jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1[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=CC(=O)NC3=O)O)O)O)O)NC=O
The molecule is an UDP-amino sugar. It has a role as an Escherichia coli metabolite. It derives from an UDP-4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of an UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-).
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
The molecule is a phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. It is a phosphatidylcholine 28:0 and a dodecanoate ester. It derives from a hexadecanoic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)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[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
The molecule is a linear mannopentaose consisting of five D-mannose residues joined sequentially via two beta(1->2) and two alpha(1->2) linkages with alpha anomeric configuration at the reducing end.
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[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](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
The molecule is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-).
SMILES: COC1=C(C=CC(=C1)/C=C/CO)O
The molecule is a phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring. It has a role as a monolignol, a mouse metabolite and a volatile oil component. It is a phenylpropanoid and a member of guaiacols. It derives from an (E)-cinnamyl alcohol.
SMILES: O.O.[O-][Mo](=O)(=O)[O-].[Na+].[Na+]
The molecule is a hydrate that is the dihydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).
SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O
The molecule is a monomethoxybenzene that is the N,N-didesmethyl derivative of venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monomethoxybenzene, an amino alcohol, a member of cyclohexanols and a primary amino compound.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
The molecule is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as arachidonoyl. It has a role as a human metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
SMILES: C1=CC=C(C=C1)C(=O)NCC2=C(C(=CC(=C2Cl)Cl)Cl)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
The molecule is a member of the class of benzamides obtained by the formal condensation of 2-(aminomethyl)-3,4,6-trichlorophenol and benzoic acid. The carboxamide is further esterified at the phenolic hydroxy group by 4-nitrobenzoic acid. It is a C-nitro compound, a benzoate ester, a member of benzamides and a trichlorobenzene. It derives from a 4-nitrobenzoic acid, a 2-(aminomethyl)-3,4,6-trichlorophenol and a benzoic acid.
SMILES: CCCCCCCCCCCCCCCCCC=C
The molecule is an unbranched nineteen-carbon alkene with one double bond between C-1 and C-2. It has a role as a plant metabolite and a bacterial metabolite.
SMILES: C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C
The molecule is a tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2. It is a tetracyclic triterpenoid and a cyclic terpene ketone.
SMILES: CCCCCCCCCCCCCCCCCC
The molecule is a straight-chain alkane carrying 18 carbon atoms. It has a role as a bacterial metabolite and a plant metabolite.
SMILES: CC(C)C(C(C(=O)OC)O)C(=O)O
The molecule is a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It is a dicarboxylic acid monoester and a methyl ester. It derives from a succinic acid. It is a conjugate acid of a 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(CNC1=CC=CC=C1)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC
The molecule is a carboxylic ester that is a modified acyl glycerol with oleoyl and linolenoyl entities at C-1 and C-2, respectively, and an aniline moiety at C-3. It derives from an oleic acid, a PAP and an alpha-linolenic acid.
SMILES: CC1=NC=C(N1CC(CCl)O)[N+](=O)[O-]
The molecule is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiprotozoal drug, an antiinfective agent, an antibacterial drug, an antitrichomonal drug and an epitope. It is a member of imidazoles, a C-nitro compound, a secondary alcohol and an organochlorine compound.
SMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)[O-].[Na+]
The molecule is an organic sodium salt having amfenac(1-) as the counterion. It has a role as a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains an amfenac(1-).
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CCCC(=O)O
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of N-glutaryl-L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a L-phenylalanine derivative.
SMILES: C1=C(OC(=C1)C(=O)[O-])C(O)O
The molecule is a furancarboxylate that is the conjugate base of 5-(dihydroxymethyl)-2-furoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-(dihydroxymethyl)-2-furoic acid.
SMILES: CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl.Cl
The molecule is a hydrochloride salt that is obtained by reaction of buclizine with 2 equivalents of hydrogen chloride. It has a role as a central nervous system depressant, a local anaesthetic, a histamine antagonist, a cholinergic antagonist and an antiemetic. It contains a buclizine(2+).
SMILES: CC(CCCCCCCCCCCCCCCCCC(=O)[O-])O
The molecule is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 19-hydroxyicosanoic acid. The major species at pH 7.3 It is an (omega-1)-hydroxy fatty acid anion and a hydroxy fatty acid anion 20:0. It is a conjugate base of a 19-hydroxyicosanoic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)NC(=O)C4(COC(=N4)C5=CC=CC=C5O)C)O
The molecule is a carboxylic ester-lactam that is a synthetic DDM (didehydroxymycobactin)-like lipopeptide. It is a member of 1,3-oxazoles, a carboxylic ester, a lactam and a hydroxamic acid.
