mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=C[C@]34C)O</smiles> is a synthetic glucocorticoid resulting from the formal condensation of the 21-hydroxy group of prednisolone with one of the hydroxy groups of phosphoric acid. It is a prodrug for prednisolone that is activated in vivo by phosphatases. It has a role as an anti-inflammatory agent, a glucocorticoid receptor agonist, a prodrug and an antineoplastic agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a tertiary alpha-hydroxy ketone and a glucocorticoid. It derives from a prednisolone. It is a conjugate acid of a prednisolone phosphate(2-).
The molecule <smiles>CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is dianion of S-methyl-5-thio-alpha-D-ribose 1-phosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCC(C)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-methyl fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylundecanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as 3-methyl fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1</smiles> is A triarylmethane that is tris(4-chlorophenyl)methane in which the hydrogen of the central carbon is replaced by a hydroxy group. It is a byproduct of DDT manufacturing and is a highly persistent contaminant found in the environment and which bio-accumulates in marine species. It has the role of persistent organic pollutant. Its functional parent is tris(4-chlorophenyl)methane. It is also related to or classified as tertiary alcohol . It is also related to or classified as triarylmethane, monochlorobenzenes.
The molecule <smiles>O1N(C(CC1C#N)(C(OC)=O)C(OC)=O)C</smiles> is 3-Cyano-5,5-dimethoxycarbonyl-N-methylisoxazolidine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CC(=O)[C@H](CC(=O)O)N)O)O)O)N</smiles> is an organic phosphonate that is adenosine having a [(3S)-3-amino-4-carboxy-2-oxobutyl](hydroxy)phosphoryl group attached at position 5'. It has a role as a metabolite. It is an organic phosphonate, a L-aspartic acid derivative and a beta-amino acid. It derives from an adenosine.
The molecule <smiles>CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F</smiles> is alpelisib is a phosphatidylinositol 3-kinase (PI3K) inhibitor with potent antitumor activity. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-valine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-serine.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O</smiles> is a trienoic fatty acid that is (6E,8Z,11Z)-icosatrienoic acid carrying an additional oxo substituent at position 5. It has a role as a human xenobiotic metabolite. It is an oxo fatty acid, a long-chain fatty acid and a trienoic fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 5-oxo-ETrE(1-).
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavanone glycoside that is  butin substituted by two beta-D-glucopyranosyl residues at positions 7 and 3' respectively. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is butin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as monohydroxyflavanone, flavanone glycoside.
The molecule <smiles>C1=CC(=C(C(=C1)O)O)C2=C(C(=CC=C2)O)O</smiles> is a biphenyl that has four hydroxy groups attached to the benzenoid ring system (position 2,2',3 and 3'); majos species at pH 7.3 It is a member of catechols and a member of hydroxybiphenyls.
The molecule <smiles>Oc1ccc(cc1)\C=C1OC(=O)C(=C/1O)c1ccc(O)cc1</smiles> is A 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one in which the double bond adopts a Z-configuration. It is a marine metabolite isolated from the fungus Aspergillus terreus and exhibits antiviral activity. It has the role of antiviral agent. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is a conjugate acid of aspulvinone E(1-). It is also related to or classified as 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one . It is also related to or classified as aspulvinone.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C(=C(O)C(O)=C2O)C(=O)CCC3=CC=C(OC)C=C3)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{2,3,4,6-tetrahydroxy-5-[3-(4-methoxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It derives from an arachidonic acid and a hexadecanoic acid.
The molecule <smiles>O1[C@@H](O[C@](CC/C=C(/CC\C=C(\CC/C=C(\CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)/C)/C)\C)(C)C=C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is Lyciumoside I. It is also related to or classified as disaccharide derivative, diterpene glycoside.
The molecule <smiles>[Cl-].C[NH2+]C1(CCCCC1=O)c1ccccc1Cl</smiles> is the hydrochloride salt of ketamine. It has the role of analgesic. It has the role of intravenous anaesthetic. It has the role of NMDA receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>O(C1=C(O)C=C(OC)C=C1)C</smiles> is 2,5-Dimethoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>OC(=O)CC=1N=CN(C)C1</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1-methyl-1H-imidazol-4-yl group. It has the role of metabolite. It has the role of GABA agonist. Its functional parent is acetic acid. It is a conjugate acid of 1-methyl-4-imidazoleacetate. It is also related to or classified as imidazoles, monocarboxylic acid.
