{"id":24868,"npaid":"NPA024868","original_name":"Phosphonomycin","mol_formula":"C3H7O4P","mol_weight":"138.0590","exact_mass":"138.0082","inchikey":"YMDXZJFXQJVXBF-STHAYSLISA-N","smiles":"C[C@H]1[C@H](O1)P(=O)(O)O","cluster_id":4526,"node_id":3311,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1","m_plus_h":"139.0155","m_plus_na":"160.9974","origin_reference":{"doi":"10.1126/science.166.3901.122","pmid":5809587,"authors":"Hendlin D; Stapley EO; Jackson M; Wallick H; Miller AK; Wolf FJ; Miller TW; Chaiet L; Kahan FM; Foltz EL; Woodruff HB; Mata JM; Hernandez S; Mochales S","title":"Phosphonomycin, a new antibiotic produced by strains of streptomyces.","journal":"Science","year":1969,"volume":"166","issue":"3901","pages":"122-123"},"origin_organism":{"id":1136,"type":"Bacterium","genus":"Streptomyces","species":"fradiae","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":"10.1126/science.166.3901.122","structure_smiles":"C[C@H]1[C@H](O1)P(=O)(O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000938"},{"external_db_name":"npmrd","external_db_code":"NP0021751"}],"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":"[H][C@@]1(C)O[C@]1([H])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=YMDXZJFXQJVXBF-STHAYSLISA-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":["Chemical entities","Epoxides","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organic phosphonic acids","Organic phosphonic acids and derivatives","Organoheterocyclic compounds","Organooxygen compounds","Organophosphorus compounds","Organopnictogen compounds","Oxacyclic 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","Oxacycle","Organoheterocyclic compound","Oxirane","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organophosphorus compound","Organooxygen compound","Aliphatic heteromonocyclic 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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"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. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:28915","annotations":["epoxide","phosphonic acids"]},{"source":"KEGG","source_id":"C06454","annotations":["Aliphatic compounds"]}],"predicted_chebi_terms":["oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organophosphorus compound (CHEBI:25710)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phosphonic acids (CHEBI:26069)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}