{"id":9462,"npaid":"NPA009462","original_name":"Erythrochelin","mol_formula":"C24H41N7O11","mol_weight":"603.6300","exact_mass":"603.2864","inchikey":"OHIZVXAYPZKILQ-FUMNGEBKSA-N","smiles":"CC(=O)N[C@H](CCCN(C(=O)C)O)C(=O)N[C@H](CO)C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)C)O)O","cluster_id":3914,"node_id":2924,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H41N7O11/c1-14(33)25-17(7-4-10-29(40)15(2)34)21(36)28-20(13-32)24(39)31(42)12-6-9-19-23(38)26-18(22(37)27-19)8-5-11-30(41)16(3)35/h17-20,32,40-42H,4-13H2,1-3H3,(H,25,33)(H,26,38)(H,27,37)(H,28,36)/t17-,18+,19+,20-/m1/s1","m_plus_h":"604.2937","m_plus_na":"626.2756","origin_reference":{"doi":"10.1016/j.chembiol.2010.01.011","pmid":20189106,"authors":"Lazos, Orestis; Tosin, Manuela; Slusarczyk, Adrian L; Boakes, Steven; Cortés, Jesus; Sidebottom, Philip J; Leadlay, Peter F","title":"Biosynthesis of the putative siderophore erythrochelin requires unprecedented crosstalk between separate nonribosomal peptide gene clusters","journal":"Chemistry & Biology","year":2010,"volume":"17","issue":"2","pages":"160-173"},"origin_organism":{"id":2587,"type":"Bacterium","genus":"Saccharopolyspora","species":"erythraea","taxon":{"id":240,"name":"Saccharopolyspora","rank":"genus","taxon_db":"lpsn","external_id":"516530","ncbi_id":1835,"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":"10.1016/j.chembiol.2010.01.011","structure_smiles":"CC(=O)N[C@H](CCCN(C(=O)C)O)C(=O)N[C@H](CO)C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000349"},{"external_db_name":"npmrd","external_db_code":"NP0009032"}],"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(=O)N[C@H](CCCN(O)C(C)=O)C(=O)N[C@H](CO)C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC1=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=OHIZVXAYPZKILQ-FUMNGEBKSA-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":["2,5-dioxopiperazines","Acetamides","Acetohydroxamic acids","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Diazinanes","Dioxopiperazines","Dipeptides","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Hydroxamic acids","Lactams","Lipids and lipid-like molecules","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Piperazines","Primary alcohols","Primary carboxylic acid amides","Secondary carboxylic acid amides","Serine 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 dipeptides. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","serine derivative (CHEBI:26649)","amino acid amide (CHEBI:22475)","piperazinone (CHEBI:46846)","fatty amide (CHEBI:29348)","acetamides (CHEBI:22160)","acetohydroxamic acids (CHEBI:22177)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","piperazines (CHEBI:26144)","lipid (CHEBI:18059)","amide (CHEBI:32988)","hydroxamic acid (CHEBI:24650)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"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"]}}