{"id":15728,"npaid":"NPA015728","original_name":"methyl antcinate G","mol_formula":"C32H46O6","mol_weight":"526.7140","exact_mass":"526.3294","inchikey":"OQSIHFQGHSHRHF-SLKUILBDSA-N","smiles":"C[C@H]1C2C[C@H](C3=C(C2(CCC1=O)C)C(=O)CC4([C@H]3CCC4C(C)CCC(=C)C(C)C(=O)OC)C)OC(=O)C","cluster_id":882,"node_id":763,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H46O6/c1-17(19(3)30(36)37-8)9-10-18(2)22-11-12-23-28-27(38-21(5)33)15-24-20(4)25(34)13-14-31(24,6)29(28)26(35)16-32(22,23)7/h18-20,22-24,27H,1,9-16H2,2-8H3/t18?,19?,20-,22?,23-,24?,27+,31?,32?/m0/s1","m_plus_h":"527.3367","m_plus_na":"549.3186","origin_reference":{"doi":"10.1016/0031-9422(95)00541-2","pmid":null,"authors":"Cherng, I-Hwa; Wu, De-Peng; Chiang, Hung-Cheh","title":"Triterpenoids from Antrodia cinnamomea","journal":"Phytochemistry","year":1996,"volume":"41","issue":"1","pages":"263-267"},"origin_organism":{"id":1954,"type":"Fungus","genus":"Antrodia","species":"cinnamomea","taxon":{"id":1519,"name":"Antrodia","rank":"genus","taxon_db":"mycobank","external_id":"17083","ncbi_id":40415,"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":"10.1016/0031-9422(95)00541-2","structure_smiles":"C[C@H]1C2C[C@H](C3=C(C2(CCC1=O)C)C(=O)CC4([C@H]3CCC4C(C)CCC(=C)C(C)C(=O)OC)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0307250"}],"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":"COC(=O)C(C)C(=C)CCC(C)C1CC[C@H]2C3=C(C(=O)CC12C)C1(C)CCC(=O)[C@@H](C)C1C[C@H]3OC(C)=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=OQSIHFQGHSHRHF-SLKUILBDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003567","name":"Ergostane steroids","chemont_id":"CHEMONTID:0003567","description":"Steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position."},"ancestors":["11-oxosteroids","3-oxosteroids","Bile acids, alcohols and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dicarboxylic acids and derivatives","Ergostane steroids","Ergosterols and derivatives","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Steroid esters","Steroids and steroid 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 ergosterols and derivatives. 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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)","3-oxo steroid (CHEBI:47788)","11-oxo steroid (CHEBI:47787)","cyclohexenones (CHEBI:48953)","dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ergostanoid (CHEBI:50403)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","oxo steroid (CHEBI:35789)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Bile acids and derivatives (ST04)","Steryl esters (ST0102)","Sterol Lipids (ST)","Dicarboxylic acids (FA0117)","Ergosterols and C24-methyl derivatives (ST0103)"]},"npclassifier":{"isglycoside":false,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}