CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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5,298 | Streptonigrin is complex cytotoxic antibiotic obtained from Streptomyces flocculus or S. rufochronmogenus. It is used in advanced carcinoma and causes leukopenia. It has a role as an antimicrobial agent and an antineoplastic agent. It is a quinolone and a member of pyridines. | -4.1278534 8.460206 -7.98057 -3.4080417 -2.6353092 -7.8062205 -9.192076 2.2430596 1.5509963 1.7270746 10.681597 -14.796318 1.9797163 20.380127 6.588506 -3.7647302 7.2360115 1.6859334 -20.551119 7.707696 -2.3421538 -7.0773654 0.9579009 -8.224527 -2.76622 -2.9721284 -3.845502 13.73673 -3.5809054 -6.7084217 2.2960603 0.83... |
135,503,196 | Acid red 4 is an organic sodium salt having 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate as the counterion. It has a role as a dye and an environmental contaminant. It contains a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate. | -3.753744 3.4631896 -5.203983 -1.184651 0.23334433 -10.09164 -9.608634 1.3794777 -5.205937 5.820874 10.174623 -9.967333 0.2799033 10.811791 8.559628 -2.1950877 3.9308128 -0.37062111 -15.919265 6.1924124 -6.0776916 -1.7172655 2.9273837 -5.3429976 1.3131565 -3.229787 -2.0366414 8.131084 -5.158124 -5.5389147 -3.9637797 -1... |
38,687 | 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid is an aromatic ether that is 2-(4-hydroxyphenoxy)propanoic acid in which the hydrogen of the hydroxy group at position 4 has been substituted by a 2,4-dichlorophenyl group. It is an aromatic ether, a dichlorobenzene, a monocarboxylic acid and a diether. | -3.919164 5.310444 -1.932571 -3.9410934 1.601025 -7.9854927 -6.966294 1.0639302 -2.6450791 -2.296707 6.6840014 -6.5314903 1.203483 5.8488894 2.3608902 0.4796887 -0.30240732 -0.41630316 -12.197762 6.1509743 -6.8803296 -2.9536047 1.3802359 -7.9907794 -1.1625865 -0.6551661 -1.6034883 7.9904137 -1.5414549 -3.695053 -0.3400... |
3,090 | Dimetridazole is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl groups. An antiprotozoal drug, it has been banned by both the Government of Canada and the European Union as a livestock feed additive owing to suspicions of it being carcinogenic. It has a ro... | 0.62791014 3.7581987 -0.6569251 -2.0594642 0.21076405 -2.790096 -4.1629643 3.1803792 0.8068968 1.3339077 4.539023 -4.5714717 0.29827327 5.2608466 0.8545845 -2.1332202 -0.017333329 -0.25046837 -4.024859 2.2806957 -3.4220905 -1.1849748 -1.7764621 -1.4415553 -3.0006292 -0.9627509 -0.34559125 2.5458393 -1.5712012 -2.829014... |
547,559 | Promazine sulfoxide is a member of the class of phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has a role as a drug metabolite. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound. It derives from a pr... | -1.8134934 5.631829 -3.7792547 -1.0540752 1.4143264 -4.029887 -6.6624084 3.446392 -7.200293 4.3282037 4.341217 -5.46692 0.94183934 5.7816415 3.8734703 -2.2815254 2.3108168 1.5390158 -7.972489 3.6247697 -3.9946432 -0.29791975 -1.488832 -6.547128 0.2592725 1.399085 -1.3710964 5.9622455 -1.5652826 -7.915865 -1.2447655 -0.... |
152,441 | 4-phospho-L-aspartic acid is the 4-phospho derivative of L-aspartic acid. It has a role as an Escherichia coli metabolite. It is an aminoacyl phosphate, a L-aspartic acid derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 4-phosphonato-L-aspartic acid(2-) and a 4-phospho-L-aspartate. | 0.44094852 5.0358906 -1.0854611 -1.4053496 -0.060538404 -6.515185 1.2250414 3.4281228 -0.067065224 1.3281566 2.392128 -4.514254 -0.43868145 -0.23015706 -1.4202175 -1.2431467 0.7476195 0.24070135 -7.383999 4.6646523 -3.7397819 -4.867955 -2.9795132 -2.4904013 -2.90076 0.6601602 0.1599641 2.0888262 -2.044251 -3.0742202 -0... |
129,011,066 | 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-) is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine; major species at pH 7.3. It is a conjugate base of a 1-... | 8.845009 16.478188 5.155251 -13.356965 3.4231315 -10.712198 -9.296329 9.448697 -14.212521 12.090917 21.174212 -13.714577 6.7499175 -2.233546 0.8881009 -8.631815 3.133412 12.904201 -22.898602 2.8764553 -9.100545 -7.115092 -0.62142307 -24.273708 -10.497403 14.157953 3.1860118 21.37621 -12.671822 -13.4619665 0.3432072 -10... |
56,927,846 | Reactive Blue 5 quinol form is an anthracene that consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has a role as a dye. It is a member of anthracenes, a d... | -6.976495 13.537765 -9.498282 -6.1598544 7.0962796 -21.46741 -15.35317 6.424934 -2.857476 6.557413 16.512632 -15.452718 -3.4752445 16.358467 15.240584 -6.33536 4.581129 -1.0487664 -27.396627 11.350119 -16.370548 -9.383562 1.43862 -12.802697 -0.4839392 -0.38950884 0.03427796 13.901113 -7.903391 -8.464244 -4.4077506 0.13... |
90,659,801 | Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/20:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid. | 2.5577586 17.734158 9.624508 -13.799905 5.052526 -32.718044 -3.6780705 8.90415 4.0546737 10.152523 9.565301 -19.915674 -9.911521 4.1925716 4.126521 -10.481123 3.6698155 0.20119 -46.10452 12.602716 -16.717417 -23.589252 -12.514038 -28.512253 -16.715794 17.247461 4.2055383 20.581799 -8.286164 -15.571422 5.3236766 -10.585... |
1,388 | 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. It has a role as a neurotoxin. It is a member of methylpyridines, a phenylpyridine and a tetrahydropyridine. | 1.3276579 4.3772874 -1.8279706 -1.7794033 0.091921374 -3.3144407 -7.010646 1.4468554 -2.8724742 2.5322683 2.4053473 -2.7489347 -0.5306203 7.393626 2.0979874 -1.0528986 3.6030278 0.63975644 -1.6690004 3.8117356 -3.5411491 1.1070802 -3.4895844 -2.608708 -0.6280999 -1.2587711 -1.3559732 5.287869 -1.2898735 -2.3814511 -0.4... |
6,450,015 | O-linoleyl-L-carnitine is an O-octadecadienoyl-L-carnitine where the acyl group specified is linoleyl. It has a role as a human metabolite and a human urinary metabolite. It derives from a linoleic acid. | 2.6214325 4.8380294 2.2706969 -7.563813 2.0545185 -7.2407227 -4.487394 3.4768853 -8.170652 5.584818 10.198649 -8.762071 3.4032273 1.6107342 -0.22317316 -5.2941437 0.088416345 5.2670364 -13.90852 1.3811038 -3.963169 -5.5584116 0.7715955 -10.964469 -4.783759 7.605719 0.7570556 13.273813 -5.3809724 -9.403273 -0.46578884 -... |
70,680,328 | 3-hydroxyisopentadecanoyl-CoA(4-) is an 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyisopentadecanoyl-CoA; the major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyi... | 8.023322 20.710974 5.957948 -11.310438 6.719022 -26.593327 -4.272721 18.09057 3.3874073 13.863631 17.45469 -18.979618 -3.0603893 6.6151447 4.4264975 -12.000368 2.7348788 -0.33812508 -33.901684 11.924473 -25.327797 -20.259449 -18.78604 -21.587585 -18.109083 9.8901205 5.000488 21.104013 -10.603279 -17.052128 -0.07041533 ... |
