{"id":12755,"npaid":"NPA012755","original_name":"Napsamycin D","mol_formula":"C40H52N8O12S","mol_weight":"868.9670","exact_mass":"868.3425","inchikey":"AZGANZVUWUCOGH-XHPQRKPJSA-N","smiles":"CC1C2=C(CC(N1)C(=O)N(C)C(C)C(C(=O)N/C=C\\3/CC(C(O3)N4CCC(=O)NC4=O)O)NC(=O)C(CCSC)NC(=O)NC(CC5=CC(=CC=C5)O)C(=O)O)C=C(C=C2)O","cluster_id":854,"node_id":739,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H52N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)36(55)47(3)21(2)33(35(54)41-19-26-18-31(51)37(60-26)48-12-10-32(52)45-40(48)59)46-34(53)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-9,14,16,19-21,28-31,33,37,42,49-51H,10-13,15,17-18H2,1-4H3,(H,41,54)(H,46,53)(H,56,57)(H2,43,44,58)(H,45,52,59)/b26-19-","m_plus_h":"869.3498","m_plus_na":"891.3317","origin_reference":{"doi":"10.7164/antibiotics.47.595","pmid":8040059,"authors":"Chatterjee S; Nadkarni SR; Vijayakumar EK; Patel MV; Ganguli BN; Fehlhaber HW; Vertesy L","title":"Napsamycins, new Pseudomonas active antibiotics of the mureidomycin family from Streptomyces sp. HIL Y-82,11372.","journal":"Journal of Antibiotics","year":1994,"volume":"47","issue":"5","pages":"595-598"},"origin_organism":{"id":969,"type":"Bacterium","genus":"Pseudomonas","species":"active","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":"10.7164/antibiotics.47.595","structure_smiles":"CC1C2=C(CC(N1)C(=O)N(C)C(C)C(C(=O)N/C=C\\3/CC(C(O3)N4CCC(=O)NC4=O)O)NC(=O)C(CCSC)NC(=O)NC(CC5=CC(=CC=C5)O)C(=O)O)C=C(C=C2)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000950"},{"external_db_name":"npmrd","external_db_code":"NP0022650"}],"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":"CSCCC(NC(=O)NC(CC1=CC(O)=CC=C1)C(O)=O)C(=O)NC(C(C)N(C)C(=O)C1CC2=C(C=CC(O)=C2)C(C)N1)C(=O)N\\C=C1\\CC(O)C(O1)N1CCC(=O)NC1=O","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=AZGANZVUWUCOGH-XHPQRKPJSA-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-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Aralkylamines","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Dialkylthioethers","Diazinanes","Diazines","Dicarboximides","Dipeptides","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lipids and lipid-like molecules","Methionine and derivatives","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl ureas","N-acyl-alpha amino acids and derivatives","N-carbamoyl-alpha amino acids","N-carbamoyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Peptides","Phenethylamines","Phenols","Phenylalanine and derivatives","Phenylpropanoic acids","Phenylpropanoids and polyketides","Pyrimidines and pyrimidine derivatives","Pyrimidones","Secondary alcohols","Secondary amines","Secondary carboxylic acid amides","Sulfenyl compounds","Tertiary carboxylic acid amides","Tetrahydrofurans","Tetrahydroisoquinolines","Thioethers","Ureas","Ureides"],"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenylalanine derivative (CHEBI:25985)","alpha-amino acid (CHEBI:33704)","methionine derivative (CHEBI:25230)","N-acyl-amino acid (CHEBI:51569)","N-carbamoyl-amino acid (CHEBI:21689)","amino acid amide (CHEBI:22475)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","isoquinolines (CHEBI:24922)","amphetamines (CHEBI:35338)","phenols (CHEBI:33853)","aralkylamine (CHEBI:18000)","pyrimidone (CHEBI:38337)","N-acylurea (CHEBI:74266)","organic heterocyclic compound (CHEBI:24532)","organonitrogen heterocyclic compound (CHEBI:38101)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","oxolanes (CHEBI:26912)","dicarboximide (CHEBI:35356)","amino acid (CHEBI:33709)","secondary alcohol (CHEBI:35681)","aliphatic sulfide (CHEBI:22327)","secondary amino compound (CHEBI:50995)","carboxylic acid anion (CHEBI:29067)","organosulfur compound (CHEBI:33261)","carbonyl compound (CHEBI:36586)","oxacycle (CHEBI:38104)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","ureas (CHEBI:47857)","lipid (CHEBI:18059)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic sulfide (CHEBI:16385)","secondary amine (CHEBI:32863)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":true,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}