mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(\C=1N=C(NC1)SC)=C/C(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as organic sulfide . It is also related to or classified as urocanate .
The molecule <smiles>O=C1C2=C(O)C=3C(=C(OC)C(C)=CC3)C=C2C(=O)C4=C1C=C(C)C=C4O</smiles> is M-13-1. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>Oc1ccccc1C([O-])=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1</smiles> is the salicylic acid salt of diphenhydramine. It has the role of sedative. It has the role of H1-receptor antagonist. It has the role of muscarinic antagonist. It has the role of anti-allergic agent. It has the role of antiemetic. It is also related to or classified as salicylates, organoammonium salt.
The molecule <smiles>CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C(O)=O</smiles> is dihydrophaseic acid 4-O-beta-D-glucoside. Its functional parent is phaseic acid. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C[C@H](CCCCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#26-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C</smiles> is conanine. It is also related to or classified as steroid . It is also related to or classified as steroid alkaloid fundamental parent.
The molecule <smiles>O=[N+]([O-])/C(=C(/C=C/C=C/C=C(\[C@@H](O)C(C(=O)NC/C=C/C=C/[C@H](O)[C@@H](C[C@H](OC)[C@@]1(O)[C@]2(N(C)C([C@@H]1C)=O)C(=O)O[C@@H]2C)C)(C)C)/C)\C)/C</smiles> is Lajollamycin D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C(C=CC2OC)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4)CO</smiles> is Diosmetin glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](CCCCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#26. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1O[C@@H](C(=C)[C@H]2[C@@H]([C@@H]1O)[C@H]3[C@@H](CC(C)=CC3)C=C2C)[C@@H](CC)C</smiles> is Pyrenulic acid G. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC(=CC6)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> is major microspecies at pH 7.3. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>C(CCC1CO1)CC1CO1</smiles> is 1,2:7,8-diepoxyoctane. It has the role of mutagen. It is also related to or classified as epoxide .
The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2O[C@H](C1)C</smiles> is (2S)-5-hydroxy-6,8-dimethoxy-2-methyl-4H-2,3-dihydronaphtho[2,3-b]pyran-4-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#26. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)COC5OC(C(O)C(O)C5O)C</smiles> is Diosmetin rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[NH3+]CCC([O-])=O</smiles> is zwitterionic form of beta-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O=C1C=2OC3C(=O)C(=C(O)C(C3(C(=O)O)CC2C(=O)C=4C1=C(O)C=CC4)OC)C(=O)C</smiles> is Mutaxanthene C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#24-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)C1=O</smiles> is A GDP-4-dehydro-L-fucose in which the anomeric centre of the fucose portion has beta-configuration. An intermediate formed during the de novo synthesis of GDP-L-fucose. It has the role of mammalian metabolite. It is also related to or classified as GDP-4-dehydro-L-fucose .
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2)CC=4C5=C(C=CC=C5)NC4</smiles> is Cyclo-(L-Trp-L-Trp). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Isorhamnetin rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](CCCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#24. It is also related to or classified as organic molecular entity.
The molecule <smiles>ONC1=CC=C(C=C1)C(O)=O</smiles> is A member of the class of benzoic acids that is benzoic acid substituted by a hydroxyamino group at position 4. Its functional parent is 4-aminobenzoic acid. It is a conjugate acid of 4-(hydroxyamino)benzoate. It is also related to or classified as benzoic acids, hydroxylamines, monocarboxylic acid.
The molecule <smiles>O=C(OC)C1=C(C=C(/C=C/C)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCC</smiles> is Monasnicotinate A. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C[C@H](CCCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#24. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1C2=C(O)C3=C(C(OC4OC(C(OC5OC(C(OC6OC(C(OC7OC(C(OC8OC(C(O)CC8)C)CC7)C)C(C6)O)C)C(C5)N(C)C)C)C(C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=9C1=C(O)C=CC9)O</smiles> is Roseorubicin A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>N[C@]1(C[C@H](F)C1)C(O)=O</smiles> is A member of the class of cyclobutanes that is cyclobutane which carries a carboxy, amino and fluoro groups at positions 1, 1 and 3, respectively (the 1r,3r-stereoisomer).    It is also related to or classified as alpha-amino acid . It is also related to or classified as cyclobutanes, fluoroamino acid, monocarboxylic acid, primary amino compound.