57,465,470 | (7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid is a monounsaturated fatty acid that is (7Z)-heptadec-7-enoic acid which is substituted by a hydroxy group at position 14 and by oxo groups at positions 10 and 13. It is a hydroxy fatty acid, an oxo fatty acid, a diketone, a hydroxy monounsaturated fatty acid and a secon... | 1.9294208 4.5053062 0.7817865 -5.128994 -1.7465972 -5.794535 -1.7739042 4.637139 -4.8979535 4.484975 5.121449 -7.293107 2.6873097 -2.4768555 -1.41152 -4.4721613 2.2422352 2.7275453 -8.243421 1.9011133 -4.2606497 -5.894076 -1.277723 -9.753821 -2.9621 5.0835905 3.1311812 8.018194 -5.249348 -6.5905924 -1.6418164 -5.339111... |
6,857,566 | L-altraric acid is altraric acid of L-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a L-altrarate(1-). It is an enantiomer of a D-altraric acid. | -1.1606305 6.1750054 -0.19320588 -2.700705 -4.004238 -8.359832 -2.127213 1.5235075 -1.4286187 0.12386302 3.9841409 -6.2203727 -1.1694312 1.6145601 -0.52202886 0.62225753 -0.96151316 -1.0271754 -9.561468 4.218943 -5.422986 -6.0703263 -1.0845923 -4.8544145 -3.1918266 2.131576 1.8980252 2.8081903 -2.0829172 -5.405148 0.18... |
91,853,210 | Alpha-D-Manp6P-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp is an oligosaccharide phosphate consisting of four alpha(1->3)-linked D-mannose residues, with the residue at the non-reducing end carrying a phosphate group at position 6, and with that at the reducing end being alpha(1->2)-linked... | -2.1303809 19.32105 8.974534 0.6883022 2.4857383 -43.253147 5.2557616 1.0974494 26.221327 8.785927 -0.80099887 -12.181586 -20.492151 18.194063 11.050501 -6.2734666 11.430669 -15.549734 -52.273098 25.365082 -12.824494 -29.703686 -24.21199 -9.928306 -21.833305 5.8867025 3.1775262 12.7486925 2.930823 -10.75474 3.495041 -1... |
51,351,784 | Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1-... | -2.9643638 27.84566 11.737178 -11.374826 0.05313443 -63.558712 4.6863956 7.40954 32.89847 20.713634 7.466477 -22.000597 -22.797323 23.889954 18.746288 -18.06342 17.780594 -23.185951 -82.61425 29.45132 -21.137375 -49.931885 -39.46426 -25.456793 -34.877087 6.7732635 9.716467 36.666996 -2.9433384 -24.994267 3.9157288 -6.1... |
448,487 | Oxidized Oplophorus luciferin is a member of pyrazines. It has a role as a member of oxidized luciferins. It derives from an Oplophorus luciferin. | -2.8181636 8.966021 -2.6292386 -7.5761366 5.42541 -9.623503 -10.327308 7.4654074 -7.6278524 4.039294 7.377663 -9.641215 3.8517766 11.182375 6.6097345 -4.8434634 2.3029425 2.3079922 -12.477343 5.3696656 -8.269552 -3.7132614 -1.2021295 -11.793184 1.5993758 -0.3356606 -0.4395475 9.033209 -5.009296 -5.5123696 -2.0336552 -1... |
129,011,089 | 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronat... | 4.087328 7.5712037 0.6394105 -2.8286796 -2.5236354 -14.252684 -3.7835076 -0.3950562 6.028016 5.4682307 6.2891397 -7.2975564 -5.4395595 12.6617155 4.291898 0.49411038 9.9356575 -3.8568516 -15.989634 10.329741 -7.9784613 -11.263698 -8.933642 -5.975624 -8.003048 3.2041154 1.3073014 13.692043 0.92525923 -4.1777472 1.473261... |
5,503 | Tolazamide is an N-sulfonylurea that is 1-tosylurea in which a hydrogen attached to the nitrogen at position 3 is replaced by an azepan-1-yl group. A hypoglycemic agent, it is used for the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent and a potassium channel blocker. | 2.1432977 4.6558623 -3.4809403 -4.295561 -0.523242 -2.6197257 -5.7860165 4.4633803 -5.2849298 3.091888 6.8627324 -5.6133537 0.08210677 4.3781304 1.1141403 -2.3914258 3.6576562 0.13786504 -4.5148363 4.3771677 -5.786158 0.60979575 -4.2336884 -4.9044757 -0.4027639 -0.6647787 2.6321166 7.4606433 -4.38812 -3.3562877 0.13451... |
8,138 | Methyl undecenate is a fatty acid methyl ester of 10-undecenoic acid. It has a role as a metabolite. It derives from a 10-undecenoic acid. | 0.8672123 2.2572944 0.7186245 -4.121835 -1.4030141 -1.8890662 -2.3322911 2.610109 -2.9255428 3.2307909 2.9560971 -3.2065518 1.7695487 0.3064972 -0.8867454 -1.9630914 2.6751335 1.9248853 -4.448588 0.999443 -2.2106209 -0.80735636 -0.5127448 -6.2347527 -2.3480678 1.4916513 0.3652082 5.244775 -3.0853782 -2.587186 0.2250911... |
102,512,473 | Thymidine dimer is a nucleoside analogue obtained by formal cyclodimerisation of thymidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue. | 0.8771217 8.774861 -2.9385147 1.6975178 -4.5765133 -10.528212 -2.6248071 2.5603197 10.919834 3.5735474 2.43273 -7.9878182 -4.0307775 12.636551 -0.34764954 -0.29087874 9.839621 0.4283228 -19.625036 7.8955774 -3.2233913 -11.889737 -8.691984 -1.3798014 -7.88135 -1.4271841 -0.7888963 8.285281 -2.1426346 -8.767688 0.0795039... |
86,290,180 | Sphinga-4E,14Z-dienine(1+) is a cationic sphingoid obtained by the protonation of the amino group of sphinga-4E,14Z-dienine; major species at pH 7.3. It is a conjugate acid of a sphinga-4E,14Z-dienine. | 2.1945808 6.2940197 3.0857317 -6.890919 -0.80678 -5.743448 -4.814428 2.9707656 -6.346527 4.7987003 8.373482 -6.386152 1.5851753 0.1617175 0.159557 -2.4279704 0.38535792 4.9843373 -10.668258 0.98042333 -4.4476137 -3.205601 -1.0449245 -9.718522 -3.5395598 6.1620755 1.8521367 8.925919 -4.112526 -5.0327797 1.7882246 -5.671... |
2,564 | Carbinoxamine is an organochlorine compound that is 2-(4-chlorobenzyl)pyridine in which one of the benzylic hydrogens is substituted by 2-(dimethylamino)ethoxy group. It is an ethanolamine-type antihistamine, used as its maleate salt for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as... | -3.6335113 5.9301553 -3.404906 -2.7321854 3.0592325 -4.5636144 -8.101688 2.4241838 -6.0516686 2.743623 5.1727495 -5.287873 0.50939924 5.8086567 3.7590322 -0.18750668 -0.17897558 0.58585924 -10.199769 4.1462374 -5.6924505 -1.124862 -0.24449027 -6.919558 -0.39713433 1.126139 -2.7674842 7.070241 -0.010690033 -6.9371667 0.... |
4,068,942 | N-dodecanoylglycinate is an N-acylglycinate that is the conjugate base of N-dodecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-dodecanoylglycine. | 1.9540355 2.4001913 1.5300841 -6.0233936 1.1463897 -3.7410536 -1.7215803 4.941485 -4.1285152 2.6925924 3.7472768 -5.1149926 1.3676969 -4.354875 -1.9640175 -4.7275357 -0.87550014 2.5326803 -5.601134 0.46427467 -5.3369207 -4.7190657 -1.123232 -9.583166 -1.0828178 5.785819 2.6816466 4.6303444 -4.008377 -5.705967 -0.730125... |
5,460,355 | (S)-2-hydroxyglutarate(2-) is a 2-hydroxyglutarate(2-) that has (2S)-configuration. It is a conjugate base of a (S)-2-hydroxyglutaric acid. It is an enantiomer of a (R)-2-hydroxyglutarate(2-). | 0.9348397 1.9445596 0.9173565 -2.7743335 -2.424014 -4.6315427 -0.15604371 2.342732 -0.76028705 1.5996066 1.5056181 -2.590657 -0.008771345 -1.455282 -1.8983797 -2.7352667 -0.8434953 -0.39228302 -2.6770527 1.2535449 -4.3515325 -4.2702594 -2.5084329 -3.8223388 -1.3913867 2.039878 2.3593817 1.9284343 -1.2229885 -3.3979926 ... |
