jablonkagroup/chebi_20 huggingface dataset:
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]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O
The molecule is a dihydroxyflavone that is vitexin having a beta-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene. It has a role as a plant metabolite. It is a C-glycosyl compound, a dihydroxyflavone, a disaccharide derivative and a monomethoxyflavone. It derives from a vitexin. It is a conjugate acid of a 7-O-methylvitexin 2''-O-beta-L-rhamnoside(1-).
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2[C@@H]([C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)C
The molecule is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 7 and an epoxy group across positions 5 and 6 (the 3beta,5alpha,6alpha,7alpha stereoisomer). It has been isolated from Aspergillus ochraceus as well as Penicillium commune. It has a role as an Aspergillus metabolite and a Penicillium metabolite. It is a 3beta-hydroxy steroid, an ergostanoid, a 7alpha-hydroxy steroid and an epoxy steroid.
SMILES: C[C@@H]1CC2=CC(=C(C=C2C(=O)[C@@H]1C)O)OC
The molecule is a lignan that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, a methoxy group at position 6 and methyl groups at positions 2 and 3 (the 2R,3R-stereoisomer). It has been isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a member of tetralins, a lignan, a member of phenols and a monomethoxybenzene.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NC(=O)C)O[C@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NC(=O)C)OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]7[C@@H]8[C@H](CS7)NC(=O)N8)CO)CO)CO)CO)CO)CO)O)O
The molecule is a hexasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a hexasaccharide derivative.
SMILES: C[C@@]12CC3=C([C@](C(=[NH+]3)/C=C\\4/[C@H]([C@]([C@@](N4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-]
The molecule is a precorrin carboxylic acid anion that is the heptaanionic form of precorrin-6A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a precorrin-6X. It is a conjugate acid of a precorrin-6X(8-).
SMILES: CC1=NC=C(N1)CCN
The molecule is an aralkylamino compound that is histamine bearing a methyl substituent at the 2 position on the ring. It has a role as a metabolite and a histamine agonist. It is an aralkylamino compound and a member of imidazoles. It derives from a histamine.
SMILES: CCC(C)[C@H]1C(=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)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CNC=N8)C(C)C)C(C)C)CC(=O)N)CCC(=O)N)C(C)O)CCCNC(=N)N)C(C)O)C(C)C
The molecule is a 17-membered homodetic cyclic peptide comprising the sequence -Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Phe-Asp-Ile-Val-Thr-Pro-. Cyclic analogue with head-to-tail cyclisation of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))].
SMILES: CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O)C)O
The molecule is a steroid lactone that is bufanolide bearing hydroxy substituents at the 3beta-, 8- and 14beta-positions, a 6beta-acetoxy group and an aromatised pyrone in place of the tetrahydropyrone moiety at the 17-position. It is a steroid lactone and an 8-hydroxy steroid. It derives from a bufanolide.
SMILES: [C@@H]1([C@H](C([C@H]([C@@H](C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]
The molecule is an inositol phosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate OH groups of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is a conjugate base of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-).
SMILES: CC(C)CCC(=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 fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 4-methylpentanoyl-CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 4-methylpentanoyl-CoA.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/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 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA.
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[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)NC(=O)CO)O)C(=O)O)O)O)O)O
The molecule is a linear amino tetrasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->6) and (1->4).
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)C/C=C\\CC(=O)O)O
The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA(5-).
SMILES: C(C[C@H](CC(=O)[O-])[NH3+])C[NH3+]
The molecule is an amino-acid cation that is the conjugate acid of 3,6-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a (3R)-3,6-diaminohexanoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCC(=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 arising from deprotonation of the phosphate and diphosphate functions of 3-oxodocosanoyl-CoA; principal microspecies at pH 7.3. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxodocosanoyl-CoA.
SMILES: C1=CC(=CC=C1CCC(=O)[O-])O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of phloretic acid, arising from deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a phloretic acid.
