{"id":8418,"npaid":"NPA008418","original_name":"29-hydroxypolyporenic acid C","mol_formula":"C31H46O5","mol_weight":"498.7040","exact_mass":"498.3345","inchikey":"WMGIVNDVJFWFEU-ROUXZGEUSA-N","smiles":"CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)[C@]4(C)CO)C)C)C)O)C(=O)O","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H46O5/c1-18(2)19(3)8-9-20(27(35)36)26-23(33)16-31(7)22-10-11-24-28(4,21(22)12-15-30(26,31)6)14-13-25(34)29(24,5)17-32/h10,12,18,20,23-24,26,32-33H,3,8-9,11,13-17H2,1-2,4-7H3,(H,35,36)/t20-,23-,24-,26+,28-,29-,30-,31+/m1/s1","m_plus_h":"499.3418","m_plus_na":"521.3237","origin_reference":{"doi":"10.1248/cpb.56.1459","pmid":18827390,"authors":"Zhou, Liang; Zhang, Yaochun; Gapter, Leslie Adell; Ling, Hui; Agarwal, Rajesh; Ng, Ka-Yun","title":"Cytotoxic and anti-oxidant activities of lanostane-type triterpenes isolated from Poria cocos","journal":"Chemical and Pharmaceutical Bulletin","year":2008,"volume":"56","issue":"10","pages":"1459-1462"},"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":"10.1248/cpb.56.1459","structure_smiles":"CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)[C@]4(C)CO)C)C)C)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008017"}],"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":"[H][C@](CCC(=C)C(C)C)(C(O)=O)[C@@]1([H])[C@]([H])(O)C[C@@]2(C)C3=CC[C@@]4([H])[C@@](C)(CO)C(=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=WMGIVNDVJFWFEU-ROUXZGEUSA-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-oxo delta-7-steroids","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 alcohols and derivatives","Cyclic ketones","Delta-7-steroids","Ergostane steroids","Ergosterols and derivatives","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy bile acids, alcohols and derivatives","Hydroxy fatty acids","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Medium-chain fatty acids","Monocarboxylic acids and derivatives","Monohydroxy bile acids, alcohols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Prenol lipids","Primary alcohols","Secondary alcohols","Steroid acids","Steroids and steroid derivatives","Triterpenoids","Unsaturated fatty acids"],"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 monohydroxy bile acids, alcohols and derivatives. 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skeleton."},{"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/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/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing 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-C(=O)OH."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["triterpenoid (CHEBI:36615)","ergostanoid (CHEBI:50403)","steroid acid (CHEBI:47891)","steroid (CHEBI:35341)","16alpha-hydroxy steroid (CHEBI:16799)","3-oxo Delta(7)-steroid (CHEBI:71598)","3-oxo steroid (CHEBI:47788)","medium-chain fatty acid (CHEBI:59554)","hydroxy fatty acid (CHEBI:24654)","unsaturated fatty acid (CHEBI:27208)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","organic hydroxy compound (CHEBI:33822)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","primary alcohol (CHEBI:15734)","bile acid (CHEBI:3098)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","hydroxy steroid (CHEBI:35350)","16-hydroxy steroid (CHEBI:36840)","oxo steroid (CHEBI:35789)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C30 isoprenoids (triterpenes) (PR0106)","Ergosterols and C24-methyl derivatives (ST0103)","Sterol Lipids (ST)","Fatty Acids and Conjugates (FA01)","Hydroxy fatty acids (FA0105)","Unsaturated fatty acids (FA0103)","Bile acids and derivatives (ST04)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}