{"id":440,"npaid":"NPA000440","original_name":"12-methyl-cis-4-tetradecenoic acid","mol_formula":"C15H28O2","mol_weight":"240.3870","exact_mass":"240.2089","inchikey":"VMOMGLBYFJYDMH-VQHVLOKHSA-N","smiles":"CCC(C)CCCCCC/C=C/CCC(=O)O","cluster_id":151,"node_id":143,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H28O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h7,9,14H,3-6,8,10-13H2,1-2H3,(H,16,17)/b9-7+","m_plus_h":"241.2162","m_plus_na":"263.1981","origin_reference":{"doi":"10.1007/bf02535657","pmid":null,"authors":"Henningson, Paul J.; Vick, Brady A.; Bugbee, William M.; Gudmestad, Neil C.","title":"Characterization of 12-methyl-cis-4-tetradecenoic acid from Corynebacterium sepedonicum","journal":"Lipids","year":1988,"volume":"23","issue":"11","pages":"1086-1088"},"origin_organism":{"id":385,"type":"Bacterium","genus":"Corynebacterium","species":"sepedonicum","taxon":{"id":308,"name":"Corynebacterium","rank":"genus","taxon_db":"lpsn","external_id":"515427","ncbi_id":1716,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":306,"name":"Corynebacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85007},{"id":307,"name":"Corynebacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1653}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1007/bf02535657","structure_smiles":"CCC(C)CCCCCC/C=C/CCC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0145324"}],"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":"CCC(C)CCCCCC\\C=C\\CCC(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=VMOMGLBYFJYDMH-VQHVLOKHSA-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":["Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Lipids and lipid-like molecules","Long-chain fatty acids","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Unsaturated fatty acids"],"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. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.","substituents":["Long-chain fatty acid","Methyl-branched fatty acid","Branched fatty acid","Unsaturated fatty acid","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002949","name":"Long-chain fatty acids","chemont_id":"CHEMONTID:0002949","description":"Fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/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/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":[],"predicted_chebi_terms":["methyl-branched fatty acid (CHEBI:62499)","unsaturated fatty acid (CHEBI:27208)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","long-chain fatty acid (CHEBI:15904)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Unsaturated fatty acids (FA0103)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Branched fatty acids","Unsaturated fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}