{"id":14047,"npaid":"NPA014047","original_name":"Pyoverdin","mol_formula":"C48H68N15O20+","mol_weight":"1175.1570","exact_mass":"1174.4760","inchikey":"NTMRGNGSPRGFGC-RAVWKCBISA-O","smiles":"C1CNC2=C(C=C3C=C(C(=CC3=[N+]2[C@@H]1C(=O)NC(CO)C4=NCCC(N4)C(=O)NC(CCCN(C=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN(C=O)O)C(=O)NCC(=O)O)O)O)NC(=O)CCC(=O)O","cluster_id":5070,"node_id":3306,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C48H67N15O20/c49-36(69)7-5-27(45(78)56-25(3-1-15-61(82)22-65)43(76)53-20-40(74)75)59-46(79)28(6-8-37(50)70)58-44(77)26(4-2-16-62(83)23-66)57-47(80)29-11-13-51-41(55-29)31(21-64)60-48(81)32-12-14-52-42-30(54-38(71)9-10-39(72)73)17-24-18-34(67)35(68)19-33(24)63(32)42/h17-19,22-23,25-29,31-32,64,82-83H,1-16,20-21H2,(H16,49,50,51,52,53,54,55,56,57,58,59,60,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81)/p+1/t25?,26?,27?,28?,29?,31?,32-/m0/s1","m_plus_h":"1175.4833","m_plus_na":"1197.4652","origin_reference":{"doi":"10.5281/zenodo.3541310","pmid":2509364,"authors":"Cornelis, PIERRE; Hohnadel, D; Meyer, JEAN-MARIE","title":"Evidence for different pyoverdine-mediated iron uptake systems among Pseudomonas aeruginosa strains","journal":"Infection and Immunity","year":1989,"volume":"57","issue":"11","pages":"3491-3497"},"origin_organism":{"id":4752,"type":"Bacterium","genus":"Pseudomonas","species":"aeruginosa Pa6","taxon":{"id":86,"name":"Pseudomonas","rank":"genus","taxon_db":"lpsn","external_id":"517405","ncbi_id":286,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":80,"name":"Pseudomonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":72274},{"id":84,"name":"Pseudomonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":135621}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541310","structure_smiles":"C1CNC2=C(C=C3C=C(C(=CC3=[N+]2[C@@H]1C(=O)NC(CO)C4=NCCC(N4)C(=O)NC(CCCN(C=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN(C=O)O)C(=O)NCC(=O)O)O)O)NC(=O)CCC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000413"},{"external_db_name":"npmrd","external_db_code":"NP0013185"}],"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":"NC(=O)CCC(NC(=O)C(CCCN(O)C=O)NC(=O)C1CCN=C(N1)C(CO)NC(=O)[C@@H]1CCNc2c(NC(=O)CCC(O)=O)cc3cc(O)c(O)cc3[n+]12)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN(O)C=O)C(=O)NCC(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=NTMRGNGSPRGFGC-RAVWKCBISA-O","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":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amidines","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminoquinolines and derivatives","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxamidines","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Diazines","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty amides","Glutamine and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyrimidines","Hydroxamic acids","Hydroxyquinolines","Imidolactams","Lipids and lipid-like molecules","N-acyl amines","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-arylamides","Oligopeptides","Organic acids and derivatives","Organic cations","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenols","Primary alcohols","Primary carboxylic acid amides","Pyridines and derivatives","Pyridinium derivatives","Pyrimidines and pyrimidine derivatives","Quinolines and derivatives","Secondary alkylarylamines","Secondary amines","Secondary carboxylic acid amides"],"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. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.","substituents":["Alpha-oligopeptide","Glutamine or derivatives","N-acyl-alpha-amino acid","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Aminoquinoline","Hydroxyquinoline","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Quinoline","N-arylamide","1-hydroxy-2-unsubstituted benzenoid","Secondary aliphatic/aromatic amine","N-acyl-amine","Pyridine","Pyridinium","Fatty acyl","1,4,5,6-tetrahydropyrimidine","Hydropyrimidine","Dicarboxylic acid or derivatives","Imidolactam","Benzenoid","Fatty amide","Heteroaromatic compound","Hydroxamic acid","Secondary carboxylic acid amide","Primary carboxylic acid amide","Amino acid","Amino acid or derivatives","Carboxamide group","Amidine","Carboxylic acid amidine","Azacycle","Carboxylic acid","Organoheterocyclic compound","Carboximidamide","Secondary amine","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Hydrocarbon derivative","Alcohol","Amine","Organic oxide","Primary alcohol","Organooxygen compound","Organonitrogen compound","Organic cation","Aromatic heteropolycyclic 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/C0004315","name":"Glutamine and derivatives","chemont_id":"CHEMONTID:0004315","description":"Compounds containing glutamine or a derivative thereof resulting from reaction of glutamine 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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000053","name":"Aminoquinolines and derivatives","chemont_id":"CHEMONTID:0000053","description":"Organic compounds containing an amino group attached to a quinoline ring system."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000057","name":"Hydroxyquinolines","chemont_id":"CHEMONTID:0000057","description":"Compounds containing a quinoline moiety bearing a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003282","name":"N-arylamides","chemont_id":"CHEMONTID:0003282","description":"Organic compounds that contain a carboxamide group that is N-linked to a aryl group. 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They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom."},{"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/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/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/C0000376","name":"Hydroxamic acids","chemont_id":"CHEMONTID:0000376","description":"Compounds containing a hydroxamic acid functional group in which a hydroxylamine is inserted into a carboxylic acid. Its general structure is R-CO-NH-OH, with an R as an organic residue."},{"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/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001045","name":"Carboxamidines","chemont_id":"CHEMONTID:0001045","description":"Carboxylic acid derivatives containing the amidine group."},{"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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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/C0003609","name":"Organic cations","chemont_id":"CHEMONTID:0003609","description":"Organic compounds with a positive electric charge."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glutamine derivative (CHEBI:70813)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","aminoquinoline (CHEBI:36709)","hydroxyquinoline (CHEBI:38774)","aromatic amide (CHEBI:62733)","phenols (CHEBI:33853)","secondary amine (CHEBI:32863)","pyridinium ion (CHEBI:50334)","dicarboxylic acid (CHEBI:35692)","pyrimidines (CHEBI:39447)","heterocyclic compound (CHEBI:5686)","dicarboximide (CHEBI:35356)","fatty amide (CHEBI:29348)","organic aromatic compound (CHEBI:33659)","amino acid (CHEBI:33709)","carboxamide (CHEBI:37622)","hydroxamic acid (CHEBI:24650)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen compound (CHEBI:35352)","carboxamidine (CHEBI:35359)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","primary alcohol (CHEBI:15734)","organic cation (CHEBI:25697)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","quinolines (CHEBI:26513)","nitrogen molecular entity (CHEBI:51143)","benzenoid aromatic compound (CHEBI:33836)","amine (CHEBI:32952)","pyridines (CHEBI:26421)","diazines (CHEBI:38313)","lipid (CHEBI:18059)","amide (CHEBI:32988)","amidine (CHEBI:2634)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"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":["Linear peptides","RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}