{"id":19286,"npaid":"NPA019286","original_name":"Maculalactone","mol_formula":"C25H22O2","mol_weight":"354.4490","exact_mass":"354.1620","inchikey":"IQRURBLUDNZHDE-UHFFFAOYSA-N","smiles":"C1=CC=C(C=C1)CC2C(=C(C(=O)O2)CC3=CC=CC=C3)CC4=CC=CC=C4","cluster_id":6226,"node_id":3415,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H22O2/c26-25-23(17-20-12-6-2-7-13-20)22(16-19-10-4-1-5-11-19)24(27-25)18-21-14-8-3-9-15-21/h1-15,24H,16-18H2","m_plus_h":"355.1693","m_plus_na":"377.1512","origin_reference":{"doi":"10.1016/s0031-9422(96)00296-8","pmid":null,"authors":"Tsui, Wing-Yan; Williams, Gray A.; Brown, Geoffrey D.","title":"A tribenzylbutyrolactone from Kyrtuthrix maculans","journal":"Phytochemistry","year":1996,"volume":"43","issue":"5","pages":"1083-1085"},"origin_organism":{"id":915,"type":"Bacterium","genus":"Kyrtuthrix","species":"maculans","taxon":{"id":445,"name":"Kyrtuthrix","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1906669,"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":444,"name":"Scytonemataceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1182}]}},"syntheses":["10.1039/c4ob02042a"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(96)00296-8","structure_smiles":"C1=CC=C(C=C1)CC2C(=C(C(=O)O2)CC3=CC=CC=C3)CC4=CC=CC=C4","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0182812"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001983","name":"Dihydrofurans","chemont_id":"CHEMONTID:0001983","description":"Compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond."},"smiles":"O=C1OC(CC2=CC=CC=C2)C(CC2=CC=CC=C2)=C1CC1=CC=CC=C1","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=IQRURBLUDNZHDE-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001982","name":"Furanones","chemont_id":"CHEMONTID:0001982","description":"Compounds containing a furan ring bearing a ketone group."},"ancestors":["Alpha,beta-unsaturated carboxylic esters","Benzene and substituted derivatives","Benzenoids","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dihydrofurans","Enoate esters","Furanones","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds"],"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 butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.","substituents":["Monocyclic benzene moiety","2-furanone","Benzenoid","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Carboxylic acid ester","Lactone","Carboxylic acid derivative","Oxacycle","Monocarboxylic acid or derivatives","Hydrocarbon derivative","Carbonyl group","Organic oxygen compound","Organic oxide","Organooxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002223","name":"Butenolides","chemont_id":"CHEMONTID:0002223","description":"Dihydrofurans with a carbonyl group at the C2 carbon atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/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/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/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/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."},{"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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","butenolide (CHEBI:50523)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","dihydrofuran (CHEBI:51659)","oxolanes (CHEBI:26912)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}