jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F
The molecule is an acetate salt obtained by combining flecainide with one molar equivalent of acetic acid. An antiarrhythmic agent used to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has a role as an anti-arrhythmia drug. It contains a flecainide(1+).
SMILES: CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C
The molecule is a carbamate ester that is the ethyl ester of [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethynyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamic acid. A protease-activated receptor-1 antagonist used (as its sulfate salt) for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has a role as a protease-activated receptor-1 antagonist, a platelet aggregation inhibitor and a cardiovascular drug. It is a member of pyridines, a carbamate ester, an organofluorine compound, a naphthofuran and a lactone. It is a conjugate base of a vorapaxar(1+).
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@H](CO1)[NH3+])O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is zwitterionic form of 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a tautomer of a 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate.
SMILES: C(C[C@@H](C(=O)O)N)[C@H](CN)OP(=O)(O)O
The molecule is the 5-phosphonooxy derivative of L-lysine having erythro-stereochemistry. It is an O-phosphoamino acid, a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It is a conjugate acid of an erythro-5-phosphonatoooxy-L-lysinium(1-).
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is a bile acid that is 5beta-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a trihydroxy-5beta-cholanic acid. It is a conjugate acid of a cholate.
SMILES: C[C@H](CCCC(C)C(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C
The molecule is an acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA.
SMILES: C([C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O
The molecule is an L-allose in open-chain form. It is a L-allose and an aldehydo-allose. It is an enantiomer of an aldehydo-D-allose.
SMILES: C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl
The molecule is the dianion resulting from the removal of two protons from clondronic acid. It is a conjugate base of a clodronic acid.
SMILES: C[C@H](CCCC(C)C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O
The molecule is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional hydroxy group at the 15beta-position. It is a 3beta-hydroxy steroid and a 15beta-hydroxy steroid.
SMILES: C1C2=CC=CC=C2C(=O)C3=CC=CC=C31
The molecule is a member of the class of anthracenes that is 9,10-dihydroanthracene carrying an oxo group at C-9. It has a role as a radical scavenger. It is a tautomer of a 9-anthrol.
SMILES: 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)CCCO)O
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 4-hydroxybutyryl-CoA; major species at pH 7.3. It is a conjugate base of a 4-hydroxybutyryl-CoA.
SMILES: CC[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O
The molecule is an aminoglycoside antibiotic that is (1S,3S)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage. It is an aminoglycoside antibiotic, an anthracycline, a deoxy hexoside, a monosaccharide derivative and a member of p-quinones. It is a conjugate acid of a 13-deoxydaunorubicin(1+). It derives from a hydride of a tetracene.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (6Z,9Z,12Z)-octadecatrienoyl (gamma-linolenoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a gamma-linolenic acid.
SMILES: C(C(=O)COP(=O)(O)O)O
The molecule is a member of the class of glycerone phosphates that consists of glycerone bearing a single phospho substituent. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alpha-hydroxy ketone and a member of glycerone phosphates. It derives from a dihydroxyacetone. It is a conjugate acid of a glycerone phosphate(2-).
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC
The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of henicosanoic acid with methanol. It has a role as a plant metabolite. It derives from a henicosanoic acid.
SMILES: C1CCC(CC1)(C2=CC=CS2)N3CCCCC3
The molecule is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and thiophen-2-yl groups attached at position 1. A dissociative anaesthetic drug with halluccinogenic and stimulant effects. Its effects are similar to those of phencyclidine (PCP, an analogue with the thienyl group replaced by phenyl), but it is rather more potent. It has a role as a central nervous system stimulant, a neuroprotective agent, a hallucinogen and a NMDA receptor antagonist. It is a member of piperidines, a tertiary amino compound and a member of thiophenes.
SMILES: C1CC[C@H]([C@@H](C1)O)O
The molecule is a cyclohexane-1,2-diol with trans-configuration. It is a metabolite of cyclohexene oxide and other such compounds. It has a role as a human xenobiotic metabolite.
SMILES: CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-].[Na+]
The molecule is an organic sodium salt that is the sodium salt of cefmetazole. It has a role as an antimicrobial agent. It contains a cefmetazole(1-).
SMILES: CCOC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CC=C
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (6Z,9Z,12Z,15Z)-hexadecatetraenoic acid with the hydroxy group of ethanol.
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O
The molecule is an anthocyanin cation consisting of cyanidin having a 6-O-acetyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is an anthocyanin cation, a beta-D-glucoside, a monosaccharide derivative and an acetate ester. It derives from a cyanidin cation.
SMILES: C[C@@](CCOP(=O)([O-])[O-])(CC(=O)[O-])O
The molecule is trianion of (R)-5-phosphomevalonic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-5-phosphomevalonic acid.
SMILES: C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])NC(=O)C)[O-])[O-])/CCO
The molecule is a hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen. It has a role as a siderophore. It is a conjugate base of a desferricoprogen.