3,885 | Beta-lapachone is a benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant meta... | 0.0681594 3.2892056 -3.7402003 -1.2915454 -2.700173 -2.1188464 -3.7681897 1.4407359 -0.028254628 1.4755571 4.900428 -4.9414754 0.0739995 7.557182 2.1571443 -2.4491801 5.228984 2.2889426 -6.31693 1.0222899 -1.5786583 -4.4409447 -1.5092434 -1.2629105 -0.6276834 -1.147156 -1.8211285 7.3411927 -0.991838 -5.234721 -0.586390... |
16,722,152 | Linkable sunitinib analogue is an analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl. It is a member of pyrroles, a monocarboxylic acid amide, an organofluorine compound and a member of oxindoles. It derives from a sunitinib. | -0.41637316 7.79752 -5.9050126 -2.3373814 1.0526929 -3.1282513 -5.8899217 4.718218 -2.1206918 0.024759952 3.866646 -7.541471 3.5317552 10.384503 0.71135664 -3.0516412 4.578884 2.2274108 -11.572077 4.0525064 -4.8544908 -4.6105027 0.26480556 -9.504309 -1.0047498 -0.14610574 1.6158943 6.1670055 -3.6318853 -5.5791836 -1.15... |
12,795,888 | Procyanidin B1 3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B1. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B1. | -3.2168188 8.475202 -4.5360656 -7.2649784 1.3476549 -21.948069 -7.7672186 4.538886 0.9416673 4.397189 15.758231 -16.03882 2.6403155 24.04138 18.677134 5.2192345 15.888943 0.38987246 -28.99563 12.354785 -7.891618 -18.148434 1.5615568 -13.974265 3.1666183 0.8213867 2.5679896 22.188765 -4.0598707 -2.4446018 1.4303502 -5.6... |
50,986,193 | 2-methoxy-3-methyl-6-all-trans-nonaprenylhydroquinone is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones. | -0.80099833 3.7320347 -5.737625 -18.963583 -9.696433 -6.078613 -8.827106 8.294647 -7.7355447 14.653484 16.155495 -13.939345 14.959158 13.707771 11.341484 -13.732092 12.475616 1.2320161 -28.693752 -11.310923 1.8756566 -12.015399 -5.370512 -21.578281 -6.3390403 -2.9535308 6.280614 36.704952 -11.408275 -12.4728985 -2.6460... |
74,138 | 1-docosene is an alkene that is docosane with an unsaturation at position 1. Metabolite observed in cancer metabolism. It has a role as a human metabolite. | 3.0269544 2.7323463 1.5781567 -7.0172467 1.6026142 -1.8464941 -3.09836 6.3864055 -6.4908366 4.680204 5.114802 -7.5574026 2.1552162 -2.3352237 -1.9995279 -3.4828105 -0.4197008 5.2375484 -7.2493353 -1.5533103 -5.2633686 -2.0096865 -0.054832295 -13.27867 -2.4470263 7.003961 0.1371931 8.308006 -5.93614 -4.0483804 1.2841418... |
131,708,349 | 2-hydroxy-3-methylnonanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylnonanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a... | 6.321613 22.014563 4.404068 -7.911248 5.801762 -27.150822 -3.929665 14.700944 3.8797128 13.017963 16.721657 -17.836222 -0.80554765 9.417908 5.0443788 -8.012868 6.5767508 -1.3297818 -35.78666 15.561648 -22.204962 -19.044218 -18.862232 -18.32972 -17.783564 7.8556848 4.5893326 19.514961 -8.093017 -15.324919 0.61175287 -1.... |
55,473 | Loxtidine is a triazole that consists of 1,2,4-triazole bearing a methyl substituent at position 1, a hydroxymethyl substituent at position 3 and a {3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino group at position 5. A highly potent and selective H2-receptor antagonist. It has a role as a H2-receptor antagonist. It is... | 2.479684 7.7331986 -0.97075653 -6.58014 1.4011935 -0.81373733 -9.514179 5.7355995 -5.4738927 4.4928827 7.0559974 -8.157716 -1.1852688 9.415693 0.9101797 -3.3767576 5.151845 2.3277864 -6.944051 4.4848824 -5.7198443 0.9685769 -8.103576 -9.078684 -3.2671652 2.0061302 1.6741285 9.993925 -4.540639 -3.89615 2.1405432 0.36686... |
145,946,121 | 6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil is a nucleobase analogue that is uracil substituted with a (3-hydroxypropyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropy... | -1.6626172 4.4537845 -2.7215989 -2.3780706 -1.367801 -2.8421254 -1.9690106 3.665217 -1.1122262 2.6619449 4.2148814 -6.0062666 1.7593105 4.8228946 1.1072335 -3.2394016 1.6241257 0.008867472 -10.637913 2.205841 -3.4644427 -4.593309 -2.2509031 -5.418998 -2.921318 -0.8029367 2.4972105 5.1804466 -2.8742063 -5.3375793 -1.038... |
11,772,967 | Tryptophan N-glucoside is a L-tryptophan derivative that is L-tryptophan in which the hydrogen attached to the indole nitrogen replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a monosaccharide derivative, a N-glycosyl compound, a L-tryptophan derivative and a non-proteinogenic L-alpha-amino a... | -1.721921 6.924776 -0.0177598 -2.4074736 0.9056047 -13.454473 -3.4522443 3.3831801 2.888624 2.7683234 3.1903777 -8.971089 -3.9397228 8.469787 2.5070214 -2.8287861 3.8141806 -2.6106358 -18.075043 8.380678 -6.119136 -8.275581 -6.5479083 -5.9031415 -3.7276037 1.3985307 -0.13553676 4.9176984 -1.5102214 -6.5601983 0.2678450... |
129,626,737 | 2-hydroxytetradecanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetradecanoyl-CoA; major species at pH 7.3. It derives from a myristoyl-CoA(4-). It is a conjugate base of a 2-hydroxytetradecanoyl-CoA. | 9.348333 21.051271 7.0302424 -10.882233 7.3863926 -26.36265 -5.231417 18.462791 2.7978318 14.272637 18.76579 -17.92318 -1.341809 5.4404507 4.169529 -12.266349 3.3778043 1.2082384 -34.216415 11.549715 -24.630507 -20.154934 -17.820812 -22.172264 -17.84581 11.195484 4.784416 19.655079 -10.878363 -17.253103 -0.4872865 -4.6... |
70,679,199 | N-(2-hydroxyoctadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhe... | 4.459319 9.794189 2.9496155 -13.434824 5.9477715 -13.816151 -3.549755 10.576754 -8.707943 5.678107 12.76082 -19.118399 0.45562315 0.93195105 -2.4154317 -8.167522 -6.5353384 5.172777 -22.098495 2.2669327 -14.86925 -12.7148285 -3.687787 -21.537277 -9.743381 14.671893 1.8157464 17.156101 -10.816144 -13.822759 2.0827124 -1... |
16,216,990 | 3-fucosyllactose is a trisaccharide that is lactose in which the hydroxy group at position 3 of the glucosyl moiety has undergone formal condensation with the anomeric hydroxy group of fucose (6-deoxy-L-galactose) to give the corresponding glycoside. Found in human milk. It has a role as a human metabolite. It derives ... | -2.7676697 8.924293 4.727679 -0.06839886 0.6453662 -23.819376 2.5308506 -1.4898472 14.825555 4.5777783 -1.8035537 -6.3577285 -12.653319 10.897878 6.424601 -2.2629583 6.9520397 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414343 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 ... |
12,573,513 | Dimethylvinphos is an organophosphate insecticide, a dialkyl phosphate and a dichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. | -1.282935 5.2851877 -1.6806935 -1.8118755 1.4898647 -4.4656806 -6.0697374 -0.97810143 -0.93223965 -1.0097119 8.24485 -5.1362987 1.7019203 5.4273596 1.5289646 0.8157825 2.540151 -0.18930304 -11.632797 6.194767 -3.7904687 -2.705581 1.122312 -4.757728 -2.9627023 -0.43054512 -2.731007 7.580298 -0.5309617 -3.79351 -2.137752... |
