mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 15-oxolipoxin A4; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, oxo fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O</smiles> is a GDP-L-fucose in which the anomeric oxygen is on the same side of the fucose ring as the methyl substituent. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of a GDP-beta-L-fucose(2-).
The molecule <smiles>COc1c(cc(O)c2c3cc(O)c(O)cc3oc12)-c1ccc(O)cc1</smiles> is A member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 4-hydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as polyphenol, aromatic ether, dibenzofurans.
The molecule <smiles>COC(=O)[C@@H](N)Cc1ccccc1</smiles> is an alpha-amino acid ester that is the methyl ester of L-phenylalanine. It is also related to or classified as alpha-amino acid ester . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@@H](O2)OCCCCCCSSCCCCCCO[C@H]3[C@@H]([C@H]([C@@H]4[C@H](O3)CO[C@@](O4)(C)C(=O)O)O)O)O)O)C(=O)O</smiles> is an oligosaccharide derivative consisting of two 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO</smiles> is a 26-hydroxycholesterol in which the 25-position has R-configuration. It has a role as an apoptosis inducer, a neuroprotective agent, a human metabolite and a mouse metabolite. It derives from a cholesterol.
The molecule <smiles>CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A 15-HETE(1-) that is the conjugate base of 15(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (5Z,8Z,11Z,13E)-15-HETE(1-) .
The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N</smiles> is a pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic. It has a role as an antibacterial drug. It is a cephalosporin, a primary carboxamide and an organosulfonic acid.
The molecule <smiles>COc1c(O)c(c(O)cc1-c1ccc(O)c(O)c1)-c1ccc(O)c(O)c1</smiles> is A para-terphenyl that is 6'-O-desmethylterphenyllin substituted by additional hydroxy groups at positions 3 and 3''. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of Penicillium metabolite. Its functional parent is terphenyllin. It is also related to or classified as guaiacols . It is also related to or classified as benzenediols, para-terphenyl.
The molecule <smiles>C=1C(=C(C=CC1)C(=O)C2=CC(=C(C=C2)O)C=3C=CC=CC3)C(=O)O.C(C=1C=CC=CC1)(C2=CC=C(C=C2)Cl)OCCN3CCCCC3</smiles> is cloperastine fendizoate. Its functional parent is benzoate. It is also related to or classified as N-oxyethylpiperidine.
The molecule <smiles>CC(C)CCCCC(=O)C1=C(COC1=O)COP(=O)([O-])[O-]</smiles> is a (4-alkanoyl-5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate(2-) obtained by deprotonation of the phosphate OH groups of [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate; major species at pH 7.3. It is a conjugate base of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate.
The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC=O</smiles> is A leukotriene anion that is the conjugate base of 20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as omega-oxo fatty acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion, leukotriene anion.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\C(=O)[C@H](C/C=C\\CCC(=O)O)O)O</smiles> is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7 and 17 positions as well as an oxo group at the 8-position (the 7S,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a diol, an oxo fatty acid, an enone, a secondary alpha-hydroxy ketone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of an 8-oxoresolvin D1(1-).
The molecule <smiles>C/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/CO</smiles> is an organophosphate oxoanion that is the trianion of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as an epitope and a phosphoantigen. It is a conjugate base of a (2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate.
The molecule <smiles>COc1c(O)c(c(O)cc1-c1ccc(O)cc1)-c1ccc(O)c(O)c1</smiles> is A para-terphenyl that is 6'-O-desmethylterphenyllin substituted by a hydroxy group at position 3.  Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of Penicillium metabolite. Its functional parent is terphenyllin. It is also related to or classified as guaiacols . It is also related to or classified as benzenediols, para-terphenyl.
The molecule <smiles>CC(=O)NC1=CC=CC2=C1C3=CC=CC=C3C2</smiles> is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is replaced by a 9H-fluoren-4-yl group. It has a role as a mitogen. It is a member of acetamides and a member of fluorenes.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=C(C=CC=C4)C)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-methylbenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is o-toluate. Its functional parent is adenosine 5'-monophosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CN(C[C@@H](O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F.OP(=O)(O)O.OP(=O)(O)O</smiles> is a phosphate salt obtained by reaction sonidegib with two equivalent of phosphoric acid. Used for treatment of locally advanced basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist and a Hedgehog signaling pathway inhibitor. It contains a sonidegib.
The molecule <smiles>CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a phenyl acetate resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid. It is a member of phenyl acetates and a member of nitrobenzenes. It derives from a 4-nitrophenol.
The molecule <smiles>C(CC/C=C\C/C=C/C=C/[C@H](CCCCC)O)C(=O)[O-]</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HHTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CCC(=C)C=C)(CCCC2(C)C)C</smiles> is a diterpene derived from labdane by dehydrogenation across the C(7)-C(8), C(13)-C(16) and C(14)-C(15) bonds. It derives from a hydride of a labdane.
