{"id":11238,"npaid":"NPA011238","original_name":"Stereumin G","mol_formula":"C15H22O3","mol_weight":"250.3380","exact_mass":"250.1569","inchikey":"ZIBXXBPQXJYXDF-XFZHLKPQSA-N","smiles":"C[C@H]1C[C@@]2([C@]([C@@H]3[C@@H]1CCC(=C3)C)(C(=C)CO2)O)O","cluster_id":1590,"node_id":1305,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H22O3/c1-9-4-5-12-10(2)7-14(16)15(17,13(12)6-9)11(3)8-18-14/h6,10,12-13,16-17H,3-5,7-8H2,1-2H3/t10-,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@@]2([C@]([C@@H]3[C@@H]1CCC(=C3)C)(C(=C)CO2)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014019"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"C[C@H]1C[C@@]2(O)OCC(=C)[C@@]2(O)[C@H]2C=C(C)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=ZIBXXBPQXJYXDF-XFZHLKPQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Ethers","Hemiacetals","Hydrocarbon derivatives","Lipids and lipid-like molecules","Naphthofurans","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Prenol lipids","Sesquiterpenoids","Tertiary alcohols","Tetrahydrofurans"],"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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Sesquiterpenoid","Cadinane sesquiterpenoid","Naphthofuran","Tetrahydrofuran","Tertiary alcohol","Cyclic alcohol","Hemiacetal","Oxacycle","Organoheterocyclic compound","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"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/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/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":["naphthofuran (CHEBI:39270)","oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","hemiacetal (CHEBI:5653)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":true,"class_results":["Cadinane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}