{"id":9220,"npaid":"NPA009220","original_name":"Chrysotrione B","mol_formula":"C16H24O3","mol_weight":"264.3650","exact_mass":"264.1725","inchikey":"XWGJQTPQMMCMGQ-UHFFFAOYSA-N","smiles":"CCCCCCCCCCC(=O)C1=C(C=CC1=O)O","cluster_id":3850,"node_id":2884,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-13(17)16-14(18)11-12-15(16)19/h11-12,18H,2-10H2,1H3","m_plus_h":"265.1798","m_plus_na":"287.1617","origin_reference":{"doi":"10.1021/np060512c","pmid":17253868,"authors":"Gilardoni, Gianluca; Clericuzio, Marco; Tosi, Solveig; Zanoni, Giuseppe; Vidari, Giovanni","title":"Antifungal acylcyclopentenediones from fruiting bodies of Hygrophorus chrysodon","journal":"Journal of Natural Products","year":2007,"volume":"70","issue":"1","pages":"137-139"},"origin_organism":{"id":3814,"type":"Fungus","genus":"Hygrophorus","species":"chrysodon","taxon":{"id":1469,"name":"Hygrophorus","rank":"genus","taxon_db":"mycobank","external_id":"17810","ncbi_id":71941,"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":1468,"name":"Hygrophoraceae","rank":"family","taxon_db":"mycobank","external_id":"804081","ncbi_id":51005}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np060512c","structure_smiles":"CCCCCCCCCCC(=O)C1=C(C=CC1=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006855"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},"smiles":"CCCCCCCCCCC(=O)C1=C(O)C=CC1=O","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=XWGJQTPQMMCMGQ-UHFFFAOYSA-N","subclass":null,"ancestors":["Carbonyl compounds","Chemical entities","Cyclic ketones","Enols","Hydrocarbon derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as vinylogous acids. 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclic ketone (CHEBI:3992)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","enone (CHEBI:51689)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic acid (CHEBI:64709)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}