{"id":28356,"npaid":"NPA028356","original_name":"Combamide A","mol_formula":"C29H36N2O6","mol_weight":"508.6150","exact_mass":"508.2573","inchikey":"AUPVWQJCTRNGEY-AOEDTVJWSA-N","smiles":"CC(=O)[C@]1(O)C[C@H]2C[C@H]3/C=C/C=C/C(=O)NCCC[C@@H]4NC(=O)C(=C(O)/C=C/C=C/C[C@@H]3[C@H]2[C@@H]1C)C4=O","cluster_id":43,"node_id":41,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H36N2O6/c1-17-25-20(16-29(17,37)18(2)32)15-19-9-6-7-13-24(34)30-14-8-11-22-27(35)26(28(36)31-22)23(33)12-5-3-4-10-21(19)25/h3-7,9,12-13,17,19-22,25,33,37H,8,10-11,14-16H2,1-2H3,(H,30,34)(H,31,36)/b4-3+,9-6+,12-5+,13-7+,26-23?/t17-,19+,20+,21-,22-,25-,29-/m0/s1","m_plus_h":"509.2646","m_plus_na":"531.2465","origin_reference":{"doi":"10.1021/acs.orglett.8b01285","pmid":29792712,"authors":"Liu Y; Wang H; Song R; Chen J; Li T; Li Y; Du L; Shen Y","title":"Targeted Discovery and Combinatorial Biosynthesis of Polycyclic Tetramate Macrolactam Combamides A-E.","journal":"Organic Letters","year":2018,"volume":"20","issue":"12","pages":"3504-3508"},"origin_organism":{"id":9865,"type":"Bacterium","genus":"Streptomyces","species":"sp. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","pyrroline (CHEBI:23763)","carboximidic acid (CHEBI:48378)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","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)","monoterpenoid (CHEBI:25409)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Macrocyclic tetramic acids"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Macrolides"]}}