{"id":11323,"npaid":"NPA011323","original_name":"Ergosta-4,6,8,22-tetraen-3-one","mol_formula":"C28H40O","mol_weight":"392.6270","exact_mass":"392.3079","inchikey":"PVOXMLZUXQNIHC-WFLQLWEZSA-N","smiles":"C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C=CC4=CC(=O)CC[C@]34C)C","cluster_id":4393,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24-25H,11-16H2,1-6H3/b8-7+/t19?,20-,24-,25+,27+,28-/m1/s1","m_plus_h":"393.3152","m_plus_na":"415.2971","origin_reference":{"doi":"10.1016/s0031-9422(97)00249-5","pmid":null,"authors":"Chobot, Vladimir; Opletal, Lubomir; Jahodar, Ludek; Patel, Asmita V.; Dacke, Christopher G.; Blunden, Gerald","title":"Ergosta-4,6,8,22-tetraen-3-one from the edible fungus, Pleurotus ostreatus (oyster fungus)","journal":"Phytochemistry","year":1997,"volume":"45","issue":"8","pages":"1669-1671"},"origin_organism":{"id":3084,"type":"Fungus","genus":"Pleurotus","species":"ostreatus","taxon":{"id":1467,"name":"Pleurotus","rank":"genus","taxon_db":"mycobank","external_id":"18308","ncbi_id":5320,"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":1465,"name":"Pleurotaceae","rank":"family","taxon_db":"mycobank","external_id":"81191","ncbi_id":104366}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(97)00249-5","structure_smiles":"C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C=CC4=CC(=O)CC[C@]34C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0279403"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"[H]\\C(=C(\\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C([H])(C)C(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=PVOXMLZUXQNIHC-WFLQLWEZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003567","name":"Ergostane steroids","chemont_id":"CHEMONTID:0003567","description":"Steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position."},"ancestors":["3-oxosteroids","Carbonyl compounds","Chemical entities","Cyclic ketones","Cyclohexenones","Ergostane steroids","Ergosterols and derivatives","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Steroids and steroid 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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a  derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.","substituents":["Ergosterol-skeleton","Oxosteroid","3-oxosteroid","Cyclohexenone","Cyclic ketone","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001403","name":"Ergosterols and derivatives","chemont_id":"CHEMONTID:0001403","description":"Steroids containing ergosta-5,7,22-trien-3beta-ol or a  derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003026","name":"3-oxosteroids","chemont_id":"CHEMONTID:0003026","description":"Steroid derivatives carrying a C=O group at the 3-position of the steroid skeleton."},{"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."},{"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":["3-oxo steroid (CHEBI:47788)","cyclohexenones (CHEBI:48953)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ergostanoid (CHEBI:50403)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","oxo steroid (CHEBI:35789)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","Ergosterols and C24-methyl derivatives (ST0103)"]},"npclassifier":{"isglycoside":false,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}