{"id":7347,"npaid":"NPA007347","original_name":"Nukacin ISK-1","mol_formula":"C49H87N13O16S2","mol_weight":"1178.4440","exact_mass":"1177.5835","inchikey":"HAFVLPSGNZHBMQ-UHFFFAOYSA-N","smiles":"CCC(C)C(C=O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)N","cluster_id":353,"node_id":318,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C49H87N13O16S2/c1-7-27(4)35(24-63)60-47(76)34(23-39(68)69)59-42(71)29(12-8-10-18-50)55-44(73)32(17-21-80-6)57-49(78)40(26(2)3)62-45(74)30(13-9-11-19-51)56-48(77)36(25-64)61-46(75)33(22-37(53)65)58-43(72)31(14-15-38(66)67)54-41(70)28(52)16-20-79-5/h24,26-36,40,64H,7-23,25,50-52H2,1-6H3,(H2,53,65)(H,54,70)(H,55,73)(H,56,77)(H,57,78)(H,58,72)(H,59,71)(H,60,76)(H,61,75)(H,62,74)(H,66,67)(H,68,69)","m_plus_h":"1178.5908","m_plus_na":"1200.5727","origin_reference":{"doi":"10.1271/bbb.64.2420","pmid":11193411,"authors":"Sashihara, Toshihiro; KimuraI, Hirokazu; Higuchi, Toshimasa; Adachi, Asaho; Matsusaki, Hiromi; Sonomoto, Kenji; Ishizaki, Ayaaki","title":"A Novel Lantibiotic, Nukacin ISK-1, of Staphylococcus warneri ISK-1: Cloning of the Structural Gene and Identification of the Structure","journal":"Bioscience Biotechnology and Biochemistry","year":2000,"volume":"64","issue":"11","pages":"2420-2428"},"origin_organism":{"id":3399,"type":"Bacterium","genus":"Staphylococcus","species":"warneri ISK-1","taxon":{"id":392,"name":"Staphylococcus","rank":"genus","taxon_db":"lpsn","external_id":"516664","ncbi_id":1279,"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":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":391,"name":"Staphylococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":90964}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1271/bbb.64.2420","structure_smiles":"CCC(C)C(C=O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000539"},{"external_db_name":"npmrd","external_db_code":"NP0003602"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CCC(C)C(NC(=O)C(CC(O)=O)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(CCC(O)=O)NC(=O)C(N)CCSC)C(C)C)C=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=HAFVLPSGNZHBMQ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Alcohols and polyols","Aldehydes","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","Branched fatty acids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylthioethers","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Glutamic acid and derivatives","Hydrocarbon derivatives","Hydroxy fatty acids","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 compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Primary alcohols","Primary amines","Primary carboxylic acid amides","Secondary carboxylic acid amides","Serine and derivatives","Sulfenyl compounds","Thioethers","Valine and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as oligopeptides. 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oxide","Amine","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Aldehyde","Aliphatic acyclic 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/C0004323","name":"Glutamic acid and derivatives","chemont_id":"CHEMONTID:0004323","description":"Compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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/C0004317","name":"Aspartic acid and derivatives","chemont_id":"CHEMONTID:0004317","description":"Compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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/C0004143","name":"Methionine and 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amine group through an ester linkage."},{"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/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/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/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/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/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 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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/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/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."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glutamic acid derivative (CHEBI:24315)","asparagine derivative (CHEBI:22654)","aspartic acid derivative (CHEBI:22661)","alpha-amino acid (CHEBI:33704)","methionine derivative (CHEBI:25230)","valine derivative (CHEBI:27267)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","serine derivative (CHEBI:26649)","branched-chain fatty acid (CHEBI:35819)","hydroxy fatty acid (CHEBI:24654)","fatty amide (CHEBI:29348)","dicarboxylic acid (CHEBI:35692)","carboxamide (CHEBI:37622)","amino acid (CHEBI:33709)","organosulfur compound (CHEBI:33261)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","aliphatic sulfide (CHEBI:22327)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","aldehyde (CHEBI:17478)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","amide (CHEBI:32988)","organic sulfide (CHEBI:16385)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","N-acyl amines (FA0802)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}