{"id":6707,"npaid":"NPA006707","original_name":"(E)4-Oxonon-2-enoic acid","mol_formula":"C9H14O3","mol_weight":"170.2080","exact_mass":"170.0943","inchikey":"QHYBPAALYZNWPK-VOTSOKGWSA-N","smiles":"CCCCCC(=O)/C=C/C(=O)O","cluster_id":3080,"node_id":2351,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H14O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-7H,2-5H2,1H3,(H,11,12)/b7-6+","m_plus_h":"171.1016","m_plus_na":"193.0835","origin_reference":{"doi":"10.7164/antibiotics.49.826","pmid":8823520,"authors":"PFEFFERLE, CHRISTOPH; KEMPTER, CHRISTOPH; METZGER, JÖRG W.; FIEDLER, HANS-PETER","title":"(E)-4-Oxonon-2-enoic Acid, an Antibiotically Active Fatty Acid Produced by Streptomyces olivaceus Tue 4018","journal":"Journal of Antibiotics","year":1996,"volume":"49","issue":"8","pages":"826-828"},"origin_organism":{"id":1348,"type":"Bacterium","genus":"Streptomyces","species":"olivaceus","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":"10.7164/antibiotics.49.826","structure_smiles":"CCCCCC(=O)/C=C/C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005742588%Massbank:PR309115 FA 9:2+1O%3"},{"external_db_name":"npmrd","external_db_code":"NP0023262"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000389","name":"Keto acids and derivatives","chemont_id":"CHEMONTID:0000389","description":"Organic compounds containing a ketone group and a carboxylic acid group."},"smiles":"CCCCCC(=O)\\C=C\\C(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=QHYBPAALYZNWPK-VOTSOKGWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001415","name":"Medium-chain keto acids and derivatives","chemont_id":"CHEMONTID:0001415","description":"Keto acids with a 6 to 12  carbon atoms long side chain."},"ancestors":["Acryloyl compounds","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Enones","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Keto acids and derivatives","Ketones","Lipids and lipid-like molecules","Medium-chain keto acids and derivatives","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Unsaturated fatty acids"],"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 medium-chain keto acids and derivatives. These are keto acids with a 6 to 12  carbon atoms long side chain.","substituents":["Medium-chain keto acid","Branched fatty acid","Methyl-branched fatty acid","Fatty acyl","Unsaturated fatty acid","Acryloyl-group","Enone","Alpha,beta-unsaturated ketone","Ketone","Carboxylic acid derivative","Carboxylic acid","Monocarboxylic acid or derivatives","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Organooxygen compound","Organic oxide","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001415","name":"Medium-chain keto acids and derivatives","chemont_id":"CHEMONTID:0001415","description":"Keto acids with a 6 to 12  carbon atoms long side chain."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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":[],"predicted_chebi_terms":["methyl-branched fatty acid (CHEBI:62499)","unsaturated fatty acid (CHEBI:27208)","enone (CHEBI:51689)","olefinic compound (CHEBI:78840)","ketone (CHEBI:17087)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","oxo carboxylic acid (CHEBI:25754)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Unsaturated fatty acids (FA0103)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":false,"class_results":["Oxo fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}