anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O is a kaempferol O-glucoside that is kaempferol attached to an alpha-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is an alpha-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative and a trihydroxyflavone. It derives from an alpha-L-glucose.
The molecule CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-).
The molecule CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=NOC(=C4)C)C(=O)N2C CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=NOC(=C4)C)C(=O)N2C is N-[(2R,4aR,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule O1C(OCC2OC(OC3=C(OC4=C(C3=O)C(O)=C(OC)C(O)=C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C(OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)C(O)C(O)C1CO O1C(OCC2OC(OC3=C(OC4=C(C3=O)C(O)=C(OC)C(O)=C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C(OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)C(O)C(O)C1CO is Spinacetin 3-(2''-feruloylgentiobioside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CSCCCCCCCCC(=NO)SC[C@@H](C(=O)O)N is an S-substituted L-cysteine in which the thiol hydrogen of L-cysteine has been replaced by a 9-(methylthio)nonylhydroximoyl group. It has a role as an Arabidopsis thaliana metabolite. It is a N-hydroxyimidothioate, a S-substituted L-cysteine and a methyl sulfide.
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)/C(C)C [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(C)C is A alkylglucosinolate that is the conjugate base of glucoputranjivin. It is also related to or classified as alkylglucosinolate .
The molecule C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)O is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-proline. It derives from a L-tyrosine and a L-proline.
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)C(=O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C is a linear amino tetrasaccharide that consists of four 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino tetrasaccharide.
The molecule C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O is dTDP-L-rhamnose. It has the role of human metabolite . It is a conjugate acid of dTDP-L-rhamnose(2-) . It is also related to or classified as dTDP-rhamnose  .
The molecule CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=N3)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as position N1 of FMNH2. It is a conjugate base of a FMNH2(2-) and a FMNH2.
The molecule CC1=C(C=CC(=C1)Cl)O[C@@H](C)C(=O)O is the (S)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop. It is a conjugate acid of a (S)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (R)-mecoprop.
The molecule C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O is an aldono-1,5-lactone obtained from D-gluconic acid. It has a role as an animal metabolite and a mouse metabolite. It is a gluconolactone and an aldono-1,5-lactone. It derives from a D-gluconic acid.
The molecule CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O is A hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucocleomin(1-) . It is also related to or classified as hydroxy-alkylglucosinolic acid .
The molecule [C@@H]1(N2C(NC(C(=C2)C)=O)=O)O[C@@H]([C@H](C1)O)COP(OP(O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(=O)O)(=O)O [C@@H]1(N2C(NC(C(=C2)C)=O)=O)O[C@@H]([C@H](C1)O)COP(OP(O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(=O)O)(=O)O is the alpha-anomer of dTDP-L-rhamnose. It has the role of plant metabolite . It is also related to or classified as dTDP-L-rhamnose  .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4 is 1-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=C1CC1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N is a diastereoisometic mixture containing (2S,4R)- and (2S,4S)-hypoglycin B. A metabolite of hypoglycin A found in unripe ackee fruit. It has a role as a phytotoxin and a plant metabolite. It contains a (2S,4R)-hypoglycin B and a (2S,4S)-hypoglycin B.
The molecule CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O is an antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system. It has a role as an antiparasitic agent, a DNA synthesis inhibitor, a protein synthesis inhibitor, an antineoplastic agent, an antimicrobial agent, a bacterial metabolite and an anticoronaviral agent. It is a monohydroxypyrrolidine and an organonitrogen heterocyclic antibiotic.
The molecule N[C@H](C(O)=O)CCC(=O)N[C@@H](CC=1N=CNC1)C(O)=O N[C@H](C(O)=O)CCC(=O)N[C@@H](CC=1N=CNC1)C(O)=O is A glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of histidine. It has the role of mammalian metabolite . It is a conjugate acid of gamma-Glu-His(1-) . It is also related to or classified as glutamyl-L-amino acid .
The molecule CCCCC[C@H](C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with heptan-2-ol. It has been isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite.
