{"id":10115,"npaid":"NPA010115","original_name":"Ergosta-7,22-dien-3beta-yl palmitate","mol_formula":"C44H76O2","mol_weight":"637.0900","exact_mass":"636.5845","inchikey":"FNQWAQSWCDRWDH-KIPQSSDWSA-N","smiles":"CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3=CCC2C1)[C@H](C)/C=C/[C@H](C)C(C)C)C)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-23,25,33-37,39-41H,8-21,24,26-32H2,1-7H3/b23-22+/t34-,35+,36?,37-,39+,40?,41?,43-,44+/m0/s1","m_plus_h":"637.5918","m_plus_na":"659.5737","origin_reference":{"doi":"10.1016/0031-9422(93)85177-s","pmid":null,"authors":"Chun-Nan, Lin; Shih-Hsieh, Kuo; Shen-Jeu, Won","title":"Steroids of formosan Ganoderma amboinense","journal":"Phytochemistry","year":1993,"volume":"32","issue":"6","pages":"1549-1551"},"origin_organism":{"id":2695,"type":"Fungus","genus":"Ganoderma","species":"amboinense","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":"10.1016/0031-9422(93)85177-s","structure_smiles":"CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3=CCC2C1)[C@H](C)/C=C/[C@H](C)C(C)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0175194"}],"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. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["steroid (CHEBI:35341)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","steroid ester (CHEBI:47880)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","Steryl esters (ST0102)"]},"npclassifier":{"isglycoside":false,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}