jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
The molecule is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester and a polyphenol. It derives from a trans-4-coumaric acid and a delphinidin.
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O
The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 13-hydroxystearic acid. It has a role as an anti-inflammatory agent, a human metabolite and a hypoglycemic agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 13-PAHSA(1-).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O
The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine(1-).
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=CC4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)O)O)O)O)O
The molecule is a 4'-methoxyisoflavone that is the 7-O-rutinosyl derivative of formononetin. It has a role as a plant metabolite. It is a rutinoside, a disaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin.
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/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenol diphosphate compound having fourteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
SMILES: CCCCC/C=C\\C[C@H]([C@@H](C(/C=C\\C/C=C\\CCCC(=O)[O-])O)O)O
The molecule is the trioxilin anion that is the anion formed from trioxilin B3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is a conjugate base of a trioxilin B3.
SMILES: C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C=C
The molecule is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing additional hydroxy and oxo substituents at the 3alpha- and 7-positions respectively. It has a role as a plant metabolite.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)[NH3+])O
The molecule is an optically active form of tyrosinium having L-configuration. It has a role as a fundamental metabolite. It is a conjugate acid of a L-tyrosine and a L-tyrosine zwitterion. It is an enantiomer of a D-tyrosinium.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribose. Major microspecies at pH 7.3. It is a conjugate base of a CDP-D-ribose.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having a 4-O-propyl-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.
SMILES: C[C@@H]1C(=O)[C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O
The molecule is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a CDP-D-glucose. It is a conjugate acid of a CDP-4-dehydro-6-deoxy-D-glucose(2-).
SMILES: CC1=CC(=CC2=C1C3C4=C(C5=C(C=C4CC(O3)(O2)C)C(C6=C(C5=O)C(=CC(=C6)O)O)(C)C)O)O
The molecule is an organic heterohexacyclic compound that is 6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one substituted by hydroxy groups at positions 3, 11, 13 and 15, methyl groups at positions 1 and 4 and geminal methyl groups at position 9 respectively. It is isolated from the fermentation broth of Streptomyces violaceusniger and exhibits moderate antibacterial activity. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an organic heterohexacyclic compound, a polyphenol, a bridged compound, an oxacycle and a cyclic ketone.
SMILES: C[C@H](CCC=C(C)C)CCO
The molecule is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3R-enantiomer). It is an enantiomer of a (S)-(-)-citronellol.
SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)O[C@@]4(CC3)C)C)C
The molecule is an acetate ester, a gamma-lactone, a cyclic terpene ketone, an enone, a limonoid and an organic heterotetracyclic compound. It has a role as a plant metabolite.
SMILES: CN(C)C(=S)S
The molecule is a member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dimethyldithiocarbamate.
SMILES: C/C=C\\C=C(\\C(=O)O)/O
The molecule is a monocarboxylic acid that is (2Z,4E)-hexa-2,4-dienoic acid in which the hydrogen at position 2 is replaced by a hydroxy group. It is an enol and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (2Z,4Z)-2-hydroxyhexa-2,4-dienoate.
SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)OC
The molecule is a biflavonoid that is 2,3-dihydroamentoflavone in which the hydroxy groups at positions 4' and 4'' have been replac ed by methoxy groups. It has been isolated from the leaves of Podocarpus macrophyllus var macrophyllus. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavone, a hydroxyflavanone, a methoxyflavanone and a methoxyflavone. It derives from an amentoflavone.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic 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 a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 9-hydroxynonanoic acid. It is a conjugate acid of an oscr#10(1-).
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)N)O)OP(=O)(O1)[O-])[O-]
The molecule is a cyclic pyrimidine dinucleotide that consists of CMP and UMP units cyclised via 3',5'-linkages, major species at pH 7.3.
SMILES: C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H](/C(=C\\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)/C)O)OC(=O)C4=CC=CC=C4
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid and a benzoate ester.
SMILES: CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O
The molecule is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-di-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a beta-D-glucoside, a member of oxolanes and a pentacyclic triterpenoid. It derives from a cycloastragenol.
SMILES: COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 6. It has been isolated from various species of the genus Swertia and has been found to exhibit antioxidant activities. It has a role as an antioxidant and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
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)C4=C(CCC(=O)C4)N)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-amino-5-oxocyclohex-1-enecarboxylic acid. It derives from a coenzyme A. It is a conjugate acid of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-).
SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4C(CCCC4=O)O)O
The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA.
SMILES: C/C=C(\\C)/C(=O)O[C@@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
The molecule is a member of the class of azadirachtin found in the neem tree, Azadirachta indica. It has a role as a plant metabolite. It is an azadirachtin and a methyl ester.
SMILES: C[C@@H]1[C@@H]2CCC=C([C@]2(CC[C@]1(C)CC3=C(C(=CC(=O)C3=O)NCCS(=O)(=O)O)O)C)C
The molecule is a sesquiterpenoid isolated from the sponge Dysidea sp. that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl group and one of the hydrogens attached to the nitrogen is replaced by a 2-sulfoethyl group. Dysidine selectively inhibits human synovial phospholipase A2 (EC 3.1.1.4) with an IC50 = 2.0 muM. It has a role as a metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor. It is a secondary amino compound, an organosulfonic acid, a sesquiterpenoid, a member of monohydroxy-1,4-benzoquinones and a member of octahydronaphthalenes.
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is a beta-D-glucopyranoside having a methyl substituent at the anomeric position. It is a beta-D-glucoside and a methyl D-glucoside.
SMILES: C[C@@H](CP(=O)(O)[O-])O
The molecule is the organophosphate oxoanion that is the anion formed from (S)-2-hydroxypropylphosphonic acid by loss of a single proton from the phosphate group; the major microspecies at pH 7.3. It is a conjugate base of a (S)-2-hydroxypropylphosphonic acid.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a nucleotide-sugar oxoanion that is the dianion of UDP-D-galactose. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP-D-galactose.
SMILES: C1CN(CCN1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl
The molecule is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine, a secondary alcohol and a member of monochlorobenzenes. It is a conjugate base of a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).
SMILES: COC1=C(C=CC(=C1)/C=C/CO)OC(CO)C(C2=CC(=C(C=C2)O)OC)O
The molecule is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a beta-coniferyl group. It has a role as a plant metabolite and a bacterial metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol.
SMILES: C1CSS[C@@H]1CCCCC(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
The molecule is a lipoyl-AMP(1-) obtained by deprotonation of the phosphate OH group of (R)-lipoyl-AMP; major species at pH 7.3. It is a conjugate base of a (R)-lipoyl-AMP.
SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F
The molecule is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl group. It is a member of triazoles, a dichlorobenzene, an ether and an organofluorine compound.
SMILES: CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O
The molecule is a mycinamicin cation that is the conjugate acid of mycinamicin VI, obtained by protnation of the tertiary amino group.
SMILES: C1=CC2=C(C(=C1)Cl)NC=C2C(C(C3=CNC4=C3C=CC=C4Cl)C(=N)C(=O)O)C(=N)C(=O)O
The molecule is a zwitterion that is derived from 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It is a tautomer of a 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC
The molecule is an alkyldiacylglycerol compound with stearoyl (octadecanoyl) groups at the 1- and 3-positions and an n-decyl group at the 2-position. It derives from a glycerol.
SMILES: CCCCC(C(CO)O)O
The molecule is a triol comprising heptane substituted with hydroxy groups at C-1, -2 and -3. It derives from a hydride of a heptane.
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]2OC[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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)CO)O)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->2), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->2) a fifth D-mannose residue.
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)COC(=O)C)O
The molecule is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo group at positions 3 and 20, a methyl group at position 6 and hydroxy groups at positions 11 and 17 respectively. It is a 3-oxo-Delta(4) steroid, a steroid ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
SMILES: C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)OC(=O)C1=CC(=C(C=C1)OC)OC)OC(=O)C)O
The molecule is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4-dimethoxybenzoic acid.
SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O
The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 2' and 5' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a flavone.
SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C
The molecule is a benzoate ester that is the methyl ester of 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoic acid. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of pyrimidines, a benzoate ester and a N-sulfonylurea.
SMILES: CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)[O-])O
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, a prostaglandins B and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin B1.
SMILES: CSCCC[C@@H](C(=O)O)NO
The molecule is a class of N-hydroxy-alpha-amino-acids consisting of homologues of N-hydroxymethionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-alpha-amino-acid and a methyl sulfide. It is a conjugate acid of a N-hydroxy-L-polyhomomethioninate.
