jablonkagroup/chebi_20 huggingface dataset:
SMILES: COCC1=CC=C(C=C1)O
The molecule is a member of the class of phenols that is p-cresol in which one of the methyl hydrogens has been replaced by a methoxy group. It has a role as a plant metabolite.
SMILES: CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4)CN3C2=C1[O-])OC)COC(=O)N)[O-]
The molecule is a phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-demethylmitomycin A(1-).
SMILES: CCCCCCC(C)CC(C)CCC
The molecule is an alkane that is dodecane substituted by methyl groups at positions 4 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a dodecane.
SMILES: CCCCCC(CCCCCC(=O)O)O
The molecule is a hydroxy fatty acid comprising lauric acid carrying a single hydroxy substituent at position 7. It is a hydroxy fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 7-hydroxylaurate.
SMILES: CCCCC[C@@H]1CC[C@@H](CCCCC(=O)N([C@H](C(=O)O1)CC2=CC=C(C=C2)OCCO)C)C
The molecule is a macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a pentyl group at position 13 (the 3S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. It has a role as an antifungal agent and a Penicillium metabolite. It is a macrolide antibiotic, a lactam and an aromatic ether.
SMILES: CC(CC1=C(C=C(C=C1Cl)Cl)Cl)N(C(=O)C2=CN(N=C2C(F)F)C)OC
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of N-methoxy-1-(2,4,6-trichlorophenyl)propan-2-amine. It is a trichlorobenzene, a monocarboxylic acid amide, an aromatic amide, a member of pyrazoles and an organofluorine compound.
SMILES: CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC
The molecule is a sulfoxide that is omeprazole in which one of the methyl hydrogens at position 5 on the pyridine ring is substituted by a hydroxy group. It has a role as a drug metabolite. It is a member of benzimidazoles, a member of pyridines, a sulfoxide and an aromatic ether. It derives from an omeprazole.
SMILES: C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\CC(C)(C)O)\\C)\\C)/CCCC(C)(C)O
The molecule is a carotenol that is 3,4-didehydrolycopene carrying two hydroxy substituents at positions 1 and 1'. It has a role as a marine metabolite. It is a carotenol, a diol and a tertiary alcohol.
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)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)([O-])[O-])O)O
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of CoA-disulfide; major species at pH 7.3. It is a conjugate base of a CoA-disulfide.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O
The molecule is an alpha-D-galactoside that is 1D-chiro-inositol having an alpha-D-galactosyl residue attached at position 2 via a glycosidic linkage. It has a role as a plant metabolite. It is an alpha-D-galactoside and a monosaccharide derivative. It derives from a 1D-chiro-inositol.
SMILES: CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
SMILES: C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)OC)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
The molecule is the methyl ester of amphotericin B. It has a role as an antifungal agent, an antiinfective agent and a metabolite. It is a macrolide, a monosaccharide derivative and a methyl ester. It derives from an amphotericin B.
SMILES: CC1=C(C=C(C=N1)C(=O)O)O
The molecule is the 5-hydroxy-6-methyl derivative of nicotinic acid. It is a monohydroxypyridine and a member of methylpyridines. It derives from a nicotinic acid. It is a conjugate acid of a 5-hydroxy-6-methylpyridine-3-carboxylate.
SMILES: CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl
The molecule is a 1,3-thiazine that is 1,3-thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions. It has a role as an anxiolytic drug, a muscle relaxant and an antipsychotic agent. It is a 1,3-thiazine, a lactam, a sulfone and a member of monochlorobenzenes.
SMILES: CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O)/C)C
The molecule is a dihydroxyflavone that is chrysin substituted by a geranyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
SMILES: CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C(=O)[C@H]5[C@@H]2O5)C6=CC(=C(C=C6N3)OC)O)C(=O)OC
The molecule is an indole alkaloid that is jerantinine C substituted by an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a lactam, an epoxide, a member of phenols, a methyl ester and an organic heterohexacyclic compound. It derives from a jerantinine C.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC[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 a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxytriacontanoic acid [(R)-3-hydroxymelissic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a triacontanoic acid. It is a conjugate acid of a (R)-3-hydroxytriacontanoyl-CoA(4-).
SMILES: C1=C[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O
The molecule is a conduritol in which the hydroxy groups at positions 2, 3, and 4 are in a trans,trans,cis- relationship to that at position 1. It has a role as a metabolite.
SMILES: C(CCCCCCCCCC(=O)O)CCCCCCCCCO
The molecule is an omega-hydroxy-long-chain fatty acid that is icosanoic acid (arachidonic acid) in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 20-hydroxyicosanoate.
SMILES: CC(C)N(C1=CC=CC=C1)C(=O)C(=O)O
The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is an anilide and a monocarboxylic acid.
SMILES: 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)C)(C)C=O)O
The molecule is a monocarboxylic acid anion that is the conjugate base of gypsogenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a gypsogenin.