11,635 | Octadecane is a straight-chain alkane carrying 18 carbon atoms. It has a role as a bacterial metabolite and a plant metabolite. | 2.76417 2.0841436 1.4266739 -5.1663003 2.7736216 -1.9427354 -2.4223676 4.478577 -5.647366 2.7014506 4.8827133 -7.4305887 1.3576065 -2.800865 -1.8471371 -3.3315482 -2.031412 4.3958216 -6.4599442 -1.7999377 -4.3025293 -2.3664773 1.4944763 -10.641604 -1.1187112 6.22727 -0.37374195 5.9324684 -4.7961674 -4.0093355 1.3702668... |
15,390,131 | 5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine is a member of the class of aminopyrimidines that is 5-chloro-6-methylpyrimidin-4-amine in which one of the amino hydrogens is replaced by a 1-[4-(difluoromethoxy)phenyl]propyl group. It is an aminopyrimidine, an organochlorine compound, an orga... | -0.83133936 7.639206 -2.4713838 -4.587412 2.2748227 -5.070622 -10.686368 1.8043052 -3.3418326 0.99584603 8.013984 -8.341705 -0.16609682 9.693461 1.5385158 -0.31494316 1.267047 -1.6016198 -11.77149 5.992138 -9.347778 -1.7128993 -0.480442 -5.8988423 -4.0694475 0.23183443 -0.37268713 8.0584 0.3024012 -3.6911652 1.519623 -... |
25,244,744 | CDP-4-dehydro-6-deoxy-alpha-D-glucose(2-) is a CDP-4-dehydro-6-deoxy-D-glucose(2-) in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a conjugate base of a CDP-4-dehydro-6-deoxy-alpha-D-glucose. | 2.1658595 13.626336 0.36486396 0.5149383 2.4603925 -20.17365 -0.9917066 6.9431224 11.346009 5.5393963 5.5972605 -8.296949 -7.5493994 12.928483 2.6863775 -4.422872 4.581982 -2.5200956 -24.365105 10.1896925 -9.932913 -14.225589 -11.591569 -3.2530477 -10.940465 2.5867429 -1.9506191 8.491998 -1.3206265 -9.022681 0.09278808... |
18,462 | Camphorsulfonic acid is a sulfonic acid containing the camphorsulfonate anion. It derives from a camphor. It is a conjugate acid of a camphorsulfonate anion. | 1.7375023 1.4961183 -2.014172 -0.1708946 -1.8716077 -3.4189906 -1.3968174 0.42524546 2.003553 3.9171004 5.461941 -4.0027475 -2.378413 5.07892 1.950878 -2.1903129 5.6394553 -1.1166128 -6.111996 3.2966576 -3.4184175 -5.408035 -3.3625934 0.13106613 -2.391957 0.002174452 -0.043059938 6.3906536 -3.402189 -3.4019222 -1.00400... |
443,653 | Malvidin 3-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the hydroxy group at the 5 position of malvidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a malvidin 3-O-beta-D-glucoside. | -5.81586 5.3438425 1.3448191 -1.7396919 -0.3625075 -16.413754 -6.0300364 0.08206165 5.698042 2.141838 9.3339815 -12.611513 -4.0292616 18.47641 10.605171 -1.167404 7.7778707 -2.997911 -24.055532 11.715225 -5.2380776 -10.992384 -1.8571082 -7.8075347 -3.6484063 0.9794685 -2.231548 11.604976 -1.8491106 -4.5471106 2.3277962... |
11,528,367 | 2-deoxy-D-ribonic acid is a pentonic acid that is the 2-deoxy derivative of D-ribonic acid. It has a role as a human metabolite. It derives from a D-ribonic acid. It is a conjugate acid of a 2-deoxy-D-ribonate. | -1.2419555 3.6936338 0.6801332 -2.310126 -1.6610049 -5.0487757 -1.1063482 1.3303756 -0.80291957 0.96443045 1.2772331 -4.1568465 -1.4819559 0.7548719 -0.24605358 -0.31649464 0.13628323 -1.1924174 -6.052836 2.7575755 -3.182539 -3.732528 -0.95884943 -3.5191631 -1.1064426 1.0768985 1.2285099 2.1205277 -1.2868872 -4.097389 ... |
14,325,178 | Omega-hydroxynonacosanoic acid is a omega-hydroxy fatty acid that is nonacosanoic acid substituted by a hydroxy group at position 29. It derives from a nonacosanoic acid. | 2.4304574 3.808144 2.150122 -10.20274 3.17598 -5.9910116 -2.0235417 8.865138 -7.0752363 4.417941 5.2623496 -12.0596285 0.37672082 -5.280385 -2.8969924 -5.925691 -3.188499 8.146628 -11.22859 -1.3465836 -7.2205987 -4.734771 -0.32939506 -19.603792 -2.5605814 12.467187 0.6656266 10.967575 -8.1739 -6.2719917 1.3658736 -6.35... |
24,755,536 | 7(1)-hydroxychlorophyllide a is a chlorophyllide, a dicarboxylic acid monoester and a methyl ester. It derives from a chlorophyllide a. It is a conjugate acid of a 7(1)-hydroxychlorophyllide a(1-). | 2.6150649 14.457158 -9.068682 -9.2390585 -6.5148034 -3.8378072 -14.00396 2.6336474 -2.790206 6.7011256 10.347325 -17.578045 2.36798 28.80636 5.5255 -8.852122 14.737654 -0.5574983 -20.955498 7.411534 -4.9202967 -8.512695 -0.39440644 -13.216879 -8.530683 4.094335 -1.5031954 16.5754 -5.753996 -6.235886 -2.0202742 2.628651... |
43,234 | Propiconazole is the cyclic ketal obtained by formal condensation of 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone with pentane-1,2-diol. A triazole fungicide, it is used commercially as a diastereoisomeric mixture on soft fruit (including apricots, peaches, nectarines, plums and prunes), nuts (including pea... | 0.43771845 5.6428785 -1.7287616 -2.888771 3.3459418 -4.1801043 -11.69354 3.6762407 -0.32495633 1.8481393 6.17771 -6.84179 -0.501246 4.5599327 1.6581075 -0.3307749 2.5568242 1.7984693 -12.410404 2.8737972 -5.2823434 -3.8535876 -4.8432336 -4.894993 -2.6355577 2.428654 -3.6293032 8.008642 -0.2523433 -7.3791122 2.398715 -3... |
22,298,938 | 4beta-methylzymosterol-4alpha-carboxylic acid is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a carboxy group. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a zymosterol. It is a conjugate acid of a 4beta-methylzymost... | 6.182583 5.8613935 -3.0296514 -5.159462 -7.1005473 -5.974483 -4.7454348 -0.61643434 0.36579975 9.598485 8.714212 -9.686925 -0.9851603 12.585308 3.3939278 -0.7135608 11.968253 -3.5434194 -10.44852 4.3352637 -6.0742674 -10.939293 -9.17932 -3.1050603 -9.680984 2.099255 1.3596289 19.769165 -1.305704 -7.3586283 1.6264759 2.... |
12,302,757 | 24-hydroxycholesterol is an oxysterol that is cholesterol which is substituted by a hydroxy group at position 24. It is a 24-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. | 6.0049562 5.7761664 -2.3372529 -4.402707 -5.7926407 -8.447967 -6.608609 -0.98230195 0.80290824 9.0809555 6.5359483 -9.675217 -1.7487975 12.165956 2.332783 1.3215344 7.592338 -4.4723606 -9.717802 7.1546974 -11.093061 -9.495386 -10.139484 -3.5732274 -11.06913 4.031133 1.6284293 17.451668 -1.6933595 -7.8239565 2.001584 1.... |
86,289,499 | 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-) is a phosphatidylserine 38:4 that is the conjugate base of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine. | 8.754411 16.119396 7.1488266 -14.58236 0.6818265 -15.024899 -9.094012 10.11814 -13.012299 11.302165 22.68339 -14.811572 6.053172 -4.5395722 -1.9233366 -9.409125 1.0053079 13.676675 -22.060892 1.6258203 -11.194535 -7.072858 -1.2883894 -23.701958 -9.536496 13.561364 2.0465677 20.42513 -12.493369 -14.097876 0.27210853 -13... |
