{"id":1921,"npaid":"NPA001921","original_name":"Fomitopinic acid A","mol_formula":"C30H48O5","mol_weight":"488.7090","exact_mass":"488.3502","inchikey":"GCGLPSVDVGXRFN-AMKDLFIQSA-N","smiles":"C[C@]12CCC3=C([C@@]1(CC[C@@H]2[C@@H](CC[C@@H](C(C)(C)O)O)C(=O)O)C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H48O5/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18(25(33)34)8-11-24(32)27(3,4)35/h18-19,22,24,32,35H,8-17H2,1-7H3,(H,33,34)/t18-,19-,22+,24+,28-,29-,30+/m1/s1","m_plus_h":"489.3575","m_plus_na":"511.3394","origin_reference":{"doi":"10.1021/np040130b","pmid":15679320,"authors":"Yoshikawa, Kazuko; Inoue, Megumi; Matsumoto, Yuki; Sakakibara, Chika; Miyataka, Hideki; Matsumoto, Hitoshi; Arihara, Shigenobu","title":"Lanostane triterpenoids and triterpene glycosides from the fruit body of Fomitopsis pinicola and their inhibitory activity against COX-1 and COX-2","journal":"Journal of Natural Products","year":2005,"volume":"68","issue":"1","pages":"69"},"origin_organism":{"id":265,"type":"Fungus","genus":"Fomitopsis","species":"pinicola","taxon":{"id":1521,"name":"Fomitopsis","rank":"genus","taxon_db":"mycobank","external_id":"17612","ncbi_id":34474,"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":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np040130b","structure_smiles":"C[C@]12CCC3=C([C@@]1(CC[C@@H]2[C@@H](CC[C@@H](C(C)(C)O)O)C(=O)O)C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005662"}],"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":"CC(C)(O)[C@@H](O)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(O)=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=GCGLPSVDVGXRFN-AMKDLFIQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["1,2-diols","14-alpha-methylsteroids","3-oxo-5-alpha-steroids","3-oxosteroids","Alcohols and polyols","Bile acids, alcohols and derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dihydroxy bile acids, alcohols and derivatives","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy bile acids, alcohols and derivatives","Hydroxy fatty acids","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Medium-chain fatty acids","Medium-chain hydroxy acids and derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Polyols","Prenol lipids","Secondary alcohols","Steroid acids","Steroids and steroid derivatives","Tertiary alcohols","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","25-hydroxysteroid","24-hydroxysteroid","Dihydroxy bile acid, alcohol, or derivatives","Hydroxy bile acid, alcohol, or derivatives","Bile acid, alcohol, or derivatives","Steroid acid","3-oxosteroid","14-alpha-methylsteroid","3-oxo-5-alpha-steroid","Oxosteroid","Steroid","Medium-chain hydroxy acid","Medium-chain fatty acid","Hydroxy fatty acid","Fatty acyl","Tertiary alcohol","Ketone","1,2-diol","Cyclic ketone","Secondary alcohol","Carboxylic acid derivative","Carboxylic acid","Monocarboxylic acid or derivatives","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","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/C0000516","name":"Dihydroxy bile acids, alcohols and derivatives","chemont_id":"CHEMONTID:0000516","description":"Compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups."},{"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/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/C0003245","name":"3-oxo-5-alpha-steroids","chemont_id":"CHEMONTID:0003245","description":"5-alpha-steroids carrying a C=O group at the 3-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001295","name":"Hydroxysteroids","chemont_id":"CHEMONTID:0001295","description":"Compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000299","name":"Medium-chain hydroxy acids and derivatives","chemont_id":"CHEMONTID:0000299","description":"Hydroxy acids with a 6 to 12 carbon atoms long side chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"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/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/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."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:65902","annotations":["oxo monocarboxylic acid","diol","tetracyclic triterpenoid"]}],"predicted_chebi_terms":["cholanoid (CHEBI:36078)","steroid acid (CHEBI:47891)","steroid (CHEBI:35341)","3-oxo steroid (CHEBI:47788)","hydroxy steroid (CHEBI:35350)","carbonyl compound (CHEBI:36586)","medium-chain fatty acid (CHEBI:59554)","hydroxy fatty acid (CHEBI:24654)","tertiary alcohol (CHEBI:26878)","polyol (CHEBI:26191)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","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)","bile acid (CHEBI:3098)","oxo steroid (CHEBI:35789)","organooxygen compound (CHEBI:36963)","hydroxy carboxylic acid (CHEBI:24669)","monocarboxylic acid (CHEBI:25384)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ketone (CHEBI:17087)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Bile acids and derivatives (ST04)","Sterol Lipids (ST)","Fatty Acids and Conjugates (FA01)","Hydroxy fatty acids (FA0105)","C30 isoprenoids (triterpenes) (PR0106)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}