anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O is a glycodihydroceramide that is a sphinganine derivative having a D-glucosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has a role as a hapten.
The molecule NS(=O)(=O)c1c(F)cccc1F NS(=O)(=O)c1c(F)cccc1F is 2,6-difluorobenzenesulfonamide. Its functional parent is 1,3-difluorobenzene . It is also related to or classified as sulfonamide  .
The molecule CC1=C(C2=CC=CC=C2N1)C(=O)COC(=O)CN3C(=NC4=CC=CC=C43)C CC1=C(C2=CC=CC=C2N1)C(=O)COC(=O)CN3C(=NC4=CC=CC=C43)C is 2-(2-methyl-1-benzimidazolyl)acetic acid [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] ester. It is also related to or classified as alpha-amino acid ester  .
The molecule [N]=O is a nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom. It has a role as a neurotransmitter, a signalling molecule, a vasodilator agent, a bronchodilator agent, a radical scavenger, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a nitrogen oxide, an inorganic radical, a member of reactive nitrogen species and a member of reactive oxygen species.
The molecule CCOC1=CC2=C(C=C1)NC(=C2NC(=O)CN3CCC4(CC3)OCCO4)C(=O)OCC CCOC1=CC2=C(C=C1)NC(=C2NC(=O)CN3CCC4(CC3)OCCO4)C(=O)OCC is 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxoethyl]amino]-5-ethoxy-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3 is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-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]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCOP(=S)(OCC)O/N=C(/C#N)\\C1=CC=CC=C1 is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It derives from a (hydroxyimino)(phenyl)acetonitrile.
The molecule C(\CC)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)[O-])=O C(\CC)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)[O-])=O is an icosanoid anion that is the conjugate base of (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as oxo fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .
The molecule C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyinosine 5'-triphosphate(dITP), arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dITP.
The molecule OC(=O)c1ccc(O)cc1C(O)=O OC(=O)c1ccc(O)cc1C(O)=O is A hydroxybenzoic acid that is phthalic acid in which the hydrogen at position 4 is substituted by a hydroxy group. Its functional parent is phthalic acid .  It is also related to or classified as phenols  . It is also related to or classified as hydroxybenzoic acid .
The molecule C1C/C(=C/C(=O)C(=O)[O-])/C=C[C@@H]1O is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid.
The molecule S(O)(=O)C=1C=C2OC(C(O)CC2=C(O)C1)C3=CC(O)=C(OC)C=C3 S(O)(=O)C=1C=C2OC(C(O)CC2=C(O)C1)C3=CC(O)=C(OC)C=C3 is 4'-O-Methyl-(-)-epicatechin-7-O-sulphate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-).
The molecule C=1C(=CC(=C(C1)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)C(CC(=O)[O-])O C=1C(=CC(=C(C1)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)C(CC(=O)[O-])O is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule O(CCCCCCCCC)S([O-])(=O)=O O(CCCCCCCCC)S([O-])(=O)=O is nonyl sulfate(1-). It is also related to or classified as primary linear alkyl sulfate ester(1-)  .
The molecule [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1 is A steroid saponin that consists of oleandrigenin having a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl residue attached to the oxygen function at position 3. Its functional parent is oleandrigenin . It is also related to or classified as 14beta-hydroxy steroid , cardenolide glycoside , steroid ester , steroid saponin .
The molecule COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O is the carbohydrate acid derivative anion formed from beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of a proton from its carboxy group. It is a conjugate base of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe.
The molecule C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)=O C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)=O is A docosanoid anion that is the conjugate base of (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , oxo fatty acid anion , polyunsaturated fatty acid anion .
The molecule C[C@@H]1[C@H]([C@H]([C@H](O1)O)O)O is a deoxypentose that is alpha-D-ribofuranose in which the hydroxy group at position 5 is substituted by a hydrogen. It is a deoxypentose and a 5-deoxy-D-ribofuranose.
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)O is a very long-chain omega-3 fatty acid that is hexatriacontanoic acid having six double bonds located at positions 18, 21, 24, 27, 30 and 33 (the 18Z,21Z,24Z,27Z,30Z,33Z-isomer). It is an omega-3 fatty acid and a hexatriacontahexaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoate.
The molecule C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCCC([O-])=O C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCCC([O-])=O is A monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxidized N-(fatty acyl)-gamma-aminobutyrate(1-)  . It is also related to or classified as N-acyl-gamma-aminobutyrate  . It is also related to or classified as monocarboxylic acid anion  .
The molecule CC1(C2=C(C=CC(=C2)C(=O)O)[N+](=C1/C=C/C=C/C=C\\3/C(C4=C(N3CCCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCS(=O)(=O)[O-])C.[K+].[K+] is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-4(2-).
