{"id":9588,"npaid":"NPA009588","original_name":"Obliquol","mol_formula":"C30H50O2","mol_weight":"442.7280","exact_mass":"442.3811","inchikey":"CSYGXJQNODZRQO-XFAWHCPVSA-N","smiles":"C[C@H](CCC=C(C)C)C1CC[C@@]2([C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)C)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-17-29(7)22-12-13-24-27(4,5)25(31)15-16-28(24,6)23(22)18-26(32)30(21,29)8/h10,20-21,24-26,31-32H,9,11-18H2,1-8H3/t20-,21?,24+,25-,26-,28-,29+,30+/m1/s1","m_plus_h":"443.3884","m_plus_na":"465.3703","origin_reference":{"doi":"10.1002/jps.2600500605","pmid":13755862,"authors":"KIER, L B","title":"Triterpenes of Poria obliqua","journal":"Journal of Pharmaceutical Sciences","year":1961,"volume":"50","issue":"6","pages":"471-474"},"origin_organism":{"id":3896,"type":"Fungus","genus":"Poria","species":"obliqua","taxon":{"id":1568,"name":"Poria","rank":"genus","taxon_db":"mycobank","external_id":"39255","ncbi_id":81051,"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":"10.1002/jps.2600500605","structure_smiles":"C[C@H](CCC=C(C)C)C1CC[C@@]2([C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004795"}],"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](CCC=C(C)C)C1CC[C@@]2(C)C3=C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3","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=CSYGXJQNODZRQO-XFAWHCPVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["12-hydroxysteroids","14-alpha-methylsteroids","3-alpha-hydroxysteroids","3-hydroxysteroids","Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Hydroxysteroids","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","Steroids and steroid derivatives","Triterpenoids"],"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 triterpenoids. These are terpene molecules containing six isoprene units.","substituents":["Triterpenoid","14-alpha-methylsteroid","3-alpha-hydroxysteroid","Hydroxysteroid","12-hydroxysteroid","3-hydroxysteroid","Steroid","Cyclic alcohol","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003232","name":"3-alpha-hydroxysteroids","chemont_id":"CHEMONTID:0003232","description":"Steroids carrying a alpha-hydroxyl group at the 3-position of the steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004192","name":"14-alpha-methylsteroids","chemont_id":"CHEMONTID:0004192","description":"Steroids substituted at the 14-position with a methyl group in the alpha-configuration."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003241","name":"12-hydroxysteroids","chemont_id":"CHEMONTID:0003241","description":"Steroids carrying a hydroxyl group at the 12-position of the steroid backbone."},{"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/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":["3alpha-hydroxy steroid (CHEBI:36835)","steroid (CHEBI:35341)","12-hydroxy steroid (CHEBI:36845)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","organic molecule (CHEBI:72695)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","C30 isoprenoids (triterpenes) (PR0106)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}