jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
The molecule is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp.
SMILES: CC[C@@H](C)[C@H]1C(=O)NC(C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C(C)C)C)CC(C)C)C(C)C)C)[C@H](C)C(C)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C
The molecule is a cyclodepsipeptide antibiotic, which is isolated from the filamentous fungus Aureobasidium pullulans R106 and is toxic to yeast at low concentrations (0.1-0.5 ug/ml). It has a role as an inositol phosphorylceramide synthase inhibitor. It is a cyclodepsipeptide and a peptide antibiotic.
SMILES: C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)COP(=O)(O)O
The molecule is the organic phosphate that is the 5'-monophosphate of abacavir. It has a role as a metabolite. It is a member of 2,6-diaminopurines and an organic phosphate. It derives from an abacavir.
SMILES: CC1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
The molecule is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.
SMILES: C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O
The molecule is an inosine phosphate having a monophosphate group located at the 3'-position. It is an inosine phosphate and a purine ribonucleoside 3'-monophosphate.
SMILES: C(C(=O)S)N
The molecule is a monothiocarboxylic acid that is the thiolacid analogue of glycine. The parent of the class of thioglycines. It is an organosulfur compound and a member of thioglycines. It derives from an ethanethioic S-acid.
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]23[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)O)C
The molecule is a withanolide that is the 20-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a withanolide, a 20-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A.
SMILES: CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C
The molecule is a member of the class of imines that is benzophenone imine carrying two dimethylamino substituents at positions 4 and 4'. The hydrochloride salt is the biological stain 'auramine O' It has a role as a fluorochrome and a histological dye. It is an imine, a tertiary amino compound and a substituted aniline. It is a conjugate base of an auramine O(1+).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-hexacosanoylsphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/26:0)(1-).
SMILES: CN=C(N)N
The molecule is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a methyl group. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a uremic toxin. It is a conjugate base of a methylguanidinium.
SMILES: C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCO3)C)(C)C
The molecule is a diterpenoid derived from sclareol that is responsible for the odour of ambergris (a solid, waxy, flammable substance produced in the digestive system of sperm whales). It is an organic heterotricyclic compound and a diterpenoid.
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O
The molecule is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, B and D It has a role as a dye and an animal metabolite. It is a polyphenol, a tetrahydroxyanthraquinone, a tricarboxylic acid and an alpha-amino acid.
SMILES: CCC(C)C1=CC=CC=C1OC(=O)NC
The molecule is a carbamate ester obtained by the formal condensation of 2-sec-butylphenol with methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, a herbicide, an insecticide and an environmental contaminant. It derives from a methylcarbamic acid and a 2-sec-butylphenol.
SMILES: CC1=C2CC[C@@H](C(=O)N2C3=CC=CC=C13)CC4=C(NC=N4)C
The molecule is an organic heterotricyclic compound that is 8,9-dihydropyrido[1,2-a]indol-6(7H)-one substituted by a (5-methyl-1H-imidazol-4-yl)methyl group at position 7R and a methyl group at position 10. It is a dual 5-HT3 and 5-HT4 receptors antagonist whose clinical development was terminated in phase II. It was being developed for the treatment of chemotherapy-induced emesis and irritable bowel syndrome. It has a role as an antiemetic and a serotonergic antagonist. It is a member of imidazoles and an organic heterotricyclic compound.
SMILES: C1=C(NC=N1)CCN.OP(=O)(O)O.OP(=O)(O)O
The molecule is a phosphate salt that is the diphosphate salt of histamine. It has a role as a histamine agonist. It contains a histamine.
SMILES: COC1=CC=CC=C1N
The molecule is a substituted aniline that is aniline in which the hydrogen ortho to the amino group has been replaced by a methoxy group. It is used as a chemical intermediate in the synthesis of azo pigments and dyes. It has a role as a reagent and a genotoxin. It is a monomethoxybenzene, a substituted aniline and a primary amino compound.
SMILES: CNCC(=O)[O-]
The molecule is an alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a sarcosine.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)OP(=O)([O-])[O-])O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+]
The molecule is the doubly positive charged ammonium ion obtained from protonation of the four amino groups and deprotonation of the phosphate OH groups of kanamycin A 3'-phosphate; major species at pH 7.3. It is a conjugate acid of a kanamycin A 3'-phosphate.
SMILES: C1=CC(=CC=C1/C=C/C(=O)NCCCC[NH2+]CCCNC(=O)/C=C/C2=CC=C(C=C2)O)O
The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(coumaroyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1),N(8)-bis(coumaroyl)spermidine.
SMILES: CC1(CC(CC(N1[O])(C)C)NC2=C(C=C(C(=C2)NCCN)[N+](=O)[O-])[N+](=O)[O-])C
The molecule is a C-nitro compound that is the 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino) derivative of TEMPO (PDB entry: 1BAF). It has a role as an epitope. It is an aminopiperidine, a C-nitro compound and a member of aminoxyls. It derives from a TEMPO.
