{"id":3529,"npaid":"NPA003529","original_name":"1-(1-b-Glucopyranosyl)-1H-indole-3-acetic acid","mol_formula":"C16H19NO7","mol_weight":"337.3280","exact_mass":"337.1162","inchikey":"MVSQEPAOMLRIRW-UHFFFAOYSA-N","smiles":"C1=CC=C2C(=C1)C(=CN2C3C(C(C(C(O3)CO)O)O)O)CC(=O)O","cluster_id":191,"node_id":179,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H19NO7/c18-7-11-13(21)14(22)15(23)16(24-11)17-6-8(5-12(19)20)9-3-1-2-4-10(9)17/h1-4,6,11,13-16,18,21-23H,5,7H2,(H,19,20)","m_plus_h":"338.1235","m_plus_na":"360.1054","origin_reference":{"doi":"10.1002/cbdv.200890062","pmid":18421759,"authors":"Teichert, Axel; Schmidt, Jürgen; Porzel, Andrea; Arnold, Norbert; Wessjohann, Ludger","title":"N-Glucosyl-1H-indole Derivatives from Cortinarius brunneus (Basidiomycetes)","journal":"Chemistry and Biodiversity","year":2008,"volume":"5","issue":"4","pages":"664-669"},"origin_organism":{"id":204,"type":"Fungus","genus":"Cortinarius","species":"brunneus","taxon":{"id":1456,"name":"Cortinarius","rank":"genus","taxon_db":"mycobank","external_id":"17391","ncbi_id":34451,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1455,"name":"Cortinariaceae","rank":"family","taxon_db":"mycobank","external_id":"80649","ncbi_id":34450}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbdv.200890062","structure_smiles":"C1=CC=C2C(=C1)C(=CN2C3C(C(C(C(O3)CO)O)O)O)CC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007704"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003737","name":"Nucleoside and nucleotide analogues","chemont_id":"CHEMONTID:0003737","description":"Analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others."},"smiles":"OCC1OC(C(O)C(O)C1O)N1C=C(CC(O)=O)C2=CC=CC=C12","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=MVSQEPAOMLRIRW-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003715","name":"1-pyranosylindoles","chemont_id":"CHEMONTID:0003715","description":"Nucleoside and nucleotide analogs with a structure that consists of an indole base which is N-substituted at the 1-position with a pyranose moiety. Nucleotide analogues contain a phosphate group linked to the C5 carbon atom of the pyranose."},"ancestors":["1-pyranosylindoles","3-alkylindoles","Alcohols and polyols","Azacyclic compounds","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Glycosyl compounds","Glycosylamines","Heteroaromatic compounds","Hexoses","Hydrocarbon derivatives","Indole-3-acetic acid derivatives","Indoles","Indoles and derivatives","Indolyl carboxylic acids and derivatives","Monocarboxylic acids and derivatives","Monosaccharides","N-alkylindoles","Nucleoside and nucleotide analogues","Nucleosides, nucleotides, and analogues","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Polyols","Primary alcohols","Pyrroles","Secondary alcohols","Substituted pyrroles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000289","name":"Nucleosides, nucleotides, and analogues","chemont_id":"CHEMONTID:0000289","description":"Compounds containing a nucleobase linked to a ribose or deoxyribose sugar via a beta-glycosidic linkage. The ribose or deoxyribose moiety bears at least a phosphate group in case of nucleotides."},"description":"This compound belongs to the class of organic compounds known as 1-pyranosylindoles. These are nucleoside and nucleotide analogs with a structure that consists of an indole base which is N-substituted at the 1-position with a pyranose moiety. Nucleotide analogues contain a phosphate group linked to the C5 carbon atom of the pyranose.","substituents":["1-pyranosylindole","Indole-3-acetic acid derivative","Indolyl carboxylic acid derivative","Hexose monosaccharide","N-glycosyl compound","Glycosyl compound","3-alkylindole","N-alkylindole","Indole","Indole or derivatives","Oxane","Benzenoid","Substituted pyrrole","Monosaccharide","Heteroaromatic compound","Pyrrole","Secondary alcohol","Carboxylic acid derivative","Carboxylic acid","Oxacycle","Azacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Polyol","Carbonyl group","Hydrocarbon derivative","Organic oxide","Alcohol","Organic nitrogen compound","Primary alcohol","Organonitrogen compound","Organooxygen compound","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003715","name":"1-pyranosylindoles","chemont_id":"CHEMONTID:0003715","description":"Nucleoside and nucleotide analogs with a structure that consists of an indole base which is N-substituted at the 1-position with a pyranose moiety. Nucleotide analogues contain a phosphate group linked to the C5 carbon atom of the pyranose."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001252","name":"Indole-3-acetic acid derivatives","chemont_id":"CHEMONTID:0001252","description":"Compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002203","name":"Glycosylamines","chemont_id":"CHEMONTID:0002203","description":"Compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004197","name":"N-alkylindoles","chemont_id":"CHEMONTID:0004197","description":"Compounds containing an indole moiety that carries an alkyl chain at the 1-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indole-3-acetic acids (CHEBI:24803)","hexose (CHEBI:18133)","N-glycosyl compound (CHEBI:21731)","indoles (CHEBI:24828)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","oxanes (CHEBI:46942)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","organonitrogen heterocyclic compound (CHEBI:38101)","monocarboxylic acid (CHEBI:25384)","polyol (CHEBI:26191)","carboxylic acid (CHEBI:33575)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","indolyl carboxylic acid (CHEBI:46867)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","glycoside (CHEBI:24400)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","nitrogen molecular entity (CHEBI:51143)","nucleobase-containing molecular entity (CHEBI:61120)","carbohydrate derivative (CHEBI:63299)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}