{"id":9580,"npaid":"NPA009580","original_name":"Dichrysobactin","mol_formula":"C32H44N6O13","mol_weight":"720.7330","exact_mass":"720.2966","inchikey":"NQNOYRJMWKVMTO-CZYKHXBRSA-N","smiles":"C1=CC(=C(C(=C1)O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)C2=C(C(=CC=C2)O)O","cluster_id":34,"node_id":33,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H44N6O13/c33-13-3-1-9-19(35-27(44)17-7-5-11-23(40)25(17)42)29(46)37-21(15-39)32(50)51-16-22(31(48)49)38-30(47)20(10-2-4-14-34)36-28(45)18-8-6-12-24(41)26(18)43/h5-8,11-12,19-22,39-43H,1-4,9-10,13-16,33-34H2,(H,35,44)(H,36,45)(H,37,46)(H,38,47)(H,48,49)/t19-,20-,21+,22+/m1/s1","m_plus_h":"721.3039","m_plus_na":"743.2858","origin_reference":{"doi":"10.1021/np200126z","pmid":21545171,"authors":"Sandy, Moriah; Butler, Alison","title":"Chrysobactin siderophores produced by Dickeya chrysanthemi ec16","journal":"Journal of Natural Products","year":2011,"volume":"74","issue":"5","pages":"1207-1212"},"origin_organism":{"id":3893,"type":"Bacterium","genus":"Dickeya","species":"chrysanthemi","taxon":{"id":96,"name":"Dickeya","rank":"genus","taxon_db":"lpsn","external_id":"515528","ncbi_id":204037,"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":87,"name":"Enterobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":91347},{"id":94,"name":"Pectobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1903410}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np200126z","structure_smiles":"C1=CC(=C(C(=C1)O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)C2=C(C(=CC=C2)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002414"},{"external_db_name":"npmrd","external_db_code":"NP0010008"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic 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backbone, or derivatives thereof."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid amides","Alpha amino acid esters","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzamides","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Catechols","Chemical entities","Dicarboxylic acids and derivatives","Dipeptides","Fatty Acyls","Fatty amides","Hippuric acids and derivatives","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxybenzoic acid derivatives","Lipids and lipid-like molecules","Monoalkylamines","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenols","Primary alcohols","Primary amines","Salicylamides","Salicylic acid and derivatives","Secondary carboxylic acid amides","Serine and derivatives","Vinylogous acids"],"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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.","substituents":["Alpha-dipeptide","Alpha-amino acid ester","N-acyl-l-alpha-amino acid","Hippuric acid or derivatives","N-acyl-alpha-amino acid","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Serine or derivatives","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Salicylamide","Salicylic acid or derivatives","Benzamide","Benzoic acid or derivatives","Benzoyl","Catechol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Beta-hydroxy acid","Phenol","Monocyclic benzene moiety","Dicarboxylic acid or derivatives","Benzenoid","N-acyl-amine","Fatty amide","Hydroxy acid","Fatty acyl","Vinylogous acid","Secondary carboxylic acid amide","Amino acid or derivatives","Amino acid","Carboxamide group","Carboxylic acid ester","Carboxylic acid","Organic nitrogen compound","Carbonyl group","Alcohol","Primary alcohol","Organic oxide","Organooxygen compound","Organopnictogen compound","Primary amine","Amine","Organic oxygen compound","Hydrocarbon derivative","Organonitrogen compound","Primary aliphatic amine","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},"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/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000179","name":"Hippuric acids and derivatives","chemont_id":"CHEMONTID:0000179","description":"Compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004148","name":"N-acyl-L-alpha-amino acids","chemont_id":"CHEMONTID:0004148","description":"N-acylated alpha amino acids which have the 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/C0004316","name":"Serine and derivatives","chemont_id":"CHEMONTID:0004316","description":"Compounds containing serine or a derivative thereof resulting from reaction of serine 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/C0002515","name":"Salicylamides","chemont_id":"CHEMONTID:0002515","description":"Carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol moiety."},{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"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/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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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. 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/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."},{"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":["alpha-amino acid ester (CHEBI:46874)","N-acylglycine (CHEBI:16180)","N-acyl-L-alpha-amino acid (CHEBI:48927)","amino acid amide (CHEBI:22475)","serine derivative (CHEBI:26649)","salicylamides (CHEBI:53443)","carbonyl compound (CHEBI:36586)","catechols (CHEBI:33566)","phenols (CHEBI:33853)","3-hydroxy carboxylic acid (CHEBI:61355)","dicarboxylic acid (CHEBI:35692)","fatty amide (CHEBI:29348)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","amino acid (CHEBI:33709)","carboxamide (CHEBI:37622)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","alkylamine (CHEBI:13759)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","benzamides (CHEBI:22702)","N-acyl-amino acid (CHEBI:51569)","hydroxybenzoic acid (CHEBI:24676)","benzenediols (CHEBI:33570)","hydroxy carboxylic acid (CHEBI:24669)","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)","primary amine (CHEBI:32877)","peptide (CHEBI:16670)","carboxylic acid anion (CHEBI:29067)"],"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":["Depsipeptides","Linear peptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}