{"id":2925,"npaid":"NPA002925","original_name":"Stereumin F","mol_formula":"C15H22O3","mol_weight":"250.3380","exact_mass":"250.1569","inchikey":"PYQVJGJRCRIBAC-SGNKJEPPSA-N","smiles":"C[C@H]1C[C@@H]([C@H]2[C@@H]1CC=C3[C@H]2[C@@H](C(=C)[C@]3(C)O)O)O","cluster_id":1681,"node_id":1374,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H22O3/c1-7-6-11(16)12-9(7)4-5-10-13(12)14(17)8(2)15(10,3)18/h5,7,9,11-14,16-18H,2,4,6H2,1,3H3/t7-,9+,11-,12+,13+,14+,15-/m0/s1","m_plus_h":"251.1642","m_plus_na":"273.1461","origin_reference":{"doi":"10.1002/hlca.200900433","pmid":25855820,"authors":"Liu, Fang-Fang; Li, Guo-Hong; Yang, Zhong-Shan; Zheng, Xi; Yang, Yue; Zhang, Ke-Qin","title":"Two New Sesquiterpenes from the Fungus Stereum sp","journal":"Helvetica Chimica Acta","year":2010,"volume":"93","issue":"9","pages":"1737-1741"},"origin_organism":{"id":1861,"type":"Fungus","genus":"Stereum","species":"sp.","taxon":{"id":1494,"name":"Stereum","rank":"genus","taxon_db":"mycobank","external_id":"18596","ncbi_id":5644,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1492,"name":"Stereaceae","rank":"family","taxon_db":"mycobank","external_id":"81424","ncbi_id":103376}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/hlca.200900433","structure_smiles":"C[C@H]1C[C@@H]([C@H]2[C@@H]1CC=C3[C@H]2[C@@H](C(=C)[C@]3(C)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014018"}],"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":"C[C@H]1C[C@H](O)[C@H]2[C@@H]1CC=C1[C@H]2[C@H](O)C(=C)[C@]1(C)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=PYQVJGJRCRIBAC-SGNKJEPPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000129","name":"Alcohols and polyols","chemont_id":"CHEMONTID:0000129","description":"Organic compounds in which at least one hydroxyl functional group (-OH) is bound to a carbon atom, usually connected to other carbon or hydrogen atoms."},"ancestors":["Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Organic compounds","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 tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).","substituents":["Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Polyol","Hydrocarbon derivative","Aliphatic homopolycyclic compound"],"direct_parent":{"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 )."},"intermediate_nodes":[],"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/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/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":["secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","tertiary alcohol (CHEBI:26878)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Guaiane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}