{"id":10726,"npaid":"NPA010726","original_name":"Xenortide A","mol_formula":"C25H35N3O2","mol_weight":"409.5740","exact_mass":"409.2729","inchikey":"UAFFXYUNGBKFSK-GOTSBHOMSA-N","smiles":"CC(C)C[C@@H](C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCC2=CC=CC=C2)NC","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H35N3O2/c1-19(2)17-22(26-3)25(30)28(4)23(18-21-13-9-6-10-14-21)24(29)27-16-15-20-11-7-5-8-12-20/h5-14,19,22-23,26H,15-18H2,1-4H3,(H,27,29)/t22-,23-/m0/s1","m_plus_h":"410.2802","m_plus_na":"432.2621","origin_reference":{"doi":"10.1021/np800053n","pmid":18491867,"authors":"Lang, Gerhard; Kalvelage, Tim; Peters, Arne; Wiese, Jutta; Imhoff, Johannes F.","title":"Linear and cyclic peptides from the entomopathogenic bacterium Xenorhabdus nematophilus","journal":"Journal of Natural Products","year":2008,"volume":"71","issue":"6","pages":"1074-1077"},"origin_organism":{"id":3489,"type":"Bacterium","genus":"Xenorhabdus","species":"nematophilus","taxon":{"id":105,"name":"Xenorhabdus","rank":"genus","taxon_db":"lpsn","external_id":"516934","ncbi_id":626,"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":87,"name":"Enterobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":91347},{"id":102,"name":"Morganellaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1903414}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np800053n","structure_smiles":"CC(C)C[C@@H](C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCC2=CC=CC=C2)NC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000465"},{"external_db_name":"npmrd","external_db_code":"NP0007755"}],"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":"CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCC1=CC=CC=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=UAFFXYUNGBKFSK-GOTSBHOMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Dipeptides","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Leucine and derivatives","Lipids and lipid-like molecules","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Phenylalanine and derivatives","Secondary amines","Secondary carboxylic acid amides","Tertiary carboxylic acid amides"],"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 dipeptides. 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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":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenylalanine derivative (CHEBI:25985)","leucine derivative (CHEBI:47003)","amino acid amide (CHEBI:22475)","amphetamines (CHEBI:35338)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","secondary amino compound (CHEBI:50995)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","lipid (CHEBI:18059)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","oxygen molecular entity (CHEBI:25806)","peptide (CHEBI:16670)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}