{"id":586,"npaid":"NPA000586","original_name":"Thailandamide lactone","mol_formula":"C43H55NO8","mol_weight":"713.9120","exact_mass":"713.3928","inchikey":"TXLZSYDNMDHWLZ-HOZUMRSTSA-N","smiles":"C[C@@H]1[C@@H]([C@](OC1=O)(C)/C=C/C=C/C(=C/C=C/C(=C/C(=O)/C=C/C=C(\\C)/C=C/C(C)NC(=O)C(C)C/C=C/CC(CC2=CC=C(C=C2)O)O)/O)/C)OC","cluster_id":438,"node_id":396,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C43H55NO8/c1-30(14-10-11-27-43(6)40(51-7)34(5)42(50)52-43)15-12-19-38(47)29-39(48)20-13-16-31(2)21-22-33(4)44-41(49)32(3)17-8-9-18-37(46)28-35-23-25-36(45)26-24-35/h8-16,19-27,29,32-34,37,40,45-47H,17-18,28H2,1-7H3,(H,44,49)/b9-8+,14-10+,19-12+,20-13+,22-21+,27-11+,30-15+,31-16+,38-29-/t32?,33?,34-,37?,40+,43+/m1/s1","m_plus_h":"714.4001","m_plus_na":"736.3820","origin_reference":{"doi":"10.1021/ja105003g","pmid":20853892,"authors":"Ishida, Keishi; Lincke, Thorger; Behnken, Swantje; Hertweck, Christian","title":"Induced biosynthesis of cryptic polyketide metabolites in a Burkholderia thailandensis quorum sensing mutant","journal":"Journal of the American Chemical Society","year":2010,"volume":"132","issue":"40","pages":"13966-13968"},"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":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja105003g","structure_smiles":"C[C@@H]1[C@@H]([C@](OC1=O)(C)/C=C/C=C/C(=C/C=C/C(=C/C(=O)/C=C/C=C(\\C)/C=C/C(C)NC(=O)C(C)C/C=C/CC(CC2=CC=C(C=C2)O)O)/O)/C)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000186"},{"external_db_name":"npmrd","external_db_code":"NP0009481"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"CO[C@H]1[C@@H](C)C(=O)O[C@@]1(C)\\C=C\\C=C\\C(\\C)=C\\C=C\\C(\\O)=C\\C(=O)\\C=C\\C=C(/C)\\C=C\\C(C)NC(=O)C(C)C\\C=C\\CC(O)CC1=CC=C(O)C=C1","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=TXLZSYDNMDHWLZ-HOZUMRSTSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acryloyl compounds","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Enols","Enones","Ethers","Fatty Acyls","Fatty amides","Gamma butyrolactones","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxolanes","Phenols","Secondary alcohols","Secondary carboxylic acid amides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","fatty amide (CHEBI:29348)","gamma-lactone (CHEBI:37581)","enone (CHEBI:51689)","enol (CHEBI:33823)","oxolanes (CHEBI:26912)","olefinic compound (CHEBI:78840)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","phenols (CHEBI:33853)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}