{"id":2328,"npaid":"NPA002328","original_name":"Ganotropic acid","mol_formula":"C30H44O7","mol_weight":"516.6750","exact_mass":"516.3087","inchikey":"KYHKPCGXLKZMBU-YZYPORCTSA-N","smiles":"C[C@@H]1C[C@]2(CC(C(=O)O2)C)O[C@@]13C[C@@H]([C@@]4([C@@]3(CC(=O)C5=C4[C@H](C[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)O)C)C)O","cluster_id":1397,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H44O7/c1-15-11-29(36-24(15)35)12-16(2)30(37-29)14-21(34)28(7)23-17(31)10-19-25(3,4)20(33)8-9-26(19,5)22(23)18(32)13-27(28,30)6/h15-17,19-21,31,33-34H,8-14H2,1-7H3/t15?,16-,17+,19+,20+,21+,26+,27+,28+,29+,30+/m1/s1","m_plus_h":"517.3160","m_plus_na":"539.2979","origin_reference":{"doi":"10.3390/molecules20023281","pmid":25690289,"authors":"Zhang, Shuang-Shuang; Yu, Zhi-Fang; Wang, Yu-Guang; Ma, Qing-Yun; Huang, Sheng-Zhuo; Hu, Li-Li; Dai, Hao-Fu; Zhao, You-Xing","title":"Three new lanostanoids from the mushroom ganoderma tropicum","journal":"Molecules","year":2015,"volume":"20","issue":"2","pages":"3281-3289"},"origin_organism":{"id":1559,"type":"Fungus","genus":"Ganoderma","species":"tropicum","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":"10.3390/molecules20023281","structure_smiles":"C[C@@H]1C[C@]2(CC(C(=O)O2)C)O[C@@]13C[C@@H]([C@@]4([C@@]3(CC(=O)C5=C4[C@H](C[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)O)C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013823"}],"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]C1(C)C[C@]2(C[C@@]([H])(C)[C@]3(C[C@]([H])(O)[C@@]4(C)C5=C(C(=O)C[C@]34C)[C@@]3(C)CC[C@]([H])(O)C(C)(C)[C@]3([H])C[C@]5([H])O)O2)OC1=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=KYHKPCGXLKZMBU-YZYPORCTSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001125","name":"Steroid lactones","chemont_id":"CHEMONTID:0001125","description":"Sterol lipids containing a lactone moiety linked to the steroid skeleton."},"ancestors":["11-oxosteroids","14-alpha-methylsteroids","3-beta-hydroxysteroids","3-hydroxysteroids","7-hydroxysteroids","Acetals","Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Ethers","Gamma butyrolactones","Hydrocarbon derivatives","Hydroxysteroids","Ketals","Ketones","Lactones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxosteroids","Polyols","Prenol lipids","Secondary alcohols","Steroid lactones","Steroids and steroid derivatives","Tetrahydrofurans","Triterpenoids","Withanolides and derivatives"],"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 withanolides and derivatives. 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This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["triterpenoid (CHEBI:36615)","7-hydroxy steroid (CHEBI:36844)","3beta-hydroxy steroid (CHEBI:36836)","steroid (CHEBI:35341)","11-oxo steroid (CHEBI:47787)","ketal (CHEBI:59777)","cyclohexenones (CHEBI:48953)","gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","withanolide (CHEBI:74716)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","oxo steroid (CHEBI:35789)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","acetal (CHEBI:59769)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","alcohol (CHEBI:30879)","steroid lactone (CHEBI:26766)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C30 isoprenoids (triterpenes) (PR0106)","Sterol Lipids (ST)","Withanolides and derivatives (ST0116)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}