The molecule <smiles>COC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O</smiles> is A dinitrophenol that is phenol substituted by a methoxy group at position 2 and nitro groups at positions 4 and 6. It is also related to or classified as guaiacols . It is also related to or classified as dinitrophenol .
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O)O</smiles> is a glycophytoceramide that consists of phytosphingosine having an alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen.
The molecule <smiles>C1=CC(=C(C=C1F)C(=O)O)N</smiles> is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 5 on the phenyl ring is replaced by fluorine. It has a role as an antimetabolite. It is an aminobenzoic acid and an organofluorine compound. It derives from an anthranilic acid.
The molecule <smiles>OC(=O)C1CSSC1</smiles> is asparagusic acid. It is a conjugate acid of asparagusate. It is also related to or classified as sulfur-containing carboxylic acid, dithiolanecarboxylic acid, dithiolanes.
The molecule <smiles>O[As](O)(=O)c1ccccc1</smiles> is phenylarsonic acid. It is a conjugate acid of phenylarsonate(1-). It is also related to or classified as organoarsonic acid, arsonic acids.
The molecule <smiles>C1=C(C=C(C=C1O)O)O</smiles> is a benzenetriol with hydroxy groups at position 1, 3 and 5. It has a role as an algal metabolite.
The molecule <smiles>O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C3)C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C)[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C</smiles> is Astrasikokioside I. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O1)[O-]</smiles> is an organic molecular entity and a 1-acyl-sn-glycero-2,3-cyclic phosphate(1-). It derives from a tetradecanoate, a 1-myristoyl-sn-glycero-3-phosphocholine and a 1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](C)[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> is L-alanyl-AMP zwitterion. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as zwitterion .
The molecule <smiles>[H]C(O)(C=O)C([H])(O)C([H])(OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])O)C([H])(O)CO.O</smiles> is 5-(N-ethyl-N-isopropyl) amiloride. It has the role of ion transport inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>NC(CC1=CC=C(CC(O)=O)C=C1)C(O)=O</smiles> is A phenylalanine derivative that is phenylalanine substituted by a carboxymethyl group at position 4. It is also related to or classified as carboxyamino acid, phenylalanine derivative, aromatic amino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(2)-acetyl-L-lysine; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a N(2)-acetyl-L-lysine.
The molecule <smiles>O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O</smiles> is A dicarboxylic acid dianion arising from deprotonation of the carboxy groups of cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC1=C/C(=C(\\C2=CC=C(C=C2)N(C)C)/C3=CC=C(C=C3)[N+](C)(C)C)/C=CC1=[N+](C)C.[Cl-].[Cl-]</smiles> is an iminium salt composed of (4-{[4-(dimethylamino)-3-methylphenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium and chloride ions in a 1:2 ratio. A histological dye used for staining chromatin and amyloid. It has a role as a fluorochrome and a histological dye. It is an iminium salt, an organic chloride salt and a quaternary ammonium salt. It contains an iodine green(2+).
The molecule <smiles>CN(C)CCCN1c2ccccc2CCc2ccccc12</smiles> is A dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom. It has the role of antidepressant. It has the role of adrenergic uptake inhibitor. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as dibenzoazepine .
The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)O)O)O)O</smiles> is a (2R)-2-hydroxy monocarboxylic acid that is (R)-lactic acid substituted at position 3 by a 3,4-dihydroxyphenyl group. It is a (2R)-2-hydroxy monocarboxylic acid and a 3-(3,4-dihydroxyphenyl)lactic acid. It is a conjugate acid of a (2R)-3-(3,4-dihydroxyphenyl)lactate.
The molecule <smiles>CN\C(NCCC[C@H]([NH3+])C([O-])=O)=N\C</smiles> is an amino acid zwitterion obtained from N(omega),N'(omega)-dimethyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>OP(=O)(O)OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C</smiles> is A polyprenol phosphate having twelve prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E-isomer). It is a conjugate acid of ditrans,polycis-dodecaprenyl phosphate(2-). It is also related to or classified as polyprenol phosphate.
The molecule <smiles>Cc1ncc(COP(O)(O)=O)c(CN)c1O</smiles> is A vitamin B6 phosphate that is the  phosphoric ester derivative of pyridoxamine. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is pyridoxamine. It is a conjugate acid of pyridoxamine 5'-phosphate(1-). It is also related to or classified as methylpyridines, vitamin B6 phosphate, monohydroxypyridine, aminoalkylpyridine.
The molecule <smiles>C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)O)C(=O)O</smiles> is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an ursane.
