anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCC is a 1,2-di-octadecenoylsn-glycero-3-phosphocholine in which the acyl group specified at positions 1 and 2 is 11Z)-octadecenoyl. It derives from a cis-vaccenic acid.
The molecule C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4O)C)O is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 11beta-position. It has a role as a bacterial xenobiotic metabolite, a human xenobiotic metabolite and a marine metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, an androstanoid, a C19-steroid and an 11beta-hydroxy steroid. It derives from a testosterone.
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC is 1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCC[C@@H](C(=O)[O-])[NH3+] is an L-alpha-amino acid zwitterion obtained from L-2-aminopentanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a L-2-aminopentanoic acid.
The molecule CC/C=C\\C/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O is a prostaglandin J derivative comprising prostaglandin J3 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin J3(1-).
The molecule CSC[C@H](NC(C)=O)C(O)=O CSC[C@H](NC(C)=O)C(O)=O is the S-methyl derivative of N-acetyl-L-cysteine. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is a conjugate acid of N-acetyl-S-methyl-L-cysteine(1-) . It is also related to or classified as S-substituted N-acetyl-L-cysteine  . It is also related to or classified as methyl sulfide  .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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 [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO is the open-chain aldehyhde form of L-arabinose. It is also related to or classified as L-arabinose  . It is also related to or classified as aldehydo-arabinose  .
The molecule C(/C=C\\C(=O)C(=O)[O-])C(=O)[O-] is 2-Oxohex-3-enedioate in which the C=C double bond has Z configuration; principal microspecies at pH 7.3. It is a conjugate base of a (3Z)-2-oxohex-3-enedioic acid.
The molecule CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alkeny and acyl group specified at positions 1 and 2 are (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid.
The molecule CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl is an organic thiophosphate that is the 2,4-dichlorophenyl ester of O-ethyl S-propyl dithiophosphoric acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an agrochemical and an insecticide. It is an organic thiophosphate, a dichlorobenzene and an organosulfur compound. It derives from a 2,4-dichlorophenol.
The molecule C1=CC(=C(C=C1CC(=O)[O-])[N+](=O)[O-])[O-] is the dianion obtained by deprotonation of the phenol and carboxy functions of (4-hydroxy-3-nitrophenyl)acetic acid. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a (4-hydroxy-3-nitrophenyl)acetate.
The molecule CSC[C@H](NC(C)=O)C([O-])=O CSC[C@H](NC(C)=O)C([O-])=O is an S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-methyl-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as S-substituted N-acetyl-L-cysteinate  .
The molecule CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It has a role as an Escherichia coli metabolite. It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-).
The molecule OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O is the L-enantiomer of glucopyranose. It is also related to or classified as L-glucose  . It is also related to or classified as glucopyranose  .
The molecule C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)[O-])[Hg])Br)C(=O)[O-].O is a benzoate anion resulting from deprotonation from the phenol and the carboxy groups of 2,7-dibromo-4-hydroxymercurifluorescein. It is a member of benzoates and a phenolate anion. It is a conjugate base of a 2,7-dibromo-4-hydroxymercurifluorescein.
The molecule C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O is a 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1S,1'S,2R,2'S)-configuration. It is a conjugate base of a (R,S,S,S)-nebivolol(1+). It is an enantiomer of a (S,R,R,R)-nebivolol.
The molecule CC(C)C[C@@H]1C2=C(C(=C(C(=C2O[C@@H]3[C@@]1(CC[C@@]4([C@H]3[C@@H](CCC4=C)C(C)(C)O)O)C)C=O)O)C=O)O is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, a tertiary alcohol, a cyclic ether, a member of benzaldehydes and a member of resorcinols.
The molecule CCCC(=O)C(O)=O CCCC(=O)C(O)=O is an oxopentanoic acid carrying an oxo group at position 2. It has the role of human metabolite . It is a conjugate acid of 2-oxopentanoate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as oxopentanoic acid .
The molecule COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4 COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4 is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)[O-] is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of O-formylcefamandole. It is a conjugate base of an O-formylcefamandole.
