jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@@H](CC(=O)NC(=O)C1=COC(=CC1=O)CC2=CC=CC=C2)C(=O)O
The molecule is a pyranone that is (2S)-2-methyl-4-oxo-4-{[(4-oxo-4H-pyran-3-yl)carbonyl]amino}butanoic acid substituted by a benzyl group at position 6. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyranones.
SMILES: C(CC(=O)CC(=O)O)CC(=O)O
The molecule is an oxo dicarboxylic acid consisting of pimelic acid having a single oxo group at the 3-position. It derives from a pimelic acid.
SMILES: C1=C(NC(=O)C(=C1[O-])/C=C/C(=O)C(=O)O)C(=O)O
The molecule is an oxo carboxylic acid anion that is the conjugate base of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid. It is a conjugate base of a 5-(3'-carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinic acid.
SMILES: [C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
The molecule is a myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 3-, 4- and 5-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-).
SMILES: CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C
The molecule is a member of the class of barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a pentan-2-yl and prop-2-en-1-yl group at position 5. It has a role as a sedative. It is a member of barbiturates and an organosulfur compound.
SMILES: C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O
The molecule is a hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group. Related to warfarin, it has been used as an anticoagulant. It has a role as a vitamin K antagonist, an anticoagulant, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor and a Hsp90 inhibitor.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine, a Cer(d42:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.
SMILES: C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O
The molecule is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 4,5-dimethoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antifungal, antimalarial, antineoplastic and molluscicidal activites. It has a role as an antimalarial, an antifungal agent, a molluscicide and a metabolite. It is an isoquinoline alkaloid, a member of methylnaphthalenes, a methoxynaphthalene, a member of isoquinolines and a biaryl.
SMILES: [1H+]
The molecule is nuclear particle of charge number +1, spin 1/2 and rest mass of 1.007276470(12) u. It is a hydron and a nucleon.
SMILES: C1CN[C@H](C[NH2+]1)C(=O)N
The molecule is conjugate acid of (R)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of a (R)-piperazine-2-carboxamide.
SMILES: CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].O.[Ca+2].[Ca+2]
The molecule is a hydrate that is the hemihydrate form of bumadizone calcium. Used for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone calcium.
SMILES: COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO
The molecule is a lignan that is tetralin substituted by a 4-hydroxy-3,5-dimethoxy group at position 4, hydroxymethyl groups at positions 2 and 3, methoxy groups at positions 5 and 7 and a hydroxy group at position 6. Isolated from Machilus robusta and Sinocalamus affinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxybenzene, a lignan, a primary alcohol, a polyphenol and a member of tetralins.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)O)O)N
The molecule is an oligonucleotide comprised of three adenosine residues linked 2'->5' and with a triphosphate group at the 5' terminus. It has a role as a protein synthesis inhibitor.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
The molecule is an oligosaccharide sulfate that is N-acetyllactosamine in which the hydroxy group at position 6 of the N-acetylglucosamine ring has been converted into its hydrogen sulfate derivative. It is a member of acetamides, an amino disaccharide and an oligosaccharide sulfate. It derives from a N-acetyllactosamine.
SMILES: CC(=CCC1=CC2=C(C=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O)C
The molecule is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 6. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, an epidermal growth factor receptor antagonist and a HIV protease inhibitor. It is a bisindole alkaloid and a member of dihydroxy-1,4-benzoquinones.
SMILES: CCCCCC/C=C/C=C\\CCCCCCCC(=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 an octadecadienoyl-CoA(4-) in which the double bonds are located at positions 9 and 11 of the acyl group and have Z and E geometry, respectively. It is an (11E)-Delta(11)-fatty acyl-CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (9Z,11E)-octadecadienoyl-CoA.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C
The molecule is a steroid sulfate that is 21-hydroxypregnenolone in which both hydroxy hydrogens have been replaced by sulfo groups. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 20-oxo steroid. It derives from a 21-hydroxypregnenolone. It is a conjugate acid of a 21-hydroxypregnenolone disulfate anion and a 21-hydroxypregnenolone disulfate(2-).
SMILES: CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)C#N
The molecule is a carboxamide that is chlorantraniliprole in which the chlorine atom attached to the phenyl ring has been replaced by a cyano group. A ryanodine receptor agonist, it is used as insecticide for the control of whitefly, thrips, aphids, fruitflies, and fruit worms in crops such as onions, potatoes and tomatoes. It is highly toxic to honeybees. It has a role as a ryanodine receptor agonist. It is a pyrazole insecticide, a nitrile, an organochlorine compound, an organobromine compound, a member of pyridines and a secondary carboxamide.
SMILES: C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O
The molecule is a pyranonaphthoquinone antibiotic from strain OS-3966 of Streptomyces rosa var. notoensis. It has a role as a bacterial metabolite. It is a benzoisochromanequinone, an organooxygen heterocyclic antibiotic, a member of p-quinones and a monocarboxylic acid.
SMILES: CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4CC(=O)O3)(OC5)C)O)O)C)O
The molecule is a quassinoid isolated from Ailanthus malabarica and Quassia indica and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.
