anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCN(CCC)C(=O)[C@H](CCC(=O)O)NC(=O)C1=CC=CC=C1 is the (S)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a L-glutamic acid derivative. It is an enantiomer of a (R)-proglumide.
The molecule CC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O is a trienoic fatty acid that is heptadecenoic acid having three double bonds located at postions 8, 11 and 14 (the 8Z,11Z,14Z-geoisomer). It is a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid. It is a conjugate acid of an (8Z,11Z,14Z)-heptadecatrienoate.
The molecule NC(=O)[C@@H]1CCC[NH2+]1 NC(=O)[C@@H]1CCC[NH2+]1 is conjugate acid of L-prolinamide. It is a conjugate acid of L-prolinamide . It is also related to or classified as ammonium ion derivative .
The molecule C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1 C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1 is an EpDPE obtained by formal epoxidation of the 16,17-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has the role of metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate . It is also related to or classified as epoxydocosapentaenoic acid .
The molecule CCCCCCCC(=O)NC1=CC=CC=C1C(=O)O is an amidobenzoic acid resulting from the formal condensation of the carboxy group of octanoic acid with the amino group of anthranilic acid. It derives from an anthranilic acid and an octanoic acid. It is a conjugate acid of a N-octanoylanthranilate.
The molecule C1=CC(=CC=C1C(=O)[O-])F is a fluorobenzoate that is the conjugate base of 4-fluorobenzoic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoate. It is a conjugate base of a 4-fluorobenzoic acid.
The molecule CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)O)O)O)O)O is a tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a carbohydrate acid, a monocarboxylic acid and a tetrasaccharide. It is a conjugate acid of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-).
The molecule CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl is a monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate. It has a role as an anticholesteremic drug, an antilipemic drug, a PPARalpha agonist, an antineoplastic agent, a marine xenobiotic metabolite and a herbicide. It is a monocarboxylic acid, an aromatic ether and a member of monochlorobenzenes. It derives from an isobutyric acid.
The molecule COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl is a member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has a role as a vascular endothelial growth factor receptor antagonist, an orphan drug, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a fibroblast growth factor receptor antagonist. It is a member of quinolines, an aromatic ether, a monocarboxylic acid amide, an aromatic amide, a member of monochlorobenzenes, a member of cyclopropanes and a member of phenylureas. It is a conjugate base of a lenvatinib(1+).
The molecule C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1 C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1 is an EpDPE obtained by formal epoxidation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoate . It is also related to or classified as epoxydocosapentaenoic acid .
The molecule O1C(N([C@@H](C1)C(=O)C#CCCCCCCCCCCCCC)C(OC(C)(C)C)=O)(C)C O1C(N([C@@H](C1)C(=O)C#CCCCCCCCCCCCCC)C(OC(C)(C)C)=O)(C)C is 3-oxazolidinecarboxylic acid, 2,2-dimethyl-4-(1-oxo-2-hexadecyn-1-yl)-, 1,1-dimethylethyl ester, (4s)-. It is also related to or classified as solanapyrone A  .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)[O-] is a polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid.
The molecule CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule O=C1C(N[C@H]2O[C@H]([C@H](O[C@H]3O[C@H]([C@@H](N(C)C)CC3)C)[C@@H]([C@H]2OC)O)C)=CC(=O)C4=C1C=C5C(=O)[C@]6(O)C7=C(O)C(=C(C)C=C7CC[C@@]6(C(C5=C4O)=O)OC)C(=O)OC O=C1C(N[C@H]2O[C@H]([C@H](O[C@H]3O[C@H]([C@@H](N(C)C)CC3)C)[C@@H]([C@H]2OC)O)C)=CC(=O)C4=C1C=C5C(=O)[C@]6(O)C7=C(O)C(=C(C)C=C7CC[C@@]6(C(C5=C4O)=O)OC)C(=O)OC is Arenimycin B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule CC(C)N CC(C)N is A member of the class of  alkylamines that is propane carrying an amino group at position 2. It is also related to or classified as primary aliphatic amine  . It is also related to or classified as alkylamines .
