{"id":12068,"npaid":"NPA012068","original_name":"Ganoderic acid AP2","mol_formula":"C34H50O8","mol_weight":"586.7660","exact_mass":"586.3506","inchikey":"QLPXRZYNNFETED-TZTJHZGXSA-N","smiles":"C[C@H](CC/C=C(\\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1([C@@H](C(=O)C3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C)OC(=O)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H50O8/c1-18(11-10-12-19(2)30(39)40)23-17-26(41-20(3)35)33(8)22-13-14-24-31(5,6)25(37)15-16-32(24,7)27(22)28(38)29(34(23,33)9)42-21(4)36/h12,18,23-26,29,37H,10-11,13-17H2,1-9H3,(H,39,40)/b19-12+/t18-,23-,24+,25+,26+,29-,32+,33-,34+/m1/s1","m_plus_h":"587.3579","m_plus_na":"609.3398","origin_reference":{"doi":"10.1248/cpb.56.1035","pmid":18591828,"authors":"Wang, Fei; Liu, Ji-Kai","title":"Highly oxygenated lanostane triterpenoids from the fungus Ganoderma applanatum","journal":"Chemical and Pharmaceutical Bulletin","year":2008,"volume":"56","issue":"7","pages":"1035-1037"},"origin_organism":{"id":106,"type":"Fungus","genus":"Ganoderma","species":"applanatum","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.56.1035","structure_smiles":"C[C@H](CC/C=C(\\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1([C@@H](C(=O)C3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007837"}],"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](CC\\C=C(/C)C(O)=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=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=QLPXRZYNNFETED-TZTJHZGXSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["11-oxosteroids","14-alpha-methylsteroids","3-beta-hydroxysteroids","3-hydroxysteroids","Alcohols and polyols","Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","Bile acids, alcohols and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Hydrocarbon derivatives","Hydroxy bile acids, alcohols and derivatives","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Monohydroxy bile acids, alcohols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Prenol lipids","Secondary alcohols","Steroid acids","Steroid esters","Steroids and steroid derivatives","Tricarboxylic acids 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 triterpenoids. These are terpene molecules containing six isoprene units.","substituents":["Triterpenoid","Hydroxy bile acid, alcohol, or derivatives","Monohydroxy bile acid, alcohol, or derivatives","Bile acid, alcohol, or derivatives","Steroid ester","Steroid acid","3-hydroxysteroid","Hydroxysteroid","11-oxosteroid","Oxosteroid","14-alpha-methylsteroid","3-beta-hydroxysteroid","Steroid","Tricarboxylic acid or derivatives","Alpha-acyloxy ketone","Cyclohexenone","Cyclic alcohol","Ketone","Carboxylic acid ester","Secondary alcohol","Carboxylic acid derivative","Carboxylic acid","Alcohol","Organic oxide","Carbonyl group","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","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/C0000260","name":"Monohydroxy bile acids, alcohols and derivatives","chemont_id":"CHEMONTID:0000260","description":"Bile acids, alcohols or any of their derivatives bearing a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001691","name":"Steroid esters","chemont_id":"CHEMONTID:0001691","description":"Compounds containing a steroid moiety which bears a carboxylic acid ester group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003364","name":"Steroid acids","chemont_id":"CHEMONTID:0003364","description":"Compounds containing a carboxyl group attached to a steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003233","name":"3-beta-hydroxysteroids","chemont_id":"CHEMONTID:0003233","description":"Steroids carrying a beta-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/C0003059","name":"11-oxosteroids","chemont_id":"CHEMONTID:0003059","description":"Steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["bile acid (CHEBI:3098)","steroid ester (CHEBI:47880)","steroid acid (CHEBI:47891)","3beta-hydroxy steroid (CHEBI:36836)","steroid (CHEBI:35341)","11-oxo steroid (CHEBI:47787)","carbonyl compound (CHEBI:36586)","cyclohexenones (CHEBI:48953)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","oxo steroid (CHEBI:35789)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","cyclic ketone (CHEBI:3992)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Bile acids and derivatives (ST04)","Steryl esters (ST0102)","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"]}}