SMILES: CC(C)(C)[NH2+]CC(COC1=CC=CC2=C1CCC(=O)N2)O
The molecule is the ammonium ion resulting from the protonation of the side-chain amino group of carteolol. It is a conjugate acid of a carteolol.
SMILES: CCCCC[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 (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyoctanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyoctanoyl-CoA.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid.
SMILES: C[C@H]([C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=C3C(=C2)C=CC(=C3O)C4=C(C5=C(C6=C(C=C5C=C4)[C@H]([C@@](CC6=O)(C)O)[C@@H](C)OC(=O)C)O)O)O)OC(=O)C
The molecule is a member of the class of bianthracenes resulting from the 7,7'-oxidative dimerisation of julichrome Q6. The major species at pH 7.3 It is a member of bianthracenes, an acetate ester, a cyclic ketone, a polyketide and a tertiary alcohol. It derives from a julichrome Q6. It is a conjugate acid of a julichrome Q6-6(1-).
SMILES: CCCCCCCCCCCCC(C(=O)O)O
The molecule is a long-chain fatty acid that is a derivative of myristic acid having a hydroxy substituent at C-2. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a 2-hydroxymyristate.
SMILES: C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
The molecule is a proanthocyanidin consisting of (-)-epigallocatechin and (+)-catechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epigallocatechin and a (+)-catechin.
SMILES: CCCCCCCC/C=C\\CCCCC/C=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
The molecule is a polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-octadecadienoic acid. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,9Z)-octadecadienoyl-CoA(4-).
SMILES: C[C@H]1C[C@H](C(=O)/C=C/[C@]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)[C@@H](C)O)(C)O)C
The molecule is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a monosaccharide derivative, a macrolide antibiotic and an enone. It is a conjugate base of a novamethymycin(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-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.
SMILES: C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C
The molecule is a triterpenoid saponin that is 13,30-cyclodammarane-3,7,23,24,25-pentol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, an acetate ester, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a secondary alcohol.
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
The molecule is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 7 and 4'. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of flavonols, a monosaccharide derivative, a polyphenol, a quercetin O-glucoside and a trihydroxyflavone.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O)O)O)O)O)O)O
The molecule is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyraonse residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Galp-(1->6)-beta-D-Galp.
SMILES: C[C@@H]1CN(C[C@@H](O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F
The molecule is a member of the classo of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxylic acid with the amino group of 6-(2,6-dimethylmorpholin-4-yl)pyridin-3-amine. Used (as its phosphate salt) for treatment of locally advanced basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist and a Hedgehog signaling pathway inhibitor. It is a member of morpholines, an aminopyridine, a member of biphenyls, a member of benzamides, an aromatic ether, an organofluorine compound and a tertiary amino compound.
SMILES: C1=CC=C(C(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a beta-D-glucoside resultng from the oxidation of the benzylic hydroxy group of salicin to the corresponding aldehyde. It has a role as a metabolite. It is a member of benzaldehydes, a beta-D-glucoside and a monosaccharide derivative. It derives from a salicylaldehyde and a salicin.
SMILES: CC(C)[C@@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
The molecule is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has R configuration. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil exhibits lower calcium antagonistic activity and toxicity than racemic verapamil. It has a role as an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It is a conjugate base of a dexverapamil(1+). It is an enantiomer of a (S)-verapamil.
SMILES: CCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with margaric acid. It has a role as a mouse metabolite. It derives from a heptadecanoic acid.
SMILES: [H+].[C@@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@@H](C(=O)[O-])O)O
The molecule is an altrarate(1-) that is the conjugate base of D-altraric acid. It is a conjugate base of a D-altraric acid. It is a conjugate acid of a D-altrarate(2-). It is an enantiomer of a L-altrarate(1-).
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a phosphatidylcholine 30:1 in which the acyl groups at positions 1 and 2 are myristoyl and palmitoleoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 30:1 and a tetradecanoate ester. It derives from a palmitoleic acid.
SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])O
The molecule is the (R)-enantiomer of carnitine. It has a role as an antilipemic drug, a water-soluble vitamin, a vitamin, a nutraceutical, a nootropic agent and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-carnitinium. It is an enantiomer of a (S)-carnitine.
SMILES: CC(C)(C(=O)[O-])O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]
The molecule is a cephalosporin carboxylic acid anion formed by proton loss from the carboxy group of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It is a conjugate base of a ceftazidime.
SMILES: CN(C)C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)N2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
The molecule is a member of the class of indoles that is 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine in which the piperidine NH group is substituted by a 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzoyl group. It is a first-in-class CDK12 and CDK13 covalent kinase inhibitor with IC50 of 158 nM and 69 nM, respectively. It has a role as an apoptosis inducer, an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of indoles, an organochlorine compound, a N-acylpiperidine, an aminopyrimidine, an enamide, a secondary carboxamide and a secondary amino compound.
