,39,40)(H,41,42) 2-[4-[2-[[1-Amino-8-(3-aminopropylamino)octan-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid C1CN(CCN(CCN(CCN1CC(=O)NC(CCCCNCCCN)CCCN)CC(=O)O)CC(=O)O)CC(=O)O -8.700 24861337 PUBCHEM:(24861337) 2 603.417 1000 16.665 731137783405534903 731118147515368022 13815 +1 1 0.140 0.140 -104.032 1.000 1.000 142.788 C21H39NO [M + H]+ C21H40NO+ VXMNUDFIHMERAX InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3 1-(piperidin-1-yl)hexadec-2-en-1-one CCCCCCCCCCCCCC=CC(=O)N1CCCCC1 7.800 53253850;75993195 COCONUT:(CNP0191143);SUPERNATURAL:(SN0402738);PUBCHEM:(53253850 75993195);LOTUS:(Q105298586 Q105298588);PUBMED:(null) 271581250 322.311 1000 16.665 731137831241572728 731118147595059802 13816 +1 1 0.172 0.204 -166.998 1.000 1.000 171.338 C25H41NO [M + H]+ C25H42NO+ QHXGFOCPQQADIF InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3,(H,26,27) N-benzyloctadec-9-enamide CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC=CC=C1 8.500 75310042;71765493;49865534 COCONUT:(CNP0126122);BloodExposome:(49865534);LIPIDMAPS:(LMFA08020157);SUPERNATURAL:(SN0305862);PUBCHEM:(75310042 71765493 49865534);LOTUS:(Q76617089);PUBMED:(null) 2423259202 372.327 1000 16.668 731137785473326809 731118147641197150 13818 +1 1 0.035 0.035 -614.378 1.000 1.000 93.037 C29H43NO3 [M + H]+ C29H44NO3+ ZKVHWSBWDRKUQM InChI=1S/C29H43NO3/c30-19-18-24-11-10-22(20-24)6-3-1-2-4-8-26-21-23(7-5-9-29(32)33)12-17-28(26)25-13-15-27(31)16-14-25/h7,13-16,20,22,26,28,31H,1-6,8-12,17-19,21,30H2,(H,32,33) 4-(3-{6-[3-(2-azaniumylethyl)cyclopent-2-en-1-yl]hexyl}-4-(4-hydroxyphenyl)cyclohexylidene)butanoate C1CC(=CC1CCCCCCC2CC(=CCCC(=O)O)CCC2C3=CC=C(C=C3)O)CCN 4.100 162802165;162802166;162802167 COCONUT:(CNP0025420);SUPERNATURAL:(SN0473132);PUBCHEM:(162802165 162802166 162802167) 3145730 454.332 1000 16.672 731137788350619433 731118147683140194 13819 +1 1 0.557 0.557 -107.913 1.000 1.000 230.400 C24H39NO [M + H]+ C24H40NO+ JGXUHTRSFANYPN InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-22-23-20-21-23/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,25,26) N-(cyclopropylmethyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1CC1 6.800 44589227 PUBCHEM:(44589227);PUBMED:(null) 66 358.311 1001 16.678 731137741349248211 731118147729277542 13820 +1 1 0.015 0.015 -384.228 1.000 1.000 62.333 C35H56O7 [M + H]+ C35H57O7+ BTVFRNWFOQDQSF InChI=1S/C35H56O7/c1-9-20(2)29(41)42-19-35-22(16-30(3,4)27(39)28(35)40)21-10-11-24-31(5)14-13-25(37)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(35)38/h9-10,22-28,36-40H,11-19H2,1-8H3 [3,4,5,10-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methyl 2-methylbut-2-enoate CC=C(C)C(=O)OCC12C(CC(C(C1O)O)(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)O)C 5.200 154828291;101627321;101627322;162954869;162954870;165430696 COCONUT:(CNP0225809);TeroMol:(TKC089076 TKC178910);SUPERNATURAL:(SN0035293 SN0474407);PUBCHEM:(154828291 101627321 101627322 162954869 162954870 165430696) 11534338 589.411 1001 16.678 731137742167137510 731118147775414890 13821 +1 1 0.327 0.327 -94.911 1.000 1.000 56.526 C36H72N2O2 [M + H]+ C36H73N2O2+ SZGPFAUSYCHCEX InChI=1S/C36H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)37-33-34-38-36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,37,39)(H,38,40) N,N'-Ethylenebisheptadecanamide CCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCC 14.600 22065407 PUBCHEM:(22065407) 2 565.568 1001 16.680 731137742301355249 731118147821552238 13822 +1 1 0.011 0.011 -286.640 1.000 1.000 60.517 C38H79N3O2 [M + H]+ C38H80N3O2+ ZRNOIFVSYYAPSS InChI=1S/C38H79N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-40-38(42)43/h39-41H,2-37H2,1H3,(H,42,43) (2-Heptatriacontylhydrazinyl)carbamic acid CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNC(=O)O 16.000 141446495 PUBCHEM:(141446495) 2 610.625 1001 16.681 731137742578179315 731118147863495282 13823 +1 2 0.019 0.019 -412.329 0.221 0.026 6.779 C44H56N6O4 [M + H]+ C44H57N6O4+ ZFBOVTSMIYIGEF InChI=1S/C44H56N6O4/c51-41-19-5-1-15-37(41)33-45-23-11-29-49(30-12-24-46-34-38-16-2-6-20-42(38)52)27-9-10-28-50(31-13-25-47-35-39-17-3-7-21-43(39)53)32-14-26-48-36-40-18-4-8-22-44(40)54/h1-8,15-22,33-36,51-54H,9-14,23-32H2 1,4-Bis[bis[3-[[2-hydroxybenzylidene]amino]propyl]amino]butane C1=CC=C(C(=C1)C=NCCCN(CCCCN(CCCN=CC2=CC=CC=C2O)CCCN=CC3=CC=CC=C3O)CCCN=CC4=CC=CC=C4O)O 6.100 136250336 PUBCHEM:(136250336) 2 733.443 1001 16.682 731137744067157246 731118147909632630 13824 +1 1 0.274 0.274 -223.327 1.000 1.000 52.777 C29H55NO2 [M + H]+ C29H56NO2+ GESOMDFXYRPDSZ InChI=1S/C29H55NO2/c1-28(31)30-26-22-18-14-10-6-2-4-8-12-16-20-24-29(32)25-21-17-13-9-5-3-7-11-15-19-23-27-30/h2-27H2,1H3 Azacyclooctacosan-15-one, 1-acetyl- CC(=O)N1CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC1 10.000 12307032 PUBCHEM:(12307032);DSSTox:(DTXSID00486825) 137438953474 450.431 1001 16.682 731137744323009792 731118147947381370 13825 +1 1 0.112 0.112 -212.830 1.000 0.989 38.254 C40H56O8 [M + Na]+ C40H56NaO8+ OFFIVFDSFZLMSJ InChI=1S/C40H56O8/c1-25(2)21-37(9)29(41)13-15-31(43)38(10,22-26(3)4)33(45)17-19-35(47)40(12,24-28(7)8)36(48)20-18-34(46)39(11,23-27(5)6)32(44)16-14-30(37)42/h13-20,25-28H,21-24H2,1-12H3 2,7,12,17-Tetraisobutyl-2,7,12,17-tetramethyl-4,9,14,19-cycloicosatetraene-1,3,6,8,11,13,16,18-octone CC(C)CC1(C(=O)C=CC(=O)C(C(=O)C=CC(=O)C(C(=O)C=CC(=O)C(C(=O)C=CC1=O)(C)CC(C)C)(C)CC(C)C)(C)CC(C)C)C 8.200 4088690;6006932;45053187 PUBCHEM:(4088690 6006932 45053187) 2 687.387 1001 16.683 731137750543162661 731118148031267458 13827 +1 1 0.127 0.127 -379.466 1.000 1.000 190.345 C42H63NO8 [M + H]+ C42H64NO8+ TYMNWMCNMIHOHP InChI=1S/C42H63NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20-21,26,29,31,33-36,44,47H,1,8-19,22-24,43H2,2-7H3 17-(4-amino-3-methylbutyl)-9,27-dihydroxy-6,10,13,27-tetramethyl-14-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)-22-methylidene-28,29,30-trioxapentacyclo[22.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷]triaconta-10,13-dien-18-one CC1CC23CCC4(O2)C(CCC(O4)CC(=C)CCCC(=O)C5(CCC(=C(C5C=C(C(CC1O3)O)C)C)C6C=C(C(=O)O6)C)CCC(C)CN)(C)O 4.000 21774400;102593591;162879356;165362893;73836268 COCONUT:(CNP0144928);SUPERNATURAL:(SN0363503);PUBCHEM:(21774400 102593591 162879356 165362893 73836268);DSSTox:(DTXSID501022181);LOTUS:(Q105267422) 137710534658 710.463 1001 16.683 731137765357444571 731118148106764934 13828 +1 1 0.084 0.084 -548.141 1.000 0.999 220.736 C40H59NO8 [M + H]+ C40H60NO8+ XGEKVDWEDUNYMQ InChI=1S/C40H59NO8/c1-24(2)25-7-8-29-31(43)9-13-36(23-42)32-10-14-35-11-4-5-12-37-28(22-41-15-6-16-48-3)18-26(34(35)30(37)19-33(44)49-37)20-39(35,46)38(32,45)21-27(17-25)40(29,36)47/h18-19,23-27,29,31-32,34,41,43,45-47H,4-17,20-22H2,1-3H3 13,21,22,32-tetrahydroxy-30-{[(3-methoxypropyl)amino]methyl}-28-oxo-17-(propan-2-yl)-29-oxaoctacyclo[22.5.2.1¹⁰,¹⁴.0¹,²⁶.0⁶,²².0⁶,²⁵.0⁹,²¹.0¹⁹,³²]dotriaconta-26,30-diene-10-carbaldehyde CC(C)C1CCC2C(CCC3(C2(C(C1)CC4(C3CCC56C4(CC7C5C8=CC(=O)OC8(CCCC6)C(=C7)CNCCCOC)O)O)O)C=O)O 2.400 162824046;162824047 COCONUT:(CNP0087969);SUPERNATURAL:(SN0429335);PUBCHEM:(162824046 162824047) 3145730 682.432 1001 16.683 731137830973137247 731118147989324414 13826 +1 1 0.293 0.293 -55.071 1.000 1.000 236.927 C20H26O2 [M + H]+ C20H27O2+ LDGJFGRXWSGOIH InChI=1S/C20H26O2/c1-7-14(2)9-8-10-15(3)11-12-17-16(4)19(22)18(21)13-20(17,5)6/h7-13,21H,1-6H3 3-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-6-hydroxy-2,4,4-trimethylcyclohexa-2,5-dien-1-one CC=C(C)C=CC=C(C)C=CC1=C(C(=O)C(=CC1(C)C)O)C 5.900 155296706 PUBCHEM:(155296706) 2 299.201 1001 16.686 731137780817649282 731118148152902282 13830 +1 1 0.773 0.798 -56.965 1.000 0.500 154.296 C20H20O5 [M + H]+ C20H21O5+ VJRFPARLIPMNRA InChI=1S/C20H20O5/c1-3-17-19(24-11-22-17)7-13(1)5-15-9-21-10-16(15)6-14-2-4-18-20(8-14)25-12-23-18/h1-4,7-8,15-16H,5-6,9-12H2 Dehydroxycubebin C1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 3.900 102531251;14183775;14183776;101904706;11244709 COCONUT:(CNP0263456);SUPERNATURAL:(SN0392111);PUBCHEM:(102531251 14183775 14183776 101904706 11244709);LOTUS:(Q105287471 Q104398840);PUBMED:(null);KNAPSACK:(VJRFPARLIPMNRA-UHFFFAOYSA-N) 271581266 341.139 1001 16.688 731137785968254707 731118148194845326 13831 +1 1 0.036 0.036 -212.288 1.000 1.000 120.288 C29H41NO [M + H]+ C29H42NO+ PBHUWQRWLHYRTN InChI=1S/C29H41NO/c1-2-3-5-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-17-20-29(23-31,21-18-28)19-6-4-7-22-30/h4,7,9-12,23,26-28H,2-3,5-6,8,13-21H2,1H3 5-[1-Formyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pent-2-enenitrile CCCCCC1=CC=C(C=C1)C2CCC(CC2)C3CCC(CC3)(CCC=CC#N)C=O 8.500 88355448 PUBCHEM:(88355448) 2 420.327 1001 16.689 731137828964065594 731118148287120022 13833 +1 1 0.099 0.099 -288.875 1.000 0.982 120.240 C36H44O11 [M + H]+ C36H45O11+ RZIFAGUIEOVMSO InChI=1S/C36H44O11/c1-9-19(4)30(41)47-36-27(39)26-21(10-12-32(5)22(26)14-25(38)45-28(32)20-11-13-44-16-20)34(7)23(15-24(37)43-8)33(6,17-35(34,36)42)31(36)46-29(40)18(2)3/h11,13-14,16,18-19,23,28,31,42H,9-10,12,15,17H2,1-8H3 6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate CCC(C)C(=O)OC12C(C3(CC1(C(C3CC(=O)OC)(C4=C(C2=O)C5=CC(=O)OC(C5(CC4)C)C6=COC=C6)C)O)C)OC(=O)C(C)C 3.800 75150111;162924057;46211775 COCONUT:(CNP0193702);TeroMol:(TKC173946);SUPERNATURAL:(SN0339332);PUBCHEM:(75150111 162924057 46211775);LOTUS:(Q105248400) 279969794 653.297 1001 16.690 731137811498983456 731118148333257370 13834 +1 1 0.141 0.141 -77.562 0.997 0.333 159.630 C20H18O4 [M + H]+ C20H19O4+ MBCYWMJVNQFJBS InChI=1S/C20H18O4/c1(3-5-15-7-9-17-19(11-15)23-13-21-17)2-4-6-16-8-10-18-20(12-16)24-14-22-18/h3-12H,1-2,13-14H2 5,5'-[(1E,5E)-1,5-Hexadiene-1,6-diyl]bis(1,3-benzodioxole) C1OC2=C(O1)C=C(C=C2)C=CCCC=CC3=CC4=C(C=C3)OCO4 5.100 15063317 PUBCHEM:(15063317) 2 323.128 1001 16.690 731137790313553753 731118148375200414 13835 +1 1 0.079 0.079 -332.363 1.000 0.966 39.710 C36H44O11 [M + Na]+ C36H44NaO11+ ZWNXPOPOKSRNHA InChI=1S/C36H44O11/c1-19-16-17-35(9,10)34(42)32(46-25(7)39)31(45-24(6)38)21(3)30(43-22(4)27-14-12-11-13-15-27)28-29(44-23(5)37)20(2)18-36(28,33(19)41)47-26(8)40/h11-17,19-20,28-32H,3-4,18H2,1-2,5-10H3 3a,10,11-tris(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-13-[(1-phenylethenyl)oxy]-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H,13H,13aH-cyclopenta[12]annulen-1-yl acetate CC1CC2(C(C1OC(=O)C)C(C(=C)C(C(C(=O)C(C=CC(C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=C)C3=CC=CC=C3)OC(=O)C 4.900 162859325;162859326 COCONUT:(CNP0122294);TeroMol:(TKC163412);SUPERNATURAL:(SN0482212);PUBCHEM:(162859325 162859326) 11534338 675.280 1001 16.692 731137840099942826 731118148454892198 13837 +1 2 0.581 0.581 -224.515 0.119 0.601 21.910 C45H88N2O2 [M + Na]+ C45H88N2NaO2+ FWVUTCDQLIYGAF InChI=1S/C45H88N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44(47-46)45(48)49/h2-43H2,1H3,(H,48,49) (2E)-2-diazopentatetracontanoic acid CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=[N+]=[N-])C(=O)O 22.500 155392063 PUBCHEM:(155392063) 2 711.677 1002 16.692 731137767966301697 731118148492640938 13838 +1 1 0.014 0.032 -450.267 0.870 0.023 34.423 C34H47NO9 [M + K]+ C34H47KNO9+ SENAVQJHBYGFIW InChI=1S/C34H47NO9/c1-7-35-17-31(18-39-3)14-13-22(40-4)34-21-15-32(38)23(41-5)16-33(44-19(2)36,25(28(34)35)26(42-6)27(31)34)24(21)29(32)43-30(37)20-11-9-8-10-12-20/h8-12,21-29,38H,7,13-18H2,1-6H3 Chasmaconitine CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)COC 2.200 50909302;101600179;162878806;20055811;3083981;78358511;12302865;122361873 COCONUT:(CNP0144312);TeroMol:(TKC166548 TKC166547 TKC166549);SUPERNATURAL:(SN0343303);PUBCHEM:(50909302 101600179 162878806 20055811 3083981 78358511 12302865 122361873);DSSTox:(DTXSID00963949);LOTUS:(Q105251309 Q104395100 Q105251301);KNAPSACK:(SENAVQJHBYGFIW-UHFFFAOYSA-N) 137718923282 652.290 1002 16.693 731137791542484872 731118148534583982 13839 +1 1 0.031 0.031 -436.540 1.000 1.000 144.245 C33H45NO3 [M + H]+ C33H46NO3+ RFJCXDHHUOLXMA InChI=1S/C33H45NO3/c1-30-11-5-7-25-20-33(37-30)26-17-22(19-31(21-26)12-2-3-13-31)16-24-9-10-27(36)18-23(24)6-4-8-28(33)32(34,14-15-35)29(25)30/h9-10,18,22,25-26,28-29,35-36H,2-3,5-7,11-17,19-21,34H2,1H3 18'-amino-18'-(2-hydroxyethyl)-24'-methyl-25'-oxaspiro[cyclopentane-1,4'-hexacyclo[18.5.1.1²,⁶.0¹,¹⁷.0⁸,¹³.0¹⁹,²⁴]heptacosane]-8',10',12'-trien-15'-yn-11'-ol CC12CCCC3C1C(C4C#CCC5=C(CC6CC(C4(C3)O2)CC7(C6)CCCC7)C=CC(=C5)O)(CCO)N 6.500 162870075;162870076;162870077 COCONUT:(CNP0134456);SUPERNATURAL:(SN0323828);PUBCHEM:(162870075 162870076 162870077) 3145730 504.348 1002 16.699 731137809426997269 731118148572332722 13840 +1 1 0.528 0.555 -78.079 1.000 1.000 86.738 C26H47NO [M + H]+ C26H48NO+ KDMZDJSBTQFEKT InChI=1S/C26H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25(2)3/h14-15,20-23,25H,4-13,16-19,24H2,1-3H3,(H,27,28) N-(2-methylpropyl)docosa-2,4,10-trienamide CCCCCCCCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 10.000 6443229;131751108;188461 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0230941);HMDB:(HMDB0030953);SUPERNATURAL:(SN0182667);FooDB:(FDB002931);PUBCHEM:(6443229 131751108 188461);DSSTox:(DTXSID601208007);PUBCHEMANNOTATIONDRUG:(null) 138029301770 390.374 1002 16.700 731137766301162989 731118148614275766 13841 +1 1 0.017 0.017 -425.363 1.000 0.991 27.335 C50H82N2O4 [M + H]+ C50H83N2O4+ TZQWKXIYOIUYDW InChI=1S/C50H82N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-55-49(53)48(47(45-37-35-39-51-43-45)46-38-36-40-52-44-46)50(54)56-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-40,43-44H,3-34,41-42H2,1-2H3 2-[Bis(3-pyridyl)methylene]malonic acid dioctadecyl ester CCCCCCCCCCCCCCCCCCOC(=O)C(=C(C1=CN=CC=C1)C2=CN=CC=C2)C(=O)OCCCCCCCCCCCCCCCCCC 19.700 102008253 PUBCHEM:(102008253) 2 775.635 1002 16.704 731137920995484914 731118148689773246 13843 +1 2 0.095 0.095 -145.341 0.375 0.000 119.746 C21H39NOS [M + H]+ C21H40NOS+ VBXLYOQYIMZONG InChI=1S/C21H39NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23)18-19-22/h2-18,20H2,1H3 S-octadecyl 2-cyanoethanethioate CCCCCCCCCCCCCCCCCCSC(=O)CC#N 9.400 87316705 PUBCHEM:(87316705) 2 354.283 1002 16.706 731137759506390403 731118148731716290 13844 +1 1 0.068 0.068 -393.650 1.000 1.000 143.797 C30H45NO3 [M + H]+ C30H46NO3+ UOCRCGASDRJYPD InChI=1S/C30H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h6-7,9-10,12-13,15-16,22-23,26,32-33H,2-5,8,11,14,17-21,24-25H2,1H3,(H,31,34) Docosatetra-7Z,10Z,13Z,16Z-enoyl dopamine CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 8.400 16759350 LIPIDMAPS:(LMFA08020274);PUBCHEM:(16759350);PUBMED:(null) 2147483714 468.347 1002 16.706 731137773561503301 731118148769465030 13845 +1 1 0.058 0.058 -320.440 1.000 1.000 47.765 C28H47NO2 [M + H]+ C28H48NO2+ IZJUDSJAMIDMQP InChI=1S/C28H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)27-24-23-26(25-30)29-27/h6-7,9-10,23-24,29-30H,2-5,8,11-22,25H2,1H3 1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one CCCCCC=CCC=CCCCCCCCCCCCCC(=O)C1=CC=C(N1)CO 9.400 10002752;73105380;11796850 COCONUT:(CNP0018215);SUPERNATURAL:(SN0159392);PUBCHEM:(10002752 73105380 11796850) 3145730 430.368 1002 16.707 731137773855104592 731118148811408074 13846 +1 1 0.003 0.003 -365.160 1.000 0.999 40.366 C24H47N5O2 [M + H]+ C24H48N5O2+ KYROEHOWBCZBFU InChI=1S/C24H47N5O2/c1-7-11-12-19(8-2)17-25-24(26-18-22(30)28(5)6)27-21-13-15-29(16-14-21)23(31)20(9-3)10-4/h19-21H,7-18H2,1-6H3,(H2,25,26,27) 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-ethylhexylamino)methylidene]amino]-N,N-dimethylacetamide CCCCC(CC)CNC(=NCC(=O)N(C)C)NC1CCN(CC1)C(=O)C(CC)CC 4.100 110039591 PUBCHEM:(110039591) 2 438.379 1003 16.709 731137774475861588 731118148849156814 13847 +1 1 0.700 0.700 -119.787 1.000 1.000 48.184 C22H39NO [M + Na]+ C22H39NNaO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 356.293 1003 16.712 731137765483273702 731118149092426458 13850 +1 1 0.219 0.219 -83.917 1.000 1.000 56.720 C9H15NO6 [M + H]+ C9H16NO6+ IWTIBPIVCKUAHK InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16) 3-[Bis(2-carboxylatoethyl)amino]propanoate C(CN(CCC(=O)O)CCC(=O)O)C(=O)O -3.500 149151926;98537 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(98537);PUBCHEM:(149151926 98537);DSSTox:(DTXSID70231248);PUBMED:(null) 137510256706 234.097 1003 16.713 731137768796773893 731118149151146718 13851 +1 1 0.569 0.569 -79.082 1.000 1.000 69.846 C20H41NO [M + H]+ C20H42NO+ MFARGUPPFBTESX InChI=1S/C20H41NO/c1-4-7-10-11-12-13-14-15-16-17-20(22)21(18-8-5-2)19-9-6-3/h4-19H2,1-3H3 N,N-Dibutyldodecanamide CCCCCCCCCCCC(=O)N(CCCC)CCCC 7.400 219313 NORMAN:(NS00001534);PUBCHEM:(219313);DSSTox:(DTXSID80968098) 137439215618 312.327 1003 16.713 731137766464740852 731118149243421414 13853 +1 1 0.538 0.538 -267.169 1.000 1.000 99.437 C28H43NO3 [M + H]+ C28H44NO3+ CYGBGFOMNYTSCV InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,20-21,24,30-31H,2-5,8,11,14-19,22-23H2,1H3,(H,29,32) Dihomo-Gamma-Linolenoyl Dopamine CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 8.000 16759349 CHEBI:(187455);LIPIDMAPS:(LMFA08020272);PUBCHEM:(16759349);PUBMED:(null) 2147483746 442.332 1003 16.714 731137774563941976 731118149289558762 13854 +1 1 0.022 0.022 -381.797 1.000 1.000 49.633 C30H50N2O3 [M + H]+ C30H51N2O3+ IHSGDUHUXOPCHC InChI=1S/C30H51N2O3/c1-4-13-32(14-5-6-15-32)26-19-24-22-8-7-21-18-27(33)25(31-11-16-35-17-12-31)20-30(21,3)23(22)9-10-29(24,2)28(26)34/h4,21-28,33-34H,1,5-20H2,2-3H3/q+1 Desacetylrocuronium CC12CCC3C(C1CC(C2O)[N+]4(CCCC4)CC=C)CCC5C3(CC(C(C5)O)N6CCOCC6)C 4.500 67897834;67897839;53463182;129627152;129076603;182557;133688022 BloodExposome:(182557);CHEBI:(172093);PUBCHEM:(67897834 67897839 53463182 129627152 129076603 182557 133688022);DSSTox:(DTXSID20922932) 137443147810 487.390 1003 16.718 731137771640512030 731118149482496762 13858 +1 1 0.924 0.924 -46.851 1.000 1.000 158.014 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 1004 16.725 731137780259806845 731118149641880322 13862 +1 1 0.134 0.134 -313.113 1.000 1.000 51.665 C30H43NO3 [M + H]+ C30H44NO3+ BCMSGEYBMSABJZ InChI=1S/C30H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h3-4,6-7,9-10,12-13,15-16,22-23,26,32-33H,2,5,8,11,14,17-21,24-25H2,1H3,(H,31,34) (7Z,10Z,13Z,16Z,19Z)-N-(3,4-Dihydroxyphenethyl)-7,10,13,16,19-docosapentenamide CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 7.700 75015464;44359386 PUBCHEM:(75015464 44359386);PUBMED:(null) 66 466.332 1004 16.725 731137785523658463 731118149683823366 13863 +1 1 0.013 0.013 -487.839 1.000 1.000 31.387 C32H54N2O3 [M + H]+ C32H55N2O3+ OPBZKBNSQSNWTJ InChI=1S/C32H54N2O3/c1-2-3-4-5-6-10-13-16-19-26-33-32(36)28-22-24-29(25-23-28)34-27-31(35)37-30-20-17-14-11-8-7-9-12-15-18-21-30/h22-25,30,34H,2-21,26-27H2,1H3,(H,33,36) Cyclododecyl 2-{4-[(undecylamino)carbonyl]anilino}acetate CCCCCCCCCCCNC(=O)C1=CC=C(C=C1)NCC(=O)OC2CCCCCCCCCCC2 11.200 4913266 SUPERNATURAL:(SN0271447);PUBCHEM:(4913266) 1048578 515.421 1004 16.729 731137791047556990 731118149721572106 13864 +1 1 0.006 0.006 -430.799 1.000 0.996 51.085 C45H78N2O2 [M + H]+ C45H79N2O2+ IZHJYIMFJVDHBX InChI=1S/C45H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-44(48)38-46-42-33-29-40(30-34-42)37-41-31-35-43(36-32-41)47-39-45(49)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-36,44-49H,3-28,37-39H2,1-2H3 1-[4-[[4-(2-Hydroxyhexadecylamino)phenyl]methyl]anilino]hexadecan-2-ol CCCCCCCCCCCCCCC(CNC1=CC=C(C=C1)CC2=CC=C(C=C2)NCC(CCCCCCCCCCCCCC)O)O 17.000 139758013 PUBCHEM:(139758013) 2 679.614 1004 16.730 731137773255319103 731118149759320846 13865 +1 1 0.035 0.035 -864.499 0.782 0.127 24.280 C41H61NO7 [M + H]+ C41H62NO7+ VRPPGJGVQHBADM InChI=1S/C41H61NO7/c1-3-4-6-14-35(44)25-22-33-20-18-31-11-9-10-12-32(31)19-21-34(13-7-5-8-15-39(47)48)40(38(33)26-37(46)28-43)42-29-41(2,49)27-30-16-23-36(45)24-17-30/h9-12,16-17,22-25,34-35,37,40,42-46,49H,3-8,13-15,18-21,26-29H2,1-2H3,(H,47,48) 6-[9-(2,3-dihydroxypropyl)-8-{[2-hydroxy-3-(4-hydroxyphenyl)-2-methylpropyl]amino}-10-(3-hydroxyoct-1-en-1-yl)-5,6,7,8,11,12-hexahydrobenzo[10]annulen-7-yl]hexanoic acid CCCCCC(C=CC1=C(C(C(CCC2=CC=CC=C2CC1)CCCCCC(=O)O)NCC(C)(CC3=CC=C(C=C3)O)O)CC(CO)O)O 3.700 162833366;162833367;162833368 COCONUT:(CNP0095403);SUPERNATURAL:(SN0398241);PUBCHEM:(162833366 162833367 162833368) 3145730 680.453 1004 16.732 731137789592133438 731118149801263890 13866 +1 1 0.029 0.029 -558.694 1.000 0.994 57.521 C36H54N2O4 [M + H]+ C36H55N2O4+ LXXWMMRPTABPCO InChI=1S/C36H55N2O4/c1-28(39)41-32-19-15-11-7-3-6-10-14-18-24-38-26-30-25-35(27-38)21-16-12-8-4-5-9-13-17-22-37-23-20-31(30)36(38,34(35)37)33(32)42-29(2)40/h6-7,10-11,15,19,30-34H,3-5,8-9,12-14,16-18,20-27H2,1-2H3/q+1 CC(=O)OC1C=CC=CCC=CCCC[N+]23CC4CC5(C2)CCCCCCCCCCN6C5C3(C4CC6)C1OC(=O)C 5.886 SUPERNATURAL:(SN0218455) 1048576 579.417 1004 16.732 731137819031953506 731118149839012630 13867 +1 1 0.081 0.081 -290.369 1.000 0.999 163.548 C37H59NO7 [M + Na]+ C37H59NNaO7+ RFVXOOQVJLWYBG InChI=1S/C37H59NO7/c1-22(39)43-32(34(4,5)40)27-9-7-25-28(44-27)17-26-24-8-10-29-33(2,3)30(45-31-18-38(15-16-42-31)23-19-41-20-23)11-12-37(29)21-36(24,37)14-13-35(25,26)6/h23-32,40H,7-21H2,1-6H3 [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate CC(=O)OC(C1CCC2C(O1)CC3C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7CN(CCO7)C8COC8)C)C(C)(C)O 5.800 144247338;144247449;144551375 PUBCHEM:(144247338 144247449 144551375) 2 652.422 1004 16.734 731137787021025041 731118149880955674 13868 +1 1 0.231 0.231 -112.607 1.000 1.000 89.196 C21H41NO [M + H]+ C21H42NO+ CNWVYEGPPMQTKA InChI=1S/C21H41NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(23)4-2/h4H,2-3,5-20H2,1H3,(H,22,23) N-Octadecylacrylamide CCCCCCCCCCCCCCCCCCNC(=O)C=C 9.000 154086635;73930 NORMAN:(NS00045086);BloodExposome:(73930);PUBCHEM:(154086635 73930);DSSTox:(DTXSID50934008);PUBMED:(null) 137443409986 324.327 1004 16.735 731137819241668718 731118149918704414 13869 +1 1 0.008 0.008 -503.326 1.000 0.989 29.463 C49H82N2O4 [M + H]+ C49H83N2O4+ GHELLRKMUIZJAT InChI=1S/C49H82N2O4/c1-5-9-13-17-21-25-29-33-47(53)43(31-27-23-19-15-11-7-3)40-50-45-36-35-42(49(55)37-38-52)39-46(45)51-41-44(32-28-24-20-16-12-8-4)48(54)34-30-26-22-18-14-10-6-2/h35-41,50-52H,5-34H2,1-4H3 (9E)-9-[[4-[(E)-3-hydroxyprop-2-enoyl]-2-[[(E)-2-octyl-3-oxododec-1-enyl]amino]anilino]methylidene]nonadecan-10-one CCCCCCCCCC(=O)C(=CNC1=C(C=C(C=C1)C(=O)C=CO)NC=C(CCCCCCCC)C(=O)CCCCCCCCC)CCCCCCCC 19.000 15898424 PUBCHEM:(15898424) 2 763.636 1004 16.735 731137789852180295 731118150002590498 13870 +1 1 0.161 0.161 -178.759 1.000 1.000 77.949 C44H83NO9 [M + H]+ C44H84NO9+ VZVSHAMCIFKUFY InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-14-12-10-8-6-4-2/h22,24,30,32,36-42,44,46-51H,3-21,23,25-29,31,33-35H2,1-2H3,(H,45,52) Ferocerebroside A CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCC)O)O 11.800 16757499;73324218;164457212 COCONUT:(CNP0272862);SUPERNATURAL:(SN0404551);PUBCHEM:(16757499 73324218 164457212);LOTUS:(Q105300012);PUBMED:(null);KNAPSACK:(VZVSHAMCIFKUFY-UHFFFAOYSA-N) 271581266 770.615 1004 16.737 731137792385540005 731118150048727846 13872 +1 1 0.849 0.896 -40.171 1.000 1.000 175.855 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 1004 16.739 731137788606471988 731118150099059498 13873 +1 1 0.011 0.011 -288.607 1.000 1.000 45.397 C43H76N2O2 [M + H]+ C43H77N2O2+ MESRTQJZLFQKSO InChI=1S/C43H76N2O2/c1-3-5-7-8-9-14-19-25-30-40-34-35-41(31-26-20-15-13-18-23-29-37-45-39-47)43(42(40)32-24-6-4-2)33-27-21-16-11-10-12-17-22-28-36-44-38-46/h27,33-35,40-43H,3-26,28-32,36-37H2,1-2H3 3-Decyl-6-(9-isocyanatononyl)-5-(11-isocyanatoundec-1-enyl)-4-pentylcyclohexene CCCCCCCCCCC1C=CC(C(C1CCCCC)C=CCCCCCCCCCN=C=O)CCCCCCCCCN=C=O 19.300 90907740 PUBCHEM:(90907740) 2 653.599 1004 16.741 731137788887490362 731118150174556974 13874 +1 1 0.404 0.520 -105.703 1.000 0.333 161.704 C30H46O [M + H]+ C30H47O+ BVYCAPFVTXXBQK InChI=1S/C30H46O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,20-23,25H,1,9-12,14,16-18H2,2-8H3 4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-one CC1C2C3CCC4C(C3(CCC2(CCC1=C)C)C)(CCC5C4(C=CC(=O)C5(C)C)C)C 9.000 162986244;162986245 COCONUT:(CNP0258779);TeroMol:(TKC062437);SUPERNATURAL:(SN0036964);PUBCHEM:(162986244 162986245);LOTUS:(Q110191192) 279969794 423.363 1005 16.743 731137839869256092 731118150250054450 13876 +1 1 0.497 0.497 -58.585 1.000 0.500 294.112 C30H48O2 [M + H]+ C30H49O2+ JYDNKGUBLIKNAM InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3 Betulone CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)CO 8.000 58984484;146609305;163697474;144722535;162884655;162884656;15038286;10411004;159340839;159340841;59844543;12137740;24852171 COCONUT:(CNP0150928);TeroMol:(TKC142315 TKC057412 TKC142316 TKC142314);CHEBI:(67824);SUPERNATURAL:(SN0178469);PUBCHEM:(58984484 146609305 163697474 144722535 162884655 162884656 15038286 10411004 159340839 159340841 59844543 12137740 24852171);LOTUS:(Q105136942 Q104399362 Q27136300);PUBMED:(null);KNAPSACK:(JYDNKGUBLIKNAM-UHFFFAOYSA-N) 279969906 441.373 1005 16.746 731137827085017362 731118150296191798 13878 +1 1 0.555 0.602 -129.019 1.000 1.000 152.383 C24H41NO [M + H]+ C24H42NO+ UFBCBSNKWKPSRJ InChI=1S/C24H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)25-23-6-4-2/h9-10,12-13,15-16,18-19H,3-8,11,14,17,20-23H2,1-2H3,(H,25,26) N-butyl arachidonoyl amine CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC 7.300 5283396 CHEBI:(187578);LIPIDMAPS:(LMFA08020011);PUBCHEM:(5283396);PUBMED:(null) 2147483746 360.326 1005 16.749 731137782503759532 731118150380077886 13880 +1 1 0.043 0.043 -320.225 1.000 1.000 47.958 C27H43NO3 [M + H]+ C27H44NO3+ CVTQWLHLIBABKY InChI=1S/C27H43NO3/c1-16-7-12-27(28(30)15-16)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,29-30H,6-15H2,1-4H3 5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-ene-1',16-diol CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)N(C1)O 5.400 163005827;163005828 COCONUT:(CNP0280127);SUPERNATURAL:(SN0056909);PUBCHEM:(163005827 163005828);LOTUS:(Q104970992) 271581186 430.332 1005 16.749 731137819979866261 731118150338134842 13879 +1 1 0.028 0.028 -793.958 1.000 1.000 62.613 C37H56N2O5 [M + H]+ C37H57N2O5+ XACNLXRABMJJEZ InChI=1S/C37H56N2O5/c1-23(30(40)18-27(24-8-6-7-9-24)34(2,3)14-16-39-17-15-38-22-39)25-11-13-37(44)28-19-31(41)29-20-32(42)33(43)21-35(29,4)26(28)10-12-36(25,37)5/h15,17,19,22-23,25-26,29-30,32-33,40,42-44H,6-14,16,18,20-21H2,1-5H3 1-[5-cyclopentylidene-3-hydroxy-8-(1H-imidazol-1-yl)-6,6-dimethyloctan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CC(=C5CCCC5)C(C)(C)CCN6C=CN=C6)O 4.500 162981899;162981900 COCONUT:(CNP0254148);SUPERNATURAL:(SN0424669);PUBCHEM:(162981899 162981900) 3145730 609.427 1005 16.750 731137789986398030 731118150417826626 13881 +1 1 0.082 0.082 -266.027 0.998 0.510 170.943 C23H41NOS [M + H]+ C23H42NOS+ SIJWUOMGOKWCIQ InChI=1S/C23H41NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)23-24-26-23/h6-7,9-10,23-24H,2-5,8,11-21H2,1H3 (13Z,16Z)-1-(thiaziridin-3-yl)docosa-13,16-dien-1-one CCCCCC=CCC=CCCCCCCCCCCCC(=O)C1NS1 8.900 126677493 PUBCHEM:(126677493) 2 380.299 1005 16.750 731137794977619934 731118150472352582 13882 +1 1 0.068 0.336 -174.922 1.000 1.000 172.709 C21H37NO [M + H]+ C21H38NO+ OHGRVMSWTGURHK InChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20(2)23-21/h8-11,20H,3-7,12-19H2,1-2H3 2-Oxazoline, 2-(8,10-heptadecadienyl)-5-methyl- CCCCCCC=CC=CCCCCCCCC1=NCC(O1)C 7.300 5385582;101156 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5385582 101156) 67108866 320.295 1005 16.753 731137832139153796 731118150606570318 13884 +1 1 0.012 0.012 -247.865 1.000 1.000 26.066 C42H74N2O2 [M + H]+ C42H75N2O2+ NONPJGQZSURWFZ InChI=1S/C42H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)41-37(43)35-36-38(44)42(41)40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,43-44H,3-34H2,1-2H3 1-(3,6-Diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one CCCCCCCCCCCCCCCCCC(=O)C1=C(C(=N)C=CC1=N)C(=O)CCCCCCCCCCCCCCCCC 16.800 23128667 PUBCHEM:(23128667) 2 639.583 1005 16.756 731137792939188148 731118150648513362 13886 +1 1 0.011 0.011 -282.733 1.000 1.000 52.313 C38H79N3O2 [M + H]+ C38H80N3O2+ ZRNOIFVSYYAPSS InChI=1S/C38H79N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-40-38(42)43/h39-41H,2-37H2,1H3,(H,42,43) (2-Heptatriacontylhydrazinyl)carbamic acid CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNC(=O)O 16.000 141446495 PUBCHEM:(141446495) 2 610.625 1006 16.759 731137811805167659 731118150690456406 13887 +1 1 0.463 0.463 -197.478 1.000 0.993 42.519 C40H56O8 [M + Na]+ C40H56NaO8+ OFFIVFDSFZLMSJ InChI=1S/C40H56O8/c1-25(2)21-37(9)29(41)13-15-31(43)38(10,22-26(3)4)33(45)17-19-35(47)40(12,24-28(7)8)36(48)20-18-34(46)39(11,23-27(5)6)32(44)16-14-30(37)42/h13-20,25-28H,21-24H2,1-12H3 2,7,12,17-Tetraisobutyl-2,7,12,17-tetramethyl-4,9,14,19-cycloicosatetraene-1,3,6,8,11,13,16,18-octone CC(C)CC1(C(=O)C=CC(=O)C(C(=O)C=CC(=O)C(C(=O)C=CC(=O)C(C(=O)C=CC1=O)(C)CC(C)C)(C)CC(C)C)(C)CC(C)C)C 8.200 4088690;6006932;45053187 PUBCHEM:(4088690 6006932 45053187) 2 687.387 1006 16.763 731137796546289657 731118150765953886 13889 +1 1 0.185 0.185 -177.666 1.000 1.000 128.284 C22H37NO [M + H]+ C22H38NO+ CBYQHFBHSMAGBU InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24) N-benzylpentadecanamide CCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1 7.800 102326455 COCONUT:(CNP0189896);SUPERNATURAL:(SN0041583);PUBCHEM:(102326455);LOTUS:(Q105102190) 271581186 332.295 1006 16.763 731137841064632781 731118150728205146 13888 +1 1 0.118 0.118 -414.691 1.000 1.000 168.633 C42H63NO8 [M + H]+ C42H64NO8+ TYMNWMCNMIHOHP InChI=1S/C42H63NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20-21,26,29,31,33-36,44,47H,1,8-19,22-24,43H2,2-7H3 17-(4-amino-3-methylbutyl)-9,27-dihydroxy-6,10,13,27-tetramethyl-14-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)-22-methylidene-28,29,30-trioxapentacyclo[22.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷]triaconta-10,13-dien-18-one CC1CC23CCC4(O2)C(CCC(O4)CC(=C)CCCC(=O)C5(CCC(=C(C5C=C(C(CC1O3)O)C)C)C6C=C(C(=O)O6)C)CCC(C)CN)(C)O 4.000 21774400;102593591;162879356;165362893;73836268 COCONUT:(CNP0144928);SUPERNATURAL:(SN0363503);PUBCHEM:(21774400 102593591 162879356 165362893 73836268);DSSTox:(DTXSID501022181);LOTUS:(Q105267422) 137710534658 710.463 1006 16.763 731137848253669929 731118150803702626 13890 +1 1 0.089 0.136 -281.748 1.000 1.000 26.538 C41H76O5 [M + H3N + H]+ C41H80NO5+ RYSCXMBYTIDCQV InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42H,3-13,15,18,20-38H2,1-2H3 Diglyceride CCCCCCCCC=CCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCCCCCC 15.400 53478207;134765680;162822506;76040685 PUBCHEMANNOTATIONBIO;COCONUT:(CNP0084656);HMDB:(HMDB0007391);CHEBI:(88957);SUPERNATURAL:(SN0338879);PUBCHEM:(53478207 134765680 162822506 76040685);PUBCHEMANNOTATIONDRUG 53477418 666.602 1006 16.763 731137795346718699 731118150845645670 13891 +1 1 0.150 0.150 -527.801 1.000 0.953 71.944 C42H61NO8 [M + H]+ C42H62NO8+ JIHYYQCGWLPPSG InChI=1S/C42H61NO8/c1-24-8-9-34(44)37-40(22-27(4)28(5)23-43-37)14-12-32(36-20-26(3)38(46)48-36)29(6)33(40)19-25(2)35(45)21-31-11-15-41(49-31)16-17-42(51-41)39(7,47)13-10-30(18-24)50-42/h19-20,27-28,30-31,33-36,44-45,47H,1,8-18,21-23H2,2-7H3 CC1CC23CCC(=C(C2C=C(C(CC4CCC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCC(C3=NCC1C)O)(C)O)O)C)C)C7C=C(C(=O)O7)C 4.000 101341527;163110069 COCONUT:(CNP0430317);SUPERNATURAL:(SN0166274);PUBCHEM:(101341527 163110069) 3145730 708.448 1006 16.764 731137815626178607 731118150883394410 13892 +1 1 0.094 0.094 -516.954 1.000 0.959 233.433 C40H59NO8 [M + H]+ C40H60NO8+ BRBGUWUGUQZTMQ InChI=1S/C40H59NO8/c1-23-12-14-31-25(3)33(42-35-39(31)29(23)16-18-37(5,44-35)46-48-39)20-27(22-41-28-10-8-7-9-11-28)21-34-26(4)32-15-13-24(2)30-17-19-38(6)45-36(43-34)40(30,32)49-47-38/h7-11,23-27,29-36,41H,12-22H2,1-6H3 N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propyl]aniline CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)CC(CC5C(C6CCC(C7C68C(O5)OC(CC7)(OO8)C)C)C)CNC9=CC=CC=C9)C 8.600 16099056;16121200 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16099056 16121200);PUBMED:(null) 16777282 682.432 1006 16.765 731137816540536903 731118150925337454 13893 +1 5 0.058 0.058 -910.932 0.025 0.058 8.705 C39H56N8O6 [M + H]+ C39H57N8O6+ HXKYRTVYYXURLN InChI=1S/C39H56N8O6/c1-24(2)30(40)21-42-31(17-27-12-14-29(48)15-13-27)36(49)46-34(25(3)4)22-43-32(19-28-20-41-23-44-28)38(51)47-16-8-11-35(47)37(50)45-33(39(52)53)18-26-9-6-5-7-10-26/h5-7,9-10,12-15,20,23-25,30-35,42-43,48H,8,11,16-19,21-22,40H2,1-4H3,(H,41,44)(H,45,50)(H,46,49)(H,52,53) Divalinal Angiotensin IV CC(C)C(CNC(CC1=CC=C(C=C1)O)C(=O)NC(CNC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)C(C)C)N 1.100 16219196 BloodExposome:(16219196);MESH:(16219196);PUBCHEM:(16219196);PUBMED 4194374 733.443 1006 16.766 731137820768395450 731118150967280498 13894 +1 1 0.072 0.072 -383.714 1.000 1.000 137.459 C36H53N3O [M + Na]+ C36H53N3NaO+ RCUAUWPBLXTBGM InChI=1S/C36H53N3O/c1-28(2)16-22-38(23-17-29(3)4)26-20-36(35(37)40,34-15-11-13-32-12-9-10-14-33(32)34)21-27-39(24-18-30(5)6)25-19-31(7)8/h9-19H,20-27H2,1-8H3,(H2,37,40) 1-Naphthaleneacetamide, alpha,alpha-bis(2-(bis(3-methyl-2-butenyl)amino)ethyl)- CC(=CCN(CCC(CCN(CC=C(C)C)CC=C(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)N)CC=C(C)C)C 8.600 3039548 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3039548);DSSTox:(DTXSID30198803) 137506062338 566.411 1006 16.766 731137930986317141 731118151009223542 13895 +1 1 0.351 0.351 -101.757 1.000 1.000 137.648 C21H39NO [M + H]+ C21H40NO+ UAHKJTAJNWDPOC InChI=1S/C21H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)22-20-4-2/h4,11-12H,2-3,5-10,13-20H2,1H3,(H,22,23) N-Allyloleic amide CCCCCCCCC=CCCCCCCCC(=O)NCC=C 7.700 5894025;10805746;277328 PUBCHEM:(5894025 10805746 277328);PUBMED:(null) 66 322.311 1006 16.768 731137812065214509 731118151051166586 13896 +1 1 0.392 0.392 -113.893 1.000 1.000 91.033 C27H49NO [M + H]+ C27H50NO+ MWARKCWKKXLLQN InChI=1S/C27H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27(29)28-25-24-26-21-19-20-22-26/h19-22,26H,2-18,23-25H2,1H3,(H,28,29) N-[2-(2,4-Cyclopentadienyl)ethyl]icosanamide CCCCCCCCCCCCCCCCCCCC(=O)NCCC1C=CC=C1 10.800 100981250 PUBCHEM:(100981250) 2 404.389 1006 16.769 731137824312582415 731118151097303934 13897 +1 1 0.022 0.022 -543.640 0.946 0.836 50.664 C34H43N3O9 [M + H]+ C34H44N3O9+ GDPWISSAARFOCU InChI=1S/C34H43N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-6,10-12,20-22,38-43H,1-3,7-9,13-19H2,(H,35,44)(H,36,45) 3-(3,4-dihydroxyphenyl)-N-[4-[3-(3,4-dihydroxyphenyl)propanoyl-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propyl]amino]butyl]propanamide C1=CC(=C(C=C1CCC(=O)NCCCCN(CCCNC(=O)CCC2=CC(=C(C=C2)O)O)C(=O)CCC3=CC(=C(C=C3)O)O)O)O 3.000 101723032 PUBCHEM:(101723032);LOTUS:(Q115948300) 268435458 638.305 1006 16.769 731137820751618221 731118151135052674 13898 +1 1 0.097 0.097 -341.044 1.000 1.000 63.907 C36H44O10 [M + Na]+ C36H44NaO10+ OJGIDFVKZKCNNP InChI=1S/C36H44O10/c1-8-20(2)31(39)43-25-19-21(3)36-28(38)26(34(5,6)46-36)27(44-32(40)23-15-11-9-12-16-23)30(35(36,7)29(25)42-22(4)37)45-33(41)24-17-13-10-14-18-24/h9-18,20-21,25-30,38H,8,19H2,1-7H3 5-(acetyloxy)-7-(benzoyloxy)-12-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate CCC(C)C(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)C 5.900 101032510;102157962;162975349 COCONUT:(CNP0247166);TeroMol:(TKC040350);SUPERNATURAL:(SN0266945);PUBCHEM:(101032510 102157962 162975349);LOTUS:(Q105193069) 279969794 659.285 1006 16.771 731137820621594787 731118151197967238 13899 +1 1 0.088 0.088 -287.304 1.000 1.000 19.412 C44H76N2O2 [M + H]+ C44H77N2O2+ HVXNRGFWLIAUQF InChI=1S/C44H76N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47)45-41-37-40(6-3)38-42(39-41)46-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,37-39H,4-5,7-36H2,1-2H3,(H,45,47)(H,46,48) N,N'-(5-Ethynyl-1,3-phenylene)bis(octadecaneamide) CCCCCCCCCCCCCCCCCC(=O)NC1=CC(=CC(=C1)C#C)NC(=O)CCCCCCCCCCCCCCCCC 17.300 101452978 PUBCHEM:(101452978) 2 665.598 1006 16.772 731137931393164645 731118151235715978 13900 +1 1 0.113 0.113 -326.012 1.000 0.975 59.988 C36H44O10 [M + H]+ C36H45O10+ OJGIDFVKZKCNNP InChI=1S/C36H44O10/c1-8-20(2)31(39)43-25-19-21(3)36-28(38)26(34(5,6)46-36)27(44-32(40)23-15-11-9-12-16-23)30(35(36,7)29(25)42-22(4)37)45-33(41)24-17-13-10-14-18-24/h9-18,20-21,25-30,38H,8,19H2,1-7H3 5-(acetyloxy)-7-(benzoyloxy)-12-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate CCC(C)C(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)C 5.900 101032510;102157962;162975349 COCONUT:(CNP0247166);TeroMol:(TKC040350);SUPERNATURAL:(SN0266945);PUBCHEM:(101032510 102157962 162975349);LOTUS:(Q105193069) 279969794 637.302 1006 16.773 731137822379008232 731118151298630542 13901 +1 1 0.086 0.086 -279.266 1.000 1.000 15.976 C42H78N2O2 [M + H]+ C42H79N2O2+ XGYGXUMNYXROTB InChI=1S/C42H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39-37-40(42(46)38-41(39)45)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,43,45H,3-36H2,1-2H3 3-Hydroxy-4-(octadecylamino)-6-octadecyliminocyclohexa-2,4-dien-1-one CCCCCCCCCCCCCCCCCCNC1=CC(=NCCCCCCCCCCCCCCCCCC)C(=O)C=C1O 17.200 139182133 PUBCHEM:(139182133) 2 643.614 1006 16.774 731137816855109714 731118151344767890 13902 +1 1 0.100 0.100 -115.625 1.000 1.000 139.644 C17H40N4 [M + Na]+ C17H40N4Na+ KODWPTBTGKPCMH InChI=1S/C17H40N4/c1-5-9-13-18-17(19-14-10-6-2,20-15-11-7-3)21-16-12-8-4/h18-21H,5-16H2,1-4H3 N,N',N",N"'-tetrabutylmethanetetramine CCCCNC(NCCCC)(NCCCC)NCCCC 3.700 87110927 PUBCHEM:(87110927) 2 323.314 1007 16.777 731137792339402657 731118151441236890 13904 +1 1 0.764 0.764 -59.975 1.000 1.000 175.504 C22H43NO [M + H]+ C22H44NO+ IGMVPEZUHXMHJR InChI=1S/C22H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3,(H,23,24) (E)-N-(2-methylpropyl)octadec-9-enamide CCCCCCCCC=CCCCCCCCC(=O)NCC(C)C 8.300 154492393;117978853;73897824 PUBCHEM:(154492393 117978853 73897824) 2 338.342 1007 16.777 731137827307315489 731118151395099542 13903 +1 1 0.325 0.325 -104.791 1.000 1.000 48.449 C36H72N2O2 [M + H]+ C36H73N2O2+ SZGPFAUSYCHCEX InChI=1S/C36H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)37-33-34-38-36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,37,39)(H,38,40) N,N'-Ethylenebisheptadecanamide CCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCC 14.600 22065407 PUBCHEM:(22065407) 2 565.567 1007 16.787 731137820948750542 731118151613203366 13907 +1 1 0.026 0.026 -687.353 1.000 1.000 114.550 C29H43NO3 [M + H]+ C29H44NO3+ ZKVHWSBWDRKUQM InChI=1S/C29H43NO3/c30-19-18-24-11-10-22(20-24)6-3-1-2-4-8-26-21-23(7-5-9-29(32)33)12-17-28(26)25-13-15-27(31)16-14-25/h7,13-16,20,22,26,28,31H,1-6,8-12,17-19,21,30H2,(H,32,33) 4-(3-{6-[3-(2-azaniumylethyl)cyclopent-2-en-1-yl]hexyl}-4-(4-hydroxyphenyl)cyclohexylidene)butanoate C1CC(=CC1CCCCCCC2CC(=CCCC(=O)O)CCC2C3=CC=C(C=C3)O)CCN 4.100 162802165;162802166;162802167 COCONUT:(CNP0025420);SUPERNATURAL:(SN0473132);PUBCHEM:(162802165 162802166 162802167) 3145730 454.332 1007 16.788 731137843375694302 731118151663535018 13908 +1 1 0.048 0.076 -67.716 1.000 1.000 124.305 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 1007 16.788 731137843434414569 731118151705478062 13909 +1 1 0.009 0.009 -225.428 1.000 1.000 105.192 C29H41NO [M + H]+ C29H42NO+ PBHUWQRWLHYRTN InChI=1S/C29H41NO/c1-2-3-5-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-17-20-29(23-31,21-18-28)19-6-4-7-22-30/h4,7,9-12,23,26-28H,2-3,5-6,8,13-21H2,1H3 5-[1-Formyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pent-2-enenitrile CCCCCC1=CC=C(C=C1)C2CCC(CC2)C3CCC(CC3)(CCC=CC#N)C=O 8.500 88355448 PUBCHEM:(88355448) 2 420.326 1007 16.790 731137823771517179 731118151789364150 13911 +1 1 0.700 0.700 -91.122 1.000 1.000 209.483 C23H43NO [M + H]+ C23H44NO+ MXRZJYMPTOMQEY InChI=1S/C23H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13H,3-8,11,14-22H2,1-2H3,(H,24,25) N-pentyloctadeca-9,12-dienamide CCCCCC=CCC=CCCCCCCCC(=O)NCCCCC 8.100 139961931;123757444;88542768 PUBCHEM:(139961931 123757444 88542768) 2 350.342 1007 16.790 731137822689386739 731118151831307194 13912 +1 1 0.104 0.104 -539.207 1.000 0.933 198.873 C39H55NO8 [M + H]+ C39H56NO8+ YTJXYJXGIDJPMY InChI=1S/C39H55NO8/c1-22-30-24-10-15-39(45)33(30)48-31(22)32(42)36(4,43)37(12-6-8-28(24)40-39)16-17-38(44)26-21-29(41)27-20-23(47-19-7-18-46-5)9-13-34(27,2)25(26)11-14-35(37,38)3/h10,15,21-25,27-28,30-33,40,42-45H,7-9,11,13-14,16-20H2,1-5H3 3a,5',12',13'-tetrahydroxy-7-(3-methoxypropoxy)-9a,11a,12',17'-tetramethyl-2,3,3a,5,5a,6,7,8,9,9a,9b,10,11,11a-tetradecahydro-15'-oxa-6'-azaspiro[cyclopenta[a]phenanthrene-1,11'-tetracyclo[12.2.1.0²,⁷.0⁵,¹⁶]heptadecan]-3'-en-9'-yn-5-one CC1C2C3C=CC4(C2OC1C(C(C5(CCC6(C5(CCC7C6=CC(=O)C8C7(CCC(C8)OCCCOC)C)C)O)C#CCC3N4)(C)O)O)O 1.800 163102264;163102265 COCONUT:(CNP0422755);SUPERNATURAL:(SN0459716);PUBCHEM:(163102264 163102265) 3145730 666.402 1008 16.796 731137815785562170 731118151873250238 13913 +1 1 0.003 0.003 -372.166 0.999 0.082 38.343 C38H56N2O4 [M + H]+ C38H57N2O4+ VGNPCDFGDZYZQV InChI=1S/C38H56N2O4/c1-5-9-13-17-29-41-33-23-21-24-34(42-30-18-14-10-6-2)37(33)39-27-28-40-38-35(43-31-19-15-11-7-3)25-22-26-36(38)44-32-20-16-12-8-4/h5-8,21-26,39-40H,1-4,9-20,27-32H2 N,N'-Bis[2,6-bis(5-hexenyloxy)phenyl]ethylenediamine C=CCCCCOC1=C(C(=CC=C1)OCCCCC=C)NCCNC2=C(C=CC=C2OCCCCC=C)OCCCCC=C 10.700 16066995 PUBCHEM:(16066995) 2 605.432 1008 16.798 731137828418806063 731118151915193282 13914 +1 1 0.625 0.625 -87.008 1.000 1.000 120.627 C25H41NO [M + H]+ C25H42NO+ KSLBVHPSPDQUBH InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(27)26-23-22-24-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-23H2,1H3,(H,26,27) N-(2-cyclopropylethyl)icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1CC1 7.500 2013 PUBCHEM:(2013) 2 372.326 1008 16.802 731137831606477180 731118151952942022 13915 +1 1 0.451 0.451 -120.245 1.000 1.000 102.618 C20H37NO [M + H]+ C20H38NO+ DVBUHWFEXOSULX InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22) N-(2-methylpropyl)hexadeca-2,4-dienamide CCCCCCCCCCCC=CC=CC(=O)NCC(C)C 7.600 6442402;179654 COCONUT:(CNP0363255);SUPERNATURAL:(SN0076264);PUBCHEM:(6442402 179654);LOTUS:(Q104989828 Q104989831) 271581186 308.295 1008 16.802 731137822894907638 731118151994885066 13916 +1 1 0.653 0.653 -249.951 1.000 1.000 130.664 C28H43NO3 [M + H]+ C28H44NO3+ CYGBGFOMNYTSCV InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,20-21,24,30-31H,2-5,8,11,14-19,22-23H2,1H3,(H,29,32) Dihomo-Gamma-Linolenoyl Dopamine CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 8.000 16759349 CHEBI:(187455);LIPIDMAPS:(LMFA08020272);PUBCHEM:(16759349);PUBMED:(null) 2147483746 442.332 1008 16.804 731137829073117506 731118152036828110 13917 +1 1 0.040 0.040 -572.318 1.000 1.000 71.971 C34H45NO3 [M + H]+ C34H46NO3+ PIGOZIWDRXVYIB InChI=1S/C34H45NO3/c1-3-5-7-9-17-37-31-23-28-22-29(34(36)30(28)24-32(31)38-18-10-8-6-4-2)21-25-19-26-13-11-15-35-16-12-14-27(20-25)33(26)35/h19-21,23-24H,3-18,22H2,1-2H3 5,6-Bis(hexyloxy)-2,3-dihydro-2-((2,3,6,7-tetrahydro-1H,5H-benzo(ij)quinolizin-9-yl)methylene)-1H-inden-1-one CCCCCCOC1=C(C=C2C(=C1)CC(=CC3=CC4=C5C(=C3)CCCN5CCC4)C2=O)OCCCCCC 9.300 44147320;57353671 NORMAN:(NS00061334);PUBCHEM:(44147320 57353671);DSSTox:(DTXSID401108976) 137439215618 516.348 1008 16.805 731137925072348453 731118152074576850 13918 +1 1 0.348 0.348 -48.902 1.000 1.000 244.601 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 1009 16.809 731137847100236318 731118153081209814 13919 +1 1 0.002 0.002 -347.887 1.000 0.997 48.801 C24H47N5O2 [M + H]+ C24H48N5O2+ XXAQKFPHZGOEMA InChI=1S/C24H47N5O2/c1-4-7-8-9-10-11-12-13-14-27-21-22-29(24(27)31)20-17-25-15-18-28(19-16-25)23(30)26(5-2)6-3/h4-22H2,1-3H3 