CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
68,158 | 4-methylpent-3-enoic acid is a methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4. It has a role as a bacterial metabolite. It is a methyl-branched fatty acid, a volatile organic compound, a monounsaturated fatty acid and a short-chain fatty acid. | -0.52183163 0.73413634 -1.1722538 -1.7876151 -2.09176 -1.9196827 -0.45176464 0.79288083 -1.0373707 1.9979624 1.710284 -1.8452947 1.2811412 0.7339846 1.0408652 -1.4786528 1.1351417 -0.9537275 -3.610671 -0.3544845 0.37705153 -2.1577203 -1.095767 -2.9651392 -1.0297214 -1.0207481 1.0336107 3.8645349 -1.0643272 -2.0940437 -... |
11,158,353 | Fluopyram is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethylamine. A fungicide used for foiliar application and as a seed treatment in order to control botrystis, powder... | -3.3781302 7.6911783 -2.9938622 -2.0884676 5.0566664 -4.0910826 -13.888718 1.0252135 -5.123513 5.232952 9.325898 -4.497992 -1.8695179 9.562295 -1.3247933 1.1100574 8.283846 -2.988449 -14.209472 7.72196 -15.043759 -0.80763835 4.050287 -9.56861 -5.14914 0.08986827 2.6654487 6.1681113 2.406507 -2.9784997 -5.129634 2.24239... |
7,075,028 | Dehydroabietate is a monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a dehydroabietic acid. | 4.0641847 3.9384527 -1.4747784 -3.5834725 -4.805939 -4.0892444 -4.462481 -0.23635298 -1.576715 3.8948953 8.108554 -7.5067253 -0.28501177 8.483077 2.215594 -0.27224445 6.1974025 -1.0021994 -4.79814 4.2231565 -5.430443 -5.451883 -4.7769556 -2.3160503 -3.6679144 1.3659319 -0.8378546 10.992305 -1.8152649 -5.305806 1.202497... |
102,571,802 | Prostaglandin H1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It derives from a pros... | 5.148754 8.305014 -0.6835931 -4.3315544 0.34222168 -7.592777 -5.9561586 4.364285 -3.8121448 5.240562 4.4811683 -5.7787623 -1.6099265 2.9185565 -0.6656881 -2.8921752 3.1201925 3.0593197 -11.150433 2.8985288 -5.7648797 -7.3362145 -4.633263 -8.840378 -5.8269367 8.175844 2.8413868 10.303023 -2.4388337 -6.183015 0.09932446 ... |
71,774,137 | Alpha-L-Fucp-(1->3)-alpha-D-Glcp is a glycosylglucose consisting of alpha-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose. | -2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398644 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0... |
443,651 | Petunidin 3-O-beta-D-glucoside is an anthocyanin cation that is petunidin substituted at position 3 by a beta-D-glucosyl residue It has a role as a metabolite and an antioxidant. It is an anthocyanin cation, a beta-D-glucoside and an aromatic ether. It derives from a petunidin. | -4.5464735 5.2164607 1.4615576 -3.2636921 0.8318242 -17.664814 -5.623003 0.16680235 4.511783 1.9709872 9.038594 -12.432261 -3.022553 18.151377 12.49989 0.779789 8.805543 -3.3299642 -24.4184 11.022766 -5.1167717 -12.949543 -0.6199384 -9.488384 -1.5941473 1.3603148 -0.3704476 11.956566 -1.8702257 -3.1508539 1.5075315 -1.... |
135,509,759 | Red chlorophyll catabolite is a member of biladienes. It derives from a biladiene-ab. It is a conjugate acid of a red chlorophyll catabolite(2-). | -1.3594942 13.1760235 -10.4714 -3.2312067 -9.812224 -2.134839 -7.163385 3.3089485 -0.60272586 1.194382 5.2133837 -13.223848 8.047962 26.388308 1.840109 -6.348029 14.19124 2.6150563 -21.50216 6.2473903 -3.420073 -7.9819 -2.2492712 -11.352153 -7.949506 -0.9663532 1.6512691 16.029577 -6.887189 -8.074214 -2.9969192 -2.0952... |
72,193,737 | 5'-CUUIGCm(1)IUGCGp-3' is a tRNA oligonucleotide comprised of one inosine, one 1-methylated inosine, three cytidine, three guanosine and three uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-U-U-I-G-C-m(1)I-U-G-C-G and with a phosphono group at the 3'-terminus. | 10.7591095 101.18103 -3.1698027 6.3821783 30.662657 -138.80992 -21.197315 64.781204 78.14247 30.765776 43.76074 -80.667244 -32.71717 108.06421 23.404232 -23.491346 34.53994 -9.841425 -175.1926 81.25997 -70.02276 -69.59582 -97.46949 -35.913033 -70.0444 1.882875 -16.682451 62.783714 -7.338453 -62.10755 10.12212 10.693125... |
56,927,674 | Sodium stibogluconate is a D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis. It has a role as an antineoplastic agent and an antileishmanial agent. | 1.5420452 10.654041 0.6055222 -0.9766061 -11.020666 -10.3097925 2.1201966 -1.9283092 4.5189767 3.579868 5.83225 -4.873749 -5.868269 0.7087872 -1.6649237 -8.841629 -1.3992224 -3.69186 -16.02816 11.090585 -10.6186075 -4.136489 -12.557 -2.6583939 -8.154834 4.6277103 -0.57837117 2.7262378 1.9100742 -6.402839 1.1034257 -7.9... |
38,348,319 | Oroxylin A 7-O-beta-D-glucuronate is the monocarboxylic acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an oroxylin A 7-O-beta-D-glucuronide. | -3.2850645 6.6252933 0.71616787 -2.4768867 -1.2518858 -16.401802 -6.406793 2.2534738 3.8857102 2.5899117 7.4616375 -9.461697 -4.8290067 13.481213 7.7410474 -3.1190083 5.9962525 -2.9310486 -19.278439 9.870475 -6.7561255 -8.85105 -3.3002136 -7.5000415 -2.4198024 0.44822368 -1.5151622 8.951138 -1.5533634 -4.7023654 -0.660... |
138,911,133 | Quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid moiety of quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside]. Identified in Fig. S20, peak 1 It is a conjuga... | -2.3280268 12.404549 1.6066998 -5.9153514 0.62279767 -30.771925 -7.58588 5.4550853 8.955683 5.879263 14.431834 -18.372591 -5.692163 21.658556 14.681942 -3.9124556 11.908924 -6.5048127 -37.59753 16.508797 -11.114812 -21.19113 -7.6687965 -14.545591 -6.990532 1.0085759 2.3893814 17.599262 -3.8301759 -9.164941 -0.56690323 ... |
15,530 | Ioxynil is a nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a nitrile and an iodophenol. | -1.2054349 -0.02035831 -0.29938158 -4.125768 -0.11128354 -3.5310376 -2.4779403 1.1420429 -0.81991327 -0.17158206 2.6326153 -3.2457826 0.34458894 4.3106737 1.9862957 -1.9301031 3.4963737 0.9520786 -8.2107315 4.3469725 -0.90501785 -3.7620986 -2.6045017 -3.3740966 1.4632366 0.28883585 -0.35579515 2.7151086 -0.044799678 -1... |
25,246,035 | L-canaline zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-canaline; major species at pH 7.3. It derives from a L-homoserine zwitterion. It is a tautomer of a L-canaline. | 0.37615746 1.2727056 0.83615327 -2.1573384 -1.3209956 -2.6906908 0.26777482 1.40743 -0.9053082 1.2285886 2.825071 -2.9841323 0.15720284 -1.7470071 -1.204036 -2.2666879 -2.671021 -0.24968812 -2.0684948 0.9759822 -4.2365 -2.7150695 -2.7898731 -3.294428 -1.4286984 2.096766 0.51328385 1.515085 -0.089512065 -3.000464 -1.151... |
