{"id":10629,"npaid":"NPA010629","original_name":"Dehydrooreadone","mol_formula":"C14H18O3","mol_weight":"234.2950","exact_mass":"234.1256","inchikey":"RBUVATMDYDGAJH-MGAJPHDKSA-N","smiles":"CC1(C=CC(=O)[C@H]2[C@H]1CC=C3[C@@H]2[C@H](OC3)O)C","cluster_id":4221,"node_id":1690,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H18O3/c1-14(2)6-5-10(15)12-9(14)4-3-8-7-17-13(16)11(8)12/h3,5-6,9,11-13,16H,4,7H2,1-2H3/t9-,11+,12-,13+/m1/s1","m_plus_h":"235.1329","m_plus_na":"257.1148","origin_reference":{"doi":"10.1139/v89-210","pmid":null,"authors":"Ayer, William A.; Craw, Peter A.","title":"Metabolites of the fairy ring fungus, Marasmius oreades. Part 2. Norsesquiterpenes, further sesquiterpenes, and agrocybin","journal":"Canadian Journal of Chemistry","year":1989,"volume":"67","issue":null,"pages":"1371-1380"},"origin_organism":{"id":2304,"type":"Fungus","genus":"Marasmius","species":"oreades","taxon":{"id":1416,"name":"Marasmius","rank":"genus","taxon_db":"mycobank","external_id":"18018","ncbi_id":34448,"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":1406,"name":"Marasmiaceae","rank":"family","taxon_db":"mycobank","external_id":"80977","ncbi_id":654128}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1139/v89-210","structure_smiles":"CC1(C=CC(=O)[C@H]2[C@H]1CC=C3[C@@H]2[C@H](OC3)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0179105"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001634","name":"Naphthofurans","chemont_id":"CHEMONTID:0001634","description":"Compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"smiles":"CC1(C)C=CC(=O)[C@@H]2[C@H]3[C@@H](O)OCC3=CC[C@@H]12","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=RBUVATMDYDGAJH-MGAJPHDKSA-N","subclass":null,"ancestors":["Carbonyl compounds","Chemical entities","Cyclic ketones","Cyclohexenones","Ethers","Hemiacetals","Hydrocarbon derivatives","Ketones","Naphthofurans","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings.","substituents":["Naphthofuran","Cyclohexenone","Tetrahydrofuran","Ketone","Hemiacetal","Oxacycle","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001634","name":"Naphthofurans","chemont_id":"CHEMONTID:0001634","description":"Compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclohexenones (CHEBI:48953)","oxolanes (CHEBI:26912)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","naphthofuran (CHEBI:39270)","chemical entity (CHEBI:24431)","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)","organic heterocyclic compound (CHEBI:24532)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Tremulane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}