The molecule CCN(CC(=O)NC1=C(NC2=C1C=C(C=C2)Cl)C(=O)OC)C3=CC4=C(C=C3)OCO4 CCN(CC(=O)NC1=C(NC2=C1C=C(C=C2)Cl)C(=O)OC)C3=CC4=C(C=C3)OCO4 is 3-[[2-[1,3-benzodioxol-5-yl(ethyl)amino]-1-oxoethyl]amino]-5-chloro-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid .
The molecule 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)CC3=CC=CC=C3 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)CC3=CC=CC=C3 is 4-(dimethylamino)-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CCC(=O)[O-])CC(=O)O is a dicarboxylic acid monoanion that is the conjugate base of adipic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of an adipic acid. It is a conjugate acid of an adipate(2-).
The molecule CCCCCCCCCCCCCCC(C(=O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(=O)C(C(O)CCCCCCC/C=C/CCCCCC)CCCCCCCCCCCCCC)C(O)CCCCCCC/C=C/CCCCCC is a trehalose mycolate compound consisting of two mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. It is a polyacyl alpha,alpha-trehalose and a trehalose mycolate.
The molecule CCCCCCCCCCCCN(CCO)CCO CCCCCCCCCCCCN(CCO)CCO is an aminodiol that is dodecylamine in which the amino hydrogens are replaced by 2-hydroxyethyl groups. It has the role of antibacterial agent . Its functional parent is dodecylamine . It is also related to or classified as primary alcohol  . It is also related to or classified as aminodiol , tertiary amino compound .
The molecule [O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O [O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O is trianion of 1-carboxyvinyl carboxyphosphonate arising from deprotonation of the carboxy and phosphonate groups; 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 organophosphonate oxoanion .
The molecule C[C@@H](C(=O)[O-])OC1=C(C=C(C=C1)Cl)Cl is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-dichlorprop. The major species at pH 7.3 It is a conjugate base of a (S)-dichlorprop. It is an enantiomer of a (R)-dichlorprop(1-).
The molecule CC1=C(CCC2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O is a tricyclic diterpenoid with formula C21H28O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monomethoxybenzene and an alpha,beta-unsaturated monocarboxylic acid.
The molecule CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCO is a long chain fatty primary alcohol that is octadecanol containing three double bonds located at positions 9, 12 and 15. It has a role as an antibacterial agent.
The molecule 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)CCCC(=O)[O-])O is an acyl-CoA oxoanion that is the pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a glutaryl-CoA.
The molecule C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])([C@@H](C)O)O C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])([C@@H](C)O)O is an anthracyline cation that is the conjugate acid of (13R)-13-dihydrocarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of (13R)-13-dihydrocarminomycin . It is also related to or classified as anthracycline cation .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)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[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)O)NC(=O)C)O)O is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule O=C(NC[C@H](O)CC(=O)OC)C(C(OC(=O)C)C(OC(=O)CCCCCCCCCCC)C)C O=C(NC[C@H](O)CC(=O)OC)C(C(OC(=O)C)C(OC(=O)CCCCCCCCCCC)C)C is Guamamide. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1=CC(=CC(=C1)O)C(CC(=O)O)O is a dihydroxy monocarboxylic acid that is 3-hydroxypropanoic acid substituted by a 3-hydroxyphenyl group at position 3. It has a role as a human urinary metabolite. It is a member of phenols and a dihydroxy monocarboxylic acid. It derives from a 3-hydroxypropionic acid.
The molecule Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c2n1 Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c2n1 is A purine 2'-deoxyribonucleoside 5'-monophosphate having 6-O-benzylguanine as the nucleobase. Its functional parent is 2'-deoxyguanosine . Its functional parent is 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-monophosphate .
The molecule [O-]c1ccccc1[O-] [O-]c1ccccc1[O-] is A phenolate anion that is the conjugate base of catecholate(1-). It has the role of plant metabolite . It is also related to or classified as phenolate anion .
The molecule CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C is a member of the class of hexahydronaphthalenes that is lovastatin in which the 2-methylbutyrate ester moiety has been replaced by a 2,2-dimethylbutyrate ester group. It is used as a cholesterol-lowering and anti-cardiovascular disease drug. It has a role as an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor and a prodrug. It is a delta-lactone, a fatty acid ester, a statin (semi-synthetic) and a member of hexahydronaphthalenes. It derives from a lovastatin.
The molecule Oc1ccccc1CC([O-])=O Oc1ccccc1CC([O-])=O is the monocarboxylic acid anion formed from (2-hydroxyphenyl)acetic acid by loss of a proton from the carboxy group; major microspecies at pH 7.3. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .
