{"id":15562,"npaid":"NPA015562","original_name":"Speciosin F","mol_formula":"C11H14O5","mol_weight":"226.2280","exact_mass":"226.0841","inchikey":"AKZOGHIOUABLTI-GBHDRSIESA-N","smiles":"COCC(C#C[C@]12[C@H](C=C[C@@H]([C@H]1O2)O)O)O","cluster_id":3743,"node_id":921,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H14O5/c1-15-6-7(12)4-5-11-9(14)3-2-8(13)10(11)16-11/h2-3,7-10,12-14H,6H2,1H3/t7?,8-,9-,10+,11-/m0/s1","m_plus_h":"227.0914","m_plus_na":"249.0733","origin_reference":{"doi":"10.1021/np900182m","pmid":19624146,"authors":"Jiang, Meng-Yuan; Zhang, Ling; Liu, Rong; Dong, Ze-Jun; Liu, Ji-Kai","title":"Speciosins A-K, oxygenated cyclohexanoids from the basidiomycete Hexagonia speciosa","journal":"Journal of Natural Products","year":2009,"volume":"72","issue":"8","pages":"1405-1409"},"origin_organism":{"id":1200,"type":"Fungus","genus":"Hexagonia","species":"speciosa","taxon":{"id":1557,"name":"Hexagonia","rank":"genus","taxon_db":"mycobank","external_id":"17755","ncbi_id":114778,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1548,"name":"Polyporaceae","rank":"family","taxon_db":"mycobank","external_id":"81203","ncbi_id":5317}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np900182m","structure_smiles":"COCC(C#C[C@]12[C@H](C=C[C@@H]([C@H]1O2)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008602"}],"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":"COCC(O)C#C[C@@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O","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=AKZOGHIOUABLTI-GBHDRSIESA-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":["Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Carbonyl compounds","Chemical entities","Dialkyl ethers","Epoxides","Ethers","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Secondary alcohols","Ynones"],"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 ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure  RC#C-C(=O)R' (R'  not H).","substituents":["Ynone","Secondary alcohol","Oxacycle","Organoheterocyclic compound","Ether","Oxirane","Dialkyl ether","Hydrocarbon derivative","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001373","name":"Ynones","chemont_id":"CHEMONTID:0001373","description":"Organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure  RC#C-C(=O)R' (R'  not H)."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003131","name":"Alpha,beta-unsaturated carbonyl compounds","chemont_id":"CHEMONTID:0003131","description":"Carbonyl compounds with the general structure R#CC(=O)R' or R=CC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003672","name":"Alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003672","description":"Ketones with the general structure R#CC(=O)R' or R=CC(=O)R', where R=organyl and R'= organyl group."}],"alternative_parents":[{"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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","ynone (CHEBI:51723)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Miscellaneous meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}