{"id":2826,"npaid":"NPA002826","original_name":"Cinatrin E","mol_formula":"C18H28O7","mol_weight":"356.4150","exact_mass":"356.1835","inchikey":"AKNBSHZEMARHAQ-SUNYJGFJSA-N","smiles":"C=CCCCCCCCCCC[C@H]1C(=O)O[C@H]([C@]1(C(=O)O)O)C(=O)O","cluster_id":1638,"node_id":1342,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H28O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)25-14(15(19)20)18(13,24)17(22)23/h2,13-14,24H,1,3-12H2,(H,19,20)(H,22,23)/t13-,14-,18+/m0/s1","m_plus_h":"357.1908","m_plus_na":"379.1727","origin_reference":{"doi":"10.1038/ja.2015.45","pmid":25899122,"authors":"Ishii, Takahiro; Nonaka, Kenichi; Sugawara, Akihiro; Iwatsuki, Masato; Masuma, Rokuro; Hirose, Tomoyasu; Sunazuka, Toshiaki; Omura, Satoshi; Shiomi, Kazuro","title":"Cinatrins D and E, and virgaricin B, three novel compounds produced by a fungus, Virgaria boninensis FKI-4958","journal":"Journal of Antibiotics","year":2015,"volume":"68","issue":"10","pages":"633-637"},"origin_organism":{"id":1813,"type":"Fungus","genus":"Virgaria","species":"boninensis FKI-4958","taxon":{"id":1015,"name":"Virgaria","rank":"genus","taxon_db":"mycobank","external_id":"10408","ncbi_id":1085561,"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":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":1005,"name":"Xylariaceae","rank":"family","taxon_db":"mycobank","external_id":"81528","ncbi_id":37990}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2015.45","structure_smiles":"C=CCCCCCCCCCC[C@H]1C(=O)O[C@H]([C@]1(C(=O)O)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014088"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"[H][C@]1(OC(=O)[C@]([H])(CCCCCCCCCCC=C)[C@]1(O)C(O)=O)C(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=AKNBSHZEMARHAQ-SUNYJGFJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},"ancestors":["Alcohols and polyols","Alpha hydroxy acids and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Gamma butyrolactones","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Tertiary alcohols","Tetrahydrofurans","Tricarboxylic acids and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. 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