jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)OS(=O)(=O)O)O)O
The molecule is an amino disaccharide that consists of 6-O-sulfo-N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
SMILES: C1C(OC(=O)C2=C1C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O
The molecule is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a member of phenols, a monosaccharide derivative and a beta-D-glucoside. It derives from a hydrangenol.
SMILES: C1=CC(=CC=C1C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
The molecule is a benzoate ester obtained by the formal condensation of 6''-hydroxy group of quercetin 3-O-beta-D-galactopyranoside with the carboxy group of 4-hydroxybenzoic acid. It has a role as a plant metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a quercetin O-glycoside, a tetrahydroxyflavone and a benzoate ester. It derives from a quercetin 3-O-beta-D-galactopyranoside and a 4-hydroxybenzoic acid.
SMILES: C[C@@]12CC(=O)O[C@@]13[C@@](C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C\\6/[C@H]([C@](/C(=C/C(=N3)[C@H]2CCC(=O)O)/N6)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)O
The molecule is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring. It is a conjugate acid of a precorrin-3B(7-) and a precorrin-3B(6-).
SMILES: CCCCCCCCCCCCCCCC(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooctadecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a 3-oxooctadecanoic acid. It is a conjugate acid of a 3-oxooctadecanoyl-CoA(4-).
SMILES: CC(=O)OC1=C(C=C2C(C3=CC(=C(C=C3OC2=C1)OC(=O)C)Cl)C4=C(C=CC(=C4)CCl)C(=O)OC(=O)C)Cl
The molecule is a member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent para to the anhydride function. It is an acetate ester, an acyclic carboxylic anhydride, an organochlorine compound and a member of xanthenes. It derives from a fluorescein.
SMILES: C/C/1=C\\CC[C@@]2([C@@H](O2)CC(/C=C/C1=O)(C)C)C
The molecule is a sesquiterpenoid that is the 2, 3-epoxy derivative of zerumbone. Isolated from Zingiber zerumbet, it exhibits inhibitory activity against nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a cyclic ketone, an enone and an epoxide. It derives from a zerumbone. It derives from a hydride of an alpha-humulene.
SMILES: C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl
The molecule is a member of the class of chloroethanes that is ethane in which all the hydrogens are replaced by chloro groups. It has a role as a carcinogenic agent and a refrigerant. It is a chlorocarbon and a member of chloroethanes.
SMILES: C[C@](CC(=O)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)O
The molecule is a 3-hydroxy-3-methylglutaryl-CoA where the 3-hydroxy-3-methylglutaryl component has (S)-configuration. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy-3-methylglutaryl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxy-3-methylglutaryl-CoA(5-).
SMILES: CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O
The molecule is 3-(Propan-2-ylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 4-acetoxy-2,3,5-trimethylphenoxy group. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug. It is a propanolamine, an acetate ester, an aromatic ether and a secondary amino compound.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)N
The molecule is a tripeptide composed of L-phenylalanine, L-aspartic acid, and L-cysteine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-aspartic acid and a L-cysteine.
SMILES: C1[C@H]([C@@H]([C@H]([C@H]1O)C/C=C\\CCCC(=O)O)CCC(=O)CCCCC(=O)O)O
The molecule is a member of the class of prostaglandins Falpha that is 15-oxo-prostaglandin F2alpha in which the methyl group has been oxidised to the corresponding carboxylic acid and in which the double bond at positions 13-14 has been reduced to a single bond. It has a role as a metabolite. It is a prostaglandins Falpha, an oxo dicarboxylic acid and a ketone. It derives from a 15-oxoprostaglandin F2alpha.
SMILES: C1=C(NC=N1)CC(=O)[O-]
The molecule is conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an imidazol-4-ylacetic acid.
SMILES: C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)([O-])[O-].O=[W]=O
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of WO2-molybdopterin cofactor. It is a conjugate base of a WO2-molybdopterin cofactor.
SMILES: CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3NC1=O
The molecule is a member of the class of dibenzoazepines that is the amide formed from formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid with the amino group of (7S)-7-amino-5,7-dihydrodibenzo[b,d]azepin-6-one. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dibenzoazepine, a lactam, an organofluorine compound and a dicarboxylic acid diamide.
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)CCCN)O
The molecule is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 4-aminobutanoic acid. It derives from a butyryl-CoA and a gamma-aminobutyric acid. It is a conjugate acid of a 4-aminobutanoyl-CoA(3-).
SMILES: C/C=C(\\C)/[C@@H]1C=C[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@@H]1/C(=C/3\\C(=O)[C@H](NC3=O)C[C@@](C)(C(=O)O)O)/O)C)C
The molecule is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has a role as a Chaetomium metabolite and a chemokine receptor 5 antagonist. It is a carbobicyclic compound, an enol, a monocarboxylic acid, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes.