The molecule <smiles>CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O</smiles> is A phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position. It has the role of bronchodilator agent. It has the role of H1-receptor antagonist. It has the role of anti-asthmatic drug. It has the role of platelet aggregation inhibitor. It has the role of anti-allergic agent. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is also related to or classified as phthalazines, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>ClC1=C(O)C(Cl)=C2C(C=3C=C4CC5(OC6=C(C(C4=C(C3C(C2=C1O)=O)O)O5)C(=CC(=C6)OC)C)C)(C)C</smiles> is Bischloroanthrabenzoxocinone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#22-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=Cc1ccco1</smiles> is an aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group. It has the role of metabolite. It has the role of Maillard reaction product. Its functional parent is furan. It is also related to or classified as aldehyde . It is also related to or classified as furans.
The molecule <smiles>OC1C(OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C(O)=C1</smiles> is A dihydroflavonol that is the 2,3-dihydro derivative of fisetin. It has the role of antiviral agent. It has the role of plant metabolite. Its functional parent is fisetin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as dihydroflavonols . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>C[C@H](CCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#22. It is also related to or classified as organic molecular entity.
The molecule <smiles>[Cu+3]</smiles> is copper(3+).  It is also related to or classified as monoatomic trication . It is also related to or classified as copper cation.
The molecule <smiles>OC(C(O)/C=C/C(=O)CCCCCCCC(O)=O)C/C=C\CC</smiles> is Oxo-dihydroxy-octadecadienoic acid. It is also related to or classified as hydroxy fatty acid, octadecanoid, oxo fatty acid.
The molecule <smiles>[H][C@](O)(C(O)=O)C([H])(O)[C@@]([H])(O)C(O)=O</smiles> is L-arabinaric acid. It is a conjugate acid of L-arabinarate(1-). It is also related to or classified as arabinaric acid.
The molecule <smiles>NCCC([O-])=O</smiles> is A beta-amino-acid anion that is the conjugate base of beta-alanine. It has the role of fundamental metabolite. It is also related to or classified as beta-amino-acid anion.
The molecule <smiles>O=C1O[C@](C(=O)OC)(CC2=CC(=C(O)C=C2)C[C@@H](O)C(O)(C)C)C(=C1O)C3=CC=CC=C3</smiles> is 8''R,9''-diol versicolactone B. It is also related to or classified as fatty acid ester .
The molecule <smiles>C[C@H](CCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#22. It is also related to or classified as organic molecular entity.
The molecule <smiles>S([C@@]1(N(C(=O)[C@]2(SC)C[C@@]3([C@H](N2C1=O)[C@@H](OC(=O)C)C(=O)C=C3)O)C)CO)C</smiles> is Geospallin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN(C)CCOC(c1ccccc1)c1ccccc1</smiles> is an ether that is the benzhydryl ether of 2-(dimethylamino)ethanol. It is a H1-receptor antagonist used as a antipruritic and antitussive drug. It has the role of oneirogen. It has the role of sedative. It has the role of local anaesthetic. It has the role of H1-receptor antagonist. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It has the role of anti-allergic agent. It has the role of antiemetic. It has the role of antitussive. It has the role of antipruritic drug. It has the role of antidyskinesia agent. It is also related to or classified as ether . It is also related to or classified as tertiary amino compound.
The molecule <smiles>O[C@@H]1COC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is D-fructopyranose 1-phosphate. Its functional parent is D-fructopyranose. It is also related to or classified as keto-D-fructose 1-phosphate .
