{"id":5551,"npaid":"NPA005551","original_name":"Anicequol","mol_formula":"C30H48O6","mol_weight":"504.7080","exact_mass":"504.3451","inchikey":"LWMKDRSIMLTGDK-TZEVRYHJSA-N","smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@H](C(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)OC(=O)C","cluster_id":2318,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H48O6/c1-15(2)16(3)8-9-17(4)25-23(36-18(5)31)13-20-24-26(22(33)14-30(20,25)7)29(6)11-10-19(32)12-21(29)27(34)28(24)35/h8-9,15-17,19-26,28,32-33,35H,10-14H2,1-7H3/b9-8+/t16-,17+,19-,20-,21+,22-,23-,24-,25-,26-,28+,29-,30-/m0/s1","m_plus_h":"505.3524","m_plus_na":"527.3343","origin_reference":{"doi":"10.7164/antibiotics.55.371","pmid":12061544,"authors":"Igarashi, Yasuhiro; Sekine, Akira; Fukazawa, Hidesuke; Uehara, Yoshimasa; Yamaguchi, Kentaro; Endo, Yasuyuki; Okuda, Toru; Furumai, Toru; Oki, Toshikazu","title":"Anicequol, a novel inhibitor for anchorage-independent growth of tumor cells from Penicillium aurantiogriseum Dierckx TP-F0213","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"4","pages":"371-376"},"origin_organism":{"id":2875,"type":"Fungus","genus":"Penicillium","species":"aurantiogriseum Dierckx TP-F0213","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.371","structure_smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@H](C(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004202"}],"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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