{"id":11638,"npaid":"NPA011638","original_name":"3-Formyl-1-butyl pyrophosphate","mol_formula":"C5H12O8P2","mol_weight":"262.0910","exact_mass":"262.0007","inchikey":"KIJIIIDYDGXWFJ-UHFFFAOYSA-N","smiles":"CC(CCOP(=O)(O)OP(=O)(O)O)C=O","cluster_id":4477,"node_id":3280,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h4-5H,2-3H2,1H3,(H,10,11)(H2,7,8,9)","m_plus_h":"263.0080","m_plus_na":"284.9899","origin_reference":{"doi":"10.1074/jbc.274.45.32079","pmid":10542241,"authors":"Belmant, Christian; Espinosa, Eric; Poupot, Rémy; Peyrat, Marie-Alix; Guiraud, Martine; Poquet, Yannick; Bonneville, Marc; Fournié, Jean-Jacques","title":"3-Formyl-1-butyl Pyrophosphate A Novel Mycobacterial Metabolite-activating Human γδ T Cells","journal":"Journal of Biological Chemistry","year":1999,"volume":"274","issue":"45","pages":"32079-32084"},"origin_organism":{"id":2825,"type":"Bacterium","genus":"Mycobacterium","species":"fortuitum","taxon":{"id":314,"name":"Mycobacterium","rank":"genus","taxon_db":"lpsn","external_id":"516137","ncbi_id":1763,"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":313,"name":"Mycobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1762}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1074/jbc.274.45.32079","structure_smiles":"CC(CCOP(=O)(O)OP(=O)(O)O)C=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0001813"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000463","name":"Organic oxoanionic compounds","chemont_id":"CHEMONTID:0000463","description":"Organic compounds containing an oxoanion."},"smiles":"CC(CCOP(O)(=O)OP(O)(O)=O)C=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=KIJIIIDYDGXWFJ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001804","name":"Organic pyrophosphates","chemont_id":"CHEMONTID:0001804","description":"Organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O."},"ancestors":["Aldehydes","Alkyl phosphates","Carbonyl compounds","Chemical entities","Hydrocarbon derivatives","Monoalkyl phosphates","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxoanionic compounds","Organic oxygen compounds","Organic phosphoric acids and derivatives","Organic pyrophosphates","Organooxygen compounds","Phosphate esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.","substituents":["Organic pyrophosphate","Monoalkyl phosphate","Alkyl phosphate","Phosphoric acid ester","Organic phosphoric acid derivative","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aldehyde","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001804","name":"Organic pyrophosphates","chemont_id":"CHEMONTID:0001804","description":"Organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003458","name":"Monoalkyl phosphates","chemont_id":"CHEMONTID:0003458","description":"Organic compounds containing a phosphate group that is linked to exactly one alkyl chain."},{"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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:59398","annotations":["alkyl diphosphate"]}],"predicted_chebi_terms":["monoalkyl phosphate (CHEBI:25381)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","organic diphosphate (CHEBI:62889)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","phosphoric acid derivative (CHEBI:26079)","phosphoric ester (CHEBI:37734)","alkyl phosphate (CHEBI:22324)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","oxoanion (CHEBI:35406)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Fatty acids"],"superclass_results":[]}}