{"id":14839,"npaid":"NPA014839","original_name":"methyl (2Z,4E)-6(acetyloxy)-5-formyl-7-oxoocta-2,4-dienoate","mol_formula":"C12H14O6","mol_weight":"254.2380","exact_mass":"254.0790","inchikey":"ZDTIBPQJDROEEG-TYASGOSFSA-N","smiles":"CC(=O)C(/C(=C\\C=C/C(=O)OC)/C=O)OC(=O)C","cluster_id":5237,"node_id":3741,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H14O6/c1-8(14)12(18-9(2)15)10(7-13)5-4-6-11(16)17-3/h4-7,12H,1-3H3/b6-4-,10-5-","m_plus_h":"255.0863","m_plus_na":"277.0682","origin_reference":{"doi":"10.1016/j.phytochem.2011.05.003","pmid":21632082,"authors":"Sumarah, Mark W.; Kesting, Julie R.; Sørensen, Dan; Miller, J. David","title":"Antifungal metabolites from fungal endophytes of Pinus strobus","journal":"Phytochemistry","year":2011,"volume":"72","issue":"14-15","pages":"1833-1837"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2011.05.003","structure_smiles":"CC(=O)C(/C(=C\\C=C/C(=O)OC)/C=O)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010084"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"COC(=O)\\C=C/C=C(/C=O)C(OC(C)=O)C(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=ZDTIBPQJDROEEG-TYASGOSFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"ancestors":["Aldehydes","Alpha,beta-unsaturated aldehydes","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated carboxylic esters","Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Enals","Enoate esters","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Medium-chain aldehydes","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.","substituents":["Alpha-acyloxy ketone","Fatty acid ester","Medium-chain aldehyde","Dicarboxylic acid or derivatives","Alpha,beta-unsaturated aldehyde","Enal","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Methyl ester","Carboxylic acid ester","Ketone","Carboxylic acid derivative","Hydrocarbon derivative","Organic oxide","Aldehyde","Carbonyl group","Organic oxygen compound","Organooxygen compound","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002229","name":"Medium-chain aldehydes","chemont_id":"CHEMONTID:0002229","description":"An aldehyde with a chain length containing between 6 and 12 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002436","name":"Enals","chemont_id":"CHEMONTID:0002436","description":"An alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position."},{"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/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":["ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","fatty aldehyde (CHEBI:35746)","dicarboxylic acid (CHEBI:35692)","enoate ester (CHEBI:51702)","enal (CHEBI:51688)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","fatty acid ester (CHEBI:35748)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","aldehyde (CHEBI:17478)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","alpha,beta-unsaturated aldehyde (CHEBI:51718)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Wax monoesters"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty esters"]}}