{"id":864,"npaid":"NPA000864","original_name":"JBIR-95","mol_formula":"C39H55N7O13S","mol_weight":"861.9720","exact_mass":"861.3579","inchikey":"LDYZAOFAJYXPFY-LVIJEMCTSA-N","smiles":"C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CNC(=O)[C@@H]([C@H](C(C)C)O)NC(=O)[C@H](C)NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CC2=CC=CC=C2","cluster_id":610,"node_id":543,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C39H55N7O13S/c1-21(2)31(45-29(47)18-26-15-11-8-12-16-26)38(54)44-28(20-60(57,58)59)36(52)42-24(6)35(51)46-32(33(49)22(3)4)37(53)40-19-30(48)41-23(5)34(50)43-27(39(55)56)17-25-13-9-7-10-14-25/h7-16,21-24,27-28,31-33,49H,17-20H2,1-6H3,(H,40,53)(H,41,48)(H,42,52)(H,43,50)(H,44,54)(H,45,47)(H,46,51)(H,55,56)(H,57,58,59)/t23-,24+,27+,28-,31+,32-,33+/m1/s1","m_plus_h":"862.3652","m_plus_na":"884.3471","origin_reference":{"doi":"10.1021/np2008279","pmid":22264203,"authors":"Izumikawa, Miho; Takagi, Motoki; Shin-Ya, Kazuo","title":"JBIR-78 and JBIR-95: Phenylacetylated peptides isolated from Kibdelosporangium sp. AK-AA56","journal":"Journal of Natural Products","year":2012,"volume":"75","issue":"2","pages":"280-284"},"origin_organism":{"id":691,"type":"Bacterium","genus":"Kibdelosporangium","species":"sp. AK-AA56","taxon":{"id":234,"name":"Kibdelosporangium","rank":"genus","taxon_db":"lpsn","external_id":"515882","ncbi_id":2029,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np2008279","structure_smiles":"C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CNC(=O)[C@@H]([C@H](C(C)C)O)NC(=O)[C@H](C)NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CC2=CC=CC=C2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001628"},{"external_db_name":"npmrd","external_db_code":"NP0010577"}],"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":"CC(C)[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](CS(O)(=O)=O)NC(=O)[C@@H](NC(=O)CC1=CC=CC=C1)C(C)C)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=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=LDYZAOFAJYXPFY-LVIJEMCTSA-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":["Alanine and derivatives","Alcohols and polyols","Alkanesulfonic acids","Alkanesulfonic acids and derivatives","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Leucine and derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfonic acids and derivatives","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfonic acids","Organosulfonic acids and derivatives","Organosulfur compounds","Peptides","Phenethylamines","Phenylacetamides","Phenylalanine and derivatives","Phenylpropanoic acids","Phenylpropanoids and polyketides","Secondary alcohols","Secondary carboxylic acid amides","Sulfonyls","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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compound","Organosulfur compound","Organooxygen compound","Organonitrogen 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/C0004321","name":"Phenylalanine and derivatives","chemont_id":"CHEMONTID:0004321","description":"Compounds containing phenylalanine or a derivative thereof resulting from reaction of 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L-configuration of the alpha-carbon 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/C0002551","name":"Phenylpropanoic acids","chemont_id":"CHEMONTID:0002551","description":"Compounds with a structure containing a benzene ring conjugated to a propanoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine 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/C0002363","name":"Phenylacetamides","chemont_id":"CHEMONTID:0002363","description":"Amide derivatives of phenylacetic 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atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003311","name":"Alkanesulfonic acids","chemont_id":"CHEMONTID:0003311","description":"Organic acids containing an alkane chain linked to a sulfonic acid group. They have the general structure RS(=O)2-OH (R = alkyl)."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenylalanine derivative (CHEBI:25985)","leucine derivative (CHEBI:47003)","valine derivative (CHEBI:27267)","N-acyl-L-alpha-amino acid (CHEBI:48927)","amino acid amide (CHEBI:22475)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","alanine derivative (CHEBI:22278)","acetamides (CHEBI:22160)","amphetamines (CHEBI:35338)","fatty amide (CHEBI:29348)","sulfone (CHEBI:35850)","organosulfonic acid (CHEBI:33551)","alkanesulfonic acid (CHEBI:47901)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","monocarboxylic acid (CHEBI:25384)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organooxygen compound (CHEBI:36963)","N-acyl-amino acid (CHEBI:51569)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","lipid (CHEBI:18059)","organosulfur compound (CHEBI:33261)","sulfonic acid derivative (CHEBI:33552)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","peptide (CHEBI:16670)","carboxylic acid anion (CHEBI:29067)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}