SMILES: C1=CC(=CC(=C1)OS(=O)(=O)O)O
The molecule is an aryl sulfate that is resorcinol with one of the two hydroxy groups substituted by a sulfo group. It is an aryl sulfate and a member of phenols. It derives from a resorcinol.
SMILES: C[N+](C)(C)CCCl
The molecule is a quaternary ammonium ion that is choline in which the hydroxy group has been replaced by a chlorine. Its salts (particularly the chloride salt, known as chlormequat chloride) are used as plant growth retardants. It has a role as a plant growth retardant.
SMILES: CCCCCCCCC1=CC=C(C=C1)O
The molecule is a member of the class of phenols that is phenol which is substituted at the para- position by an octyl group. It has a role as a surfactant, a xenoestrogen and a metabolite.
SMILES: C1=C(C=C(C(=C1O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O
The molecule is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 3'. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from an alpha-D-glucose.
SMILES: C1CN(CC[NH+]1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl
The molecule is an organic cation that is the conjugate acid of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol, arising from selective protonation of one of the piperazine nitrogens. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol.
SMILES: 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(CCC(=O)O)O)O
The molecule is an acyl-CoA that results from formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-hydroxyadipic acid. It is a conjugate acid of a 3-hydroxyadipyl-CoA(5-).
SMILES: C/C=C(\\C)/C(=O)O[C@H]1CC(=C)C2=C([C@@H](CC2=O)C)[C@@H]3[C@@H]1C(=C)C(=O)O3
The molecule is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a guaiane sesquiterpenoid, an organic heterotricyclic compound, a gamma-lactone, an enoate ester and an enone. It derives from a tiglic acid.
SMILES: OP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-]
The molecule is a trivalent inorganic anion obtained by removal of three protons from triphosphoric acid. It is a conjugate base of a triphosphate(2-). It is a conjugate acid of a triphosphate(4-).
SMILES: C([C@@H](C(=O)O)N)N
The molecule is a 3-aminoalanine that has S configuration. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid and a 3-aminoalanine. It is a conjugate base of a 3-ammonio-L-alanine(1+) and a 3-ammonio-L-alanine. It is a conjugate acid of a 3-amino-L-alaninate. It is an enantiomer of a 3-amino-D-alanine. It is a tautomer of a 3-amino-L-alanine zwitterion.
SMILES: CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)OC(=O)C
The molecule is a quassinoid that is the 3,15-di-O-acetyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite and an antimalarial. It is a delta-lactone, an acetate ester, a cyclic ether, an enol, an enone, a methyl ester, a quassinoid, an organic heteropentacyclic compound and a diol. It derives from a bruceolide.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=CC(=O)NC7=O)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=NC1=C9N=C(NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)CO)O)O
The molecule is an RNA fragment comprised of five guanosine, eight adenosine, seven uridine and five cytidine residues connected by 3'->5' phosphodiester linkages in the sequence C-U-G-C-G-A-U-U-U-U-A-A-A-G-A-C-C-U-A-G-A-G-U-A-C.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O
The molecule is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone and a disaccharide derivative. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 5-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-).
SMILES: CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO
The molecule is a HPETE that consists of (5Z,8Z,11Z,13E)-icosatetraenoic acid in which the hydroperoxy group is located at position 15. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 15-HPETE(1-).
SMILES: CCCCC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)O)O
The molecule is an HETE having a 8-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It has a role as a mouse metabolite. It is a conjugate acid of an 8-HETE(1-).
SMILES: C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)[O-])O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of trans-5-O-caffeoyl-D-quinic acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a trans-5-O-caffeoyl-D-quinic acid.
SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
The molecule is an inositol having myo- configuration. It has a role as a member of compatible osmolytes, a nutrient, an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(NN(C3=O)C4=C(C=C(C=C4)Cl)S(=O)(=O)[O-])C.[Na+]
The molecule is an organic sodium salt that is the monosodium salt of 5-chloro-2-[5-hydroxy-3-methyl-4-({4-[(4-methylbenzene-1-sulfonyl)oxy]phenyl}diazenyl)-1H-pyrazol-1-yl]benzene-1-sulfonic acid. It has a role as a histological dye. It contains a Milling yellow 3G(1-).
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCC
The molecule is a phosphatidyl-L-serine in which the phosphatidyl acyl groups are both myristoyl. It is a phosphatidyl-L-serine and a tetradecanoate ester.
SMILES: CCC(C)CCCCC(C)CCCC(C)CCCC(C)C
The molecule is a long-chain alkane that is heptadecane substituted by methyl groups at positions 2, 6, 10 and 15. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a heptadecane.
SMILES: CCCCCCCCCCCCCCCC=O
The molecule is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
SMILES: CC(C)CC1C(=C(C(=O)N1)C(=O)C)O
The molecule is a pyrroline cyclic ketone that is an isomer of tenuazonic acid, a mycotoxin produced by various plant pathogenic fungi. It is a pyrroline and a cyclic ketone.
SMILES: C1=CC=C(C(=C1)C(=O)CC(=O)[O-])N
The molecule is a 3-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-aminobenzoylacetic acid; major species at pH 7.3. It is a conjugate base of a 2-aminobenzoylacetic acid.