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[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](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[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](O)[C@H](O)[C@@H]1O is A branched amino octasaccharide comprised of a backbone of N-acetyl-beta-D-galactosaminyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue, while to the D-GlcNAc residue at the reducing end is also linked (1->3) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino octasaccharide .
The molecule CC/C=C\\C[C@@H](C(/C=C/C=C/C=C\\C/C=C\\CCCCCC(=O)[O-])O)O is a docosanoid anion that is the conjugate base of 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid.
The molecule CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4 CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4 is (6S,7R,8R)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-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 CCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C is an O-acylcarnitine in which the acyl group is specified as pentadecanoyl. It has a role as a rat metabolite. It derives from a pentadecanoic acid.
The molecule CC1=C(NC(=C1CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)CC3=C(C(=C(N3)/C=C/4\\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)/C=C/6\\C(=C(C(=O)N6)C=C)C is a (glucosyluronic acid)bilirubin. It has a role as a mouse metabolite. It is a conjugate acid of a bis(beta-glucosyluronate)bilirubin.
The molecule C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-] is the organophosphate oxoanion formed by loss of 2 protons from each of the phosphate groups of 1D-myo-inositol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a myo-inositol hexakisphosphate.
The molecule [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(O)=O)[C@]1(O)C(=O)CO [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(O)=O)[C@]1(O)C(=O)CO is prednisolone-16alpha-carboxylic acid. It is also related to or classified as prednisolone-16-carboxylic acid  . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .
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(=C(C=C4)O)OC)O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoic acid (vanilloylacetic acid). It is a potential intermediate in vanillate synthesis. It derives from a vanilloylacetic acid.
The molecule C[NH+](C)C[C@@H]1CCCC[C@]1(C2=CC(=CC=C2)OC)O is an organic cation obtained by protonation of the tertiary amino group of (S,S)-tramadol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-tramadol. It is an enantiomer of a (R,R)-tramadol(1+).
The molecule CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)[O-])C(=O)N[C@@H](CCCN(C(=O)C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=N)N(C2=O)C)O)O)O)C(=O)O)N)[O-] is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin epsilon. It is a conjugate base of a desferrialbomycin epsilon.
The molecule OC(=O)C\C=C\C(O)=O OC(=O)C\C=C\C(O)=O is the (E)-isomer of glutaconic acid. It is a conjugate acid of (E)-glutaconate(1-) . It is also related to or classified as glutaconic acid  .
The molecule NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O is N(1)-(5-phospho-D-ribosyl)glycinamide. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of N(1)-(5-phospho-D-ribosyl)glycinamide(1-) . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ribose monophosphate .
The molecule CC(=CCC1=C2C(=CC=C1)C(=CN2)C[C@@H](C(=O)[O-])[NH3+])C is an amino acid zwitterion obtained by transfer of a proton from the carboxy group to the primary amino group of 7-(3-methylbut-2-enyl)-L-tryptophan. Major species at pH 7.3. It is a tautomer of a 7-(3-methylbut-2-enyl)-L-tryptophan.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)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)NC(=O)C)O)O is an amino trisaccharide consisting of alpha-L-rhamnose at the reducing end having an alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 2-position. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O is an icosanoid anion that is the conjugate base of 15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,13E)-15-HETE.
The molecule CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F is (8R,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C(CC(=O)O)[C@@H](C(=O)O)N is an optically active form of glutamic acid having L-configuration. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamic acid and a L-alpha-amino acid. It is a conjugate acid of a L-glutamate(1-). It is an enantiomer of a D-glutamic acid.
The molecule C1CC(=CN([C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N is a quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADPHX; major species at pH 7.3. It is a conjugate base of a (R)-NADPHX.
The molecule CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1 is tetraanion of 4-chlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .
The molecule CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34 is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a female contraceptive drug.
The molecule C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C is LSM-37796. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)O is a triterpenoid saponin that is the disaccharide derivative of hederagenin. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a disaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, a diol and a beta-D-glucoside. It derives from a hederagenin.
