{"id":15244,"npaid":"NPA015244","original_name":"Lacticin 481","mol_formula":"C127H182N36O35S4","mol_weight":"2901.3380","exact_mass":"2899.2451","inchikey":"VIEVUPYQRUJFFA-XFKIZFQISA-N","smiles":"CCC(C)C1C(=O)NC2CSCC3C(=O)NC(CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N/C(=C\\C)/C(=O)N3)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5)CCC(=O)N)CC6=CNC7=CC=CC=C76)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSC(C(C(=O)N1)NC(=O)C(CC8=CNC=N8)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCCN)N)C)NC(=O)C(NC(=O)C(NC2=O)CC9=CNC=N9)CCC(=O)O)CC(=O)N)CCSC)CC(=O)N)C(=O)NC(CO)C(=O)O","cluster_id":5343,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C127H182N36O35S4/c1-12-63(8)101(161-123(193)99(61(4)5)159-97(171)51-138-105(175)85(52-164)141-96(170)50-136-95(169)49-137-104(174)72(129)30-23-24-37-128)124(194)152-82(43-70-48-134-60-140-70)116(186)163-103-65(10)202-58-91-121(191)150-83(44-93(131)167)113(183)145-77(36-38-199-11)109(179)149-84(45-94(132)168)114(184)155-87-54-200-55-88(119(189)153-86(53-165)127(197)198)156-120(190)89(56-201-57-90(158-125(195)102(64(9)13-2)162-126(103)196)118(188)148-81(42-69-47-133-59-139-69)112(182)144-76(108(178)157-91)33-35-98(172)173)154-106(176)73(14-3)142-110(180)78(39-66-25-17-15-18-26-66)151-122(192)100(62(6)7)160-115(185)79(40-67-27-19-16-20-28-67)146-107(177)75(32-34-92(130)166)143-111(181)80(147-117(87)187)41-68-46-135-74-31-22-21-29-71(68)74/h14-22,25-29,31,46-48,59-65,72,75-91,99-103,135,164-165H,12-13,23-24,30,32-45,49-58,128-129H2,1-11H3,(H2,130,166)(H2,131,167)(H2,132,168)(H,133,139)(H,134,140)(H,136,169)(H,137,174)(H,138,175)(H,141,170)(H,142,180)(H,143,181)(H,144,182)(H,145,183)(H,146,177)(H,147,187)(H,148,188)(H,149,179)(H,150,191)(H,151,192)(H,152,194)(H,153,189)(H,154,176)(H,155,184)(H,156,190)(H,157,178)(H,158,195)(H,159,171)(H,160,185)(H,161,193)(H,162,196)(H,163,186)(H,172,173)(H,197,198)/b73-14-","m_plus_h":"2900.2524","m_plus_na":"2922.2343","origin_reference":{"doi":"10.1016/0014-5793(96)00771-5","pmid":null,"authors":"Hooven, Henno W. van den; Lagerwerf, Fija M.; Heerma, Wigger; Haverkamp, Johan; Piard, Jean-Christophe; Hilbers, Cornelis W.; Siezen, Roland J.; Kuipers, Oscar P.; Rollema, Harry S.","title":"The structure of the lantibiotic lacticin 481 produced by Lactococcus lactis: location of the thioether bridges","journal":"FEBS Letters","year":1996,"volume":"391","issue":"3","pages":"317-322"},"origin_organism":{"id":4935,"type":"Bacterium","genus":"Lactococcus","species":"lactis ssp. lactis","taxon":{"id":402,"name":"Lactococcus","rank":"genus","taxon_db":"lpsn","external_id":"517059","ncbi_id":1357,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":393,"name":"Lactobacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":186826},{"id":401,"name":"Streptococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1300}]}},"syntheses":["10.1021/ja4014024"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0014-5793(96)00771-5","structure_smiles":"CCC(C)C1C(=O)NC2CSCC3C(=O)NC(CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N/C(=C\\C)/C(=O)N3)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5)CCC(=O)N)CC6=CNC7=CC=CC=C76)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSC(C(C(=O)N1)NC(=O)C(CC8=CNC=N8)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCCN)N)C)NC(=O)C(NC(=O)C(NC2=O)CC9=CNC=N9)CCC(=O)O)CC(=O)N)CCSC)CC(=O)N)C(=O)NC(CO)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000521"}],"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":"CCC(C)C(NC(=O)C(NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(N)CCCCN)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC1C(C)SCC2NC(=O)C(CCC(O)=O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(CSCC3NC(=O)\\C(NC(=O)C(Cc4ccccc4)NC(=O)C(NC(=O)C(Cc4ccccc4)NC(=O)C(CCC(N)=O)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(CSCC(NC3=O)C(=O)NC(CO)C(O)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C(CC(N)=O)NC2=O)C(C)C)=C\\C)NC(=O)C(NC1=O)C(C)CC","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=VIEVUPYQRUJFFA-XFKIZFQISA-N","subclass":null,"ancestors":["3-alkylindoles","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Dialkylthioethers","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Histidine and derivatives","Hydrocarbon derivatives","Hydroxy acids and derivatives","Imidazoles","Indoles","Indoles and derivatives","Isoleucine and derivatives","Lactams","Lipids and lipid-like molecules","Monoalkylamines","N-acyl amines","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 alcohols","Primary amines","Primary carboxylic acid amides","Pyrroles","Secondary carboxylic acid amides","Serine and derivatives","Substituted pyrroles","Sulfenyl compounds","Thioethers","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. These are peptides containing ten or more amino acid residues.","substituents":["Polypeptide","Cyclic alpha peptide","Histidine or derivatives","Isoleucine or derivatives","N-acyl-alpha-amino acid","Valine or derivatives","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Serine or derivatives","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","3-alkylindole","Indole or derivatives","Indole","Beta-hydroxy acid","N-acyl-amine","Hydroxy acid","Fatty amide","Substituted pyrrole","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Fatty acyl","Benzenoid","Pyrrole","Azole","Heteroaromatic compound","Imidazole","Primary carboxylic acid amide","Amino acid or derivatives","Secondary carboxylic acid amide","Amino acid","Carboxamide group","Lactam","Azacycle","Organoheterocyclic compound","Dialkylthioether","Carboxylic acid derivative","Carboxylic acid","Sulfenyl compound","Thioether","Organic oxide","Amine","Organopnictogen compound","Organic oxygen compound","Carbonyl group","Organic nitrogen compound","Alcohol","Hydrocarbon derivative","Primary amine","Primary alcohol","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004311","name":"Histidine and derivatives","chemont_id":"CHEMONTID:0004311","description":"Compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004330","name":"Isoleucine and derivatives","chemont_id":"CHEMONTID:0004330","description":"Compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004310","name":"Valine and derivatives","chemont_id":"CHEMONTID:0004310","description":"Compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004316","name":"Serine and derivatives","chemont_id":"CHEMONTID:0004316","description":"Compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000078","name":"Imidazoles","chemont_id":"CHEMONTID:0000078","description":"Compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclic peptide (CHEBI:23449)","histidine derivative (CHEBI:24599)","isoleucine derivative (CHEBI:24899)","valine derivative (CHEBI:27267)","N-acyl-amino acid (CHEBI:51569)","serine derivative (CHEBI:26649)","amino acid amide (CHEBI:22475)","indoles (CHEBI:24828)","3-hydroxy carboxylic acid (CHEBI:61355)","pyrroles (CHEBI:26455)","dicarboxylic acid (CHEBI:35692)","benzenes (CHEBI:22712)","fatty amide (CHEBI:29348)","organic aromatic compound (CHEBI:33659)","imidazoles (CHEBI:24780)","amino acid (CHEBI:33709)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","organosulfur compound (CHEBI:33261)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","aliphatic sulfide (CHEBI:22327)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","polypeptide (CHEBI:15841)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","organic heterocyclic compound (CHEBI:24532)","hydroxy carboxylic acid (CHEBI:24669)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","azole (CHEBI:68452)","amide (CHEBI:32988)","organic sulfide (CHEBI:16385)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","polymer (CHEBI:60027)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}