{"id":8950,"npaid":"NPA008950","original_name":"Fomitellic acid D","mol_formula":"C30H46O5","mol_weight":"486.6930","exact_mass":"486.3345","inchikey":"AKQVSWCZIQYIJI-JKDKVMHJSA-N","smiles":"CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3([C@@H](C[C@@H](C4(C)C(=O)O)O)O)C)C)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H46O5/c1-17(2)9-8-10-18(3)19-11-14-28(5)25-20(12-13-27(19,28)4)29(6)22(15-21(25)31)30(7,26(34)35)24(33)16-23(29)32/h9,18-19,22-24,32-33H,8,10-16H2,1-7H3,(H,34,35)/t18?,19-,22-,23-,24+,27-,28+,29-,30?/m1/s1","m_plus_h":"487.3418","m_plus_na":"509.3237","origin_reference":{"doi":"10.1021/np970127a","pmid":9514006,"authors":"Tanaka, Nobukazu; Kitamura, Akitoshi; Mizushina, Yoshiyuki; Sugawara, Fumio; Sakaguchi, Kengo","title":"Fomitellic acids, triterpenoid inhibitors of eukaryotic DNA polymerases from a basidiomycete, Fomitella fraxinea","journal":"Journal of Natural Products","year":1998,"volume":"61","issue":"2","pages":"193-197"},"origin_organism":{"id":3758,"type":"Fungus","genus":"Fomitella","species":"fraxinea","taxon":{"id":1555,"name":"Fomitella","rank":"genus","taxon_db":"mycobank","external_id":"17609","ncbi_id":227964,"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":"10.1021/np970127a","structure_smiles":"CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3([C@@H](C[C@@H](C4(C)C(=O)O)O)O)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023634"}],"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(CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)[C@H](O)C[C@H](O)C(C)([C@@H]1CC3=O)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=AKQVSWCZIQYIJI-JKDKVMHJSA-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-hydroxysteroids","11-alpha-hydroxysteroids","11-hydroxysteroids","14-alpha-methylsteroids","3-beta-hydroxysteroids","3-hydroxysteroids","4-carboxy steroids","7-oxosteroids","Alcohols and polyols","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Prenol lipids","Secondary alcohols","Steroid acids","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","Steroid acid","4-carboxy steroid","Hydroxysteroid","Oxosteroid","15-hydroxysteroid","3-hydroxysteroid","14-alpha-methylsteroid","1-hydroxysteroid","7-oxosteroid","3-beta-hydroxysteroid","11-hydroxysteroid","11-alpha-hydroxysteroid","Steroid","Cyclohexenone","Beta-hydroxy acid","Hydroxy acid","Cyclic alcohol","Ketone","Secondary alcohol","Carboxylic acid","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Organooxygen compound","Hydrocarbon derivative","Organic oxygen compound","Carbonyl group","Organic oxide","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/C0003492","name":"4-carboxy steroids","chemont_id":"CHEMONTID:0003492","description":"Steroid compounds that carry a carboxyl group at the C4-atom of the steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003244","name":"7-oxosteroids","chemont_id":"CHEMONTID:0003244","description":"Steroid derivatives carrying a C=O group at the 7-position of the steroid skeleton."},{"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/C0003234","name":"11-alpha-hydroxysteroids","chemont_id":"CHEMONTID:0003234","description":"Hydroxysteroids carrying a alpha-hydroxyl group at the 11-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004158","name":"1-hydroxysteroids","chemont_id":"CHEMONTID:0004158","description":"Steroids carrying a hydroxyl group at the 1-position of the steroid backbone."},{"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/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon 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/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/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":["steroid acid (CHEBI:47891)","7-oxo steroid (CHEBI:47789)","3beta-hydroxy steroid (CHEBI:36836)","steroid (CHEBI:35341)","11alpha-hydroxy steroid (CHEBI:19129)","1-hydroxy steroid (CHEBI:71017)","cyclohexenones (CHEBI:48953)","3-hydroxy carboxylic acid (CHEBI:61355)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carbonyl compound (CHEBI:36586)","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)","oxo steroid (CHEBI:35789)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","11-hydroxy steroid (CHEBI:36841)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","hydroxy carboxylic acid (CHEBI:24669)","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"]}}