{"id":3158,"npaid":"NPA003158","original_name":"Anguibactin","mol_formula":"C15H16N4O4S","mol_weight":"348.3840","exact_mass":"348.0892","inchikey":"GBKVAPJMXMGXJK-NSHDSACASA-N","smiles":"O=C([C@@H]1CSC(C2=C(O)C(O)=CC=C2)=N1)N(O)CCC1=CN=CN1","cluster_id":1789,"node_id":1450,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H16N4O4S/c20-12-3-1-2-10(13(12)21)14-18-11(7-24-14)15(22)19(23)5-4-9-6-16-8-17-9/h1-3,6,8,11,20-21,23H,4-5,7H2,(H,16,17)/t11-/m0/s1","m_plus_h":"349.0965","m_plus_na":"371.0784","origin_reference":{"doi":"10.1021/ja00183a044","pmid":null,"authors":"Jalal, MAF; Hossain, MB; Van der Helm, Dick; Sanders-Loehr, J; Actis, LA; Crosa, JH","title":"Structure of anguibactin, a unique plasmid-related bacterial siderophore from the fish pathogen Vibrio anguillarum","journal":"Journal of the American Chemical Society","year":1989,"volume":"111","issue":"1","pages":"292-296"},"origin_organism":{"id":1966,"type":"Bacterium","genus":"Vibrio","species":"anguillarum","taxon":{"id":138,"name":"Vibrio","rank":"genus","taxon_db":"lpsn","external_id":"517157","ncbi_id":662,"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":134,"name":"Vibrionales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":135623},{"id":135,"name":"Vibrionaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":641}]}},"syntheses":["10.1021/acs.orglett.8b02789"],"reassignments":[{"reference_doi":"10.1021/acs.orglett.8b02789","structure_smiles":"O=C([C@@H]1CSC(C2=C(O)C(O)=CC=C2)=N1)N(O)CCC1=CN=CN1"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/ja00183a044","structure_smiles":"C1=CC(=C(C(=C1)O)O)C2=NC(=CS2)C(=O)N(CCC3=CN=CN3)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/acs.orglett.8b02789","structure_smiles":"O=C([C@@H]1CSC(C2=C(O)C(O)=CC=C2)=N1)N(O)CCC1=CN=CN1","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002468"},{"external_db_name":"npmrd","external_db_code":"NP0161680"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000436","name":"Azoles","chemont_id":"CHEMONTID:0000436","description":"Organic compounds comprising a five-member nitrogen heterocyclic ring containing at least one other non-carbon atom of either nitrogen, sulfur, or oxygen."},"smiles":"ON(CCc1c[nH]cn1)C(=O)c1csc(n1)-c1cccc(O)c1O","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=WYVQJMXTYHVYFT-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000095","name":"Thiazoles","chemont_id":"CHEMONTID:0000095","description":"Heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","2,4-disubstituted thiazoles","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenediols","Benzenoids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Catechols","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxamic acids","Imidazoles","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Primary carboxylic acid amides","Thiazolecarboxamides","Thiazolecarboxylic acids and derivatives","Thiazoles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as thiazolecarboxamides. 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Its general structure is R-CO-NH-OH, with an R as an organic residue."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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/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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["catechols (CHEBI:33566)","thiazoles (CHEBI:48901)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","imidazoles (CHEBI:24780)","organic aromatic compound (CHEBI:33659)","hydroxamic acid (CHEBI:24650)","organonitrogen heterocyclic compound (CHEBI:38101)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic amide (CHEBI:62733)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","carboxamide (CHEBI:37622)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","aromatic carboxylic acid (CHEBI:33859)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Imidazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Histidine alkaloids"]}}