{"id":3204,"npaid":"NPA003204","original_name":"TMC-169","mol_formula":"C24H35NO3","mol_weight":"385.5480","exact_mass":"385.2617","inchikey":"PBMWGTZJDVBFGK-XSPGZUFDSA-N","smiles":"C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(\\CCCC(/C=C\\C3=O)O)/C)C=C1C)CC(C)C","cluster_id":57,"node_id":53,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)/b10-9-,15-12-/t17-,18+,19?,20+,22+,24-/m1/s1","m_plus_h":"386.2690","m_plus_na":"408.2509","origin_reference":{"doi":"10.7164/antibiotics.52.575","pmid":10470683,"authors":"KOHNO, JUN; NONAKA, NOBUAKI; NISHIO, MAKI; OHNUKI, TETSUO; KAWANO, KIMIO; OKUDA, TORU; KOMATSUBARA, SABURO","title":"TMC-169, a New Antibiotic of the Aspochalasin Group Produced by Aspergillus flavipes","journal":"Journal of Antibiotics","year":1999,"volume":"52","issue":"6","pages":"575-577"},"origin_organism":{"id":191,"type":"Fungus","genus":"Aspergillus","species":"flavipes","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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.52.575","structure_smiles":"C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(\\CCCC(/C=C\\C3=O)O)/C)C=C1C)CC(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002204"},{"external_db_name":"npmrd","external_db_code":"NP0001767"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001819","name":"Isoindoles and derivatives","chemont_id":"CHEMONTID:0001819","description":"Polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring."},"smiles":"[H]\\C1=C([H])\\C([H])(O)CCC\\C(C)=C([H])/[C@@]2([H])C=C(C)[C@@]([H])(C)[C@@]3([H])[C@]([H])(CC(C)C)N=C(O)[C@@]23C1=O","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=PBMWGTZJDVBFGK-XSPGZUFDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002496","name":"Isoindolines","chemont_id":"CHEMONTID:0002496","description":"Heterocyclic compounds containing a 2,3-dihydro-1H-iso-indole moiety."},"ancestors":["Alcohols and polyols","Azacyclic compounds","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Hydrocarbon derivatives","Isoindoles","Isoindoles and derivatives","Isoindolines","Isoindolones","Ketones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Propargyl-type 1,3-dipolar organic compounds","Pyrrolines","Secondary alcohols"],"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 isoindolones. 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