{"id":12681,"npaid":"NPA012681","original_name":"Gymnasterone A","mol_formula":"C45H67NO5","mol_weight":"702.0330","exact_mass":"701.5019","inchikey":"TVFMBZOZGJABCW-ITNXSPAMSA-N","smiles":"CCCCCC[C@@H](C)/C=C(\\C)/C=C/C(=O)N[C@@]1(C[C@H]2C[C@@H]([C@@]3([C@]2(C4=C1C(=O)C5=C[C@H](CC[C@@]5([C@H]4CC3)C)O)O)C)[C@H](C)/C=C/[C@H](C)C(C)C)C=O","cluster_id":4733,"node_id":3436,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C45H67NO5/c1-10-11-12-13-14-29(4)23-30(5)15-18-38(49)46-44(27-47)26-33-24-36(32(7)17-16-31(6)28(2)3)43(9)22-20-35-39(45(33,43)51)40(44)41(50)37-25-34(48)19-21-42(35,37)8/h15-18,23,25,27-29,31-36,48,51H,10-14,19-22,24,26H2,1-9H3,(H,46,49)/b17-16+,18-15+,30-23+/t29-,31+,32-,33-,34+,35+,36-,42-,43-,44+,45+/m1/s1","m_plus_h":"702.5092","m_plus_na":"724.4911","origin_reference":{"doi":"10.1021/np070165m","pmid":17988094,"authors":"Amagata, Taro; Tanaka, Makoto; Yamada, Takeshi; Doi, Mitsunobu; Minoura, Katsuhiko; Ohishi, Hirofumi; Yamori, Takao; Numata, Atsushi","title":"Variation in cytostatic constituents of a sponge-derived Gymnascella dankaliensis by manipulating the carbon source","journal":"Journal of Natural Products","year":2007,"volume":"70","issue":"11","pages":"1731-1740"},"origin_organism":{"id":311,"type":"Fungus","genus":"Gymnascella","species":"dankaliensis","taxon":{"id":1221,"name":"Gymnascella","rank":"genus","taxon_db":"mycobank","external_id":"2164","ncbi_id":78593,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1213,"name":"Onygenales","rank":"order","taxon_db":"mycobank","external_id":"90487","ncbi_id":33183},{"id":1219,"name":"Gymnoascaceae","rank":"family","taxon_db":"mycobank","external_id":"80822","ncbi_id":37243}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np070165m","structure_smiles":"CCCCCC[C@@H](C)/C=C(\\C)/C=C/C(=O)N[C@@]1(C[C@H]2C[C@@H]([C@@]3([C@]2(C4=C1C(=O)C5=C[C@H](CC[C@@]5([C@H]4CC3)C)O)O)C)[C@H](C)/C=C/[C@H](C)C(C)C)C=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007404"}],"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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