{"id":15699,"npaid":"NPA015699","original_name":"Cis-9,10-methylenehexadecanoic acid","mol_formula":"C17H32O2","mol_weight":"268.4410","exact_mass":"268.2402","inchikey":"MUZYOAHCGSIXJH-JKSUJKDBSA-N","smiles":"CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)O","cluster_id":151,"node_id":143,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H32O2/c1-2-3-4-8-11-15-14-16(15)12-9-6-5-7-10-13-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)/t15-,16+/m0/s1","m_plus_h":"269.2475","m_plus_na":"291.2294","origin_reference":{"doi":"10.5281/zenodo.3541324","pmid":14453599,"authors":"Kaneshiro, T; Marr, A g","title":"cis-9,10-Methylene hexadecanoic acid from the phospholipids of Escherichia coli","journal":"Journal of Biological Chemistry","year":1961,"volume":"236","issue":null,"pages":"2615-2619"},"origin_organism":{"id":294,"type":"Bacterium","genus":"Escherichia","species":"coli","taxon":{"id":91,"name":"Escherichia","rank":"genus","taxon_db":"lpsn","external_id":"515602","ncbi_id":561,"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":87,"name":"Enterobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":91347},{"id":88,"name":"Enterobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":543}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541324","structure_smiles":"CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000075362%3%cis-9,10-methylene-hexadecanoic&acid"},{"external_db_name":"npmrd","external_db_code":"NP0004883"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=MUZYOAHCGSIXJH-JKSUJKDBSA-N"}],"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":"CCCCCC[C@H]1C[C@H]1CCCCCCCC(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=MUZYOAHCGSIXJH-JKSUJKDBSA-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","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Lipids and lipid-like molecules","Medium-chain fatty acids","Monocarboxylic acids and derivatives","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 medium-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 homomonocyclic compounds","external_descriptors":[{"source":"LIPID MAPS","source_id":"LMFA01140026","annotations":["Carbocyclic fatty acids"]}],"predicted_chebi_terms":["monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","medium-chain fatty acid (CHEBI:59554)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Carbocyclic fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}