7,364,357 | 9-cis-retinoate is a retinoate that is the conjugate base of 9-cis-retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antineoplastic agent, a keratolytic drug, a retinoid X receptor agonist and a metabolite. It is a conjugate base of a 9-cis-retinoic acid. | 7.2146387 5.0134983 0.7165944 -6.415713 -6.4921784 -3.822232 -7.125135 0.9146759 -5.5200024 7.220498 14.537379 -6.3030987 5.9990005 7.541793 3.9074957 -5.819562 8.063483 -1.0532603 -8.299005 2.9628606 -1.4648619 -7.132047 -4.436147 -6.15067 -7.2338915 1.4116876 6.4744205 15.630384 -2.5888712 -8.665359 -1.4296548 0.3343... |
51,351,750 | Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from ... | -5.205241 40.744427 19.128876 -11.237577 1.9375358 -95.288055 7.761576 6.8632154 52.838764 26.352776 5.6075025 -30.238792 -38.72956 36.984478 27.540089 -22.921213 26.037106 -35.52255 -121.6076 47.79563 -29.949482 -71.8229 -56.500813 -33.143307 -50.96144 11.15833 12.365257 45.84552 -0.19548148 -33.255978 6.933132 -7.991... |
161,355 | (S)-4-hydroxymandelonitrile beta-D-glucoside is a beta-D-glucoside consisting of (S)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a beta-D-glucoside, a nitrile, a cyanogenic glycoside and a monosaccharide derivative. It derives from a (S)-prunasin. | -3.081878 4.84264 1.702327 -1.0952361 1.2040339 -12.544349 -3.4343505 -0.749176 3.2209158 1.8303739 1.7731384 -4.9836655 -3.0046496 6.367714 2.474465 -1.1132436 3.3615606 -2.290963 -16.539286 7.156886 -3.030968 -6.407552 -3.8856304 -6.20928 -3.7529857 0.25391093 -0.036310945 6.0690084 0.022882476 -4.278202 1.2631618 -2... |
90,659,824 | Beta-D-galactosyl-N-(hexacosanoyl)sphingosine is a N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid. | 4.483078 11.903152 6.311198 -15.720668 5.160298 -17.92432 -5.702309 10.987757 -7.3203034 7.9013395 11.529377 -18.121183 -1.489305 -3.7055058 -1.0361683 -8.83671 -1.5427837 8.484808 -28.741022 2.6971445 -13.641768 -13.643636 -3.7560878 -28.764748 -9.40006 17.969942 2.8930337 18.057667 -11.23259 -12.6720705 4.080685 -10.... |
86,289,577 | (R)-11-hydroxylaurate(1-) is an 11-hydroxylaurate obtained by deprotonation of the carboxy group of (11R)-hydroxylauric acid; major species at pH 7.3. It is a conjugate base of an (11R)-11-hydroxylauric acid. | 1.0940007 2.0646827 0.79706204 -4.7382216 -0.7354025 -3.6258962 -1.1634736 3.4181309 -2.7414389 1.7743211 2.4726975 -5.380488 -0.0651924 -1.5452485 -1.8419639 -2.8957183 -1.4522631 1.4612148 -5.08078 0.08916891 -4.6039305 -3.5661387 -1.4112196 -7.464336 -1.6428974 4.337218 1.2108628 5.0386047 -2.9404929 -3.820877 -0.32... |
86,289,068 | Ferbam is a dithiocarbamate salt that is the iron(III) salt of dimethyldithiocarbamic acid. Formerly used as a fungicide. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an iron coordination entity. It contains an iron(3+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarb... | -1.058535 1.886873 -3.7951322 1.1752373 1.7965295 0.47666353 5.0254054 5.061524 -8.563447 10.453479 9.894503 -6.546421 3.2988286 -3.0440037 5.8014793 -5.6796513 -1.353025 -3.4536157 -8.395072 8.730044 -4.9734845 -1.704333 -7.418784 -2.5426776 -0.77802396 4.5984993 0.7502557 -1.555225 2.9030416 -14.433661 2.9438107 1.96... |
7,010,718 | Lys-Thr is a dipeptide formed from L-lysine and L-threonine residues. It has a role as a metabolite. It derives from a L-lysine and a L-threonine. | -0.5835884 3.463342 -0.91136414 -4.8723826 -0.14097846 -6.727905 -0.7354154 3.137792 -2.7866907 0.40678883 2.6581826 -6.872281 -0.5626776 -2.4213386 -2.7988472 -2.1033714 -2.1018145 -0.6101612 -7.5287905 2.9176538 -5.7878623 -4.914811 -2.5085626 -5.7478547 -2.6013107 2.6413174 1.5822392 2.1926243 -2.7367268 -4.313562 1... |
3,080,590 | 2-oxindole-3-acetic acid is a member of the class of oxindoles that is 2-oxindole carrying a carboxymethyl substituent at position 3. It has a role as a plant metabolite. It is a monocarboxylic acid, a member of indole-3-acetic acids and a member of oxindoles. It is a tautomer of a 2-hydroxy-(indol-3-yl)acetic acid. | -1.548224 3.929469 -2.7592676 -0.0428572 -0.52233493 -3.495787 -2.7704637 1.042744 -1.7135078 0.8878568 1.0250938 -3.613479 0.42776155 2.398551 0.75239146 -0.44159684 1.6120231 1.6262715 -4.172885 1.8000981 -1.9668994 -1.0854597 0.32712096 -4.439559 -0.21200156 0.4899647 -0.17190284 3.7703803 -1.7394525 -3.2263365 -1.7... |
3,862,646 | Amidotrizoic acid anion is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has a role as a topical anaesthetic. It is a conjugate base of an amidotrizoic acid. | -0.74095565 0.7248514 -0.056102023 -10.782502 -2.8656542 -5.403405 1.5017605 4.639174 -0.81983393 -0.09279084 3.7831197 -2.1787412 -0.042233087 0.547247 2.4495022 -5.5463853 2.6970103 -2.0821671 -8.530921 6.4167995 -3.9428728 -11.617144 -6.0482106 -5.2255774 2.6258364 -0.63283634 4.6047015 2.9110954 0.32394165 -5.35620... |
134,160,267 | 3-butenyldesulfoglucosinolate is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxypent-4-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite. | -1.8873334 3.359112 1.7598646 -0.5021881 -0.5564523 -8.613789 -0.3037164 0.17387223 2.3714943 6.1630125 -0.023070917 -4.552924 -2.2291145 4.5700336 3.3339198 -1.2351419 4.9520526 -4.3971834 -12.84391 6.284656 -3.7298737 -5.756521 -6.4512153 -5.8126554 -4.508356 1.8901744 1.4036586 4.7701993 -2.27064 -4.746292 -1.513318... |
4,210,951 | SB 415286 is a member of the class of maleimides carrying 3-chloro-4-hydroxyphenylamino and 2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antioxidant, a neuroprotective agent and an apoptosis inducer. It is a member of maleimides, a mem... | -1.8472024 9.433253 -5.186716 -3.38625 0.6927847 -7.5956435 -7.709081 3.5856872 -1.6500368 0.2664124 6.6802273 -6.6521077 1.8811804 7.1580157 3.8277721 -1.5567943 2.4756827 2.7309906 -10.5163355 4.5136366 -6.358694 -5.25721 1.1980563 -6.614459 -0.91437984 -1.8315508 -1.0416411 6.2443757 -2.7540188 -5.3347416 -3.669029 ... |
86,127,308 | 1-(2,3-dihydro-1H-pyrrolizin-5-yl)-2-propen-1-one is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an acryloyl substituent at position 5. It has a role as a mouse metabolite and a rat metabolite. It is a member of pyrrolizines, an enone and an aromatic ketone. | 2.3337462 3.9098632 -1.8677882 -2.653678 -1.9319639 -1.340402 -4.494538 2.3318682 -3.3102467 2.7269392 3.401375 -2.787352 1.3519505 4.536475 -0.19630444 -0.590416 5.2249002 0.47857073 -2.2937837 2.819818 -2.9593377 0.4888805 -3.111463 -3.90889 -1.4511341 -1.4668714 1.0632223 5.6141086 -1.9058098 -1.1418662 -0.3015624 -... |
24,779,131 | 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl and hexadecanoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,1... | 8.414913 16.500618 4.8919134 -12.487006 3.2247703 -12.872011 -10.572008 6.131481 -16.545189 12.767667 25.844105 -14.542892 7.883743 3.416275 1.977078 -9.3638115 4.591729 13.321753 -26.883156 3.9864683 -5.673494 -6.447266 0.7959508 -19.614977 -12.8032055 13.38415 0.7915606 24.22261 -11.917902 -15.022561 0.34219965 -12.9... |