SMILES: CCOC1=CC=C(C=C1)N
The molecule is an aromatic ether that is aniline in which the hydrogen at position 4 is replaced by an ethoxy group. It is a hydrolysis metabolite of phenacetin. It has a role as a drug metabolite. It is a substituted aniline, an aromatic ether and a primary amino compound.
SMILES: CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2
The molecule is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-4,4-dioxo-1,4-oxathiine-3-carboxylic acid. A fungicide for the control of rust diseases on ornamentals, cereals and nursery trees as well as fairy rings on turf. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a sulfone, an anilide, an oxacycle, an organosulfur heterocyclic compound and an anilide fungicide.
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C
The molecule is a hydroxy seco-steroid and synthetic vitamin D2 analogue that undergoes metabolic activation in vivo to form 1alpha,25-dihydroxyvitamin D2 (1alpha,25-(OH)2D2), a naturally occurring, biologically active form of vitamin D2. It is used to treat secondary hyperparathyroidism, a condition in which the body produces excess parathyroid hormone (PTH; a natural substance needed to control the amount of calcium in the blood) in certain people with chronic kidney disease. It has a role as a provitamin, a bone density conservation agent and a prohormone. It is a vitamin D and a hydroxy seco-steroid.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones.
SMILES: C1CCCN(CC1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N
The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organochlorine compound, a member of azepanes, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride.
SMILES: C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)C(=O)O)C)OC(=O)CC4=CC=C(C=C4)O
The molecule is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a member of phenols and a sesquiterpene lactone. It derives from a 4-hydroxyphenylacetic acid, a lactucin and an oxalic acid.
SMILES: CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
The molecule is adenosine with the hydroxy group at C-5' substituted with a methylthio (methylsulfanyl) group. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an adenosine.
SMILES: CCCCCCOC(=O)CC
The molecule is a propanoate ester of hexan-1-ol. It has a role as a metabolite. It is a propanoate ester and a fatty acid ester. It derives from a hexan-1-ol.
SMILES: C1=CC=C2C(=C1)C(=O)C(=C(C2=O)[O-])CCO.[Na+]
The molecule is an organic sodium salt which is the monosodium salt of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is isolated from the aerial parts of Impatiens balsamina and acts as a selective inhibitor of cyclooxygenase 2 (COX-2) enzyme. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It contains a 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O
The molecule is an oligsaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-threo-hex-4-enopyranosidurosyl derivative. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid and an oligosaccharide sulfate.
SMILES: C1=CC2=C(C=C1O)OC(=O)C(=C2O)N
The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing an additional amino substituent at positions 3. It has a role as a metabolite. It is a conjugate acid of a 3-amino-4,7-dihydroxycoumarin(1-).
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O
The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine, a Cer(d34:0) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.
SMILES: CCC1=NC=CC(=C1)C(=S=O)N
The molecule is a member of the class of pyridines that is the S-oxide and active metabolite of the antitubercular drug ethionamide. It has a role as a human xenobiotic metabolite, an antilipemic drug, an antitubercular agent, a fatty acid synthesis inhibitor and a leprostatic drug. It derives from an ethionamide.
SMILES: C1=CC2=C(C(=C1)O)NC=C2CC(C(=O)O)N
The molecule is a hydroxytryptophan substituted by a hydroxy group at position 7 on the indole ring. It has a role as a human urinary metabolite.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\[C@@H]([C@@H]1[C@@H](O1)CCCC(=O)[O-])O
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid.
SMILES: CCOCCOCCOCC
The molecule is a polyether that consists of undecane in which the carbon atoms at positions 3, 6 and 9 are replaced by oxygen atoms.
SMILES: CC1=CC(=CC(=C1)N2C(=O)/C(=C\\C=C\\C3=CC=C(C=C3)N(C)C)/C(=O)NC2=O)C
The molecule is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a 3,5-dimethylphenyl group while the carbon at position 5 is substituted by a (2E)-(3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as an osteogenesis regulator. It is a member of barbiturates and a substituted aniline.
SMILES: [C@@H]([C@@H]([C@@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O
The molecule is the D-enantiomer of altraric acid. It is a conjugate acid of a D-altrarate(1-). It is an enantiomer of a L-altraric acid.
SMILES: CC(C)CCCCCCCCCCCCCC(=O)[O-]
The molecule is a methyl-branched fatty acid anion that is the conjugate base of isoheptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a methyl-branched fatty acid anion, a saturated fatty acid anion and a fatty acid anion 17:0. It is a conjugate base of an isoheptadecanoic acid.
SMILES: C(CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCC/C=C\\CCCCCCCC(=O)[O-]
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside. It is a conjugate base of a (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside.