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]2C(=O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6C(=O)N)O[C@@H]7[C@@H]([C@H]([C@H](O[C@@H]7C(=O)N)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)C)O[C@@H]9[C@H]([C@@H]([C@H](O[C@H]9O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)N)O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)N)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)N)O[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H](C[C@@](O[C@@H]1[C@@H](CO)O)(C(=O)O)O)O)CO)CO)NC(=O)C)NC(=O)C)O)NC(=O)C)O)C)NC=O)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)C)NC=O)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)O)O)NC=O
The molecule is an amino oligosaccharide that is a branched tetradecasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc dodecasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N
The molecule is an organophosphate oxoanion obtained by deprotonation of two of the three diphosphate OH groups of adenosine 5'-diphosphate. It is a conjugate base of an ADP. It is a conjugate acid of an ADP(3-).
SMILES: C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC1=C(C=C(C=C1)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)Cl)O)C(=O)[O-])(C)[NH3+])O
The molecule is an organic cation obtained by deprotonation of the carboxy groups and protonation of the two free amino groups of chloroorienticin B. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a chloroorienticin B.
SMILES: C1=CC(=CC=C1[C@H](C(=O)[O-])[NH3+])O
The molecule is a D-alpha-amino acid zwitterion that is D-4-hydroxyphenylglycine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a D-4-hydroxyphenylglycine.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O
The molecule is anionic form of chondroitin D-glucuronate arising from deprotonation of the carboxylic acid groups of the repeating units; major species at pH 7.3. It is a conjugate base of a chondroitin D-glucuronate.
SMILES: C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]
The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of nitrilotriacetic acid. It is a NTA and a tricarboxylic acid trianion. It is a conjugate base of a nitrilotriacetate(2-).
SMILES: C/C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])OC(=O)C)C)C)/C=C/C=C(\\C)/C(/C=C/C(C)(C)O)OC.[Na+]
The molecule is an organic sodium salt that is the monosodium salt of globostellatic acid B. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate B(1-).
SMILES: CCCCNS(=O)(=O)C1=CC=CC=C1
The molecule is a sulfonamide that is benzenesulfonamide substituted by a butyl group at the nitrogen atom. It has been isolated from the plant Prunus africana and has been shown to exhibit antiandrogenic activity. It has a role as a neurotoxin and a plant metabolite.
SMILES: CC/C(=N\\OC/C=C/Cl)/C1=C(CC(CC1=O)CC(C)SCC)O
The molecule is an oxime O-ether resulting from the formal conversion ot the acyclic keto group of 5-[2-(ethylsulfanyl)propyl]-3-hydroxy-2-propionylcyclohex-2-en-1-one to the corresponding oxime with subsequent O-alkylation of the oxime by an (E)-3-chloroallyl group. It is used as a selective postemergence herbicide for the control of annual and perennial grasses in numerous crops, including alfalfa, celery, clover, conifers, cotton, cranberries, garlic, onions, ornamentals, peanuts, soybeans, strawberries, sugarbeet, sunflowers, and vegetables; the (-)-enantiomer has been reported to be more active than the (+)-enantiomer. It has a role as a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an organic sulfide, a cyclic ketone, an organochlorine compound, an oxime O-ether, a beta-diketone and an enol.
SMILES: C([C@@H]([C@H](C=O)OS(=O)(=O)[O-])O)C(=O)C(=O)[O-]
The molecule is an organosulfate oxoanion that is 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid in which a proton has been removed from both the carboxy and the sulfate group. It is an organosulfate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid.
SMILES: CCOC(CN1CCN(CC1)CC(C)C(=O)C2=CC=CC=C2)C3=CC=CC=C3
The molecule is a member of the class of piperazines in which the two amino hydrogens of piperazine are replaced by 2-benzoylpropyl and 2-ethoxy-2-phenylethyl groups. It has a role as a mucolytic. It is a N-alkylpiperazine, an ether and an aromatic ketone. It is a conjugate base of an eprazinone(2+).