SMILES: CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2
The molecule is an aryl sulfide that is (2E)-3-phenyl-N-(2-sulfanylphenyl)prop-2-enamide in which the hydrogen of the thiol group is substituted by a 3-(dimethylamino)propyl group. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a tertiary amino compound, a secondary carboxamide, a member of cinnamamides and an aryl sulfide. It is a conjugate base of a cinanserin(1+).
SMILES: C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O)O
The molecule is a carbohydrate acid that is heptanoic acid substituted by hydroxy groups at C-2, C-3, C-4, C-5, C-6, and C-7. It has a role as a metabolite. It is a carbohydrate acid and a monocarboxylic acid. It derives from a heptanoic acid.
SMILES: C[C@@H]1C(C2=C(C3=C4C(=C2O1)C(=CC(=O)C4=C(C(=C3O)OC)O)C)O)(C)C
The molecule is an organic heterotetracyclic compound that is 8,9-dihydro-4H-phenaleno[1,2-b]furan substituted by methyl groups at positions 1,8,8 and 9R, hydroxy groups at positions 3,4 and 7, methoxy group at position 5 and oxo group at position 6. It is isolated from the soil fungus, Penicillium herquei. It has a role as a fungal metabolite and an antibacterial agent. It is an organic heterotetracyclic compound, a member of phenols, an enone and a polyketide. It is a conjugate acid of a deoxyherqueinone(1-).
SMILES: C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)O)O)CO)O)O)COS(=O)(=O)O)O)O)CO)C(=O)O
The molecule is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[NH3+]
The molecule is a phosphatidylethanolamine 36:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine.
SMILES: CCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O
The molecule is an N-acylserotonin obtained by formal condensation of the carboxy group of hexadecanoic acid with the primary amino group of serotonin. It derives from a hexadecanoic acid.
SMILES: CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)C
The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of azilsartan with the hydroxy group of 4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one. A prodrug for azilsartan, it is used for treatment of hypertension. It has a role as a prodrug, an angiotensin receptor antagonist and an antihypertensive agent. It is a member of benzimidazoles, a dioxolane, a cyclic carbonate ester, a 1,2,4-oxadiazole, an aromatic ether and a carboxylic ester. It derives from an azilsartan. It is a conjugate acid of an azilsartan medoxomil(1-).
SMILES: C[C@@H](C1=CNC2=CC=CC=C21)C(=O)C(=O)O
The molecule is the (S)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It is a conjugate acid of a (S)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (R)-3-(indol-3-yl)-2-oxobutyric acid.
SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
The molecule is the 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid. It has a role as a non-steroidal anti-inflammatory drug, an antioxidant, a serine proteinase inhibitor, a peripheral nervous system drug, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a polyphenol, a phenylpropanoid, a carboxylic ester and a monocarboxylic acid. It derives from a trans-caffeic acid. It is a conjugate acid of a rosmarinate.
SMILES: C[C@H]\\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
SMILES: C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)[O-]
The molecule is conjugate base of L-dopachrome. It has a role as a human metabolite. It is a conjugate base of a L-dopachrome.
SMILES: C1=CC(=CC=C1NN)Cl
The molecule is phenylhydrazine substituted at the para position by a chloro group. It is a member of phenylhydrazines and a member of monochlorobenzenes.
SMILES: CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)O)CC3=CC=C(C=C3)Cl
The molecule is a member of the class of indoles that is 1H-indole substituted by a isopropyl group at position 5, a tert-butylsulfanediyl group at position 3, a 4-chlorobenzyl group at position 1 and a 2-carboxy-2-methylpropyl group at position 2. It acts as an inhibitor of arachidonate 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent and a leukotriene antagonist. It is an aryl sulfide, a member of indoles, a monocarboxylic acid and a member of monochlorobenzenes.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
The molecule is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a glucosamine oligosaccharide.
SMILES: C[C@H](CCCC(C)C=O)[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
The molecule is a 26-oxo steroid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a cholestanoid, a 26-oxo steroid, a 3beta-sterol, an oxysterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
SMILES: C1[C@@H]([C@@H]([C@H](C1=O)/C=C/[C@H](CCC2=CC=CC=C2)O)C/C=C\\CCCC(=O)O)O
The molecule is a prostanoid that is 18,19,20-trinor-prostaglandin D2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has a role as a human metabolite. It is a beta-hydroxy ketone, an alicyclic ketone, a hydroxy monocarboxylic acid, an olefinic compound, an oxo monocarboxylic acid, a secondary alcohol and a prostanoid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
The molecule is an L-leucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-leucine. It is a L-leucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-leucinate.
