{"id":12016,"npaid":"NPA012016","original_name":"3-Hexanone","mol_formula":"C6H12O","mol_weight":"100.1610","exact_mass":"100.0888","inchikey":"PFCHFHIRKBAQGU-UHFFFAOYSA-N","smiles":"CCCC(=O)CC","cluster_id":4566,"node_id":3340,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3","m_plus_h":"101.0961","m_plus_na":"123.0780","origin_reference":{"doi":"10.1016/s0045-6535(99)00015-6","pmid":null,"authors":"Fischer, Guido; Schwalbe, Regina; Möller, Manfred; Ostrowski, Rene; Dott, Wolfgang","title":"Species-specific production of microbial volatile organic compounds (MVOC) by airborne fungi from a compost facility","journal":"Chemosphere","year":1999,"volume":"39","issue":"5","pages":"795-810"},"origin_organism":{"id":2142,"type":"Fungus","genus":"Monascus","species":"purpureus strain CCM 8152","taxon":{"id":1254,"name":"Monascus","rank":"genus","taxon_db":"mycobank","external_id":"3247","ncbi_id":5097,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1252,"name":"Monascaceae","rank":"family","taxon_db":"mycobank","external_id":"81018","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0045-6535(99)00015-6","structure_smiles":"CCCC(=O)CC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425130%3%HMDB:HMDB00753-1078&3-Hexanone"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425888%3%HMDB:HMDB00753-1077&3-Hexanone"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000426203%3%HMDB:HMDB00753-1079&3-Hexanone"},{"external_db_name":"npmrd","external_db_code":"NP0000458"}],"classyfire":{"class":{"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."},"smiles":"CCCC(=O)CC","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=PFCHFHIRKBAQGU-UHFFFAOYSA-N","subclass":{"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."},"ancestors":["Carbonyl compounds","Chemical entities","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds"],"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 ketones. These are organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.","substituents":["Ketone","Organic oxide","Hydrocarbon derivative","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},"intermediate_nodes":[],"alternative_parents":[{"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":[{"source":"LIPID MAPS","source_id":"LMFA12000049","annotations":["Oxygenated hydrocarbons"]},{"source":"META CYC","source_id":"CPD-13223","annotations":["a ketone"]}],"predicted_chebi_terms":["organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ketone (CHEBI:17087)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Oxygenated hydrocarbons"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyls"]}}