72,193,829 | (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA. | 13.505405 26.705078 9.344035 -17.285076 6.882236 -29.357126 -11.381022 20.45756 -7.1508665 21.547874 31.877506 -22.722992 4.5312247 5.8600826 6.3435707 -15.898643 7.740171 9.996891 -44.01389 11.693261 -23.471643 -19.293488 -16.322784 -33.171074 -22.488434 18.186789 6.2291613 32.487057 -16.405771 -21.812353 -0.026509874... |
86,583,475 | 3-methylpalmitoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylpalmitic acid, It is a methyl-branched fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a 3-methylpalmitoyl-CoA(4-). | 6.832237 21.180122 4.506594 -10.149986 8.550523 -26.402288 -3.2290835 17.909319 2.4782953 14.279006 16.30385 -19.413897 -0.6071821 7.666495 4.534955 -9.916941 5.6070685 1.2251561 -37.108635 13.784849 -22.999704 -19.386229 -18.540882 -22.657799 -17.46661 10.302732 4.293366 22.374409 -10.227847 -16.240076 0.97799194 -2.3... |
24,892,746 | DTDP-4-amino-4,6-dideoxy-alpha-D-galactose is a dTDP-4-amino-4,6-dideoxy-D-galactose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-amino-4,6-dideoxy-alpha-D-galactose(1-). | 3.6282206 13.670095 -1.849403 1.6649896 1.5625823 -17.713621 1.1519177 6.79305 12.663941 3.491174 3.7505925 -8.227858 -5.6816473 15.490953 2.7069216 -1.0270182 7.796917 -2.5685685 -26.70387 13.517548 -8.475253 -14.894269 -11.944168 -4.1112566 -10.507975 1.3711119 -1.4520869 10.379245 -1.4028007 -8.510112 0.4979612 1.07... |
71,668,312 | 1-myristoyl-2-oleoyl-sn-glycero-3-phosphatidylglycerol(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as myristoyl and oleoyl respectively; major species at pH 7.3. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and a phosphatidylglycerol 32:1... | 6.4361434 13.829216 5.881445 -13.062325 2.7319694 -12.250353 -6.085374 11.073469 -7.4759116 7.4579005 14.075286 -13.218762 2.4596224 -5.093834 -2.5336785 -7.78083 -0.18787995 10.759521 -19.918169 1.0859 -11.042992 -7.175197 -0.4509796 -21.818148 -7.6243997 11.45275 0.7312019 16.733603 -11.64287 -12.019819 1.5321366 -9.... |
25,246,091 | All-trans-tridecaprenyl diphosphate(3-) is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-tridecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-tridecaprenyl diphosphate. | 5.3478947 10.667656 -4.630569 -26.198336 -11.092395 -9.636645 -9.550514 16.590551 -10.088696 23.793032 22.171656 -15.00151 18.297676 8.976573 10.605825 -23.14202 12.163268 3.7773652 -35.539913 -17.590084 -1.035217 -16.725462 -14.079322 -27.261335 -13.95218 -1.716182 8.033561 47.216198 -16.657888 -19.99982 -6.5627713 -1... |
5,280,360 | Prostaglandin E2 is prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins. It has a role as an oxytocic, a human metabolite and a mouse metabolite. It is a conjugate acid ... | 2.7177987 8.863368 -1.4295304 -4.1505547 -1.4629797 -6.945542 -4.602126 2.5019803 -4.6941767 5.770996 5.5782986 -6.1271124 0.21553698 4.739222 0.6342676 -1.647928 5.9852533 2.7853615 -12.402697 4.7878366 -4.2481465 -6.9474983 -2.3074956 -8.82679 -5.3620934 6.0094194 3.0391948 11.53753 -2.803362 -5.504718 -0.17007463 -4... |
454,092 | N-undecanoylglycine is an N-acylglycine with an acyl group that is undecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and an undecanoic acid. | 0.9918462 2.41241 0.45084143 -5.2081027 1.4220905 -3.3857498 -1.3028411 4.50957 -3.8134396 2.244766 2.8947232 -5.2681217 1.3851207 -3.678777 -1.2323356 -3.9244459 -0.04531667 2.24477 -5.9744973 0.98276025 -4.101542 -4.3108087 -0.44441164 -8.876687 -0.9941092 4.807949 2.240992 4.1719227 -4.1055017 -5.343172 -0.21899809 ... |
70,678,798 | Oceanalin A is a glycosphingolipid isolated from a marine sponge Oceanapia sp. that exhibits antifungal activity against fluconazole-resistant yeast Candida glabrata with an MIC value of 30 mug/ml. It has a role as a metabolite and an antifungal agent. It is a glycosphingolipid, a dihydroxyquinoline and an ether. It de... | 0.887431 9.708643 0.9349539 -8.911801 0.46831724 -17.374464 -5.0792923 4.3662558 -2.5405352 5.485969 8.985073 -19.03968 -2.1063426 9.549655 2.9539282 -2.3045318 3.3623583 3.1117454 -26.79284 9.317461 -11.965992 -12.330837 -5.5356784 -20.471943 -8.502831 13.155358 1.7357148 20.521101 -6.2583637 -7.7716713 3.7778382 -6.1... |
13,548,104 | (6S)-6-methyloctan-1-ol is an alkyl alcohol that is 6-methyloctane carrying a hydroxy group at position 1 (the S-stereoisomer). It has a role as a Daphnia pulex metabolite. It is an alkyl alcohol and a primary alcohol. | 0.7186693 0.9823275 1.0150962 -3.558843 0.0017620176 -1.4964774 -1.1933181 1.4221226 -2.6135015 1.8070545 1.9287823 -4.9071407 0.07703513 0.6475458 -0.724053 -1.9894043 -1.0057712 -0.0034841113 -3.2693462 0.45060837 -3.2305317 -1.7041724 -0.8131749 -4.624391 -1.6584693 1.8071982 0.3004116 4.3467565 -2.2882538 -2.480913... |
72,196,309 | Isavuconazonium sulfate is an azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an ... | -2.6523526 13.807771 -7.0457973 -7.2683954 1.9529207 -13.686074 -17.64095 7.9573255 -7.5260487 9.276623 11.187356 -12.894594 2.4047186 16.228064 4.8271523 -9.308252 5.46233 1.6935725 -25.790098 12.276564 -14.184855 -4.792517 -4.8041215 -16.313967 -8.127836 -0.62891996 -1.507195 14.136239 -4.518857 -13.092031 1.1305597 ... |
11,966,114 | 4,8,12-trimethyltridecanoyl-CoA is a multi-methyl-branched fatty acyl-CoA that is the S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A. It is a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a 4,8,1... | 5.4724727 20.085564 2.7275467 -11.075162 5.8641205 -26.725687 -2.046397 17.056555 4.036598 13.620555 14.196592 -21.02353 -1.3148139 10.790911 4.5810404 -10.150133 5.5341387 -2.8589616 -35.247406 14.975985 -24.192198 -19.271826 -21.720587 -20.070559 -18.664028 7.904552 5.2566733 23.43753 -9.760719 -16.361147 0.40643302 ... |
69,620,814 | Sambubiose is a disaccharide consisting of beta-D-xylose and beta-D-glucose linked via a 1->2 glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose. | -0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809093 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.4654133 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226... |
5,982,226 | C3-indocyanine cation is the cationic form of a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion. | 4.487749 7.226094 -2.4902623 -3.354 0.22049057 -5.063263 -10.126878 4.1616473 -7.1887326 6.588578 14.169212 -10.543883 2.5774167 12.651013 6.7712035 -7.6111393 8.480776 2.6028912 -10.240486 3.3845546 -2.7518003 -4.9393744 -2.350949 -4.8483067 -0.98458886 -0.20737132 0.36532265 11.563415 -4.686944 -12.036748 -1.5506376 ... |