The molecule <smiles>CCCCC/C=C\\CCC(=O)[O-]</smiles> is a medium-chain fatty acid anion and the conjugate base of obtusilic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a cis-4-decenoic acid.
The molecule <smiles>CCC(C)C(N)C(O)=O</smiles> is A branched chain amino acid that consists of 3-methylpentanoic acid bearing an amino substituent at position 2.  It is also related to or classified as alpha-amino acid . It is also related to or classified as branched-chain amino acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles> is A polyprenol triphosphate where the polyprenol component is farnesol. It is a conjugate acid of farnesyl triphosphate(3-). It is also related to or classified as polyprenol triphosphate.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3S,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A hexasaccharide derivative that is a hexaarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has the role of epitope. It is also related to or classified as methyl glycoside, hexasaccharide derivative.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO</smiles> is A branched hexasaccharide corresponding to part of the lipooligosaccharide from N. gonorrhoeae L8. It is also related to or classified as oligosaccharide phosphate.
The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NC5=CC6=C(CCC6)C=C5</smiles> is N-[(2R,4aS,12aS)-2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@H]([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)[C@@H](CCC(C)C)O</smiles> is an oxysterol that is the 22R-hydroxy derivative of cholesterol. It is a 22-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>OC(C(O)CO)C1=CC(OC)=C(O)C(OC)=C1</smiles> is threo-Syringoylglycerol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C</smiles> is a 4,5-dihydrocortisone that has beta- configuration at position 5. It is a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a 4,5-dihydrocortisone.
The molecule <smiles>O1[C@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A D-talofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as D-talofuranose .
The molecule <smiles>CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O</smiles> is farnesyl diphosphate. It is also related to or classified as farnesyl phosphate, polyprenyl diphosphate.
The molecule <smiles>CC(CCCCCCC/C=C/C(=O)O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a hydroxy monounsaturated fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a trans-2-dodecenoic acid.
The molecule <smiles>CC(C)C[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4S,7S)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> is 1-[[(3S,9R,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]([NH3+])P(=O)([O-])[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of (S)-(1-aminoethyl)phosphonic acid, obtained by deprotonation of the phosphonate OH groups and protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate base of a (S)-(1-aminoethyl)phosphonic acid.
The molecule <smiles>CCc1ccccc1</smiles> is an  alkylbenzene carrying an ethyl substituent. It is a constituent of coal tar and petroleum. It is also related to or classified as alkylbenzene .
The molecule <smiles>OC(=O)\C=C\C=C\C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of trans,trans-muconic acid. It has the role of human xenobiotic metabolite. It is a conjugate acid of trans,trans-muconate. It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>NC(=O)N[C@H]([NH3+])C([O-])=O</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine. It is also related to or classified as 2-ureidoglycine zwitterion . It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)[N+](=O)[O-]</smiles> is 5-Nitroisatin. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(/C=C\\C=C\\CCCC(=O)O)O</smiles> is an HETE having a 9-hydroxy group and (5E)-, (7Z)-, (11Z)- and (14Z)-double bonds. It has a role as a metabolite.
The molecule <smiles>C[C@H](/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate.
The molecule <smiles>CCN</smiles> is A two-carbon primary aliphatic amine. It has the role of human metabolite. It is also related to or classified as primary aliphatic amine .
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose that is D-galactpyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative. Its functional parent is beta-D-Galp-(1->3)-D-Galp. It is also related to or classified as galactotriose.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)C4=CC=CC=C4NC)O</smiles> is an acylCoA(4-) that is the tetraanion of N-methylanthraniloyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a N-methylanthraniloyl-CoA.
The molecule <smiles>O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C(OC)=C3)=C(OC)C(O)=C(OC)C2)CO)C4OC(C(O)C(O)C4O)CO</smiles> is (7'R)-(+)-Lyoniresinol 9'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> 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-).
The molecule <smiles>C(/C(=C/C1=CC=C(C=C1)O)/N)(O)=O</smiles> is A 2,3-dehydroamino acid resulting from the formal elimination of a molecule of hydrogen from the side-chain of tyrosine.  It is also related to or classified as phenols . It is also related to or classified as enamine . It is also related to or classified as 2,3-dehydroamino acid.
The molecule <smiles>CCCC(=O)CC(=O)OCC</smiles> is ethyl 3-oxohexanoate. Its functional parent is 3-oxohexanoic acid. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain, C22, long-chain saturated fatty acid. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a behenate.