{"id":8975,"npaid":"NPA008975","original_name":"Thailandamide","mol_formula":"C43H59NO8","mol_weight":"717.9440","exact_mass":"717.4241","inchikey":"OLQJTQUNKZJRHG-SIMXWEICSA-N","smiles":"CC(C/C=C/CC(CC1=CC=C(C=C1)O)O)C(=O)NC(C)/C=C/C(=C/C=C/C(=O)CC(C/C=C/C(=C/C=C/C=C(\\C)/C(C(C)C(=O)O)OC)/C)O)/C","cluster_id":3774,"node_id":396,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C43H59NO8/c1-30(14-8-9-17-32(3)41(52-7)35(6)43(50)51)15-12-20-39(47)29-40(48)21-13-16-31(2)22-23-34(5)44-42(49)33(4)18-10-11-19-38(46)28-36-24-26-37(45)27-25-36/h8-17,21-27,33-35,38-39,41,45-47H,18-20,28-29H2,1-7H3,(H,44,49)(H,50,51)/b9-8+,11-10+,15-12+,21-13+,23-22+,30-14+,31-16+,32-17+","m_plus_h":"718.4314","m_plus_na":"740.4133","origin_reference":{"doi":"10.1002/anie.201200067","pmid":22517609,"authors":"Ishida, Keishi; Lincke, Thorger; Hertweck, Christian","title":"Assembly and Absolute Configuration of Short-Lived Polyketides from Burkholderia thailandensis","journal":"Angewandte Chemie International Edition","year":2012,"volume":"51","issue":"22","pages":"5470-5474"},"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":"10.1002/anie.201200067","structure_smiles":"CC(C/C=C/CC(CC1=CC=C(C=C1)O)O)C(=O)NC(C)/C=C/C(=C/C=C/C(=O)CC(C/C=C/C(=C/C=C/C=C(\\C)/C(C(C)C(=O)O)OC)/C)O)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000186"},{"external_db_name":"npmrd","external_db_code":"NP0010753"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"COC(C(C)C(O)=O)C(\\C)=C\\C=C\\C=C(/C)\\C=C\\CC(O)CC(=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=OLQJTQUNKZJRHG-SIMXWEICSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acryloyl compounds","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Amino fatty acids","Benzene and substituted derivatives","Benzenoids","Beta-hydroxy ketones","Branched fatty acids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Eicosanoids","Enones","Ethers","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Hydrocarbon derivatives","Hydroxy fatty acids","Ketones","Lipids and lipid-like molecules","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Other hydroxyeicosapolyenoic acids","Phenols","Secondary alcohols","Secondary carboxylic acid amides","Unsaturated fatty acids","Very long-chain fatty acids","b'-hydroxy-alpha,beta-unsaturated ketones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.","substituents":["Very long-chain fatty acid","Hydroxyeicosapolyenoic acid","Eicosanoid","1-hydroxy-2-unsubstituted benzenoid","Amino fatty acid","B'-hydroxy-alpha,beta-unsaturated-ketone","Hydroxy fatty acid","Methyl-branched fatty acid","Phenol","Branched fatty acid","Fatty amide","Monocyclic benzene moiety","Beta-hydroxy ketone","Benzenoid","Unsaturated fatty acid","N-acyl-amine","Enone","Acryloyl-group","Alpha,beta-unsaturated ketone","Ketone","Secondary carboxylic acid amide","Secondary alcohol","Carboxamide group","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Monocarboxylic acid or derivatives","Ether","Organonitrogen compound","Carbonyl group","Organooxygen compound","Hydrocarbon derivative","Organic nitrogen compound","Alcohol","Organic oxygen compound","Organic oxide","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002950","name":"Very long-chain fatty acids","chemont_id":"CHEMONTID:0002950","description":"Fatty acids with an aliphatic tail that contains at least 22 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001422","name":"Other hydroxyeicosapolyenoic acids","chemont_id":"CHEMONTID:0001422","description":"Hydroxyeicosapolyenoic acids which do not belong to the Hydroxyeicosapentaenoic acids, the Hydroxyeicosatetraenoic acids, or the Hydroxyeicosatrienoic acids."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000489","name":"Amino fatty acids","chemont_id":"CHEMONTID:0000489","description":"Fatty acids containing an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003673","name":"b'-hydroxy-alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003673","description":"Alpha,beta-unsaturated ketones that carry a hydroxyl group at the beta'-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["icosanoid (CHEBI:23899)","phenols (CHEBI:33853)","amino fatty acid (CHEBI:59650)","hydroxy fatty acid (CHEBI:24654)","methyl-branched fatty acid (CHEBI:62499)","enone (CHEBI:51689)","beta-hydroxy ketone (CHEBI:55380)","fatty amide (CHEBI:29348)","benzenes (CHEBI:22712)","unsaturated fatty acid (CHEBI:27208)","olefinic compound (CHEBI:78840)","secondary alcohol (CHEBI:35681)","carboxamide (CHEBI:37622)","monocarboxylic acid (CHEBI:25384)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","very long-chain fatty acid (CHEBI:27283)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Eicosanoids (FA03)","Amino fatty acids (FA0110)","Hydroxy fatty acids (FA0105)","Branched fatty acids (FA0102)","N-acyl amines (FA0802)","Unsaturated fatty acids (FA0103)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}