{"id":19646,"npaid":"NPA019646","original_name":"3-Methoxydocosanoic acid","mol_formula":"C23H46O3","mol_weight":"370.6180","exact_mass":"370.3447","inchikey":"KSGSTJWFQSWMDL-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCCCCCCCCCC(CC(=O)O)OC","cluster_id":151,"node_id":143,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26-2)21-23(24)25/h22H,3-21H2,1-2H3,(H,24,25)","m_plus_h":"371.3520","m_plus_na":"393.3339","origin_reference":{"doi":"10.1016/j.phytochem.2005.02.011","pmid":15797605,"authors":"Muchembled, Jérôme; Sahraoui, Anissa Lounès-Hadj; Laruelle, Frédéric; Palhol, Fabien; Couturier, Daniel; Grandmougin-Ferjani, Anne; Sancholle, Michel","title":"Methoxylated fatty acids in Blumeria graminis conidia","journal":"Phytochemistry","year":2005,"volume":"66","issue":"7","pages":"793-796"},"origin_organism":{"id":5236,"type":"Fungus","genus":"Blumeria","species":"graminis","taxon":{"id":1198,"name":"Blumeria","rank":"genus","taxon_db":"mycobank","external_id":"600","ncbi_id":34372,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1150,"name":"Leotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501487","ncbi_id":147548},{"id":1196,"name":"Erysiphales","rank":"order","taxon_db":"mycobank","external_id":"816412","ncbi_id":5120},{"id":1197,"name":"Erysiphaceae","rank":"family","taxon_db":"mycobank","external_id":"80754","ncbi_id":34371}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2005.02.011","structure_smiles":"CCCCCCCCCCCCCCCCCCCC(CC(=O)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005799"}],"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":"CCCCCCCCCCCCCCCCCCCC(CC(O)=O)OC","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=KSGSTJWFQSWMDL-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","Dialkyl ethers","Ethers","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Very long-chain 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 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","Monocarboxylic acid or derivatives","Ether","Dialkyl ether","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/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/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/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":["monocarboxylic acid (CHEBI:25384)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","very long-chain fatty acid (CHEBI:27283)","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":["Methoxy fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}