{"id":16752,"npaid":"NPA016752","original_name":"Cephalosporolide C","mol_formula":"C10H16O5","mol_weight":"216.2330","exact_mass":"216.0998","inchikey":"JTOYXZZLKBAIEJ-YEPSODPASA-N","smiles":"C[C@@H]1CCC(=O)C[C@@H]([C@H](CC(=O)O1)O)O","cluster_id":16,"node_id":16,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H16O5/c1-6-2-3-7(11)4-8(12)9(13)5-10(14)15-6/h6,8-9,12-13H,2-5H2,1H3/t6-,8+,9+/m1/s1","m_plus_h":"217.1071","m_plus_na":"239.0890","origin_reference":{"doi":"10.1021/np0401415","pmid":15568800,"authors":"Rukachaisirikul, Vatcharin; Pramjit, Songyos; Pakawatchai, Chaveng; Isaka, Masahiko; Supothina, Sumalee","title":"10-Membered macrolides from the insect pathogenic fungus Cordyceps militaris BCC 2816","journal":"Journal of Natural Products","year":2004,"volume":"67","issue":"11","pages":"1953-1955"},"origin_organism":{"id":5171,"type":"Fungus","genus":"Cordyceps","species":"militaris BCC 2816","taxon":{"id":916,"name":"Cordyceps","rank":"genus","taxon_db":"mycobank","external_id":"1240","ncbi_id":45234,"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},{"id":913,"name":"Cordycipitaceae","rank":"family","taxon_db":"mycobank","external_id":"504360","ncbi_id":474943}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np0401415","structure_smiles":"C[C@@H]1CCC(=O)C[C@@H]([C@H](CC(=O)O1)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005601"}],"classyfire":{"class":{"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."},"smiles":"C[C@@H]1CCC(=O)C[C@H](O)[C@@H](O)CC(=O)O1","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=JTOYXZZLKBAIEJ-YEPSODPASA-N","subclass":null,"ancestors":["1,2-diols","Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Hydrocarbon derivatives","Ketones","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Polyols","Secondary alcohols"],"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 lactones. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","lactone (CHEBI:25000)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}