jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]
The molecule is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.
SMILES: CCCCCCCCCCCCN=C(N)N.CC(=O)O
The molecule is an acetate salt resulting from the reaction of equimolar amounts of 1-dodecylguanidine and acetic acid. It is used as a fungicide to control black spot and foliar diseases on apples, pears, peaches, nectarines and strawberries. It has a role as an antibacterial agent and an antifungal agrochemical. It is an acetate salt and an aliphatic nitrogen antifungal agent. It contains a 1-dodecylguanidine(1+).
SMILES: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC
The molecule is a trimethoxyflavone that is the 5,6,7-trimethyl ether derivative of baicalein. It has been isolated from the plant Callicarpa japonica and has been shown to exhibit antiviral activity. It has a role as a plant metabolite and an anti-HSV-1 agent. It derives from a baicalein.
SMILES: CCCCCCCCCCCCCCCCCC(CC(=O)[O-])O
The molecule is a hydroxy fatty acid anion that is the conjugate base of 3-hydroxyicosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a 3-hydroxy fatty acid anion and a hydroxy fatty acid anion 20:0. It derives from an icosanoate. It is a conjugate base of a 3-hydroxyicosanoic acid.
SMILES: CN1C=NC(=C1C(=N)[Se])N
The molecule is a member of the class of imidazoles bearing methyl, amino and selenocarboxamido substituents at positions 1, 4 and 5 respectively. It is a member of imidazoles, an aromatic amine and an organoselenium compound.
SMILES: CC1=CN(C2=CC(=C3C(=C12)C=C(N3)C(=O)N4CCC5=C6C=C(NC6=C(C(=C54)O)OC)C(=O)SC)O)C(=O)C7=CC8=CC(=C(C=C8N7)OC)O
The molecule is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356. It has a role as a bacterial metabolite. It is an aromatic amide, an aromatic ether, a member of hydroxyindoles, a polyphenol, a pyrroloindole and a thioester.
SMILES: COC1=CC=C(C=C1)CCCOC(C[N+]2=CNC=C2)C3=CC=C(C=C3)OC
The molecule is an organic cation obtained by protonation of the imidazole group of SKF-96365 free base. It is a conjugate acid of a SKF-96365. free base.
SMILES: C(CC[C@@H]1[C@@H](NC(=O)N1)CS)CCC(=O)O
The molecule is a member of the class of imidazolidinones that is dethiobiotin carrying a mercapto substituent at position 9. An intermediate in the biosynthesis of biotin. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid, a member of ureas, an imidazolidinone and a thiol. It derives from a (4R,5S)-dethiobiotin.
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[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)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O
The molecule is a branched twelve-membered oligosaccharide phosphate consisting of three galactose residues, two glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470.
SMILES: C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N
The molecule is a diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis. It has a role as a human metabolite and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a diiodotyrosine. It is a conjugate acid of a 3,5-diiodo-L-tyrosinate(1-).
SMILES: C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)C3=C(C=C(C=C3C)O)O)(C)O
The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy and methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 6.Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antineoplastic agent, an antibacterial agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of resorcinols, a tertiary alcohol, a member of isochromenes and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O
The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
SMILES: C1=CC=C(C=C1)CCC(=O)CCO
The molecule is a beta-hydroxy ketone that is pentan-3-one with a hydroxy group at position 1 and a phenyl group at position 5. Isolated from the edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress-dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a beta-hydroxy ketone and a primary alcohol.
SMILES: C1=C(NC=N1)/C=C/C(=O)[O-]
The molecule is an monocarboxylic acid anion that is the conjugate base of urocanic acid. It has a role as a human metabolite. It is a conjugate base of a urocanic acid.
SMILES: C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a monocarboxylic acid anion that is the conjugate base of 7-deoxyloganic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-deoxyloganic acid.