SMILES: C1=CC(=C(C(=C1)F)O)O
The molecule is a catechol bearing an additional fluoro substituent at position 3. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a member of catechols, a member of monofluorobenzenes and a fluorophenol.
SMILES: C1=C(NC=N1)/C=C/C(=O)O
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is prop-2-enoic acid substituted by a 1H-imidazol-4-yl group at position 3. It is a metabolite of hidtidine. It has a role as a chromophore and a human metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of imidazoles. It is a conjugate acid of a urocanate.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)/C)/C
The molecule is a retinoid glucuronide anion that is the conjugate base of 1-O-all-trans-retinoyl-beta-D-glucuronide arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 1-O-all-trans-retinoyl-beta-glucuronic acid.
SMILES: CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)[O-])C.[NH4+]
The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazamox with 1 mol eq. of ammonia. It contains a (R)-imazamox(1-). It is an enantiomer of a (S)-imazamox-ammonium.
SMILES: C[C@H](CCC=C(C)C)[C@]12CCC(=C)[C@H]1C2
The molecule is a sesquiterpene that consists of (1R,5R)-2-methylidenebicyclo[3.1.0]hexane having a (2R)-6-methylhept-5-en-2-yl group at position 5. It has a role as a plant metabolite.
SMILES: C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)O
The molecule is the L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants. It has a role as a human metabolite, a Daphnia magna metabolite, a cofactor and a water-soluble vitamin. It is a conjugate base of a L-ascorbic acid.
SMILES: CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-].[Cl-]
The molecule is an organic chloride salt that is the dichloride salt of dequalinium. It has a role as an antiseptic drug, a mitochondrial NADH:ubiquinone reductase inhibitor, an antifungal agent and an antineoplastic agent. It contains a dequalinium.
SMILES: CCCCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(/C)\\CCC=C(C)C)O
The molecule is a dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a neryl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It is a dihydroxybenzoic acid, a member of resorcinols, a polyketide, a diterpenoid and a phytocannabinoid. It derives from an olivetolic acid. It is a conjugate acid of a cannabinerolate.
SMILES: CSCCCCC(C(=O)O)NO
The molecule is an N-hydroxy-alpha-amino acid bearing a 5-thiahexyl substituent at the 2-position. It derives from a dihomomethionine. It is a conjugate acid of a N-hydroxydihomomethioninate.
SMILES: C/C=[N+](\\[O-])/[O-]
The molecule is a nitrogen oxoanion arising from deprotonation of the hydroxy group of nitroethane. It is a conjugate base of an aci-nitroethane.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)COS(=O)(=O)O)CO)O)COS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)COS(=O)(=O)O)O)O)O)O
The molecule is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, one of which (at the non-reducing end) is sulfated on O-6 while another of which is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.
SMILES: CCCCCCCCCCCCCC=O
The molecule is a long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander. It has a role as a bacterial metabolite and a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a tetradecane.
SMILES: CC(C)CCCCCCCCCCCC(=O)[C@H](CO)N
The molecule is a sphingoid that is 3-dehydrohexadecasphinganine substituted at position 15 by a methyl group. It is a sphingoid, an amino alcohol and a ketone. It is a conjugate base of a 3-dehydro-15-methylhexadecasphinganine(1+).
SMILES: C(CC(=O)O)C(=O)C(C(=O)O)N
The molecule is a 1,6-dicarboxylic acid compound having an amino substituent at the 2-position and an oxo substituent at the 3-position. It has a role as a human metabolite and a mouse metabolite. It is an amino dicarboxylic acid and an oxo dicarboxylic acid. It derives from an adipic acid.
SMILES: CC1=C[C@@H]([C@](C=C1)(C(=O)O)O)O
The molecule is the (1R,6S)-diastereomer of 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid. It is a conjugate acid of a (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid.