The molecule OC(=O)\C=C\C=C\C=C\C=C\CCCCCCCCCCCCCCC OC(=O)\C=C\C=C\C=C\C=C\CCCCCCCCCCCCCCC is tetracosatetraenoic acid n-6. It is also related to or classified as very long-chain fatty acid  .
The molecule O1[C@]2([C@@]3(O)C([C@]([C@@H](OC(=O)C)[C@]4([C@]([C@@H](OC(=O)C)[C@@H]3OC(=O)C)([C@@H](OC(=O)C)C[C@H](O)C4=C)COC(=O)C5=CC=CC=C5)[H])(CC2=O)[H])(C1)C)C O1[C@]2([C@@]3(O)C([C@]([C@@H](OC(=O)C)[C@]4([C@]([C@@H](OC(=O)C)[C@@H]3OC(=O)C)([C@@H](OC(=O)C)C[C@H](O)C4=C)COC(=O)C5=CC=CC=C5)[H])(CC2=O)[H])(C1)C)C is Taxinine m. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O is an alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration. It has a role as a human metabolite and an Escherichia coli metabolite. It is an alditol 1-phosphate and a hexitol phosphate. It derives from a D-mannitol. It is a conjugate acid of a D-mannitol 1-phosphate(2-).
The molecule O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CC(=O)C(=O)C3=C(O)C(OC)=C(O)C=C3O)C(O)=O O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CC(=O)C(=O)C3=C(O)C(OC)=C(O)C=C3O)C(O)=O is 6-{4-[2,3-dioxo-3-(2,4,6-trihydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
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)/C(C)C [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C(C)C is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucoputranjivin(1-) . It is also related to or classified as alkylglucosinolic acid .
The molecule C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)O)N is a tripeptide composed of L-alanine, L-glutamine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-glutamine and a L-proline.
The molecule C1CC(=O)C=C1 is an enone that is cyclopentanone having a C=C double bond at position 2. It has a role as a Hsp70 inducer. It is an enone and an alicyclic ketone.
The molecule C([C@H]([C@@H]([C@@H]([C@H](C(=O)[O-])N)O)O)O)O is a galactosaminate that is the conjugate base of D-galactosaminic acid. It is a conjugate base of a D-galactosaminic acid.
The molecule CC1=CC=C(C=C1)N=C=O is an isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of toluenes.
The molecule CC(C)[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCC(=O)N1 is a peptide anion that is the conjugate acid of pyroglutamylvaline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a pyroglutamylvaline.
The molecule [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O is conjugate base of N(omega)-phospho-L-arginine having anionic carboxy and phosphate groups and protonated amino and guanidino nitrogens. It is also related to or classified as alpha-amino-acid anion , organophosphate oxoanion .
The molecule C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H]([C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])OCC2=COC(=C2)C[NH3+] is tetraanion of methanofuran arising from deprotonation of all five carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a methanofuran.
The molecule CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O is an organophosphate oxoanion that is the tetraanion obtained by the deprotonation of all the phosphate OH groups of eritoran. It is also related to or classified as organophosphate oxoanion .
The molecule C=1C=C2C(=CC1)N(C=C2CC(C(C(C)C)=O)OC(C)=O)C C=1C=C2C(=CC1)N(C=C2CC(C(C(C)C)=O)OC(C)=O)C is xenocyloin H. Its functional parent is xenocyloin C . It is also related to or classified as xenocyloin  . It is also related to or classified as carboxylic ester  . It is also related to or classified as methylindole  .
The molecule [C@H]1(O)C(OCC(OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O [C@H]1(O)C(OCC(OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O is A glycosylglycerol derivative that is 1,2-ditetradecanoylglycerol in which the hydroxy hydrogen at position 3 has been replaced by a 6-sulfoquinovopyranosyl residue. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is tetradecanoic acid . Its functional parent is 6-sulfo-D-quinovose . It is also related to or classified as glycosylglycerol derivative .
