{"id":9561,"npaid":"NPA009561","original_name":"Chrysobactin","mol_formula":"C16H23N3O7","mol_weight":"369.3740","exact_mass":"369.1536","inchikey":"NNTXFOAPABMVEG-MNOVXSKESA-N","smiles":"C1=CC(=C(C(=C1)O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O","cluster_id":34,"node_id":33,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26)/t10-,11+/m1/s1","m_plus_h":"370.1609","m_plus_na":"392.1428","origin_reference":{"doi":"10.5281/zenodo.3541262","pmid":2914949,"authors":"Persmark, M; Expert, D; Neilands, J b","title":"Isolation, characterization, and synthesis of chrysobactin, a compound with siderophore activity from Erwinia chrysanthemi","journal":"Journal of Biological Chemistry","year":1989,"volume":"264","issue":"6","pages":"3187-3193"},"origin_organism":{"id":3888,"type":"Bacterium","genus":"Erwinia","species":"chrysanthemi","taxon":{"id":100,"name":"Erwinia","rank":"genus","taxon_db":"lpsn","external_id":"515596","ncbi_id":551,"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":99,"name":"Erwiniaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1903409}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541262","structure_smiles":"C1=CC(=C(C(=C1)O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CO)C(=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":"NP0017262"}],"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":"[H][C@@](CO)(N=C(O)[C@@]([H])(CCCCN)N=C(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=NNTXFOAPABMVEG-MNOVXSKESA-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":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzene and substituted derivatives","Benzenediols","Benzenoids","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Catechols","Chemical entities","Hydrocarbon derivatives","Hydroxy acids and derivatives","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","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","Propargyl-type 1,3-dipolar organic compounds","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 peptides. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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)."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:61345","annotations":["monocarboxylic acid","catechols","dipeptide","primary alcohol","primary amino compound"]}],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","serine derivative (CHEBI:26649)","catechols (CHEBI:33566)","phenols (CHEBI:33853)","3-hydroxy carboxylic acid (CHEBI:61355)","benzenes (CHEBI:22712)","amino acid (CHEBI:33709)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","organic molecule (CHEBI:72695)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary alcohol (CHEBI:15734)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","hydroxy carboxylic acid (CHEBI:24669)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Dipeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}