SMILES: C1=CC(=CC=C1C(=O)NCC(=O)O)O
The molecule is an N-acylglycine that is the 4-hydroxy derivative of hippuric acid. It has a role as a human blood serum metabolite. It derives from a N-benzoylglycine. It is a conjugate acid of a p-hydroxyhippurate.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)([O-])OP(=O)([O-])[O-])O
The molecule is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the three diphosphate OH groups of 2'-deoxy-5-(hydroxymethyl)cytidine 5'-diphosphate ; major species at pH 7.3. It derives from a dCDP(3-).
SMILES: C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)OC)OC2=O
The molecule is a gibberellin ester that is the methyl ester of gibberellin A9. It is a gibberellin ester, a lactone and a methyl ester. It derives from a gibberellin A9.
SMILES: CC1=CC2=C(C=C1C(=O)O)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
The molecule is a flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding carboxylic acid. It is a flavin mononucleotide, a ribitol phosphate and an aromatic carboxylic acid. It derives from a FMN. It is a conjugate acid of an 8-carboxy-8-demethylriboflavin 5'-phosphate(4-).
SMILES: CC[C@@H](CC(=O)O)O
The molecule is a 3-hydroxypentanoic acid in which the chiral centre at position 3 has S-configuration. It is a conjugate acid of a (S)-3-hydroxypentanoate. It is an enantiomer of a (R)-3-hydroxypentanoic acid.
SMILES: C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)[O-])O)O)O
The molecule is a flavonoid oxoanion that is the conjugate base of (+)-taxifolin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a (+)-taxifolin.
SMILES: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
The molecule is a 1,4-benzodiazepinone having phenyl and chloro substituents at positions 5 and 7 respectively; it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties but is used primarily in the treatment of anxiety. It has a role as a GABA modulator, an anxiolytic drug, an anticonvulsant, a sedative and a human metabolite. It is a 1,4-benzodiazepinone and an organochlorine compound.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O
The molecule is a linolenic acid with cis-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect. It has a role as a micronutrient, a nutraceutical and a mouse metabolite. It is an omega-3 fatty acid and a linolenic acid. It is a conjugate acid of an alpha-linolenate and a (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
SMILES: C([C@H]([C@H]([C@](COP(=O)(O)O)(C=O)O)O)O)O
The molecule is the 2(1)-phospho derivative of D-hamamelose. It derives from a D-hamamelose. It is a conjugate acid of a D-hamamelose 2(1)-phosphate(2-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside consisting of ascarylopyranose linked glycosidically to the alcoholic hydroxy group of (3R)-3-hydroxybutanoic acid. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (R)-3-hydroxybutyric acid. It is a conjugate acid of an ascr#11(1-).
SMILES: CC1(CC(=O)C2=C(O1)C=C(C3=C2C=C(C=C3O)O)O)O
The molecule is a naphtho-gamma-pyrone that is 3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one substituted by hydroxy groups at positions 3,6,7 and 9. It is a member of phenols, a naphtho-gamma-pyrone, a heptaketide and a cyclic hemiketal. It is a conjugate acid of a 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one(1-).
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C5=CN=CC=C5)C)C
The molecule is a sterol ester obtained by formal condensation of the 3-hydroxy group of abiraterone with the carboxy group of acetic acid. A prodrug that is converted in vivo into abiraterone. Used for treatment of metastatic castrate-resistant prostate cancer. It has a role as a prodrug, an antineoplastic agent and an EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor. It is a sterol ester and a member of pyridines. It derives from an abiraterone.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)([O-])[O-])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of lipid A-core. It is a conjugate base of a lipid A-core.
SMILES: C[C@H]([C@@H](C1=CC=CC=C1)O)[NH2+]C
The molecule is an organic cation obtained by protonation of the secondary amino function of (1R,2R)-pseudoephedrine; major species at pH 7.3. It is an enantiomer of a pseudoephedrine(1+).
SMILES: CCCCC/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is the (5Z,8Z,10E,14Z)-stereoisomer of 12-HETE. It has a role as a mouse metabolite. It is a conjugate acid of a 12-HETE(1-).
