{"id":455,"npaid":"NPA000455","original_name":"Divercin V41","mol_formula":"C55H79N13O15S2","mol_weight":"1226.4470","exact_mass":"1225.5260","inchikey":"UGRHRSSMRJQGMG-XYCYVNRRSA-N","smiles":"C[C@@H](C(C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CSSC)C(=O)NC)N)O","cluster_id":353,"node_id":318,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C55H79N13O15S2/c1-29(2)47(55(83)66-40(24-33-13-19-36(72)20-14-33)53(81)67-42(28-85-84-5)48(76)59-4)68-45(75)27-61-50(78)41(25-43(57)73)62-44(74)26-60-49(77)38(22-31-9-15-34(70)16-10-31)64-52(80)39(23-32-11-17-35(71)18-12-32)65-51(79)37(8-6-7-21-56)63-54(82)46(58)30(3)69/h9-20,29-30,37-42,46-47,69-72H,6-8,21-28,56,58H2,1-5H3,(H2,57,73)(H,59,76)(H,60,77)(H,61,78)(H,62,74)(H,63,82)(H,64,80)(H,65,79)(H,66,83)(H,67,81)(H,68,75)/t30-,37?,38?,39?,40?,41?,42?,46?,47?/m0/s1","m_plus_h":"1226.5333","m_plus_na":"1248.5152","origin_reference":{"doi":"10.1099/00221287-144-10-2837","pmid":9802025,"authors":"Metivier, Anita; Pilet, Marie-France; Dousset, Xavier; Sorokine, Odile; Anglade, Patricia; Zagorec, Monique; Piard, Jean-Christophe; Marlon, Didier; Cenatiempo, Yves; Fremaux, Christophe","title":"Divercin V41, a new bacteriocin with two disulphide bonds produced by Carnobacterium divergens V41: primary structure and genomic organization","journal":"Microbiology","year":1998,"volume":"144","issue":"10","pages":"2837-2844"},"origin_organism":{"id":397,"type":"Bacterium","genus":"Carnobacterium","species":"divergens V41","taxon":{"id":395,"name":"Carnobacterium","rank":"genus","taxon_db":"lpsn","external_id":"515313","ncbi_id":2747,"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":394,"name":"Carnobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186828}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1099/00221287-144-10-2837","structure_smiles":"C[C@@H](C(C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CSSC)C(=O)NC)N)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023853"}],"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":"CNC(=O)C(CSSC)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)C(N)[C@H](C)O)C(C)C","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=UGRHRSSMRJQGMG-XYCYVNRRSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Asparagine and derivatives","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cysteine and derivatives","Dialkyldisulfides","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monoalkylamines","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic Polymers","Organic acids and derivatives","Organic compounds","Organic disulfides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Phenethylamines","Phenols","Phenylalanine and derivatives","Polypeptides","Primary amines","Primary carboxylic acid amides","Secondary alcohols","Secondary carboxylic acid amides","Sulfenyl compounds","Tyrosine and derivatives","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","Alpha peptide","Tyrosine or derivatives","Phenylalanine or derivatives","Asparagine or derivatives","Valine or derivatives","N-acyl-alpha amino acid or derivatives","Cysteine or derivatives","Alpha-amino acid amide","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Amphetamine or derivatives","Phenol","1-hydroxy-2-unsubstituted benzenoid","Monocyclic benzene moiety","Fatty amide","Fatty acyl","Benzenoid","N-acyl-amine","Amino acid or derivatives","Carboxamide group","Dialkyldisulfide","Secondary carboxylic acid amide","Organic disulfide","Secondary alcohol","Primary carboxylic acid amide","Sulfenyl compound","Carboxylic acid derivative","Organopnictogen compound","Primary aliphatic amine","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Hydrocarbon derivative","Amine","Organonitrogen compound","Organooxygen compound","Organosulfur compound","Alcohol","Organic oxide","Primary amine","Aromatic homomonocyclic 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/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004319","name":"Tyrosine and derivatives","chemont_id":"CHEMONTID:0004319","description":"Compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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/C0004321","name":"Phenylalanine and derivatives","chemont_id":"CHEMONTID:0004321","description":"Compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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/C0004312","name":"Asparagine and derivatives","chemont_id":"CHEMONTID:0004312","description":"Compounds containing asparagine or a derivative thereof resulting from reaction of asparagine 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/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"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/C0004313","name":"Cysteine and derivatives","chemont_id":"CHEMONTID:0004313","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/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/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/C0004089","name":"Dialkyldisulfides","chemont_id":"CHEMONTID:0004089","description":"Organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/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/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."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["peptide (CHEBI:16670)","tyrosine derivative (CHEBI:62761)","phenylalanine derivative (CHEBI:25985)","asparagine derivative (CHEBI:22654)","valine derivative (CHEBI:27267)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","cysteine derivative (CHEBI:23509)","amphetamines (CHEBI:35338)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","organic disulfide (CHEBI:35489)","secondary alcohol (CHEBI:35681)","organosulfur compound (CHEBI:33261)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","polypeptide (CHEBI:15841)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","lipid (CHEBI:18059)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","polymer (CHEBI:60027)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides","RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}