The molecule C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@H]2[C@@H]([C@H](OC2O)CO)O)O)O)O)O is a disaccharide that is D-arabinofuranose in which the hydroxy group at position 2 has been converted into the corresponding D-mannopyranosyl derivative. It is a glycoside and a glycosylarabinose. It derives from a D-mannopyranose and a D-arabinofuranose.
The molecule CS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4 CS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4 is [(2S,3S)-6-methylsulfonyl-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [O-]C(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1 [O-]C(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1 is A chlorobenzoate obtained by deprotonation of the carboxy group of 2,3,5-trichlorobenzoic acid. The major species at pH 7.3. It is also related to or classified as chlorobenzoate .
The molecule CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O is an oxo monocarboxylic acid, a prostaglandins Falpha and a ketone. It has a role as an antiglaucoma drug and an antihypertensive agent.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCCSC [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCCSC is A thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group. Its functional parent is pentylglucosinolate . It is also related to or classified as omega-[(methylsulfanyl)alkyl]glucosinolate .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)[O-] is a nucleotide-sugar oxoanion arising from deprotonation of diphosphate and carboxy groups of UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine.
The molecule C=1C(C(=CC(C1C)=O)O)=O C=1C(C(=CC(C1C)=O)O)=O is A member of the class of monohydroxy-1,4-benzoquinones that is 2-hydroxy-1,4-benzoquinone carrying an additional methyl substituent at position 5. It is a conjugate acid of 2-oxido-5-methylquinone . It is also related to or classified as monohydroxy-1,4-benzoquinones  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a glycotetraosylceramide Having N-acetyl-beta-D-galactosaminyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)]-beta-D-glucosyl as the glycotetraosyl component and which is acylated on the amino group by a tetracosanoyl group. A leukaemia-associated antigen with an unusual branching structure. It has a role as an antigen. It derives from a tetracosanoic acid.
The molecule C1[C@H]([C@@H]([C@@H](C=C1C(=O)[O-])OP(=O)([O-])[O-])O)O is trianion of 3-phosphoshikimic acid arising from deprotonation of the phosphate and carboxy groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It derives from a shikimate. It is a conjugate base of a 3-phosphoshikimic acid.
The molecule C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C is A monocarboxylic acid anion resulting from the removal of the from from the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is also related to or classified as monocarboxylic acid anion  .
The molecule C1=C(C=C(C2=C1C(=O)C(=O)C(=C2[O-])C3=C4C(=C(C=C3O)[O-])C(=CC(=O)C4=O)[O-])O)O is a flavonoid oxoanion that is a trianionic form of 3,8'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,8'-biflaviolin 2,2'-diolate.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCSC [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCSC is A thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl group attached to the anomeric sulfur. It is a conjugate acid of glucoerucin(1-) .  It is also related to or classified as organic sulfide  . It is also related to or classified as thia-alkylglucosinolic acid .
The molecule C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O is a linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation. It has a role as a human blood serum metabolite and a vasodilator agent. It is a tautomer of a bradykinin(2+).
The molecule O=C1N(C(=O)C[C@H]1C)C(C(=O)OC)=C O=C1N(C(=O)C[C@H]1C)C(C(=O)OC)=C is Versimide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C=1C=C2C(=CC1)N(C=C2C[C@@H](C(C(C)CC)=O)O)C C=1C=C2C(=CC1)N(C=C2C[C@@H](C(C(C)CC)=O)O)C is xenocyloin J. Its functional parent is xenocyloin B . It is also related to or classified as xenocyloin  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as methylindole  .
