{"id":7365,"npaid":"NPA007365","original_name":"Maculalactone C","mol_formula":"C25H20O2","mol_weight":"352.4330","exact_mass":"352.1463","inchikey":"LUUFEHDSGHDNCI-HKOYGPOVSA-N","smiles":"C1=CC=C(C=C1)CC\\2=C(C(=O)O/C2=C/C3=CC=CC=C3)CC4=CC=CC=C4","cluster_id":3296,"node_id":1172,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H20O2/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/h1-15,18H,16-17H2/b24-18+","m_plus_h":"353.1536","m_plus_na":"375.1355","origin_reference":{"doi":"10.1021/np970322p","pmid":9548830,"authors":"Lee, Sung-Chi; Brown, Geoffrey D.","title":"Tribenzylbutyrolactones and dibenzyldiphenyl-4,5,6,7- tetrahydrobenzofuranones from Kyrtuthrix maculans","journal":"Journal of Natural Products","year":1998,"volume":"61","issue":"1","pages":"29-33"},"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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np970322p","structure_smiles":"C1=CC=C(C=C1)CC\\2=C(C(=O)O/C2=C/C3=CC=CC=C3)CC4=CC=CC=C4","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023676"}],"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=C1O\\C(=C\\C2=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=LUUFEHDSGHDNCI-HKOYGPOVSA-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","Enol 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","Enol ester","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","Organooxygen compound","Organic oxide","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/C0002354","name":"Enol esters","chemont_id":"CHEMONTID:0002354","description":"Ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl 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/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)","ester (CHEBI:35701)","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":["Pulvinones"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Diazotetronic acids and derivatives"]}}