{"id":18974,"npaid":"NPA018974","original_name":"Illudin F","mol_formula":"C15H20O4","mol_weight":"264.3210","exact_mass":"264.1362","inchikey":"JOWPMOZFULLYTJ-COPLHBTASA-N","smiles":"C[C@]1(C(=O)C2=C([C@@H](C([C@H]2O)(C)C)O)C(=C)C13CC3)O","cluster_id":4636,"node_id":3375,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H20O4/c1-7-8-9(11(17)13(2,3)10(8)16)12(18)14(4,19)15(7)5-6-15/h10-11,16-17,19H,1,5-6H2,2-4H3/t10-,11-,14+/m0/s1","m_plus_h":"265.1435","m_plus_na":"287.1254","origin_reference":{"doi":"10.1021/np990247d","pmid":10579869,"authors":"Burgess, Maree L.; Zhang, Yan Ling; Barrow, Kevin D.","title":"Characterization of new illudanes, illudins F, G, and H from the Basidiomycete Omphalotus nidiformis","journal":"Journal of Natural Products","year":1999,"volume":"62","issue":"11","pages":"1542-1544"},"origin_organism":{"id":815,"type":"Fungus","genus":"Omphalotus","species":"nidiformis","taxon":{"id":1399,"name":"Omphalotus","rank":"genus","taxon_db":"mycobank","external_id":"18154","ncbi_id":71962,"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":1393,"name":"Omphalotaceae","rank":"family","taxon_db":"mycobank","external_id":"81085","ncbi_id":72117}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np990247d","structure_smiles":"C[C@]1(C(=O)C2=C([C@@H](C([C@H]2O)(C)C)O)C(=C)C13CC3)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003071"}],"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":"[H][C@]1(O)C2=C(C(=O)[C@@](C)(O)C3(CC3)C2=C)[C@]([H])(O)C1(C)C","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=JOWPMOZFULLYTJ-COPLHBTASA-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","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Polyols","Secondary alcohols","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 cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.","substituents":["Cyclohexenone","Acyloin","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Polyol","Organic oxide","Hydrocarbon derivative","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). 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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."}],"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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclohexenones (CHEBI:48953)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","alcohol (CHEBI:30879)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Illudane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}