2,733,505 | N(6)-acetimidoyl-L-lysine dihydrochloride is a hydrochloride salt prepared from N(6)-acetimidoyl-L-lysine and two equivalents of hydrogen chloride. A selective inhibitor of inducible nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a N(6)-acetimidoyl-L-lysinium(2+)... | -0.09262968 2.8771768 -3.890595 -2.0562108 -0.10565479 -3.153873 -2.1327584 2.1781976 -3.883123 2.7643373 2.3805335 -7.2599225 0.15105514 -1.655359 -1.233068 -2.1685445 0.17930105 -0.8277283 -7.5780334 2.1396673 -2.633472 -1.9187155 -2.150865 -4.3332424 -1.7759755 2.377421 -0.59797513 2.9771385 -3.2226067 -4.862817 -0.... |
23,657,871 | 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by 4-octylphenyl groups. It derives from a hydride of a fluoranthene. | -2.9783492 11.787401 -4.9281936 -10.977444 7.8140655 -16.252687 -16.837973 12.699442 -15.135377 5.7355347 12.354289 -20.84964 3.611752 18.668585 8.584927 -6.7847147 4.6164317 7.712308 -23.290838 5.9065266 -14.217572 -4.3436837 3.312549 -24.952932 5.23437 3.3411841 -5.320628 21.496227 -9.293062 -9.009969 -3.2086523 -2.2... |
54,691,350 | Descarbamoylnovobiocin is a hydroxycoumarin that is novobiocin lacking the carbamoyl group from position 3 on the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin, a hexoside and a monosaccharide derivative. It is a conjugate acid of a descarbamoylnovobiocin(1-). | -2.1763508 5.653418 -3.3779378 -6.056933 -2.821361 -10.993145 -5.396656 3.7017908 2.7810166 3.7107747 10.730761 -10.097254 -0.84621304 16.452492 9.887897 -4.2363176 12.628464 -3.0917969 -23.882254 6.2714734 -4.1647873 -14.653158 -2.935885 -8.494741 -2.2781947 -1.6070564 1.5762402 17.221798 -3.3516598 -7.9891443 0.76947... |
122,391,287 | 13(R)-HPODE(1-) is a 13-HPODE(1-) that is the conjugate base of 13(R)-HPODE, obtained by deprotonation of the carboxylic acid function. Major microspecies at pH 7.3. It is a conjugate base of a (13R)-HPODE. It is an enantiomer of a 13(S)-HPODE(1-). | 4.5225153 5.383796 1.9324024 -6.538425 -0.6718036 -6.9555674 -3.2522533 4.197974 -6.308742 5.2487264 7.8428173 -7.264075 2.8968823 1.0103612 0.15793163 -5.2367215 1.6481123 4.268075 -9.72025 2.2919197 -5.30062 -4.3250294 -1.8790957 -10.502659 -3.8457491 6.5475626 3.6328952 10.848488 -5.5413084 -6.0059195 -2.0209355 -5.... |
44,561 | Trisodium phosphonoformate is the trisodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral t... | 1.3702089 1.527541 1.8244301 -0.9106081 -2.8063796 -2.8427296 1.3349491 2.0840616 0.24787119 1.780954 4.0011153 -0.72474754 -0.55154383 -0.44292006 -0.055659357 -2.9884465 -1.2341866 0.09841266 -3.1965218 1.6911173 -4.2092295 -3.140679 -2.4539528 -0.5828074 -2.5358272 0.36562803 -0.49295792 0.45257938 -0.84688836 -2.80... |
28,647 | Didesethylflurazepam is a primary amino compound resulting from the dealkylation of both ethyl groups of the anti-insomnia drug flurazepam. It is the major metabolite of flurazepam. It has a role as a GABAA receptor agonist, an anticonvulsant, an anxiolytic drug, a sedative and a drug metabolite. It is a 1,4-benzodiaze... | -1.1982994 7.372911 -4.5454707 -1.1767273 3.0201907 -5.595148 -11.337121 3.205179 -3.9823074 1.3392003 4.4094167 -6.2321787 -1.1274862 7.4557943 -0.35213554 -0.7699159 3.3496938 3.1829581 -9.369136 4.6242647 -5.5862827 -0.91812843 -1.75793 -6.483321 0.4355947 -0.19183213 -2.3126335 5.665572 -1.2250818 -4.860403 -1.6202... |
70,678,926 | N,N-diacetyllegionaminate is a carbohydrate acid derivative anion that is the conjugate base of N,N-diacetyllegionaminic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N,N-diacetyllegionaminic acid. | -1.6824621 3.9312184 1.3061559 -4.7960854 -5.6051035 -10.3296 0.44107145 -0.59434927 2.4160666 3.0420885 4.1418257 -2.2375515 -2.7612486 -1.2651987 0.09222284 -0.8830311 2.630513 -4.2604427 -9.8273535 5.381711 -4.7400684 -12.1309 -7.0639696 -2.845306 -3.7558374 1.0150573 4.961958 5.430108 -0.03767266 -5.7532725 2.20056... |
51,041,097 | 11alpha-hydroxyasiatic acid is a pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of asiatic acid. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid ... | 3.8066494 4.799336 0.39638928 -3.2938867 -6.9151125 -9.120984 -3.5246587 -3.1048808 7.5871687 10.345429 7.043233 -7.7883506 -6.3540807 15.279068 5.1064477 2.9576542 17.029493 -5.0758185 -16.083958 8.35306 -5.850103 -20.142504 -11.307563 0.41097295 -10.329569 4.9561934 -0.2569874 16.325384 0.2824729 -9.279654 3.6351004 ... |
3,593,277 | 2-oxobutanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a short-chain fatty acid anion. It derives from... | 1.0772927 1.4132763 0.84573436 -1.5874587 -1.9168597 -2.2095473 0.3020775 1.1787682 -1.7259495 1.8303273 1.7725757 -1.7928828 0.46198297 -1.7692053 -0.96719044 -1.7639123 -0.0061094835 -0.024025813 -1.4859757 0.95981854 -1.5728782 -3.00693 -0.87414604 -2.0540612 -0.9787483 0.59226394 1.4174793 1.6402798 -0.93787366 -2.... |
91,528 | 3,4-dihydroxyphenylethyleneglycol is a tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position. It has a role as a metabolite and a mouse metabolite. It is a member of catechols and a tetrol. | -2.2051396 2.5895255 0.1485496 -2.921518 0.045455657 -4.509073 -2.5482836 1.0438099 -1.6314404 1.0910686 4.4961567 -4.46301 0.22707134 4.1310725 3.188051 1.2349589 1.4040407 -0.11663492 -6.97141 2.8057628 -2.8801296 -3.837376 0.016372144 -3.8210618 0.6039909 0.11249557 0.34286717 4.1802387 -1.3938909 -1.8358748 0.22371... |
5,280,535 | Trans-p-coumaryl alcohol is 4-Hydroxycinnamyl alcohol with E-configuration of the propenyl double bond. It is one of the main monolignols. It has a role as a monolignol. It is a phenylpropanoid, a member of phenols and a 4-hydroxycinnamyl alcohol. It derives from an (E)-cinnamyl alcohol. | 0.0075785816 3.3361812 0.07808323 -2.6418884 0.7685654 -4.8564095 -3.8684077 1.2550304 -3.3038025 2.5172477 5.5405283 -4.056345 2.1307383 4.02277 2.911178 -0.77476895 1.7765993 1.3251339 -5.222214 2.6402965 -1.604291 -1.6174725 -0.0008355668 -4.7023535 -0.2561376 -0.032580018 1.0698594 5.3268065 -1.8650138 -2.016425 -0... |
86,289,417 | Sodium[alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone] is the sodium salt of a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It contains an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1... | 2.0560737 9.447214 1.7877767 -3.7525456 -7.9984446 -12.4921665 -3.2572746 0.5019405 7.466879 6.0208483 4.792105 -2.9669743 -5.821381 7.699753 0.8796006 0.558498 10.212862 -2.7328658 -19.071936 9.498674 -5.169896 -16.083279 -12.987984 -3.3279502 -8.751471 2.3403058 3.0460413 9.8368 1.5554248 -5.5861464 4.311518 -7.91839... |