The molecule <smiles>CC(C)=CCc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O</smiles> is A member of the class of chalcones that is isolated from the stem of Erythrina abyssinica. It has the role of plant metabolite. It is also related to or classified as chalcones . It is also related to or classified as polyphenol, resorcinols.
The molecule <smiles>C1OC1C1CO1</smiles> is diepoxybutane. It has the role of mutagen. It is also related to or classified as epoxide .
The molecule <smiles>C[C@H](CCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#20-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>S1[C@]2(NC(=O)[C@]3(OC=4C(OC)=C(OC)C=CC4[C@H]3SC)N(C2=O)C)C[C@@]5([C@@H]1C=C[C@@H](O)[C@@H]5O)O</smiles> is Penispirozine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Clc1ccc2CCNCc2c1Cl</smiles> is A 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions.  It is also related to or classified as organochlorine compound . It is also related to or classified as isoquinolines.
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O</smiles> is A member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It is isolated from several plants including spearmint. It has the role of plant metabolite. It has the role of bacterial xenobiotic metabolite. Its functional parent is trans-ferulic acid. It is a conjugate acid of glycosmisate. It is also related to or classified as glycosmisic acid .
The molecule <smiles>SSS[S-]</smiles> is a sulfur hydride. It is a conjugate base of a tetrasulfane. It is a conjugate acid of a tetrasulfide(2-).
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC3=CC=CC=C3C=C2)O)O)O</smiles> is an alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is an alpha-L-fucoside and a member of naphthalenes. It derives from a 2-naphthol.
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O</smiles> is A member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has the role of bacterial xenobiotic metabolite. Its functional parent is trans-ferulic acid. It is a conjugate acid of (-)-DCA-CL(1-). It is also related to or classified as guaiacols . It is also related to or classified as aldehyde . It is also related to or classified as lignan . It is also related to or classified as 1-benzofurans, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)O)C)C)(F)F</smiles> is a BODIPY dye and a monocarboxylic acid. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
The molecule <smiles>NOCC(O)=O</smiles> is A member of the class of hydroxylamines that is acetic acid substituted at postion 2 by an aminooxy group. It is a compound which inhibits aminobutyrate aminotransferase activity in vivo, resulting in increased levels of gamma-aminobutyric acid in tissues. It has the role of anticonvulsant. It has the role of EC 4.2.1.22 (cystathionine beta-synthase) inhibitor. It has the role of EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor. It has the role of nootropic agent. It is a conjugate acid of (aminooxy)acetate. It is also related to or classified as hydroxylamines, monocarboxylic acid, amino acid.
The molecule <smiles>[O-]P(=O)([O-])[O-]</smiles> is a phosphate ion that is the conjugate base of hydrogenphosphate. It is a phosphate ion and a trivalent inorganic anion. It is a conjugate base of a hydrogenphosphate.
The molecule <smiles>N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an amino cyclitol consisting of 1D-chiro-inositol lacking the 6-hydroxy group and having those at positions 1 and 5 replaced by amino and hydroxymethyl groups respectively. Its functional parent is 1D-chiro-inositol. It is also related to or classified as amino cyclitol.
The molecule <smiles>C(CC(=O)N)[C@H](C(=O)[O-])N</smiles> is an optically active form of glutaminate having D-configuration. It is a conjugate base of a D-glutamine. It is an enantiomer of a L-glutaminate.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)OP(=O)(O)OCCN)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid A derivative, comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues with the terminal KDO carrying a (2-aminoethyl)phosphoryl group at position 7. It derives from a lipid IVA. It is a conjugate acid of a 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(6-).
