{"id":1524,"npaid":"NPA001524","original_name":"Acremonide","mol_formula":"C12H12O4","mol_weight":"220.2240","exact_mass":"220.0736","inchikey":"NXGVLVFLPDSCCW-UHFFFAOYSA-N","smiles":"CC1=C(C=C(C2=C1C(=C)OC2=O)OC)OC","cluster_id":991,"node_id":854,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H12O4/c1-6-8(14-3)5-9(15-4)11-10(6)7(2)16-12(11)13/h5H,2H2,1,3-4H3","m_plus_h":"221.0809","m_plus_na":"243.0628","origin_reference":{"doi":"10.1021/np200885e","pmid":22524636,"authors":"Rukachaisirikul, Vatcharin; Rodglin, Aekkachai; Sukpondma, Yaowapa; Phongpaichit, Souwalak; Buatong, Jirayu; Sakayaroj, Jariya","title":"Phthalide and isocoumarin derivatives produced by an Acremonium sp. isolated from a mangrove rhizophora apiculata","journal":"Journal of Natural Products","year":2012,"volume":"75","issue":"5","pages":"853-858"},"origin_organism":{"id":1114,"type":"Fungus","genus":"Acremonium","species":"sp. PSU-MA70","taxon":{"id":900,"name":"Acremonium","rank":"genus","taxon_db":"mycobank","external_id":"7028","ncbi_id":159075,"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":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np200885e","structure_smiles":"CC1=C(C=C(C2=C1C(=C)OC2=O)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010769"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004191","name":"Isocoumarans","chemont_id":"CHEMONTID:0004191","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring."},"smiles":"COC1=CC(OC)=C(C)C2=C1C(=O)OC2=C","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=NXGVLVFLPDSCCW-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003409","name":"Isobenzofuranones","chemont_id":"CHEMONTID:0003409","description":"Compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position."},"ancestors":["Alkyl aryl ethers","Anisoles","Benzenoids","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enol esters","Ethers","Hydrocarbon derivatives","Isobenzofuranones","Isocoumarans","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers"],"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 isobenzofuranones. These are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.","substituents":["Isobenzofuranone","Anisole","Phenol ether","Alkyl aryl ether","Benzenoid","Enol ester","Carboxylic acid ester","Lactone","Carboxylic acid derivative","Oxacycle","Ether","Organic oxygen compound","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003409","name":"Isobenzofuranones","chemont_id":"CHEMONTID:0003409","description":"Compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/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":["methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","ester (CHEBI:35701)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isobenzofuranone (CHEBI:55372)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","carboxylic ester (CHEBI:33308)","organic heterocyclic compound (CHEBI:24532)","2-benzofurans (CHEBI:38831)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Phthalide derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}