443,199 | 4-CDP-2-C-methyl-D-erythritol is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol(2-). | 2.8339393 13.227208 1.5100275 0.2691837 1.0131001 -17.559776 -1.0633702 7.1198688 7.5239096 7.805008 6.9063616 -8.066594 -3.7573264 10.7809 2.2635431 -2.8316746 7.467294 -0.92429864 -22.648096 9.517709 -8.60248 -10.273092 -9.804506 -6.2677407 -10.706188 1.8571172 -0.80898887 10.578268 -3.3761024 -7.5101156 -0.17271627 ... |
444,514 | Beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of three N-acetyl-beta-D-glucosamine residues linked (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. | -6.270971 7.3500943 4.59784 -2.1028857 0.44776586 -25.899948 3.8373861 -0.52470887 14.89659 7.3733096 0.9886497 -6.1518397 -11.157231 3.9515939 6.108741 -4.003056 6.881258 -13.499817 -29.288773 14.493179 -7.7470646 -21.919405 -15.937486 -7.3887396 -9.691214 1.8873844 5.8610215 8.696121 1.5898132 -9.71644 3.985127 -3.98... |
21,725,522 | 3-acetyl-11-methoxy-1-tigloylazadirachtinin is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an ether and a methyl ester. It derives from a tiglic acid. | 4.801777 6.475749 2.547134 -5.441608 -12.8720875 -15.977301 -9.759394 -5.660525 9.071372 9.948777 12.550636 -3.653864 -0.53035915 11.633077 4.69998 -3.9267402 20.004656 -4.6291275 -23.891207 10.58461 0.81127715 -20.404116 -15.13267 -0.6463395 -15.727813 -4.2720313 -0.72874945 19.737295 -0.047917936 -10.809253 4.5183992... |
19,161 | Bumadizone is a carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an antipyretic. It is... | -1.3799696 6.5571 -1.0487125 -5.0815825 1.3846557 -8.585141 -6.085113 4.346261 -9.879009 4.826966 5.8230696 -5.81719 2.0131674 0.5958743 2.7451324 -4.46153 0.53940064 0.6844659 -8.084032 4.445024 -7.2546463 -2.059378 0.31964812 -8.4199295 0.3137006 0.6922989 -0.11381829 5.300752 -1.6902436 -8.703958 -2.7782016 -2.84626... |
90,659,818 | QSPSYPDREYSDEDRQIKQMLHQECPRL-NH2 is a synthetic 28-amino acid polypeptide consisting of glutaminyl, seryl, prolyl, seryl, tyrosyl, prolyl, alpha-aspartyl, arginyl, alpha-glutamyl, tyrosyl, seryl, alpha-aspartyl, alpha-glutamyl, alpha-aspartyl, arginyl, glutaminyl, isoleucyl, lysyl, glutaminyl, methionyl, leucyl, histid... | 0.4552831 48.04204 3.900288 -91.84849 6.249052 -96.916145 -24.749153 40.183556 -49.596638 21.639961 45.61705 -79.77879 0.60945725 -32.633183 -13.491995 -49.349346 4.083706 -9.160671 -70.27012 41.78052 -74.438644 -44.583748 -42.83047 -76.623344 -28.95592 29.783693 55.664616 51.07848 -43.173817 -72.369125 2.2727542 -36.7... |
122,391,325 | S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)... | -0.013316691 5.2327237 0.7859888 -9.189517 -0.709787 -11.183877 -3.3034756 6.2236505 -4.098781 3.107105 8.824393 -8.373893 1.7445194 2.2238157 1.5138506 -6.1889477 1.9958603 0.029171586 -11.061285 5.3362584 -10.322508 -9.418045 -4.5808296 -11.2203455 0.18567754 4.390077 5.973992 8.795269 -4.950225 -8.918386 -4.195322 -... |
1,566,596 | N,N-bis(2-methoxyethyl)-2-(4-methylphenyl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a bis(2-methoxyethyl)nitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a member of toluenes, a diether and a tertia... | -1.8305565 6.873097 -2.9196615 -4.4245815 2.442339 -4.022886 -8.53032 3.4068696 -5.2820253 5.2705255 7.2270236 -8.004395 1.3031954 11.05608 4.000179 -4.494988 2.8121507 0.7473687 -11.165674 5.093928 -4.6656528 -1.0981661 -0.5968485 -8.742614 -2.031765 1.2634352 -2.3188446 8.842087 -2.1165438 -5.516071 0.7041868 1.17653... |
7,015,693 | L-seryl-L-tyrosine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-seryl-L-tyrosine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide. | -3.1610858 6.2628922 -0.4618109 -8.626676 2.6604419 -11.9651985 -6.36303 5.27402 -7.341875 2.4437597 7.785602 -8.43692 2.1650329 3.583239 3.342318 -3.5211604 0.962818 0.5749374 -11.88712 5.9393415 -8.930052 -4.6283326 -0.6712973 -9.189772 1.7621999 0.2769983 0.9672822 6.6134157 -4.767953 -7.4766717 -0.8896726 -4.234345... |
86,289,945 | 4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(5-O-phospho-beta-D-ribofuranosyl)phenol; major species at pH 7.3. It derives from a D-ribofuranose 5-phosphate(2-). It is a conjugate base of a 4-(5-O-phospho-beta-D-ribofuranosyl... | 1.4847271 7.047163 1.512934 -1.1641517 1.8940334 -11.798974 -1.3158088 3.6934576 2.0522547 3.2956824 4.256743 -5.310252 -2.2148821 5.9098487 3.371923 -2.359396 1.8814756 -1.271278 -12.275523 5.6413817 -5.7679014 -7.3822317 -5.2943215 -4.8294816 -4.3538127 1.8794231 -0.026821915 4.978715 -1.4255311 -3.5558221 -0.7740899... |
5,281,078 | Mycophenolate mofetil is a carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent... | 3.0322552 6.3879776 -3.1770005 -5.6038213 -3.011573 -2.9835851 -8.683364 4.1249394 -0.70810413 2.3392694 8.905613 -8.523383 -1.1942525 14.251762 2.0109923 -3.2390559 11.134913 2.2040186 -11.734452 3.8712761 -2.5750406 -4.7978244 -6.8343997 -8.396197 -3.1521492 -2.1918411 0.788525 16.013758 -4.4258776 -2.9416726 2.63461... |
439,647 | N-tosyl-L-phenylalanyl chloromethyl ketone is the N-tosyl derivative of L-phenylalanyl chloromethyl ketone. It has a role as an alkylating agent and a serine proteinase inhibitor. It is a sulfonamide and an alpha-chloroketone. It contains a L-phenylalanyl group. | -1.4306855 5.2631516 -2.0540206 -5.0310473 2.0314043 -8.1453085 -7.275314 3.9221394 -6.2235003 2.8994508 7.771003 -6.213507 1.4011923 4.2310514 3.1506817 -3.7963588 0.22302818 0.42966327 -9.136741 4.427428 -7.3599763 -2.793054 -0.90144527 -6.3445826 0.49295256 -0.38855514 0.3868475 6.901735 -4.436341 -5.6051497 -2.9608... |
92,930 | 4-nitrophenyl beta-D-glucoside is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a beta-D-glucoside and a C-nitro compound. It derives from a 4-nitrophenol. | -0.44093403 7.734213 2.4481912 -1.965831 1.5813391 -13.747679 -3.3079996 2.0584438 3.8381667 2.9402494 4.268693 -5.9642906 -3.5600042 5.766757 3.4436815 -1.6760014 1.0459617 -3.2835517 -14.048141 7.0994744 -5.726973 -8.356559 -4.6523614 -6.02836 -5.2212105 0.3842535 -0.07270147 4.82698 -0.68801105 -3.9331264 -0.5844451... |