SMILES: C1=CC(=C(C=C1O)C(=O)CCN)NC=O
The molecule is a hydroxykynurenamine that is 5-hydroxykynurenamine with the hydrogen on the aryl amine replaced by a formyl group. It has a role as a metabolite and a mouse metabolite. It derives from a 5-hydroxykynurenamine.
SMILES: CCCCC/C=C\\C/C=C\\[C@@H](CCCCCCC(=O)O)OO
The molecule is the 8(R)-isomer of HPODE. It is a HPODE and an octadecanoid. It derives from a linoleic acid. It is a conjugate acid of an 8(R)-HPODE(1-).
SMILES: CC(C)COC(=O)C1=CC=CC=C1
The molecule is a benzoate ester obtained by the formal condensation of benzoic acid with isobutanol. It has a role as a metabolite. It derives from a benzoic acid and an isobutanol.
SMILES: C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5
The molecule is a hydrazone resulting from the formal condensation of both of the aldehyde groups of anthracene-9,10-dicarbaldehyde with 2-hydrazinyl-4,5-dihydro-1H-imidazole. It has a role as an antineoplastic agent. It is a hydrazone, a member of imidazolidines and a member of anthracenes.
SMILES: CCCCCCCCCCCC(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(=O)CC(CCCCCCCCCCC)O)O
The molecule is an UDP-amino sugar. It has a role as an Escherichia coli metabolite. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-).
SMILES: CC1=CC(=CC(=C1OC)O)C[C@@H](C(=O)[O-])[NH3+]
The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-O-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-hydroxy-O,5-dimethyl-L-tyrosine.
SMILES: CN1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2
The molecule is an N-alkylpyrrolidine that is cotinine substituted at position C-3 by a hydroxy group (the 3R,5S-diastereomer). It is a N-alkylpyrrolidine, a member of pyridines, a pyrrolidine alkaloid and a member of pyrrolidin-2-ones. It derives from a (-)-cotinine.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA(4-).
SMILES: CC(C)NC1=C2C(=NC(=N1)N)N(C=N2)[C@@H]3C[C@@H](C=C3)CO
The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. Unlike several other synthesised abacavir analogues, it is completely deficient in T-cell reactivity with abacavir-responsive clones. It derives from an abacavir.
SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)C)CC5=CC=CC=C5)C)CC(C)C
The molecule is a homodectic cyclic peptide made up from N-methylglycyl, L-phenylalanyl, N-methyl-L-tyrosyl, L-isoleucyl, L-leucyl, N-methyl-D-phenylalanyl and L-prolyl residues linked in sequence. It is an antimalarial drug isolated from the insect pathogenic fungus Cordyceps. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of phenols and a macrocycle.
SMILES: COC1=CC(=CC(=C1OC)OC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
The molecule is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose attached to a 3,4,5-trimethoxybenzyl and a galloyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is an O-acyl carbohydrate, a disaccharide derivative, a gallate ester and a member of methoxybenzenes.
SMILES: CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1[NH3+])OP(=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)O
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine.
SMILES: C1=CC=C(C(=C1)O)OC2=CC=CC(=C2O)O
The molecule is diphenyl ether in which the hydrogens at the 2, 3, and 2' positions are substituted by hydroxy groups. It has a role as a mouse metabolite. It is an aromatic ether, a member of catechols and a member of phenols. It is a conjugate acid of a 2,2',3-trihydroxydiphenyl ether(2-).
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphocholine.
SMILES: CC(C1CC(=O)OC1)O
The molecule is a butan-4-olide that is gamma-butanolactone substituted by a 1-hydroxyethyl group at position 4. It has a role as a metabolite. It is a butan-4-olide and a secondary alcohol.
SMILES: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
The molecule is a colchicine and an alkaloid. It has a role as a mutagen. It is an enantiomer of a (R)-colchicine.
SMILES: C1=C(C=C(C(=C1Br)O)Br)C(=O)N
The molecule is a member of the class of benzamides carrying two bromo substituents at positions 3 and 5 as well as a hydroxy substituent at position 4. It has a role as a xenobiotic metabolite. It is a member of benzamides, a dibromobenzene and a member of phenols.
SMILES: CC(C1=CN=C(C=C1)C(F)(F)F)S(=NC#N)(=O)C
The molecule is a member of the class of pyridines that is 5-ethyl-2-trifluoromethylpyridine in which the ethyl group is substituted at position 1 by an N-cyano-S-methylsulfonimidoyl group. The insecticide sulfoxalor is a mixture of the four possible stereoisomers arising from the two tetrahedral stereocentres. It is a member of pyridines, a sulfoximide, a nitrile and an organofluorine compound.
SMILES: CC(C(=O)O)NC1=NC2=C(C(=O)N1)NC=N2
The molecule is an alanine derivative consisting of alanine having a 6-oxo-6,9-dihydro-1H-purin-2-yl group attached to the amino function. It derives from a guanine.