{"id":33076,"npaid":"NPA033076","original_name":"Frederiksenibactin","mol_formula":"C48H65N9O19","mol_weight":"1072.0920","exact_mass":"1071.4397","inchikey":"YTIOHQGZCPYGOD-FSJACQRISA-N","smiles":"NCCCC[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](COC(=O)[C@H](COC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)C1=C(O)C(O)=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)O","cluster_id":34,"node_id":33,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C48H65N9O19/c49-19-4-1-13-28(52-40(65)25-10-7-16-34(59)37(25)62)43(68)55-31(22-58)47(73)76-24-33(57-45(70)30(15-3-6-21-51)54-42(67)27-12-9-18-36(61)39(27)64)48(74)75-23-32(46(71)72)56-44(69)29(14-2-5-20-50)53-41(66)26-11-8-17-35(60)38(26)63/h7-12,16-18,28-33,58-64H,1-6,13-15,19-24,49-51H2,(H,52,65)(H,53,66)(H,54,67)(H,55,68)(H,56,69)(H,57,70)(H,71,72)/t28-,29-,30-,31-,32-,33-/m0/s1","m_plus_h":"1072.4470","m_plus_na":"1094.4289","origin_reference":{"doi":"10.1039/d1sc03541j","pmid":34603680,"authors":"Butler, Alison; Johnstone, Timothy C.; Reitz, Zachary L.; Stow, Parker R.","title":"Genomics-driven discovery of chiral triscatechol siderophores with enantiomeric Fe(iii) coordination","journal":"Chemical Science","year":2021,"volume":"12","issue":"37","pages":"12485-12493"},"origin_organism":{"id":10704,"type":"Bacterium","genus":"Yersinia","species":"frederiksenii ATCC 33641","taxon":{"id":108,"name":"Yersinia","rank":"genus","taxon_db":"lpsn","external_id":"516947","ncbi_id":629,"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":106,"name":"Yersiniaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1903411}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/d1sc03541j","structure_smiles":"NCCCC[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](COC(=O)[C@H](COC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)C1=C(O)C(O)=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002413"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"NCCCC[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](CO)C(=O)OC[C@H](NC(=O)[C@H](CCCCN)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)OC[C@H](NC(=O)[C@H](CCCCN)NC(=O)C1=C(O)C(O)=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=YTIOHQGZCPYGOD-FSJACQRISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"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 and derivatives","Amino acids, peptides, and analogues","Benzamides","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Beta hydroxy acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Depsipeptides","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","Peptidomimetics","Phenols","Primary amines","Salicylamides","Salicylic acid and derivatives","Serine and derivatives","Tricarboxylic acids 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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.","substituents":["Alpha-dipeptide","Depsipeptide","N-acyl-l-alpha-amino acid","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Hippuric acid or derivatives","Alpha-amino acid ester","Serine or derivatives","Alpha-amino acid amide","Salicylic acid or derivatives","Salicylamide","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Tricarboxylic acid or derivatives","Benzoic acid or derivatives","Benzamide","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Beta-hydroxy acid","Fatty acyl","Benzenoid","N-acyl-amine","Hydroxy acid","Fatty amide","Monocyclic benzene moiety","Vinylogous acid","Carboxylic acid ester","Carboxamide group","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/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/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester 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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"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/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"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/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/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/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/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/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/C0000475","name":"Carboxylic acid amides","chemont_id":"CHEMONTID:0000475","description":"Carboxylic acid derivatives containing a carbonyl group in which the carbon atom is linked to a nitrogen atom (substituted or not). The general formula of the carboxylic acid amide is R1C(=O)N(R2)R3 (R1,R2,R3=H, alkyl, aryl)."},{"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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