{"id":9582,"npaid":"NPA009582","original_name":"Involutone","mol_formula":"C17H12O6","mol_weight":"312.2770","exact_mass":"312.0634","inchikey":"PUKDKINDUPUZLE-UHFFFAOYSA-N","smiles":"C1=CC(=CC=C1C2(C(=O)C=C(C2=O)C3=CC(=C(C=C3)O)O)O)O","cluster_id":3955,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H12O6/c18-11-4-2-10(3-5-11)17(23)15(21)8-12(16(17)22)9-1-6-13(19)14(20)7-9/h1-8,18-20,23H","m_plus_h":"313.0707","m_plus_na":"335.0526","origin_reference":{"doi":"10.1139/v02-194","pmid":null,"authors":"Antkowiak, Roza; Antkowiak, Wieslaw Z.; Banczyk, Izabela; Mikolajczyk, Lucyna","title":"A new phenolic metabolite, involutone, isolated from the mushroom Paxillus involutus","journal":"Canadian Journal of Chemistry","year":2003,"volume":"81","issue":"1","pages":"118-124"},"origin_organism":{"id":3894,"type":"Fungus","genus":"Paxillus","species":"involutus","taxon":{"id":1595,"name":"Paxillus","rank":"genus","taxon_db":"mycobank","external_id":"18195","ncbi_id":5395,"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":1578,"name":"Boletales","rank":"order","taxon_db":"mycobank","external_id":"90529","ncbi_id":68889},{"id":1594,"name":"Paxillaceae","rank":"family","taxon_db":"mycobank","external_id":"81114","ncbi_id":5394}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1139/v02-194","structure_smiles":"C1=CC(=CC=C1C2(C(=O)C=C(C2=O)C3=CC(=C(C=C3)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0170121"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"OC1=CC=C(C=C1)C1(O)C(=O)C=C(C1=O)C1=CC(O)=C(O)C=C1","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=PUKDKINDUPUZLE-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001286","name":"Benzenediols","chemont_id":"CHEMONTID:0001286","description":"Organic compounds containing two hydroxyl groups attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acyloins","Alcohols and polyols","Benzene and substituted derivatives","Benzenediols","Benzenoids","Carbonyl compounds","Catechols","Chemical entities","Cyclic ketones","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as catechols. 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Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. 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