{"id":7476,"npaid":"NPA007476","original_name":"Catenulipeptin","mol_formula":"C99H152N32O34S2","mol_weight":"2398.6290","exact_mass":"2397.0590","inchikey":"AXDPBAOMGSGZMT-PMTSSQHDSA-N","smiles":"CC[C@H](C)[C@H]1C(=O)N[C@@]2(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@H](CC3=CN=CN3)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4CSC[C@@]5(C[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N5)CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC6=CN=CN6)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N4)[C@@H](C)O)C(C)C)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(C)C)CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O","cluster_id":3337,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C99H152N32O34S2/c1-14-48(12)78-94(161)131-98(39-167-38-64(90(157)121-59(23-76(145)146)88(155)122-60(95(162)163)18-46(8)9)125-84(151)52(15-43(2)3)119-85(152)53(16-44(4)5)126-96(98)164)24-61(83(150)110-36-74(142)127-78)123-86(153)56(20-51-28-103-42-113-51)116-72(140)33-108-81(148)57(21-65(101)133)120-89(156)63-37-166-40-99(97(165)129-77(47(10)11)93(160)128-79(49(13)132)92(159)111-35-73(141)118-63)25-62(82(149)109-34-71(139)115-54(17-45(6)7)91(158)130-99)124-87(154)58(22-75(143)144)117-70(138)32-106-68(136)30-104-67(135)29-105-69(137)31-107-80(147)55(114-66(134)26-100)19-50-27-102-41-112-50/h27-28,41-49,52-64,77-79,132H,14-26,29-40,100H2,1-13H3,(H2,101,133)(H,102,112)(H,103,113)(H,104,135)(H,105,137)(H,106,136)(H,107,147)(H,108,148)(H,109,149)(H,110,150)(H,111,159)(H,114,134)(H,115,139)(H,116,140)(H,117,138)(H,118,141)(H,119,152)(H,120,156)(H,121,157)(H,122,155)(H,123,153)(H,124,154)(H,125,151)(H,126,164)(H,127,142)(H,128,160)(H,129,165)(H,130,158)(H,131,161)(H,143,144)(H,145,146)(H,162,163)/t48-,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,77-,78-,79-,98-,99-/m0/s1","m_plus_h":"2398.0663","m_plus_na":"2420.0482","origin_reference":{"doi":"10.1021/cb3002446","pmid":22725258,"authors":"Wang, Huan; Donk, Wilfred A. van der","title":"Biosynthesis of the Class III Lantipeptide Catenulipeptin","journal":"ACS Chemical Biology","year":2012,"volume":"7","issue":"9","pages":"1529-1535"},"origin_organism":{"id":2294,"type":"Bacterium","genus":"Catenulispora","species":"acidiphila DSM 44928","taxon":{"id":274,"name":"Catenulispora","rank":"genus","taxon_db":"lpsn","external_id":"515323","ncbi_id":414878,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":270,"name":"Catenulisporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":414714},{"id":273,"name":"Catenulisporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":414877}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/cb3002446","structure_smiles":"CC[C@H](C)[C@H]1C(=O)N[C@@]2(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@H](CC3=CN=CN3)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4CSC[C@@]5(C[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N5)CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC6=CN=CN6)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N4)[C@@H](C)O)C(C)C)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(C)C)CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000501"},{"external_db_name":"npmrd","external_db_code":"NP0010898"}],"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":"CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C[C@@]2(CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC2=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)NC1=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSC[C@@]2(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1","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=AXDPBAOMGSGZMT-PMTSSQHDSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Asparagine and derivatives","Aspartic acid and derivatives","Azacyclic compounds","Azoles","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Dialkylthioethers","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Histidine and derivatives","Hydrocarbon derivatives","Imidazoles","Lactams","Leucine and derivatives","Lipids and lipid-like molecules","Monoalkylamines","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic Polymers","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Polypeptides","Primary amines","Primary carboxylic acid amides","Secondary alcohols","Secondary carboxylic acid amides","Thioethers","Tricarboxylic acids 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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