{"id":33288,"npaid":"NPA033288","original_name":"Thanafactin A","mol_formula":"C43H75N9O13","mol_weight":"926.1230","exact_mass":"925.5484","inchikey":"BUCXZOKQHZOCIP-ZXGXPUDXSA-N","smiles":"CCCCCCC[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C","cluster_id":9586,"node_id":6413,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C43H75N9O13/c1-10-11-12-13-14-16-28(54)21-32(56)49-33(22(2)3)40(61)46-24(6)36(57)48-29(18-19-31(44)55)38(59)45-25(7)37(58)50-34(23(4)5)41(62)47-26(8)42(63)52-20-15-17-30(52)39(60)51-35(27(9)53)43(64)65/h22-30,33-35,53-54H,10-21H2,1-9H3,(H2,44,55)(H,45,59)(H,46,61)(H,47,62)(H,48,57)(H,49,56)(H,50,58)(H,51,60)(H,64,65)/t24-,25+,26+,27-,28-,29-,30+,33-,34-,35+/m1/s1","m_plus_h":"926.5557","m_plus_na":"948.5376","origin_reference":{"doi":"10.1021/acs.jnatprod.0c01174","pmid":33382250,"authors":"Kirchner, Norbert; Cano-Prieto, Carolina; Schulz-Fincke, Anna-Christina; Gütschow, Michael; Ortlieb, Nico; Moschny, Julia; Niedermeyer, Timo H J; Horak, Jeannie; Lämmerhofer, Michael; van der Voort, Menno; Raaijmakers, Jos M; Gross, Harald","title":"Discovery of Thanafactin A, a Linear, Proline-Containing Octalipopeptide from Pseudomonas sp. SH-C52, Motivated by Genome Mining.","journal":"Journal of Natural Products","year":2021,"volume":"84","issue":"1","pages":"101-109"},"origin_organism":{"id":4190,"type":"Bacterium","genus":"Pseudomonas","species":"fluorescens DSM 11579","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":"10.1021/acs.jnatprod.0c01174","structure_smiles":"CCCCCCC[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002351"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"smiles":"CCCCCCC[C@@H](O)CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(O)=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=BUCXZOKQHZOCIP-ZXGXPUDXSA-N","subclass":null,"ancestors":["Alanine and derivatives","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Beta hydroxy acids and derivatives","Branched fatty acids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Glutamine and derivatives","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Organic Polymers","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Polypeptides","Proline and derivatives","Pyrrolidine carboxylic acids and derivatives","Pyrrolidinecarboxamides","Pyrrolidines","Secondary alcohols","Short-chain hydroxy acids and derivatives","Tertiary carboxylic acid amides","Valine and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003297","name":"Organic Polymers","chemont_id":"CHEMONTID:0003297","description":"Organic compounds, generally large molecules or macromolecules, which are composed of many repeating units."},"description":"This compound belongs to the class of organic compounds known as polypeptides. 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