SMILES: CCC(=O)OP(=O)([O-])[O-]
The molecule is dianion of propanoyl phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a propanoyl phosphate.
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 a leukotriene that is 10,11-dihydroleukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a secondary alcohol, an aldehyde hydrate, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4.
SMILES: C1C[NH+]=C(N[C@H]1[C@@H](C(=O)[O-])[NH3+])N
The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (2S,3R)-capreomycidine. It is a conjugate acid of a (2S,3R)-capreomycidine.
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
The molecule is an androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. It is a metabolite of dehydroepiandrosterone. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 3alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid and a C19-steroid. It derives from a hydride of a 5alpha-androstane.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O
The molecule is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and linoleoyl respectively. It is a diacylglycerol 36:3 and a 1,3-diglyceride. It derives from an oleic acid and a linoleic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)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[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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
The molecule is a (1->3)-beta-D-glucan consisting of 12 glucosyl residues linked in a linear sequence. It is an oligosaccharide and a (1->3)-beta-D-glucan.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: C[C@@H](C(=O)CC(=O)C(=O)O)O
The molecule is a ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, while those at positions 2 and 4 have been oxidised to the corresponding ketones. It has a role as a bacterial metabolite. It is a hexonic acid and a ketoaldonic acid. It derives from a rhamnonic acid. It is a conjugate acid of a 2,4-didehydro-3-deoxy-L-rhamnonate.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyuridine phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dUDP(3-).
SMILES: O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2]
The molecule is a hydrate composed of cadmium sulfate and water in a 3:8 ratio. It is a hydrate and a cadmium salt. It contains a cadmium sulfate.
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6
The molecule is a dicarboximide having an exo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It is a weak axin stabilizer, an analogue of IWR-1-endo. It has a role as an axin stabilizer. It is a dicarboximide and a bridged compound.
SMILES: CC(=O)N[C@@H](CCCC(=O)OP(=O)([O-])[O-])C(=O)[O-]
The molecule is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy and phosphate OH groups of N-acetyl-L-2-aminoadipic acid 6-phosphate; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and an organophosphate oxoanion. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid 6-phosphate.
SMILES: CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O
The molecule is a quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 14 and 15 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a pentol, a quassinoid, an organic heteropentacyclic compound and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.
SMILES: COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC(=C(C=C3O)OC)OC
The molecule is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from the aerial parts of Mimosa diplotricha. It has a role as a metabolite and a plant metabolite. It is a trimethoxyflavone and a monohydroxyflavone. It derives from a flavone.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3alpha,7alpha,12beta stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate.
SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N
The molecule is a seven amino acid oligopeptide fragment of the human milk protein, beta-casein. It is an inhibitor of pancreatic elastase, 5-HT2-serotonin receptors, mu-opioid receptors and delta-opioid receptors. It has a role as a mu-opioid receptor antagonist, a delta-opioid receptor antagonist, a serotonergic antagonist, a human metabolite and an EC 3.4.21.36 (pancreatic elastase) inhibitor. It is a conjugate acid of a beta-casomorphin-7 (human)(1-).
SMILES: C=C(CC(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid dianion that results from the deprotonation of both of the carboxylic acid groups of itaconic acid. It has a role as a human metabolite, a fungal metabolite and a Saccharomyces cerevisiae metabolite. It derives from a succinate(2-). It is a conjugate base of an itaconic acid.
SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)[O-])O
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid. It is a conjugate base of a mycophenolic acid.
SMILES: CC(=O)OC/C=C/C1=CC=C(C=C1)OC(=O)C
The molecule is an acetate ester that is a diester obtained by the formal condensation of the two hydroxy groups of trans-p-coumaryl alcohol with two molecules of acetic acid respectively. It derives from a trans-p-coumaryl alcohol.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (24R)-2-methylpentacosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and a monocarboxylic acid.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
SMILES: CC(C)C[C@@H]1C2=C(C(=C(C(=C2O[C@@H]3[C@@]1(CC[C@@]4([C@H]3[C@@H](CCC4=C)C(=C)C)O)C)C=O)O)C=O)O
The molecule is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of benzaldehydes, a cyclic ether, an organic heterotetracyclic compound, a member of resorcinols and a tertiary alcohol.
SMILES: CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)C
The molecule is a steroid ester that is the 3-acetyl derivative of gitoxigenin. It is a 14beta-hydroxy steroid, a 16beta-hydroxy steroid and a steroid ester. It derives from a gitoxigenin.
SMILES: C1=CC(=C(C=C1C(=O)O)O)[O-]
The molecule is a dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions. It derives from a benzoate. It is a conjugate base of a 3,4-dihydroxybenzoic acid.