The molecule C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)[C@@H](C)O)C)C is an organic cation that is the conjugate acid of neomethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neomethymycin.
The molecule CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a plant metabolite, a fungicide and a volatile oil component. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes.
The molecule CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O is an amino disaccharide consisting of N-acetyl-alpha-D-galactopyranosamine and N-acetyl-beta-D-galactofuranosamine residues joined in sequence by a (1->3) glycosidic linkage. It is also related to or classified as acetamides , amino disaccharide .
The molecule CC(C)C1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)CC3=CC=CC=C3 is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by benzyloxymethyl, isopropyl, and benzyl groups, respectively. It derives from a uracil.
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.
The molecule CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)\\C)C)O)C)C(C)(C)C is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is tert-butyl. It has a role as a metabolite and an antineoplastic agent. It is an apratoxin and a member of 1,3-thiazoles.
The molecule CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F is (6S,7S,8R)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\\C)/C=C/[C@@H]2[C@H]([C@]3(CO3)[C@H]([C@@](O2)(C)O)O)O)C)NC(=O)/C=C\\[C@H](C)OC(=O)C is a spiro-epoxide with potent cytotoxic activity against human tumour cells. It is isolated from Pseudomonas sp. no.2663. It has a role as an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, a member of pyrans, a secondary alcohol, a monocarboxylic acid amide and a spiro-epoxide.
The molecule O=C1O[C@H](C(=O)N([C@H]([C@H](O)CC(O[C@@H]([C@@H]1C)CCCCCCC)=O)CC2=CC=CC=C2)C)C(C)C O=C1O[C@H](C(=O)N([C@H]([C@H](O)CC(O[C@@H]([C@@H]1C)CCCCCCC)=O)CC2=CC=CC=C2)C)C(C)C is Hapalosin. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .
The molecule [C@]12(O[C@]3(C[C@]4([C@@]5(CC[C@]6(C[C@@H](O)CC[C@]6(C)[C@]5(CC[C@@]4(C)[C@]3([C@@H]1C)[H])[H])[H])[H])[H])[H])C(C[C@H](CN2)C)OC(=O)C [C@]12(O[C@]3(C[C@]4([C@@]5(CC[C@]6(C[C@@H](O)CC[C@]6(C)[C@]5(CC[C@@]4(C)[C@]3([C@@H]1C)[H])[H])[H])[H])[H])[H])C(C[C@H](CN2)C)OC(=O)C is an organic heterohexacyclic compound that is soladulcidine carrying an acetoxy substituent at position 23. It has the role of mouse metabolite . It has the role of rat metabolite .  It is also related to or classified as 3beta-hydroxy steroid  .  It is also related to or classified as acetate ester  . It is also related to or classified as azaspiro compound , oxaspiro compound , organic heterohexacyclic compound .
The molecule C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C1)C=C is a pimarane diterpenoid in which the hydrogen at position 3beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a pimarane diterpenoid and a secondary alcohol. It derives from a hydride of a 9beta-pimara-7,15-diene.
The molecule [C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(C=C4)=O)CC3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H])C [C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(C=C4)=O)CC3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H])C is 25-hydroxycholest-1,4-dien-3-one. It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as cholestanoid .
The molecule C1=CC(=C(C=C1[N+](=O)[O-])O)O is a member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. It has a role as a lipoxygenase inhibitor and a human xenobiotic metabolite. It is a C-nitro compound and a member of catechols. It is a conjugate acid of a 2-hydroxy-4-nitrophenolate.
The molecule CC(=O)N/C=C(/CC(=O)O)\\C(=O)O is a dicarboxylic acid that is succinic acid substituted by a acetamidomethylidene group at position 2. It is a dicarboxylic acid, a member of acetamides and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of a 2-(acetamidomethylidene)succinate(2-).
The molecule CC(C)=CC/C=C(\C)/CCO CC(C)=CC/C=C(\C)/CCO is an isogeraniol that has (E)-configuration. It has the role of plant metabolite . It is also related to or classified as isogeraniol  . It is also related to or classified as monoterpenoid .
