{"id":2676,"npaid":"NPA002676","original_name":"ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate","mol_formula":"C30H30O12","mol_weight":"582.5580","exact_mass":"582.1737","inchikey":"IQFPDFBETPHDNB-UHFFFAOYSA-N","smiles":"CCOC(=O)CC(=O)C(C1=C(C2=C(O1)C(=C(C(=C2O)C)O)C(=O)C)C)C3(C4=C(C(=C(C(=C4OC3=O)C(=O)C)O)C)O)C","cluster_id":1573,"node_id":1290,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H30O12/c1-8-40-16(34)9-15(33)20(26-10(2)17-22(35)11(3)23(36)18(13(5)31)27(17)41-26)30(7)21-25(38)12(4)24(37)19(14(6)32)28(21)42-29(30)39/h20,35-38H,8-9H2,1-7H3","m_plus_h":"583.1810","m_plus_na":"605.1629","origin_reference":{"doi":"10.1080/14786419.2014.881362","pmid":24498887,"authors":"Bai, Laxinamujila; Bao, Hai Ying; Bau, Tolgor","title":"Isolation and identification of a new benzofuranone derivative from Usnea longissima","journal":"Natural Product Research","year":2014,"volume":"28","issue":"8","pages":"534-538"},"origin_organism":{"id":1741,"type":"Fungus","genus":"Usnea","species":"longissima","taxon":{"id":811,"name":"Usnea","rank":"genus","taxon_db":"mycobank","external_id":"5692","ncbi_id":86620,"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":787,"name":"Lecanoromycetes","rank":"class","taxon_db":"mycobank","external_id":"501486","ncbi_id":147547},{"id":791,"name":"Lecanorales","rank":"order","taxon_db":"mycobank","external_id":"90480","ncbi_id":5197},{"id":792,"name":"Parmeliaceae","rank":"family","taxon_db":"mycobank","external_id":"81882","ncbi_id":78060}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/14786419.2014.881362","structure_smiles":"CCOC(=O)CC(=O)C(C1=C(C2=C(O1)C(=C(C(=C2O)C)O)C(=O)C)C)C3(C4=C(C(=C(C(=C4OC3=O)C(=O)C)O)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012489"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"smiles":"CCOC(=O)CC(=O)C(C1=C(C)C2=C(O1)C(C(C)=O)=C(O)C(C)=C2O)C1(C)C(=O)OC2=C(C(C)=O)C(O)=C(C)C(O)=C12","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=IQFPDFBETPHDNB-UHFFFAOYSA-N","subclass":null,"ancestors":["1,3-dicarbonyl compounds","Acetophenones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzofurans","Beta-keto acids and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Coumarans","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acid esters","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Keto acids and derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Vinylogous acids"],"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 benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.","substituents":["Acetophenone","Benzofuran","Coumaran","Aryl alkyl ketone","Aryl ketone","Beta-keto acid","Fatty acid ester","Dicarboxylic acid or derivatives","Fatty acyl","Benzenoid","1,3-dicarbonyl compound","Keto acid","Heteroaromatic compound","Vinylogous acid","Furan","Carboxylic acid ester","Lactone","Ketone","Oxacycle","Carboxylic acid derivative","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Organooxygen compound","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004189","name":"Coumarans","chemont_id":"CHEMONTID:0004189","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000119","name":"Acetophenones","chemont_id":"CHEMONTID:0000119","description":"Organic compounds containing the acetophenone structure."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001114","name":"Beta-keto acids and derivatives","chemont_id":"CHEMONTID:0001114","description":"Organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom."},{"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/C0000133","name":"1,3-dicarbonyl compounds","chemont_id":"CHEMONTID:0000133","description":"Carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl 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/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["1-benzofurans (CHEBI:38830)","acetophenones (CHEBI:22187)","aromatic ketone (CHEBI:76224)","fatty acid ester (CHEBI:35748)","oxo carboxylic acid (CHEBI:25754)","dicarboxylic acid (CHEBI:35692)","carbonyl compound (CHEBI:36586)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Benzofuranoids (PK1310)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Depsides and depsidones"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}