439,476 | 6-hydroxypseudooxynicotine is the 6-hydroxy derivative of pseudooxynicotine. It is a monohydroxypyridine, a secondary amino compound and an aromatic ketone. It derives from a pseudooxynicotine. It is a conjugate base of a 6-hydroxypseudooxynicotinium(1+). | -2.2210138 3.0318654 -1.0274252 -1.3894336 1.6305232 -4.1512785 -2.2499697 3.522775 -1.3166003 0.89185804 1.9947938 -2.8324242 1.9738226 1.1027095 0.8897502 -1.2588749 1.0926969 2.050823 -5.669972 2.6263645 -2.9849696 -2.9442508 -1.2854192 -5.293993 -0.08127798 0.6095942 0.81504923 4.287119 -2.757896 -4.558765 -1.08035... |
134,812,694 | 4-(N-acetyl-beta-D-glucosaminyl)-D-ribitol 1-phosphate is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a 5-phosphate beta-WTA (Staphylococcus aureus Wall Teichoic Acid) analogue. It is an amino disaccharide and a disaccharide phosphate. | -2.5666027 9.963448 3.20894 -2.7551425 -1.1065614 -16.45336 0.10882242 1.94578 5.422845 3.6283967 4.7179437 -6.750586 -5.6935205 4.5672894 1.6788102 -0.5811746 2.5157945 -5.3896394 -19.76871 9.949345 -8.163217 -12.70144 -8.942797 -5.6561637 -7.4364767 2.5812285 2.5875466 6.3882394 -0.550878 -7.452361 2.3151383 -3.27905... |
5,363,269 | Ethyl oleate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of oleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an acaricide. It derives from an oleic acid. | 3.5002108 4.426608 1.8483425 -6.2393103 0.49641502 -3.1564448 -3.8064399 4.381156 -5.6880913 4.5498257 6.555697 -6.5263367 3.1159623 -2.0259986 -1.4446039 -4.1926 1.0789497 5.6465325 -8.306257 -0.46421522 -2.977161 -1.837891 1.0401345 -10.445996 -2.951015 5.191013 0.25757563 8.436765 -5.6180277 -5.4115133 0.8201139 -4.... |
6,438,639 | 1,2-dioleoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl. It has a role as a mouse metabolite. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-). | 6.578489 14.60691 3.989153 -13.570868 2.3286517 -13.42517 -6.208328 11.978923 -9.121316 8.505226 14.928446 -14.978921 5.1687264 -4.6566677 -2.8355138 -8.389215 1.411993 12.483506 -22.966425 2.3416092 -10.271509 -7.42867 -0.7881023 -23.697866 -8.491139 12.684442 0.55615777 19.012785 -12.885069 -13.554433 1.3160217 -9.14... |
5,747,698 | Polyketomycin is a carbohydrate-containing antibiotic isolated from the culture broth of Streptomyces sp.MK277-AF1. It exhibits potent antibacterial activity against several Gram-positive bacterial strains and is also found to be cytotoxic against a number of tumour cell lines. It has a role as a metabolite, an antibac... | 3.71846 14.6164255 -9.044874 -10.003211 -12.443999 -15.833096 -7.149996 2.409479 9.098216 7.6108336 16.69515 -16.660933 -3.4263234 30.088129 9.248783 -3.1069252 22.186378 -3.1133962 -37.07617 12.943637 -3.3425336 -24.669437 -9.4249525 -2.4070234 -6.4308853 -4.9273777 -0.34285486 25.756948 -3.0235128 -13.688106 3.232920... |
90,659,837 | 6-O-sulfonato-D-glucosamine is the organosulfate oxoanion formed by proton loss from the sulfate group of 6-O-sulfo-D-glucosamine. It is a conjugate base of a 6-O-sulfo-D-glucosamine. | -0.65136456 3.2515054 0.35012546 1.1796387 0.8922761 -11.629361 -0.50460845 0.9031968 5.347538 2.898674 1.6209807 -4.426452 -4.7984886 3.8221729 2.99678 -2.565375 0.42026585 -3.374602 -13.367883 5.8934298 -4.9111514 -7.230021 -4.765258 -2.9794385 -3.9794877 1.1902499 -0.16961299 3.2493625 -2.034891 -2.3964639 -0.684437... |
11,954,209 | Flavanone 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside] is a flavanone glycoside that is 7-hydroxyflavanone attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is a flavanone glycoside and a disaccharide derivative. It derives from a 7-hydroxyfla... | -2.106513 11.976594 0.7349319 -1.694601 0.8716338 -22.06067 -4.2885175 1.0069561 6.7036557 4.579621 3.160497 -7.4659023 -8.261276 14.047161 7.3918724 -2.6156147 7.7216306 -5.187117 -26.123873 12.421336 -7.937352 -13.939325 -9.386995 -7.66323 -7.7450466 2.4959502 0.04115337 10.850997 0.65332174 -6.8159995 1.3359653 -1.3... |
6,971,047 | L-proline zwitterion is the zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is a tautomer of a L-proline. | 3.3222067 2.0624735 0.5254193 -1.6524602 -2.748008 -2.0060024 -1.4956875 -0.24513087 -1.1158445 1.5422819 1.9731073 -0.83402926 -0.30649656 -0.95663667 -1.1116242 0.27900225 2.0062094 0.6211192 1.6484344 2.387463 -2.501474 -0.29675102 -3.183627 -2.453339 -1.4310147 1.2847757 0.7387816 2.4772825 -0.44565448 0.015285164 ... |
53,479,639 | 1-(11Z)-octadecenoyl-2-(13Z,16Z)-docosadienoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (11Z)-octadecenoyl and (13Z,16Z)-docosadienoyl respectively. It has a role as a metabolite. | 7.4094243 14.879056 4.7113476 -13.421367 3.9303083 -12.496237 -8.224717 11.7348385 -10.896192 10.408686 16.185513 -14.568621 5.2028513 -4.0007524 -2.3782403 -8.080231 3.029044 14.105495 -23.234442 1.3129449 -8.947238 -6.134421 -0.60589206 -24.972984 -8.726465 13.741694 0.39861023 21.931 -13.142987 -12.87761 1.6231396 -... |
21,319 | Flucloxacillin is a penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a flucloxacillin(1-). | -1.5945644 4.860847 -7.565409 -3.8597083 -0.8052063 -7.9783754 -6.1553454 1.980532 -0.4669798 1.7014334 5.6827626 -7.981724 -2.0190806 7.320927 0.50805324 -3.8411324 6.869891 -1.1422338 -12.49708 6.839168 -4.8966436 -8.978287 -2.3153198 -4.488766 -1.2735456 -0.6462306 1.0599551 5.3098497 -1.1157331 -7.403115 0.39533776... |
71,668,397 | 1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is an organic molecular entity and a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a co... | 6.9122157 19.466806 6.6015368 -12.411155 -0.06147039 -20.631708 -7.955159 6.756797 -7.1649113 12.5500145 18.944191 -14.316181 2.232568 3.0668194 2.1756575 -7.357216 8.403819 9.523917 -31.504492 6.8946533 -8.829256 -10.947368 -2.4788673 -21.642525 -13.884793 12.714202 3.1433864 23.017405 -9.8802595 -14.24016 1.0110383 -... |
86,289,193 | (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. | 5.558067 8.408387 2.7910523 -8.919088 -1.1929065 -6.43516 -7.361452 3.7678685 -12.9949875 9.2547455 15.578599 -9.180573 5.644502 -0.5911155 0.43909433 -5.7082214 4.0951033 9.19861 -13.789119 1.0309379 -2.7854526 -2.1973634 0.9408019 -15.144409 -5.6751933 9.514828 2.3625548 14.993109 -7.1943536 -7.9006553 -0.25618553 -8... |
118,796,880 | 14-oxo-DoHE(1-) is a polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-oxo-DoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, an oxo fa... | 6.220924 8.843934 2.518228 -6.7800846 -4.0552783 -6.6903896 -7.5687423 1.2000067 -12.304243 9.524486 16.504725 -6.058024 7.256616 1.9738762 2.4047706 -5.7507687 7.287221 6.1360393 -12.704874 4.1357903 -0.9596138 -3.165636 -0.3641584 -9.392039 -6.9016614 5.154829 5.205246 13.671363 -5.1367764 -7.7329907 -1.9598199 -6.96... |