SMILES: C1=C(C(=C(N=C1Cl)C(=O)O)Cl)N
The molecule is an organochlorine pesticide having a 3,6-dichlorinated 4-aminopicolinic acid structure. It has a role as a herbicide. It is an organochlorine pesticide, a member of pyridines and an aromatic amine. It derives from a picolinic acid.
SMILES: C1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
The molecule is a tetrahydroxyflavan in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It has a role as a plant metabolite. It derives from a hydride of a (2S)-flavan.
SMILES: CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F
The molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a member of piperidines, an organofluorine compound and a monocarboxylic acid amide.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-linoleoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-linoleoyl-sn-glycerol.
SMILES: CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4
The molecule is a carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol. It has a role as a parasympatholytic, a muscarinic antagonist and an antispasmodic drug. It is a member of piperidines, a member of flavones, a carboxylic ester and a tertiary amino compound. It derives from a 3-methylflavone-8-carboxylic acid and a 2-(piperidin-1-yl)ethanol. It is a conjugate base of a flavoxate(1+).
SMILES: CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN.C(=O)(C(=O)O)O
The molecule is an oxalate salt obtained by reaction of 5-nonyloxytryptamine with one equivalent of oxalic acid. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has a role as a serotonergic agonist. It contains a 5-nonyloxytryptaminium(1+).
SMILES: CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified asas (1Z)-octadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: COC1=CC2=C(C=C1)NC(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a beta-D-glucoside derived from 2-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine. It has a role as a mouse metabolite and a rat metabolite. It is a beta-D-glucoside, a benzoxazine, an aromatic ether and a monosaccharide derivative. It derives from a HBOA.
SMILES: C1=CC=C(C(=C1)C2=CC(=C(C=C2)F)F)NC(=O)C3=NC=CN=C3C(F)(F)F
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of pyrazine-2-carboxylic acid with the amino function of 3',4'-difluoro[1,1'-biphenyl]-2-amine. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a member of pyrazines, a member of biphenyls, a difluorobenzene and an organofluorine pesticide.
SMILES: CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C.Cl
The molecule is a hydrochloride salt resulting from the reaction of equimolar quantities of oxymetazoline and hydrogen chloride. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used to relieve nasal congestion. It has a role as an alpha-adrenergic agonist, a nasal decongestant, a sympathomimetic agent and a vasoconstrictor agent. It contains an oxymetazoline(1+).
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)[O-])O)[O-]
The molecule is a flavonoid oxoanion arising from deprotonation of the 7-hydroxy and sufo groups of quercetin 3-sulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3-sulfate.
SMILES: COC(=O)C1=CC(=C(C(=C1)O)O)O
The molecule is a gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties. It has a role as a plant metabolite, an anti-inflammatory agent and an antioxidant.
SMILES: OP1(=O)OP(=O)(OP(=O)(O1)O)O
The molecule is the cyclic anhydride of triphosphoric acid. It is a phosphorus oxoacid, an inorganic heterocyclic compound and a cyclic phosphorus acid anhydride. It is a conjugate acid of a cyclotriphosphate(3-).
SMILES: CC(C)C12CCC(O1)(CC2)C
The molecule is an oxabicycloalkane consisting of p-menthane with an epoxy bridge across positions 1 and 4. It has a role as a plant metabolite, a fumigant insecticide and a central nervous system depressant. It is a cineole and an oxabicycloalkane.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O
The molecule is an aminodisaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been glycosylated by an alpha-L-threo-hex-4-enopyranosiduronic acid group. It is an amino disaccharide and an oligosaccharide sulfate.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C.CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C.OS(=O)(=O)O
The molecule is a peptide sulfate salt obtained by combining leupeptin with 0.5 molar equivalents of sulfuric acid. It has a role as a calpain inhibitor, a cathepsin B inhibitor, an EC 3.4.21.4 (trypsin) inhibitor and a serine protease inhibitor.
SMILES: CCCCCCCCCCCCCC(C(=O)O)O
The molecule is a 2-hydroxy fatty acid that is pentadecanoic acid substituted by a hydroxy group at position 2. It has a role as a fungal metabolite. It derives from a pentadecanoic acid.
