{"id":2288,"npaid":"NPA002288","original_name":"methyl 25-hydroxy-3-epidehydrotumulosate","mol_formula":"C32H50O5","mol_weight":"514.7470","exact_mass":"514.3658","inchikey":"QYINWYSAHKZFTN-HSTXRIAUSA-N","smiles":"C[C@]12CC[C@H](C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4C(CCC(=C)C(C)(C)O)C(=O)OC)O)C)C)(C)C)O","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H50O5/c1-19(29(4,5)36)10-11-20(27(35)37-9)26-23(33)18-32(8)22-12-13-24-28(2,3)25(34)15-16-30(24,6)21(22)14-17-31(26,32)7/h12,14,20,23-26,33-34,36H,1,10-11,13,15-18H2,2-9H3/t20?,23-,24+,25-,26+,30-,31-,32+/m1/s1","m_plus_h":"515.3731","m_plus_na":"537.3550","origin_reference":{"doi":"10.1016/0031-9422(95)00110-s","pmid":null,"authors":"Takaaki Tai; Tetsuro Shingu; Tohru Kikuchi; Yasuhiro Tezuka; Akira Akahori","title":"Triterpenes from the surface layer of Poria cocos","journal":"Phytochemistry","year":1995,"volume":"39","issue":"5","pages":"1165-1169"},"origin_organism":{"id":1005,"type":"Fungus","genus":"Poria","species":"cocos","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":"10.1016/0031-9422(95)00110-s","structure_smiles":"C[C@]12CC[C@H](C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4C(CCC(=C)C(C)(C)O)C(=O)OC)O)C)C)(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0296554"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"COC(=O)C(CCC(=C)C(C)(C)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C","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=QYINWYSAHKZFTN-HSTXRIAUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001445","name":"Bile acids, alcohols and derivatives","chemont_id":"CHEMONTID:0001445","description":"Organic compounds containing an alcohol or acid derivative of cholic acid."},"ancestors":["14-alpha-methylsteroids","16-alpha-hydroxysteroids","16-hydroxysteroids","3-alpha-hydroxysteroids","3-hydroxy delta-7-steroids","3-hydroxysteroids","Alcohols and polyols","Bile acids, alcohols and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Delta-7-steroids","Ergostane steroids","Ergosterols and derivatives","Hydrocarbon derivatives","Hydroxy bile acids, alcohols and derivatives","Hydroxysteroids","Lipids and lipid-like molecules","Methyl esters","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","Steroids and steroid derivatives","Tertiary alcohols","Trihydroxy bile acids, alcohols and 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 trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.","substituents":["Triterpenoid","Ergostane-skeleton","Ergosterol-skeleton","Trihydroxy bile acid, alcohol, or derivatives","25-hydroxysteroid","3-hydroxy-delta-7-steroid","3-hydroxysteroid","14-alpha-methylsteroid","3-alpha-hydroxysteroid","16-hydroxysteroid","16-alpha-hydroxysteroid","Hydroxysteroid","Delta-7-steroid","Cyclic alcohol","Methyl ester","Tertiary alcohol","Carboxylic acid ester","Secondary alcohol","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Organic oxide","Hydrocarbon derivative","Organic oxygen compound","Carbonyl group","Alcohol","Organooxygen compound","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001104","name":"Trihydroxy bile acids, alcohols and derivatives","chemont_id":"CHEMONTID:0001104","description":"Prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002194","name":"Hydroxy bile acids, alcohols and derivatives","chemont_id":"CHEMONTID:0002194","description":"Bile acids, alcohols or derivatives bearing at least hydroxyl group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001403","name":"Ergosterols and derivatives","chemont_id":"CHEMONTID:0001403","description":"Steroids containing ergosta-5,7,22-trien-3beta-ol or a  derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002985","name":"3-hydroxy delta-7-steroids","chemont_id":"CHEMONTID:0002985","description":"3-hydroxy steroids containing a double bond between positions 7 and 8."},{"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/C0003230","name":"16-alpha-hydroxysteroids","chemont_id":"CHEMONTID:0003230","description":"Hydroxysteroids carrying a alpha-hydroxyl group at the 16-position."},{"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/C0002984","name":"Delta-7-steroids","chemont_id":"CHEMONTID:0002984","description":"Steroids containing a double bond between positions 7 and 8."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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."},{"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."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["triterpenoid (CHEBI:36615)","ergostanoid (CHEBI:50403)","steroid (CHEBI:35341)","3alpha-hydroxy steroid (CHEBI:36835)","16alpha-hydroxy steroid (CHEBI:16799)","tertiary alcohol (CHEBI:26878)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","bile acid (CHEBI:3098)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","16-hydroxy steroid (CHEBI:36840)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C30 isoprenoids (triterpenes) (PR0106)","Ergosterols and C24-methyl derivatives (ST0103)","Sterol Lipids (ST)","Bile acids and derivatives (ST04)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}