{"id":10131,"npaid":"NPA010131","original_name":"Phomapyrone E","mol_formula":"C14H18O4","mol_weight":"250.2940","exact_mass":"250.1205","inchikey":"MOPXMSJFYITBHO-RMKNXTFCSA-N","smiles":"CC1=C(C=C(OC1=O)/C(=C/C(C)C(=O)C)/C)OC","cluster_id":186,"node_id":174,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H18O4/c1-8(11(4)15)6-9(2)12-7-13(17-5)10(3)14(16)18-12/h6-8H,1-5H3/b9-6+","m_plus_h":"251.1278","m_plus_na":"273.1097","origin_reference":{"doi":"10.1016/j.phytochem.2004.10.011","pmid":15649514,"authors":"C. Pedras, M. Soledade; Chumala, Paulos B.","title":"Phomapyrones from blackleg causing phytopathogenic fungi: Isolation, structure determination, biosyntheses and biological activity","journal":"Phytochemistry","year":2005,"volume":"66","issue":"1","pages":"81-87"},"origin_organism":{"id":2232,"type":"Fungus","genus":"Leptosphaeria","species":"maculans","taxon":{"id":684,"name":"Leptosphaeria","rank":"genus","taxon_db":"mycobank","external_id":"2800","ncbi_id":5021,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":681,"name":"Leptosphaeriaceae","rank":"family","taxon_db":"mycobank","external_id":"81843","ncbi_id":34374}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2004.10.011","structure_smiles":"CC1=C(C=C(OC1=O)/C(=C/C(C)C(=O)C)/C)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005651"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},"smiles":"COC1=C(C)C(=O)OC(=C1)C(\\C)=C\\C(C)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=MOPXMSJFYITBHO-RMKNXTFCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},"ancestors":["Alkyl aryl ethers","Carbonyl compounds","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Pyranones and derivatives","Pyrans","Vinylogous esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.","substituents":["Pyranone","Alkyl aryl ether","Heteroaromatic compound","Vinylogous ester","Lactone","Ketone","Oxacycle","Ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyranone (CHEBI:37963)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","organic heterocyclic compound (CHEBI:24532)","carbonyl compound (CHEBI:36586)","pyrans (CHEBI:26407)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["2-pyrone derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}