{"id":18242,"npaid":"NPA018242","original_name":"2-acyloxyethylphosphonate","mol_formula":"C18H37O5P","mol_weight":"364.4630","exact_mass":"364.2379","inchikey":"DBJIDTSPKCDNHE-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCCCCCC(=O)OCCP(=O)(O)O","cluster_id":6018,"node_id":419,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H37O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(19)23-16-17-24(20,21)22/h2-17H2,1H3,(H2,20,21,22)","m_plus_h":"365.2452","m_plus_na":"387.2271","origin_reference":{"doi":"10.3390/11070539","pmid":17971725,"authors":"Kaya, Kunimitsu; Morrison, Louise; Codd, Geoffrey; Metcalf, James; Sano, Tomoharu; Takagi, Hiroo; Kubo, Takuya","title":"A Novel Biosurfactant, 2-Acyloxyethylphosphonate, Isolated from Waterblooms of Aphanizomenon flos-aquae","journal":"Molecules","year":2006,"volume":"11","issue":"7","pages":"539-548"},"origin_organism":{"id":3210,"type":"Bacterium","genus":"Aphanizomenon","species":"flos-aquae","taxon":{"id":422,"name":"Aphanizomenon","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1175,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":420,"name":"Aphanizomenonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892259}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/11070539","structure_smiles":"CCCCCCCCCCCCCCCC(=O)OCCP(=O)(O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007397"}],"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":"CCCCCCCCCCCCCCCC(=O)OCCP(O)(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=DBJIDTSPKCDNHE-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"ancestors":["Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organic phosphonic acids","Organic phosphonic acids and derivatives","Organooxygen compounds","Organophosphorus compounds","Organopnictogen 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.","substituents":["Fatty acid ester","Organophosphonic acid derivative","Organophosphonic acid","Carboxylic acid ester","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organophosphorus compound","Organooxygen compound","Carbonyl group","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001302","name":"Organic phosphonic acids","chemont_id":"CHEMONTID:0001302","description":"Organic compounds containing phosphonic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/C0000400","name":"Organophosphorus compounds","chemont_id":"CHEMONTID:0000400","description":"Organic compounds containing the phosphorus atom."},{"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":["phosphonic acids (CHEBI:26069)","carboxylic ester (CHEBI:33308)","monocarboxylic acid (CHEBI:25384)","organophosphorus compound (CHEBI:25710)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","fatty acid ester (CHEBI:35748)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Wax monoesters"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty esters"]}}