{"id":13706,"npaid":"NPA013706","original_name":"Ficiolide J","mol_formula":"C12H20O6","mol_weight":"260.2860","exact_mass":"260.1260","inchikey":"WWSAOJSGUCQGDH-FIBVVXLUSA-N","smiles":"C[C@H](CC[C@@H](C=CC(=O)OC(C)CC(=O)O)O)O","cluster_id":151,"node_id":143,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H20O6/c1-8(13)3-4-10(14)5-6-12(17)18-9(2)7-11(15)16/h5-6,8-10,13-14H,3-4,7H2,1-2H3,(H,15,16)/t8-,9?,10+/m1/s1","m_plus_h":"261.1333","m_plus_na":"283.1152","origin_reference":{"doi":"10.1021/acs.orglett.6b00562","pmid":27015125,"authors":"Wu, Guangwei; Zhou, Haichuan; Zhang, Peng; Wang, Xiuna; Li, Wei; Zhang, Weiwei; Liu, Xingzhong; Liu, Hong-Wei; Keller, Nancy P.; An, Zhiqiang; Yin, Wen-Bing","title":"Polyketide Production of Pestaloficiols and Macrodiolide Ficiolides Revealed by Manipulations of Epigenetic Regulators in an Endophytic Fungus","journal":"Organic Letters","year":2016,"volume":"18","issue":"8","pages":"1832-1835"},"origin_organism":{"id":193,"type":"Fungus","genus":"Pestalotiopsis","species":"fici","taxon":{"id":1041,"name":"Pestalotiopsis","rank":"genus","taxon_db":"mycobank","external_id":"9272","ncbi_id":37840,"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":1035,"name":"Amphisphaeriales","rank":"order","taxon_db":"mycobank","external_id":"90458","ncbi_id":null},{"id":1036,"name":"Sporocadaceae","rank":"family","taxon_db":"mycobank","external_id":"81408","ncbi_id":1812776}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.6b00562","structure_smiles":"C[C@H](CC[C@@H](C=CC(=O)OC(C)CC(=O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015313"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"[H][C@](C)(O)CC[C@]([H])(O)C=CC(=O)OC([H])(C)CC(O)=O","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=WWSAOJSGUCQGDH-FIBVVXLUSA-N","subclass":{"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."},"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Enoate esters","Fatty Acyls","Fatty acid esters","Fatty alcohols","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Secondary alcohols"],"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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.","substituents":["Fatty alcohol","Fatty acid ester","Dicarboxylic acid or derivatives","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Secondary alcohol","Carboxylic acid ester","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty acid ester (CHEBI:35748)","dicarboxylic acid (CHEBI:35692)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","aliphatic alcohol (CHEBI:2571)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Fatty alcohols (FA05)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Hydroxy fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}