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)CO)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)O)NC(=O)C)O)O)NC(=O)C)O)O)O
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.
SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC
The molecule is a benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine. It has a role as a herbicide and a cellulose synthesis inhibitor. It is a member of isoxazoles and a member of benzamides.
SMILES: CC\\1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)C=O)C)C=C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)O
The molecule is a linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is a linear tetrapyrrole, a dicarboxylic acid, an arenecarbaldehyde and an aromatic ketone. It is a conjugate acid of a mycobilin a(2-).
SMILES: CC1=C2CC(=O)OC(C2=CC[C@]3([C@H]1C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C
The molecule is a meroterpenoid found in Penicillium rubrum. It has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor, an antineoplastic agent and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a tertiary alcohol, a methyl ester, a beta-diketone and a tertiary alpha-hydroxy ketone.
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
The molecule is a 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 3, 4 and 6 and the two diphospho groups at positions 1 and 5. It derives from a myo-inositol.
SMILES: CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3
The molecule is a dithioloquinoxaline that results from the formal condensation of 6-methylquinoxaline-2,3-dithiol with phosgene. It has been used as a fungicide and acaricide for the control of mites and powdery mildew on citrus, vegetables, and walnuts, but is not approved for use in the EU. It has a role as an agrochemical. It is a quinoxaline acaricide, a quinoxaline antifungal agent and a dithioloquinoxaline.
SMILES: CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is a iridoid monoterpenoid glycoside isolated from Galium verum. It has a role as a metabolite. It is an iridoid monoterpenoid, a beta-D-glucoside, a monosaccharide derivative, an acetate ester and a gamma-lactone.
SMILES: CC/C=C\\C[C@H]1/C(=C/C=C\\CCCCCCCC(=O)O)/O1
The molecule is an octadecanoid that is (9Z,11Z,15Z)-octadecatrienoic acid having an epoxy group located across positions 12 and 13. It is an octadecanoid, a long-chain fatty acid, a polyunsaturated fatty acid and an epoxy fatty acid. It is a conjugate acid of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoate.
SMILES: C1=CC(=CC=C1CC(=O)C(=O)O)O
The molecule is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite. It is an oxo carboxylic acid and a member of phenols. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)pyruvate.
SMILES: C1=CC(=CC=C1C(C(=O)/C=C\\C(=C(\\C(=O)O)/[O-])\\Cl)C(Cl)(Cl)Cl)Cl
The molecule is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a mouse metabolite. It derives from an octa-2,4-dienoate.
SMILES: CCCCCCCCCCC[C@H](CC(=O)O)O
The molecule is a 3-hydroxytetradecanoic acid that has R configuration at position 3. It plays an intermediate role in fatty acid biosynthesis. It is a 3-hydroxytetradecanoic acid and a (3R)-3-hydroxy fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a (R)-3-hydroxytetradecanoate. It is an enantiomer of a (S)-3-hydroxytetradecanoic acid.
SMILES: CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C([C@H](C[C@H]2C(=C)C)O)C)O
The molecule is a hydroxy-cannabidiol that is cannabidiol in which the 6-pro-S hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP2C19 and CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, a member of resorcinols, an olefinic compound and a secondary alcohol.
SMILES: C1CCN(C(C1)C(=O)O)O
The molecule is an N-hydroxy-alpha-amino-acid resulting from the formal N-hydroxylation of the amino group of piperidine-carboxylic acid (pipecolic acid). It is a N-hydroxy-alpha-amino-acid and a piperidinemonocarboxylic acid. It derives from a pipecolic acid.
SMILES: CCCC(C(=O)O)O
The molecule is a 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group. It has a role as an algal metabolite. It derives from a valeric acid. It is a conjugate acid of a 2-hydroxypentanoate.
SMILES: C1=CC(=CC=C1/C=C/C(=O)O)[O-]
The molecule is a coumarate that is the conjugate base of 4-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 4-coumaric acid.