4-[2-(3-decyl-2-oxoimidazolidin-1-yl)ethyl]-N,N-diethylpiperazine-1-carboxamide CCCCCCCCCCN1CCN(C1=O)CCN2CCN(CC2)C(=O)N(CC)CC 4.100 154274578 PUBCHEM:(154274578) 2 438.379 1009 16.810 731137827265372444 731118153118958554 13920 +1 1 -Infinity -Infinity -466.808 1.000 1.000 231.458 C27H53N9O5 [M + H]+ C27H54N9O5+ APYIFNRNYTUMBR InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33) 1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]-N-[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N -0.552 126808 MESH:(126808);PUBCHEM:(126808);DSSTox:(DTXSID20932192);PUBMED:(null) 137438953542 584.422 1009 16.810 731137868499575558 731118153177678814 13921 +1 1 0.031 0.031 -603.115 1.000 1.000 78.295 C33H43NO3 [M + H]+ C33H44NO3+ LVFFTYVYAXMGPJ InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3 11'-amino-11'-(2-hydroxyethyl)-9',9'-dimethyl-8'-oxaspiro[cyclopentane-1,4'-hexacyclo[13.6.2.2⁷,¹⁰.1²,⁶.0⁷,¹².0¹⁶,²¹]hexacosane]-16',18',20',22'-tetraen-13'-yn-18'-ol CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C 6.100 162973229;162973230 COCONUT:(CNP0244876);SUPERNATURAL:(SN0216333);PUBCHEM:(162973229 162973230) 3145730 502.332 1009 16.813 731137836597698952 731118153240593378 13922 +1 1 0.010 0.010 -282.619 1.000 1.000 69.472 C38H79N3O2 [M + H]+ C38H80N3O2+ ZRNOIFVSYYAPSS InChI=1S/C38H79N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-40-38(42)43/h39-41H,2-37H2,1H3,(H,42,43) (2-Heptatriacontylhydrazinyl)carbamic acid CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNC(=O)O 16.000 141446495 PUBCHEM:(141446495) 2 610.625 1009 16.814 731137836853551507 731118153295119334 13923 +1 1 0.556 0.657 -74.986 1.000 1.000 184.197 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 1009 16.819 731137841064632778 731118153362228202 13924 +1 1 0.027 0.027 -471.058 1.000 1.000 122.172 C33H45NO3 [M + H]+ C33H46NO3+ BHOYQNMXDNWFSL InChI=1S/C33H45NO3/c1-30(2)29-24-8-10-25(20-35)33(29,34)28-7-5-6-22-16-27(36)11-9-23(22)14-21-15-26(32(28,18-24)37-30)19-31(17-21)12-3-4-13-31/h9,11,16,21,24-26,28-29,35-36H,3-4,6,8,10,12-15,17-20,34H2,1-2H3 18'-amino-19'-(hydroxymethyl)-24',24'-dimethyl-25'-oxaspiro[cyclopentane-1,4'-hexacyclo[20.3.1.1²,⁶.0¹,¹⁷.0⁸,¹³.0¹⁸,²³]heptacosane]-8',10',12'-trien-15'-yn-11'-ol CC1(C2C3CCC(C2(C4C#CCC5=C(CC6CC(C4(C3)O1)CC7(C6)CCCC7)C=CC(=C5)O)N)CO)C 6.500 163099086;163099087;163099088 COCONUT:(CNP0420052);SUPERNATURAL:(SN0025707);PUBCHEM:(163099086 163099087 163099088) 3145730 504.348 1009 16.819 731137846504645138 731118153404171246 13925 +1 1 0.013 0.013 -294.101 1.000 0.999 41.241 C46H82N2O2 [M + H]+ C46H83N2O2+ JOTXKXYZCCEKIN InChI=1S/C46H82N2O2/c1-5-9-13-17-21-23-27-31-35-39(33-29-25-19-15-11-7-3)37-41-43-44(46(50)47-41)42(48-45(43)49)38-40(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-40H,5-38H2,1-4H3 1,4-Bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione CCCCCCCCCCC(CCCCCCCC)CC1=NC(=O)C2=C1C(=O)N=C2CC(CCCCCCCC)CCCCCCCCCC 19.500 155773922 PUBCHEM:(155773922) 2 695.645 1009 16.824 731137837285564821 731118153601303550 13930 +1 1 0.222 0.222 -90.972 1.000 1.000 49.630 C9H15NO6 [M + H]+ C9H16NO6+ IWTIBPIVCKUAHK InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16) 3-[Bis(2-carboxylatoethyl)amino]propanoate C(CN(CCC(=O)O)CCC(=O)O)C(=O)O -3.500 149151926;98537 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(98537);PUBCHEM:(149151926 98537);DSSTox:(DTXSID70231248);PUBMED:(null) 137510256706 234.097 1010 16.828 731137844193583596 731118153639052290 13931 +1 1 0.145 0.145 -176.989 0.976 0.931 50.343 C25H44N4O2 [M + Na]+ C25H44N4NaO2+ IDUQXEDSYINSFD InChI=1S/C25H44N4O2/c30-24(26-16-5-1-2-6-17-26)28(20-14-22-10-9-11-22)29(21-15-23-12-13-23)25(31)27-18-7-3-4-8-19-27/h22-23H,1-21H2 N'-(azepane-1-carbonyl)-N-(2-cyclobutylethyl)-N'-(2-cyclopropylethyl)azepane-1-carbohydrazide C1CCCN(CC1)C(=O)N(CCC2CCC2)N(CCC3CC3)C(=O)N4CCCCCC4 5.300 53911069 PUBCHEM:(53911069) 2 455.335 1010 16.830 731137848681488949 731118153676801030 13932 +1 1 0.006 0.006 -396.165 1.000 0.995 44.078 C45H78N2O2 [M + H]+ C45H79N2O2+ IZHJYIMFJVDHBX InChI=1S/C45H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-44(48)38-46-42-33-29-40(30-34-42)37-41-31-35-43(36-32-41)47-39-45(49)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-36,44-49H,3-28,37-39H2,1-2H3 1-[4-[[4-(2-Hydroxyhexadecylamino)phenyl]methyl]anilino]hexadecan-2-ol CCCCCCCCCCCCCCC(CNC1=CC=C(C=C1)CC2=CC=C(C=C2)NCC(CCCCCCCCCCCCCC)O)O 17.000 139758013 PUBCHEM:(139758013) 2 679.614 1010 16.832 731137829463187789 731118153718744074 13933 +1 1 0.115 0.303 -169.953 1.000 1.000 189.638 C21H37NO [M + H]+ C21H38NO+ BFGAOVWMEHPBAM InChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20(2)23-21/h7-8,10-11,20H,3-6,9,12-19H2,1-2H3 2-(8,11-Heptadecadienyl)-5-methyl-2-oxazoline CCCCCC=CCC=CCCCCCCCC1=NCC(O1)C 7.000 5385583;101157 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(5385583 101157) 67108866 320.295 1010 16.838 731137932374631784 731118153848767510 13936 +1 1 0.254 0.254 -118.129 1.000 1.000 137.506 C23H41NO [M + H]+ C23H42NO+ UERAZPOYTMCFJX InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h9-10,17,20H,2-8,11-16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,9-dien-1-one CCCCCCCCC=CCCCCCC=CC(=O)N1CCCCC1 7.900 162860805 COCONUT:(CNP0123834);SUPERNATURAL:(SN0368410);PUBCHEM:(162860805);LOTUS:(Q105271080 Q105271078) 271581186 348.326 1010 16.841 731137820407685277 731118154024928290 13940 +1 1 0.018 0.018 -434.174 1.000 1.000 41.660 C45H80N2O2 [M + H]+ C45H81N2O2+ JZQUBNNRJOIFLO InChI=1S/C45H80N2O2/c1-3-5-7-9-12-18-27-35-43(37-29-20-14-11-16-22-31-39-46)44(36-28-19-13-10-8-6-4-2)38-30-21-15-17-23-32-40-47-45(48)49-41-42-33-25-24-26-34-42/h24-26,33-34,43-44H,3-23,27-32,35-38,40-41H2,1-2H3,(H,47,48) benzyl N-[10-(8-cyanooctyl)-9-nonylnonadecyl]carbamate CCCCCCCCCC(CCCCCCCCC#N)C(CCCCCCCCC)CCCCCCCCNC(=O)OCC1=CC=CC=C1 18.400 67990981 PUBCHEM:(67990981) 2 681.630 1011 16.842 731137823125594360 731118154066871334 13941 +1 1 0.013 0.013 -353.823 1.000 0.823 30.937 C46H80N2O2 [M + H]+ C46H81N2O2+ WUAIVORAKJWGGH InChI=1S/C46H80N2O2/c1-5-9-13-17-21-25-37-47(35-23-19-15-11-7-3)41-49-39-43-27-31-45(32-28-43)46-33-29-44(30-34-46)40-50-42-48(36-24-20-16-12-8-4)38-26-22-18-14-10-6-2/h27-34H,5-26,35-42H2,1-4H3 N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine CCCCCCCCN(CCCCCCC)COCC1=CC=C(C=C1)C2=CC=C(C=C2)COCN(CCCCCCC)CCCCCCCC 15.700 139955102 PUBCHEM:(139955102) 2 693.630 1011 16.843 731137827433144612 731118154104620074 13942 +1 1 0.018 0.018 -274.172 0.999 0.752 31.620 C50H80N2O4 [M + H]+ C50H81N2O4+ RSLMNLCPNPXAKF InChI=1S/C50H80N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-39-47(53)51(49(43)55)41-45-37-33-34-38-46(45)42-52-48(54)40-44(50(52)56)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-40H,3-32,35-36,41-42H2,1-2H3 3-Heptadecyl-1-[[2-[(3-heptadecyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione CCCCCCCCCCCCCCCCCC1=CC(=O)N(C1=O)CC2=CC=CC=C2CN3C(=O)C=C(C3=O)CCCCCCCCCCCCCCCCC 17.900 56983884 PUBCHEM:(56983884) 2 773.620 1011 16.843 731137821649199320 731118154146563118 13943 +1 1 0.809 0.830 -54.279 1.000 0.500 163.963 C20H20O5 [M + H]+ C20H21O5+ VJRFPARLIPMNRA InChI=1S/C20H20O5/c1-3-17-19(24-11-22-17)7-13(1)5-15-9-21-10-16(15)6-14-2-4-18-20(8-14)25-12-23-18/h1-4,7-8,15-16H,5-6,9-12H2 Dehydroxycubebin C1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 3.900 102531251;14183775;14183776;101904706;11244709 COCONUT:(CNP0263456);SUPERNATURAL:(SN0392111);PUBCHEM:(102531251 14183775 14183776 101904706 11244709);LOTUS:(Q105287471 Q104398840);PUBMED:(null);KNAPSACK:(VJRFPARLIPMNRA-UHFFFAOYSA-N) 271581266 341.139 1011 16.846 731137831098966377 731118154226254898 13944 +1 1 0.025 0.025 -329.280 1.000 0.997 242.940 C37H59NO7 [M + Na]+ C37H59NNaO7+ XABTYBSTLOKOCD InChI=1S/C37H59NO7/c1-20-18-23(30(33(5,6)42)43-21(2)39)44-28-27(20)34(7)16-17-37-19-36(37)15-14-26(45-31(41)38-22-10-9-11-22)32(3,4)24(36)12-13-25(37)35(34,8)29(28)40/h20,22-30,40,42H,9-19H2,1-8H3,(H,38,41) [(1S)-1-[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-18-(cyclobutylcarbamoyloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate CC1CC(OC2C1C3(CCC45CC46CCC(C(C6CCC5C3(C2O)C)(C)C)OC(=O)NC7CCC7)C)C(C(C)(C)O)OC(=O)C 6.900 77435729;90667859;123699190;68246887;123382246 PUBCHEM:(77435729 90667859 123699190 68246887 123382246) 2 652.422 1011 16.848 731137840297075125 731118154373055550 13948 +1 1 0.121 0.188 -29.178 1.000 0.021 197.476 C40H54O2 [M + H]+ C40H55O2+ HNYJHQMUSVNWPV InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3 Diatoxanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C 10.700 162943841;162943842;6440986;11124618;78410114;12312961;90471431 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC177134 TKC177133 TKC177135 TKC071178 TKC046697);LIPIDMAPS:(LMPR01070054);SUPERNATURAL:(SN0130759);MESH:(6440986);PUBCHEM:(162943841 162943842 6440986 11124618 78410114 12312961 90471431);COCONUT:(CNP0214183);METACYC:(CPD-20693);CHEBI:(181837);KEGG:(C19920);DSSTox:(DTXSID001015589);LOTUS:(Q105031124 Q5272140);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(HNYJHQMUSVNWPV-UHFFFAOYSA-N) 139916740982 567.420 1011 16.848 731137863520936639 731118154326918202 13947 +1 1 0.942 0.942 -31.995 1.000 1.000 175.673 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 1011 16.848 731137865290932976 731118154427581506 13949 +1 1 0.086 0.086 -539.611 1.000 0.864 28.794 C39H58N2O5 [M + H]+ C39H59N2O5+ JNHYHLHMBTYIMN InChI=1S/C39H58N2O5/c1-25(42)21-31-29(38(31,3)4)17-19-40-33(23-27-13-9-7-10-14-27)35(44)36(45)34(24-28-15-11-8-12-16-28)41(37(40)46)20-18-30-32(22-26(2)43)39(30,5)6/h7-16,25-26,29-36,42-45H,17-24H2,1-6H3 CC(CC1C(C1(C)C)CCN2C(C(C(C(N(C2=O)CCC3C(C3(C)C)CC(C)O)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5)O 6.200 5327279 PUBCHEMANNOTATIONBIO;PUBCHEM:(5327279) 16777218 635.443 1011 16.849 731137850510205511 731118154473718854 13950 +1 1 0.245 0.245 -205.196 0.999 0.333 156.467 C20H18O4 [M + H]+ C20H19O4+ FVOBJRAIAZNIPF InChI=1S/C20H18O4/c1-11-5-14-7-18-19(24-10-23-18)8-15(14)20(12(11)2)13-3-4-16-17(6-13)22-9-21-16/h3-4,6-8,11H,5,9-10H2,1-2H3 5-{6,7-dimethyl-2H,7H,8H-naphtho[2,3-d][1,3]dioxol-5-yl}-2H-1,3-benzodioxole CC1CC2=CC3=C(C=C2C(=C1C)C4=CC5=C(C=C4)OCO5)OCO3 4.100 14655049;162959579 COCONUT:(CNP0230625);SUPERNATURAL:(SN0096658);PUBCHEM:(14655049 162959579);LOTUS:(Q105002608) 271581186 323.128 1011 16.849 731137844667539962 731118154511467594 13951 +1 1 0.026 0.026 -702.402 1.000 1.000 134.559 C29H43NO3 [M + H]+ C29H44NO3+ ZKVHWSBWDRKUQM InChI=1S/C29H43NO3/c30-19-18-24-11-10-22(20-24)6-3-1-2-4-8-26-21-23(7-5-9-29(32)33)12-17-28(26)25-13-15-27(31)16-14-25/h7,13-16,20,22,26,28,31H,1-6,8-12,17-19,21,30H2,(H,32,33) 4-(3-{6-[3-(2-azaniumylethyl)cyclopent-2-en-1-yl]hexyl}-4-(4-hydroxyphenyl)cyclohexylidene)butanoate C1CC(=CC1CCCCCCC2CC(=CCCC(=O)O)CCC2C3=CC=C(C=C3)O)CCN 4.100 162802165;162802166;162802167 COCONUT:(CNP0025420);SUPERNATURAL:(SN0473132);PUBCHEM:(162802165 162802166 162802167) 3145730 454.332 1011 16.849 731137863801955026 731118154565993550 13952 +1 1 0.033 0.033 -690.406 1.000 1.000 131.770 C41H61NO7 [M + H]+ C41H62NO7+ VRPPGJGVQHBADM InChI=1S/C41H61NO7/c1-3-4-6-14-35(44)25-22-33-20-18-31-11-9-10-12-32(31)19-21-34(13-7-5-8-15-39(47)48)40(38(33)26-37(46)28-43)42-29-41(2,49)27-30-16-23-36(45)24-17-30/h9-12,16-17,22-25,34-35,37,40,42-46,49H,3-8,13-15,18-21,26-29H2,1-2H3,(H,47,48) 6-[9-(2,3-dihydroxypropyl)-8-{[2-hydroxy-3-(4-hydroxyphenyl)-2-methylpropyl]amino}-10-(3-hydroxyoct-1-en-1-yl)-5,6,7,8,11,12-hexahydrobenzo[10]annulen-7-yl]hexanoic acid CCCCCC(C=CC1=C(C(C(CCC2=CC=CC=C2CC1)CCCCCC(=O)O)NCC(C)(CC3=CC=C(C=C3)O)O)CC(CO)O)O 3.700 162833366;162833367;162833368 COCONUT:(CNP0095403);SUPERNATURAL:(SN0398241);PUBCHEM:(162833366 162833367 162833368) 3145730 680.453 1011 16.850 731137924627752216 731118154603742290 13953 +1 1 0.034 0.034 -427.761 1.000 1.000 57.133 C38H70N2O2 [M + H]+ C38H71N2O2+ AMUBKBXGFDIMDJ InChI=1S/C38H70N2O2/c1-3-5-7-14-21-27-37-35(25-19-6-4-2)29-30-36(26-20-15-10-8-12-17-23-31-39-33-41)38(37)28-22-16-11-9-13-18-24-32-40-34-42/h35-38H,3-32H2,1-2H3 (1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane CCCCCCCC1C(CCC(C1CCCCCCCCCN=C=O)CCCCCCCCCN=C=O)CCCCC 18.100 129379462;129416186;98048681;98048683;98048684;98048685;98115592;109248 NORMAN:(NS00060013);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(129379462 129416186 98048681 98048683 98048684 98048685 98115592 109248);DSSTox:(DTXSID90867543) 137506324482 587.549 1011 16.854 731137849256108613 731118154654073942 13954 +1 1 0.641 0.641 -285.883 1.000 1.000 20.051 C44H78N2O2 [M + H]+ C44H79N2O2+ GQRHYMAIYYTLJW InChI=1S/C44H78N2O2/c1-4-6-13-19-33-25-36(33)28-37-26-34(37)21-15-9-8-10-17-23-41(47)45-30-32(3)31-46-42(48)24-18-12-11-16-22-39-43-40(44(39)43)29-38-27-35(38)20-14-7-5-2/h32-40,43-44H,4-31H2,1-3H3,(H,45,47)(H,46,48) N-[2-methyl-3-[7-[4-[(2-pentylcyclopropyl)methyl]-2-bicyclo[1.1.0]butanyl]heptanoylamino]propyl]-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanamide CCCCCC1CC1CC2CC2CCCCCCCC(=O)NCC(C)CNC(=O)CCCCCCC3C4C3C4CC5CC5CCCCC 14.700 146331987 PUBCHEM:(146331987) 2 667.614 1011 16.855 731137837478502809 731118154696016986 13955 +1 1 0.133 0.133 -154.686 1.000 1.000 90.333 C24H39NO [M + H]+ C24H40NO+ BJIYZQOXKZDTHC InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h14-23H,2-13H2,1H3,(H2,25,26) (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenamide CCCCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)N 8.900 155045422 PUBCHEM:(155045422) 2 358.311 1012 16.866 731137925575664947 731118154737960030 13956 +1 1 0.044 0.044 -627.762 0.991 0.188 95.231 C36H55NO7 [M + Na]+ C36H55NNaO7+ HCFFACVHPATNSM InChI=1S/C36H55NO7/c1-7-37-19-22(24(38)15-20(2)32(43)44)21(3)23-16-29(42)34(6)30-25(39)17-27-33(4,5)28(41)11-14-35(27)12-9-8-10-13-36(23,34)18-26(40)31(30)35/h15,21-25,27,29,37-39,42H,7-14,16-19H2,1-6H3,(H,43,44) 6-{4,7-dihydroxy-5,10,10-trimethyl-11,21-dioxopentacyclo[12.5.3.0¹,⁵.0⁶,²².0⁹,¹⁴]docos-6(22)-en-2-yl}-5-[(ethylamino)methyl]-4-hydroxy-2-methylhept-2-enoic acid CCNCC(C(C)C1CC(C2(C13CCCCCC45CCC(=O)C(C4CC(C2=C5C(=O)C3)O)(C)C)C)O)C(C=C(C)C(=O)O)O 1.400 162992754;162992755 COCONUT:(CNP0265799);TeroMol:(TKC184836);PUBCHEM:(162992754 162992755) 10485762 636.390 1012 16.872 731137982014220135 731118154775708770 13957 +1 4 0.033 0.033 -491.950 0.019 0.715 75.280 C47H67NO2 [M + H]+ C47H68NO2+ VQNUJWPVRUHAQQ InChI=1S/C47H67NO2/c48-33-28-42-40(34-39(25-24-38-19-8-2-9-20-38)21-10-3-7-18-37-16-5-1-6-17-37)26-27-44(43(42)35-45(49)50)47(41-22-11-4-12-23-41)32-15-31-46(36-47)29-13-14-30-46/h2-4,8-12,19-20,22-23,26-27,37,39-40,42-44H,1,5-7,13-18,21,24-25,28-36,48H2,(H,49,50) 2-[6-(2-azaniumylethyl)-5-[7-cyclohexyl-2-(2-phenylethyl)hept-4-en-1-yl]-2-{7-phenylspiro[4.5]decan-7-yl}cyclohex-3-en-1-yl]acetate C1CCC(CC1)CCC=CCC(CCC2=CC=CC=C2)CC3C=CC(C(C3CCN)CC(=O)O)C4(CCCC5(C4)CCCC5)C6=CC=CC=C6 11.700 162820969;162820970;162820971 COCONUT:(CNP0080957);SUPERNATURAL:(SN0397377);PUBCHEM:(162820969 162820970 162820971) 3145730 678.521 1012 16.873 731137854440268410 731118154897343598 13960 +1 1 -Infinity -Infinity -369.579 1.000 1.000 91.106 C32H64N4O6S [M + H]+ C32H65N4O6S+ ABLSDOFUGPCKQA InChI=1S/C32H64N4O6S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-32(39)42-28-31(34-29(2)37)27-35(30(3)38)43(40,41)26-23-25-36(4,5)6/h31H,7-28H2,1-6H3,(H-,33,34,37,39)/p+1 3-[[2-Acetamido-3-(octadecylcarbamoyloxy)propyl]-acetylsulfamoyl]propyl-trimethylazanium CCCCCCCCCCCCCCCCCCNC(=O)OCC(CN(C(=O)C)S(=O)(=O)CCC[N+](C)(C)C)NC(=O)C 7.600 14834897 PUBCHEM:(14834897) 2 633.463 1012 16.873 731137945846736365 731118154855400554 13959 +1 2 0.721 0.721 -81.925 0.010 0.333 165.717 C29H48O3 [M - H2O + H]+ C29H47O2+ PLMNVVZQVNZDDC InChI=1S/C29H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-29(7)18-16-25-26(19-30)27(31)23(5)24(6)28(25)32-29/h19-22,31H,8-18H2,1-7H3 6-Hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5-carbaldehyde CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C=O)C 10.300 11080763;11732982 TeroMol:(TKC095733);PUBCHEM:(11080763 11732982) 8388610 427.358 1012 16.874 731137853953729132 731118154956063858 13961 +1 1 0.743 0.743 -90.802 1.000 0.500 179.268 C29H48O3 [M + H]+ C29H49O3+ PLMNVVZQVNZDDC InChI=1S/C29H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-29(7)18-16-25-26(19-30)27(31)23(5)24(6)28(25)32-29/h19-22,31H,8-18H2,1-7H3 6-Hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5-carbaldehyde CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C=O)C 10.300 11080763;11732982 TeroMol:(TKC095733);PUBCHEM:(11080763 11732982) 8388610 445.368 1012 16.875 731137858554880669 731118155023172726 13962 +1 1 0.293 0.293 -114.913 1.000 1.000 49.393 C36H72N2O2 [M + H]+ C36H73N2O2+ SZGPFAUSYCHCEX InChI=1S/C36H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)37-33-34-38-36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,37,39)(H,38,40) N,N'-Ethylenebisheptadecanamide CCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCC 14.600 22065407 PUBCHEM:(22065407) 2 565.567 1013 16.877 731137827680608556 731118155086087290 13963 +1 1 0.441 0.441 -131.832 1.000 1.000 190.635 C28H46O3 [M + H]+ C28H47O3+ BJJRQELAOBGZAP InChI=1S/C28H46O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-28(6)17-15-24-18-26(30)23(5)25(19-29)27(24)31-28/h18-22,30H,7-17H2,1-6H3 6-Hydroxy-2,7-dimethyl-2-(4,8,12-trimethyltridecyl)chroman-8-carbaldehyde CC1=C(C=C2CCC(OC2=C1C=O)(C)CCCC(C)CCCC(C)CCCC(C)C)O 9.400 87217200 BloodExposome:(87217200);PUBCHEM:(87217200);PUBMED:(null) 4194370 431.353 1013 16.879 731137840490013121 731118155161584766 13964 +1 1 0.448 0.481 -125.465 1.000 1.000 177.491 C24H41NO [M + H]+ C24H42NO+ UFBCBSNKWKPSRJ InChI=1S/C24H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)25-23-6-4-2/h9-10,12-13,15-16,18-19H,3-8,11,14,17,20-23H2,1-2H3,(H,25,26) N-butyl arachidonoyl amine CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC 7.300 5283396 CHEBI:(187578);LIPIDMAPS:(LMFA08020011);PUBCHEM:(5283396);PUBMED:(null) 2147483746 360.326 1013 16.879 731137842335506902 731118155216110722 13965 +1 1 0.697 0.697 -74.734 1.000 1.000 154.716 C22H43NO [M + H]+ C22H44NO+ IGMVPEZUHXMHJR InChI=1S/C22H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3,(H,23,24) (E)-N-(2-methylpropyl)octadec-9-enamide CCCCCCCCC=CCCCCCCCC(=O)NCC(C)C 8.300 154492393;117978853;73897824 PUBCHEM:(154492393 117978853 73897824) 2 338.342 1013 16.884 731137842603942364 731118155253859462 13966 +1 1 0.052 0.110 -65.383 1.000 1.000 125.385 C15H26O [M - H2O + H]+ C15H25+ LETOKPTXBHLULR InChI=1S/C15H26O/c1-13(2)8-7-11-14(3)9-5-6-10-15(4)12-16/h8-10,16H,5-7,11-12H2,1-4H3 2,7,11-Trimethyldodeca-2,6,10-trien-1-ol CC(=CCCC(=CCCC=C(C)CO)C)C 4.800 54029794;11470104 SUPERNATURAL:(SN0203487);PUBCHEM:(54029794 11470104) 1048578 205.195 1013 16.884 731137848786346560 731118155295802506 13967 +1 1 0.470 0.470 -58.912 1.000 1.000 276.439 C30H48O2 [M + H]+ C30H49O2+ JYDNKGUBLIKNAM InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3 Betulone CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)CO 8.000 58984484;146609305;163697474;144722535;162884655;162884656;15038286;10411004;159340839;159340841;59844543;12137740;24852171 COCONUT:(CNP0150928);TeroMol:(TKC142315 TKC057412 TKC142316 TKC142314);CHEBI:(67824);SUPERNATURAL:(SN0178469);PUBCHEM:(58984484 146609305 163697474 144722535 162884655 162884656 15038286 10411004 159340839 159340841 59844543 12137740 24852171);LOTUS:(Q105136942 Q104399362 Q27136300);PUBMED:(null);KNAPSACK:(JYDNKGUBLIKNAM-UHFFFAOYSA-N) 279969906 441.374 1013 16.892 731137864762450655 731118155333551246 13968 +1 1 0.099 0.099 -213.063 1.000 1.000 158.348 C23H43NO [M + H]+ C23H44NO+ PPSREOHNKFETQU InChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h17,20H,2-16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadec-2-en-1-one CCCCCCCCCCCCCCCC=CC(=O)N1CCCCC1 8.900 12575258;71404007 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0369782);HMDB:(HMDB0039937);SUPERNATURAL:(SN0291891);FooDB:(FDB019599);PUBCHEM:(12575258 71404007);DSSTox:(DTXSID90824878);LOTUS:(Q82808440 Q76422854);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737290 350.342 1014 16.898 731137845120524815 731118155371299986 13969 +1 1 0.010 0.010 -258.000 1.000 1.000 59.018 C38H79N3O2 [M + H]+ C38H80N3O2+ ZRNOIFVSYYAPSS InChI=1S/C38H79N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-40-38(42)43/h39-41H,2-37H2,1H3,(H,42,43) (2-Heptatriacontylhydrazinyl)carbamic acid CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNC(=O)O 16.000 141446495 PUBCHEM:(141446495) 2 610.625 1014 16.900 731137864980554477 731118155417437334 13970 +1 1 0.073 0.073 -594.466 1.000 1.000 110.354 C40H59NO8 [M + H]+ C40H60NO8+ BRBGUWUGUQZTMQ InChI=1S/C40H59NO8/c1-23-12-14-31-25(3)33(42-35-39(31)29(23)16-18-37(5,44-35)46-48-39)20-27(22-41-28-10-8-7-9-11-28)21-34-26(4)32-15-13-24(2)30-17-19-38(6)45-36(43-34)40(30,32)49-47-38/h7-11,23-27,29-36,41H,12-22H2,1-6H3 N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propyl]aniline CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)CC(CC5C(C6CCC(C7C68C(O5)OC(CC7)(OO8)C)C)C)CNC9=CC=CC=C9)C 8.600 16099056;16121200 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16099056 16121200);PUBMED:(null) 16777282 682.432 1014 16.901 731137875185296221 731118155455186074 13971 +1 1 0.126 0.209 -31.593 1.000 0.008 207.178 C40H54O2 [M + H]+ C40H55O2+ HNYJHQMUSVNWPV InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3 Diatoxanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C 10.700 162943841;162943842;6440986;11124618;78410114;12312961;90471431 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC177134 TKC177133 TKC177135 TKC071178 TKC046697);LIPIDMAPS:(LMPR01070054);SUPERNATURAL:(SN0130759);MESH:(6440986);PUBCHEM:(162943841 162943842 6440986 