The molecule C1=CC=C(C=C1)NS(=O)(=O)[O-] is an organic sulfamate oxoanion obtained by deprotonation of the sulfamate OH group of benzenamine sulfate. It is a conjugate base of a benzenamine sulfate.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCSC [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCSC is A thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucoberteroin(1-) .  It is also related to or classified as organic sulfide  . It is also related to or classified as thia-alkylglucosinolic acid .
The molecule NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O is NAD zwitterion. It has the role of geroprotector . Its functional parent is deamido-NAD zwitterion . It is also related to or classified as NAD .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O)O is a monosaccharide derivative that consists of gossypetin substituted by a 6-deoxy-alpha-L-mannopyranosyl moiety at position 8 via a glycosidic linkage. It is a monosaccharide derivative, a 7-hydroxyflavonol, a pentahydroxyflavone, an alpha-L-rhamnoside and a glycosyloxyflavone. It derives from a gossypetin.
The molecule C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)NC=O)O)O)OP(=O)(O)O is the 5-N-formyl derivative of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate. It is a ribose monophosphate, a N-glycosyl compound, a pyrimidone, an aminopyrimidine and a formamidopyrimidine. It is a conjugate acid of a 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).
The molecule COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)C#N.Cl is a hydrochloride resulting from the reaction of equimolar amounts of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile and hydrogen chloride. It has a role as a 5-hydroxytryptamine 2A receptor agonist. It contains a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+).
The molecule CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c2ccccc12 CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c2ccccc12 is an N-methylated dihydro acridine carrying carbonitrile and N-carboxyethylcarbamoyl substituents at C-9. It has the role of hapten . It is also related to or classified as nitrile  .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\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 polyunsaturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a (3E,5Z)-dienoyl-CoA(4-). It is a conjugate base of a (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA.
The molecule C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CNCC(=O)O is a derivative of uridine, bearing an additional carboxymethylaminomethyl substituent at position 5 on the uracil ring. It is a glycine derivative and a member of uridines.
The molecule C1=CC=C(C2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4Cl)C(C(=O)O)=N)C(C(=O)O)=N)Cl C1=CC=C(C2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4Cl)C(C(=O)O)=N)C(C(=O)O)=N)Cl is A member of the class of indoles obtained by dimerisation of 2-imino-3-(7-chloroindol-3-yl)propanoic acid. Its functional parent is 2-imino-3-(indol-3-yl)propanoic acid . It is also related to or classified as ketimine  . It is also related to or classified as dicarboxylic acid , chloroindole .
The molecule CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC is a mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2,3-di-O-methylated 6-deoxysugar mycinose.
The molecule C=1C=2C(C(=CC1)NC(NC(NC(/C=C/C=3C=CC=CC3)=O)C(Cl)(Cl)Cl)=S)=NC=CC2 C=1C=2C(C(=CC1)NC(NC(NC(/C=C/C=3C=CC=CC3)=O)C(Cl)(Cl)Cl)=S)=NC=CC2 is A member of the class of quinolines that is a mixed aminal resulting from the formal condensation oftrichloroacetaldehyde with the amide nitrogen of trans-cinnamamide and the primary amino group of 1-quinolin-8-ylthiourea. It is a selective inhibitor of cellular complexes that dephosphorylate eukaryotic translation initiation factor 2 subunit alpha (eIF2alpha). Its functional parent is trichloroacetaldehyde . Its functional parent is trans-cinnamamide . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as aminal  . It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines , thioureas .
The molecule CCCCC/C=C\\C/C=C\\C(/C=C\\CCCCCCC(=O)[O-])OO is a hydroperoxyicosatrienoate that is the conjugate base of (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid.
The molecule CC(C)[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N is an L-valyl ester obtained by formal condensation of the carboxy group of L-valine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-valyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule C/C=C\\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC is an acetate ester resulting from the formal condensation of the hydroxy group of 15alpha-stemmadenine with the carboxy group of acetic acid. It is a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, a methyl ester and an acetate ester. It is a conjugate base of an O-acetyl-15alpha-stemmadenine(1+).