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)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@@H](C(O4)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)CO)O)O)O)O)O
The molecule is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->3), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->3) a fifth D-mannose residue.
SMILES: CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)O)C3=CC(=C(C=C3)N)S(=O)(=O)O)C=C(C1=N)S(=O)(=O)O
The molecule is an arenesulfonic acid that is 3-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]-6-iminocyclohexa-1,4-diene-1-sulfonic acid in which the hydrogens ortho to the amino functions are replaced by phenyl groups. The disodium salt is the biological stain 'acid fuchsin'. It is an arenesulfonic acid, an imine and a primary arylamine. It is a conjugate acid of an acid fuchsin(2-).
SMILES: C1=C(C=C(C(=C1O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O
The molecule is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 4'. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from an alpha-D-glucose.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N=C(NC2=O)N
The molecule is a purine ribonucleoside 2'-monophosphate having guanine as the nucleobase. It has a role as an EC 3.1.27.3 (ribonuclease T1) inhibitor. It is a conjugate acid of a guanosine 2'-monophosphate(2-).
SMILES: CC(C1=NC(=NC(=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C2=CC=C(C=C2)F)N(S(=O)(=O)C)C)C.CC(C1=NC(=NC(=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C2=CC=C(C=C2)F)N(S(=O)(=O)C)C)C.[Ca+2]
The molecule is an organic calcium salt that is the hemicalcium salt of rosuvastatin. It has a role as an anti-inflammatory agent, a CETP inhibitor and a cardioprotective agent. It is an organic calcium salt and a N-acyl-15-methylhexadecasphinganine-1-phosphoethanolamine. It contains a rosuvastatin(1-).
SMILES: C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O)O)OC)C(=O)O
The molecule is a monosaccharide derivative that is beta-D-glucopyranose having a methyl group at the 3-position and a 1-carboxyethylidene group masking the 4-and 6-positions. It derives from a beta-D-glucose.
SMILES: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)C(=O)O
The molecule is a dipeptide that is glutathione in which the amino group on the glutamyl residue has been replaced by an oxo group. It derives from a glutathione. It is a conjugate acid of a N-(4-oxoglutaryl)-L-cysteinylglycine(2-).
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)COP(=O)(O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COP(=O)(O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O)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 N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-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 of lipid + core region and three [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeats (where P-6 is a phosphodiester bridge and GroA is glyceric acid). It is a glycosylglycerol derivative and a lipoteichoic acid. It derives from a 1,2-ditetradecanoyl-sn-glycerol.
SMILES: C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O
The molecule is a dihydroxyanthraquinone that is anthracene substituted by hydroxy groups at C-3 and C-7 and oxo groups at C-9 and C-10. It has a role as an antimutagen and a plant metabolite. It derives from a hydride of an anthracene.
SMILES: CCC[NH+]1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.O.[Cl-]
The molecule is the monohydrate form of (S)-ropivacaine hydrochloride. It has a role as a local anaesthetic. It contains a (S)-ropivacaine hydrochloride (anhydrous).
SMILES: C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
The molecule is a member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. It has a role as a plant metabolite, a hepatoprotective agent and an anti-inflammatory agent. It is a member of chalcones, a beta-D-glucoside, a monosaccharide derivative and a member of phenols. It derives from a trans-chalcone.
SMILES: C1C[C@H](C[NH2+]C1)C(=O)[O-]
The molecule is the zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of (R)-nipecotic acid. It is a tautomer of a (R)-nipecotic acid.
SMILES: C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
The molecule is a bile acid salt that is the sodium salt of glycodeoxycholic acid. It has a role as a human metabolite. It is a bile acid salt and an organic sodium salt. It contains a glycodeoxycholate.
SMILES: C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N
The molecule is a dithioacetal consisting of two molecules of L-cysteine joined via their sulfanyl groups to methylene. It has a role as a plant metabolite and a toxin. It is a dithioacetal, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid.