{"id":31442,"npaid":"NPA031442","original_name":"2,2,6-Trimethylcyclohexanone","mol_formula":"C9H16O","mol_weight":"140.2260","exact_mass":"140.1201","inchikey":"ZPVOLGVTNLDBFI-UHFFFAOYSA-N","smiles":"CC1CCCC(C)(C)C1=O","cluster_id":9150,"node_id":6141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3","m_plus_h":"141.1274","m_plus_na":"163.1093","origin_reference":{"doi":"10.2166/wst.2004.0531","pmid":null,"authors":"C. Höckelmann; F. Jüttner","title":"Volatile organic compound (VOC) analysis and sources of limonene, cyclohexanone and straight chain aldehydes in axenic cultures of Calothrix and Plectonema","journal":"Water Science and Technology","year":2004,"volume":"49","issue":"9","pages":"47-54"},"origin_organism":{"id":10413,"type":"Bacterium","genus":"Calothrix","species":"& Plectonema sp.","taxon":{"id":428,"name":"Calothrix","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1186,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":427,"name":"Calotrichaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2661849}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.2166/wst.2004.0531","structure_smiles":"CC1CCCC(C)(C)C1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"CC1CCCC(C)(C)C1=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=ZPVOLGVTNLDBFI-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","Cyclic ketones","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 cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.","substituents":["Cyclic ketone","Organic oxide","Hydrocarbon derivative","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},"intermediate_nodes":[{"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."}],"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclic ketone (CHEBI:3992)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Apocarotenoids(ε-)"],"pathway_results":["Terpenoids"],"superclass_results":["Apocarotenoids"]}}