{"id":33159,"npaid":"NPA033159","original_name":"Secimide","mol_formula":"C16H23NO6","mol_weight":"325.3610","exact_mass":"325.1525","inchikey":"CUHWACVSFBFFSP-AYTXJLRPSA-N","smiles":"COC(=O)/C(C)=C/C(C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1","cluster_id":812,"node_id":705,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H23NO6/c1-9(4-10(2)16(22)23-3)13(19)8-12(18)5-11-6-14(20)17-15(21)7-11/h4,9,11-12,18H,5-8H2,1-3H3,(H,17,20,21)/b10-4+/t9?,12-/m1/s1","m_plus_h":"326.1598","m_plus_na":"348.1417","origin_reference":{"doi":"10.1038/s41467-021-21163-x","pmid":33658492,"authors":"Helfrich, Eric J. N.; Ueoka, Reiko; Chevrette, Marc G.; Hemmerling, Franziska; Lu, Xiaowen; Leopold-Messer, Stefan; Minas, Hannah A.; Burch, Adrien Y.; Lindow, Steven E.; Piel, Jörn; Medema, Marnix H.","title":"Evolution of combinatorial diversity in trans-acyltransferase polyketide synthase assembly lines across bacteria","journal":"Nature Communications","year":2021,"volume":"12","issue":"1","pages":"None"},"origin_organism":{"id":10726,"type":"Bacterium","genus":"Pseudomonas","species":"syringae B728a","taxon":{"id":86,"name":"Pseudomonas","rank":"genus","taxon_db":"lpsn","external_id":"517405","ncbi_id":286,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":80,"name":"Pseudomonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":72274},{"id":84,"name":"Pseudomonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":135621}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/s41467-021-21163-x","structure_smiles":"COC(=O)/C(C)=C/C(C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002060"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},"smiles":"COC(=O)C(\\C)=C\\C(C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)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=CUHWACVSFBFFSP-AYTXJLRPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001581","name":"Piperidinones","chemont_id":"CHEMONTID:0001581","description":"Compounds containing a piperidine ring which bears a ketone."},"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Azacyclic compounds","Beta-hydroxy ketones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Delta lactams","Dicarboximides","Enoate esters","Fatty Acyls","Fatty acid esters","Fatty amides","Hydrocarbon derivatives","Ketones","Lactams","Lipids and lipid-like molecules","Methyl esters","Monocarboxylic acids and derivatives","N-acyl amines","N-unsubstituted carboxylic acid imides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Piperidinediones","Piperidines","Piperidinones","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 piperidinediones. 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