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)[O-]
The molecule is an ultra-long-chain fatty acid anion that is the conjugate base of methoxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a mycolate, a branched-chain fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate acid of a methoxy mycolic acid.
SMILES: [O-][Mo](=O)(=O)[O-].[Na+].[Na+]
The molecule is an inorganic sodium salt having molybdate as the counterion. It has a role as a poison. It contains a molybdate.
SMILES: CC(C(C(=O)O)O)C(=O)O
The molecule is a dicarboxylic acid that is succinic acid carrying hydroxy and methyl substituents at positions 2 and 3 respectively It has a role as a human metabolite. It derives from a succinic acid. It is a conjugate acid of a 3-methylmalate(2-).
SMILES: C1=CC(=CC=C1CC[C@@H](CC/C=C/C2=CC=C(C=C2)O)O)O
The molecule is a diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a secondary alcohol.
SMILES: CC(C(=O)O)[NH3+]
The molecule is an alpha-amino-acid cation that is the conjugate acid of alanine. It has a role as a metabolite. It is a conjugate acid of an alanine.
SMILES: CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O)O)C)O)(C)O)C)C)O)C
The molecule is a macrolide that is erythronolide B having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a glycoside, a macrolide and a monosaccharide derivative. It derives from an erythronolide B.
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
The molecule is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1-methylurate anion.
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)OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)CO)CO)CO)O)O
The molecule is a trisaccharide derivative in which 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 trisaccharide derivative.
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)CO)O)NC(=O)C)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O
The molecule is a linear amino pentasaccharide comprising a (1->4), (1->3), (1->4), (1->3) sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4OS(=O)(=O)O)C)OS(=O)(=O)O
The molecule is an androstane sulfate that is 5alpha-androstan-3beta,17alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17alpha-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17alpha-diol disulfate anion and a 5alpha-androstane-3beta,17alpha-diol disulfate(2-).
SMILES: [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)[O-])O)O)O)C(=O)[O-])O)O
The molecule is a carbohydrate acid anion arising from deprotonation of both carboxy groups of 4-(alpha-D-galactopyranuronosyl)-D-galactopyranuronic acid; major species at pH 7.3. It is a carbohydrate acid anion, a dicarboxylic acid dianion and a digalacturonate. It is a conjugate base of an alpha-D-GalpA-(1->4)-D-GalpA.
SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)C
The molecule is an N-acetyl-L-amino acid that is L-isoleucine in which one of the nitrogens attached to the nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid, a L-isoleucine derivative and a N-acetylisoleucine. It is a conjugate acid of a N-acetyl-L-isoleucinate.
SMILES: C1=CC(=C(C=C1/C=C\\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
The molecule is a stilbenoid that is cis-3,5,3',4'-tetrahydroxystilbene substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a cis-3,5,3',4'-tetrahydroxystilbene.
SMILES: COS(=O)(=O)C
The molecule is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol. It has a role as an alkylating agent, a genotoxin, a carcinogenic agent, a mutagen and an apoptosis inducer.
SMILES: COC(=O)CCCCCO[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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
The molecule is a glycoside that consists of six beta-D-glucose residues all linked sequentially (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It has a role as an epitope. It is a glycoside, a hexasaccharide derivative and a methyl ester.
SMILES: C[NH+]=C(N)NCCC[C@@H](C(=O)[O-])[NH3+]
The molecule is the zwitterionic form of N(omega)-methyl-L-arginine in which the imino nitrogen has been protonated. It is a conjugate acid of a N(omega)-methyl-L-arginine zwitterion.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCCCC)O
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
SMILES: C[C@]12CC[C@@H]([C@@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)O)C(C)(C)O
The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 3, 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a tetrol and a pentacyclic triterpenoid.
SMILES: C1COP(=O)(NC1OO)N(CCCl)CCCl
The molecule is a phosphorodiamide that is the active metabolite of the nitrogen mustard cyclophosphamide. It has potent antineoplastic and immunosuppressive properties. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, a metabolite and a drug allergen. It is a phosphorodiamide, a nitrogen mustard, a peroxol and an organochlorine compound.