The molecule [NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC(C)C)C([O-])=O [NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC(C)C)C([O-])=O is A peptide anion that is the conjugate base of gamma-Glu-Leu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion .
The molecule CCCCCC/C=C\CCCCCCCCCCCC(O)=O CCCCCC/C=C\CCCCCCCCCCCC(O)=O is an icosenoic acid having a cis- double bond at position 13. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as icosenoic acid .
The molecule COC(=O)C1CCC(CN1)O is a piperidinecarboxylate ester that is the methyl ester of 5-hydroxypiperidine-2-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol. It derives from a 5-hydroxypipecolic acid.
The molecule C(C(C(=O)C(=O)O)C(=O)O)C(=O)O is a tricarboxylic acid consisting of 2-oxoglutaric acid having a further carboxy group at the 3-position. It is a substrate of the citric acid cycle. It has a role as a fundamental metabolite. It derives from a 2-oxoglutaric acid. It is a conjugate acid of an oxalatosuccinate(3-).
The molecule OC(=O)C[C@H](N)CCCCCC OC(=O)C[C@H](N)CCCCCC is 3R-Aminononanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC is a phosphatidylglycerol(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate hydroxy group; major species at pH 7.3. It is a phosphatidylglycerol(1-) and a 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol.
The molecule C1CC(C=CC1CC(=O)C(=O)O)O is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a tetrahydro-4-hydroxyphenylpyruvate.
The molecule CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O is an icosanoid anion that is the conjugate base of (18S)-resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (18S)-resolvin E2.
The molecule O=C1C=C(OC)C2=C3OC(=CC(=C3C(=CC2=C1)O)O)C O=C1C=C(OC)C2=C3OC(=CC(=C3C(=CC2=C1)O)O)C is TMC-256C1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule NC(=O)[C@@H]1CCCN1 NC(=O)[C@@H]1CCCN1 is the carboxamide derivative of L-proline. It is also related to or classified as amino acid amide , pyrrolidinecarboxamide , L-proline derivative .
The molecule C(\CCCCCCCCOC(=O)C)=C\CCCCCCCC C(\CCCCCCCCOC(=O)C)=C\CCCCCCCC is an acetate ester derived from (9Z)-octadecen-1-ol (oleic alcohol). It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is (9Z)-octadecen-1-ol . It is also related to or classified as acetate ester  .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CS(=N)(=O)CCC(C(=O)O)N is a non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine. It is a methionine derivative, a sulfoximide and a non-proteinogenic alpha-amino acid.
The molecule OC(C(N)C(OC)=O)C OC(C(N)C(OC)=O)C is Dl-threonine methyl ester. It is also related to or classified as alpha-amino acid ester  .
The molecule O1[C@@H]([C@@]2([C@@]([C@@H](OC2)C3=CC(OC)=C(OC)C=C3)(C1)[H])[H])C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4 O1[C@@H]([C@@]2([C@@]([C@@H](OC2)C3=CC(OC)=C(OC)C=C3)(C1)[H])[H])C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4 is 2-[4-[(3r,3ar,6s,6ar)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .
The molecule COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2 is a member of the class of 1,4-benzoquinones that is p-benzoquinone substituted by a methoxy group at position 2 and a 1-phenylallyl group at position 5. Isolated from the heartwood of Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enol ether and a member of 1,4-benzoquinones.
The molecule CC[C@H](CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O is an 18-HETE in which the 18-hydroxy group has R-configuration. It has a role as a human xenobiotic metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 18(R)-HETE(1-).
The molecule CC(CC#N)O is a hydroxynitrile that is butyronitirle in which a hydrogen at position 3 has been replaced by a hydroxy group.
The molecule COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O is an anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin. It is a conjugate acid of a malvidin 3-O-beta-D-glucoside betaine.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC=C [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC=C is an alkenylglucosinolate that is the conjugate base of glucobrassicanapin. It is also related to or classified as alkenylglucosinolate .