7,808 | 4-bromophenol is a bromophenol containing only hydroxy and bromo substituents that are para to one another. It has a role as a mouse metabolite, a persistent organic pollutant, a human xenobiotic metabolite, a rat metabolite, a human urinary metabolite and a marine metabolite. | -1.8428137 0.449043 -1.1624619 -1.4593712 1.0933037 -3.4830968 -1.7910303 2.1100414 -2.494278 0.96043307 1.196719 -2.506905 0.9178451 3.5347805 2.2881985 -0.055072747 0.95937973 0.30136573 -4.7849083 1.3340048 -2.632682 -0.94085294 0.5151621 -3.620146 1.1878967 -0.54410446 -1.2997123 3.0460546 -0.43176937 -0.54492176 -... |
71,312,953 | N-acetyl-9-O-acetyl-2-O-methyl-alpha-neuraminic acid is a member of the class of N-acetylneuraminic acids that is N-acetyl-9-O-acetyl-alpha-neuraminic acid in which the hydroxy group at position 2 (adjacent to the carboxy group) has been methylated to give the corresponding methoxy group. It is a member of N-acetylneur... | -1.7793927 5.873053 0.7053415 -3.1057568 -5.355648 -10.4567995 -0.9447612 -1.3810785 3.2939582 2.7890685 3.8583567 -2.2373588 -2.3958075 1.1337576 0.8146615 0.66834897 3.9788032 -3.2479577 -12.583785 6.2723413 -2.7381067 -11.6804495 -5.796749 -3.712155 -3.6524942 0.46582106 3.5454645 6.5593386 -0.12633708 -6.5182924 2.... |
2,790 | Clobenpropit is an imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3... | -2.4729075 4.3571157 -1.9796203 -2.4885092 4.027411 -6.3888426 -8.548993 2.4302099 -5.4693184 3.279036 3.720025 -6.872665 3.9291859 3.9459276 2.7199285 -1.3741571 -0.21721819 1.6533109 -10.156442 3.9413598 -5.934368 -0.9016602 -1.7516598 -8.444885 -0.6129491 3.0696235 -1.8244811 8.065915 -4.617673 -4.859533 -2.712032 -... |
86,290,070 | 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-) is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D... | 12.269201 21.454048 8.41742 -13.047481 4.3393984 -25.928577 -3.3837647 17.795994 0.24070555 10.228033 17.95248 -16.667574 -4.567007 0.34634063 -1.9611635 -11.991154 -0.34380662 7.859585 -29.993849 7.6825504 -21.792536 -17.095663 -9.981447 -23.561563 -16.035105 14.028617 0.73136055 19.018818 -13.150348 -13.56311 -1.0580... |
16,158,208 | Linaclotide is a fourteen-membered heterodetic cyclic peptide consisting of Cys, Cys, Glu, Tyr, Cys, Cys, Asn, Pro, Ala, Cys, Thr, Gly, Cys and Tyr residues joined in sequence and cyclised by three disulfide bonds: between Cys(1) and Cys(6), between Cys(2) and Cys(10), and between Cys(5) and Cys(13). Used for treatment... | -6.6118474 24.15988 -30.976393 6.663053 -7.2641206 -18.668507 -5.912237 -0.82296324 -13.072142 7.8333745 -7.028823 -25.268776 -2.091452 13.273281 -12.449144 -0.21387681 6.2453246 15.62825 -24.87212 14.303927 -20.900528 -19.45108 -11.583288 -19.001932 -13.721457 15.9528265 0.15409344 14.0102 -10.411222 -14.741192 -4.212... |
54,677,470 | Meloxicam is a benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,3-thiazol-2-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory... | -0.7395303 5.2938776 -4.938752 -3.2654378 -0.060055166 -3.8662722 -4.753057 3.0087078 -2.9832826 1.0362781 4.5794044 -4.090256 2.7800038 7.2211194 2.077629 -3.520858 3.7410135 1.983804 -7.872834 4.2530894 -2.9769583 -2.0923958 -2.1218014 -3.7816377 -0.79942036 -2.6329308 -0.16018435 4.279776 -3.767253 -4.8957205 -1.269... |
135,760,586 | Alpha-allenylagmatine is a member of the class of guanidines that is agmatine in which one of the methylene hydrogens adjacent to the primary amino group has been replaced by an allenyl group. It has a role as a Brassica napus metabolite and an EC 4.1.1.19 (arginine decarboxylase) inhibitor. It is a member of guanidine... | 0.22061151 2.821382 -2.3465166 -2.4269614 0.42258027 -1.783989 -3.4193642 2.464188 -4.998889 4.7269435 3.5291376 -4.959758 1.7336615 -2.6612444 0.2631693 -4.1550026 0.19947964 -1.4493558 -6.5641613 2.3970392 -3.5619745 -1.438627 -3.0407567 -4.9542575 -1.7024506 3.607468 1.7272573 3.045068 -1.590494 -5.51319 -0.93868434... |
44,263,318 | 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional carboxy substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a steroid acid. It is a conjugate acid of a 3beta-hydroxy-5alpha-c... | 5.9340887 5.6019096 -3.522927 -4.6198564 -5.8936815 -7.169544 -4.70534 -0.7139021 -0.045158237 7.6455917 5.8382063 -10.352699 -2.0215144 10.820058 0.9581819 0.9472383 8.118028 -3.2399476 -8.850858 6.233625 -9.987162 -8.673011 -8.728277 -4.475489 -9.106748 3.025771 1.2079446 18.441998 -1.9869388 -5.901548 1.9877223 1.83... |
53,355,687 | Breynceanothanolic acid is a triterpenoid of the nor-ceanothane-type isolated from the roots of Breynia fruticosa and has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteroheptacyclic compound, an epoxide, a terpen... | 6.499141 3.6113029 -2.0124993 -3.341721 -9.523528 -3.1386867 -4.0380692 -2.7680268 4.4061203 10.095959 9.707965 -5.932518 -1.527164 11.660198 3.353837 0.28627086 17.365446 -2.8875053 -10.5630045 5.297655 -3.1129436 -14.912714 -12.991825 1.7534914 -10.298112 0.4710766 -0.15976888 16.459963 0.7217356 -9.234618 2.8076084 ... |
119,058,162 | (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid is a member of the class of phenazines that is 1,4,5,10-tetrahydrophenazine substituted at position 1 by a carboxy group (the R-enantiomer). It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (1R)-1,4,5,10-tetrahydrophenazine-1-carbox... | 0.6367747 6.8519015 -3.1079624 0.72054577 -1.0706846 -5.7785463 -6.185362 0.24491566 -1.311672 2.4008524 0.41144848 -2.140185 1.5978127 3.6014948 3.192312 0.5158059 2.2869678 3.3845344 -3.3029196 3.42578 -3.172554 -2.0146167 -0.0858993 -4.2625756 -0.9307227 -0.1454252 -0.8347005 3.2012227 -2.3766925 -3.005187 -1.963982... |
60,141,294 | BPDZ 711 is a member of the class of chromanes that acts as an inhibitor of histone deacetylase class III and exhibits anti-cancer properties. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of chromanes, a member of phenylureas, a nitrile and a carbamate este... | -1.8660345 0.90874845 -1.6177082 -5.065656 -1.728096 -5.7098584 -5.2759094 2.2335799 -2.644439 3.0684311 8.605458 -3.9259596 2.6232471 3.6690567 3.1959958 -3.2103355 10.84817 0.43611065 -12.241827 4.4397135 -3.531216 -6.6120014 -1.4475741 -7.844128 -1.4996884 -1.9502757 2.4733095 11.510345 -3.8796935 -8.639126 1.751253... |
45,479,679 | Trans,polycis-decaprenyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of trans,polycis-decaprenyl phosphate; major species at pH 7.3. It is a conjugate base of a trans,polycis-decaprenyl phosphate. | 3.202967 7.112087 -3.9118028 -20.167652 -9.198325 -6.4118333 -8.181084 11.578013 -8.497822 18.190416 16.43771 -11.502892 14.303958 6.8500075 8.075464 -17.10882 9.423793 2.461008 -26.672949 -14.070394 0.5101955 -12.177847 -10.13388 -20.852257 -9.949758 -1.9659746 6.3436794 35.444763 -12.148518 -14.936419 -4.66156 -1.300... |