The molecule <smiles>COc1c(O)c(c(O)cc1-c1ccc(O)cc1)-c1ccc(O)cc1</smiles> is A para-terphenyl that is the 6'-O-desmethyl deriavtive of  terphenyllin. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of Penicillium metabolite. Its functional parent is terphenyllin. It is also related to or classified as guaiacols . It is also related to or classified as resorcinols, para-terphenyl.
The molecule <smiles>COC(=O)C1=C2C(=CC=C1)OC3=CC(=CC(=C3C2=O)O)CO</smiles> is a member of the class of xanthones that is methyl 9-oxo-9H-xanthene-1-carboxylate substituted by a hydroxy group at position 8 and a hydroxymethyl group at position 6. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, an aromatic ester and a member of phenols.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1([C@]4(C)CO)OC(=O)C)O)C</smiles> is a phorbol ester that consists of 16-hydroxyphorbol bearing O-hexadecanoyl (palmitoyl) and O-decanoyl substituents at position 12 and 13 respectively. It is a phorbol ester and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C</smiles> is a pentacyclic triterpenoid natural product found particularly in Azadirachta indica and Cedrela odorata. It has a role as an antimalarial, an antineoplastic agent, a Hsp90 inhibitor and a plant metabolite. It is a limonoid, an acetate ester, an epoxide, an enone, a member of furans, a pentacyclic triterpenoid, an organic heteropentacyclic compound and a lactone.
The molecule <smiles>CCCCCC(O)\C=C\C=C\C\C=C\CCCC(O)=O</smiles> is A trienoic fatty acid that consists of heptadeca-5,8,10-trienoic acid bearing an additional 12-hydroxy substituent. It has the role of metabolite. Its functional parent is heptadecanoic acid.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, trienoic fatty acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a naphthol in which the hydroxy substituent is at C-1 with nitro groups at C-2 and -4. It has a role as a histological dye. It is a C-nitro compound and a member of naphthols.
The molecule <smiles>CC[C@H](C)C(=O)[C@@H]1[C@H]2[C@@H]3[C@@H](O)OC(C)=CC3=CC(=O)[C@]2(C)OC1=O</smiles> is an  azaphilone that is 9a,9b-dihydro-1H-furo[2,3-h]isochromene-6,8(6aH,9H)-dione substituted by a hydroxy group at position 1, methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has the role of Penicillium metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone .  It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, azaphilone.
The molecule <smiles>C=1C(=CC=C(C1)OS([O-])(=O)=O)C(=O)C</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 4-acetylphenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5</smiles> is a heterotricyclic compound based on a 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a and methoxy groups at C-6 and C-8. A platelet aggregation inhibitor found in Aglaia elliptifolia and Aglaia odorata. It has a role as a metabolite and a platelet aggregation inhibitor. It is an organic heterotricyclic compound and a methyl ester.
The molecule <smiles>[H][C@@]12[C@@H](CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\C)=C\C</smiles> is A but-2-enoate ester obtained by formal condensation of the carboxy group of (2E)-2-methylbut-2-enoic acid with the 1-hydroxy group of (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol. It is also related to or classified as pyrrolizines, but-2-enoate ester.
The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1[C@H]([C@H]2CC4=C3NC5=CC=CC=C45)CO</smiles> is an indole alkaloid that is sarpagan bearing a hydroxy group at position 17. It is an indole alkaloid, a primary alcohol and a tertiary amino compound. It derives from a sarpagan.
The molecule <smiles>CC[C@H](C)C(=O)[C@@H]1[C@H]2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O</smiles> is an  azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has the role of Penicillium metabolite.  It is also related to or classified as gamma-lactone .  It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, azaphilone.
The molecule <smiles>CC(=O)c1c(O)cc(O)cc1O</smiles> is A benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides. It has the role of MALDI matrix material. It has the role of plant metabolite. It is also related to or classified as benzenetriol, methyl ketone, aromatic ketone.
The molecule <smiles>O(C=1C=C(CCC=O)C=CC1O)C</smiles> is Dihydroconiferyl aldehyde. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1=CSC=N1</smiles> is a 1,3-thiazole substituted by a methyl group at position 4. It has a role as a Maillard reaction product.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA.
The molecule <smiles>[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O</smiles> is the mono-anion resulting from the removal of a proton from one of the carboxyic acid groups of ertapenem. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)[O-]</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as prostaglandin carboxylic acid anion, oxylipin anion.