SMILES: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl
The molecule is a C-glycosyl comprising beta-D-glucose in which the anomeric hydroxy group is replaced by a 4-chloro-3-(4-ethoxybenzyl)phenyl group. Used (in the formo f its propanediol monohydrate) to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It is a C-glycosyl compound, an organochlorine compound and an aromatic ether.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O
The molecule is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-beta-D-glucosaminide. It derives from a 4-nitrophenol.
SMILES: C[C@@]12C[C@@]34C=CC(=O)[C@@]([C@@H]3[C@@H](O1)C[C@@H]2[C@H]4O)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O
The molecule is a polycyclic cage that is the methyl ester derivative of 11-hydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a secondary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
SMILES: C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3O)O)(CCCC2(C)C)C)OC(=O)C
The molecule is a labdane diterpenoid that is isolated from the fruits of Vitex agnus-castus. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a carbobicyclic compound, a labdane diterpenoid, a tertiary alcohol and a lactol.
SMILES: C(C(=O)C(=O)[O-])O
The molecule is a hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of 3-hydroxypyruvic acid. It has a role as a human metabolite. It derives from a pyruvate. It is a conjugate base of a 3-hydroxypyruvic acid.
SMILES: CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)C=C(C)C)OC)O)OC2=O
The molecule is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a chloro group at position 2, hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl groups at positions 1 and 6, a 3-methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, an aromatic ether, a member of depsidones, an enone, an organic heterotricyclic compound, a polyphenol, an organochlorine compound and an aromatic ketone.
SMILES: COC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O
The molecule is a L-tyrosine derivative that is the 3-methoxy derivative of L-dopa. It has a role as a human metabolite. It is a L-tyrosine derivative, a monomethoxybenzene and a non-proteinogenic L-alpha-amino acid. It derives from a L-dopa. It is a tautomer of a 3-O-methyldopa zwitterion.
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)[C@@H](CC4=CC=CC=C4)O)O
The molecule is an acyl-CoA(4-) that is the tetraanion of (R)-phenyllactoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (R)-phenyllactoyl-CoA.
SMILES: CC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-]
The molecule is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoic acid.
SMILES: C1CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3[O-])C(=O)C5=C(C4=O)C=C(C=C5O)O
The molecule is a phenolate anion obtained by deprotonation of the 8-hydroxy group of versicolorin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a versicolorin B.
SMILES: CC(C)[C@H]1CCC(=C)C=C1
The molecule is a beta-phellandrene in which the chiral centre has R configuration. It has a role as a plant metabolite. It is an enantiomer of a (+)-beta-phellandrene.
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](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)CO)O)O)OC)O)O
The molecule is an amino trisaccharide consisting of a 2-O-methyl-L-fucosyl residue at the non-reducing end linked (1->2) to an beta-D-galactosyl residue which is in turn linked (1->3) to an N-acetyl-alpha-D-galactosamine.
SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N
The molecule is a member of the class of indazoles that is linifanib in which the 2-fluoro-5-methylphenyl group has been replaced by a 2-methylphenyl group. A cell-permeable 3-aminoindazolylurea compound, it acts as a potent and ATP-competitive inhibitor of VEGFR2/KDR (IC50 = 3 nM) as well as Flt3 and cKit (IC50 = 4 to 20 nM). Shown to block VEGF-induced VEGFR2 phosphorylation in 3T3-murine fibroblasts in vitro. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of indazoles, a ring assembly, an aromatic amine and a member of phenylureas.
SMILES: CC[C@@H](/C=C/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)OO)OO
The molecule is a hydroperoxy fatty acid that is (10E,12Z,14E)-octadecatrienoic acid carrying two hydroperoxy substituents at positions 9 and 16 (the 9S,16S-diastereomer). It is a hydroperoxy fatty acid, a lipid hydroperoxide, a long-chain fatty acid, an octadecanoid and a trienoic fatty acid. It is a conjugate acid of a (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoate.