{"id":33289,"npaid":"NPA033289","original_name":"Myxochelin O","mol_formula":"C13H17N3O3","mol_weight":"263.2970","exact_mass":"263.1270","inchikey":"DEJXNEHSTOCMNC-NSHDSACASA-N","smiles":"O=C1N[C@@H](CCCCNC(=O)C2=CN=CC=C2)CO1","cluster_id":9587,"node_id":6414,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H17N3O3/c17-12(10-4-3-6-14-8-10)15-7-2-1-5-11-9-19-13(18)16-11/h3-4,6,8,11H,1-2,5,7,9H2,(H,15,17)(H,16,18)/t11-/m0/s1","m_plus_h":"264.1343","m_plus_na":"286.1162","origin_reference":{"doi":"10.1021/acs.jnatprod.1c00524","pmid":34623817,"authors":"Gao, Dong-Fang; Li, Yue-Zhong; Lin, Zhao-Min; Niu, Luo; Sui, Hai-Yan; Wang, De-Gao; Wang, Jing-Jing; Wu, Changsheng","title":"The Discovery and Biosynthesis of Nicotinic Myxochelins from an Archangium sp. SDU34","journal":"Journal of Natural Products","year":2021,"volume":"84","issue":"10","pages":"2744-2748"},"origin_organism":{"id":10753,"type":"Bacterium","genus":"Archangium","species":"sp. SDU34","taxon":{"id":172,"name":"Archangium","rank":"genus","taxon_db":"lpsn","external_id":"515166","ncbi_id":47,"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":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":170,"name":"Archangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":39}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.1c00524","structure_smiles":"O=C1N[C@@H](CCCCNC(=O)C2=CN=CC=C2)CO1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002324"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},"smiles":"O=C(NCCCC[C@H]1COC(=O)N1)C1=CN=CC=C1","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=DEJXNEHSTOCMNC-NSHDSACASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001322","name":"Pyridinecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001322","description":"Compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof."},"ancestors":["Aldimines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azolidines","Carbamate esters","Carbamic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Imines","Lipids and lipid-like molecules","N-acyl amines","Nicotinamides","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazolidines","Oxazolidinones","Propargyl-type 1,3-dipolar organic compounds","Pyridinecarboxamides","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives"],"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 nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.","substituents":["Nicotinamide","Oxazolidinone","N-acyl-amine","Heteroaromatic compound","Carbamic acid ester","Oxazolidine","Carbonic acid derivative","Carboxamide group","Oxacycle","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboxylic acid derivative","Aldimine","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Imine","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002253","name":"Nicotinamides","chemont_id":"CHEMONTID:0002253","description":"Heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001326","name":"Pyridinecarboxamides","chemont_id":"CHEMONTID:0001326","description":"Compounds containing a pyridine ring bearing a carboxamide."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000196","name":"Oxazolidinones","chemont_id":"CHEMONTID:0000196","description":"Compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group."},{"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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001162","name":"Carbamate esters","chemont_id":"CHEMONTID:0001162","description":"Compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). 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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/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/C0001267","name":"Aldimines","chemont_id":"CHEMONTID:0001267","description":"Organic compounds containing the aldimine functional 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/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/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":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}