SMILES: C1=CC=C2C(=C1)C=CC=N2
The molecule is the simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring. It is a mancude organic heterobicyclic parent, a member of quinolines, an azaarene and an ortho-fused heteroarene.
SMILES: CCCCCC(C(C/C=C\\CCCCCCCC(=O)O)O)O
The molecule is a DiHOME obtained by formal dihydroxylation of the 12,13-double bond of octadeca-9,12-dienoic acid (the 9Z-geoisomer). It is a conjugate acid of a 12,13-DiHOME(1-).
SMILES: CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCCCCCC(=O)O)Cl
The molecule is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound and a phenylalanine derivative. It derives from an ochratoxin A.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)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)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O
The molecule is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, joined sequentially via beta(1->3), beta(1->3), and beta(1->4) linkages. beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc with beta-configuration at the anomeric centre of the reducing-end N-acetylglucosamine residue. It has a role as an epitope.
SMILES: CSCCCO
The molecule is an alkyl sulfide that is propan-1-ol substituted by a methylsulfanyl group at position 3. It is a volatile compound found in wines and produced during fermentation. It has a role as a Saccharomyces cerevisiae metabolite. It is an aliphatic sulfide and a methyl sulfide. It derives from a propan-1-ol.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)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
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA.
SMILES: CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)/C(=N/O)/N
The molecule is a member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage. It has a role as an anticoagulant, a prodrug, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a member of azetidines, an amidoxime, a secondary amino compound, an ethyl ester, a carboxamide, a tertiary carboxamide and a secondary carboxamide. It derives from a melagatran. It is a tautomer of a ximelagatran (hydroxylamine form).
SMILES: CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)CCC(=O)O)C)C=C)C)C=C)C
The molecule is a member of porphyrinogens. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a protoporphyrinogen(2-).
SMILES: C1=CC(=CC=C1/C=C/C(=C\\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O
The molecule is a C-glycosyl compound that is 3,4,5-trihydroxycyclohexa-2,5-dien-1-one which is substituted by beta-D-glucosyl groups at positions 2 and 4, and by a p-hydroxycinnamoyl group at position 6. It is the main bioactive compound of a traditional Chinese medicine obtained from safflower (Carthamus tinctorius). It has a role as an anti-inflammatory agent, an antioxidant, a platelet aggregation inhibitor, an antineoplastic agent, a radical scavenger, an EC 3.2.1.48 (sucrose alpha-glucosidase) inhibitor, a neuroprotective agent and a plant metabolite. It is a C-glycosyl compound, a member of phenols, an enone and an enol.
SMILES: CC(C)CCCCCCCCCCCC(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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyisoheptadecanoyl-CoA. It is a long-chain fatty acyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyisoheptadecanoyl-CoA.
SMILES: CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)(O)O)OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCCCC/C=C\\CCCCCC)O)OCCCCCCCCCC
The molecule is a lipid A derivative used for the treatment of severe sepsis. It is a conjugate acid of an eritoran(4-).
SMILES: C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)NC(=O)N1)N
The molecule is 5-O-Phosphono-D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminopyrimidine-2,4(1H,3H)-dione. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a ribitol phosphate, an alditol 5-phosphate and an aminouracil. It is a conjugate acid of a 5-amino-6-(5-phosphoribitylamino)uracil(2-).
SMILES: CS(=O)(=O)O.C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@@H]5C4=C3CCC5
The molecule is a methanesulfonate (mesylate) salt prepared from equimolar amounts of (S)-tetrindole and methanesulfonic acid. It contains a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole mesylate.
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@H]([C@@]5(C)CO)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
The molecule is a pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 1, 2, 3 and 23 and a carboxy group at position 28 (the 1beta,2alpha,3alpha stereoisomer). Isolated from Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis. It has a role as a metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid and a tetrol. It derives from a hydride of an ursane.
SMILES: CCCCCCCC/C=C\\C/C=C\\CCCCCCC(=O)[O-]
The molecule is an icosadienoate obtained by deprotonation of the carboxy group of (8Z,11Z)-icosadienoic acid; major species at pH 7.3. It is a conjugate base of an (8Z,11Z)-icosadienoic acid.
SMILES: C1=CC=C2C(=C1)C(=CC(=O)N2)O
The molecule is a heteroaryl hydroxy compound that is 2-quinolone substituted at position 4 by a hydroxy group. It is a quinolone and a heteroaryl hydroxy compound.
SMILES: CCCCCCC[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 (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxydecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxydecanoyl-CoA(4-) and a (S)-3-hydroxyacyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxydecanoyl-CoA.
SMILES: CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@](C)(C/C=C/C(C)(C)OO)O)C
The molecule is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol and a hydroperoxide.