441,093 | (3R,4S,5S,6R)-1,3,4,5,6-pentachlorocyclohexene is a chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3R,4S,5S,6R) configuration. It is an enantiomer of a (3S,4R,5R,6S)-1,3,4,5,6-pentachlorocyclohexene. | -0.7788334 3.7065978 -2.4522877 1.0786831 -0.37900236 -1.9603232 -5.767742 -3.0403337 0.19356729 0.23073412 1.7555563 0.99808466 -0.7587441 1.3036735 0.93687737 2.635958 2.1940892 -0.41639453 -7.865989 4.4322033 -3.618981 -4.336088 -0.9909603 -0.16491675 -2.9117587 1.8866732 -2.6987472 3.3406641 3.3832252 -2.1545925 -2... |
56,927,903 | Fructosyllysinate is the glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosyllysine. It is a conjugate base of a fructosyllysine. | -0.11960154 6.3300943 2.0149384 -6.3301287 -1.8242166 -9.2615185 -3.0336623 4.2607026 -3.264102 2.380812 5.4931912 -8.858602 -0.8689004 -1.338654 -2.5008726 -2.7800586 -2.7334003 -0.63638616 -10.7829075 4.06836 -8.627531 -8.079742 -4.578114 -8.798222 -3.1314797 6.0617833 3.5950449 4.3469934 -3.6377656 -7.8491626 0.1485... |
46,926,150 | Tri-trans,poly-cis-undecaprenyl diphosphate(3-) is trianion of tri-trans,poly-cis-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a tri-trans,poly-cis-undecaprenyl diphosphate. | 5.0997114 9.807823 -3.6604707 -22.161875 -9.280907 -8.879164 -7.909963 14.617701 -8.104791 20.491838 19.571152 -12.828854 15.227668 7.9208617 9.090773 -19.934652 10.237652 3.1483312 -30.661585 -14.533608 -1.4713814 -14.771803 -12.52456 -23.131779 -12.466438 -1.508314 6.665987 40.2473 -14.342491 -17.137863 -5.812314 -1.... |
91,853,759 | Alpha-D-Manp-(1->3)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residu... | -5.2879953 34.1339 14.880522 0.6424724 5.1764917 -78.03291 10.482008 3.0067039 46.859352 16.583471 0.54195285 -20.582947 -34.87422 27.9488 19.48461 -11.39884 20.128206 -29.146084 -93.546 45.95289 -23.81223 -57.099743 -45.173203 -18.778093 -39.54998 10.31273 7.936527 24.091185 4.854595 -22.686422 6.276982 -3.6475093 13.... |
86,290,101 | 2-(dihydroxymethyl)-5-formylfuran is a member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively. It is a member of furans, an arenecarbaldehyde and an aldehyde hydrate. | -0.73501205 3.652935 -1.1514393 -0.60192364 -1.7298677 -2.8876693 -2.736737 1.8444035 -1.8020558 1.2127132 3.9991446 -3.2090662 0.88751423 3.8356504 1.4756464 -1.6772099 1.4820378 -0.15475126 -6.0938497 2.0911238 -2.6599298 -2.2859306 -1.1398002 -2.4025528 -2.2507386 -0.29659373 0.09711691 3.8142116 -1.4285617 -2.39390... |
5,271,565 | Dimethyl maleate is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with methanol. It is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It is a maleate ester, a diester and a methyl ester. It derives from a methanol. | 0.7891896 1.8984973 0.4667422 -2.7253528 -2.0821426 -4.8678184 -2.1555383 -1.4768142 -1.2806389 1.4178689 5.6964912 -2.5992281 2.5787036 1.5452042 0.8436199 -1.2944336 2.6525648 -0.71334517 -4.6388583 3.7122345 0.23839444 -1.8314533 0.7020569 -3.125022 -2.8914301 -1.6817899 1.894612 4.509574 -1.1374985 -2.3737528 -0.27... |
132,282,527 | (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid is an epoxydocosapentaenoic acid (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid in which the epoxy group is located at the 13,14-position. An intermediate in the specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a conjugate acid of a... | 6.0327187 9.258893 1.2869587 -5.381159 -1.6838846 -7.468001 -6.6159306 2.6151838 -9.582543 8.617673 12.240964 -6.3243895 4.730168 3.875329 3.1693344 -6.083377 7.0895042 5.5399733 -15.442045 4.935658 -1.3992362 -4.958729 -2.5453598 -8.68825 -7.402034 5.227854 4.607369 12.24687 -3.788998 -7.605444 -0.17579448 -4.2364173 ... |
91,862,423 | Beta-D-Glcp-(1->3)-beta-D-Xylp is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is a beta-D-glucoside and a glycosylxylose. | -0.5412666 5.401013 2.1760378 -0.27351105 -0.428091 -14.263747 0.5404359 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335048 -7.376264 6.8167863 3.4703386 0.11451566 4.8330536 -5.8650856 -17.758333 8.219983 -4.079647 -10.964178 -8.237728 -3.4654129 -7.3755827 1.7988268 1.0241811 5.2671566 1.9246157 -3.0225885 2.7396226... |
11,554,659 | Ki11502 is a member of the class of quinolines that acts as a receptor tyrosine kinase inhibitor and apoptosis inducer with potential for use in treatment of leukemia and colorectal cancer. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It... | -3.5162647 8.135405 -1.9935507 -6.798558 2.970006 -10.003214 -10.381423 4.334938 -5.5279374 3.4644723 12.513006 -10.841241 3.68881 11.72976 8.340297 -3.3629196 4.287656 0.59634554 -15.284 10.374179 -6.362837 -2.302159 0.40943778 -11.0046 -0.2678582 -1.3724928 -0.34838676 11.639999 -4.0402126 -7.4386606 1.7532334 -1.391... |
51,351,679 | 3-(3-bromopropyl)-5,5-dimethyldihydro-2-furanone is a butan-4-olide having a 3-bromopropyl group at the 3-position and two methyl substituents at the 5-position. It is an organobromine compound and a butan-4-olide. | 0.19768858 -0.7780509 -1.4022754 -0.342825 -1.6535571 1.0045936 0.98733664 1.8817749 0.91749716 2.1935096 1.7168695 -3.7660055 -1.5245693 2.0981033 -0.5093564 -1.4263868 4.05524 0.44291192 -4.4126005 -0.5697714 -1.027196 -4.447701 -2.8098934 -1.1476501 -1.5424432 1.9054732 -0.21863717 5.63767 -0.10641428 -2.9892623 1.1... |
91,666,425 | N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine. | 9.491213 16.514746 7.3214583 -19.982368 4.8496795 -13.372483 -9.234715 16.310661 -14.3855 13.136958 19.950464 -18.644543 7.7199454 -8.009409 -2.5219595 -13.323582 1.6246495 17.860033 -27.079254 -0.06403004 -13.423228 -9.651414 -0.006052565 -34.53336 -10.326715 19.860418 2.9565036 27.162722 -17.856113 -17.781086 1.15559... |
50,909,892 | Anthropyranosyl-(1->3)-Rhap-(1->3)-Rhap-(1->2)-Rhap is a linear amino tetrasaccharide comprising the unique bacterial sugar anthrose at the non-reducing end and three L-rhamnopyranose units joined by sequential (1->3)-, (1->3)- and (1->2)-linkages. | -5.0813446 7.211801 3.8796115 -0.8869705 -1.7123014 -27.803198 4.385942 -2.31502 17.390974 8.420154 -1.0254015 -4.9378815 -15.289152 15.37588 9.392232 -1.0314612 14.451433 -12.862946 -39.021317 16.49083 -11.736184 -25.823755 -13.511803 -7.506463 -15.848043 3.8049026 2.2054768 13.88951 1.5457106 -10.052144 4.304346 -2.1... |
3,086,461 | Triptolidenol is a tetracyclic diterpenoid that is isolated from Tripterygium wilfordii and exhibits anti-inflammatory properties. It has a role as a plant metabolite. It is an epoxide, a gamma-lactone, a secondary alcohol and a tetracyclic diterpenoid. | 2.9276698 4.2666707 -1.2975264 -0.55192983 -7.578603 -3.3998444 -5.3668966 -1.1225203 4.7927666 7.171946 5.127729 -1.2510225 -2.3250701 10.092934 3.288733 -1.9575007 13.639967 -0.8438699 -12.787797 3.2901044 -2.3102038 -12.588772 -9.47674 0.4390221 -9.435952 0.627743 0.40664354 14.16964 0.53085995 -5.4318924 2.4715695 ... |
