{"id":15410,"npaid":"NPA015410","original_name":"(cyano(hydroxy)methyl)phosphonic acid","mol_formula":"C2H4NO4P","mol_weight":"137.0310","exact_mass":"136.9878","inchikey":"AJOBTOBDRQHEBJ-REOHCLBHSA-N","smiles":"C(#N)[C@@H](O)P(=O)(O)O","cluster_id":5374,"node_id":3823,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C2H4NO4P/c3-1-2(4)8(5,6)7/h2,4H,(H2,5,6,7)/t2-/m0/s1","m_plus_h":"137.9951","m_plus_na":"159.9770","origin_reference":{"doi":"10.1021/np400722m","pmid":24437999,"authors":"Cioni, Joel P; Doroghazi, James R; Ju, Kou-San; Yu, Xiaomin; Evans, Bradley S; Lee, Jaeheon; Metcalf, William W","title":"Cyanohydrin phosphonate natural product from Streptomyces regensis","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"2","pages":"243-249"},"origin_organism":{"id":2441,"type":"Bacterium","genus":"Streptomyces","species":"regensis WC-3744","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np400722m","structure_smiles":"C(#N)[C@@H](O)P(=O)(O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012424"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000419","name":"Organic phosphonic acids and derivatives","chemont_id":"CHEMONTID:0000419","description":"Organic compounds containing phosphonic acid or a derivative thereof."},"smiles":"O[C@H](C#N)P(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=AJOBTOBDRQHEBJ-REOHCLBHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001302","name":"Organic phosphonic acids","chemont_id":"CHEMONTID:0001302","description":"Organic compounds containing phosphonic acid."},"ancestors":["Alpha-hydroxynitriles","Chemical entities","Cyanohydrins","Hydrocarbon derivatives","Nitriles","Organic acids and derivatives","Organic compounds","Organic cyanides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic phosphonic acids","Organic phosphonic acids and derivatives","Organonitrogen compounds","Organooxygen compounds","Organophosphorus compounds","Organopnictogen compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.","substituents":["Organophosphonic acid","Alpha-hydroxynitrile","Cyanohydrin","Nitrile","Carbonitrile","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organophosphorus compound","Organooxygen compound","Organonitrogen compound","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001302","name":"Organic phosphonic acids","chemont_id":"CHEMONTID:0001302","description":"Organic compounds containing phosphonic acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001375","name":"Cyanohydrins","chemont_id":"CHEMONTID:0001375","description":"Organic compounds containing the cyanohydrin functional group, -C(OH)CN."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004454","name":"Alpha-hydroxynitriles","chemont_id":"CHEMONTID:0004454","description":"Organonitrogen compounds that contain a hydroxyl group located on the carbon at the position alpha to a carbonitrile group. They have the general formula RC(OH)C#N."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen 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."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyanohydrin (CHEBI:23437)","nitrile (CHEBI:18379)","organooxygen compound (CHEBI:36963)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organophosphorus compound (CHEBI:25710)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phosphonic acids (CHEBI:26069)","chemical entity (CHEBI:24431)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","cyanides (CHEBI:23424)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Carbohydrates"],"superclass_results":[]}}