{"id":21473,"npaid":"NPA021473","original_name":"Farnesylemefuranone A","mol_formula":"C24H32O6","mol_weight":"416.5140","exact_mass":"416.2199","inchikey":"NZWARRNVJMJZTP-WPNGSOMFSA-N","smiles":"CC(C)C(=O)CC/C(=C/CC/C(=C/COC1=C(C=C2C(=C1O)COC2=O)OC)/C)/C","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H32O6/c1-15(2)20(25)10-9-16(3)7-6-8-17(4)11-12-29-23-21(28-5)13-18-19(22(23)26)14-30-24(18)27/h7,11,13,15,26H,6,8-10,12,14H2,1-5H3/b16-7+,17-11+","m_plus_h":"417.2272","m_plus_na":"439.2091","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":"CC(C)C(=O)CC/C(=C/CC/C(=C/COC1=C(C=C2C(=C1O)COC2=O)OC)/C)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014652"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"COC1=C(OC\\C=C(/C)CC\\C=C(/C)CCC(=O)C(C)C)C(O)=C2COC(=O)C2=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=NZWARRNVJMJZTP-WPNGSOMFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Gallic acid and derivatives","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Isobenzofuranones","Isocoumarans","Ketones","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","Phenol ethers","Phenols","Phthalides","Prenol lipids","Sesquiterpenoids","Terpene lactones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.","substituents":["Terpene lactone","Farsesane sesquiterpenoid","Sesquiterpenoid","Gallic acid or derivatives","Isobenzofuranone","Phthalide","Isocoumaran","Anisole","Phenol ether","1-hydroxy-4-unsubstituted benzenoid","Alkyl aryl ether","Phenol","Benzenoid","Carboxylic acid ester","Ketone","Lactone","Carboxylic acid derivative","Ether","Oxacycle","Organoheterocyclic compound","Hydrocarbon derivative","Organic oxygen compound","Organic oxide","Carbonyl group","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001251","name":"Gallic acid and derivatives","chemont_id":"CHEMONTID:0001251","description":"Compounds containing a 3,4,5-trihydroxybenzoic acid moiety."},{"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/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/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":["sesquiterpenoid (CHEBI:26658)","trihydroxybenzoic acid (CHEBI:27115)","2-benzofurans (CHEBI:38831)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","terpene lactone (CHEBI:37668)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","hydroxybenzoic acid (CHEBI:24676)","organic heterocyclic compound (CHEBI:24532)","isobenzofuranone (CHEBI:55372)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","carbonyl compound (CHEBI:36586)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Phthalide derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}