SMILES: CCC1=CN(CC=C1)CCC2=C(NC3=CC=CC=C32)C(=C)C(=O)OC
The molecule is a member of the class of indoles that is methyl 2-(1H-indol-2-yl)prop-2-enoate in which the indole moiety has been substituted at position 3 by a 2-(5-ethylpyridin-1(2H)-yl)ethyl group. An intermediate in the biosynthesis of aspidosperma and iboga alkaloids. It is a terpenoid indole alkaloid, a methyl ester, a dihydropyridine, a member of indoles, an alkaloid ester and an enamine. It is a conjugate base of a dehydrosecodine(1+).
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCCC(CO)O)COP(=O)(O)O)O
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dUMP.
SMILES: C1=CC=C(C=C1)CC2=NC(=CN=C2NC3(C(=O)OO3)CC4=CC=C(C=C4)O)C5=CC=C(C=C5)O
The molecule is a member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Oplophorus luciferin. It has a role as a member of oxidized luciferins. It is an aromatic amine, an organic peroxide, a polyphenol, an oxacycle, a member of pyrazines and a secondary amino compound. It derives from an Oplophorus luciferin.
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]2O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](OC5O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O
The molecule is a mannopentaose comprising alpha-D-mannopyranose, beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose resideus joined in sequence by (1->2) glycosidic linkages. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-Manp.
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
The molecule is a bile acid anion that is the conjugate base of 7-oxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-oxolithocholic acid.
SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N
The molecule is an aminoacridine that is acridine in which the hydrogen at position 9 is replaced by an amino group. A fluorescent dyd and topical antiseptic agent, it is used (usually as the hydrochloride salt) in eye drops for the treatment of superficial eye infections. It has a role as an antiinfective agent, an antiseptic drug, a fluorescent dye, a MALDI matrix material, an acid-base indicator and a mutagen. It is a member of aminoacridines and a primary amino compound. It is a conjugate base of a 9-aminoacridine(1+).
SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1(C5=C([C@@H](C4)OC)C(=O)O[C@H]5O)C)C)(C)C)C
The molecule is a scalarane sesterterpenoid isolated from the sponge, Hyattella species. It has a role as a metabolite. It is a scalarane sesterterpenoid, a gamma-lactone, an acetate ester and an organic heteropentacyclic compound.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
The molecule is a phosphatidylcholine 36:5 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
SMILES: CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C
The molecule is an organophosphate oxoanion that is the conjugate base of archaeal dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It derives from an archaeal dolichol.
SMILES: CCC(C)CC(C)C(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)C(C(C)O)O)C
The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide, a glycol and a secondary alcohol.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O)O
The molecule is a branched amino tetrasaccharide in which three N-acetyl-beta-D-glucosamine residues are linked (1->3), (1->4) and (1->6) to an N-acetyl-D-glucosamine residue with unspecified configuration at its anomeric centre. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-]
The molecule is a L-histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a mercapto group. A naturally occurring metabolite of histidine synthesized by bacteria and fungi with antioxidant properties. It is found ubiquitously in plants and animals and is present in many human foodstuffs. It has a role as an antioxidant, a fungal metabolite, a plant metabolite, a xenobiotic metabolite and a chelator. It is an amino-acid betaine, a L-histidine derivative and a sulfur-containing amino acid. It is a conjugate base of an ergothioneine(1+). It is a tautomer of an ergothioneine thione form.
SMILES: C(C(=O)C(=O)O)S(=O)O
The molecule is a pyruvic acid compound having a 3-sulfinyl substituent. It has a role as a human metabolite and a mouse metabolite. It is a sulfur-containing carboxylic acid, an organosulfinic acid and a 2-oxo monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfinatopyruvate(2-).
SMILES: C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
The molecule is the furanose form of gulonolactone having L-configuration. It has a role as a human metabolite and a mouse metabolite. It derives from a L-gulonic acid.
SMILES: CC(CC1=CN=CN1)N
The molecule is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position. It has a role as a H3-receptor agonist and an animal metabolite. It is an aralkylamino compound and a member of imidazoles. It derives from a histamine.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
The molecule is a steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 4-hydroxy steroid. It derives from a 4-hydroxy-17beta-estradiol. It is a conjugate acid of a 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
SMILES: C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)C=C
The molecule is a hapalindole that is hapalindole H in which the octahydronaphthalene ring junction carbons both have S configuration instead of R. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)O)C
The molecule is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 4-position. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid acid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
SMILES: CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C
The molecule is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted on the nitrogen (position 3) by a 4-chloro-5-(cyclopentyloxy)-2-fluorophenyl group, and at position 5 by an isopropylidene group. A protoporphyrinogen oxidase inhibitor, it is used as a pre- and post-emergence herbicide to control weeds in rice. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical and a herbicide. It is an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes and an oxazolidinone.
SMILES: C1[C@H]([C@@H]([C@H](C1=O)C/C=C\\CCCC(=O)[O-])/C=C/[C@H](CCCCCO)O)O
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E2(1-). It is a conjugate base of a 20-hydroxyprostaglandin E2.