135,563,717 | Andrastin E(1-) is an enolate anion resulting from the deprotonation of the enol group of andrastin E. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It is a conjugate base of an andrastin E. | 4.105246 4.881671 -2.4363127 -4.5942936 -8.266534 -3.4669142 -4.754758 -0.8861871 4.462375 7.2153893 10.577228 -10.01166 -1.3659921 15.556359 3.2963085 -3.634732 15.485874 -3.935539 -13.008662 4.611574 -0.47600788 -14.029267 -5.4298034 1.4674985 -7.693194 0.48428077 -1.113577 13.81457 -1.3551396 -9.847823 1.483128 0.87... |
25,244,388 | N-carbamoylputrescinium(1+) is an ammonium ion that is the conjugate acid of N-carbamoylputrescine, arising from protonation of the primary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-carbamoylputrescine. | -0.37796667 1.2501444 0.5083146 -2.9045894 2.0139847 -2.44898 -1.5182767 2.6434748 -2.095368 2.6106024 2.7858965 -2.7230318 0.90078944 -3.3909862 -0.8199693 -2.9950664 -1.3175592 0.1885679 -3.5083232 0.32904187 -2.9422646 -1.7736855 -2.140277 -4.454154 -0.13779473 2.8876576 1.5562024 1.9013382 -2.0576794 -2.4596484 -0.... |
86,290,189 | Hexadecanoyl-AMP(1-) is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of hexadecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a long-chain fatty acyl-AMP(1-). It is a conjugate base of a hexadecanoyl-AMP. | 4.1511173 12.66536 3.0819747 -6.4623175 5.9479384 -16.75376 -6.7254596 11.563299 3.360764 7.321746 9.074589 -15.727141 -2.6291788 5.794195 2.7516415 -5.7411795 1.1089458 2.3767416 -23.320576 4.8028755 -11.7734 -9.100313 -10.667642 -12.81206 -9.187829 6.907996 -2.4856975 11.66931 -4.3745756 -11.440868 2.8122692 -2.16740... |
24,798,714 | Cis-3,4-didehydroadipoyl-CoA semialdehyde is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). | 5.334285 21.928331 3.682666 -5.224476 5.5180755 -25.376404 -3.1415708 14.698335 3.6749823 14.947867 17.469978 -13.679309 0.1466189 10.21921 6.7266707 -7.960499 9.890856 0.07071462 -34.80183 15.466783 -18.433563 -17.458822 -19.374247 -15.590671 -17.544672 6.919109 4.849337 19.426218 -7.1492805 -14.274764 -0.7668911 -0.7... |
9,882,882 | (S,S,S)-nicotianamine is the (S,S,S)-stereoisomer of nicotianamine. It has a role as a chelator, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It derives from a (S)-azetidine-2-carboxylic acid. It is a conjugate acid of a (S,S,S)-nicotianamine monoanion. It is an enantiomer of a (R,R,R)-nico... | 1.3923234 4.8652563 -1.795823 -5.7471595 -0.821097 -7.086399 -1.0356979 4.3417735 -2.8430853 1.5349194 2.7926614 -8.209849 -1.2310505 -0.4409265 -2.2030058 -2.3202262 1.48276 0.15271288 -6.0330763 5.2291403 -6.0905232 -4.2438383 -5.6805954 -7.76081 -2.6291409 3.0043683 2.6116683 4.800413 -4.41314 -4.9435077 -0.18678406... |
24,898,686 | Colossolactone VIII is a tetracyclic triterpenoid that is A,B-dihomo-19-nor-4-oxalanosta-1,8,19,24-tetraen-26,22-olide substituted by an acetoxy group at position 15, a hydroxy group at position 23 and an oxo group at position 3 (the 22S, 23R stereoisomer). It is isolated from the fruiting bodies of the Vietnamese mush... | 3.7402062 9.418236 -7.4028416 -1.62715 -8.770189 -8.253471 -9.497521 1.1101192 4.249853 11.202851 8.387739 -9.683092 -1.3216864 19.856977 5.9681406 -3.7983968 12.710471 -2.2533498 -17.053024 6.2504935 -6.603167 -17.654514 -10.578909 0.3353998 -8.070587 1.191986 -0.2954903 19.921522 0.90002835 -10.7911625 2.1812763 -3.6... |
46,872,827 | Rel-(+)-(1R,4S,10R)-4-hydroxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone,... | 4.4724092 5.2724714 -4.6696167 -1.6657019 -4.7677746 -3.071813 -8.084816 0.06900972 0.82726336 7.1479177 2.623677 -4.5519133 0.0468041 13.490932 2.9620929 -1.2970006 7.323165 -1.5497162 -6.8637958 5.8164682 -6.216797 -7.397141 -8.200977 -0.49176347 -5.25585 1.7510036 -0.18955946 11.709574 -0.9589802 -4.8745384 2.160802... |
86,289,301 | Para-LP-01 is a lipopeptide consisting of the methyl ester of a D-Phe-N-Me-L-Val-L-Ile-L-Phe-L-Ala hexapeptide, to the nitrogen of the D-phenylalanine residue of which is linked a C20 (icosanoyl) fatty-acyl chain. It is a major cell wall lipopeptide of Mycobacterium avium ssp. paratuberculosis (MAP), the causative agen... | -0.09764299 11.165099 2.5743608 -21.777674 -0.9121411 -19.457003 -8.429651 8.243572 -17.669949 5.353798 16.331951 -20.06666 4.6588645 -2.1354327 -0.5557133 -11.719332 -2.840332 3.1837707 -21.176594 7.487571 -20.047434 -8.784383 -1.5041412 -24.416271 -7.152233 7.5103455 5.6196055 17.751478 -9.739318 -17.297865 2.3756258... |
10,786 | 2-deoxypentose is a hydroxyaldehyde that is pentanal carrying three hydroxy substituents at positions 3, 4 and 5. It is a deoxypentose, a hydroxyaldehyde and a triol. It derives from a hydride of a pentanal. | -1.3334515 3.9168491 0.8409628 -1.2514398 -2.3543925 -4.126533 -1.6880916 1.5235343 -1.8942647 2.3166282 3.1890094 -3.584187 -0.8494752 1.950868 0.1499473 -0.25819692 0.5839995 -0.3778093 -6.2984295 2.005734 -3.1374962 -3.0058672 -1.6531029 -2.546666 -2.0277834 1.7959912 1.4011111 2.7266488 -1.124159 -3.479406 0.229675... |
2,585 | Carvedilol is a member of the class of carbazoles that is an adrenergic antagonist with non-selective beta- and alpha-1 receptor blocking properties which helps in the management of congestive heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an alpha-adrenergic antagonist, a vaso... | -4.427834 8.572849 -1.4876171 -3.5785646 4.0932007 -8.485777 -10.1733055 2.7049632 -6.3038297 2.0820599 7.602979 -6.9986224 0.99697673 9.3677635 6.9842067 -3.9686253 2.6901395 2.123415 -14.753807 7.543762 -6.572063 -1.43757 0.47812074 -9.948745 -2.0995758 0.16568893 -0.51863414 11.321234 -3.702725 -5.4456367 -1.3022242... |
440,776 | Coproporphyrinogen I is a coproporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a coproporphyrinogen I(4-). | 3.9626758 9.630633 -7.980406 -5.912948 -8.315042 -3.78079 -0.6429891 10.360789 1.9998984 -3.6071157 -2.627803 -14.08811 6.906243 28.551723 1.3763182 -7.108179 16.727024 2.6798823 -14.461633 5.936446 -9.090562 -10.130504 -3.0457563 -18.3325 -4.1864204 3.4748957 4.8095093 18.774734 -11.012333 -6.6513166 -9.240473 0.81791... |
5,482,344 | GW296115X is an indolocarbazole compound having methoxy groups at positions 3 and 9 and an additional fused pyrrolidine-2,5-dione ring. It is an inhibitor of BRSK2 kinase, PDGF-dependent receptor autophosphorylation and cell proliferation. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) i... | -5.0956526 7.1858144 -5.7875223 0.7269799 0.017535258 -7.7888746 -6.3856626 1.5157793 0.8261538 -2.1484728 5.1352444 -10.00042 1.816105 18.828165 6.7210264 -2.3896296 6.4754825 2.764485 -14.662479 7.331793 -4.9853477 -3.4482381 2.6551054 -7.3627706 -1.6347486 -2.7708764 -1.4949058 9.932574 -4.2513113 -3.0839455 -2.4538... |
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