{"id":24810,"npaid":"NPA024810","original_name":"Burkholdac B","mol_formula":"C23H37N3O6S3","mol_weight":"547.7650","exact_mass":"547.1844","inchikey":"VJXBYUITQBTTQM-XMJNTTDOSA-N","smiles":"CC[C@@H](C)[C@H]1NC(=O)[C@H]2CSSCCC=C[C@@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O","cluster_id":null,"node_id":null,"has_exclusions":true,"synonyms":[],"inchi":"InChI=1S/C23H37N3O6S3/c1-4-14(2)21-18(27)12-20(29)32-15-7-5-6-9-34-35-13-17(23(31)26-21)25-22(30)16(8-10-33-3)24-19(28)11-15/h5,7,14-18,21,27H,4,6,8-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/t14-,15+,16-,17-,18+,21-/m1/s1","m_plus_h":"548.1917","m_plus_na":"570.1736","origin_reference":{"doi":"10.1021/ol200225v","pmid":21348454,"authors":"Biggins JB; Gleber CD; Brady SF","title":"Acyldepsipeptide HDAC inhibitor production induced in Burkholderia thailandensis.","journal":"Organic Letters","year":2011,"volume":"13","issue":"6","pages":"1536-1539"},"origin_organism":{"id":491,"type":"Bacterium","genus":"Burkholderia","species":"thailandensis","taxon":{"id":56,"name":"Burkholderia","rank":"genus","taxon_db":"lpsn","external_id":"515281","ncbi_id":32008,"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":50,"name":"Betaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28216},{"id":51,"name":"Burkholderiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":80840},{"id":55,"name":"Burkholderiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":119060}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1021/ol202197q","structure_smiles":"CC[C@@H](C)[C@H]1NC(=O)[C@H]2CSSCCC=C[C@@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/ol200225v","structure_smiles":"CCC(C)C1C(CC(=O)OC\\2CC(=O)NC(C(=O)NC(CSSCC/C=C2)C(=O)N1)CCSC)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/ol202197q","structure_smiles":"CC[C@@H](C)[C@H]1NC(=O)[C@H]2CSSCCC=C[C@@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O","is_reassignment":true,"version":2}],"exclusions":[{"exclusion_type":"Reassigned to another compound","reference_doi":"10.1021/ol202197q","revised_compound_id":15955}],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000964"},{"external_db_name":"npmrd","external_db_code":"NP0009785"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"CCC(C)C1NC(=O)C2CSSCC\\C=C\\C(CC(=O)NC(CCSC)C(=O)N2)OC(=O)CC1O","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=VJXBYUITQBTTQM-FNORWQNLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":["Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Depsipeptides","Dialkylthioethers","Dipeptides","Hydrocarbon derivatives","Lactams","Lactones","Macrolactams","Macrolide lactams","Macrolides and analogues","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic disulfides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Peptides","Peptidomimetics","Phenylpropanoids and polyketides","Secondary alcohols","Secondary carboxylic acid amides","Sulfenyl compounds","Thioethers"],"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 cyclic depsipeptides. 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