SMILES: CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
The molecule is a taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a secondary alcohol, a benzoate ester, a tertiary alcohol and a taxane diterpenoid.
SMILES: C1CC(=O)N(C1)C(CF)F.C1=C(N=NN1C(CF)F)CNC(=O)CCCC(=O)NCCCCCCCCO[C@@H]2[C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O.C(C(O)F)F
The molecule is a copolymer of beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-Darabinofuranosyl-(1->5)-alpha-D-arabinofuranoside and copovidone and comprised of N-(2-{[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl]oxy}octyl)-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide, vinyl alcohol and N-vinyl-2-pyrrolidone units. It contains a N-octyl-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide-functionalised copovidone group. It derives from a copovidone macromolecule and a beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf.
SMILES: COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O
The molecule is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of 7-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone.
SMILES: C([C@@H](C(=O)[O-])N=CN)C(=O)[O-]
The molecule is a dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-aspartic acid. It is an alpha-amino-acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formimidoyl-L-aspartic acid.
SMILES: CC1=CC(=C2C(=C1)OC3=C(C2=O)[C@@]([C@@H](CC3)O)(C(=O)OC)O)O
The molecule is a member of the class of xanthones that is methyl 2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a methyl group at position 6 and an oxo group at position 9 (the 1R,2R stereoisomer). It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of phenols, a member of xanthones, a methyl ester, a secondary alcohol and a tertiary alcohol.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(O1)[O-])[O-])[O-]
The molecule is a cyclic trinucleotide that consists of two AMP and one GMP units cyclised via 3',5'-linkages, major species at pH 7.3.
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
The molecule is a glycosyloxyisoflavone that is genistin in which the hydroxy hydrogen at position 6'' has been replaced by a malonyl group. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a beta-D-glucoside. It derives from a genistein 7-O-beta-D-glucoside.
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[NH3+]
The molecule is a peptide anion that is the conjugate base of L-Ala-gamma-D-Glu-meso-Dap-D-Ala, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is the organophosphate oxoanion formed by deprotonation of the phosphate OH in D-mannosyl ditrans,polycis-undecaprenyl phosphate. Major microspecies at pH 7.3. It is a conjugate base of a D-mannosyl ditrans,polycis-undecaprenyl phosphate.
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC(=O)[O-]
The molecule is a long-chain fatty acid anion that is the conjugate base of 7-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 7-PAHSA.
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C)O
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)O)O)O
The molecule is a glycosylgalactose consisting of beta-D-galactose having an alpha-L-fucosyl residue attached at the 2-position. It has a role as an epitope.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H](CO)O
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
SMILES: C([C@H]([C@H](C([C@@H]([C@H](CO)O)O)O)O)O)O
The molecule is a heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 4 and 5, and S-configuration at position 6.
SMILES: CCOC(=O)C(C)O
The molecule is the ethyl ester obtained of 2-hydroxypropanoic acid. It has a role as a metabolite. It is a secondary alcohol, a lactate ester and an ethyl ester. It derives from a 2-hydroxypropanoic acid.
SMILES: C1C=C[C@H](C2=C1NC3=CC=CC=C3N2)C(=O)O
The molecule is a member of the class of phenazines that is 1,4,5,10-tetrahydrophenazine substituted at position 1 by a carboxy group (the R-enantiomer). It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate.
SMILES: C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)(O)O.O=[Mo+2]=O
The molecule is an Mo-molybdopterin cofactor in which the coordinated molybdenum species is MoO2. It is a conjugate acid of a MoO2-molybdopterin cofactor(2-).
SMILES: C(CCN)CCO[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)O)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
The molecule is a branched tetrasaccharide derivative consisting of an alpha-D-mannosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and at O-4 a beta-D-galactosyl residue. It is a tetrasaccharide derivative and a glycoside.
SMILES: C(CC(=O)NO)[C@@H](C(=O)O)N
The molecule is a hydroxamic acid that is L-glutamine hydroxylated at N-5. It is a glutamic acid derivative and a hydroxamic acid. It derives from a L-glutamic acid. It is a tautomer of a glutamine hydroxamate zwitterion.
SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCC)O
The molecule is a sphingomyelin 33:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a heptadecanoic acid and a hexadecasphing-4-enine.
SMILES: CC(=O)CCCC(=O)[O-]
The molecule is an oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, a medium-chain fatty acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 5-oxohexanoic acid.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)OP(=O)(O1)O
The molecule is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the nitrogen atom at position 7 on the purine fragment is replaced by a methine (C-H) group. It is a N-glycosylpyrrolopyrimidine, a ribonucleotide and a nucleoside 3',5'-cyclic phosphate. It derives from a tubercidin.
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
The molecule is riboflavin in which the double bond between positions 4a and 5 has been reduced to a single bond. It is a tautomer of a 1,5-dihydroriboflavin.