11124618 78410114 12312961 90471431);COCONUT:(CNP0214183);METACYC:(CPD-20693);CHEBI:(181837);KEGG:(C19920);DSSTox:(DTXSID001015589);LOTUS:(Q105031124 Q5272140);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(HNYJHQMUSVNWPV-UHFFFAOYSA-N) 139916740982 567.420 1014 16.905 731137863676125898 731118155534877854 13972 +1 1 0.279 0.279 -261.457 0.664 0.333 31.944 C36H42O9 [M + H]+ C36H43O9+ BCOWUFPLIGMBRU InChI=1S/C36H42O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(38)40-6)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)44-24/h7-13,17,23-27,30-32H,14-16,18H2,1-6H3 14-(acetyloxy)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl benzoate CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)CC(=O)OC)C 4.400 162853645;162853646 COCONUT:(CNP0116322);TeroMol:(TKC061666);SUPERNATURAL:(SN0021906);PUBCHEM:(162853645 162853646) 11534338 619.292 1015 16.913 731137875147547476 731118155585209506 13974 +1 1 0.047 0.047 -529.561 1.000 1.000 128.894 C39H62N2O5 [M + H]+ C39H63N2O5+ YRWWYUHAPONEDI InChI=1S/C39H62N2O5/c1-7-8-9-28-16-35(46-34(28)22-40-14-12-30(13-15-40)41-20-26(5)45-27(6)21-41)38-19-31-25(4)10-11-32(31)37(23-42)18-29(38)17-33(24(2)3)39(37,38)36(43)44/h17,23-32,34-35H,7-16,18-22H2,1-6H3,(H,43,44) (4R,5R,8R)-2-[4-butyl-5-[[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid CCCCC1CC(OC1CN2CCC(CC2)N3CC(OC(C3)C)C)C45CC6C(CCC6C7(C4(C(=CC5C7)C(C)C)C(=O)O)C=O)C 3.900 25022376;89142199;44582274;44157055;44247560 MESH:(44582274);PUBCHEM:(25022376 89142199 44582274 44157055 44247560);PUBMED:(null) 70 639.474 1015 16.913 731137854553514630 731118155622958246 13975 +1 1 -Infinity -Infinity -450.531 1.000 0.875 231.576 C27H53N9O5 [M + H]+ C27H54N9O5+ APYIFNRNYTUMBR InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33) 1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]-N-[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N -0.552 126808 MESH:(126808);PUBCHEM:(126808);DSSTox:(DTXSID20932192);PUBMED:(null) 137438953542 584.422 1015 16.915 731137870739333913 731118155673289898 13976 +1 1 0.734 0.742 -19.313 1.000 1.000 196.210 C24H43NO [M + H]+ C24H44NO+ GQCWFFNZERNJJC InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h8-9,18-21,23H,4-7,10-17,22H2,1-3H3,(H,25,26) N-Isobutyl-(2E,4E,14Z)-Eicosatrienamide CCCCCC=CCCCCCCCCC=CC=CC(=O)NCC(C)C 8.900 85114799;91697634;10338645 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0186388);HMDB:(HMDB0032032);SUPERNATURAL:(SN0112399);FooDB:(FDB008732);PUBCHEM:(85114799 91697634 10338645);DSSTox:(DTXSID301280195);LOTUS:(Q76415474 Q105015307);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737290 362.342 1015 16.915 731137870005330706 731118155719427246 13977 +1 1 0.086 0.097 -479.482 1.000 0.993 20.218 C41H59NO8 [M + H]+ C41H60NO8+ YEBJLPZBBAZOPS InChI=1S/C41H59NO8/c1-23-7-9-33(43)37-39(21-26(4)27(5)22-42-37)13-12-31(35-19-25(3)38(46)47-35)28(6)32(39)18-24(2)34(44)20-30-11-14-40(48-30)15-16-41(50-40)36(45)10-8-29(17-23)49-41/h18-19,26-27,29-30,32-36,43-45H,1,7-17,20-22H2,2-6H3 27-Hydroxy-13,19-Didesmethylspirolide C CC1CC23CCC(=C(C2C=C(C(CC4CCC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCC(C3=NCC1C)O)O)O)C)C)C7C=C(C(=O)O7)C 3.800 163000530;163000531;163000532;101838101;165362896;24763402 COCONUT:(CNP0274229);SUPERNATURAL:(SN0447863);PUBCHEM:(163000530 163000531 163000532 101838101 165362896 24763402);DSSTox:(DTXSID301022185);LOTUS:(Q105347140 Q105347137);KNAPSACK:(YEBJLPZBBAZOPS-UHFFFAOYSA-N) 137710534674 694.432 1015 16.917 731137853509132896 731118155761370290 13978 +1 1 0.368 0.448 -44.950 1.000 0.999 240.458 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 1015 16.918 731137987080939443 731118155803313334 13979 +1 1 0.091 0.091 -581.844 1.000 1.000 225.504 C39H55NO8 [M + H]+ C39H56NO8+ YTJXYJXGIDJPMY InChI=1S/C39H55NO8/c1-22-30-24-10-15-39(45)33(30)48-31(22)32(42)36(4,43)37(12-6-8-28(24)40-39)16-17-38(44)26-21-29(41)27-20-23(47-19-7-18-46-5)9-13-34(27,2)25(26)11-14-35(37,38)3/h10,15,21-25,27-28,30-33,40,42-45H,7-9,11,13-14,16-20H2,1-5H3 3a,5',12',13'-tetrahydroxy-7-(3-methoxypropoxy)-9a,11a,12',17'-tetramethyl-2,3,3a,5,5a,6,7,8,9,9a,9b,10,11,11a-tetradecahydro-15'-oxa-6'-azaspiro[cyclopenta[a]phenanthrene-1,11'-tetracyclo[12.2.1.0²,⁷.0⁵,¹⁶]heptadecan]-3'-en-9'-yn-5-one CC1C2C3C=CC4(C2OC1C(C(C5(CCC6(C5(CCC7C6=CC(=O)C8C7(CCC(C8)OCCCOC)C)C)O)C#CCC3N4)(C)O)O)O 1.800 163102264;163102265 COCONUT:(CNP0422755);SUPERNATURAL:(SN0459716);PUBCHEM:(163102264 163102265) 3145730 666.401 1015 16.919 731138007289096364 731118155870422202 13980 +1 1 0.289 0.289 -100.757 1.000 1.000 54.150 C36H72N2O2 [M + H]+ C36H73N2O2+ SZGPFAUSYCHCEX InChI=1S/C36H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)37-33-34-38-36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,37,39)(H,38,40) N,N'-Ethylenebisheptadecanamide CCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCC 14.600 22065407 PUBCHEM:(22065407) 2 565.567 1015 16.919 731137925198177585 731118155908170942 13981 +1 1 0.674 0.814 -44.783 1.000 1.000 184.536 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 1015 16.922 731137860207436462 731118155966891202 13982 +1 1 0.074 0.074 -197.254 1.000 1.000 43.979 C26H51NO [M + H]+ C26H52NO+ BDCIMPVVHVHFAW InChI=1S/C26H51NO/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27(24-8-5-2)25-9-6-3/h22-23H,4-21,24-25H2,1-3H3 N,N-Dibutyloctadecenamide CCCCCCCCCCCCCCCC=CC(=O)N(CCCC)CCCC 10.500 53437343;44149166 NORMAN:(NS00065513);PUBCHEM:(53437343 44149166) 262146 394.405 1015 16.925 731137854138278520 731118156013028550 13983 +1 1 0.508 0.508 -170.671 1.000 1.000 71.025 C22H43NO2 [M - H2O + H]+ C22H42NO+ YDKRGMXLBRWZJR InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h9-10,24H,2-8,11-21H2,1H3,(H,23,25) N-cis-11-eicosaenoylethanolamine CCCCCCCCC=CCCCCCCCCCC(=O)NCCO 7.400 5283452;101930500 CHEBI:(73725);LIPIDMAPS:(LMFA08040010);PUBCHEM:(5283452 101930500);LOTUS:(Q27144070);PUBMED:(null) 2415919202 336.327 1016 16.929 731137858710069931 731118156054971594 13984 +1 1 -Infinity -Infinity -369.157 0.494 0.472 44.283 C39H81NO13 [M + H]+ C39H82NO13+ WCKYLDLJWXJDBW InChI=1S/C39H81NO13/c1-2-3-4-5-6-7-8-9-10-11-13-40(14-12-18-43-22-26-47-30-34-51-36-32-49-28-24-45-20-16-41)15-19-44-23-27-48-31-35-52-38-39-53-37-33-50-29-25-46-21-17-42/h41-42H,2-39H2,1H3 2-[2-[2-[2-[2-[3-[Dodecyl-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol CCCCCCCCCCCCN(CCCOCCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO 3.200 59297407 PUBCHEM:(59297407) 2 772.579 1016 16.933 731137897398330384 731118156134663378 13986 +1 1 0.052 0.052 -735.871 0.526 0.144 37.241 C37H33ClN4O8 [M + H]+ C37H34ClN4O8+ BVQSXZGETDXESE InChI=1S/C37H33ClN4O8/c1-19-14-26-29(34(44)37(19)35(45)30-25(47-3)17-27(48-4)31(38)33(30)50-37)23(32(49-26)21-10-12-22(46-2)13-11-21)16-28(43)41-24(36-39-18-40-42-36)15-20-8-6-5-7-9-20/h5-13,17-19,24H,14-16H2,1-4H3,(H,41,43)(H,39,40,42) 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxo-6',7'-dihydro-3H,4'H-2,5'-spirobi[[1]benzofuran]-3'-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide CC1CC2=C(C(=C(O2)C3=CC=C(C=C3)OC)CC(=O)NC(CC4=CC=CC=C4)C5=NC=NN5)C(=O)C16C(=O)C7=C(O6)C(=C(C=C7OC)OC)Cl 5.900 162988335;145705053 COCONUT:(CNP0261106);SUPERNATURAL:(SN0036719);PUBCHEM:(162988335 145705053) 3145730 697.209 1016 16.933 731137886803518417 731118156176606422 13987 +1 1 0.082 0.082 -781.039 1.000 1.000 140.159 C43H85NO10 [M + Na]+ C43H85NNaO10+ HADOFAISKHWILI InChI=1S/C43H85NO10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(47)42(52)44-35(33-53-43-41(51)40(50)39(49)38(32-45)54-43)37(48)31-34(46)29-27-25-23-21-19-14-12-10-8-6-4-2/h34-41,43,45-51H,3-33H2,1-2H3,(H,44,52) N-(3,5-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl)-2-hydroxynonadecanamide CCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CC(CCCCCCCCCCCCC)O)O)O 11.300 163060477;163060478 COCONUT:(CNP0349817);SUPERNATURAL:(SN0120018);PUBCHEM:(163060477 163060478);LOTUS:(Q111726917) 271581186 798.609 1016 16.934 731137875013329736 731118156214355162 13988 +1 1 0.175 0.175 -242.309 1.000 0.334 91.734 C36H44O11 [M + H]+ C36H45O11+ DNPSPFNXLUXAJI InChI=1S/C36H44O11/c1-21(37)42-35-31-25(14-9-15-40-31)44-28-17-29-34(47-33(28)35)36(43-22(2)38)32-27(45-29)16-26(41-19-24-12-7-4-8-13-24)30(46-32)20-39-18-23-10-5-3-6-11-23/h3-8,10-13,25-36H,9,14-20H2,1-2H3 CC(=O)OC1C2C(CCCO2)OC3C1OC4C(C3)OC5CC(C(OC5C4OC(=O)C)COCC6=CC=CC=C6)OCC7=CC=CC=C7 3.100 101174378 PUBCHEM:(101174378) 2 653.297 1016 16.937 731138175992392239 731118156331795682 13991 +1 1 0.588 0.588 -123.363 1.000 1.000 95.813 C22H43NO2 [M + H]+ C22H44NO2+ YDKRGMXLBRWZJR InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h9-10,24H,2-8,11-21H2,1H3,(H,23,25) N-cis-11-eicosaenoylethanolamine CCCCCCCCC=CCCCCCCCCCC(=O)NCCO 7.400 5283452;101930500 CHEBI:(73725);LIPIDMAPS:(LMFA08040010);PUBCHEM:(5283452 101930500);LOTUS:(Q27144070);PUBMED:(null) 2415919202 354.337 1016 16.938 731137844524933624 731118156415681770 13993 +1 2 -Infinity -Infinity -190.912 0.136 0.132 149.557 C29H59NO12 [M + Na]+ C29H59NNaO12+ SJFWNTNQAPZYQE InChI=1S/C29H59NO12/c1-3-29(2)28-30-4-6-32-8-10-34-12-14-36-16-18-38-20-22-40-24-26-42-27-25-41-23-21-39-19-17-37-15-13-35-11-9-33-7-5-31/h28,30-31H,3-27H2,1-2H3 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-2-methylbut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol CCC(=CNCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)C -0.200 118233893 PUBCHEM:(118233893) 2 636.391 1017 16.944 731137961348884091 731118156453430510 13994 +1 1 0.164 0.164 -166.434 1.000 1.000 168.000 C29H39NO [M + H]+ C29H40NO+ CECRUYHMGCKUGJ InChI=1S/C29H39NO/c1-22(15-16-27-25(4)24(3)17-19-29(27,5)6)11-10-12-23(2)21-28(31)30-20-18-26-13-8-7-9-14-26/h7-16,21,24H,17-20H2,1-6H3,(H,30,31) (2Z,4E,6E,8E)-3,7-dimethyl-N-(2-phenylethyl)-9-(2,3,6,6-tetramethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide CC1CCC(C(=C1C)C=CC(=CC=CC(=CC(=O)NCCC2=CC=CC=C2)C)C)(C)C 8.000 137391898 PUBCHEM:(137391898) 2 418.311 1017 16.946 731137882059760551 731118156495373554 13995 +1 2 0.049 0.049 -635.256 0.101 0.036 37.218 C40H57NO7 [M + H]+ C40H58NO7+ BHSARAMNXDUMHM InChI=1S/C40H57NO7/c1-23(24-6-3-4-7-24)25-8-9-29-31(43)10-14-36(22-42)32-11-15-35-12-5-13-37-28(21-41-2)17-26(34(35)30(37)18-33(44)48-37)19-39(35,46)38(32,45)20-27(16-25)40(29,36)47/h17-18,22-27,29,31-32,34,41,43,45-47H,3-16,19-21H2,1-2H3 16-(1-cyclopentylethyl)-12,20,21,31-tetrahydroxy-29-[(methylamino)methyl]-27-oxo-28-oxaoctacyclo[21.5.2.1⁹,¹³.0¹,²⁵.0⁵,²¹.0⁵,²⁴.0⁸,²⁰.0¹⁸,³¹]hentriaconta-25,29-diene-9-carbaldehyde CC(C1CCCC1)C2CCC3C(CCC4(C3(C(C2)CC5(C4CCC67C5(CC8C6C9=CC(=O)OC9(CCC7)C(=C8)CNC)O)O)O)C=O)O 3.300 162894917;162894918 COCONUT:(CNP0162244);SUPERNATURAL:(SN0025813);PUBCHEM:(162894917 162894918) 3145730 664.422 1017 16.946 731137965958424256 731118156537316598 13996 +1 1 0.039 0.039 -331.430 1.000 1.000 116.260 C15H19NO5 [M + H]+ C15H20NO5+ HPAYMSPTGHIORM InChI=1S/C15H19NO5/c1-18-12-9-11(10-13(19-2)15(12)20-3)5-6-14(17)16-7-4-8-21-16/h5-6,9-10H,4,7-8H2,1-3H3 1-(1,2-Oxazolidin-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCO2 1.900 6434247;38189 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6434247 38189) 67108866 294.134 1017 16.947 731137880793080709 731118156575065338 13997 +1 1 0.125 0.125 -140.881 1.000 1.000 197.543 C28H44O3 [M + H]+ C28H45O3+ SLALGZAALIYFRH InChI=1S/C28H44O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-19-26(29)23(5)24(6)27(25)30/h11,13,15,19,29-31H,8-10,12,14,16-18H2,1-7H3 5-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,3-dimethylbenzene-1,4-diol CC1=C(C=C(C(=C1C)O)CCC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)O)O 8.200 75293453;49785819 PUBCHEM:(75293453 49785819) 2 429.337 1017 16.954 731137888967779293 731118156658951426 13999 +1 2 0.028 0.028 -452.486 0.034 0.504 93.541 C26H43N3O2 [M + H]+ C26H44N3O2+ JLLMINFWVXBGIS InChI=1S/C26H43N3O2/c1-31-20-10-17-28(22-23-11-9-16-27-15-6-3-12-24(23)27)25(30)21-26(13-4-2-5-14-26)29-18-7-8-19-29/h7-8,18-19,23-24H,2-6,9-17,20-22H2,1H3 N-(3-methoxypropyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]-2-[1-(1H-pyrrol-1-yl)cyclohexyl]acetamide COCCCN(CC1CCCN2C1CCCC2)C(=O)CC3(CCCCC3)N4C=CC=C4 3.500 163021870;122169827 COCONUT:(CNP0298568);SUPERNATURAL:(SN0168614);PUBCHEM:(163021870 122169827) 3145730 430.343 1017 16.954 731137892587463685 731118156696700166 14000 +1 1 0.876 0.876 -86.710 1.000 1.000 189.004 C25H41NO [M + H]+ C25H42NO+ DEJQNSBBGWNWAE InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)26-23-20-18-21-24-26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-24H2,1H3 (5Z,8Z,11Z,14Z)-1-Piperidino-5,8,11,14-icosatetrene-1-one CCCCCC=CCC=CCC=CCC=CCCCC(=O)N1CCCCC1 7.100 101733921 PUBCHEM:(101733921) 2 372.327 1017 16.956 731137874774254403 731118156742837514 14001 +1 1 0.035 0.035 -318.819 0.996 0.708 106.000 C40H62N2O4 [M + H]+ C40H63N2O4+ WBEOJGNKBCGWLL InChI=1S/C40H62N2O4/c1-3-5-7-9-11-13-15-17-19-21-31-45-35-27-23-33(24-28-35)37-39(43)42-38(40(44)41-37)34-25-29-36(30-26-34)46-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,37-38H,3-22,31-32H2,1-2H3,(H,41,44)(H,42,43) 2-[4-(Dodecyloxy)phenyl]cyclo[D-Gly-2-[4-(dodecyloxy)phenyl]-D-Gly-] CCCCCCCCCCCCOC1=CC=C(C=C1)C2C(=O)NC(C(=O)N2)C3=CC=C(C=C3)OCCCCCCCCCCCC 13.200 102508442 PUBCHEM:(102508442) 2 635.478 1018 16.966 731137912422327406 731118156784780558 14002 +1 1 0.039 0.039 -359.238 1.000 1.000 77.763 C27H51NO2 [M + H]+ C27H52NO2+ CLAGILMPDRRMOU InChI=1S/C27H52NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-27(29)30-24-25-19-18-23-28(2)22-17-16-20-26(25)28/h25-26H,3-24H2,1-2H3/q+1 (1S,9aS)-1-[(hexadecanoyloxy)methyl]-5-methyloctahydro-2H-quinolizinium CCCCCCCCCCCCCCCC(=O)OCC1CCC[N+]2(C1CCCC2)C 9.200 124837675;124837676;124839319;124839320;16397085;98562756;44657442;438946 SUPERNATURAL:(SN0048624);PUBCHEM:(124837675 124837676 124839319 124839320 16397085 98562756 44657442 438946) 1048578 422.400 1018 16.966 731137851802051166 731118156826723602 14003 +1 1 -Infinity -Infinity -835.084 1.000 1.000 133.606 C47H75N3O5 [M + Na]+ C47H75N3NaO5+ OFNVJOWYKXXWGH InChI=1S/C47H75N3O5/c1-5-6-7-10-31-13-14-34(43(52)25-31)11-8-9-12-35-15-16-37(41-27-38-30(4)36(29(2)3)17-18-40(38)50-41)39-24-33(23-32-20-22-49-44(48)26-32)28-47(39,55)21-19-42(51)45(35)46(53)54/h13-14,20,26-27,29-31,33-37,39,42-43,45,49-52,55H,5-12,15-19,21-25,28,48H2,1-4H3,(H,53,54) CCCCCC1CC(C(C=C1)CCCCC2CCC(C3CC(CC3(CCC(C2C(=O)O)O)O)CC4=CCNC(=C4)N)C5=CC6=C(N5)CCC(C6C)C(C)C)O 10.100 163153472;163153473 COCONUT:(CNP0459930);SUPERNATURAL:(SN0264075);PUBCHEM:(163153472 163153473) 3145730 784.557 1018 16.967 731137855857943185 731118156868666646 14004 +1 1 0.738 0.738 -140.817 1.000 1.000 138.881 C24H45NO2 [M + H]+ C24H46NO2+ OQONQUAYXRQQLX InChI=1S/C24H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,26H,2-5,8,11-23H2,1H3,(H,25,27) (13Z,16Z)-N-(2-hydroxyethyl)docosa-13,16-dienamide CCCCCC=CCC=CCCCCCCCCCCCC(=O)NCCO 7.800 155521217 PUBCHEM:(155521217);PUBMED:(null) 66 380.353 1018 16.968 731137882273670077 731118156914803994 14005 +1 1 0.859 0.859 -171.998 1.000 1.000 107.516 C30H47NO3 [M + H]+ C30H48NO3+ KPHBSCQADSLJOD InChI=1S/C30H47NO3/c1-26(2)24-31-30(32)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-27-21-22-28-29(23-27)34-25-33-28/h14,16,18,20-23,26H,3-13,15,17,19,24-25H2,1-2H3,(H,31,32) (2E,4E)-19-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nonadeca-2,4-dienamide CC(C)CNC(=O)C=CC=CCCCCCCCCCCCCCCC1=CC2=C(C=C1)OCO2 10.500 46240359 PUBCHEM:(46240359) 2 470.364 1019 16.975 731137862908568243 731118156952552734 14006 +1 1 0.704 0.704 -96.566 1.000 1.000 128.309 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 1019 16.976 731137883460658111 731118156998690082 14007 +1 1 0.025 0.025 -176.945 1.000 1.000 6.341 C24H45NO2 [M + Na]+ C24H45NNaO2+ JTQPYLZTQCMILM InChI=1S/C24H45NO2/c25-21-17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-26-24-20-16-19-23-27-24/h24H,1-20,22-23H2 19-(Tetrahydro-2H-pyran-2-yloxy)nonadecanenitrile C1CCOC(C1)OCCCCCCCCCCCCCCCCCCC#N 8.700 101553776 PUBCHEM:(101553776) 2 402.335 1019 16.977 731137966197499594 731118157036438822 14008 +1 4 0.075 0.075 -339.690 0.012 0.029 37.600 C29H59N11O5 [M + Na]+ C29H59N11NaO5+ XQGOEEMHCGGWOY InChI=1S/C29H59N11O5/c1-19(2)24(18-41)40-28(45)22(12-5-8-16-32)38-27(44)23(13-9-17-36-29(34)35)39-26(43)21(11-4-7-15-31)37-25(42)20(33)10-3-6-14-30/h18-24H,3-17,30-33H2,1-2H3,(H,37,42)(H,38,44)(H,39,43)(H,40,45)(H4,34,35,36) H-Lys-Lys-Arg-Lys-Val-al CC(C)C(C=O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N -2.700 91809480 PUBCHEMANNOTATIONBIO;PUBCHEM:(91809480) 16777218 664.458 1019 16.978 731137992181213179 731118157074187562 14009 +1 1 0.290 0.290 -74.141 1.000 1.000 168.616 C20H18O4 [M + H]+ C20H19O4+ MBCYWMJVNQFJBS InChI=1S/C20H18O4/c1(3-5-15-7-9-17-19(11-15)23-13-21-17)2-4-6-16-8-10-18-20(12-16)24-14-22-18/h3-12H,1-2,13-14H2 5,5'-[(1E,5E)-1,5-Hexadiene-1,6-diyl]bis(1,3-benzodioxole) C1OC2=C(O1)C=C(C=C2)C=CCCC=CC3=CC4=C(C=C3)OCO4 5.100 15063317 PUBCHEM:(15063317) 2 323.128 1019 16.984 731137970953840332 731118157149685042 14011 +1 1 0.501 0.501 -86.347 1.000 1.000 200.214 C28H40O3 [M + H]+ C28H41O3+ VBNYUEHMYJOEQJ InChI=1S/C28H40O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h10,13-14,18-19,30H,7-9,11-12,15-17H2,1-6H3 CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C=O)O 8.211 TeroMol:(TKC024567) 8388608 425.306 1019 16.985 731137900342731816 731118157187433782 14012 +1 1 0.134 0.225 -417.653 1.000 1.000 30.441 C26H41NO3 [M + H]+ C26H42NO3+ BBRZZCYVWKZJJY InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29) 9-Octadecynamide, N-((4-hydroxy-3-methoxyphenyl)methyl)- CCCCCCCCC#CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 7.900 3024586 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3024586);DSSTox:(DTXSID70242298);PUBMED:(null) 137506062402 416.317 1019 16.987 731137971109029591 731118157225182522 14013 +1 1 0.093 0.093 -425.898 1.000 1.000 57.861 C26H41NO3 [M + Na]+ C26H41NNaO3+ GDEZZTBHSFKRJN InChI=1S/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30) Myxalamid A CCC(C)C=C(C)C(C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O 6.100 163025285;163025286;5488889;6440913;10364553;73152353;11954000 COCONUT:(CNP0302755);TeroMol:(TKC190293 TKC190292 TKC190291 TKC190294);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);CHEBI:(31872);SUPERNATURAL:(SN0102557);KEGG:(C12158);MESH:(6440913 11954000);PUBCHEM:(163025285 163025286 5488889 6440913 10364553 73152353 11954000);DSSTox:(DTXSID001318066);LOTUS:(Q105006682 Q76386782);PUBMED:(null) 137786032486 438.298 1019 16.991 731137901995287601 731118157271319870 14014 +1 1 0.037 0.037 -362.736 1.000 0.500 152.034 C28H41NO3 [M + H]+ C28H42NO3+ MVVPIAAVGAWJNQ InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32) N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O 7.300 124937409;155882975;87072244;5282105;124307123;162640492;52922082;6483059;11113227;443750 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0243624);BloodExposome:(5282105 443750);LIPIDMAPS:(LMFA08020084 LMFA08020139);SUPERNATURAL:(SN0236770);MESH:(5282105);PUBCHEM:(124937409 155882975 87072244 5282105 124307123 162640492 52922082 6483059 11113227 443750);COCONUT:(CNP0374761);NORMAN:(NS00097732);METACYC:(CPD-22219);CHEBI:(31231);KEGG:(C12271);DSSTox:(DTXSID70415208);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 139644373358 440.317 1020 16.996 731137873381745455 731118157313262914 14015 +1 2 0.067 0.067 -185.332 0.024 0.011 39.177 C44H64O2 [M + K]+ C44H64KO2+ CKLNVYUNDAPDBW InChI=1S/C44H64O2/c1-33(23-25-41-37(5)21-15-29-43(41,9)10)17-13-19-35(3)27-31-45-39(7)40(8)46-32-28-36(4)20-14-18-34(2)24-26-42-38(6)22-16-30-44(42,11)12/h13-14,17-20,23-28H,15-16,21-22,29-32H2,1-12H3 2-[(1E,3E,5E,7E)-9-[(Z)-3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]but-2-en-2-yl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=C(C)OCC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C)C 13.600 153469163 PUBCHEM:(153469163) 2 663.455 1020 16.997 731137864905056997 731118157359400262 14016 +1 3 0.020 0.020 -775.746 0.106 0.880 37.676 C44H67NO2 [M + K]+ C44H67KNO2+ KPPJFYTUZKKXQC InChI=1S/C44H67NO2/c1-5-6-7-8-9-26-47-35-14-13-34-16-21-40(37(34)27-35)28-32(3)43-24-15-31(2)38(43)29-44(40)39(43,4)19-11-20-42(44)23-18-36-33(12-10-25-46)17-22-41(36)30-45(41)42/h11,18,20,23,32-37,46H,5-10,12-17,19,21-22,24-30H2,1-4H3 3-[6-(heptyloxy)-2',10',13'-trimethyl-2,3,3a,4,5,6,7,7a-octahydrodispiro[indene-1,15'-tetracyclo[5.5.3.0¹,⁹.0²,⁷]pentadecane-6',4''-[3]azatricyclo[5.3.0.0¹,³]decane]-4',5'',9'-trien-8''-yl]propan-1-ol CCCCCCCOC1CCC2CCC3(C2C1)CC(C45CCC(=C4CC36C5(CC=CC67C=CC8C(CCC89N7C9)CCCO)C)C)C 9.900 162833975;162833976 COCONUT:(CNP0095894);TeroMol:(TKC159341);SUPERNATURAL:(SN0191986);PUBCHEM:(162833975 162833976) 11534338 680.481 1020 16.997 731137867144815349 731118157405537610 14017 +1 1 0.596 0.596 -99.835 1.000 1.000 130.186 C23H41NO [M + H]+ C23H42NO+ KEKYDAUAAYJDRA InChI=1S/C23H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-21-20-22(2)3/h8-9,16-19,22H,4-7,10-15,20-21H2,1-3H3,(H,24,25) N-(3-methylbutyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCCC(C)C 8.200 162920928 COCONUT:(CNP0190380);SUPERNATURAL:(SN0183400);PUBCHEM:(162920928);LOTUS:(Q105140013 Q105140014) 271581186 348.326 1020 17.001 731137972237297371 731118157447480654 14018 +1 3 0.022 0.022 -460.811 0.115 0.876 25.657 C24H30N6O4S [M + K]+ C24H30KN6O4S+ ZWEJZGFNUMMBBG InChI=1S/C24H30N6O4S/c1-28-11-4-9-19(28)22(32)30-13-10-17(20(30)23(33)29-12-5-8-18(29)21(25)31)27-24(34)26-15-6-3-7-16(14-15)35-2/h3-4,6-7,9,11,14,17-18,20H,5,8,10,12-13H2,1-2H3,(H2,25,31)(H2,26,27,34) 1-[1-(1-methyl-1H-pyrrole-2-carbonyl)-3-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide CN1C=CC=C1C(=O)N2CCC(C2C(=O)N3CCCC3C(=O)N)NC(=O)NC4=CC(=CC=C4)SC 1.400 3710291;11882052 COCONUT:(CNP0040337);SUPERNATURAL:(SN0481923);PUBCHEM:(3710291 11882052) 3145730 537.167 1020 17.002 731137921465246973 731118157535561046 14020 +1 1 0.091 0.091 -282.054 1.000 1.000 113.653 C20H32N2O2 [M + H]+ C20H33N2O2+ SKWQXGGBGFIPEI InChI=1S/C20H32N2O2/c1(9-21-11-15-23-16-12-21)3-19-5-7-20(8-6-19)4-2-10-22-13-17-24-18-14-22/h5-8H,1-4,9-18H2 1,4-Bis(3'-morpholinopropyl-1'-yl-1')benzene C1COCCN1CCCC2=CC=C(C=C2)CCCN3CCOCC3 2.500 44148066 MESH:(44148066);PUBCHEM:(44148066);DSSTox:(DTXSID50221384) 137438953478 333.254 1020 17.004 731137905031963718 731118157573309786 14021 +1 1 0.037 0.037 -674.569 1.000 0.873 48.443 C46H65N3O3 [M + H]+ C46H66N3O3+ HDDNNWCXBCBTMU InChI=1S/C46H65N3O3/c1-29(26-48-3)35-22-40(49-27-35)33-9-6-10-36(20-33)43(2)42-34-12-14-37(28-50)46(42,47)41-11-7-8-31-21-39(51)15-13-32(31)18-30-19-38(45(41,24-34)52-43)25-44(23-30)16-4-5-17-44/h13,15,21-22,27,29-30,33-34,36-38,41-42,48-51H,4-6,8-10,12,14,16-20,23-26,28,47H2,1-3H3 18'-amino-19'-(hydroxymethyl)-24'-methyl-24'-(3-{4-[1-(methylamino)propan-2-yl]-1H-pyrrol-2-yl}cyclohexyl)-25'-oxaspiro[cyclopentane-1,4'-hexacyclo[20.3.1.1²,⁶.0¹,¹⁷.0⁸,¹³.0¹⁸,²³]heptacosane]-8',10',12'-trien-15'-yn-11'-ol CC(CNC)C1=CNC(=C1)C2CCCC(C2)C3(C4C5CCC(C4(C6C#CCC7=C(CC8CC(C6(C5)O3)CC9(C8)CCCC9)C=CC(=C7)O)N)CO)C 8.500 163100024;163100025 COCONUT:(CNP0420854);SUPERNATURAL:(SN0122378);PUBCHEM:(163100024 163100025) 3145730 708.512 1020 17.005 731137899776500763 731118157619447134 14022 +1 1 0.032 0.035 -352.329 1.000 1.000 116.874 C40H56O8 [M + H]+ C40H57O8+ KGWOHBUSDGJUAQ InChI=1S/C40H56O8/c1-24-7-11-29-36(3,17-14-31(43)37(29,4)22-41)28(24)10-9-27-21-33(48-35(27)46)40(19-13-26-16-20-47-34(26)45)25(2)8-12-30-38(5,23-42)32(44)15-18-39(30,40)6/h9-10,16,21,28-33,41-44H,1-2,7-8,11-15,17-20,22-23H2,3-6H3 bisandrographolide B CC12CCC(C(C1CCC(=C)C2C=CC3=CC(OC3=O)C4(C(=C)CCC5C4(CCC(C5(C)CO)O)C)CCC6=CCOC6=O)(C)CO)O 6.300 75048865;44575280 TeroMol:(TKC016255);SUPERNATURAL:(SN0185314);PUBCHEM:(75048865 44575280);LOTUS:(Q105141011);PUBMED:(null) 277872706 665.405 1020 17.006 731137880830829455 731118157665584482 14023 +1 1 0.079 0.079 -454.073 1.000 1.000 141.012 C42H63NO8 [M + H]+ C42H64NO8+ TYMNWMCNMIHOHP InChI=1S/C42H63NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20-21,26,29,31,33-36,44,47H,1,8-19,22-24,43H2,2-7H3 17-(4-amino-3-methylbutyl)-9,27-dihydroxy-6,10,13,27-tetramethyl-14-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)-22-methylidene-28,29,30-trioxapentacyclo[22.