{"id":3260,"npaid":"NPA003260","original_name":"4,5,6-Tri-O-acetyl hygrophorone B14","mol_formula":"C26H42O7","mol_weight":"466.6150","exact_mass":"466.2931","inchikey":"SLRHSNRHCRDZAO-WIXBZOCESA-N","smiles":"CCCCCCCCCCCCCCC([C@@]1([C@H](C=CC1=O)OC(=O)C)OC(=O)C)OC(=O)C","cluster_id":550,"node_id":492,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H42O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31-20(2)27)26(33-22(4)29)23(30)18-19-25(26)32-21(3)28/h18-19,24-25H,5-17H2,1-4H3/t24?,25-,26-/m0/s1","m_plus_h":"467.3004","m_plus_na":"489.2823","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":"CCCCCCCCCCCCCCC([C@@]1([C@H](C=CC1=O)OC(=O)C)OC(=O)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005268"}],"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":"CCCCCCCCCCCCCCC(OC(C)=O)[C@]1(OC(C)=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=SLRHSNRHCRDZAO-WIXBZOCESA-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":["Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","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","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Tricarboxylic acids and derivatives"],"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. 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They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"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/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":["carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","cyclic ketone (CHEBI:3992)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Fatty acids"],"superclass_results":[]}}