{"id":17123,"npaid":"NPA017123","original_name":"Plantaricin A","mol_formula":"C46H75N11O14S","mol_weight":"1038.2360","exact_mass":"1037.5216","inchikey":"XWJYGTDYKZLURA-UHFFFAOYSA-N","smiles":"CCC(C)C(C=O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)N","cluster_id":4810,"node_id":3479,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C46H75N11O14S/c1-9-24(4)34(21-58)55-39(64)26(6)51-46(71)38(27(7)60)57-40(65)25(5)50-37(63)20-49-42(67)32(16-17-72-8)53-43(68)31(14-15-36(48)62)52-44(69)33(18-23(2)3)54-45(70)35(22-59)56-41(66)30(47)19-28-10-12-29(61)13-11-28/h10-13,21,23-27,30-35,38,59-61H,9,14-20,22,47H2,1-8H3,(H2,48,62)(H,49,67)(H,50,63)(H,51,71)(H,52,69)(H,53,68)(H,54,70)(H,55,64)(H,56,66)(H,57,65)","m_plus_h":"1038.5289","m_plus_na":"1060.5108","origin_reference":{"doi":"10.5281/zenodo.3541336","pmid":9603847,"authors":"Anderssen, E l; Diep, D b; Nes, I f; Eijsink, V g; Nissen-meyer, J","title":"Antagonistic activity of Lactobacillus plantarum C11: two new two-peptide bacteriocins, plantaricins EF and JK, and the induction factor plantaricin A","journal":"Applied and Environmental Microbiology","year":1998,"volume":"64","issue":"6","pages":"2269-2272"},"origin_organism":{"id":5213,"type":"Bacterium","genus":"Lactobacillus","species":"plantarum C11","taxon":{"id":399,"name":"Lactobacillus","rank":"genus","taxon_db":"lpsn","external_id":"517058","ncbi_id":1578,"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":398,"name":"Lactobacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":33958}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541336","structure_smiles":"CCC(C)C(C=O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023744"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic 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or a peptide backbone, or derivatives thereof."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alanine and derivatives","Alcohols and polyols","Aldehydes","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Aralkylamines","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkylthioethers","Fatty Acyls","Fatty amides","Glutamine and derivatives","Hydrocarbon derivatives","Leucine and derivatives","Lipids and lipid-like molecules","Methionine and derivatives","Monoalkylamines","N-acyl amines","N-acyl-alpha amino acids and derivatives","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen 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derivative","Organic oxide","Alcohol","Amine","Organic nitrogen compound","Primary alcohol","Primary amine","Organic oxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004831","name":"Oligopeptides","chemont_id":"CHEMONTID:0004831","description":"Organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds."},"intermediate_nodes":[{"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."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004319","name":"Tyrosine and derivatives","chemont_id":"CHEMONTID:0004319","description":"Compounds containing tyrosine or a derivative 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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/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"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/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/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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional 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/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."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tyrosine derivative (CHEBI:62761)","phenylalanine derivative (CHEBI:25985)","glutamine derivative (CHEBI:70813)","leucine derivative (CHEBI:47003)","alpha-amino acid (CHEBI:33704)","methionine derivative (CHEBI:25230)","N-acyl-amino acid (CHEBI:51569)","serine derivative (CHEBI:26649)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","amphetamines (CHEBI:35338)","phenols (CHEBI:33853)","aralkylamine (CHEBI:18000)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","aliphatic sulfide (CHEBI:22327)","organosulfur compound (CHEBI:33261)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary alcohol (CHEBI:15734)","aldehyde (CHEBI:17478)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","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)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":["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"]}}