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷]triaconta-10,13-dien-18-one CC1CC23CCC4(O2)C(CCC(O4)CC(=C)CCCC(=O)C5(CCC(=C(C5C=C(C(CC1O3)O)C)C)C6C=C(C(=O)O6)C)CCC(C)CN)(C)O 4.000 21774400;102593591;162879356;165362893;73836268 COCONUT:(CNP0144928);SUPERNATURAL:(SN0363503);PUBCHEM:(21774400 102593591 162879356 165362893 73836268);DSSTox:(DTXSID501022181);LOTUS:(Q105267422) 137710534658 710.463 1020 17.007 731137924556449037 731118157703333222 14024 +1 1 0.614 0.614 -89.585 1.000 1.000 118.244 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 1020 17.008 731137925638579515 731118157745276266 14025 +1 1 0.074 0.074 -441.560 1.000 1.000 60.396 C41H81NO5 [M + H]+ C41H82NO5+ VQWHOCPPMXDCBB InChI=1S/C41H81NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(46)41(47)42-38(36-43)39(45)35-34-37(44)32-30-28-26-24-14-12-10-8-6-4-2/h34-35,37-40,43-46H,3-33,36H2,1-2H3,(H,42,47) CCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C=CC(CCCCCCCCCCCC)O)O)O 12.922 LIPIDMAPS:(LMSP02010186) 2147483648 668.618 1020 17.008 731137881468363675 731118157791413614 14026 +1 1 0.663 0.663 -99.194 1.000 1.000 176.372 C29H48O3 [M + H]+ C29H49O3+ PLMNVVZQVNZDDC InChI=1S/C29H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-29(7)18-16-25-26(19-30)27(31)23(5)24(6)28(25)32-29/h19-22,31H,8-18H2,1-7H3 6-Hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5-carbaldehyde CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C=O)C 10.300 11080763;11732982 TeroMol:(TKC095733);PUBCHEM:(11080763 11732982) 8388610 445.368 1021 17.008 731137933381264763 731118157833356658 14027 +1 1 0.069 0.069 -628.298 1.000 0.498 176.722 C40H59NO8 [M + H]+ C40H60NO8+ BRBGUWUGUQZTMQ InChI=1S/C40H59NO8/c1-23-12-14-31-25(3)33(42-35-39(31)29(23)16-18-37(5,44-35)46-48-39)20-27(22-41-28-10-8-7-9-11-28)21-34-26(4)32-15-13-24(2)30-17-19-38(6)45-36(43-34)40(30,32)49-47-38/h7-11,23-27,29-36,41H,12-22H2,1-6H3 N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propyl]aniline CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)CC(CC5C(C6CCC(C7C68C(O5)OC(CC7)(OO8)C)C)C)CNC9=CC=CC=C9)C 8.600 16099056;16121200 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16099056 16121200);PUBMED:(null) 16777282 682.432 1021 17.009 731137911113704529 731118157879494006 14028 +1 1 0.804 0.881 -36.423 1.000 1.000 225.656 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 1021 17.009 731138031309875578 731118157917242746 14029 +1 1 0.014 0.014 -363.059 1.000 1.000 69.595 C45H80N2O2 [M + H]+ C45H81N2O2+ IPKAOGKDIHBKLD InChI=1S/C45H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-46(41-47-44(48)42-37-33-34-38-43(42)45(47)49)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-41H2,1-2H3 2-[(Dioctadecylamino)methyl]isoindole-1,3-dione CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CN1C(=O)C2=CC=CC=C2C1=O 16.141 153778007 PUBCHEM:(153778007) 2 681.630 1021 17.009 731137875483091819 731118157959185790 14030 +1 1 0.064 0.072 -42.058 1.000 1.000 119.664 C15H24 [M]+ C15H25+ JEKGHHPMLRLCIW InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,8-10,12H,7,11H2,1-5H3 (E,E,Z)-3,7,11-Trimethyl-2,4,6,10-Dodecatetraene CC=C(C)C=CC=C(C)CCC=C(C)C 6.100 53781707;6429216;6429217;91872859;13717595;11637048 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293472);HMDB:(HMDB0035787);TeroMol:(TKC034508 TKC034509);METACYC:(CPD-20098 CPD-20097);SUPERNATURAL:(SN0163240);FooDB:(FDB014537 FDB014892 FDB014893);PUBCHEM:(53781707 6429216 6429217 91872859 13717595 11637048);DSSTox:(DTXSID501221612);LOTUS:(Q105126156 Q105126158 Q105126159 Q105126154);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(JEKGHHPMLRLCIW-UHFFFAOYSA-N) 138306127962 205.195 1021 17.010 731138030936582513 731118157992740226 14031 +1 1 0.388 0.388 -213.474 1.000 1.000 46.771 C40H56O8 [M + Na]+ C40H56NaO8+ OFFIVFDSFZLMSJ InChI=1S/C40H56O8/c1-25(2)21-37(9)29(41)13-15-31(43)38(10,22-26(3)4)33(45)17-19-35(47)40(12,24-28(7)8)36(48)20-18-34(46)39(11,23-27(5)6)32(44)16-14-30(37)42/h13-20,25-28H,21-24H2,1-12H3 2,7,12,17-Tetraisobutyl-2,7,12,17-tetramethyl-4,9,14,19-cycloicosatetraene-1,3,6,8,11,13,16,18-octone CC(C)CC1(C(=O)C=CC(=O)C(C(=O)C=CC(=O)C(C(=O)C=CC(=O)C(C(=O)C=CC1=O)(C)CC(C)C)(C)CC(C)C)(C)CC(C)C)C 8.200 4088690;6006932;45053187 PUBCHEM:(4088690 6006932 45053187) 2 687.387 1021 17.011 731137886430225349 731118158068237706 14033 +1 1 0.059 0.059 -153.855 1.000 0.968 172.862 C25H32O8 [M + H]+ C25H33O8+ HOKPFFGRILZRLX InChI=1S/C25H32O8/c1-10(2)16(26)14-18(28)12(20(30)24(5,6)22(14)32)9-13-19(29)15(17(27)11(3)4)23(33)25(7,8)21(13)31/h10-11,28-31H,9H2,1-8H3 Japonicin A CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O 3.500 356268 COCONUT:(CNP0353497);SUPERNATURAL:(SN0131144 SN0212752);MESH:(356268);PUBCHEM:(356268);LOTUS:(Q105155718 Q105031341);PUBMED:(null) 271581254 461.217 1021 17.012 731137935444862344 731118158143735186 14035 +1 1 0.146 0.146 -228.114 1.000 0.998 20.517 C42H80N2O2 [M + H]+ C42H81N2O2+ QDCUYWXSYLTRFU InChI=1S/C42H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43-41(45)37-33-34-38-42(46)44-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34,37-38H2,1-2H3,(H,43,45)(H,44,46) N,N'-bis(octadec-1-enyl)hexanediamide CCCCCCCCCCCCCCCCC=CNC(=O)CCCCC(=O)NC=CCCCCCCCCCCCCCCCC 16.900 141353104 PUBCHEM:(141353104) 2 645.630 1021 17.013 731137875864773491 731118158185678230 14036 +1 1 0.031 0.031 -279.910 1.000 0.997 38.654 C42H78N2O2 [M + H]+ C42H79N2O2+ XGYGXUMNYXROTB InChI=1S/C42H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39-37-40(42(46)38-41(39)45)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,43,45H,3-36H2,1-2H3 3-Hydroxy-4-(octadecylamino)-6-octadecyliminocyclohexa-2,4-dien-1-one CCCCCCCCCCCCCCCCCCNC1=CC(=NCCCCCCCCCCCCCCCCCC)C(=O)C=C1O 17.200 139182133 PUBCHEM:(139182133) 2 643.614 1021 17.016 731137934496949636 731118158223426970 14037 +1 2 -Infinity -Infinity -362.731 0.090 0.054 24.774 C41H85NO5 [M + H]+ C41H86NO5+ WBNMKKDPJQAULG InChI=1S/C41H85NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-45-39-41(40-46-38-33-42(31-34-43)32-35-44)47-37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41,43-44H,3-40H2,1-2H3 2-[2-(2,3-Dihexadecoxypropoxy)ethyl-(2-hydroxyethyl)amino]ethanol CCCCCCCCCCCCCCCCOCC(COCCN(CCO)CCO)OCCCCCCCCCCCCCCCC 14.000 23466124 PUBCHEM:(23466124) 2 672.649 1022 17.026 731137876321952640 731118158315701666 14039 +1 1 0.208 0.208 -195.452 1.000 1.000 36.810 C20H39NO [M + H]+ C20H40NO+ ULDNZNZTSYZQKK InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h2-19H2,1H3 Hexadecanoylpyrrolidine CCCCCCCCCCCCCCCC(=O)N1CCCC1 7.500 247220 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0175034);HMDB:(HMDB0032740);BloodExposome:(247220);CHEBI:(172539);SUPERNATURAL:(SN0373354);FooDB:(FDB010702);PUBCHEM:(247220);DSSTox:(DTXSID80289492);LOTUS:(Q82026809);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(ULDNZNZTSYZQKK-UHFFFAOYSA-N) 138301931642 310.311 1022 17.026 731137876527473538 731118158361839014 14040 +1 1 0.449 0.526 -127.417 1.000 1.000 131.802 C24H41NO [M + H]+ C24H42NO+ UFBCBSNKWKPSRJ InChI=1S/C24H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)25-23-6-4-2/h9-10,12-13,15-16,18-19H,3-8,11,14,17,20-23H2,1-2H3,(H,25,26) N-butyl arachidonoyl amine CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC 7.300 5283396 CHEBI:(187578);LIPIDMAPS:(LMFA08020011);PUBCHEM:(5283396);PUBMED:(null) 2147483746 360.326 1022 17.027 731137881703244703 731118158407976362 14041 +1 1 0.323 0.323 -41.913 1.000 0.982 264.843 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 1022 17.028 731137889324295144 731118158491862446 14042 +1 1 0.020 0.020 -332.469 0.830 0.902 40.234 C26H51N5O3 [M + H]+ C26H52N5O3+ FRAUSFWQPAODSL InChI=1S/C26H51N5O3/c1-32-17-15-30-11-13-31(14-12-30)16-18-34-25-9-5-23(6-10-25)29-26-27-19-22(20-28-26)21-3-7-24(33-2)8-4-21/h21-29H,3-20H2,1-2H3 5-(4-methoxycyclohexyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]cyclohexyl]-1,3-diazinan-2-amine COCCN1CCN(CC1)CCOC2CCC(CC2)NC3NCC(CN3)C4CCC(CC4)OC 1.500 140515871 PUBCHEM:(140515871) 2 482.406 1022 17.029 731137890251236350 731118158529611186 14044 +1 1 0.370 0.370 -180.811 0.932 0.997 23.749 C42H84N2O2 [M + Na]+ C42H84N2NaO2+ SLZWSYPJQQIDJB InChI=1S/C42H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41(45)43-39-35-31-32-36-40-44-42(46)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,43,45)(H,44,46) N,N'-Hexane-1,6-diyldistearamide CCCCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCCCCCCCC 17.100 154166830;77755 NORMAN:(NS00048864);PUBCHEM:(154166830 77755);DSSTox:(DTXSID60961446) 137439215618 671.645 1022 17.033 731137972472178401 731118158575748534 14045 +1 1 0.117 0.177 -42.530 1.000 1.000 234.882 C40H54O2 [M + H]+ C40H55O2+ HNYJHQMUSVNWPV InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3 Diatoxanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C 10.700 162943841;162943842;6440986;11124618;78410114;12312961;90471431 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC177134 TKC177133 TKC177135 TKC071178 TKC046697);LIPIDMAPS:(LMPR01070054);SUPERNATURAL:(SN0130759);MESH:(6440986);PUBCHEM:(162943841 162943842 6440986 11124618 78410114 12312961 90471431);COCONUT:(CNP0214183);METACYC:(CPD-20693);CHEBI:(181837);KEGG:(C19920);DSSTox:(DTXSID001015589);LOTUS:(Q105031124 Q5272140);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(HNYJHQMUSVNWPV-UHFFFAOYSA-N) 139916740982 567.420 1022 17.034 731137963223738014 731118158621885882 14046 +1 4 0.608 0.608 -285.248 0.024 0.013 56.891 C33H47NO9 [M + Na]+ C33H47NNaO9+ BDDLZZSRQWCCDP InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)13-12-21(40-4)33-20-14-31(36)22(41-5)15-32(37,24(27(33)34)25(42-6)26(30)33)23(20)28(31)43-29(35)18-8-10-19(39-3)11-9-18/h8-11,20-28,36-37H,7,12-17H2,1-6H3 11-ethyl-5,8-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC)OC)COC 1.600 154831506;118856013;101939160;185129 COCONUT:(CNP0148470);TeroMol:(TKC167143);SUPERNATURAL:(SN0022341);PUBCHEM:(154831506 118856013 101939160 185129);DSSTox:(DTXSID70919519);LOTUS:(Q104923947) 137718923266 624.316 1022 17.034 731137919623947482 731118158659634622 14047 +1 1 0.059 0.059 -435.802 0.839 0.857 38.198 C32H45N3O8 [M + Na]+ C32H45N3NaO8+ BMVOZLNYIKNSKD InChI=1S/C32H45N3O8/c1-9-13-34-26-22-14-17(2)15-24(42-8)27(36)19(4)16-20(5)30(43-32(33)40)23(41-7)12-10-11-18(3)31(39)35-25(29(22)38)21(6)28(26)37/h9-12,16-17,19,23-24,27,30,34,36H,1,13-15H2,2-8H3,(H2,33,40)(H,35,39) [(3R,5S,6R,7R,12E)-5,11-dimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)NCC=C)C)C)OC)OC(=O)N)C)C)O)OC 3.000 137348325;140657835;70701290;139033325;117653415;117653416;117653417 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(137348325 140657835 70701290 139033325 117653415 117653416 117653417);PUBMED:(null) 16777282 622.310 1022 17.036 731137940729685440 731118158730937794 14048 +1 1 0.083 0.083 -416.451 0.989 0.705 13.486 C30H45NO14 [M + H]+ C30H46NO14+ IYXLJJNFZAPSDK InChI=1S/C30H45NO14/c1-2-20-27(45-28-24(35)30(40,41)23(34)22(15-33)44-28)42-16-21(26(38)43-19-6-4-3-5-7-19)29(20,39)9-8-17-12-18(25(36)37)14-31(13-17)10-11-32/h2,8-9,16-20,22-24,27-28,32-35,39-41H,1,3-7,10-15H2,(H,36,37) 5-[2-[5-Cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate C=CC1C(OC=C(C1(C=CC2CC(CN(C2)CCO)C(=O)O)O)C(=O)OC3CCCCC3)OC4C(C(C(C(O4)CO)O)(O)O)O -3.100 162974150;162974151;162974152;162974153 COCONUT:(CNP0245811);PUBCHEM:(162974150 162974151 162974152 162974153) 2097154 644.293 1022 17.038 731137949462226442 731118158785463750 14049 +1 1 0.746 0.746 -19.769 1.000 1.000 207.104 C22H41NO [M + H]+ C22H42NO+ QQCGKIZHTJLRNN InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24) N-Isobutyl-(2E,4E)-Octadecadienamide CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C 8.700 9974234;101713141;56633806 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0316621);HMDB:(HMDB0031678 HMDB0302880);CHEBI:(165576);LIPIDMAPS:(LMFA08020200 LMFA08020207);SUPERNATURAL:(SN0312159);FooDB:(FDB006647 FDB008338);PUBCHEM:(9974234 101713141 56633806);DSSTox:(DTXSID10718144 DTXSID701016819);LOTUS:(Q82656358 Q105225737 Q76810073 Q105225735);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140445220970 336.327 1022 17.038 731137949831325207 731118158860961226 14050 +1 2 0.083 0.083 -472.001 0.022 0.014 56.168 C37H43NO6 [M + Na]+ C37H43NNaO6+ CFYOQICWDLJMBZ InChI=1S/C37H43NO6/c1-31(2)17-23-19-15-24-20(14-21(19)28(40)27(23)32(3,4)43-31)22-13-18-9-10-36(41)26-16-25(39)30-33(5,6)44-37(26,42-30)12-11-34(36,7)35(18,8)29(22)38-24/h14-16,18,30,38,41H,9-13,17H2,1-8H3 Shearinine G CC1(CC2=C(C(=O)C3=C2C=C4C(=C3)C5=C(N4)C6(C(C5)CCC7(C6(CCC89C7=CC(=O)C(O8)C(O9)(C)C)C)O)C)C(O1)(C)C)C 3.600 16104604;162885922 COCONUT:(CNP0152396);SUPERNATURAL:(SN0044698);PUBCHEM:(16104604 162885922);DSSTox:(DTXSID401046356);LOTUS:(Q77500448) 137710534658 620.300 1022 17.039 731137987861080000 731118158919681486 14051 +1 1 0.467 0.467 -235.890 1.000 0.856 32.809 C44H80N2O2 [M + H]+ C44H81N2O2+ IEKVVQFZPUEBJO InChI=1S/C44H80N2O2/c1-4-6-14-20-35-26-39(35)30-41-28-37(41)22-16-10-8-12-18-24-43(47)45-32-34(3)33-46-44(48)25-19-13-9-11-17-23-38-29-42(38)31-40-27-36(40)21-15-7-5-2/h34-42H,4-33H2,1-3H3,(H,45,47)(H,46,48) N-[2-methyl-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanoylamino]propyl]-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanamide CCCCCC1CC1CC2CC2CCCCCCCC(=O)NCC(C)CNC(=O)CCCCCCCC3CC3CC4CC4CCCCC 15.500 146331850 PUBCHEM:(146331850) 2 669.630 1022 17.039 731138008933263548 731118158970013138 14052 +1 2 0.038 0.038 -490.702 0.241 0.232 4.982 C37H40N4O5 [M + K]+ C37H40KN4O5+ FHCPILNSLQORSE InChI=1S/C37H40N4O5/c1-25(38-45)31-17-9-15-29(19-31)23-40-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)41(37(40)44)24-30-16-10-18-32(20-30)26(2)39-46/h3-20,25-26,33-36,42-43H,21-24H2,1-2H3 (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({3-[1-(hydroxyimino)ethyl]phenyl}methyl)-1,3-diazepan-2-one CC(C1=CC=CC(=C1)CN2C(C(C(C(N(C2=O)CC3=CC(=CC=C3)C(C)N=O)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5)N=O 4.700 91895537 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(91895537) 16777218 659.263 1022 17.039 731137937726563732 731118159037122006 14053 +1 1 0.026 0.026 -585.170 0.999 0.990 66.508 C37H40N4O5 [M + Na]+ C37H40N4NaO5+ FKPBTDMCIDWKNL InChI=1S/C37H40N4O5/c1-9-21-17(4)24-14-26-19(6)23(12-13-30(42)46-11-3)34(40-26)32-33(37(44)45-8)36(43)31-20(7)27(41-35(31)32)16-29-22(10-2)18(5)25(39-29)15-28(21)38-24/h9,14-16,19,23,33,40,43H,1,10-13H2,2-8H3 Pheophorbide a ethyl ester CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OCC)C4=N3)C(=O)OC)O)C)C 3.400 136898862;135462638;135883312 COCONUT:(CNP0472506);SUPERNATURAL:(SN0088245 SN0410701);PUBCHEM:(136898862 135462638 135883312);LOTUS:(Q104392393) 271581186 643.290 1022 17.039 731137904377652283 731118159083259354 14054 +1 1 0.061 0.079 -337.424 1.000 0.778 50.743 C36H44O9 [M + H]+ C36H45O9+ QCDUZQJTCDFJLU InChI=1S/C36H44O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(40-6)44-24)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)38/h7-13,17,23-28,30-32,38H,14-16,18H2,1-6H3 1-Benzoylnimbolinin C CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)O)C)OC 4.300 53493834;76046910 COCONUT:(CNP0080186);TeroMol:(TKC058288);SUPERNATURAL:(SN0301385);PUBCHEM:(53493834 76046910);LOTUS:(Q105218171);PUBMED:(null) 279969858 621.307 1022 17.039 731137944387118546 731118159154562526 14055 +1 1 0.199 0.199 -430.763 0.975 1.000 44.706 C38H74N2O7 [M + K]+ C38H74KN2O7+ UKPKNTKIPGEXJS InChI=1S/C38H74N2O7/c1-31(2)22-17-13-9-5-7-11-15-19-24-33(41)30-36(43)40-34(25-21-27-39)37(44)46-28-29-47-38(45)35(42)26-20-16-12-8-6-10-14-18-23-32(3)4/h31-35,41-42H,5-30,39H2,1-4H3,(H,40,43) 2-{[5-amino-2-(3-hydroxy-14-methylpentadecanamido)pentanoyl]oxy}ethyl 2-hydroxy-13-methyltetradecanoate CC(C)CCCCCCCCCCC(CC(=O)NC(CCCN)C(=O)OCCOC(=O)C(CCCCCCCCCCC(C)C)O)O 10.600 162852042;162852043 COCONUT:(CNP0114446);SUPERNATURAL:(SN0372946);PUBCHEM:(162852042 162852043);LOTUS:(Q105274774) 271581186 709.516 1022 17.041 731137974271534861 731118159200699874 14056 +1 1 0.886 0.886 -14.892 1.000 1.000 63.491 C21H43NO [M + H]+ C21H44NO+ ZUVJPPGVSJMBKU InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) N-pentylhexadecanamide CCCCCCCCCCCCCCCC(=O)NCCCCC 8.700 9996448;154146217 PUBCHEM:(9996448 154146217) 2 326.342 1023 17.044 731138009109424319 731118159246837222 14057 +1 1 0.282 0.282 -298.675 1.000 0.331 48.874 C48H84N2O2 [M + H]+ C48H85N2O2+ YAAUQNZXKFSONI InChI=1S/C48H84N2O2/c1-44(49-42-51)48(50-43-52)41-33-25-17-9-8-16-24-32-40-47(48)39-31-23-15-7-6-14-22-30-38-46(47)37-29-21-13-5-4-12-20-28-36-45(46)34-26-18-10-2-3-11-19-27-35-45/h44H,2-41H2,1H3 14-Isocyanato-14-(1-isocyanatoethyl)trispiro[10.0.0.1113.1012.1011]tetratetracontane CC(C1(CCCCCCCCCCC12CCCCCCCCCCC23CCCCCCCCCCC34CCCCCCCCCC4)N=C=O)N=C=O 22.400 141382908 PUBCHEM:(141382908) 2 721.661 1023 17.045 731137913030501503 731118159288780266 14058 +1 1 0.322 0.322 -247.667 1.000 0.999 33.275 C46H84N2O2 [M + H]+ C46H85N2O2+ WMEUXAPMXPADRR InChI=1S/C46H84N2O2/c1-3-5-7-9-11-13-27-31-35-39-43-47-45(49)41-37-33-29-25-23-21-19-17-15-16-18-20-22-24-26-30-34-38-42-46(50)48-44-40-36-32-28-14-12-10-8-6-4-2/h3-14,19-44H2,1-2H3,(H,47,49)(H,48,50) N,N'-didodecyldocosa-10,12-diynediamide CCCCCCCCCCCCNC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)NCCCCCCCCCCCC 17.400 146309128 PUBCHEM:(146309128) 2 697.661 1023 17.046 731137913315714189 731118159334917614 14059 +1 1 0.149 0.149 -311.042 1.000 0.947 38.942 C46H84N2O2 [M + Na]+ C46H84N2NaO2+ FEOQMRXVGNQALL InChI=1S/C46H84N2O2/c1-5-7-15-21-36-27-40(36)31-42-29-38(42)23-17-11-9-13-19-25-45(49)47-33-44(35(3)4)34-48-46(50)26-20-14-10-12-18-24-39-30-43(39)32-41-28-37(41)22-16-8-6-2/h35-44H,5-34H2,1-4H3,(H,47,49)(H,48,50) N-[3-methyl-2-[[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanoylamino]methyl]butyl]-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanamide CCCCCC1CC1CC2CC2CCCCCCCC(=O)NCC(CNC(=O)CCCCCCCC3CC3CC4CC4CCCCC)C(C)C 16.200 155375426 PUBCHEM:(155375426) 2 719.645 1023 17.047 731137914276209815 731118159381054962 14060 +1 1 0.262 0.262 -302.572 0.760 0.753 20.726 C34H60N4O10 [M + H]+ C34H61N4O10+ HZQBTVDHJQJQOP InChI=1S/C34H60N4O10/c1-7-9-11-13-23-17-29(41)35-25(15-21(3)4)31(43)38-28(20-40)34(46)48-24(14-12-10-8-2)18-30(42)36-27(19-39)32(44)37-26(16-22(5)6)33(45)47-23/h21-28,39-40H,7-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,44)(H,38,43) Icosalide B CCCCCC1CC(=O)NC(C(=O)NC(C(=O)OC(CC(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CO)CCCCC)CO)CC(C)C 5.100 163064313;163186155;16084771;73237636 COCONUT:(CNP0355031);SUPERNATURAL:(SN0139781);MESH:(16084771);PUBCHEM:(163064313 163186155 16084771 73237636);PUBMED:(null) 3145798 685.436 1023 17.047 731137955397166653 731118159418803702 14061 +1 1 0.058 0.058 -521.432 0.798 0.809 44.707 C40H62N6O2 [M + Na]+ C40H62N6NaO2+ RRXORYQDUVFKDR InChI=1S/C40H62N6O2/c1-3-5-7-9-11-13-15-17-19-21-29-33-36(44-26-23-41-33)31(37-34(29)42-24-27-45-37)32-38-35(43-25-28-46-38)30(39(47)40(32)48)22-20-18-16-14-12-10-8-6-4-2/h41,45,47-48H,3-28H2,1-2H3 6(2H)-Quinoxalinone, 3,4-dihydro-8-(1,2,3,6,7,8-hexahydro-10-undecylpyrazino(2,3-g)quinoxalin-5-yl)-7-hydroxy-5-undecyl- CCCCCCCCCCCC1=C2C(=NCCN2)C(=C3C1=NCCN3)C4=C(C(=C(C5=NCCN=C45)CCCCCCCCCCC)O)O 9.600 3073989 