anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H](CCCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is conjugate base of bkas#24. It is also related to or classified as organic molecular entity .
The molecule 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 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 is Roseorubicin A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule N[C@]1(C[C@H](F)C1)C(O)=O N[C@]1(C[C@H](F)C1)C(O)=O 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 CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O 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 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 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 is Bischloroanthrabenzoxocinone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule 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 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 is conjugate base of bkas#22-CoA. It is also related to or classified as organic molecular entity .
The molecule O=Cc1ccco1 O=Cc1ccco1 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 OC1C(OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C(O)=C1 OC1C(OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C(O)=C1 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 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 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 is coA ester of bkas#22. It is also related to or classified as organic molecular entity .
The molecule [Cu+3] [Cu+3] 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 OC(C(O)/C=C/C(=O)CCCCCCCC(O)=O)C/C=C\CC OC(C(O)/C=C/C(=O)CCCCCCCC(O)=O)C/C=C\CC is Oxo-dihydroxy-octadecadienoic acid. It is also related to or classified as hydroxy fatty acid , octadecanoid , oxo fatty acid .
The molecule [H][C@](O)(C(O)=O)C([H])(O)[C@@]([H])(O)C(O)=O [H][C@](O)(C(O)=O)C([H])(O)[C@@]([H])(O)C(O)=O 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 NCCC([O-])=O NCCC([O-])=O 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 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 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 is 8''R,9''-diol versicolactone B. It is also related to or classified as fatty acid ester  .
The molecule C[C@H](CCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is conjugate base of bkas#22. It is also related to or classified as organic molecular entity .
The molecule 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 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 is Geospallin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CN(C)CCOC(c1ccccc1)c1ccccc1 CN(C)CCOC(c1ccccc1)c1ccccc1 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 O[C@@H]1COC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O O[C@@H]1COC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O 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 CC(C)=CCc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O CC(C)=CCc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O 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 C1OC1C1CO1 C1OC1C1CO1 is diepoxybutane. It has the role of mutagen . It is also related to or classified as epoxide  .
The molecule 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 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 is conjugate base of bkas#20-CoA. It is also related to or classified as organic molecular entity .
The molecule 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 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 is Penispirozine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule Clc1ccc2CCNCc2c1Cl Clc1ccc2CCNCc2c1Cl 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 C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O 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 SSS[S-] is a sulfur hydride. It is a conjugate base of a tetrasulfane. It is a conjugate acid of a tetrasulfide(2-).
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC3=CC=CC=C3C=C2)O)O)O 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 C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O 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 [B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)O)C)C)(F)F 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 NOCC(O)=O NOCC(O)=O 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 [O-]P(=O)([O-])[O-] 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 N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 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 C(CC(=O)N)[C@H](C(=O)[O-])N 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 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 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 C([C@@H]([C@@H](C=O)O)O)C(=O)C(=O)[O-] 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 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 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 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 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 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 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 CC(O)C([O-])=O CC(O)C([O-])=O 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 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 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 [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 [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 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 CC(C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N 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 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 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 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 C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O 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 CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2 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 NC(Cc1ccc(O)c(O)c1)C(O)=O NC(Cc1ccc(O)c(O)c1)C(O)=O 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 C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O 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 C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O 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 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 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 OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1 OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1 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 CCNCC(=O)NC1=C(C=CC=C1C)C 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 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+] 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 CC1=NC=C(C(=C1O)CO)C=O 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.
The molecule CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)O)O)C/C=C(\\C)/CCC=C(C)C is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2, a methyl group at position 3, and hydroxy groups at positions 5 and 7. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
The molecule C[As](O)([O-])=O C[As](O)([O-])=O is methylarsonate(1-). It is a conjugate acid of methylarsonate(2-) . It is also related to or classified as organoarsonic acid anion .
The molecule C1CC(=O)[C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)[O-])[NH3+])O2 is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of anticapsin; major species at pH 7.3. It has a role as an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor, an antimicrobial agent, a bacterial metabolite and an antimetabolite. It is a tautomer of an anticapsin.
The molecule CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H]([NH3+])CO CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H]([NH3+])CO is A cationic sphingoid obtained by protonation of the amino group of sphinga-4E,8E-dienine. It is a conjugate acid of sphinga-4E,8E-dienine . It is also related to or classified as sphingoid base(1+)  .
The molecule C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C is the 5alpha,9alpha,10beta-diastereomer of copalyl diphosphate. It is a conjugate acid of a 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-). It is an enantiomer of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate.
The molecule C1(=CNC2=C1C=CC=C2)\C=C\C(=O)O C1(=CNC2=C1C=CC=C2)\C=C\C(=O)O is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-3-yl group. Its functional parent is acrylic acid . It is a conjugate acid of (E)-3-(indol-3-yl)acrylate(1-) . It is also related to or classified as indoles , alpha,beta-unsaturated monocarboxylic acid .
The molecule O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O is alpha-D-mannopyranuronic acid. It is a conjugate acid of alpha-D-mannopyranuronate . It is a conjugate acid of D-mannuronate . It is also related to or classified as D-mannopyranuronic acid  .
The molecule CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)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 is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-3-oxotetracosenoic acid. It is a 3-oxo-fatty acyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (15Z)-3-oxotetracosenoyl-CoA(4-).
The molecule CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 15-position. It is the initial metabolite of prostaglandin F1alpha via 15-hydroxyprostaglandin dehydrogenase. It has a role as a metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 15-ketoprostaglandin F1alpha(1-).
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)N)OS(=O)(=O)O)O)O is a heparan sulfate having an 3-O-sulfo-alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit. It has a role as a mouse metabolite. It is a heparan alpha-D-glucosaminide and a member of heparan sulfates. It is a conjugate acid of a heparan sulfate alpha-D-glucosaminide 3-sulfate polyanion.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O is the N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine.