{"id":17560,"npaid":"NPA017560","original_name":"Isobongkrekic acid,","mol_formula":"C28H38O7","mol_weight":"486.6050","exact_mass":"486.2618","inchikey":"SHCXABJSXUACKU-WUTQZGRKSA-N","smiles":"C[C@@H](C/C=C/CC/C=C/C=C\\C[C@H](/C(=C\\C=C(/C)\\C(=O)O)/C)OC)/C=C/C(=C\\C(=O)O)/CC(=O)O","cluster_id":5883,"node_id":4135,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1","m_plus_h":"487.2691","m_plus_na":"509.2510","origin_reference":{"doi":"10.1021/bi00656a012","pmid":1276139,"authors":"Lauquin, Guy JM; Duplaa, Anne M; Klein, Gerard; Rousseau, Albert; Vignais, Pierre V","title":"Isobongkrekic acid, a new inhibitor of mitochondrial ADP-ATP transport: radioactive labeling and chemical and biological properties","journal":"Biochemistry","year":1976,"volume":"15","issue":"11","pages":"2323-2327"},"origin_organism":{"id":5286,"type":"Bacterium","genus":"Pseudomonas","species":"cocovenenans","taxon":{"id":86,"name":"Pseudomonas","rank":"genus","taxon_db":"lpsn","external_id":"517405","ncbi_id":286,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":80,"name":"Pseudomonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":72274},{"id":84,"name":"Pseudomonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":135621}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/bi00656a012","structure_smiles":"C[C@@H](C/C=C/CC/C=C/C=C\\C[C@H](/C(=C\\C=C(/C)\\C(=O)O)/C)OC)/C=C/C(=C\\C(=O)O)/CC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000173"},{"external_db_name":"npmrd","external_db_code":"NP0004618"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CO[C@H](C\\C=C/C=C/CC\\C=C\\C[C@H](C)\\C=C\\C(\\CC(O)=O)=C/C(O)=O)C(\\C)=C/C=C(\\C)C(O)=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=SHCXABJSXUACKU-WUTQZGRKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},"ancestors":["Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Tricarboxylic acids and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. 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