{"id":21483,"npaid":"NPA021483","original_name":"Emefuranone A1","mol_formula":"C21H30O5","mol_weight":"362.4660","exact_mass":"362.2093","inchikey":"ZFTKJAWVCXVCCO-KBAYOESNSA-N","smiles":"CCCCC[C@H]([C@@H](C[C@@H]1C2=C(C=CC(=C2C(=O)O1)O)CC=C(C)C)O)O","cluster_id":1957,"node_id":1571,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H30O5/c1-4-5-6-7-15(22)17(24)12-18-19-14(9-8-13(2)3)10-11-16(23)20(19)21(25)26-18/h8,10-11,15,17-18,22-24H,4-7,9,12H2,1-3H3/t15-,17-,18-/m1/s1","m_plus_h":"363.2166","m_plus_na":"385.1985","origin_reference":{"doi":"10.1038/ja.2015.85","pmid":26306816,"authors":"Saito, Tetsuya; Itabashi, Takeshi; Wakana, Daigo; Takeda, Hisashi; Yaguchi, Takashi; Kawai, Ken-Ichi; Hosoe, Tomoo","title":"Isolation and structure elucidation of new phthalide and phthalane derivatives, isolated as antimicrobial agents from Emericella sp. IFM57991","journal":"Journal of Antibiotics","year":2016,"volume":"69","issue":"2","pages":"89-96"},"origin_organism":{"id":6644,"type":"Fungus","genus":"Emericella","species":"sp. IFM57991","taxon":{"id":1244,"name":"Emericella","rank":"genus","taxon_db":"mycobank","external_id":"1772","ncbi_id":5071,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2015.85","structure_smiles":"CCCCC[C@H]([C@@H](C[C@@H]1C2=C(C=CC(=C2C(=O)O1)O)CC=C(C)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014648"}],"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":"[H][C@@](O)(CCCCC)[C@]([H])(O)C[C@@]1([H])OC(=O)C2=C(O)C=CC(CC=C(C)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=ZFTKJAWVCXVCCO-KBAYOESNSA-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":["1,2-diols","1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Benzenoids","Benzofuranones","Benzofurans","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Isobenzofuranones","Isocoumarans","Lactones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phthalides","Polyols","Secondary alcohols","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","Phthalide","Benzofuranone","Isocoumaran","Fatty alcohol","1-hydroxy-2-unsubstituted benzenoid","Fatty acyl","Benzenoid","Vinylogous acid","Secondary alcohol","Lactone","Carboxylic acid ester","1,2-diol","Oxacycle","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","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/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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":[],"predicted_chebi_terms":["2-benzofurans (CHEBI:38831)","aliphatic alcohol (CHEBI:2571)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","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)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Fatty Acyls (FA)","Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Phthalide derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}