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O is a 2',3'-cyclic pyrimidine nucleotide in which cytidine is the parent nucleoside. It has a role as an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a conjugate acid of a 2',3'-cyclic CMP(1-).
The molecule C[C@@H]1C(=CCC[C@]1(C)CC/C(=C/CC2=C(C(=CC(=O)C2=O)NCCC(C)C)O)/C)C is a sesquiterpenoid that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 2-methyl-4-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]but-1-en-1-yl group and one of the hydrogens attached to the nitrogen is replaced by a 3-methylbutyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and exhibits moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a member of monohydroxy-1,4-benzoquinones, a sesquiterpenoid and a secondary amino compound.
The molecule CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C([O-])=O CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C([O-])=O is A dipeptide zwitterion resulting from the transfer of a proton from the carboxy to the amino group of Ala-Val; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .
The molecule C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4 is a member of the class of bipyridines that is 2,3'-bipyridin-6'-one substituted at positions 1' and 5' by phenyl and 2-cyanophenyl groups respectively. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an AMPA receptor antagonist and an anticonvulsant. It is a pyridone, a nitrile and a member of bipyridines. It derives from a benzonitrile.
The molecule CCCCCCCCCC/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 monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3E)-tetradecenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E)-tetradecenoyl-CoA.
The molecule C[N+](C)(C)C1=CC=C(C=C1)[N+]#N is an aromatic diazonium ion consiting of a benzene core with diazonium and trimethylammonium groups para to one another. It is an aromatic diazonium ion and a quaternary ammonium ion.
The molecule N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O is trypanothione. Its functional parent is spermidine . It is also related to or classified as glutathione derivative .
The molecule OC(=O)c1ccc(Cl)cc1 OC(=O)c1ccc(Cl)cc1 is A monochlorobenzoic acid carrying a chloro substituent at position 4. It has the role of bacterial xenobiotic metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 4-chlorobenzoate . It is also related to or classified as monochlorobenzoic acid .
The molecule CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)NC(=O)C)I.[Na+] is the sodium salt of a benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, often as a mixture with the meglumine salt, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium. It is an organoiodine compound and an organic sodium salt. It contains an amidotrizoic acid anion.
The molecule CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C is a member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3. It has a role as a sterol methyltransferase inhibitor, an anticholesteremic drug, an antioxidant, a plant metabolite and a mouse metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.
The molecule C(C[C@@H]([C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])O)(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O C(C[C@@H]([C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])O)(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O is 3-oxo-chol-4-ene-(22S)-hydroxy-24-oyl-CoA(4-). Its functional parent is (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule CC1=[NH+]C=C(C(=C1O)C=O)CO is a pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal. It is a conjugate acid of a pyridoxal.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C2C=C(C=CC2=C1)OP(=O)(O)O is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 2-naphthol. It is a substrate for phosphatase. It has a role as a chromogenic compound. It derives from a 2-naphthol.
The molecule CC1=C2C(=C(C3=C1O[C@@H](C[C@H]3O)C4=CC=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O2)CO)O)O is an organic heterotetracyclic compound that is (2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-ol substituted at position 7 by a beta-D-glucosyl group. A natural product found in Abacopteris penangiana. It has a role as a metabolite. It is an organic heterotetracyclic compound, a polycyclic ether, a glycoside and a monosaccharide derivative. It derives from a (2S)-flavan-4-ol and a beta-D-glucose.
The molecule CCS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO CCS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO is cyclohexyl-[(2R,3R)-1-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCn1c2nc[nH]c2c(=O)[nH]c1=O CCCn1c2nc[nH]c2c(=O)[nH]c1=O is xanthine bearing a propyl substituent at position 3. A bronchodilator, it is used for the symptomatic treatment of asthma and chronic obstructive pulmonary disease, and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy. It has the role of non-steroidal anti-inflammatory drug . It has the role of bronchodilator agent . It has the role of anti-arrhythmia drug . It has the role of anti-asthmatic drug . It is also related to or classified as oxopurine .