{"id":26295,"npaid":"NPA026295","original_name":"Skeletocutin E","mol_formula":"C24H34O6","mol_weight":"418.5300","exact_mass":"418.2355","inchikey":"YQVDRLIOCDQWQL-UHFFFAOYSA-N","smiles":"CC1=C(CCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O","cluster_id":2241,"node_id":1778,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H34O6/c1-17-19(23(27)29-21(17)25)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-18(2)22(26)30-24(20)28/h3-16H2,1-2H3","m_plus_h":"419.2428","m_plus_na":"441.2247","origin_reference":{"doi":"10.1021/acs.jafc.9b02598","pmid":31310114,"authors":"Chepkirui, Clara; Cheng, Tian; Sum, Winnie Chemutai; Matasyoh, Josphat Clement; Decock, Cony; Praditya, Dimas F.; Wittstein, Kathrin; Steinmann, Eike; Stadler, Marc","title":"Skeletocutins A-L: Antibacterial Agents from the Kenyan Wood-Inhabiting Basidiomycete, Skeletocutis sp.","journal":"Journal of Agricultural and Food Chemistry","year":2019,"volume":"67","issue":"31","pages":"8468-8475"},"origin_organism":{"id":9489,"type":"Fungus","genus":"Skeletocutis","species":"sp.","taxon":{"id":1794,"name":"Skeletocutis","rank":"genus","taxon_db":"mycobank","external_id":"18554","ncbi_id":83251,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1793,"name":"Incrustoporiaceae","rank":"family","taxon_db":"mycobank","external_id":"81733","ncbi_id":2028218}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jafc.9b02598","structure_smiles":"CC1=C(CCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020090"}],"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":"CC1=C(CCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=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=YQVDRLIOCDQWQL-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002966","name":"Tetracarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002966","description":"Carboxylic acids containing exactly four carboxyl groups."},"ancestors":["Butenolides","Carbonyl compounds","Carboxylic acid anhydrides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dihydrofurans","Furanones","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Tetracarboxylic 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 tetracarboxylic acids and derivatives. 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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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["butenolide (CHEBI:50523)","carboxylic anhydride (CHEBI:35873)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","oxolanes (CHEBI:26912)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Maleidrides"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}