{"id":14202,"npaid":"NPA014202","original_name":"Benzophenone","mol_formula":"C13H10O","mol_weight":"182.2220","exact_mass":"182.0732","inchikey":"RWCCWEUUXYIKHB-UHFFFAOYSA-N","smiles":"C1=CC=C(C=C1)C(=O)C2=CC=CC=C2","cluster_id":3503,"node_id":2639,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","m_plus_h":"183.0805","m_plus_na":"205.0624","origin_reference":{"doi":"10.1002/cbdv.200590062","pmid":17193176,"authors":"Dickschat, Jeroen S.; Martens, Torben; Brinkhoff, Thorsten; Simon, Meinhard; Schulz, Stefan","title":"Volatiles Released by aStreptomyces Species Isolated from the North Sea","journal":"Chemistry and Biodiversity","year":2005,"volume":"2","issue":"7","pages":"837-865"},"origin_organism":{"id":523,"type":"Bacterium","genus":"Streptomyces","species":"sp. strain GWS-BW-H5","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":"10.1002/cbdv.200590062","structure_smiles":"C1=CC=C(C=C1)C(=O)C2=CC=CC=C2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000579128%3%MassbankEU:UA001501&Benzophenone|diphenylmethanone"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000579129%3%MassbankEU:UA001503&Benzophenone|diphenylmethanone"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135709%Spectral Match to Benzophenone from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003139776%Spectral Match to Benzophenone from NIST14%3"},{"external_db_name":"npmrd","external_db_code":"NP0001390"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"O=C(C1=CC=CC=C1)C1=CC=CC=C1","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=RWCCWEUUXYIKHB-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000120","name":"Benzophenones","chemont_id":"CHEMONTID:0000120","description":"Organic compounds containing a ketone attached to two phenyl groups."},"ancestors":["Aryl ketones","Aryl-phenylketones","Benzene and substituted derivatives","Benzenoids","Benzophenones","Benzoyl derivatives","Carbonyl compounds","Chemical entities","Diphenylmethanes","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenylketones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.","substituents":["Benzophenone","Aryl-phenylketone","Diphenylmethane","Aryl ketone","Benzoyl","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000120","name":"Benzophenones","chemont_id":"CHEMONTID:0000120","description":"Organic compounds containing a ketone attached to two phenyl groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000369","name":"Diphenylmethanes","chemont_id":"CHEMONTID:0000369","description":"Compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004297","name":"Aryl-phenylketones","chemont_id":"CHEMONTID:0004297","description":"Aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"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":"Aromatic homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:41308","annotations":["benzophenones"]}],"predicted_chebi_terms":["diarylmethane (CHEBI:51614)","aromatic ketone (CHEBI:76224)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzophenones (CHEBI:22726)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Chalcones"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Flavonoids"]}}