PUBCHEMANNOTATIONSAFETYANDTOXIC;PUBCHEM:(3073989);DSSTox:(DTXSID00934972) 137506062338 681.485 1023 17.049 731137911935788130 731118159536244226 14064 +1 1 0.009 0.009 -378.909 1.000 0.789 18.211 C46H80N2O2 [M + H]+ C46H81N2O2+ WUAIVORAKJWGGH InChI=1S/C46H80N2O2/c1-5-9-13-17-21-25-37-47(35-23-19-15-11-7-3)41-49-39-43-27-31-45(32-28-43)46-33-29-44(30-34-46)40-50-42-48(36-24-20-16-12-8-4)38-26-22-18-14-10-6-2/h27-34H,5-26,35-42H2,1-4H3 N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine CCCCCCCCN(CCCCCCC)COCC1=CC=C(C=C1)C2=CC=C(C=C2)COCN(CCCCCCC)CCCCCCCC 15.700 139955102 PUBCHEM:(139955102) 2 693.630 1023 17.052 731137920232121575 731118159615936006 14065 +1 1 0.039 0.039 -283.409 0.475 0.367 54.581 C30H49N3O11 [M + K]+ C30H49KN3O11+ YIRGPKNAAPHSKC InChI=1S/C30H49N3O11/c1-8-10-41-12-14-43-16-17-44-15-13-42-11-9-24(34)33-18-22(27(35)31-25(20(2)3)29(37)39-6)23(19-33)28(36)32-26(21(4)5)30(38)40-7/h1,20-23,25-26H,9-19H2,2-7H3,(H,31,35)(H,32,36) methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate CC(C)C(C(=O)OC)NC(=O)C1CN(CC1C(=O)NC(C(C)C)C(=O)OC)C(=O)CCOCCOCCOCCOCC#C 0.100 135210903 PUBCHEM:(135210903) 2 666.301 1023 17.057 731138084271352357 731118159657879050 14067 +1 1 0.005 0.005 -352.624 1.000 0.954 18.155 C48H86N2O2 [M + Na]+ C48H86N2NaO2+ RIMJOWUDSUMKGC InChI=1S/C48H86N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-51-43-46-48(3,50-47(49-46)45-39-35-34-36-40-45)44-52-42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-36,39-40H,4-33,37-38,41-44H2,1-3H3 4-Methyl-4,5-bis(octadecoxymethyl)-2-phenylimidazole CCCCCCCCCCCCCCCCCCOCC1=NC(=NC1(C)COCCCCCCCCCCCCCCCCCC)C2=CC=CC=C2 19.100 69302671 PUBCHEM:(69302671) 2 745.659 1023 17.058 731137920454419693 731118159699822094 14068 +1 1 0.157 0.188 -367.660 1.000 0.994 84.232 C37H44O11 [M + H]+ C37H45O11+ SLJNSLIEGINNEE InChI=1S/C37H44O11/c1-19-27(42)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26,28-29,32-35H,2,17-18H2,1,3-9H3 Taxinine B CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1=O)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C 4.100 163064474;163064475;5321704;10055179;129316530;78385540;133562829;132586899 COCONUT:(CNP0355267);NORMAN:(NS00093874);TeroMol:(TKC197874 TKC094911 TKC094909 TKC197875 TKC014642);SUPERNATURAL:(SN0348721);PUBCHEM:(163064474 163064475 5321704 10055179 129316530 78385540 133562829 132586899);LOTUS:(Q110077653 Q104247055 Q105255355);PUBMED:(null);KNAPSACK:(SLJNSLIEGINNEE-UHFFFAOYSA-N) 280232018 665.297 1024 17.058 731137973411702529 731118159787902486 14070 +1 1 0.287 0.287 -358.063 1.000 1.000 59.743 C45H89NO5 [M + H]+ C45H90NO5+ UHPGVICVJJQLJH InChI=1S/C45H89NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(50)45(51)46-42(40-47)43(49)39-38-41(48)36-34-32-30-28-14-12-10-8-6-4-2/h38-39,41-44,47-50H,3-37,40H2,1-2H3,(H,46,51) CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C=CC(CCCCCCCCCCCC)O)O)O 14.719 LIPIDMAPS:(LMSP02010180) 2147483648 724.680 1024 17.060 731137913483486352 731118159871788574 14072 +1 2 0.032 0.032 -465.109 0.014 0.016 95.529 C37H40N4O7 [M + H]+ C37H41N4O7+ JFWYEQUNUKZWTB InChI=1S/C37H40N4O7/c1-10-21-17(3)24-14-26-19(5)23(12-13-30(42)46-7)33(40-26)32(35(43)37(45)48-9)34-31(36(44)47-8)20(6)27(41-34)16-29-22(11-2)18(4)25(39-29)15-28(21)38-24/h10,14-16,19,23,38,43H,1,11-13H2,2-9H3 (7S,8S)-2,8,12,17-Tetramethyl-3-(methoxycarbonyl)-5-(1,2-dioxo-2-methoxyethyl)-13-vinyl-18-ethyl-7,8-dihydro-21H,23H-porphyrin-7-propionic acid methyl ester CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C(C(=O)OC)O)C5=NC(=CC1=N2)C(=C5C(=O)OC)C)CCC(=O)OC)C)C)C=C)C 4.000 136913076;135441796;135474837;135519437;135753474 COCONUT:(CNP0078459);SUPERNATURAL:(SN0042238);PUBCHEM:(136913076 135441796 135474837 135519437 135753474);LOTUS:(Q104953856);PUBMED:(null) 271581250 653.297 1024 17.061 731138037827824045 731118159913731618 14073 +1 1 0.083 0.083 -174.625 1.000 1.000 102.349 C23H44N2O [M + H]+ C23H45N2O+ YLXASPMPBDPQLL InChI=1S/C23H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h8-9,11-12H,4-7,10,13-22H2,1-3H3,(H,24,26) N-[3-(Dimethylamino)propyl]octadeca-9,12-dienimidic acid CCCCCC=CCC=CCCCCCCCC(=O)NCCCN(C)C 6.700 22000942;16745071;54515134 PUBCHEM:(22000942 16745071 54515134);DSSTox:(DTXSID001002091) 137438953474 365.352 1024 17.063 731138030273882456 731118159951480358 14074 +1 1 0.058 0.058 -161.822 1.000 1.000 160.977 C18H42N4 [M + Na]+ C18H42N4Na+ GFBIZPHYEIUDRZ InChI=1S/C18H42N4/c1-3-19-15-11-17-21-13-9-7-5-6-8-10-14-22-18-12-16-20-4-2/h19-22H,3-18H2,1-2H3 N,N'-Bis(3-(ethylamino)propyl)-1,8-octanediamine CCNCCCNCCCCCCCCNCCCNCC 2.500 129742 MESH:(129742);PUBCHEM:(129742);DSSTox:(DTXSID40153645);PUBMED:(null) 137438953542 337.330 1024 17.063 731137913668035732 731118160018589226 14075 +1 1 0.694 0.702 -19.292 1.000 1.000 220.439 C24H43NO [M + H]+ C24H44NO+ GQCWFFNZERNJJC InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h8-9,18-21,23H,4-7,10-17,22H2,1-3H3,(H,25,26) N-Isobutyl-(2E,4E,14Z)-Eicosatrienamide CCCCCC=CCCCCCCCCC=CC=CC(=O)NCC(C)C 8.900 85114799;91697634;10338645 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0186388);HMDB:(HMDB0032032);SUPERNATURAL:(SN0112399);FooDB:(FDB008732);PUBCHEM:(85114799 91697634 10338645);DSSTox:(DTXSID301280195);LOTUS:(Q76415474 Q105015307);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737290 362.342 1024 17.069 731137915760993446 731118160123446834 14077 +1 1 0.153 0.153 -264.246 0.977 0.133 55.129 C36H42O10 [M + H]+ C36H43O10+ FOGQAGLJUKZQEX InChI=1S/C36H42O10/c1-14(7-25(38)44-5)12-35(43)22-10-21(22)33(3)23(35)11-20-18(13-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(4)27(17)28(36)26(29(39)30(34)40)15(2)31(41)45-6/h7,16,19,21-24,28,30,37,40,43H,8-13H2,1-6H3 Shizukaol C CC(=CC(=O)OC)CC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O 1.800 77916084;70698108 COCONUT:(CNP0085256);TeroMol:(TKC157007);CHEBI:(69784);SUPERNATURAL:(SN0091097);PUBCHEM:(77916084 70698108);LOTUS:(Q110172855 Q27138126) 279969826 635.287 1024 17.070 731137985130588032 731118160169584182 14078 +1 1 -Infinity -Infinity -411.361 1.000 1.000 61.354 C49H88O3 [M + H]+ C49H89O3+ RWYKMPIMCXNSFP InChI=1S/C49H88O3/c1-39(23-14-25-43(5)31-18-36-50)19-12-21-41(3)26-16-29-45(7)37-47-32-10-11-33-48(47)38-46(8)30-17-27-42(4)22-13-20-40(2)24-15-28-44(6)34-35-49(51)52-9/h10-11,32-33,36,39-46H,12-31,34-35,37-38H2,1-9H3 methyl 4,8,12,16-tetramethyl-17-[2-(2,6,10,14-tetramethyl-17-oxoheptadecyl)phenyl]heptadecanoate CC(CCCC(C)CCCC(C)CC1=CC=CC=C1CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(=O)OC)CCCC(C)CCC=O 18.500 163052485 COCONUT:(CNP0336803);SUPERNATURAL:(SN0337454);PUBCHEM:(163052485) 3145730 725.683 1024 17.073 731137974594496284 731118160211527226 14079 +1 1 0.819 0.819 -78.172 1.000 1.000 143.974 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 1025 17.075 731137989798848486 731118160303801922 14081 +1 1 0.006 0.006 -482.973 1.000 0.987 27.063 C48H86N2O2 [M + H]+ C48H87N2O2+ RIMJOWUDSUMKGC InChI=1S/C48H86N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-51-43-46-48(3,50-47(49-46)45-39-35-34-36-40-45)44-52-42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-36,39-40H,4-33,37-38,41-44H2,1-3H3 4-Methyl-4,5-bis(octadecoxymethyl)-2-phenylimidazole CCCCCCCCCCCCCCCCCCOCC1=NC(=NC1(C)COCCCCCCCCCCCCCCCCCC)C2=CC=CC=C2 19.100 69302671 PUBCHEM:(69302671) 2 723.677 1025 17.077 731137916910232771 731118160509322826 14083 +1 1 0.663 0.663 -108.177 1.000 1.000 194.271 C25H41NO [M + H]+ C25H42NO+ DEJQNSBBGWNWAE InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)26-23-20-18-21-24-26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-24H2,1H3 (5Z,8Z,11Z,14Z)-1-Piperidino-5,8,11,14-icosatetrene-1-one CCCCCC=CCC=CCC=CCC=CCCCC(=O)N1CCCCC1 7.100 101733921 PUBCHEM:(101733921) 2 372.327 1025 17.080 731137991862446064 731118160551265870 14084 +1 1 0.077 0.077 -534.949 1.000 1.000 40.776 C43H83NO5 [M + H]+ C43H84NO5+ MFPIKADAVWYTIK InChI=1S/C43H83NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-34-41(47)43(49)44-39(36-45)42(48)40(46)33-29-27-24-25-28-32-38-35-37(38)31-6-4-2/h27,29,37-42,45-48H,3-26,28,30-36H2,1-2H3,(H,44,49) Gracilamide A CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CC=CCCCCC1CC1CCCC)O)O)O 15.000 21778768;163006259;16059816;16091637;73228852 COCONUT:(CNP0280669);SUPERNATURAL:(SN0224335);MESH:(16059816);PUBCHEM:(21778768 163006259 16059816 16091637 73228852);LOTUS:(Q105162921);PUBMED:(null);KNAPSACK:(MFPIKADAVWYTIK-UHFFFAOYSA-N) 271581270 694.633 1025 17.080 731137993020074011 731118160589014610 14085 +1 1 0.073 0.073 -499.738 0.918 0.651 17.557 C42H63NO8 [M + H]+ C42H64NO8+ TYMNWMCNMIHOHP InChI=1S/C42H63NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20-21,26,29,31,33-36,44,47H,1,8-19,22-24,43H2,2-7H3 17-(4-amino-3-methylbutyl)-9,27-dihydroxy-6,10,13,27-tetramethyl-14-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)-22-methylidene-28,29,30-trioxapentacyclo[22.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷]triaconta-10,13-dien-18-one CC1CC23CCC4(O2)C(CCC(O4)CC(=C)CCCC(=O)C5(CCC(=C(C5C=C(C(CC1O3)O)C)C)C6C=C(C(=O)O6)C)CCC(C)CN)(C)O 4.000 21774400;102593591;162879356;165362893;73836268 COCONUT:(CNP0144928);SUPERNATURAL:(SN0363503);PUBCHEM:(21774400 102593591 162879356 165362893 73836268);DSSTox:(DTXSID501022181);LOTUS:(Q105267422) 137710534658 710.463 1025 17.081 731137937894335902 731118160668706394 14087 +1 1 0.059 0.059 -618.809 1.000 0.965 132.158 C40H59NO8 [M + H]+ C40H60NO8+ BRBGUWUGUQZTMQ InChI=1S/C40H59NO8/c1-23-12-14-31-25(3)33(42-35-39(31)29(23)16-18-37(5,44-35)46-48-39)20-27(22-41-28-10-8-7-9-11-28)21-34-26(4)32-15-13-24(2)30-17-19-38(6)45-36(43-34)40(30,32)49-47-38/h7-11,23-27,29-36,41H,12-22H2,1-6H3 N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propyl]aniline CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)CC(CC5C(C6CCC(C7C68C(O5)OC(CC7)(OO8)C)C)C)CNC9=CC=CC=C9)C 8.600 16099056;16121200 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16099056 16121200);PUBMED:(null) 16777282 682.432 1025 17.081 731138056014326269 731118160630957654 14086 +1 1 0.141 0.141 -336.528 1.000 1.000 22.014 C44H78N2O2 [M + H]+ C44H79N2O2+ GQRHYMAIYYTLJW InChI=1S/C44H78N2O2/c1-4-6-13-19-33-25-36(33)28-37-26-34(37)21-15-9-8-10-17-23-41(47)45-30-32(3)31-46-42(48)24-18-12-11-16-22-39-43-40(44(39)43)29-38-27-35(38)20-14-7-5-2/h32-40,43-44H,4-31H2,1-3H3,(H,45,47)(H,46,48) N-[2-methyl-3-[7-[4-[(2-pentylcyclopropyl)methyl]-2-bicyclo[1.1.0]butanyl]heptanoylamino]propyl]-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanamide CCCCCC1CC1CC2CC2CCCCCCCC(=O)NCC(C)CNC(=O)CCCCCCC3C4C3C4CC5CC5CCCCC 14.700 146331987 PUBCHEM:(146331987) 2 667.614 1025 17.085 731137938074690986 731118160744203874 14089 +1 1 0.073 0.073 -287.667 1.000 1.000 52.703 C29H39NO [M + H]+ C29H40NO+ QGOQGFAWRREGIL InChI=1S/C29H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30-27-28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26-27H2,1H3,(H,30,31) CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC1=CC=CC=C1 7.400 124003774;72191124;90008837 LIPIDMAPS:(LMFA08020335);PUBCHEM:(124003774 72191124 90008837) 2147483650 418.311 1025 17.085 731137938884191661 731118160781952614 14090 +1 1 0.236 0.236 -93.838 1.000 1.000 103.585 C21H39NO [M + H]+ C21H40NO+ VXMNUDFIHMERAX InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3 1-(piperidin-1-yl)hexadec-2-en-1-one CCCCCCCCCCCCCC=CC(=O)N1CCCCC1 7.800 53253850;75993195 COCONUT:(CNP0191143);SUPERNATURAL:(SN0402738);PUBCHEM:(53253850 75993195);LOTUS:(Q105298586 Q105298588);PUBMED:(null) 271581250 322.311 1025 17.088 731137926674572613 731118160823895658 14091 +1 1 0.118 0.118 -269.577 1.000 1.000 26.213 C42H78N2O2 [M + H]+ C42H79N2O2+ XGYGXUMNYXROTB InChI=1S/C42H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39-37-40(42(46)38-41(39)45)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,43,45H,3-36H2,1-2H3 3-Hydroxy-4-(octadecylamino)-6-octadecyliminocyclohexa-2,4-dien-1-one CCCCCCCCCCCCCCCCCCNC1=CC(=NCCCCCCCCCCCCCCCCCC)C(=O)C=C1O 17.200 139182133 PUBCHEM:(139182133) 2 643.614 1025 17.090 731137939148432822 731118160865838702 14092 +1 1 0.315 0.315 -92.305 1.000 1.000 67.787 C22H30O3 [M + H]+ C22H31O3+ QUYGEGSOVYMIEU InChI=1S/C22H30O3/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-20(22(24)25)13-14-21(19)23/h7,9,11,13-15,23H,5-6,8,10,12H2,1-4H3,(H,24,25) 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzoic acid CC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C 6.700 54248366;44559229;10914851 COCONUT:(CNP0328970);TeroMol:(TKC024751 TKC105886);SUPERNATURAL:(SN0315906);PUBCHEM:(54248366 44559229 10914851);LOTUS:(Q105228500 Q105228495 Q105228499 Q105228498);PUBMED:(null);KNAPSACK:(QUYGEGSOVYMIEU-UHFFFAOYSA-N) 279969874 343.227 1025 17.091 731137930927596874 731118160903587442 14093 +1 1 0.046 0.046 -596.621 1.000 0.472 229.943 C36H55NO7 [M + Na]+ C36H55NNaO7+ HCFFACVHPATNSM InChI=1S/C36H55NO7/c1-7-37-19-22(24(38)15-20(2)32(43)44)21(3)23-16-29(42)34(6)30-25(39)17-27-33(4,5)28(41)11-14-35(27)12-9-8-10-13-36(23,34)18-26(40)31(30)35/h15,21-25,27,29,37-39,42H,7-14,16-19H2,1-6H3,(H,43,44) 6-{4,7-dihydroxy-5,10,10-trimethyl-11,21-dioxopentacyclo[12.5.3.0¹,⁵.0⁶,²².0⁹,¹⁴]docos-6(22)-en-2-yl}-5-[(ethylamino)methyl]-4-hydroxy-2-methylhept-2-enoic acid CCNCC(C(C)C1CC(C2(C13CCCCCC45CCC(=O)C(C4CC(C2=C5C(=O)C3)O)(C)C)C)O)C(C=C(C)C(=O)O)O 1.400 162992754;162992755 COCONUT:(CNP0265799);TeroMol:(TKC184836);PUBCHEM:(162992754 162992755) 10485762 636.390 1025 17.091 731137956173112905 731118161000056442 14095 +1 1 0.572 0.572 -79.843 1.000 1.000 209.575 C28H40O3 [M + H]+ C28H41O3+ VBNYUEHMYJOEQJ InChI=1S/C28H40O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h10,13-14,18-19,30H,7-9,11-12,15-17H2,1-6H3 CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C=O)O 8.211 TeroMol:(TKC024567) 8388608 425.306 1025 17.092 731137949160236542 731118161054582398 14096 +1 1 0.016 0.016 -379.306 1.000 1.000 176.474 C30H47NO3 [M + H]+ C30H48NO3+ JXAQIRMTFVLMTK InChI=1S/C30H47NO3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31-34)26(3,4)21(27)10-13-29(22,28)7/h8,20-22,34H,9-18H2,1-7H3,(H,32,33) 3-(Hydroxyimino)-Olean-12-En-28-Oic Acid CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=NO)C5(C)C)C)C)C2C1)C)C(=O)O)C 7.400 9575173;75023047;5482098;162820578;44412168 COCONUT:(CNP0080649);TeroMol:(TKC088902 TKC103476 TKC156810 TKC156809);SUPERNATURAL:(SN0177616);PUBCHEM:(9575173 75023047 5482098 162820578 44412168);LOTUS:(Q105136482);PUBMED:(null) 279969858 470.364 1026 17.092 731137954801575474 731118161100719746 14097 +1 1 0.021 0.021 -535.185 1.000 1.000 21.382 C32H51NO3 [M + H]+ C32H52NO3+ OSJWUPILPXIQLP InChI=1S/C32H51NO3/c1-20(2)22-11-16-32(19-33-35)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(36-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h19,22-27,35H,1,9-18H2,2-8H3 3a-[(hydroxyimino)methyl]-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-yl acetate CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C=NO 9.000 42648544;124904307;124904308;124904309;124904310;163045526;163045527;163045528;163045529;163045530;163045531;163045532;163045533;156577105;3301711;46397512;12043479;132619023 COCONUT:(CNP0327586);TeroMol:(TKC149017 TKC082587 TKC149018 TKC149021 TKC149023 TKC149019 TKC149022 TKC149024 TKC149020);SUPERNATURAL:(SN0274016);PUBCHEM:(42648544 124904307 124904308 124904309 124904310 163045526 163045527 163045528 163045529 163045530 163045531 163045532 163045533 156577105 3301711 46397512 12043479 132619023);PUBMED:(null) 11534402 498.395 1026 17.092 731137932789867889 731118161138468486 14098 +1 1 -Infinity -Infinity -376.521 1.000 1.000 50.688 C32H64N4O6S [M + H]+ C32H65N4O6S+ ABLSDOFUGPCKQA InChI=1S/C32H64N4O6S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-32(39)42-28-31(34-29(2)37)27-35(30(3)38)43(40,41)26-23-25-36(4,5)6/h31H,7-28H2,1-6H3,(H-,33,34,37,39)/p+1 3-[[2-Acetamido-3-(octadecylcarbamoyloxy)propyl]-acetylsulfamoyl]propyl-trimethylazanium CCCCCCCCCCCCCCCCCCNC(=O)OCC(CN(C(=O)C)S(=O)(=O)CCC[N+](C)(C)C)NC(=O)C 7.600 14834897 PUBCHEM:(14834897) 2 633.463 1026 17.093 731137956965836383 731118161218160270 14100 +1 1 0.034 0.034 -125.613 1.000 1.000 182.519 C12H14O3 [M + H]+ C12H15O3+ XWTZKGVORJIFAF InChI=1S/C12H14O3/c1-8-3-4-9(2)10(7-8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15) 4-(2,5-Dimethylphenyl)-4-oxobutanoic acid CC1=CC(=C(C=C1)C)C(=O)CCC(=O)O 1.800 6922815;220095 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(6922815 220095);DSSTox:(DTXSID70277444);PUBMED:(null) 137506062402 207.102 1026 17.093 731138013328894178 731118161180411530 14099 +1 1 0.646 0.646 -82.745 1.000 1.000 123.912 C23H45NO [M + H]+ C23H46NO+ AXELDFASZAHKFD InChI=1S/C23H45NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h12-13H,3-11,14-22H2,1-2H3,(H,24,25) N-pentyloctadec-9-enamide CCCCCCCCC=CCCCCCCCC(=O)NCCCCC 8.800 154109316;139961885 PUBCHEM:(154109316 139961885) 2 352.358 1026 17.094 731138030504569180 731118161260103314 14101 +1 1 0.013 0.013 -336.308 1.000 0.997 183.254 C37H59NO7 [M + Na]+ C37H59NNaO7+ RFVXOOQVJLWYBG InChI=1S/C37H59NO7/c1-22(39)43-32(34(4,5)40)27-9-7-25-28(44-27)17-26-24-8-10-29-33(2,3)30(45-31-18-38(15-16-42-31)23-19-41-20-23)11-12-37(29)21-36(24,37)14-13-35(25,26)6/h23-32,40H,7-21H2,1-6H3 [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate CC(=O)OC(C1CCC2C(O1)CC3C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7CN(CCO7)C8COC8)C)C(C)(C)O 5.800 144247338;144247449;144551375 PUBCHEM:(144247338 144247449 144551375) 2 652.422 1026 17.098 731137963857077934 731118161297852054 14102 +1 1 0.079 0.079 -325.802 0.776 0.024 33.563 C36H42O9 [M + H]+ C36H43O9+ BCOWUFPLIGMBRU InChI=1S/C36H42O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(38)40-6)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)44-24/h7-13,17,23-27,30-32H,14-16,18H2,1-6H3 14-(acetyloxy)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl benzoate CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)CC(=O)OC)C 4.400 162853645;162853646 COCONUT:(CNP0116322);TeroMol:(TKC061666);SUPERNATURAL:(SN0021906);PUBCHEM:(162853645 162853646) 11534338 619.292 1026 17.103 731138037249010083 731118161339795098 14103 +1 1 0.264 0.264 -305.946 1.000 1.000 43.607 C28H45NO3 [M + H]+ C28H46NO3+ MIMKTVPFFMZJLS InChI=1S/C28H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,21-23,30H,3-6,9,12-20,24H2,1-2H3,(H,29,31) N-[(4-hydroxy-3-methoxyphenyl)methyl]icosa-11,14-dienamide CCCCCC=CCC=CCCCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 8.500 20265101;54074094;24837766 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(20265101 54074094 24837766) 67108866 444.348 1026 17.108 731137964695938745 731118161377543838 14104 +1 1 0.010 0.010 -309.646 1.000 0.818 28.643 C46H82N2O2 [M + H]+ C46H83N2O2+ JOTXKXYZCCEKIN InChI=1S/C46H82N2O2/c1-5-9-13-17-21-23-27-31-35-39(33-29-25-19-15-11-7-3)37-41-43-44(46(50)47-41)42(48-45(43)49)38-40(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-40H,5-38H2,1-4H3 1,4-Bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione CCCCCCCCCCC(CCCCCCCC)CC1=NC(=O)C2=C1C(=O)N=C2CC(CCCCCCCC)CCCCCCCCCC 19.500 155773922 PUBCHEM:(155773922) 2 695.645 1027 17.111 731138013593135352 731118161436264098 14105 +1 1 0.047 0.047 -379.372 0.996 0.119 35.896 C44H82N2O2 [M + H]+ C44H83N2O2+ LBXUPROVHPHXNO InChI=1S/C44H82N2O2/c1-6-10-14-18-22-26-32-45(33-27-23-19-15-11-7-2)42(47)37-41(44-31-30-40(38-44)36-39(44)5)43(48)46(34-28-24-20-16-12-8-3)35-29-25-21-17-13-9-4/h30-31,39-41H,6-29,32-38H2,1-5H3 2-(6-methyl-1-bicyclo[2.2.1]hept-2-enyl)-N,N,N',N'-tetraoctylbutanediamide CCCCCCCCN(CCCCCCCC)C(=O)CC(C(=O)N(CCCCCCCC)CCCCCCCC)C12CC(CC1C)C=C2 15.200 141218629 PUBCHEM:(141218629) 2 671.645 1027 17.114 731138030684924260 731118161474012838 14106 +1 1 0.483 0.483 -119.538 1.000 1.000 164.985 C24H41NO [M + H]+ C24H42NO+ UFBCBSNKWKPSRJ InChI=1S/C24H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)25-23-6-4-2/h9-10,12-13,15-16,18-19H,3-8,11,14,17,20-23H2,1-2H3,(H,25,26) N-butyl arachidonoyl amine CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC 7.300 5283396 CHEBI:(187578);LIPIDMAPS:(LMFA08020011);PUBCHEM:(5283396);PUBMED:(null) 2147483746 360.327 1027 17.117 731138014817872125 731118161524344490 14107 +1 1 0.307 0.307 -105.476 1.000 1.000 63.646 C36H72N2O2 [M + H]+ C36H73N2O2+ SZGPFAUSYCHCEX InChI=1S/C36H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)37-33-34-38-36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,37,39)(H,38,40) N,N'-Ethylenebisheptadecanamide CCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCC 14.600 22065407 PUBCHEM:(22065407) 2 565.568 1027 17.122 731138015061141762 731118161566287534 14108 +1 1 0.080 0.080 -667.327 1.000 1.000 105.205 C39H55NO8 [M + H]+ C39H56NO8+ YTJXYJXGIDJPMY InChI=1S/C39H55NO8/c1-22-30-24-10-15-39(45)33(30)48-31(22)32(42)36(4,43)37(12-6-8-28(24)40-39)16-17-38(44)26-21-29(41)27-20-23(47-19-7-18-46-5)9-13-34(27,2)25(26)11-14-35(37,38)3/h10,15,21-25,27-28,30-33,40,42-45H,7-9,11,13-14,16-20H2,1-5H3 3a,5',12',13'-tetrahydroxy-7-(3-methoxypropoxy)-9a,11a,12',17'-tetramethyl-2,3,3a,5,5a,6,7,8,9,9a,9b,10,11,11a-tetradecahydro-15'-oxa-6'-azaspiro[cyclopenta[a]phenanthrene-1,11'-tetracyclo[12.2.1.0²,⁷.0⁵,¹⁶]heptadecan]-3'-en-9'-yn-5-one CC1C2C3C=CC4(C2OC1C(C(C5(CCC6(C5(CCC7C6=CC(=O)C8C7(CCC(C8)OCCCOC)C)C)O)C#CCC3N4)(C)O)O)O 1.800 163102264;163102265 COCONUT:(CNP0422755);SUPERNATURAL:(SN0459716);PUBCHEM:(163102264 163102265) 3145730 666.402 1027 17.123 731137978432284472 731118161608230578 14109 +1 1 0.134 0.134 -228.424 1.000 1.000 16.709 C24H41NO [M + Na]+ C24H41NNaO+ NJBAXYMEHZHFBW InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h14-18,21H,2-13,19-20,22-23H2,1H3 Icosatrienoic acid pyrrolidide CCCCCCCCCCCCCC=CC=CC=CC(=O)N1CCCC1 8.700 129853965 PUBCHEM:(129853965) 2 382.309 1028 17.131 731137932764702060 