{"id":17695,"npaid":"NPA017695","original_name":"Tirandamycin A","mol_formula":"C22H27NO7","mol_weight":"417.4580","exact_mass":"417.1788","inchikey":"URGUBECARCAPRI-UYWODMNRSA-N","smiles":"C[C@H]1[C@H]2C(=O)[C@H]3[C@](O3)([C@](O2)(O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/O)C)C","cluster_id":192,"node_id":180,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/b7-6+,10-8+,15-13+/t11-,12-,17-,18+,19+,21+,22+/m1/s1","m_plus_h":"418.1861","m_plus_na":"440.1680","origin_reference":{"doi":"10.1021/ja00748a067","pmid":5118218,"authors":"MacKellar, FORREST A; Grostic, MARVIN F; Olson, EDWARD C; Wnuk, RICHARD J","title":"Tirandamycin. I. Structure assignment","journal":"Journal of the American Chemical Society","year":1971,"volume":"93","issue":"19","pages":"4943-4945"},"origin_organism":{"id":5305,"type":"Bacterium","genus":"Streptomyces","species":"flaveolus","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja00748a067","structure_smiles":"C[C@H]1[C@H]2C(=O)[C@H]3[C@](O3)([C@](O2)(O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001052"},{"external_db_name":"npmrd","external_db_code":"NP0021547"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002943","name":"Dioxepanes","chemont_id":"CHEMONTID:0002943","description":"Compounds containing a dioxepane ring, which is a seven-membered aliphatic saturated ring with two oxygen atoms and five carbon atoms."},"smiles":"C[C@H](\\C=C(/C)\\C=C\\C(\\O)=C1\\C(=O)CNC1=O)[C@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)C(=O)[C@@H]1O[C@]21C","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=URGUBECARCAPRI-UYWODMNRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002946","name":"1,4-dioxepanes","chemont_id":"CHEMONTID:0002946","description":"Dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively."},"ancestors":["1,3-dioxanes","1,4-dioxepanes","Acetals","Aldehydes","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dialkyl ethers","Dioxanes","Dioxepanes","Enols","Epoxides","Ethers","Hydrocarbon derivatives","Ketals","Ketones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Pyrrolidine-2-ones","Pyrrolidine-3-ones","Pyrrolidines","Pyrrolidones","Secondary carboxylic acid amides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as 1,4-dioxepanes. 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