643,975 | FAD is a flavin adenine dinucleotide in which the substituent at position 10 of the flavin nucleus is a 5'-adenosyldiphosphoribityl group. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite, a prosthetic group and a cofactor. It is a conjugate acid of a FAD(3-). | 3.4488797 25.387293 -2.5722907 -5.1446776 2.1445057 -21.676163 -12.292478 14.1578 9.827198 7.212073 15.286553 -22.786156 -4.284902 27.784853 6.7701864 -4.8676243 5.940372 -0.92003864 -38.016544 13.561157 -16.0298 -13.847621 -15.821123 -9.67891 -14.107723 2.7270095 -2.9265285 15.145375 -3.7558243 -17.369389 3.78688 1.55... |
40,469,185 | Hederagenin(1-) is a monocarboxylic acid anion that is the conjugate base of hederagenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hederagenin. | 8.831026 4.610184 1.5538101 -4.719014 -7.108994 -4.603262 -5.750644 -1.8301064 4.9175954 11.160126 12.521648 -9.621908 -4.1999865 15.454144 4.9330125 0.2992226 17.916397 -3.9564505 -9.899636 6.7535453 -5.2002883 -17.332205 -12.171356 1.5085715 -11.496241 4.8072944 -0.5776587 18.745724 -1.2314701 -10.454538 2.7384334 1.... |
442,070 | Phorbol is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a... | 1.0859566 6.483324 -0.8556582 -3.768241 -5.9548783 -5.7058687 -4.9264054 -0.900884 5.293848 6.858307 5.438704 -3.8463156 -2.2334974 12.357372 3.3456912 -1.2802942 11.509426 -2.1136405 -14.759512 4.6003494 -0.47787064 -15.13945 -7.2365656 1.7637128 -5.0530453 0.87669873 -0.29780626 8.978071 -0.75990546 -7.475299 1.45264... |
10,068,193 | LM-1685 is an indolyl carboxylate ester that is methyl 1H-indole-2-carboxylate substituted by a 4-chlorobenzyl group at position 1 and a methylsulfonyl group at position 5. It acts as a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is an indolyl carboxylate ester, a sulfone,... | -3.06675 4.539578 -3.8232799 -3.235297 1.4421004 -8.479284 -9.795501 2.8503172 -3.7335234 1.8241367 8.3659525 -8.618513 0.69565856 9.297103 4.005687 -2.7456515 3.0524197 1.8742661 -12.138367 5.4891243 -6.6422586 -1.621208 0.8279612 -7.267516 0.6006786 -2.56041 -1.7587372 8.189539 -5.553282 -5.1460886 -2.0643115 -2.3691... |
16,398,538 | Prunetin 4'-O-glucoside is a glycosyloxyisoflavone that is the 4'-O-beta-D-glucoside of prunetin. It is a hydroxyisoflavone, a glycosyloxyisoflavone and a member of 7-methoxyisoflavones. It derives from a prunetin. | -3.1678252 6.999882 0.98667836 -3.283313 0.77642405 -15.915627 -6.2179027 2.6468475 4.2557344 2.5245235 6.301534 -10.381665 -4.3825836 14.341472 8.214002 -2.3329604 6.6024575 -3.2005775 -21.121859 9.677884 -6.4199915 -10.466154 -4.7716393 -8.382186 -2.8766997 0.09781784 -0.96309733 9.659011 -2.190653 -5.2174883 1.03861... |
460 | Guaiacol is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It derives from a catechol. | -2.0539777 1.6489583 -0.3640021 -1.011461 0.42678335 -3.4723508 -3.0750697 -0.20926982 -1.8442065 0.8985617 3.3327851 -2.4338403 0.88398504 4.5100713 3.042459 -0.31077716 1.3449448 0.45775285 -4.7467346 2.8414083 -0.92068875 -0.6119674 1.206083 -2.4888778 0.1601596 -1.022357 -0.96385926 3.5704103 -0.35376468 -1.0184889... |
20,345,508 | 1,1,1-propanetricarboxylic acid is a acid that is propane in which three carboxy groups are attached at the C-1 position. It is a conjugate acid of a 1,1,1-propanetricarboxylate. | -0.118761525 1.0163807 -0.76663023 -0.23513773 -4.496226 -3.2385015 1.614275 1.2541494 -0.8994721 2.2775965 0.07597655 -1.984916 0.9998666 -1.4613924 -0.81672096 -1.0027996 3.964356 -0.5776985 -4.6856217 2.4385114 -2.562861 -3.435355 0.39456564 -4.862712 -2.2671351 0.0075725615 0.9909835 2.4848385 -2.3929062 -3.5945163... |
5,282,193 | Proglumetacin dimaleate is a maleate salt obtained by combining proglumetacin with two molar equivalents of maleic acid. Used to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral adminitration, it is metabolied to indometacin and proglumide, a drug with antisecretory effe... | 3.1113477 18.152046 -2.809242 -16.402338 -1.8445306 -20.674646 -19.484516 13.877149 -16.051128 9.789694 21.12481 -21.363537 3.9918644 10.212569 2.9721322 -9.329573 14.887697 4.5553317 -27.14461 14.094172 -14.704943 -7.8809953 -5.254466 -31.10808 -4.1734033 2.8207805 5.811471 30.064907 -14.542648 -20.171547 -4.333828 -7... |
54,478,488 | D-glucosyl salicylate is a benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose. It has a role as a plant metabolite. It is an O-acyl carbohydrate, a D-glucoside, a benzoate ester and a member of phenols. It derives from a salicylic ac... | -1.1198483 6.219498 1.2822082 -2.1226184 0.07227662 -12.144186 -2.2972846 1.3435209 4.2341084 2.4343042 1.440273 -4.1758285 -3.371264 5.862922 4.154765 -1.46948 4.133796 -2.4138088 -14.337423 6.4088287 -3.3988667 -7.4152927 -3.8061776 -4.8034134 -3.5139654 -0.71531796 0.68176854 5.052803 0.0005316138 -4.2050424 0.01179... |
44,581,450 | 15-hydroxy-tetracosa-6,9,12,16,18-pentaenoic acid is an oxylipin that is the 15-hydoxy derivative of (6Z,9Z,12Z,16E,18Z)-tetracosa-6,9,12,16,18-pentaenoic acid. Isolated from soft cora Sinularia numerosa, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is an ... | 5.054104 9.846 1.2025619 -6.9394765 -2.3484247 -6.473331 -7.143322 3.0475225 -11.32326 8.210359 12.9976 -7.748621 5.496879 2.564262 2.2643933 -4.662688 6.0326743 6.7340794 -14.686371 3.4049048 -2.1536353 -3.458433 0.30854133 -11.38786 -6.575757 6.309356 4.2655478 13.462614 -6.637308 -7.3856187 -0.37998858 -5.5157623 -4... |
137,333,834 | Vanilloyl-CoA is a member of the class of benzoyl-CoAs having 4-hydroxy-3-methoxybenzoyl (also known as vanilloyl) as the aroyl group. A potential intermediate of vanillate biosynthesis. | 3.2477312 21.292788 3.1233873 -6.0125976 6.919099 -27.411083 -4.805987 14.104908 5.985226 12.83832 17.172195 -15.685061 -0.5612619 14.378105 9.606408 -6.708729 9.967868 -1.1759087 -36.03491 17.6671 -19.431551 -17.92622 -17.50574 -16.919352 -15.064511 4.9289713 3.1474056 19.736164 -7.068258 -13.912833 0.27821192 0.39368... |
45,272,659 | (S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 4' and a prenyl group at position 8. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. ... | -0.8946849 4.8581753 -3.7645526 -3.5059164 -1.6579293 -8.168734 -5.4811444 1.3474749 -1.4842008 3.0542414 8.169413 -7.38096 2.567013 12.933537 6.2885427 -1.016721 6.5199943 0.1691029 -12.751053 3.1281729 -2.1431344 -6.4290886 -1.4078665 -7.4593673 -0.7368506 -1.7878609 1.1656328 12.808789 -2.7381392 -1.7693062 0.397254... |