The molecule <smiles>C(CCCC(=O)[O-])CCC(CC(=O)[O-])O</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-hydroxysebacic acid. It is a 3-hydroxysebacate, a dicarboxylic acid dianion and a 3-hydroxydicarboxylate(2-). It is a conjugate base of a 3-hydroxysebacic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an alpha-D-Galp-(1->3)-D-Manp in which the mannopyranose moiety has beta- configuration at the anomeric centre. It has a role as an epitope.
The molecule <smiles>CC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O</smiles> is an  azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hydroxy group at position 7, methyl groups at positions 3 and 7 and a 3-methyl-2-oxopentyl group at position 8. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has the role of Penicillium metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as enone . It is also related to or classified as tertiary alcohol . It is also related to or classified as isochromenes, azaphilone.
The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is an anthracycline cation that is the conjugate acid of doxorubicin, arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of doxorubicin. It is also related to or classified as anthracycline cation.
The molecule <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])O)[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the leaves of Strychnos icaja. It has the role of plant metabolite. It is also related to or classified as secondary alcohol .     It is also related to or classified as delta-lactam . It is also related to or classified as cyclic ketone, tertiary amino compound, organic heterohexacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC4=CC(=C(C=C4)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of dihydrocaffeic acid. It derives from a 3-(3,4-dihydroxyphenyl)propanoic acid. It is a conjugate acid of a dihydrocaffeoyl-CoA(4-).
The molecule <smiles>C1=2C(C=CC=C1)=[NH+]C(=CC2)/C=C/C=3C(=CC=CC3)O</smiles> is an organic cation resulting from the protonation of the nitrogen of quininib. The major species below pH 4. It is a conjugate acid of quininib. It is also related to or classified as organic cation.
The molecule <smiles>CC(C)CCCC(C)CCC([O-])=O</smiles> is A branched-chain saturated fatty acid anion that is nonanoate with methyl branches at C-4 and C-8. Major species at pH 7.3.  It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as branched-chain saturated fatty acid anion.
The molecule <smiles>CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O</smiles> is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.
The molecule <smiles>COc1ccc(cc1O)-c1cc(=O)oc2cc(OC)c(O)cc12</smiles> is melannein. It has the role of metabolite. It is also related to or classified as neoflavonoid.
The molecule <smiles>C[C@@H](C(=O)N)[NH3+]</smiles> is an organic cation that is the conjugate acid of L-alaninamide, obtained by protonation of the gamma-amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a L-alaninamide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as gamma-linolenoyl (6Z,9Z,12Z-octadecatrienoyl). It derives from a gamma-linolenic acid. It is a conjugate acid of a gamma-linolenoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O)O</smiles> 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 of a prostaglandin E2(1-).
The molecule <smiles>[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1</smiles> is an organic sodium salt that is the monosodium salt of sulfacetamide. It has the role of antimicrobial agent. It has the role of antiinfective agent. It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin A3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin A3.
The molecule <smiles>CC1(C(NC(=O)C1=N)CC2=CC=C(C=C2)O)C</smiles> is a member of the class of pyrrolidin-2-ones that is 3-iminopyrrolidin-2-one which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a member of phenols and a member of pyrrolidin-2-ones.
The molecule <smiles>COC1=CC(=O)C(=CC1=O)[C@@H](C=C)c1ccc(OC)c(O)c1</smiles> is S-3'-hydroxy-4,4'-dimethoxydalbergione. It has the role of metabolite. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as neoflavonoid.
The molecule <smiles>[H+].Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> is the cation resulting from the protonation of the imidazole group of butaconazole. It is a conjugate acid of butoconazole. It is also related to or classified as cation .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O</smiles> is a glycosyloxyflavone that consists of kaempferol attached to a 2-E-p-coumaroyl-alpha-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. Isolated from the flowers and fruits of Tetrapanax papyriferus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, a monosaccharide derivative and a glycosyloxyflavone. It derives from a trans-4-coumaric acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-11,14,17-trienoic acid with ammonia. It derives from an all-cis-icosa-11,14,17-trienoic acid.
The molecule <smiles>C=1C(=CC=C(C1)OS(O)(=O)=O)C(=O)C</smiles> is an aryl sulfate that is 4-acetylphenol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 4'-hydroxyacetophenone. It is a conjugate acid of 4-acetylphenyl sulfate. It is also related to or classified as acetophenones, aryl sulfate.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CC(CCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is myristic acid in which one of the methylene hydrogens at position 13 is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a bacterial metabolite. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a 13-hydroxytetradecanoate.
The molecule <smiles>COc1ccc(cc1O)C(=O)c1cc(O)c(OC)cc1O</smiles> is melanoxoin. It has the role of metabolite. It is also related to or classified as benzophenones.
The molecule <smiles>CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis. It has a role as a fundamental metabolite and a cofactor. It derives from a propionic acid. It is a conjugate acid of a pyruvate.