731118161645979318 14110 +1 1 0.575 0.575 -109.152 1.000 1.000 125.408 C22H41NO [M + H]+ C22H42NO+ IFKWZSQQTLFBSS InChI=1S/C22H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)23-21-6-4-2/h4,12-13H,2-3,5-11,14-21H2,1H3,(H,23,24) (Z)-N-but-3-enyloctadec-9-enamide CCCCCCCCC=CCCCCCCCC(=O)NCCC=C 8.100 118625996;118625997;56997008 PUBCHEM:(118625996 118625997 56997008) 2 336.327 1028 17.132 731138015291828483 731118161687922362 14111 +1 1 0.306 0.306 -153.338 1.000 1.000 89.060 C23H43NO2 [M + H]+ C23H44NO2+ SJZSLZDOZDKKND InChI=1S/C23H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h15-16,19,25H,3-14,17-18,20-21H2,1-2H3,(H,24,26) Semiplenamide A CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCO 7.700 85128014;10384247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0191590);LIPIDMAPS:(LMFA08040066);SUPERNATURAL:(SN0347617);PUBCHEM:(85128014 10384247);DSSTox:(DTXSID301334289);LOTUS:(Q104197370 Q77425345);PUBMED:(null);KNAPSACK:(SJZSLZDOZDKKND-UHFFFAOYSA-N) 139874795602 366.337 1028 17.135 731138015891613957 731118161729865406 14112 +1 1 0.107 0.107 -489.595 1.000 1.000 32.275 C47H84N2O2 [M + H]+ C47H85N2O2+ QYXQEGJRIIXUNQ InChI=1S/C47H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41-49(46(50)47(51)40-39-45(48)43-37-33-34-38-44(43)47)42-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-39,51H,3-32,35-36,40-42,48H2,1-2H3 4-amino-1-hydroxy-N,N-dioctadecyl-2H-naphthalene-1-carboxamide CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C1(CC=C(C2=CC=CC=C21)N)O 18.100 20841950 NORMAN:(NS00055758);PUBCHEM:(20841950) 262146 709.661 1028 17.138 731138029703457094 731118161847305926 14114 +1 1 0.542 0.542 -94.088 1.000 1.000 139.251 C23H41NO [M + H]+ C23H42NO+ UERAZPOYTMCFJX InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h9-10,17,20H,2-8,11-16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,9-dien-1-one CCCCCCCCC=CCCCCCC=CC(=O)N1CCCCC1 7.900 162860805 COCONUT:(CNP0123834);SUPERNATURAL:(SN0368410);PUBCHEM:(162860805);LOTUS:(Q105271080 Q105271078) 271581186 348.327 1028 17.139 731138030181607765 731118161885054666 14116 +1 1 0.055 0.055 -570.391 1.000 1.000 29.438 C30H45NO3 [M + H]+ C30H46NO3+ UOCRCGASDRJYPD InChI=1S/C30H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h6-7,9-10,12-13,15-16,22-23,26,32-33H,2-5,8,11,14,17-21,24-25H2,1H3,(H,31,34) Docosatetra-7Z,10Z,13Z,16Z-enoyl dopamine CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 8.400 16759350 LIPIDMAPS:(LMFA08020274);PUBCHEM:(16759350);PUBMED:(null) 2147483714 468.348 1028 17.139 731138018861181203 731118161926997710 14117 +1 1 0.149 0.149 -372.820 1.000 1.000 97.671 C43H85NO5 [M + H]+ C43H86NO5+ VZKOPSOGUBOUJU InChI=1S/C43H85NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(48)43(49)44-40(38-45)41(47)37-36-39(46)34-32-30-28-26-14-12-10-8-6-4-2/h36-37,39-42,45-48H,3-35,38H2,1-2H3,(H,44,49) N-(2-Hydroxypentacosanoyl)-6-hydroxysphingosine CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C=CC(CCCCCCCCCCCC)O)O)O 15.500 100947579 LIPIDMAPS:(LMSP02010184);PUBCHEM:(100947579) 2147483650 696.649 1028 17.140 731137981301188430 731118161964746450 14118 +1 1 0.106 0.106 -418.897 1.000 1.000 91.993 C29H45NO3 [M + H]+ C29H46NO3+ DXWZPQRKPXFQGC InChI=1S/C29H45NO3/c1-20(9-14-28(33)30-16-5-4-6-17-30)25-12-13-26-22(8-7-15-29(25,26)3)10-11-23-18-24(31)19-27(32)21(23)2/h10-11,20,24-27,31-32H,2,4-9,12-19H2,1,3H3 4-{4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-octahydro-1H-inden-1-yl}-1-(piperidin-1-yl)pentan-1-one CC(CCC(=O)N1CCCCC1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C 4.500 74089850;9955662;129837186;23724891;90919112;91300035;91388913;73946704 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0074744);CHEBI:(137136);LIPIDMAPS:(LMST03020681);SUPERNATURAL:(SN0078433);MESH:(9955662);PUBCHEM:(74089850 9955662 129837186 23724891 90919112 91300035 91388913 73946704);PUBMED:(null) 2167406694 456.348 1029 17.145 731137960631658100 731118162103158494 14121 +1 1 0.151 0.626 -163.485 1.000 1.000 126.317 C28H46O2 [M + H]+ C28H47O2+ UGGWLEJOHZBWFT InChI=1S/C28H46O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h16,18-22,29H,8-15,17H2,1-7H3 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-chromen-6-ol CC1=CC(=C(C2=C1OC(C=C2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O 10.300 21578598;163024975;11384452;12132872 COCONUT:(CNP0302369);TeroMol:(TKC026875);SUPERNATURAL:(SN0369632);PUBCHEM:(21578598 163024975 11384452 12132872) 11534338 415.358 1029 17.153 731137962347128465 731118162166073058 14122 +1 2 0.004 0.004 -139.397 0.271 0.271 45.904 C24H50NO2P [M + H]+ C24H51NO2P+ IWBABYWITYRMIY InChI=1S/C24H50NO2P/c1-21(2)15-9-7-12-18-24(27-28(25)26,20-14-11-17-23(5)6)19-13-8-10-16-22(3)4/h21-23,25H,7-20H2,1-6H3 [2,14-Dimethyl-8-(5-methylhexyl)pentadecan-8-yl]oxy-imino-oxidophosphanium CC(C)CCCCCC(CCCCCC(C)C)(CCCCC(C)C)O[P+](=N)[O-] 10.700 141461749 PUBCHEM:(141461749) 2 416.364 1029 17.154 731137939962127803 731118162212210406 14123 +1 1 0.045 0.045 -142.531 1.000 1.000 26.571 C28H46O3 [M + Na]+ C28H46NaO3+ SUUQQKHQTOSJCI InChI=1S/C28H46O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h6,11-12,19,23-26,29-31H,7-10,13-18H2,1-5H3 (1R,3R)-5-[2-[(7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-ethylidenecyclohexane-1,3-diol CC=C1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC1O)O 5.000 101096994;9845601;10113545;60115216;90691236;10950060;10972055;91188621;44341599;44341838 CHEBI:(185599);LIPIDMAPS:(LMST03020628 LMST03020629);PUBCHEM:(101096994 9845601 10113545 60115216 90691236 10950060 10972055 91188621 44341599 44341838);PUBMED:(null) 2147483746 453.335 1029 17.156 731137940780017098 731118162270930666 14124 +1 1 0.006 0.006 -488.326 1.000 1.000 60.926 C48H86N2O2 [M + H]+ C48H87N2O2+ RIMJOWUDSUMKGC InChI=1S/C48H86N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-51-43-46-48(3,50-47(49-46)45-39-35-34-36-40-45)44-52-42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-36,39-40H,4-33,37-38,41-44H2,1-3H3 4-Methyl-4,5-bis(octadecoxymethyl)-2-phenylimidazole CCCCCCCCCCCCCCCCCCOCC1=NC(=NC1(C)COCCCCCCCCCCCCCCCCCC)C2=CC=CC=C2 19.100 69302671 PUBCHEM:(69302671) 2 723.677 1029 17.156 731137940914234831 731118162312873710 14125 +1 1 0.513 0.513 -125.303 1.000 1.000 186.540 C28H46O3 [M + H]+ C28H47O3+ BJJRQELAOBGZAP InChI=1S/C28H46O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-28(6)17-15-24-18-26(30)23(5)25(19-29)27(24)31-28/h18-22,30H,7-17H2,1-6H3 6-Hydroxy-2,7-dimethyl-2-(4,8,12-trimethyltridecyl)chroman-8-carbaldehyde CC1=C(C=C2CCC(OC2=C1C=O)(C)CCCC(C)CCCC(C)CCCC(C)C)O 9.400 87217200 BloodExposome:(87217200);PUBCHEM:(87217200);PUBMED:(null) 4194370 431.353 1030 17.159 731137944965932508 731118162371593970 14126 +1 1 0.916 0.916 -263.283 0.997 0.934 30.950 C45H82N2O2 [M + H]+ C45H83N2O2+ HXACBUVJOAPUJG InChI=1S/C45H82N2O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-45(49)47-43-42-46-44(48)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h3-21,26-43H2,1-2H3,(H,46,48)(H,47,49) N-Octadecanoyl-N'-(1-oxo-10,12-pentacosadiyne-1-yl)ethane-1,2-diamine CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC 17.600 102309127 PUBCHEM:(102309127) 2 683.645 1030 17.159 731137945267922406 731118162417731318 14127 +1 1 0.079 0.079 -235.275 1.000 1.000 76.656 C29H39NO [M + H]+ C29H40NO+ QGOQGFAWRREGIL InChI=1S/C29H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30-27-28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26-27H2,1H3,(H,30,31) CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC1=CC=CC=C1 7.400 124003774;72191124;90008837 LIPIDMAPS:(LMFA08020335);PUBCHEM:(124003774 72191124 90008837) 2147483650 418.311 1030 17.161 731137956840007253 731118162459674362 14128 +1 1 0.750 0.871 -37.748 1.000 1.000 142.545 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 1030 17.162 731137950703740441 731118162547754754 14130 +1 1 0.693 0.701 -19.515 1.000 1.000 221.520 C24H43NO [M + H]+ C24H44NO+ GQCWFFNZERNJJC InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h8-9,18-21,23H,4-7,10-17,22H2,1-3H3,(H,25,26) N-Isobutyl-(2E,4E,14Z)-Eicosatrienamide CCCCCC=CCCCCCCCCC=CC=CC(=O)NCC(C)C 8.900 85114799;91697634;10338645 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0186388);HMDB:(HMDB0032032);SUPERNATURAL:(SN0112399);FooDB:(FDB008732);PUBCHEM:(85114799 91697634 10338645);DSSTox:(DTXSID301280195);LOTUS:(Q76415474 Q105015307);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138297737290 362.342 1030 17.164 731137952062694944 731118162635835146 14132 +1 1 0.956 0.956 -60.664 1.000 1.000 200.109 C26H45NO [M + H]+ C26H46NO+ JBUGFEGELNEMER InChI=1S/C26H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25(2)3/h16-23,25H,4-15,24H2,1-3H3,(H,27,28) (2E,4E,6E,8E)-N-(2-methylpropyl)docosa-2,4,6,8-tetraenamide CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)NCC(C)C 10.000 66557989 PUBCHEM:(66557989) 2 388.358 1030 17.164 731137963618002601 731118162677778190 14133 +1 1 0.008 0.011 -396.455 0.728 0.959 28.337 C42H85NO5 [M + H]+ C42H86NO5+ JVFPQZFBKLDADB InChI=1S/C42H85NO5/c1-4-5-6-7-8-9-22-25-28-31-34-39(45)41(47)38(36-44)43-42(48)40(46)35-32-29-26-23-20-18-16-14-12-10-11-13-15-17-19-21-24-27-30-33-37(2)3/h37-41,44-47H,4-36H2,1-3H3,(H,43,48) 2-hydroxy-24-methyl-N-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanamide CCCCCCCCCCCCC(C(C(CO)NC(=O)C(CCCCCCCCCCCCCCCCCCCCCC(C)C)O)O)O 15.500 15508085;162944215 COCONUT:(CNP0214607);SUPERNATURAL:(SN0176202);PUBCHEM:(15508085 162944215);LOTUS:(Q105135679) 271581186 684.649 1030 17.167 731137981431211862 731118162719721234 14134 +1 1 0.036 0.036 -444.858 1.000 1.000 58.060 C32H56N2O2 [M + H]+ C32H57N2O2+ HIHOWBSBBDRPDW InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35) DC-Chol CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C 9.000 21954319;144341150;144341151;67322112;163302421;53878780;58107892;137795031;66634432;140612841;126969026;10098705;99566527;60123958;115234;71110855;44330322 PUBCHEMANNOTATIONBIO:(null);HMDB:(HMDB0250891);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);BloodExposome:(21954319 67322112 115234 137795264 126969026 16219102 71110855);MESH:(115234);PUBCHEM:(21954319 144341150 144341151 67322112 163302421 53878780 58107892 137795031 66634432 140612841 126969026 10098705 99566527 60123958 115234 71110855 44330322);DSSTox:(DTXSID80929700);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 137560588366 501.442 1030 17.168 731137952838641189 731118162774247190 14135 +1 1 0.116 0.116 -280.517 1.000 0.999 13.648 C42H78N2O2 [M + H]+ C42H79N2O2+ XGYGXUMNYXROTB InChI=1S/C42H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39-37-40(42(46)38-41(39)45)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,43,45H,3-36H2,1-2H3 3-Hydroxy-4-(octadecylamino)-6-octadecyliminocyclohexa-2,4-dien-1-one CCCCCCCCCCCCCCCCCCNC1=CC(=NCCCCCCCCCCCCCCCCCC)C(=O)C=C1O 17.200 139182133 PUBCHEM:(139182133) 2 643.614 1030 17.174 731137974795822882 731118162816190234 14136 +1 1 0.444 0.444 -108.058 1.000 1.000 90.731 C21H39NO [M + H]+ C21H40NO+ UAHKJTAJNWDPOC InChI=1S/C21H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)22-20-4-2/h4,11-12H,2-3,5-10,13-20H2,1H3,(H,22,23) N-Allyloleic amide CCCCCCCCC=CCCCCCCCC(=O)NCC=C 7.700 5894025;10805746;277328 PUBCHEM:(5894025 10805746 277328);PUBMED:(null) 66 322.311 1031 17.176 731137956361856595 731118162870716190 14137 +1 1 0.013 0.068 -445.688 1.000 1.000 39.577 C41H83NO5 [M + H]+ C41H84NO5+ LXCDJSOYWPJYDC InChI=1S/C41H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-40,43-46H,3-36H2,1-2H3,(H,42,47) (2S, 3S, 4R)-2-[(2'R)-2'-Hydroxytricosanoylamino]-1, 3, 4-Octadecanetriol CCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O 15.300 91820212;25200791;10699639 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0286101);HMDB:(HMDB0035470);METACYC:(CPD-8457);LIPIDMAPS:(LMSP02030067);SUPERNATURAL:(SN0217788);FooDB:(FDB014155);PUBCHEM:(91820212 25200791 10699639);LOTUS:(Q77513823);PUBCHEMANNOTATIONDRUG:(null) 3006269450 670.633 1031 17.191 731137953480369705 731118162916853538 14138 +1 1 0.204 0.204 -293.045 1.000 1.000 38.688 C44H80N2O2 [M + H]+ C44H81N2O2+ IEKVVQFZPUEBJO InChI=1S/C44H80N2O2/c1-4-6-14-20-35-26-39(35)30-41-28-37(41)22-16-10-8-12-18-24-43(47)45-32-34(3)33-46-44(48)25-19-13-9-11-17-23-38-29-42(38)31-40-27-36(40)21-15-7-5-2/h34-42H,4-33H2,1-3H3,(H,45,47)(H,46,48) N-[2-methyl-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanoylamino]propyl]-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanamide CCCCCC1CC1CC2CC2CCCCCCCC(=O)NCC(C)CNC(=O)CCCCCCCC3CC3CC4CC4CCCCC 15.500 146331850 PUBCHEM:(146331850) 2 669.630 1032 17.194 731138029841869139 731118162958796582 14139 +1 1 0.405 0.405 -208.384 0.896 0.465 29.625 C37H72O7 [M + Na]+ C37H72NaO7+ RYDJHVOAPIRHHI InChI=1S/C37H72O7/c1-5-9-13-17-21-25-34(26-22-18-14-10-6-2)43-36(39)31-41-29-33(38)30-42-32-37(40)44-35(27-23-19-15-11-7-3)28-24-20-16-12-8-4/h33-35,38H,5-32H2,1-4H3 Pentadecan-8-yl 2-[2-hydroxy-3-(2-oxo-2-pentadecan-8-yloxyethoxy)propoxy]acetate CCCCCCCC(CCCCCCC)OC(=O)COCC(COCC(=O)OC(CCCCCCC)CCCCCCC)O 13.000 166055335 PUBCHEM:(166055335) 2 651.518 1032 17.198 731137953887217197 731118163000739626 14140 +1 1 0.663 0.663 -38.818 1.000 1.000 178.799 C22H41NO [M + H]+ C22H42NO+ QQCGKIZHTJLRNN InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24) N-Isobutyl-(2E,4E)-Octadecadienamide CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C 8.700 9974234;101713141;56633806 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0316621);HMDB:(HMDB0031678 HMDB0302880);CHEBI:(165576);LIPIDMAPS:(LMFA08020200 LMFA08020207);SUPERNATURAL:(SN0312159);FooDB:(FDB006647 FDB008338);PUBCHEM:(9974234 101713141 56633806);DSSTox:(DTXSID10718144 DTXSID701016819);LOTUS:(Q82656358 Q105225737 Q76810073 Q105225735);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140445220970 336.327 1032 17.201 731137954109515312 731118163038488366 14141 +1 1 0.066 0.066 -591.255 1.000 0.947 162.473 C40H59NO8 [M + H]+ C40H60NO8+ BRBGUWUGUQZTMQ InChI=1S/C40H59NO8/c1-23-12-14-31-25(3)33(42-35-39(31)29(23)16-18-37(5,44-35)46-48-39)20-27(22-41-28-10-8-7-9-11-28)21-34-26(4)32-15-13-24(2)30-17-19-38(6)45-36(43-34)40(30,32)49-47-38/h7-11,23-27,29-36,41H,12-22H2,1-6H3 N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propyl]aniline CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)CC(CC5C(C6CCC(C7C68C(O5)OC(CC7)(OO8)C)C)C)CNC9=CC=CC=C9)C 8.600 16099056;16121200 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16099056 16121200);PUBMED:(null) 16777282 682.432 1032 17.201 731137992378345475 731118163080431410 14142 +1 1 0.037 0.037 -329.018 1.000 1.000 249.621 C38H68N4O3 [M + H]+ C38H69N4O3+ JVTZCQBNIYPZGI InChI=1S/C38H68N4O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41(35-31-32-36(42(43)44)38-37(35)39-45-40-38)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30,33-34H2,1-2H3 4-Benzofurazanamine, N,N-dihexadecyl-7-nitro- CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C1=CC=C(C2=NON=C12)[N+](=O)[O-] 16.600 3082824 MESH:(3082824);PUBCHEM:(3082824);DSSTox:(DTXSID70151699);PUBMED:(null) 137438953542 629.536 1032 17.201 731137995708622885 731118163118180150 14143 +1 1 0.194 0.194 -422.848 1.000 1.000 80.331 C29H45NO3 [M + H]+ C29H46NO3+ DXWZPQRKPXFQGC InChI=1S/C29H45NO3/c1-20(9-14-28(33)30-16-5-4-6-17-30)25-12-13-26-22(8-7-15-29(25,26)3)10-11-23-18-24(31)19-27(32)21(23)2/h10-11,20,24-27,31-32H,2,4-9,12-19H2,1,3H3 4-{4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-octahydro-1H-inden-1-yl}-1-(piperidin-1-yl)pentan-1-one CC(CCC(=O)N1CCCCC1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C 4.500 74089850;9955662;129837186;23724891;90919112;91300035;91388913;73946704 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0074744);CHEBI:(137136);LIPIDMAPS:(LMST03020681);SUPERNATURAL:(SN0078433);MESH:(9955662);PUBCHEM:(74089850 9955662 129837186 23724891 90919112 91300035 91388913 73946704);PUBMED:(null) 2167406694 456.348 1032 17.208 731138006487984293 731118163160123194 14144 +1 1 0.048 0.048 -458.331 0.957 0.840 9.605 C30H45NO14 [M + H]+ C30H46NO14+ IYXLJJNFZAPSDK InChI=1S/C30H45NO14/c1-2-20-27(45-28-24(35)30(40,41)23(34)22(15-33)44-28)42-16-21(26(38)43-19-6-4-3-5-7-19)29(20,39)9-8-17-12-18(25(36)37)14-31(13-17)10-11-32/h2,8-9,16-20,22-24,27-28,32-35,39-41H,1,3-7,10-15H2,(H,36,37) 5-[2-[5-Cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate C=CC1C(OC=C(C1(C=CC2CC(CN(C2)CCO)C(=O)O)O)C(=O)OC3CCCCC3)OC4C(C(C(C(O4)CO)O)(O)O)O -3.100 162974150;162974151;162974152;162974153 COCONUT:(CNP0245811);PUBCHEM:(162974150 162974151 162974152 162974153) 2097154 644.293 1033 17.209 731138016059386121 731118163202066238 14145 +1 1 0.040 0.059 -349.334 1.000 0.947 24.575 C36H44O9 [M + Na]+ C36H44NaO9+ QCDUZQJTCDFJLU InChI=1S/C36H44O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(40-6)44-24)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)38/h7-13,17,23-28,30-32,38H,14-16,18H2,1-6H3 1-Benzoylnimbolinin C CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)O)C)OC 4.300 53493834;76046910 COCONUT:(CNP0080186);TeroMol:(TKC058288);SUPERNATURAL:(SN0301385);PUBCHEM:(53493834 76046910);LOTUS:(Q105218171);PUBMED:(null) 279969858 643.290 1033 17.211 731137957632730730 731118163239814978 14146 +1 2 0.057 0.057 -741.381 0.327 0.990 35.670 C41H42N4O6S2 [M + K]+ C41H42KN4O6S2+ IRHOMWWFQCEXGY InChI=1S/C41H42N4O6S2/c1-5-21(2)39(48)51-40(3)16-24-8-6-7-23-12-32-38-28(37(23)43-4)19-45(38)34(46)13-26-18-44-33(42)14-27(26)36(29(24)20-52-53-32)41(40)17-25-11-22-9-10-35(47)49-30(22)15-31(25)50-41/h5,9-11,14-15,18,23,28,32,36-38,43H,8,12-13,16-17,19-20H2,1-4H3,(H2,42,44) 11'-amino-16'-methyl-2'-(methylamino)-6',7-dioxo-3,7-dihydro-21',22'-dithia-5',10'-diazaspiro[furo[3,2-g]chromene-2,15'-hexacyclo[16.6.3.1³,⁵.0⁴,²³.0⁸,¹³.0¹⁴,¹⁹]octacosane]-8'(13'),9',11',18'-tetraen-25'-yn-16'-yl 2-methylbut-2-enoate CC=C(C)C(=O)OC1(CC2=C3CSSC4CC(C#CC2)C(C5C4N(C5)C(=O)CC6=CN=C(C=C6C3C17CC8=C(O7)C=C9C(=C8)C=CC(=O)O9)N)NC)C 3.500 162909273;162909274 COCONUT:(CNP0177952);SUPERNATURAL:(SN0153231);PUBCHEM:(162909273 162909274) 3145730 789.220 1033 17.211 731138029753788745 731118163277563718 14147 +1 1 0.131 0.164 -319.279 1.000 0.978 50.263 C36H44O9 [M + H]+ C36H45O9+ QCDUZQJTCDFJLU InChI=1S/C36H44O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(40-6)44-24)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)38/h7-13,17,23-28,30-32,38H,14-16,18H2,1-6H3 1-Benzoylnimbolinin C CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)O)C)OC 4.300 53493834;76046910 COCONUT:(CNP0080186);TeroMol:(TKC058288);SUPERNATURAL:(SN0301385);PUBCHEM:(53493834 76046910);LOTUS:(Q105218171);PUBMED:(null) 279969858 621.307 1033 17.215 731137962091275910 731118163436947282 14150 +1 1 0.047 0.047 -728.839 0.993 0.974 65.217 C34H47NO7 [M + K]+ C34H47KNO7+ NLNOPPFLYVBDIB InChI=1S/C34H47NO7/c1-4-6-7-10-21-11-8-12-22(15-21)16-23-17-26(28(38)5-2)35-14-9-13-29-30(27(35)18-23)24(19-36)32(41-29)33-31(40-3)25(20-37)34(39)42-33/h8,11-13,15,23-24,26-28,30,36-38H,4-7,9-10,14,16-20H2,1-3H3 3-(hydroxymethyl)-5-[3-(hydroxymethyl)-11-(1-hydroxypropyl)-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.0²,⁶]tetradec-6-en-4-ylidene]-4-methoxy-2,5-dihydrofuran-2-one CCCCCC1=CC(=CC=C1)CC2CC3C4C(C(=C5C(=C(C(=O)O5)CO)OC)OC4=CCCN3C(C2)C(CC)O)CO 5.100 162794483;162794484;162794485 COCONUT:(CNP0008742);SUPERNATURAL:(SN0248849);PUBCHEM:(162794483 162794484 162794485) 3145730 620.300 1033 17.216 731138006085331097 731118163483084630 14151 +1 2 0.055 0.055 -452.518 0.410 0.227 43.745 C32H45N3O8 [M + Na]+ C32H45N3NaO8+ BMVOZLNYIKNSKD InChI=1S/C32H45N3O8/c1-9-13-34-26-22-14-17(2)15-24(42-8)27(36)19(4)16-20(5)30(43-32(33)40)23(41-7)12-10-11-18(3)31(39)35-25(29(22)38)21(6)28(26)37/h9-12,16-17,19,23-24,27,30,34,36H,1,13-15H2,2-8H3,(H2,33,40)(H,35,39) [(3R,5S,6R,7R,12E)-5,11-dimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)NCC=C)C)C)OC)OC(=O)N)C)C)O)OC 3.000 137348325;140657835;70701290;139033325;117653415;117653416;117653417 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(137348325 140657835 70701290 139033325 117653415 117653416 117653417);PUBMED:(null) 16777282 622.311 1033 17.217 731137981594789724 731118163583747934 14153 +1 1 0.317 0.317 -99.101 1.000 1.000 137.896 C23H41NO [M + H]+ C23H42NO+ UERAZPOYTMCFJX InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h9-10,17,20H,2-8,11-16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,9-dien-1-one CCCCCCCCC=CCCCCCC=CC(=O)N1CCCCC1 7.900 162860805 COCONUT:(CNP0123834);SUPERNATURAL:(SN0368410);PUBCHEM:(162860805);LOTUS:(Q105271080 Q105271078) 271581186 348.327 1033 17.219 731137974451889944 731118163717965666 14154 +1 1 0.117 0.178 -379.281 1.000 0.987 66.293 C37H44O11 [M + H]+ C37H45O11+ SLJNSLIEGINNEE InChI=1S/C37H44O11/c1-19-27(42)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26,28-29,32-35H,2,17-18H2,1,3-9H3 Taxinine B CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1=O)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C 4.100 163064474;163064475;5321704;10055179;129316530;78385540;133562829;132586899 COCONUT:(CNP0355267);NORMAN:(NS00093874);TeroMol:(TKC197874 TKC094911 TKC094909 TKC197875 TKC014642);SUPERNATURAL:(SN0348721);PUBCHEM:(163064474 163064475 5321704 10055179 129316530 78385540 133562829 132586899);LOTUS:(Q110077653 Q104247055 Q105255355);PUBMED:(null);KNAPSACK:(SLJNSLIEGINNEE-UHFFFAOYSA-N) 280232018 665.297 1033 17.224 731138050058414569 731118163835406182 14157 +1 1 0.040 0.058 -455.372 1.000 0.974 79.906 C34H49NO4 [M + H]+ C34H50NO4+ HWWNKOPGLSAYEI InChI=1S/C34H49NO4/c1-22(2)8-6-9-23(3)29-14-15-30-28-13-12-25-21-27(16-18-33(25,4)31(28)17-19-34(29,30)5)39-32(36)24-10-7-11-26(20-24)35(37)38/h7,10-12,20,22-23,27-31H,6,8-9,13-19,21H2,1-5H3 3-Nitrobenzoic acid 3beta-cholesteryl ester CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC(=CC=C5)[N+](=O)[O-])C)C 10.600 124764023;124907300;124907301;124907302;53900673;4664842;99565768;99565769;99565770;68147081;45047593;57633853 SUPERNATURAL:(SN0137714);PUBCHEM:(124764023 124907300 124907301 124907302 53900673 4664842 99565768 99565769 99565770 68147081 45047593 57633853) 1048578 536.374 1034 17.227 731137986015586192 731118163873154922 14160 +1 1 -Infinity -Infinity -414.444 1.000 1.000 96.354 C32H64N4O6S [M + H]+ C32H65N4O6S+ ABLSDOFUGPCKQA InChI=1S/C32H64N4O6S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-32(39)42-28-31(34-29(2)37)27-35(30(3)38)43(40,41)26-23-25-36(4,5)6/h31H,7-28H2,1-6H3,(H-,33,34,37,39)/p+1 3-[[2-Acetamido-3-(octadecylcarbamoyloxy)propyl]-acetylsulfamoyl]propyl-trimethylazanium CCCCCCCCCCCCCCCCCCNC(=O)OCC(CN(C(=O)C)S(=O)(=O)CCC[N+](C)(C)C)NC(=O)C 7.600 14834897 PUBCHEM:(14834897) 2 633.463 1034 17.228 731138070413371911 731118163919292270 14161 +1 1 0.705 0.850 -58.044 1.000 1.000 99.908 C23H39NO [M + H]+ C23H40NO+ HFWMTBWJCPVZTO InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3 1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1 7.500 74063590;23570693;46244553;131751247 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0322137);HMDB:(HMDB0032034);CHEBI:(174660);SUPERNATURAL:(SN0124482);PUBCHEM:(74063590 23570693 46244553 131751247);DSSTox:(DTXSID401206936);LOTUS:(Q105027588 Q105027589);PUBCHEMANNOTATIONDRUG:(null) 137760866346 346.311 1034 17.234 731137986594400167 731118164129007474 14162 +1 1 0.082 0.082 -285.017 1.000 1.000 27.414 C42H83NO5 [M + H]+ C42H84NO5+ GBGUSZWBYGKEBA InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-41(47)42(48)43-39(37-44)40(46)36-35-38(45)33-31-29-27-25-14-12-10-8-6-4-2/h35-36,38-41,44-47H,3-34,37H2,1-2H3,(H,43,48) (2S)-N-[(2S,3R,4E,6R)-1,3,6-Trihydroxy-4-octadecene-2-yl]-2-hydroxytetracosaneamide CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C=CC(CCCCCCCCCCCC)O)O)O 15.000 101248088;25119641;73020198;11585608;11592784;138319361 BloodExposome:(11592784);METACYC:(CPD-21998);LIPIDMAPS:(LMSP02010185);PUBCHEM:(101248088 25119641 73020198 11585608 11592784 138319361) 2151680002 682.633 1034 17.242 731137975173310245 731118164170950518 14166 +1 1 0.028 0.028 -657.783 1.000 1.000 177.260 C43H83NO10 [M + Na]+ C43H83NNaO10+ QXFJKKQYDOUXAS InChI=1S/C43H83NO10/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-24-29-36(47)41(51)44-34(33-53-42-40(50)39(49)38(48)37(32-45)54-42)35(46)28-25-23-27-31-43(3,52)30-26-22-20-11-9-7-5-2/h25,28,34-40,42,45-50,52H,4-24,26-27,29-33H2,1-3H3,(H,44,51) N-(3,9-dihydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)-2-hydroxyoctadecanamide CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCC(C)(CCCCCCCCC)O)O)O 9.900 163050629;163050630;101565515 COCONUT:(CNP0334022);SUPERNATURAL:(SN0317636);MESH:(101565515);PUBCHEM:(163050629 163050630 101565515);PUBMED:(null) 3145798 796.594 1035 17.242 731137979719935811 731118164300973946 14167 +1 1 0.303 0.438 -84.136 1.000 1.000 84.042 C18H36O [M + H]+ C18H37O+ JEGNXMUWVCVSSQ InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h17-19H,2-16H2,1H3 (Z)-octadec-1-en-1-ol CCCCCCCCCCCCCCCCC=CO 8.700 20550523;53437846;44154091 NORMAN:(NS00051362);PUBCHEM:(20550523 53437846 44154091);DSSTox:(DTXSID601316832) 137439215618 269.284 1035 17.242 731137981552846681 731118164397442946 14169 +1 1 0.332 0.332 -97.254 1.000 1.000 61.631 C36H72N2O2 [M + H]+ C36H73N2O2+ SZGPFAUSYCHCEX InChI=1S/C36H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)37-33-34-38-36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,37,39)(H,38,40) N,N'-Ethylenebisheptadecanamide CCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCC 14.600 22065407 PUBCHEM:(22065407) 2 565.568 1035 17.242 731138040721893835 731118164359694206 14168 +1 1 0.012 0.012 -414.777 1.000 1.000 34.632 C45H80N2O2 [M + H]+ C45H81N2O2+ JZQUBNNRJOIFLO InChI=1S/C45H80N2O2/c1-3-5-7-9-12-18-27-35-43(37-29-20-14-11-16-22-31-39-46)44(36-28-19-13-10-8-6-4-2)38-30-21-15-17-23-32-40-47-45(48)49-41-42-33-25-24-26-34-42/h24-26,33-34,43-44H,3-23,27-32,35-38,40-41H2,1-2H3,(H,47,48) benzyl N-[10-(8-cyanooctyl)-9-nonylnonadecyl]carbamate CCCCCCCCCC(CCCCCCCCC#N)C(CCCCCCCCC)CCCCCCCCNC(=O)OCC1=CC=CC=C1 18.400 67990981 PUBCHEM:(67990981) 2 681.630 1035 17.243 731137974649022239 731118164439385990 14170 +1 1 0.257 0.257 -281.907 1.000 1.000 81.136 C26H41NO3 [M + H]+ C26H42NO3+ BBRZZCYVWKZJJY InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29) 9-Octadecynamide, N-((4-hydroxy-3-methoxyphenyl)methyl)- CCCCCCCCC#CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 7.900 3024586 PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);PUBCHEM:(3024586);DSSTox:(DTXSID70242298);PUBMED:(null) 137506062402 416.317 1035 17.244 731137976414824233 731118164510689162 14171 +1 1 0.995 0.995 -82.487 1.000 1.000 42.952 C30H51NO3 [M + H]+ C30H52NO3+ HLFPEJCFXBAKKQ InChI=1S/C30H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h9-10,22-23,26,32-33H,2-8,11-21,24-25H2,1H3,(H,31,34) (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 10.400 52918176 PUBCHEM:(52918176);PUBMED:(null) 66 474.395 1035 17.247 731137976830060339 731118164556826510 14173 +1 1 0.085 0.085 -306.752 1.000 1.000 125.539 C30H45NO3 [M + H]+ C30H46NO3+ UOCRCGASDRJYPD InChI=1S/C30H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h6-7,9-10,12-13,15-16,22-23,26,32-33H,2-5,8,11,14,17-21,24-25H2,1H3,(H,31,34) Docosatetra-7Z,10Z,13Z,16Z-enoyl dopamine CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O 8.400 16759350 LIPIDMAPS:(LMFA08020274);PUBCHEM:(16759350);PUBMED:(null) 2147483714 468.348 1035 17.249 731137984459499377 731118164598769554 14174 +1 1 0.668 0.680 -145.395 1.000 1.000 186.943 C39H68O5 [M + H]+ C39H69O5+ MQGBAQLIFKSMEM InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3 1,2-Dilinoleoyl-Sn-Glycerol CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC 13.000 9543729;9830470;14275400;14275401;162639612;162902984;6436941;6438297;71768144;54085621;54085622;44584138;102819 PUBCHEMANNOTATIONBIO;HMDB:(HMDB0007248);BloodExposome:(9543729);LIPIDMAPS:(LMGL02010063);SUPERNATURAL:(SN0232470);MESH:(6438297);FooDB:(FDB024441);PUBCHEM:(9543729 9830470 14275400 14275401 162639612 162902984 6436941 6438297 71768144 54085621 54085622 44584138 102819);COCONUT:(CNP0171209);NORMAN:(NS00013694 NS00084412);CHEBI:(77127 183969 75854);DSSTox:(DTXSID401309796 DTXSID701021208);LOTUS:(Q105169988 Q105169989 Q27146669);PUBCHEMANNOTATIONDRUG;PUBMED 140449677422 617.515 1035 17.251 731137992776804368 731118164644906902 14175 +1 1 0.373 0.373 -165.189 1.000 1.000 42.093 C38H76N2O2 [M + H]+ C38H77N2O2+ RKISUIUJZGSLEV InChI=1S/C38H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,41)(H,40,42) N-(2-octadecanamidoethyl)octadecanamide CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC 15.700 8044;148243991 COCONUT:(CNP0353780);NORMAN:(NS00009100);PUBCHEMANNOTATIONSAFETYANDTOXIC:(null);SUPERNATURAL:(SN0327764);HSDB:(110-30-5);MESH:(8044);PUBCHEM:(8044 148243991);DSSTox:(DTXSID4026840);PUBCHEMANNOTATIONFOOD:(null);PUBMED:(null) 137643688518 593.599 1035 17.251 731137986728617902 731118164686849946 14176 +1 1 0.061 0.061 -332.927 1.000 1.000 232.052 C31H54O5 [M + H]+ C31H55O5+ VJGIWCCCYJOXRL InChI=1S/C31H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(32)26-31(35)36-24-19-20-27-22-23-29(33)30(34)25-27/h22-23,25,28,32-34H,2-21,24,26H2,1H3 3-(3,4-dihydroxyphenyl)propyl 3-hydroxydocosanoate CCCCCCCCCCCCCCCCCCCC(CC(=O)OCCCC1=CC(=C(C=C1)O)O)O 11.000 163045960;163045961 COCONUT:(CNP0328128);SUPERNATURAL:(SN0391799);PUBCHEM:(163045960 163045961);LOTUS:(Q105287238) 271581186 507.405 1035 17.253 731137997373761579 731118164825261990 14179 +1 1 0.923 0.923 -55.214 1.000 1.000 167.579 C22H39NO [M + H]+ C22H40NO+ PCWWIOUZYOPZHT InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24) N-(2-methylpropyl)octadeca-2,4,12-trienamide CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C 7.800 91746724;25221579;71346377 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0293040);HMDB:(HMDB0032033);BloodExposome:(25221579);CHEBI:(177599 185102);SUPERNATURAL:(SN0281985);FooDB:(FDB008733);PUBCHEM:(91746724 25221579 71346377);DSSTox:(DTXSID60772473);LOTUS:(Q82732829 Q76533843);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 138301931626 334.311 1035 17.255 731137999785486405 731118164930119598 14181 +1 1 0.393 0.393 -353.112 1.000 1.000 83.124 C30H49NO3 [M + H]+ C30H50NO3+ LUGQSMVGOOGJIO InChI=1S/C30H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29(32)31-28-25-23-22-24-27(28)30(33)34-2/h10-11,22-25H,3-9,12-21,26H2,1-2H3,(H,31,32) methyl 2-(docos-13-enamido)benzoate CCCCCCCCC=CCCCCCCCCCCCC(=O)NC1=CC=CC=C1C(=O)OC 9.936 163018186 COCONUT:(CNP0294227);SUPERNATURAL:(SN0215583);PUBCHEM:(163018186);LOTUS:(Q105157412 Q105157413) 271581186 472.379 1035 17.257 731138003866544221 731118165093697470 14185 +1 1 0.014 0.014 -368.024 1.000 1.000 39.605 C46H80N2O2 [M + H]+ C46H81N2O2+ WUAIVORAKJWGGH InChI=1S/C46H80N2O2/c1-5-9-13-17-21-25-37-47(35-23-19-15-11-7-3)41-49-39-43-27-31-45(32-28-43)46-33-29-44(30-34-46)40-50-42-48(36-24-20-16-12-8-4)38-26-22-18-14-10-6-2/h27-34H,5-26,35-42H2,1-4H3 N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine CCCCCCCCN(CCCCCCC)COCC1=CC=C(C=C1)C2=CC=C(C=C2)COCN(CCCCCCC)CCCCCCCC 15.700 139955102 PUBCHEM:(139955102) 2 693.630 1035 17.258 731138004004956263 731118165173389250 14186 +1 1 0.685 0.685 -89.692 1.000 1.000 121.186 C22H43NO [M + H]+ C22H44NO+ IGMVPEZUHXMHJR InChI=1S/C22H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3,(H,23,24) (E)-N-(2-methylpropyl)octadec-9-enamide CCCCCCCCC=CCCCCCCCC(=O)NCC(C)C 8.300 154492393;117978853;73897824 PUBCHEM:(154492393 117978853 73897824) 2 338.342 1036 17.260 731137988959987677 731118165290829770 14189 +1 1 0.023 0.023 -436.868 0.998 0.868 56.351 C37H46O9 [M + H]+ C37H47O9+ SXIOADNBVKYZMK InChI=1S/C37H46O9/c1-6-7-8-9-10-11-15-18-27(39)42-29-23(4)19-26-35(29,41)32(40)34(21-38)31(43-34)28-30-33(22(2)3)20-24(5)36(26,28)46-37(44-30,45-33)25-16-13-12-14-17-25/h8-18,23-24,26,28-32,38,40-41H,2,6-7,19-21H2,1,3-5H3 [(1R,4S,5S,6S,7S,8R,10S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate CCCC=CC=CC=CC(=O)OC1C(CC2C1(C(C3(C(O3)C4C25C(CC6(C4OC(O6)(O5)C7=CC=CC=C7)C(=C)C)C)CO)O)O)C 5.200 163823924;163979743;56958438;142752813 TeroMol:(TKC017120);PUBCHEM:(163823924 163979743 56958438 142752813);PUBMED:(null) 8388674 635.323 1036 17.260 731138004265003121 731118165328578510 14190 +1 1 0.072 0.072 -483.302 1.000 1.000 41.643 C43H83NO5 [M + H]+ C43H84NO5+ MFPIKADAVWYTIK InChI=1S/C43H83NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-34-41(47)43(49)44-39(36-45)42(48)40(46)33-29-27-24-25-28-32-38-35-37(38)31-6-4-2/h27,29,37-42,45-48H,3-26,28,30-36H2,1-2H3,(H,44,49) Gracilamide A CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CC=CCCCCC1CC1CCCC)O)O)O 15.000 21778768;163006259;16059816;16091637;73228852 COCONUT:(CNP0280669);SUPERNATURAL:(SN0224335);MESH:(16059816);PUBCHEM:(21778768 163006259 16059816 16091637 73228852);LOTUS:(Q105162921);PUBMED:(null);KNAPSACK:(MFPIKADAVWYTIK-UHFFFAOYSA-N) 271581270 694.633 1036 17.261 731138005225498747 731118165370521554 14191 +1 1 0.014 0.014 -434.450 0.930 0.394 27.497 C44H85NO5 [M + H]+ C44H86NO5+ GTTSVDOAMSZJBI InChI=1S/C44H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-41(47)43(49)40(39-46)45-44(50)42(48)38-36-34-32-30-27-16-14-12-10-8-6-4-2/h27,29-31,40-43,46-49H,3-26,28,32-39H2,1-2H3,(H,45,50) (Z)-2-hydroxy-N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]hexadec-7-enamide CCCCCCCCCCCCCCCCCCCC=CCCCC(C(C(CO)NC(=O)C(CCCCC=CCCCCCCCC)O)O)O 15.000 138164089 PUBCHEM:(138164089) 2 708.649 1036 17.262 731138005837867147 731118165408270294 14192 +1 1 0.027 0.027 -325.698 1.000 1.000 12.457 C46H80N2O2 [M + Na]+ C46H80N2NaO2+ MWAPOGOKEFJAIE InChI=1S/C46H80N2O2/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-41-45(49)47-43-39-38-40-44(3)48-46(50)42-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h6,8,12,14,18,20,22-23,26,28,32,34,44H,4-5,7,9-11,13,15-17,19,21,24-25,27,29-31,33,35-43H2,1-3H3,(H,47,49)(H,48,50) (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5R)-5-(octadecanoylamino)hexyl]docosa-4,7,10,13,16,19-hexaenamide CCCCCCCCCCCCCCCCCC(=O)NC(C)CCCCNC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC 15.200 156431659 PUBCHEM:(156431659) 2 715.612 1036 17.262 731137986997053360 731118165446019034 14193 +1 1 0.318 0.318 -79.355 1.000 1.000 133.593 C24H45NO [M + H]+ C24H46NO+ LMZPUHBJSQVRHE InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h18-21,23H,4-17,22H2,1-3H3,(H,25,26) N-(2-methylpropyl)icosa-2,4-dienamide CCCCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C 9.800 6441067;162757 COCONUT:(CNP0143591);SUPERNATURAL:(SN0209972);MESH:(6441067);PUBCHEM:(6441067 162757);LOTUS:(Q105154215 Q105154214);PUBMED:(null) 271581254 364.358 1036 17.271 731138006152439971 731118165664122862 14198 +1 1 0.273 0.273 -95.856 1.000 1.000 117.341 C25H43NO [M + H]+ C25H44NO+ XZJZLXUTPLOJRS InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)26-23-20-18-21-24-26/h6-7,16-17,19,22H,2-5,8-15,18,20-21,23-24H2,1H3 1-(piperidin-1-yl)icosa-2,4,14-trien-1-one CCCCCC=CCCCCCCCCC=CC=CC(=O)N1CCCCC1 8.600 75184729;91724050;46244274 COCONUT:(CNP0320240);SUPERNATURAL:(SN0444158);PUBCHEM:(75184729 91724050 46244274);LOTUS:(Q105344986 Q105344987) 271581186 374.342 1036 17.271 731137989400389599 731118165836089330 14199 +1 1 0.646 0.646 -104.018 1.000 1.000 170.801 C24H41NO [M + H]+ C24H42NO+ YEMDLZWWEXODDT InChI=1S/C24H41NO/c1-5-7-9-11-13-14-16-18-20-23(24(26)25-21-22(3)4)19-17-15-12-10-8-6-2/h13-19,22H,5-12,20-21H2,1-4H3,(H,25,26) N-(2-methylpropyl)-2-oct-2-enylidenedodeca-4,6-dienamide CCCCCC=CC=CCC(=CC=CCCCCC)C(=O)NCC(C)C 8.400 91165587 PUBCHEM:(91165587) 2 360.327 1036 17.274 731137991086499819 731118165894809590 14200 +1 1 0.029 0.029 -721.270 1.000 1.000 178.495 C43H83NO10 [M + Na]+ C43H83NNaO10+ QXFJKKQYDOUXAS InChI=1S/C43H83NO10/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-24-29-36(47)41(51)44-34(33-53-42-40(50)39(49)38(48)37(32-45)54-42)35(46)28-25-23-27-31-43(3,52)30-26-22-20-11-9-7-5-2/h25,28,34-40,42,45-50,52H,4-24,26-27,29-33H2,1-3H3,(H,44,51) N-(3,9-dihydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)-2-hydroxyoctadecanamide CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCC(C)(CCCCCCCCC)O)O)O 9.900 163050629;163050630;101565515 COCONUT:(CNP0334022);SUPERNATURAL:(SN0317636);MESH:(101565515);PUBCHEM:(163050629 163050630 101565515);PUBMED:(null) 3145798 796.594 1037 17.284 731137999013734458 731118166012250106 14201 +1 1 0.027 0.027 -359.623 1.000 0.417 46.576 C40H62N2O4 [M + H]+ C40H63N2O4+ JFJDNAMZIYNXPC InChI=1S/C40H62N2O4/c1-26(22-41-19-20-43)28-11-16-40(24-44)18-17-38(5)29(35(28)40)8-10-33-37(4)14-13-34(36(2,3)32(37)12-15-39(33,38)6)42-23-27-7-9-30-31(21-27)46-25-45-30/h7,9,21,28-29,32-35,41-44H,1,8,10-20,22-25H2,2-6H3 2-[2-[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-9-(1,3-benzodioxol-5-ylmethylamino)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enylamino]ethanol CC1(C2CCC3(C(C2(CCC1NCC4=CC5=C(C=C4)OCO5)C)CCC6C3(CCC7(C6C(CC7)C(=C)CNCCO)CO)C)C)C 8.200 49866071 PUBCHEM:(49866071);PUBMED:(null) 66 635.478 1037 17.287 731138013052070105 731118166062581758 14202 +1 1 0.752 0.752 -19.729 1.000 1.000 204.568 C22H41NO [M + H]+ C22H42NO+ QQCGKIZHTJLRNN InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24) N-Isobutyl-(2E,4E)-Octadecadienamide CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C 8.700 9974234;101713141;56633806 PUBCHEMANNOTATIONBIO:(null);COCONUT:(CNP0316621);HMDB:(HMDB0031678 HMDB0302880);CHEBI:(165576);LIPIDMAPS:(LMFA08020200 LMFA08020207);SUPERNATURAL:(SN0312159);FooDB:(FDB006647 FDB008338);PUBCHEM:(9974234 101713141 56633806);DSSTox:(DTXSID10718144 DTXSID701016819);LOTUS:(Q82656358 Q105225737 Q76810073 Q105225735);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null) 140445220970 336.327 1037 17.287 731137999953258569 731118166188410886 14204 +1 1 0.141 0.212 -27.228 1.000 1.000 251.298 C40H54O2 [M + H]+ C40H55O2+ HNYJHQMUSVNWPV InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3 Diatoxanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C 10.700 162943841;162943842;6440986;11124618;78410114;12312961;90471431 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC177134 TKC177133 TKC177135 TKC071178 TKC046697);LIPIDMAPS:(LMPR01070054);SUPERNATURAL:(SN0130759);MESH:(6440986);PUBCHEM:(162943841 162943842 6440986 11124618 78410114 12312961 90471431);COCONUT:(CNP0214183);METACYC:(CPD-20693);CHEBI:(181837);KEGG:(C19920);DSSTox:(DTXSID001015589);LOTUS:(Q105031124 Q5272140);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(HNYJHQMUSVNWPV-UHFFFAOYSA-N) 139916740982 567.420 1037 17.287 731138029263055164 731118166138079234 14203 +1 1 0.446 0.446 -48.587 0.962 0.500 260.960 C40H54O3 [M + H]+ C40H55O3+ YECXHLPYMXGEBI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3 Adonixanthin CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 10.600 102523281;16061189;101920281;25202172;10303746 PUBCHEMANNOTATIONBIO:(null);TeroMol:(TKC071896 TKC047302);BloodExposome:(16061189);LIPIDMAPS:(LMPR01070016);SUPERNATURAL:(SN0447911);MESH:(16061189);PUBCHEM:(102523281 16061189 101920281 25202172 10303746);COCONUT:(CNP0175597);METACYC:(CPD-7852);PLANTCYC:(CPD-7852);CHEBI:(80217);KEGG:(C15968);LOTUS:(Q110079600 Q104403481 Q103815942 Q27149334);PUBCHEMANNOTATIONDRUG:(null);PUBMED:(null);KNAPSACK:(YECXHLPYMXGEBI-UHFFFAOYSA-N) 2482112886 583.415 1037 17.288 731138010229303492 731118166230353930 14205 +1 1 0.143 0.143 -147.798 1.000 0.374 210.899 C41H56O4 [M + H]+ C41H57O4+ LQTYTDQLTBOONL InChI=1S/C41H56O4/c1-28(18-14-19-30(3)22-23-34-38(32(5)42)36(44-11)27-39(34,6)7)16-12-13-17-29(2)20-15-21-31(4)35-24-37-40(8,9)25-33(43)26-41(37,10)45-35/h12-24,33,35-36,43H,25-27H2,1-11H3 1-{2-[16-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethan-1-one CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C=CC3=C(C(CC3(C)C)OC)C(=O)C 9.500 15515565;85356140;162946719;162946720;10984946 COCONUT:(CNP0217268);TeroMol:(TKC047275 TKC177583);SUPERNATURAL:(SN0212841);PUBCHEM:(15515565 85356140 162946719 162946720 10984946);LOTUS:(Q105155812) 279969794 613.424 1037 17.289 731138020115278109 731118166280685582 14206 +1 1 0.040 0.040 -697.562 1.000 1.000 29.092 C47H82N2O2 [M + H]+ C47H83N2O2+ MNTWOZWDLYSWPQ InChI=1S/C47H82N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-49(47(51)44-41-45(48)42-37-33-34-38-43(42)46(44)50)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38,41,50H,3-32,35-36,39-40,48H2,1-2H3 2-Naphthalenecarboxamide, 4-amino-1-hydroxy-N,N-dioctadecyl- CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C1=C(C2=CC=CC=C2C(=C1)N)O 19.800 103328 NORMAN:(NS00035840);PUBCHEM:(103328);DSSTox:(DTXSID0070283) 137439215618 707.646 1037 17.290 731137993422727204 731118166322628626 14207 +1 1 0.057 0.057 -325.129 1.000 0.500 207.644 C28H53N9O6 [M + H]+ C28H54N9O6+ LOIHTOJQUJEAAH InChI=1S/C28H53N9O6/c1-7-17(6)23(27(43)34-18(14-38)11-15(2)3)37-26(42)21(12-16(4)5)36-25(41)20(9-8-10-33-28(31)32)35-24(40)19(29)13-22(30)39/h14-21,23H,7-13,29H2,1-6H3,(H2,30,39)(H,34,43)(H,35,40)(H,36,41)(H,37,42)(H4,31,32,33) H-Asn-Arg-Leu-Ile-Leu-al CCC(C)C(C(=O)NC(CC(C)C)C=O)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)N -0.600 71300304 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(71300304) 16777218 612.418 1037 17.291 731138080823634451 731118166372960278 14208 +1 1 0.017 0.017 -337.791 0.919 0.267 161.948 C27H51N9O4 [M + H]+ C27H52N9O4+ UNWBQIDTAYGRKG InChI=1S/C27H51N9O4/c28-11-9-7-5-3-1-2-4-6-8-10-19-39-22-17-16-18(23(22)40-19)21(25(38)34-13-15-36-27(31)32)20(17)24(37)33-12-14-35-26(29)30/h17-23H,1-16,28H2,(H,33,37)(H,34,38)(H4,29,30,35)(H4,31,32,36) (1S,2S,6R,7R,8R,9R)-4-(11-aminoundecyl)-8-N,9-N-bis[2-(diaminomethylideneamino)ethyl]-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxamide C1C2C(C(C1C3C2OC(O3)CCCCCCCCCCCN)C(=O)NCCN=C(N)N)C(=O)NCCN=C(N)N -0.400 155563157 PUBCHEM:(155563157) 2 566.412 1037 17.291 731138013463111916 731118166419097626 14209 +1 1 0.062 0.062 -217.361 1.000 0.949 192.227 C38H58O3 [M + Na]+ C38H58NaO3+ POQQHLLCQJKPPS InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-25-38(9,41)26-24-35-27-36(39)33(7)34(8)37(35)40/h15,17,19,21,23,27,41H,10-14,16,18,20,22,24-26H2,1-9H3 5-[(6E,10E,14E,18E)-3-hydroxy-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione CC1=C(C(=O)C(=CC1=O)CCC(C)(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)C 10.700 67464375;54591484 PUBCHEM:(67464375 54591484) 2 585.427 1038 17.293 731138037177706904 731118166477817886 14210 +1 1 0.083 0.083 -548.816 1.000 1.000 144.216 C40H59NO8 [M + H]+ C40H60NO8+ BRBGUWUGUQZTMQ InChI=1S/C40H59NO8/c1-23-12-14-31-25(3)33(42-35-39(31)29(23)16-18-37(5,44-35)46-48-39)20-27(22-41-28-10-8-7-9-11-28)21-34-26(4)32-15-13-24(2)30-17-19-38(6)45-36(43-34)40(30,32)49-47-38/h7-11,23-27,29-36,41H,12-22H2,1-6H3 N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propyl]aniline CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)CC(CC5C(C6CCC(C7C68C(O5)OC(CC7)(OO8)C)C)C)CNC9=CC=CC=C9)C 8.600 16099056;16121200 PUBCHEMANNOTATIONBIO:(null);PUBCHEM:(16099056 16121200);PUBMED:(null) 16777282 682.432 1038 17.294 731138025492375854 731118166498789410 14211 +1 1 -Infinity -Infinity -420.793 1.000 0.500 237.754 C27H53N9O5 [M + H]+ C27H54N9O5+ APYIFNRNYTUMBR InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33) 1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]-N-[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N -0.552 126808 MESH:(126808);PUBCHEM:(126808);DSSTox:(DTXSID20932192);PUBMED:(null) 137438953542 584.422 1038 17.298 731138041149712844 731118166523955238 14212