jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl
The molecule is a hydrochloride salt that is obtained by reaction of vanoxerine with two equivalents of hydrogen chloride. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has a role as a dopamine uptake inhibitor. It contains a vanoxerine(2+).
SMILES: CCCCCCCCCCCCCCCCC(=O)[O-]
The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of margaric acid, obtained by deprotonation of the carboxy group. It has a role as a mammalian metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 17:0. It is a conjugate base of a heptadecanoic acid.
SMILES: C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)CC(=O)O)(C)CCC(=O)O)/C)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)N.[Co]
The molecule is a cobyrinic acid a,c diamide. It has a role as a mouse metabolite. It is a conjugate acid of a cob(I)yrinate a,c diamide(5-).
SMILES: [B-]123O[C@H]4C(=O)O[C@@H](C/C=C\\CC[C@@H](C([C@@H]5CC[C@H]([C@@](O1)(O5)[C@@H](O2)C(=O)O[C@H]6C[C@@H](CCC[C@H](C([C@@H]7CC[C@H]([C@@]4(O3)O7)C)(C)C)O)O[C@@H]6C)C)(C)C)O)[C@@H](C)OC(=O)[C@@H](C(C)C)[NH3+]
The molecule is a boron-containing macrolide antibiotic that is isolated from Streptomyces antibioticus. It has a role as an antibacterial agent, an anti-HIV agent and a bacterial metabolite. It is a zwitterion, an organoboron compound, a macrolide antibiotic, an oxaspiro compound and a macrodiolide.
SMILES: C[C@H](CCCC(C)C)COS(=O)(=O)O
The molecule is the (R)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate. It is a conjugate acid of a (2R)-2,6-dimethylheptyl sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl hydrogen sulfate.
SMILES: C[Si](C)(C)C1=C(C(=C2C(=C1)C3=C(C(=C4N3C2=NC(=C4C#N)N)C#N)[Si](C)(C)C)N)C#N
The molecule is an organic heterotetracyclic compound consisting of a benzo[a]pyrimido[2,1,6-cd]pyrrolizine ring system having amino substituents at the 2- and 9-positions, trimethylsilyl substituents at the 5- and 7-positions and cyano substituents at the 3-, 4- and 8-postions.
SMILES: C1=C(NC=N1)C[C@@H](COP(=O)(O)O)N
The molecule is the O-phospho derivative of L-histidinol. It has a role as an Escherichia coli metabolite. It derives from a L-histidinol. It is a conjugate acid of a L-histidinol phosphate(1-).
SMILES: C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O
The molecule is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have S configuration. It is a conjugate base of a (S,S)-formoterol(1+). It is an enantiomer of an arformoterol.
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC
The molecule is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting only of lipid + core region. It derives from a 1,2-ditetradecanoyl-sn-glycerol.
SMILES: CC(=CCC1=C2C(=C3C(=C1O)CCC(O3)(C)C)C(=O)C(=C(O2)C4=CC(=C(C=C4)C[C@@H](C(=C)C)O)O)O)C
The molecule is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, a prenyl group at position 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an extended flavonoid, a trihydroxyflavone and a pyranochromane.
SMILES: C1CS(=O)(=O)C2=C(N1)C(=O)C3=C(C2=O)C=CC(=N3)C(=O)O
The molecule is an organic heterotricyclic compound, that is 3,4-dihydro-2H-[1,4]thiazino[2,3-g]quinoline-5,10 dione S,S-dioxide substituted at position 7 by a carboxyl group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a monocarboxylic acid, an alkaloid, an organic heterotricyclic compound, a sulfone and a member of p-quinones.
SMILES: COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC
The molecule is a flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 5 respectively. It has a role as a plant metabolite. It is a flavan glycoside, a methoxyflavan, a hydroxyflavan, a monosaccharide derivative and a beta-D-glucoside. It derives from a (2S)-flavan.
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](O[C@@H]([C@@H]([C@@H]3O)O)O)C)CO)O)O)O)O)O
The molecule is a trisaccharide composed of an alpha-L-rhamnosyl residue linked (1->2) to a beta-D-galactosyl residue which is in turn linked (1->4) to beta-L-rhamnose.
SMILES: C1=CC(=C(C=C1C2=CC(=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
The molecule is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a luteolin. It is a conjugate acid of a luteolin 7-O-beta-D-glucoside(1-).
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)CCCCCC(=O)O)O
The molecule is an omega carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A. It has a role as a metabolite. It derives from a coenzyme A and a pimelic acid. It is a conjugate acid of a pimeloyl-CoA(5-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)OC(=O)C2=CC=C(C=C2)O
The molecule is a 4-O-(p-hydroxybenzoyl)ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(p-hydroxybenzoyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid.
SMILES: CC(C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3
The molecule is a tetrapeptide composed of L-proline, L-tryptophan, L-valine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-tryptophan, a L-valine and a glycine.
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CCC(=O)N)C(=O)O
The molecule is an N(2)-acyl-L-glutamine that has 4-(1H-indol-3-yl)butanoyl as the acyl group. It is a member of indoles, a N(2)-acyl-L-glutamine, a primary carboxamide and a secondary carboxamide. It derives from an indole-3-butyric acid. It is a conjugate acid of a N(2)-[4-(indol-3-yl)butanoyl]-L-glutaminate.