The molecule <smiles>C([C@@H]([C@@H](C=O)O)O)C(=O)C(=O)[O-]</smiles> is a hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid. The major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a dioxo monocarboxylic acid anion. It is a conjugate base of a (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino hexasaccharide compound consisting of the linear trisaccharide beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine in which the mannosyl residue has a beta-D-xylosyl residue attached at position 2 as well as two alpha-D-mannosyl residues at positions 3 and 6. It has the role of carbohydrate allergen. It is also related to or classified as high-mannose oligosaccharide, amino hexasaccharide, glucosamine oligosaccharide.
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C(=O)O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O</smiles> is A member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has the role of bacterial xenobiotic metabolite. Its functional parent is trans-ferulic acid. It is a conjugate acid of (-)-DCA-CC(2-). It is also related to or classified as guaiacols . It is also related to or classified as lignan . It is also related to or classified as dicarboxylic acid, 1-benzofurans, olefinic compound.
The molecule <smiles>CC(O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is propionate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCC(=O)N)N</smiles> is a tetrapeptide composed of L-glutamine, two L-leucine units and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-leucine and a L-proline.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C\C(=N/OCC(O)=O)c1cc(O)ccc21</smiles> is an oxime O-ether that is a derivative of 17beta-estradiol having an O-(carboxymethyl)oxime group at the 6-position. It has the role of epitope. Its functional parent is 17beta-estradiol. It is also related to or classified as oxime O-ether .
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a dipeptide formed from L-valine and L-histidine residues. It has a role as a metabolite. It derives from a L-valine and a L-histidine.
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C(=O)O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O</smiles> is A member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has the role of bacterial xenobiotic metabolite. Its functional parent is trans-ferulic acid. It is a conjugate acid of (+)-DCA-CC(2-). It is also related to or classified as guaiacols . It is also related to or classified as lignan . It is also related to or classified as dicarboxylic acid, 1-benzofurans, olefinic compound.
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O</smiles> is A member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has the role of plant metabolite. Its functional parent is trans-ferulic acid. It is a conjugate acid of ent-glycosmisate. It is also related to or classified as glycosmisic acid . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2</smiles> is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant.
The molecule <smiles>NC(Cc1ccc(O)c(O)c1)C(O)=O</smiles> is A hydroxyphenylalanine carrying hydroxy substituents at positions 3 and 4 of the benzene ring. It has the role of human metabolite. It is also related to or classified as hydroxyphenylalanine, tyrosine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a member of the class of uridines that is uridine in which the hydrogen at position 5 of the uracil ring is substituted by a hydroxy group. It is a member of uridines and an organic hydroxy compound.
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O</smiles> is A member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has the role of bacterial xenobiotic metabolite. Its functional parent is trans-ferulic acid. It is a conjugate acid of (+)-DCA-CL(1-). It is also related to or classified as guaiacols . It is also related to or classified as aldehyde . It is also related to or classified as lignan . It is also related to or classified as 1-benzofurans, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCC[C@@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,7Z)-3-hydroxyhexadecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S,7Z)-3-hydroxyhexadecenoyl-CoA.
The molecule <smiles>OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1</smiles> is A tetracarboxylic acid that is chiral and consists of EDTA having a 4-[N'-(2-hydroxyethyl)thioureido]benzyl substituent at the 2-position. It has the role of epitope. It is also related to or classified as tetracarboxylic acid, thioureas.
The molecule <smiles>CCNCC(=O)NC1=C(C=CC=C1C)C</smiles> is amino acid amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has a role as a drug metabolite.
The molecule <smiles>C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)NCC(=O)N)[C@@H](C(=O)[O-])[NH3+]</smiles> is dizwitterionic form of glutathione amide disulfide having both carboxy groups in anionic form and both amino groups protonated; major species at pH 7.3. It is an amino acid zwitterion and an organic disulfide. It is a tautomer of a glutathione amide disulfide.
The molecule <smiles>CC1=NC=C(C(=C1O)CO)C=O</smiles> is a pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite. It is a hydroxymethylpyridine, a monohydroxypyridine, a member of methylpyridines and a pyridinecarbaldehyde.