{"id":5165,"npaid":"NPA005165","original_name":"Eicosanedioic acid","mol_formula":"C20H38O4","mol_weight":"342.5200","exact_mass":"342.2770","inchikey":"JJOJFIHJIRWASH-UHFFFAOYSA-N","smiles":"C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O","cluster_id":151,"node_id":143,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)","m_plus_h":"343.2843","m_plus_na":"365.2662","origin_reference":{"doi":"10.1128/jb.179.8.2766-2768.1997","pmid":9098079,"authors":"Carballeira, N M; Reyes, M; Sostre, A; Huang, H; Verhagen, M F; Adams, M W","title":"Unusual fatty acid compositions of the hyperthermophilic archaeon Pyrococcus furiosus and the bacterium Thermotoga maritima","journal":"Journal of Bacteriology","year":1997,"volume":"179","issue":"8","pages":"2766-2768"},"origin_organism":{"id":2440,"type":"Bacterium","genus":"Pyrococcus","species":"furiosus","taxon":{"id":588,"name":"Pyrococcus","rank":"genus","taxon_db":"lpsn","external_id":"517103","ncbi_id":2260,"ancestors":[{"id":565,"name":"Archaea","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2157},{"id":566,"name":"Euryarchaeota","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":28890},{"id":585,"name":"Thermococci","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":183968},{"id":586,"name":"Thermococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":2258},{"id":587,"name":"Thermococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2259}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1128/jb.179.8.2766-2768.1997","structure_smiles":"C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023410"}],"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":"OC(=O)CCCCCCCCCCCCCCCCCCC(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=JJOJFIHJIRWASH-UHFFFAOYSA-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":["Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Lipids and lipid-like molecules","Long-chain fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds"],"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 long-chain fatty acids. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:73728","annotations":["alpha,omega-dicarboxylic acid"]},{"source":"LIPID MAPS","source_id":"LMFA01170035","annotations":["Dicarboxylic acids"]}],"predicted_chebi_terms":["dicarboxylic acid (CHEBI:35692)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","long-chain fatty acid (CHEBI:15904)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Dicarboxylic acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}