The molecule C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl is an ethyl ester resulting from the formal condensation of the carboxy group of chlorimuron with ethanol. A proherbicide for chloimuron, it is used as herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has the role of proherbicide . It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of agrochemical . Its functional parent is chlorimuron . It is a conjugate acid of chlorimuron-ethyl(1-) . It is also related to or classified as ethyl ester  .     It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aromatic ether , organochlorine pesticide , pyrimidines , sulfamoylbenzoate .
The molecule CNC1CCCCC1 CNC1CCCCC1 is A secondary aliphatic amine having methyl and cyclohexyl as the two alkyl groups. It has the role of human xenobiotic metabolite . It is also related to or classified as secondary aliphatic amine  .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3 is N-[[(3S,9S,10S)-16-(dimethylamino)-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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N)O is a tripeptide composed of L-threonine, L-alanine, and L-histidine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-histidine and a L-alanine.
The molecule COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O is an amino tetrasaccharide that is the 9-(methoxycarbonyl)-1-nonyl derivative of the Lewis Y polysaccharide. It is also related to or classified as amino tetrasaccharide .
The molecule C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O is an anthracyline cation that is the conjugate acid of 13-deoxycarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of 13-deoxycarminomycin . It is also related to or classified as anthracycline cation .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C is a diterpenoid that is geranylgeraniol carrying an additional hydroxy substituent at position 18. It has a role as an antibacterial agent, an antineoplastic agent, an apoptosis inducer, an anti-ulcer drug, a plant metabolite, a nephroprotective agent and a vulnerary. It is a primary alcohol and a diterpenoid.
The molecule Oc1ccc2nccc(O)c2c1 Oc1ccc2nccc(O)c2c1 is quinoline substituted by hydroxy groups at the 4- and 6-positions. It is the product of 5-hydroxytryptophan metabolism, via monoamine oxidase catalysed conversion of 5-hydroxykynurenamine. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as dihydroxyquinoline .
The molecule 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)CC(=O)C4=CC=CC=C4N)O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-aminobenzoylacetic acid. It has a role as a bacterial metabolite. It is a conjugate acid of a 2-aminobenzoylacetyl-CoA(4-).
The molecule C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O is A quercetin O-glycoside that is quercetin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has the role of antioxidant . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of antileishmanial agent . It has the role of EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor . It has the role of plant metabolite . It is a conjugate acid of quercitrin-7-olate . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as monosaccharide derivative , quercetin O-glycoside .
The molecule CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@H]1C)C)OC)C CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@H]1C)C)OC)C is (4R,7R,8R)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish. It has a role as a carcinogenic agent and a mutagen. It is an imidazopyridine and a primary amino compound.
The molecule CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CN3CCOCC3 CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CN3CCOCC3 is 6-methyl-2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester. It is also related to or classified as amino acid amide .
The molecule C[C@H](O)CO C[C@H](O)CO is (S)-propane-1,2-diol. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as propane-1,2-diol  .
The molecule S(OCCCCCCCC/C=C/CCCCCCCC(OCCCC)=O)(O)(=O)=O S(OCCCCCCCC/C=C/CCCCCCCC(OCCCC)=O)(O)(=O)=O is Butyl oleate sulfate. It is also related to or classified as fatty acid ester  .
The molecule CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C is a retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a keratolytic drug, an antineoplastic agent, an antioxidant, a signalling molecule, a retinoid X receptor agonist, an anti-inflammatory agent, an AP-1 antagonist, a retinoic acid receptor agonist and a human metabolite. It is a conjugate acid of an all-trans-retinoate.
The molecule C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCC([O-])=O C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCC([O-])=O is A monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule CCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C is a member of the class of coumarins that is 4-methylumbelliferone in which the hydroxyl hydrogen is replaced by a butyryl group. It has a role as a chromogenic compound. It is a member of coumarins and a butyrate ester. It derives from a 4-methylumbelliferone.
The molecule CC\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(\N)=N\CC CC\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(\N)=N\CC is A substituted diphenylfuran in which two N-ethylamidino substituents are located at the two para-positions on the phenyl rings. It is also related to or classified as carboxamidine  . It is also related to or classified as substituted diphenylfuran .
The molecule O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O is A glycophytoceramide having a 4-O-(4-chlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .
The molecule COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2 is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a [(2',6'-dimethoxyphenoxy)ethylamino]methyl group at position 2. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine, a secondary amino compound and an aromatic ether. It is a conjugate base of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+).
The molecule N[C@@H](CCC(=O)N[C@@H](CSC(C(=O)[O-])Cl)C(=O)NCC(O)=O)C(O)=O N[C@@H](CCC(=O)N[C@@H](CSC(C(=O)[O-])Cl)C(=O)NCC(O)=O)C(O)=O is product of glutathion transfer onto dichloroacette (DCA), catalyzed by GSTZ1. It is also related to or classified as organic molecular entity .