{"id":2233,"npaid":"NPA002233","original_name":"Colletotrialide","mol_formula":"C16H20O6","mol_weight":"308.3300","exact_mass":"308.1260","inchikey":"ZMZJTAURJHTVMU-LLVKDONJSA-N","smiles":"CCCC(=O)CC[C@@H]1C2=CC(=C(C(=C2C(=O)O1)O)OC)OC","cluster_id":1347,"node_id":1134,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H20O6/c1-4-5-9(17)6-7-11-10-8-12(20-2)15(21-3)14(18)13(10)16(19)22-11/h8,11,18H,4-7H2,1-3H3/t11-/m1/s1","m_plus_h":"309.1333","m_plus_na":"331.1152","origin_reference":{"doi":"10.1021/np1003752","pmid":21174408,"authors":"Tianpanich, Kamolchanok; Prachya, Surasak; Wiyakrutta, Suthep; Mahidol, Chulabhorn; Ruchirawat, Somsak; Kittakoop, Prasat","title":"Radical scavenging and antioxidant activities of isocoumarins and a phthalide from the endophytic fungus Colletotrichum sp","journal":"Journal of Natural Products","year":2011,"volume":"74","issue":"1","pages":"79-81"},"origin_organism":{"id":1514,"type":"Fungus","genus":"Colletotrichum","species":"sp.","taxon":{"id":1106,"name":"Colletotrichum","rank":"genus","taxon_db":"mycobank","external_id":"7737","ncbi_id":5455,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1104,"name":"Glomerellales","rank":"order","taxon_db":"mycobank","external_id":"515429","ncbi_id":1028384},{"id":1105,"name":"Glomerellaceae","rank":"family","taxon_db":"mycobank","external_id":"504454","ncbi_id":681950}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np1003752","structure_smiles":"CCCC(=O)CC[C@@H]1C2=CC(=C(C(=C2C(=O)O1)O)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009663"}],"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":"CCCC(=O)CC[C@H]1OC(=O)C2=C(O)C(OC)=C(OC)C=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=ZMZJTAURJHTVMU-LLVKDONJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001578","name":"Benzofuranones","chemont_id":"CHEMONTID:0001578","description":"Organic compounds containing a benzene ring fused to a furanone."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzenoids","Benzofuranones","Benzofurans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Isobenzofuranones","Isocoumarans","Ketones","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phthalides","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 benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.","substituents":["Isobenzofuranone","Benzofuranone","Phthalide","Isocoumaran","Anisole","1-hydroxy-4-unsubstituted benzenoid","Alkyl aryl ether","Benzenoid","Vinylogous acid","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Ether","Organic oxygen compound","Organooxygen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001578","name":"Benzofuranones","chemont_id":"CHEMONTID:0001578","description":"Organic compounds containing a benzene ring fused to a furanone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001873","name":"Phthalides","chemont_id":"CHEMONTID:0001873","description":"Compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/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/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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:70153","annotations":["2-benzofurans"]}],"predicted_chebi_terms":["2-benzofurans (CHEBI:38831)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","isobenzofuranone (CHEBI:55372)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Phthalide derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}