SMILES: CC1(C2CC3=C(C4=C2C(=C(C=C4O)O)O1)OC5=CC(=CC(=C5C3=O)O)O)C
The molecule is an extended flavonoid that is 5a,6-dihydro-5H,7H-[1]benzofuro[3,4-bc]xanthen-7-one substituted by hydroxy groups at positions 1, 3, 8 and 10 and geminal methyl groups at position 5. It is isolated from the tree barks of Artocarpus lanceifolius and exhibits cytotoxicity against human murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO
The molecule is a gallate ester that is the tetraester obtained by the formal condensation of hydroxy groups at positions 1, 2, 3 and 4 of alpha-D-glucose with the carboxy group of four molecules of gallic acid respectively. It has a role as a plant metabolite. It is a galloyl alpha-D-glucose and a gallate ester.
SMILES: CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C(N2)C=C(C=C3)OC
The molecule is a 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has S configuration at the sulfur atom. An inhibitor of gastric acid secretion, it is used (generally as its sodium or magnesium salt) for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as a histamine antagonist, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an anti-ulcer drug and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a conjugate acid of an esomeprazole(1-). It is an enantiomer of a (R)-omeprazole.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=CC=C2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having a 4-O-benzyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
SMILES: CC(C)C(=O)/C=C\\C=C(/C(=O)O)\\[O-]
The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 6-oxo monocarboxylic acid anion. It is a conjugate base of a (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid.
SMILES: C[C@H]1[C@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[NH3+])O
The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-vancosamine.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+])O)O
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine.
SMILES: 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]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)[S-])[S-])O)O.O=[Mo+2]=O
The molecule is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of Mo(VI)-molybdopterin cytosine dinucleotide. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor.
SMILES: C/C/1=C\\CC/C(=C/C=C(\\CC1)/C(C)C)/C
The molecule is a sesquiterpenoid derived from germacrane by dehydrogenation at the 1,2- 3,4- and 7,8-positions. It is a germacrene and a sesquiterpene.
SMILES: C([C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O
The molecule is an optically active form of idonate having L-configuration; major species at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of a L-idonic acid.
SMILES: C[C]=O
The molecule is an organic radical derived from acetaldehyde. It has a role as a human xenobiotic metabolite. It derives from an acetaldehyde.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 3-oxotriacontanoyl-CoA (3-oxomelissoyl-CoA). It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-oxotriacontanoyl-CoA.
SMILES: CC(=O)OC1=CC=CC(=C1)O
The molecule is a member of the class of phenols that is resorcinol in which one of the phenolic hydroxy groups has been converted into its acetate ester. It has keratolytic properties and has been used for the treatment of acne. It has a role as an antibacterial agent and a dermatologic drug. It is a member of phenols and a member of phenyl acetates. It derives from a resorcinol.
SMILES: CC[C@H]1/C=C(/[C@H](C/C=C/C=C(/C(=O)OC(C/C=C(/C=C(/[C@@H]1O[C@H]2[C@H]([C@H]([C@@H](C(O2)(C)C)OC(=O)C(C)C)O)O)\\C)\\C)[C@@H](C)O)\\CO[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)\\C
The molecule is an 18-membered macrolide that is a fermentation product obtained from the Actinomycete Dactylosporangium aurantiacum. A narrow spectrum antibiotic used for treatment of Clostridium difficile-related infections. It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor, an antibacterial drug and a bacterial metabolite. It is a macrolide antibiotic, a glycoside, an organochlorine compound, a carboxylic ester and a member of phenols.
SMILES: CC1=C(NC(=C1CCC(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O)/C=C\\3/C(=C(C(=O)N3)C)C=C
The molecule is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-(4-sulfophenyl)diazenyl substituent. It is an azo compound and a member of dipyrrins.
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol in which both acyl groups are tetradecanoyl (myristoyl). It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 28:0. It derives from a tetradecanoic acid.
SMILES: [H+].CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3.O.[Cl-]
The molecule is the hydrochloride monohydrate of bepridril. It is a hydrochloride and a hydrate. It derives from a bepridil.
SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)[O-]
The molecule is a phthalate that is the conjugate base of phthalic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phthalic acid. It is a conjugate acid of a phthalate(2-).
SMILES: C(CC(C(=O)O)N)C#N
The molecule is an alpha-amino acid that is 2-aminobutanoic acid substituted at position 4 by a cyano group. It is a non-proteinogenic alpha-amino acid and an aliphatic nitrile. It derives from a butyric acid.
SMILES: C1=CC=C(C(=C1)N)OS(=O)(=O)O
The molecule is an aryl sulfate that is 2-aminophenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a substituted aniline. It derives from a 2-aminophenol. It is a conjugate acid of a 2-aminophenyl sulfate.
SMILES: CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1O)O)C
The molecule is a taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by hydroxy groups at the 5alpha and 13alpha positions. It has a role as a metabolite. It is a taxane diterpenoid, a diol and a secondary alcohol.
SMILES: CCC(C(=O)O)O
The molecule is a hydroxybutyric acid having a single hydroxyl group located at position 2; urinary secretion of 2-hydroxybutyric acid is increased with alcohol ingestion or vigorous physical exercise and is associated with lactic acidosis and ketoacidosis in humans and diabetes in animals. It has a role as a human metabolite and an algal metabolite. It is a hydroxybutyric acid and a 2-hydroxy monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 2-hydroxybutyrate.