The molecule C1=CC=C2C(=C1)C(=O)C=C(C2=O)C(=O)O is a dioxo monocarboxylic acid that is 1,4-naphthoquinone substituted at position 2 by a carboxy group. It is a dioxo monocarboxylic acid and a member of 1,4-naphthoquinones. It derives from a 1,4-naphthoquinone. It is a conjugate acid of a 1,4-naphthoquinone-2-carboxylate.
The molecule C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\\N)/C#N)\\C#N)/N is an aryl sulfide that is (2Z,3Z)-bis[amino(sulfanyl)methylidene]butanedinitrile in which the sulfanyl hydrogens are replaced by 2-aminophenyl groups. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It is an enamine, an aryl sulfide, a substituted aniline and a dinitrile.
The molecule CC1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N is an imidazolium ion formed via cyclo-dimerisation of L-lysine and methylglyoxal. It has a role as an epitope. It is an imidazolium ion, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is a conjugate base of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule C(\CC/C=C/C\C=C\CC\C=C\CC/C=C/CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C)=C/CC C(\CC/C=C/C\C=C\CC\C=C\CC/C=C/CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C)=C/CC is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E,19E)-docosahexaenoyl. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as O-acylcarnitine .
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O is a nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion. It is a conjugate acid of a CDP-ribitol(2-).
The molecule CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O is a labdane diterpenoid isolated from the Indian Coleus plant. It has a role as a plant metabolite, an anti-HIV agent, a protein kinase A agonist, an adenylate cyclase agonist, an antihypertensive agent and a platelet aggregation inhibitor. It is a labdane diterpenoid, an acetate ester, an organic heterotricyclic compound, a triol, a cyclic ketone and a tertiary alpha-hydroxy ketone.
The molecule CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O is a lysophosphatidylcholine 18:1 in which the acyl group specified as position 1 is (11Z)-octadecenoyl. It derives from a cis-vaccenic acid.
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=CC=C4)COC(=O)CC(O)=O O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=CC=C4)COC(=O)CC(O)=O is 5,6,7-Trihydroxyflavone 7-(6''-malonylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC1(C)OC(C)(CCC1O)C=C CC1(C)OC(C)(CCC1O)C=C is A member of the class of oxanes that is oxane substituted by methyl groups at positions 2,2 and 6, by a hydroxy group at position 3 and by an ethenyl group at position 6. It has the role of pheromone . It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as oxanes , olefinic compound .
The molecule CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[OH3+].[Co] is an alkylcob(III)alamin and a member of cob(III)alamins. It has a role as a human metabolite. It is a conjugate acid of a hydroxocobalamin.
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O is an amino tetrasaccharide comprised of a linear sequence of 4-O-sulfo-beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->3) and (1->4). It is also related to or classified as oligosaccharide sulfate , amino tetrasaccharide .
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O)O is a galactotriose that is D-galactpyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-Galp-(1->3)-D-Galp.
The molecule O(C(CC([O-])=O)C[N+](C)(C)C)C(CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O O(C(CC([O-])=O)C[N+](C)(C)C)C(CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E)-docosapentaenoyl. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as O-acylcarnitine .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)/C)/C)/C)C is a member of the class of tetralins obtained by formal epoxidation across the 2,3-double bond of menatetrenone. It has a role as a human metabolite and a rat metabolite. It is an epoxide, a member of tetralins, a diketone, an aromatic ketone and an olefinic compound. It derives from a menatetrenone.
The molecule CC(=O)CC(=O)C1=C(C=C2CC3=C(C(=CC=C3)O)C(=O)C2=C1O)CC(=O)O is a member of the class of anthraquinones that is 10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetic acid bearing two additional hydroxy substituents at positions 4 and 5. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is a member of anthracenes, an oxo monocarboxylic acid, a polyketide, a polyphenol, an aromatic ketone and a cyclic ketone. It derives from an anthrone. It is a conjugate acid of a 12-deoxynogalonate(1-).