14,104,340 | 2-(E)-O-feruloyl-D-galactaric acid is o-Feruloylgalactaric acid in which the hydroxy proton replaced by the feruloyl group is the one at C-2 when the galactaric acid molecule is oriented in the D-configuration. It derives from a galactaric acid. It is a conjugate acid of a 2-(E)-O-feruloyl-D-galactarate(2-). | -2.1882367 8.117684 0.047381878 -5.5087123 -4.1413455 -13.941307 -6.2367573 1.6855345 -3.6454659 1.7605497 11.704786 -11.011731 2.2781327 6.701011 3.5725029 -0.17591077 1.6143821 -0.09939462 -15.961819 8.211388 -6.268183 -7.5817056 1.0891321 -9.700828 -4.1057243 0.8900643 3.1474814 10.1323395 -3.9918838 -7.4349527 0.77... |
247,020 | 21-hydroxypregnenolone is a hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21. It has a role as a mouse metabolite. It is a hydroxypregnenolone, a 21-hydroxy steroid and a primary alpha-hydroxy ketone. | 6.190719 5.069206 -1.2483048 -2.5594816 -4.087889 -7.296656 -6.3610287 -0.87583643 2.4662971 9.591183 6.0115685 -4.8744555 -1.8603866 8.909728 2.5213687 1.6214908 10.672997 -2.5396569 -7.976543 6.763005 -6.2168756 -8.9409 -9.827006 -1.4682878 -8.942237 2.4830494 1.3083977 14.444423 -1.1208799 -5.742079 0.66430193 2.418... |
6,436,043 | All-trans-3,4-didehydroretinol is a retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a retinoid and a vitamin A. It derives from an all-trans-retinol. | 5.893035 5.4242043 0.16929911 -6.0137944 -5.071319 -4.2063475 -8.095583 0.8525159 -4.6870847 8.403481 13.074894 -6.051255 6.0769305 8.848698 6.0797143 -5.494081 8.00752 -0.24858335 -10.041072 2.4610753 -0.2481861 -7.939189 -3.6881907 -5.43217 -5.9730105 0.8187106 5.5632286 14.461142 -2.6902876 -8.5784645 -0.7140707 0.4... |
27,872 | Erythrosin B is an organic sodium salt that is the disodium salt of 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydroxanthen-9-yl)benzoic acid. It has a role as a fluorescent dye. It contains an erythrosin(2-). | -1.633617 2.9466052 -0.8127763 -10.617817 -3.980354 -10.206172 -3.3980787 7.6166034 -1.7738307 0.14104506 8.041221 -8.482858 -2.476412 11.406543 6.8147736 -6.8005776 4.653193 0.521817 -15.508199 8.743996 -8.745726 -11.936733 -5.6179733 -7.1515355 3.38861 0.52336925 -0.45293477 6.656712 0.103068784 -5.123957 0.14279176 ... |
135,460,966 | Guanosine 2'-monophosphate is a purine ribonucleoside 2'-monophosphate having guanine as the nucleobase. It has a role as an EC 3.1.27.3 (ribonuclease T1) inhibitor. It is a conjugate acid of a guanosine 2'-monophosphate(2-). | 0.170663 10.34509 -0.43167958 0.027720675 2.7507818 -13.814464 -2.5959172 6.6152787 7.964868 3.6196404 4.571769 -9.523504 -4.05511 11.856931 2.5439436 -2.200639 3.3297243 -2.1417224 -19.314512 7.9843645 -7.6624355 -8.140366 -11.375479 -3.955664 -7.4354663 0.08709026 -1.7518078 5.69408 0.36413577 -5.53726 1.8991497 1.33... |
27,503 | Disodium cromoglycate is an organic sodium salt that is the disodium salt of cromoglycic acid. It has a role as an anti-asthmatic drug and a drug allergen. It contains a cromoglycate(2-). | -1.8009741 7.486183 -0.38104928 -5.2046065 -2.6354103 -11.423607 -10.460961 6.653001 -0.825062 2.826158 11.097469 -9.616163 -2.0539665 9.573828 6.1087937 -6.8789783 3.8817174 0.95045954 -17.464834 6.8667912 -9.091382 -7.3632646 -2.3814049 -9.964565 0.018406957 -0.39642796 -1.4853206 9.471789 -5.0635967 -9.089 -2.009388... |
102,515,501 | 17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 17-(4-hydroxyphenyl)heptadecanoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 17-(4-hydroxyphenyl)heptadecanoyl-AMP. | 2.9957588 13.818602 2.6801567 -8.704169 7.4530597 -20.429098 -8.606344 13.842772 1.6135821 8.160123 10.184172 -18.33529 -1.5754741 8.756834 4.7446895 -6.372082 1.5517715 4.144223 -26.223127 5.943116 -13.718256 -10.440831 -11.12715 -17.218119 -8.282716 7.8766046 -2.3488965 14.912345 -6.116444 -11.682825 2.0502105 -2.784... |
16,738,682 | UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid is a UDP-amino sugar having N-acetyl-2-amino-2-deoxy-D-glucuronic acid as the sugar component. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate and an UDP-2-acetamido-2-deoxy-D-glucuronate(3-). | -0.9494934 13.081332 0.37622803 0.94890153 1.6191738 -24.15055 2.8880956 6.540338 13.678294 3.734726 3.0149226 -8.0142 -6.8765316 10.628454 2.7763777 -3.0755093 6.0237756 -4.1158094 -25.60978 14.297312 -10.144835 -15.382483 -13.626408 -6.471987 -9.747127 0.61702216 0.7820103 8.893013 -1.7958937 -8.709511 -0.30070236 -0... |
9,546,802 | 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine ... | 6.1721506 12.436441 4.05747 -11.767854 4.9921713 -11.395748 -6.0888777 11.818362 -7.8621473 7.543158 12.053756 -13.634477 3.0188196 -5.080315 -3.5142875 -7.261337 0.5068 11.543658 -19.902485 0.66260225 -9.832819 -6.431041 -0.9172036 -22.601336 -6.823262 12.316109 -0.3255039 17.607868 -11.814921 -11.262363 1.665127 -8.4... |
25,108,320 | Androst-5-ene-3beta,7alpha,17beta-triol is a 3beta-hydroxy steroid that is beta-hydroxyandrost-5-ene carrying two additional hydroxy groups at positions 7alpha and 17beta. It is a triol, a 17beta-hydroxy steroid, a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. | 5.393834 4.4562826 -1.5635843 -1.0640745 -2.7853673 -7.489156 -5.4097524 -1.3242303 3.7452812 8.249557 4.4970903 -5.007375 -2.7511573 10.341483 3.314888 1.9160007 10.364729 -3.1066327 -8.596066 6.8719783 -5.930597 -8.698274 -7.5589027 -0.45542285 -7.9680614 3.013959 0.7974931 12.230026 0.26853174 -5.3662305 1.376302 2.... |
4,806 | Phthalylsulfathiazole is a sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery. It is a sulfonamide, a member of 1,3-thiazoles, a dicarboxylic acid monoamide and a sulfonam... | -2.2028983 7.737178 -4.976803 -5.831083 3.3682625 -9.596233 -7.3459544 6.3453636 -4.9089694 2.8854995 5.329734 -5.7610297 1.3143835 4.9735093 5.242056 -4.052133 1.1703705 1.2673411 -9.713502 6.6078563 -7.522613 -3.3508444 -0.5995912 -8.802567 0.85437655 -2.4072092 0.64834845 5.9558754 -4.9044237 -6.634569 -2.0097954 -0... |
56,927,792 | Mycinamicin III(1+) is a mycinamicin cation that is the conjugate acid of mycinamicin III, obtained by protnation of the tertiary amino group. | -1.4289372 8.533391 -4.1894865 1.678122 -1.0932302 -19.965946 -7.7480683 -0.22433996 9.56955 13.46358 2.6668172 -5.3023305 -9.493211 21.511864 10.546175 -1.5599624 10.699509 -6.4005823 -33.68421 14.7309675 -10.172998 -23.73058 -13.925779 -1.1295897 -9.754336 4.271674 -3.5373433 14.020883 2.422754 -14.927632 3.882753 -5... |
