{"id":7270,"npaid":"NPA007270","original_name":"4-O-Acetyl hygrophorone D12","mol_formula":"C20H32O5","mol_weight":"352.4710","exact_mass":"352.2250","inchikey":"NTQWRCCBLDPDFL-WOJBJXKFSA-N","smiles":"CCCCCCCCCCCCC(=O)[C@@]1([C@@H](C=CC1=O)OC(=O)C)O","cluster_id":550,"node_id":492,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H32O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,19,24H,3-13H2,1-2H3/t19-,20-/m1/s1","m_plus_h":"353.2323","m_plus_na":"375.2142","origin_reference":{"doi":"10.1016/j.phytochem.2004.01.023","pmid":15110686,"authors":"Luebken, Tilo; Schmidt, Juergen; Porzel, Andrea; Arnold, Norbert; Wessjohann, Ludger","title":"Hygrophorones A-G: Fungicidal cyclopentenones from Hygrophorus species (Basidiomycetes)","journal":"Phytochemistry","year":2004,"volume":"65","issue":"8","pages":"1061-1071"},"origin_organism":{"id":2016,"type":"Fungus","genus":"Hygrophorus","species":"latitabundus","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":"10.1016/j.phytochem.2004.01.023","structure_smiles":"CCCCCCCCCCCCC(=O)[C@@]1([C@@H](C=CC1=O)OC(=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005264"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"CCCCCCCCCCCCC(=O)[C@]1(O)[C@H](OC(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=NTQWRCCBLDPDFL-WOJBJXKFSA-N","subclass":{"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."},"ancestors":["Acyloins","Alcohols and polyols","Alpha-hydroxy ketones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as acyloins. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tertiary alcohol (CHEBI:26878)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organic hydroxy compound (CHEBI:33822)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}