SMILES: C(CCC(O)O)C/C=C\\C[C@H](CC/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O
The molecule is an icosanoid anion that is the conjugate base of 10,11-dihydro-20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3.
SMILES: CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C
The molecule is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has S configuration. It is a conjugate acid of a (S)-imazapyr(1-). It is an enantiomer of a (R)-imazapyr.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine(1-).
SMILES: CC1=CC2=C(C=C1C)N=CN2
The molecule is a dimethylbenzimidazole carrying methyl substituents at positions 5 and 6. It has a role as an Escherichia coli metabolite and a human metabolite.
SMILES: CCCCC[C@@H](/C=C/C=C\\C/C=C\\CCCCCCC(=O)[O-])OO
The molecule is a hydroperoxyicosatrienoate resulting from the deprotonation of the carboxy group of (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid. The major species at pH 7.3. It is a conjugate base of an (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid.
SMILES: C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)C(=O)O
The molecule is a ketoaldonic acid phosphate comprising 5-dehydro-2-deoxy-D-gluconic acid having the phosphate group at the 6-position. It is a conjugate acid of a 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-).
SMILES: C1=CC(=C(C=C1[NH3+])Cl)[NH3+]
The molecule is an organic cation obtained by protonation of the two amino groups of 2-chloro-1,4-phenylenediamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-chloro-1,4-phenylenediamine.
SMILES: CC(C)CC(C)(C)C
The molecule is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a fuel additive, a non-polar solvent and a nephrotoxin. It is an alkane and a volatile organic compound.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)NC(=O)C)O)O)O
The molecule is a branched heptasaccharide derivative consisting of a D-GlcNAc residue at the reducing end with a D-Man-alpha(1->6)-[D-Xyl-beta(1->2)-D-Man-alpha(1->3)]-D-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)O)O)O
The molecule is an amino pentasaccharide consisting of a di-N-acetylated lactosediamine to which is linked (1->3) an alpha-L-fucosyl residue and which is in turn linked (1->3) to the galectose residue of a second lactose moiety. Saccharide portion of the antigen lacdiNAc fucopentaose-BSA. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: COC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
The molecule is a monosaccharide derivative that is vanillyl alcohol attached to a beta-D-glucopyranosyl residue at position 1. It is a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a vanillyl alcohol.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)O
The molecule is a heparan composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-alpha-D-glucosamine units joined by (1->4)-linkages. It derives from a L-idopyranuronic acid. It is a tautomer of a heparosan L-iduronic acid zwitterion.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])CO)O)O
The molecule is an organophosphate oxoanion obtained by the deprotonation of the carboxy and phospho groups and protonation of the amino group of O-(N-acetylglucosamine-1-phosphoryl)-L-serine: major species at pH 7.3. It is a conjugate base of an O-(N-acetylglucosamine-1-phosphoryl)-L-serine.
SMILES: CN(C)C1=CC=CC=C1
The molecule is a tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. It is a tertiary amine and a dimethylaniline.
SMILES: CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
The molecule is a lysophosphatidylcholine 20:3 in which the acyl group at position 1 is (5Z,8Z,11Z)-icosatrienoyl (meadoyl) and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine 20:3 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
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]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)N)O)CO)O)O)O)CO)O)O)O)O)O)O
The molecule is an amino tetrasaccharide comprising a linear chain of three alpha-D-mannose and one N-acetyl-alpha-D-glucosamine resides joined in sequence by (1->2), (1->6) and (1->2) glycosidic linkages.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C[C@H](CC[C@]34C)OS(=O)(=O)O
The molecule is a steroid sulfate that is 4-androstene-3beta,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 4-androstene-3beta,17beta-diol disulfate anion and a 4-androstene-3beta,17beta-diol disulfate(2-).
SMILES: CCOC(=O)N1CC(CC1C(=O)O)O
The molecule is a 4-hydroxyproline substituted at N-1 by an ethoxycarbonyl group. It has a role as a metabolite. It derives from a 4-hydroxyproline.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H]4N5C=C(C(=NC5=O)[C@H]6[C@@](C(=O)NC(=O)N6[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O)N9C=C(C(=O)NC9=O)C)OP(=O)(OC[C@H]3O4)O)(C)O)C)O
The molecule is a single-stranded DNA oligonucleotide containing four consecutive thymidyl residues, T1, T2, T3 and T4, arranged in the direction from the 5'-terminus to the 3'-terminus, with a (6-4) lesion at the central T2 and T3 residues. It has a role as an epitope.
SMILES: CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)O)/C)/C)C
The molecule is a C16 polyunsaturated fatty acid that is the (10R,11S)-epoxy derivative of trideca-2,6-dienoic acid. It is a long-chain fatty acid, a polyunsaturated fatty acid, an epoxy fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a trideca-2,6-dienoic acid. It is a conjugate acid of a (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate.
SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3.OS(=O)(=O)[O-]
The molecule is an organic hydrogensulfate salt having 4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium as the counterion. It has a role as a fluorochrome, a histological dye, an antiseptic drug, an antibacterial agent, a poison and an environmental contaminant. It contains a brilliant green cation.
SMILES: C/C=C(/C)\\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)(C)C
The molecule is a triterpenoid saponin that is 3,16,28-trihydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative and a beta-D-glucosiduronic acid. It derives from an angelic acid. It derives from a hydride of an oleanane.
SMILES: CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N
The molecule is a member of the class of indoles that is 6-chloro-5-fluoroindole in which the hydrogen attached to the nitrogen has been replaced by a 2-aminopropyl group. It is a member of indoles, an organofluorine compound, an organochlorine compound and a primary amino compound.
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)C(=O)OC)CCC4=CC(=O)C=C[C@]34C)O
The molecule is a methyl prednisolone-16-carboxylate, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16alpha-carboxylic acid.
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)C4=C(C=C(C=C4)Cl)Cl)O
The molecule is an acyl-CoA(4-) that is the tetraanion of 2,4-dichlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2,4-dichlorobenzoyl-CoA.
SMILES: C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O[C@H]2C[C@H](O[C@@H]2COP(=O)(O)O)O)O
The molecule is a 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2-deoxy-alpha-D-ribofuranos-5-yl group. It has a role as a Mycoplasma genitalium metabolite.
SMILES: C[C@H](CC[C@H]([C@@H](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)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 tetraanion of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate OH groups. It is a conjugate base of a (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA.
SMILES: C(CC(=O)[O-])C(/C=C(/C(=O)O)\\[O-])O
The molecule is dicarboxylate anion of 2,4-dihydroxyhept-2-enedioic acid. It is a conjugate base of a 2,4-dihydroxyhept-2-enedioic acid. It is a tautomer of a 4-hydroxy-2-oxoheptanedioate.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O
The molecule is a linear tetrasaccharide that consists of sucrose having a beta-D-fructosyl-(2->6)-beta-D-fructosyl moiety attached at position 6 of the fructosyl residue. It derives from a sucrose.
SMILES: CNC1CCCCC1
The molecule is a secondary aliphatic amine having methyl and cyclohexyl as the two alkyl groups. It has a role as a human xenobiotic metabolite.
SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3
The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has a role as an anticonvulsant, an antispasmodic drug, a GABA modulator, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone and a C-nitro compound.
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)N
The molecule is a GDP-hexose having 4-amino-4,6-dideoxy-alpha-D-mannose as the hexose fragment. It derives from a perosamine. It is a conjugate acid of a GDP-4-amino-4,6-dideoxy-alpha-D-mannose(1-).
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]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O)O)O)O
The molecule is a glycoside composed of two beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. It derives from a galactitol.
SMILES: CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC
The molecule is an organic thiophosphate that is ethyl mandelate in which the hydroxy group has been replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and an ethyl ester.
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=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
The molecule is a disaccharide derivative that is (S)-naringenin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a neohesperidoside. It derives from a (S)-naringenin.
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]
The molecule is a heme a and a ferroheme. It has a role as a mouse metabolite. It is a conjugate acid of a ferroheme a(2-).
SMILES: CC12C(C3C1(C(=O)NC(=O)N3[C@H]4C[C@@H]([C@H](O4)CO)O)C)N(C(=O)NC2=O)[C@H]5C[C@@H]([C@H](O5)CO)O
The molecule is a nucleoside analogue obtained by formal cyclodimerisation of thymidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C=C23)O)OC)CO)CO
The molecule is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by two hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a polyphenol and a dimethoxybenzene.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of N-arachidonoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-arachidonoyl-gamma-aminobutyric acid.
SMILES: C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)N)C(=O)O
The molecule is a tripeptide composed of L-phenylalanine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-proline.
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCCCC
The molecule is a phosphatidylcholine O-40:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (11Z)-docosenoyl respectively. It is a phosphatidylcholine O-40:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a cetoleic acid.
SMILES: CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is a zwitterion resulting from the transfer of a proton for the carboxy group to the amino group of the L-gamma-glutamyl residue of S-methylglutathione. It is a conjugate acid of a S-methyl glutathione(1-). It is a tautomer of a S-methylglutathione.
SMILES: C[C@H]1C[C@@]23[C@@H]4CC[C@@]5(C[C@]4(CC5=C)[C@H]([C@@H]2[C@@]([C@H]1O)(C(=O)O3)C)C(=O)O)O
The molecule is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering).
SMILES: CC1=CC=C(C=C1)C(C)C
The molecule is a monoterpene that is toluene substituted by an isopropyl group at position 4. It has a role as a plant metabolite, a volatile oil component and a human urinary metabolite. It is a member of toluenes and a monoterpene.
SMILES: CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside. The major species at pH 7.3 It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside.
SMILES: CC(C)[C@@H]1CC=C2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a diol and a pentacyclic triterpenoid.
SMILES: C[As](=O)(C)O
The molecule is the organoarsenic compound that is arsenic acid substituted on the central arsenic atom with two methyl groups. It has a role as a xenobiotic metabolite. It derives from an arsinic acid. It is a conjugate acid of a dimethylarsinate.