{"id":1145,"npaid":"NPA001145","original_name":"Sceliphrolactam","mol_formula":"C28H35NO6","mol_weight":"481.5890","exact_mass":"481.2464","inchikey":"HRAPIHJIKATMEB-VIJBAWOTSA-N","smiles":"CC1CNC(=O)/C=C(/C=C/C(=C/C=C/C(C(C(C(=O)/C=C\\C=C\\C(=C\\C=C\\C=C1)\\C)O)O)O)/C)\\O","cluster_id":776,"node_id":674,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H35NO6/c1-20-10-5-4-6-12-22(3)19-29-26(33)18-23(30)17-16-21(2)13-9-15-25(32)28(35)27(34)24(31)14-8-7-11-20/h4-18,22,25,27-28,30,32,34-35H,19H2,1-3H3,(H,29,33)/b5-4+,11-7+,12-6?,14-8-,15-9+,17-16+,20-10+,21-13+,23-18-","m_plus_h":"482.2537","m_plus_na":"504.2356","origin_reference":{"doi":"10.1021/ol102991d","pmid":21247188,"authors":"Oh, Dong-Chan; Poulsen, Michael; Currie, Cameron R; Clardy, Jon","title":"Sceliphrolactam, a polyene macrocyclic lactam from a wasp-associated Streptomyces sp","journal":"Organic Letters","year":2011,"volume":"13","issue":"4","pages":"752-755"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ol102991d","structure_smiles":"CC1CNC(=O)/C=C(/C=C/C(=C/C=C/C(C(C(C(=O)/C=C\\C=C\\C(=C\\C=C\\C=C1)\\C)O)O)O)/C)\\O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001770"},{"external_db_name":"npmrd","external_db_code":"NP0009729"},{"external_db_name":"npmrd","external_db_code":"NP0180508"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002285","name":"Carboximidic acids and derivatives","chemont_id":"CHEMONTID:0002285","description":"Compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2."},"smiles":"[H]C1=C([H])\\C([H])=C(/[H])\\C(\\[H])=C(/C)\\C(\\[H])=C(/[H])\\C(\\[H])=C([H])/C(=O)C(O)C(O)C(O)\\C([H])=C(/[H])\\C(\\[H])=C(/C)\\C(\\[H])=C(/[H])\\C(\\O)=C([H])\\C(O)=NCC1C","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=HRAPIHJIKATMEB-VIJBAWOTSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},"ancestors":["Alcohols and polyols","Azacyclic compounds","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic ketones","Enols","Hydrocarbon derivatives","Ketones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyols","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols"],"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 cyclic carboximidic acids. 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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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)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","enol (CHEBI:33823)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carboximidic acid (CHEBI:48378)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactams"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Macrolides"]}}