SMILES: C1CCNC(=O)/C=C/C2=CC(=C(C=C2)OS(=O)(=O)O)OC3=CC=C(C=C3)/C=C/C(=O)NCCCNC1
The molecule is a spermidine alkaloid with formula C25H29N3O7S that is biosynthesised by Arabidopsis thaliana. It has a role as a plant metabolite. It is an aryl sulfate, an azamacrocycle, a cyclic ether, an aromatic ether, a secondary amino compound, an enamide, a spermidine alkaloid and a secondary carboxamide. It derives from a 4-coumaric acid.
SMILES: C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O
The molecule is a ribose monophosphate that is D-ribofuranose 5-phosphate in which the anomeric OH group is replaced by a 4-hydroxy phenyl group (the beta-D-anomer). It has a role as a bacterial metabolite. It is a C-glycosyl compound and a ribose monophosphate. It is a conjugate acid of a 4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-).
SMILES: CCCCCCCCC#C
The molecule is an alkyne that is decane carrying a triple bond at position 1. It has a role as a metabolite. It is an alkyne and a terminal acetylenic compound.
SMILES: CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C
The molecule is a macrolide antibiotic that is the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexoside of 10-deoxymethynolide. It has a role as a metabolite. It is a glycoside, a macrolide antibiotic and a monosaccharide derivative. It derives from a 10-deoxymethynolide. It is a conjugate base of a 10-deoxymethymycin(1+).
SMILES: CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)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[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)NC(=O)C)O)NC(=O)C
The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc2GlcNAc2 branched tridecasaccharide alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
SMILES: CCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O
The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxotridecyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.
SMILES: CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a glycerophosphoethanolamine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine. It is a conjugate acid of a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
SMILES: COC1=CC(=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC
The molecule is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 5'. It derives from a flavone.
SMILES: C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O
The molecule is a dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a Brassica napus metabolite and a fungal xenobiotic metabolite. It is a dihydroxyflavanone, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a flavanone.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-15-hydroxypentadec-2-enoic 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 alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-15-hydroxypentadec-2-enoic acid. It is a conjugate acid of an oscr#25(1-).
SMILES: CCC(C)(C)C(C)C
The molecule is a branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3. It has a role as a human metabolite, a bacterial metabolite and a mammalian metabolite. It is an alkane and a volatile organic compound.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N
The molecule is an adenosine 3'-phosphate with a monophosphate group at the 3'-position. It has a role as a mouse metabolite, a human metabolite and an Escherichia coli metabolite. It is an adenosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a 3'-AMP(2-).
SMILES: CC1=C(C(CC=C1)(C)C)CCC(=O)C
The molecule is a member of the class of cyclohexadienes that is cyclohexa-1,3-diene substituted by a 3-oxobutyl group at position 1 and by methyl groups at positions 2 and 6. It has a role as a human urinary metabolite and a flavouring agent. It is a cyclohexadiene and a methyl ketone.
SMILES: C[NH+](C)CC(=O)[O-]
The molecule is an amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3. It is a tautomer of a N,N-dimethylglycine.
SMILES: CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)C[C@@H](COC3=CC=CC=C3OC)O
The molecule is an N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (S)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina). It is an enantiomer of a (R)-ranolazine.
SMILES: C1C[C@H](N[C@@H]1CC(=O)O)C(=O)O
The molecule is a L-proline derivative that is L-proline substituted at position 5 by a carboxymethyl group. It has a role as a metabolite. It is a dicarboxylic acid and a L-proline derivative. It is a conjugate acid of a (5S)-5-(carboxymethyl)-L-proline(1-).
SMILES: CCCC(=O)NC1=CC(=C(C=C1)OCC(C[NH2+]C(C)C)O)C(=O)C
The molecule is an ammonium ion that results from the protonation of the amine nitrogen of acebutolol. It is a conjugate acid of an acebutolol.
SMILES: CC1=CC(=C2C(=C1OCC=C(C)C)C(OC3=C(C=CC(=C3C2=O)O)CC=C(C)C)O)O
The molecule is a dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one substituted by hydroxy groups at positions 1, 6 and 10, a methyl group at position 8, a prenyl group at position 4 and a prenyloxy group at position 7. Isolated from Aspergillus, it exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a dibenzooxepine, a cyclic ketone, a polyphenol and a lactol.
SMILES: C[N+](=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1)C.[Cl-]
The molecule is an organic chloride salt having 3-amino-7-(dimethylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining. It has a role as a histological dye and a fluorochrome. It contains a 3-amino-7-(dimethylamino)phenothiazin-5-ium.