5,364,508 | Ethyl (13Z)-docosenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-docosenoic acid with the hydroxy group of ethanol. It derives from an erucic acid. | 3.9489517 4.7949114 2.1238978 -7.6009264 1.0823653 -3.8389225 -4.107155 5.608825 -6.686088 5.049666 7.3209596 -8.092972 3.274696 -2.8533883 -1.8667603 -4.894955 0.42965683 6.959122 -9.682145 -0.8749701 -3.916593 -2.3038256 1.1377188 -13.121806 -3.2694597 7.0105567 0.26287508 9.89448 -6.7200246 -6.039258 1.1220483 -5.44... |
64,715 | Mevastatin is a carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals. It... | 5.8529596 7.349292 -3.7569501 -1.2714943 -2.181673 -6.668501 -7.9203496 2.1324363 1.1419859 8.236069 2.0503087 -5.8933153 -2.2715788 9.345714 2.1051495 0.047057465 5.8392506 -0.80723965 -10.85358 5.8449297 -6.697987 -10.745833 -7.4345155 -2.930543 -6.3186245 3.8042154 1.4119217 12.813036 -0.830854 -6.6449347 2.3496966 ... |
91,852,439 | Beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-beta-D-GalpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl and 2-acetamido-2-deoxy-beta-D-glucopyransoyl derivatives, respective... | -4.6928186 8.24292 4.951091 -1.0270104 0.95037305 -25.710295 3.290841 -0.71751034 15.267638 6.1886377 -0.118370146 -6.435406 -11.174368 5.873306 5.945014 -3.2183235 6.5901814 -12.043472 -29.710714 14.079393 -7.2415104 -20.96893 -14.861174 -7.108636 -10.831356 2.7233598 4.6476097 7.8402786 1.9573524 -9.117698 3.1457472 ... |
24,820,764 | (R)-fenpropimorph is a 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has R configuration. It is an enantiomer of a (S)-fenpropimorph. | 1.6277637 0.67512774 -0.08245556 -3.8213162 -1.7901477 -3.5295963 -4.884873 3.1163006 -2.5319643 3.832053 5.0271926 -4.0068088 -0.305745 9.24788 2.1784148 -0.8102713 7.1184664 1.020771 -9.310711 3.664084 -7.2112103 -3.39047 -3.0706036 -7.316736 -3.5664344 -1.3176427 -0.34021047 10.22106 -4.3908725 -3.6067116 2.2351933 ... |
101,095,267 | 1-octanoyl-2-tetradecanoyl-3-hexadecanoyl-sn-glycerol is a triacylglycerol 38:0 in which the acyl groups at positions 1, 2 and 3 are specified as octanoyl, tetradecanoyl and hexadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a triacylglycerol 38:0 and a triacyl-sn-glycerol. | 5.483046 9.27674 4.3462825 -13.497182 3.1032288 -9.301903 -6.7689185 11.100269 -9.845323 5.915601 11.285517 -14.345254 3.4386451 -8.267261 -4.7420897 -8.380619 -1.5558178 11.319949 -16.753386 -2.3026946 -9.750155 -5.2066793 2.6852195 -23.131512 -4.12195 12.149845 0.30800185 15.137385 -12.005083 -11.102341 2.0491488 -10... |
21,677,760 | Oxycodone(1+) is an organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxycodone. | 4.1161866 6.5516386 -1.5165013 -0.85674566 -3.620311 -5.0299077 -7.977792 -2.253149 0.4197455 3.9943748 7.459295 -4.768956 0.56268394 12.073696 3.7013423 1.3316525 9.688324 1.388581 -6.778915 6.010709 -2.359421 -4.228562 -5.0387135 -2.432583 -3.2251098 -0.3881118 -1.3957999 11.884088 -2.2949483 -1.8536724 3.0003583 -1.... |
443,758 | (+)-epitaxifolin is a taxifolin that has (2S,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-epitaxifolin(1-). It is an enantiomer of a (-)-epitaxifolin. | -2.875454 3.865633 -2.5307746 -2.4871762 0.71965265 -8.882333 -3.052009 1.9656104 0.33815902 1.4662352 5.8351607 -7.57867 0.8881612 10.526544 6.879174 1.3818325 5.360236 0.025752075 -12.325908 4.7433143 -2.950527 -7.9093537 0.35157368 -5.2462034 1.4461508 0.795525 0.99002874 8.190762 -1.4100578 -1.7484294 0.4244798 -2.... |
10,130,697 | NDSB 221 is an ammonium betaine derivative of 3-(piperidin-1-yl)propane-1-sulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles. | 4.834019 2.3814354 -0.803954 -1.489335 0.267977 -0.40476772 -4.1456122 2.1787152 -2.9814396 4.0183063 5.269987 -3.9784756 -1.0650476 2.9950504 -0.3648412 -1.8992316 1.4440545 0.71185935 -0.18043192 2.1808968 -3.8086178 1.0665833 -5.3265243 -3.8573096 -0.9905376 1.2898937 0.48444563 6.194402 -4.3944445 -0.37229738 -0.51... |
54,714,352 | Cis-2-coumarate is a 2-coumarate that is the conjugate base of cis-2-coumaric acid. It is a conjugate base of a cis-2-coumaric acid. | 0.46433267 3.837717 -0.6337289 -2.59626 -0.70802116 -5.490358 -4.5887775 1.8569814 -3.1300888 2.5447817 5.59784 -3.7000556 1.7514491 2.68603 2.183224 -1.8746 1.7572606 0.12914953 -5.658099 2.764079 -2.4608352 -2.3178544 0.04929909 -4.891086 -1.5474797 -0.29730543 1.3915304 5.065792 -1.8957202 -3.6535413 -1.8780768 -1.0... |
54,174,580 | Myricetin-3-O-arabinofuranoside is a glycosyloxyflavone that is the 3-O-arabinofuranosyl derivative of myricetin. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a pentahydroxyflavone and an arabinoside. It derives from a myrice... | -3.3396893 3.8188787 0.16213587 -2.958052 0.7622905 -15.716121 -3.5186307 3.10043 6.2204547 1.5780855 8.411 -11.600983 -3.7378662 15.866234 10.959198 -0.091913834 9.270195 -3.4014368 -21.963036 9.445691 -5.812718 -13.201415 -3.0061011 -7.743073 0.024290815 -0.14740944 0.044586007 10.237913 -2.6726596 -3.2334201 0.13296... |
122,391,225 | (3Z,6E)-3,6-bis(methoxyimino)hexane-1,2,4,5-tetrol is an oxime ether that is 3,6-bis(methoxyimino)hexane carrying four hydroxy substituents at positions 1, 2, 4 and 5. It is an oxime O-ether and a tetrol. | -1.6582177 3.7684522 -1.070023 -2.0721762 -4.0738974 -5.5899134 -3.2749314 -1.9042383 -2.4064403 3.256599 5.428749 -5.975869 1.0172902 2.6738281 1.4008163 0.09129372 1.0311817 -2.268143 -11.574794 5.8003187 -3.3464894 -3.3160937 -1.6102942 -3.9232326 -5.0660934 -0.35593617 0.94559264 5.0736594 -3.2815173 -4.5862017 0.4... |
25,087,156 | Antimony-121 atom is the stable isotope of antimony with relative atomic mass 120.903818, 57.2 atom percent natural abundance and nuclear spin 5/2. It is an antimony(0) and an antimony atom. | -0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05... |
97,536 | S-hexylglutathione is an S-substituted glutathione that is glutathione in which the hydrogen of the thiol has been replaced by a hexyl group (PDB entry: 1PN9). | 0.0561939 4.6973863 0.9607684 -7.930837 1.4697814 -7.9864717 -0.34825766 5.735318 -4.960042 2.8730636 4.154749 -8.260646 1.974271 -4.8173056 -1.7818928 -5.7495008 -0.74460226 -0.14756984 -8.898213 4.5574775 -7.3808026 -7.155841 -3.7394898 -11.445665 -2.1286123 6.166045 4.81448 5.211301 -5.8678746 -9.209144 -1.5042319 -... |
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