SMILES: C[C@@](CCOP(=O)(O)O)(CC(=O)O)O
The molecule is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 5. It has a role as a mouse metabolite. It is a carboxyalkyl phosphate and a primary alcohol. It derives from a mevalonic acid. It is a conjugate acid of a (R)-5-phosphonatomevalonate(3-).
SMILES: CCCCCCCCCCCCCCCCCCCCC(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
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybehenoyl-CoA. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxybehenoyl-CoA.
SMILES: CC(=O)N[C@H](CCSC)C(=O)O
The molecule is an N-acetyl-D-amino acid in which the amino acid is D-methionine. It is a D-methionine derivative, a N-acetyl-D-amino acid and a N-acetylmethionine. It is a conjugate acid of a N-acetyl-D-methionine(1-). It is an enantiomer of a N-acetyl-L-methionine.
SMILES: CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C
The molecule is a phosphoramidate ester, an organophosphate insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an acaricide. It derives from a 4-(methylsulfanyl)-m-cresol.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C
The molecule is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid.
SMILES: COC(=O)CCSCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O
The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre. It is a glycoside, a carbohydrate acid ester, an aliphatic sulfide, a trisaccharide derivative and a methyl ester.
SMILES: CC(C=C)(C(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is a peptide anion obtained by deprotonation of the the three carboxy groups and protonation of the amino group of S-(2-carboxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione.
SMILES: CC(C)C(C)C(C)C[C@@](C)(C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O
The molecule is a 3beta-hydroxy steroid consisting of 23,24-dimethylcholest-16-ene substituted by hydroxy groups at positions 3, 5, 6 and 20 (the 3beta,5alpha,6beta,20S stereoisomer). Isolated from the soft coral Sarcophyton trocheliophorum, it exhibits cytotoxic activity against human cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a 5alpha-hydroxy steroid, a 3beta-hydroxy steroid, a 6beta-hydroxy steroid and a 20-hydroxy steroid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)NC(=O)[C@H](CS)[NH3+])O)O)O
The molecule is conjugate acid of 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside arising from protonation of the amino acid nitrogen. It is a conjugate acid of a 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside.
SMILES: C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OS(=O)(=O)O)C(=O)O
The molecule is a member of the class of naphthalenes that is naproxen in which the methoxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite and a fungal xenobiotic metabolite. It is an aryl sulfate, a member of naphthalenes and a monocarboxylic acid. It derives from a naproxen. It is a conjugate acid of a desmethylnaproxen sulfate anion.
SMILES: C1[C@H]([C@@H]([C@H](OC1O)COP(=O)([O-])[O-])O)O
The molecule is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of 2-deoxy-D-glucopyranose 6-phosphate; major species at pH 7.3. It is a conjugate base of a 2-deoxy-D-glucopyranose 6-phosphate.
SMILES: C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Br-]
The molecule is the bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a clidinium. It derives from a benzilic acid and a 3-quinuclidinol.
SMILES: C1=C(OC(=C1)C(=O)O)C=O
The molecule is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a formyl group. It is a furoic acid, an arenecarbaldehyde and an aldehydic acid. It is a conjugate acid of a 5-formyl-2-furoate.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is a peptide anion that is the conjugate base of gamma-Glu-Trp, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Trp.
SMILES: C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
The molecule is a tetrahydroxyflavone that is 7-hydroxyflavonol bearing two additional hydroxy substituents at positions 2' and 5. It is a tetrahydroxyflavone and a 7-hydroxyflavonol.
SMILES: CC1=CC(=CC(=C1C2=C(C3=C(C=C2N)OC4=CC(=O)C=C(C4=N3)C)C)O)O
The molecule is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional amino and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectively. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a plant metabolite, a food colouring and a histological dye. It is a phenoxazine, a member of resorcinols, an aromatic amine and a cyclic ketone.
SMILES: CCCCC/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)[O-]
The molecule is an icosatrienoate that is the conjugate base of (5Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z)-icosatrienoic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a ceramide 1-phosphate that is the N-hexadecanoyl (palmitoyl) derivative of sphingosine. It derives from a sphingosine and a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylsphingosine 1-phosphate(2-).
SMILES: CC/C=C/C(=O)C
The molecule is an enone that is hex-3-ene in which the methylene hydrogen atoms at position 2 have been replaced by an oxo group. It has a role as a plant metabolite. It is an enone, a methyl ketone and a volatile organic compound.
SMILES: C1=CC=C(C(=C1)[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
The molecule is a beta-D-galactoside having a 2-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-galactoside and a C-nitro compound. It derives from a 2-nitrophenol.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC(=C(C=C2)Cl)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having a 4-O-(3,4-dichlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.