SMILES: C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt+2]
The molecule is a platinum coordination entity with cis square-planar geometry in which platinum(II) is coordinated to two ammonia ligands and a bidentate cyclobutane-1,1-dicarboxylate ligand. It has a role as a mutagen and an antineoplastic agent. It contains a cyclobutane-1,1-dicarboxylate(2-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#20 with the anomeric hydroxy group of beta-D-glucopyranose. 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 an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#20.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)O)O)O
The molecule is an amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 3-position. It is an amino disaccharide and a glucosamine oligosaccharide.
SMILES: CCN\\1C2=CC=CC=C2S/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4S3)CC
The molecule is a cationic C3-cyanine dye with 3-ethylbenzothiazol-2-yl groups at both ends. It has a role as a fluorochrome and an anthelminthic drug. It is a member of benzothiazoles and a benzothiazolium ion.
SMILES: C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-]
The molecule is the anion formed by deprotonating bromfenac at the carboxyl proton. It is a monocarboxylic acid anion, an organobromine compound, a member of benzophenones and an aromatic amino-acid anion. It is a conjugate base of a bromfenac.
SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2
The molecule is a member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group. It is a member of piperidines and a tertiary amine.
SMILES: CC/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\CCCCCC(=O)[O-])O)O
The molecule is a docosanoid anion that is the conjugate base of (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion and a docosanoid anion. It is a conjugate base of a (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid.
SMILES: COC1=CC(=CC(=C1OC)O)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4
The molecule is a butan-4-olide that is (-)-bursehernin bearing an additional hydroxy substituent at position 5 (adjacent to the two methoxy groups). It has a role as a plant metabolite. It is a member of benzodioxoles, a butan-4-olide, a lignan, a dimethoxybenzene and a member of phenols. It derives from a (-)-bursehernin.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
The molecule is a glycosyloxyflavone that is 3',4',5,7-tetrahydroxy-3-methoxyflavone attached to (6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative and a trihydroxyflavone.
SMILES: C(CC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)CCO
The molecule is conjugate base of 20-hydroxy-leukotriene B4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 20-hydroxy-leukotriene B4.
SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C
The molecule is a carotenol that is 7,8-dihydro-beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3'. It has a role as a marine metabolite. It is a carotenol and a diol.
SMILES: C[C@H]1CC[C@@H](C2=C1C(=CC(=C2)C)O)C(C)C
The molecule is a sesquiterpenoid consisting of 5,6,7,8-tetrahydronaphthalen-1-ol having two methyl substituents at the 3- and 8-positions, an isopropyl substituent at the 5-position and (+)-(5R,8S)-configuration. It is a sesquiterpenoid and a carbobicyclic compound. It derives from a hydride of a cadinane.
SMILES: CC[NH2+]CC
The molecule is a secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine. It is a conjugate acid of a diethylamine.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)NC1=CC=CC=C1
The molecule is a fatty amide conjugate of alpha-linolenic acid and aniline. It is an anilide and a fatty amide. It derives from an alpha-linolenic acid.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]6CCC(=O)N6
The molecule is a thirteen-membered polypeptide consisting of p-Glu, Arg, Pro, Arg, Leu, Ser, His, Lys, Gly, Pro, Met, Pro and Phe residues joined in sequence. It has a role as an apoptosis inhibitor, a neuroprotective agent and a human metabolite. It is a tautomer of a [Pyr1]apelin-13(2+).
SMILES: C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O
The molecule is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is a heparin tetrasaccharide, an amino tetrasaccharide and an oligosaccharide sulfate.
SMILES: CN(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=CC=C5)C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O
The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.
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@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)C)C
The molecule is a pentacyclic triterpenoid with formula C30H48O2, originally isolated from the leaves of Syzygium formosanum. It has a role as a plant metabolite and an antibacterial agent. It is a pentacyclic triterpenoid, a cyclic terpene ketone and an aliphatic aldehyde. It derives from a hydride of a friedelane.
SMILES: C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
The molecule is a uroporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a uroporphyrinogen I(8-).
SMILES: CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N
The molecule is a secondary amino compound that is ammonia in which nitrogen is substituted by a 1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl group and a 2-(2-ethoxyphenoxy)ethyl group. It is a secondary amino compound, a sulfonamide and an aromatic ether.
SMILES: CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C
The molecule is a member of the class of mesoporphyrins obtained by formal hydrogenation of the two vinyl groups in protoporphyrin.
SMILES: C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O
The molecule is an organic heteropentacyclic compound. It has a role as a mu-opioid receptor antagonist and an opioid analgesic. It derives from a hydride of a morphinan.
SMILES: C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
The molecule is a tripeptide composed of two L-alanyl and an L-aspartic acid residue joined in sequence. It has a role as a metabolite. It derives from a L-alanine and a L-aspartic acid.