{"id":11692,"npaid":"NPA011692","original_name":"(22E)-Cholesta-4,6,8(14),22-tetraen-3-on","mol_formula":"C27H38O","mol_weight":"378.6000","exact_mass":"378.2923","inchikey":"AJRNPFZYKICTEM-AQAVSRJYSA-N","smiles":"C[C@H](/C=C/CC(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C","cluster_id":2164,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,17-19,23,25H,7,11-16H2,1-5H3/b8-6+/t19-,23-,25+,26+,27-/m1/s1","m_plus_h":"379.2996","m_plus_na":"401.2815","origin_reference":{"doi":"10.1021/np020301h","pmid":12502330,"authors":"Quang, Dang Ngoc; Hashimoto, Toshihiro; Tanaka, Masami; Baumgartner, Manuela; Stadler, Marc; Asakawa, Yoshinori","title":"Chemical Constituents of the Ascomycete Daldinia concentrica","journal":"Journal of Natural Products","year":2002,"volume":"65","issue":"12","pages":"1869-1874"},"origin_organism":{"id":62,"type":"Fungus","genus":"Daldinia","species":"concentrica","taxon":{"id":996,"name":"Daldinia","rank":"genus","taxon_db":"mycobank","external_id":"1408","ncbi_id":42360,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":994,"name":"Hypoxylaceae","rank":"family","taxon_db":"mycobank","external_id":"81885","ncbi_id":2033035}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np020301h","structure_smiles":"C[C@H](/C=C/CC(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004459"}],"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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