SMILES: CSCC[C@H](C(=O)O)N
The molecule is an optically active form of methionine having D-configuration. It is a methionine and a D-alpha-amino acid. It is a conjugate base of a D-methioninium. It is a conjugate acid of a D-methioninate. It is an enantiomer of a L-methionine. It is a tautomer of a D-methionine zwitterion.
SMILES: CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.O
The molecule is a hydrate, which is the hemihydrate form of the (S)-(-) (more active) enantiomer of timolol. It has a role as an antihypertensive agent, an anti-arrhythmia drug, a beta-adrenergic antagonist and an antiglaucoma drug. It contains a (S)-timolol (anhydrous).
SMILES: CN(C1=CC=CC(=C1F)C(=O)NC2=C(C=C(C=C2Br)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F)C(=O)C3=CC=CC=C3
The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-[benzoyl(methyl)amino]-2-fluorobenzoic acid with the amino group of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline. An insecticide that exhibits high larvicidal activity against Spodoptera litura and is effective against pests with resistance to cyclodienes and fipronil It has a role as an agrochemical and a GABA antagonist. It is a member of benzamides, a member of monofluorobenzenes, an organofluorine insecticide, a member of bromobenzenes and a member of (trifluoromethyl)benzenes.
SMILES: CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N
The molecule is a sphingoid that is the 3-keto analogue of sphingosine. It is an amino alcohol, an enone, a beta-hydroxy ketone and a sphingoid. It derives from a sphing-4-enine and a sphingosine.
SMILES: CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)C
The molecule is a glycosyloxyflavone that is 5,3',4'-trihydroxyflavone substituted by a beta-D-glucopyranosyloxy group at position 3 and a 2'',2''-dimethylpyrano ring fused across positions 7 and 8. Isolated from the leaves of Salix matsudana, it acts as a cyclooxygenase 2 inhibitor. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It is an extended flavonoid, a glycosyloxyflavone, a trihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative and a pyranochromane.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is an amino trisaccharide consisting of two alpha-D-mannopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp.
SMILES: CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3
The molecule is a furanochromone that is furo[3,2-g]chromen-5-one which is substituted at positions 4 and 7 by methoxy and methyl groups, respectively. Found in the toothpick-plant, Ammi visnaga. It has a role as a phytotoxin, an EC 1.1.1.37 (malate dehydrogenase) inhibitor, a vasodilator agent, an antihypertensive agent, an anti-inflammatory agent and a plant metabolite. It is a furanochromone, an aromatic ether and a polyketide.
SMILES: C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
The molecule is a beta-D-glucoside consisting of (R)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a beta-D-glucoside and a nitrile. It derives from a (R)-prunasin.
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N)O
The molecule is a tripeptide composed of L-threonine, L-aspartic acid, and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine, a L-aspartic acid and a glycine.
SMILES: CCN(C1=CC=CC=C1C)C(=O)/C=C/C
The molecule is an enamide resulting from the formal condensation of crotonic acid with N-ethyl-2-methylaniline. A colourless or pale yellow oily liquid, it is used in the treatment of pruritus (itching) by producing a counter-irritation: as it evaporates from the skin, it produces a cooling effect that diverts attention away from the itching. It has also been used as an acaricide in the treatment of scabies, though more effective drugs are usually preferred. It has a role as an antipruritic drug and a scabicide. It is an enamide and a tertiary carboxamide.
SMILES: C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)OS(=O)(=O)O)C(=O)O
The molecule is a member of the class of benzothiazoles that is Photinus luciferin in which the phenolic hydroxy group has been replaced by a sulfo group. Enzymatic derivative of firefly luciferin produced by luciferin sulfotransferase (LST) from luciferin with 3'-phosphoadenosine-5'-phosphosulfate (PAPS) as co-substrate. Not a substrate for firefly luciferase. Likely the in-vivo storage form of luciferin. It has a role as an animal metabolite. It is a 1,3-thiazolemonocarboxylic acid, a member of benzothiazoles, an imidothioate and an aryl sulfate. It derives from a Photinus luciferin. It is a conjugate acid of a firefly D-sulfoluciferin(2-).
SMILES: CO[C@H](CO)[C@@H]1[C@@H]([C@@H](C[C@@](O1)(C(=O)[O-])OCC=C)O)O
The molecule is the carbohydrate acid derivative anion formed from (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid by proton loss from the carboxy group. It is a conjugate base of an (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid.
SMILES: CCCN(CCC)C[C@H]1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4
The molecule is a pyridobenzodiazepine that acts as a selective antagonist of the muscarinic acetylcholine receptors. It has a role as a muscarinic antagonist. It is a pyridobenzodiazepine, a member of ureas, a member of piperidines and a tertiary amino compound.
SMILES: C[N+](C)(C)[C@@H](CC1=CC=CC=C1)C(=O)[O-]
The molecule is an L-phenylalanine derivative obtained by trimethylation of the amino function of L-phenylalanine. It is a phenylalanine betaine and a L-phenylalanine derivative. It is an enantiomer of a D-phenylalanine betaine.
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is an 3beta-sterol that is (22E)-ergosta-5,22-diene substituted by a hydroxy group at position 3beta. It is a phytosterol found in marine algae, fish, and rapeseed oil. It has a role as an EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor, a biomarker, a human metabolite, a plant metabolite, an animal metabolite, an algal metabolite, a sterol biosynthesis inhibitor and a marine metabolite. It is an ergostanoid, a 3beta-sterol and a member of phytosterols.
SMILES: CC(C)([C@H](C(=O)O)N)S
The molecule is an optically active form of penicillamine having D-configuration. Pharmaceutical form (L-form is toxic) of chelating agent used to treat heavy metal poisoning. It has a role as a chelator, an antirheumatic drug and a drug allergen. It is a penicillamine and a non-proteinogenic alpha-amino acid. It is an enantiomer of a L-penicillamine.
SMILES: C[C@@H](C(=O)C1=CC=CC=C1)NC
The molecule is a 2-methylamino-1-phenylpropan-1-one that has (S)-configuration. It is a conjugate base of a (S)-methcathinone(1+). It is an enantiomer of a (R)-methcathinone.
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-]
The molecule is a steroid sulfate oxoanion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3alpha,17beta-diol disulfate It is a conjugate base of a 5alpha-androstane-3alpha,17beta-diol disulfate.
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)CO)CO)O)O)O)O)O)O
The molecule is a trisaccharide consisting of an alpha-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic linkages. It derives from a beta-cellobiose and an alpha-D-galactose.
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@@H](CO)[C@@H](C5=C(C(=CC=C5)O)OC)O)OC
The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a furofuran, a member of phenols, a primary alcohol and a secondary alcohol.
SMILES: C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
The molecule is an optically inactive hexitol having meso-configuration. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite.
SMILES: CC1(C2=CC=CC=C2N(C1=O)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C
The molecule is a member of the class of oxindoles that is 1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-one in which the ethyl group has been substituted at position 2 by a 4-(p-fluorobenzoyl)piperidin-1-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has a role as a serotonergic antagonist and a receptor modulator. It is a member of monofluorobenzenes, an aromatic ketone, a member of piperidines, a member of oxindoles and a tertiary amino compound. It is a conjugate base of a LY-310762(1+).
SMILES: CC1=C(C=C(C=C1)N=C=S)N=C=S
The molecule is a toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has a role as a hapten.
SMILES: C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl
The molecule is a pentachlorobiphenyl in which the chlorines are located at the 3, 4, 5, 3', and 4' positions. It is a pentachlorobiphenyl and a trichlorobenzene.
SMILES: CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C=C(C=C4)O)O)C=CC(O2)(C)C)C
The molecule is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy, geminal methyl and a prenyl group at positions 5, 8, 2 and 12 respectively. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol.