{"id":15339,"npaid":"NPA015339","original_name":"Andrimid","mol_formula":"C27H33N3O5","mol_weight":"479.5770","exact_mass":"479.2420","inchikey":"OHDXGZAYYBMHCY-QSUIEZAASA-N","smiles":"C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H](C(=O)NC1=O)C)C2=CC=CC=C2","cluster_id":3381,"node_id":2559,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H33N3O5/c1-5-6-7-8-12-15-21(31)28-20(19-13-10-9-11-14-19)16-22(32)29-24(17(2)3)25(33)23-18(4)26(34)30-27(23)35/h5-15,17-18,20,23-24H,16H2,1-4H3,(H,28,31)(H,29,32)(H,30,34,35)/b6-5+,8-7+,15-12+/t18-,20-,23+,24-/m0/s1","m_plus_h":"480.2493","m_plus_na":"502.2312","origin_reference":{"doi":"10.1021/ja00248a055","pmid":null,"authors":"Fredenhagen, Andreas; Tamura, Susan Y; Kenny, Peter TM; Komura, Hajime; Naya, Yoko; Nakanishi, Koji; Nishiyama, Koushi; Sugiura, Miyoji; Kita, Hiroshi","title":"Andrimid, a new peptide antibiotic produced by an intracellular bacterial symbiont isolated from a brown planthopper","journal":"Journal of the American Chemical Society","year":1987,"volume":"109","issue":"14","pages":"4409-4411"},"origin_organism":{"id":3245,"type":"Bacterium","genus":"Enterobacter","species":"sp.","taxon":{"id":90,"name":"Enterobacter","rank":"genus","taxon_db":"lpsn","external_id":"515587","ncbi_id":547,"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":88,"name":"Enterobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":543}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja00248a055","structure_smiles":"C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H](C(=O)NC1=O)C)C2=CC=CC=C2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000956"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000424925%3%andrimid"},{"external_db_name":"npmrd","external_db_code":"NP0312455"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=OHDXGZAYYBMHCY-QSUIEZAASA-N"}],"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":"C\\C=C\\C=C\\C=C\\C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@H](C)C(=O)NC1=O)C1=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=OHDXGZAYYBMHCY-QSUIEZAASA-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":["1,3-dicarbonyl compounds","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Beta amino acids and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Dicarboximides","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Ketones","Lactams","Lipids and lipid-like molecules","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","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Secondary 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 beta amino acids and derivatives. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrrolidin-2-ones (CHEBI:74223)","fatty amide (CHEBI:29348)","benzenes (CHEBI:22712)","carbonyl compound (CHEBI:36586)","dicarboximide (CHEBI:35356)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","ketone (CHEBI:17087)","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)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","lipid (CHEBI:18059)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"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","Polyketides"],"superclass_results":["Oligopeptides"]}}