{"id":13776,"npaid":"NPA013776","original_name":"6-O-acetyl hygrophorone A12","mol_formula":"C20H34O5","mol_weight":"354.4870","exact_mass":"354.2406","inchikey":"FAHBANVBZSJAMI-JVPALSCHSA-N","smiles":"CCCCCCCCCCCCC([C@]1([C@H](C=CC1=O)O)O)OC(=O)C","cluster_id":550,"node_id":492,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-19(25-16(2)21)20(24)17(22)14-15-18(20)23/h14-15,17,19,22,24H,3-13H2,1-2H3/t17-,19?,20+/m0/s1","m_plus_h":"355.2479","m_plus_na":"377.2298","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":621,"type":"Fungus","genus":"Hygrophorus","species":"persoonii","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([C@]1([C@H](C=CC1=O)O)O)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005271"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"[H]C(CCCCCCCCCCCC)(OC(C)=O)[C@]1(O)C(=O)C=C[C@]1([H])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=FAHBANVBZSJAMI-JVPALSCHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001722","name":"Fatty alcohol esters","chemont_id":"CHEMONTID:0001722","description":"Ester derivatives of a fatty alcohol."},"ancestors":["1,2-diols","Acyloins","Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Fatty Acyls","Fatty alcohol esters","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Polyols","Secondary alcohols","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.","substituents":["Fatty alcohol ester","Acyloin","Tertiary alcohol","Cyclic ketone","Secondary alcohol","Ketone","Carboxylic acid ester","1,2-diol","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001722","name":"Fatty alcohol esters","chemont_id":"CHEMONTID:0001722","description":"Ester derivatives of a fatty alcohol."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. 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/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/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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/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":["ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}