{"id":28586,"npaid":"NPA028586","original_name":"Kanamycin A","mol_formula":"C18H36N4O11","mol_weight":"484.5030","exact_mass":"484.2381","inchikey":"SBUJHOSQTJFQJX-NOAMYHISSA-N","smiles":"NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1","m_plus_h":"485.2454","m_plus_na":"507.2273","origin_reference":{"doi":"10.1021/ja01548a077","pmid":null,"authors":"M. J. Cron, O. B. Fardig, D. L. Johnson, D. F. Whitehead, I. R. Hooper, R. U. Lemieux","title":"KANAMYCIN. IV. THE STRUCTURE OF KANAMYCIN","journal":"Journal of the American Chemical Society","year":1958,"volume":"80","issue":"15","pages":"4115"},"origin_organism":{"id":9938,"type":"Bacterium","genus":"Streptomyces","species":"kanamycetius","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja01548a077","structure_smiles":"NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000075307%Kanamycin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000075308%Kanamycin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009950058%Suspect related to Kanamycin A (predicted molecular formula: unknown) with delta m/z -15.026 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009950059%Suspect related to Kanamycin A (predicted molecular formula: C19H38N4O13) with delta m/z 46.005 (putative explanation: formic acid adduct; atomic difference: 1C,2H,2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219034%Massbank:KO003257 Kanamycin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219036%Massbank:KO003258 Kanamycin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219038%Massbank:KO003259 Kanamycin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219040%Massbank:KO003260 Kanamycin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219042%Massbank:KO003261 Kanamycin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219044%Massbank:KO003262 Kanamycin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219046%Massbank:KO003263 Kanamycin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219048%Massbank:KO003264 Kanamycin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219050%Massbank:KO003265 Kanamycin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000219052%Massbank:KO003266 Kanamycin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000221225%Massbank:KO009014 Kanamycin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005772086%Massbank: Kanamycin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005772087%Massbank: Kanamycin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005772093%Massbank: Kanamycin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000567313%MoNA:2463531 Kanamycin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000567466%MoNA:2463728 Kanamycin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012110261%Suspect related to Kanamycin A (predicted molecular formula SIRIUS: unknown / BUDDY: C21H31N3O9) with delta m/z -15.026 (putative explanation: unspecified; atomic difference: unspecified) [M-C6H11NO4+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012110262%Suspect related to Kanamycin A (predicted molecular formula SIRIUS: C19H38N4O13 / BUDDY: C28H38N2O6S) with delta m/z 46.005 (putative explanation: formic acid adduct; atomic difference: 1C,2H,2O) [M-H]-%4"}],"classyfire":{"class":{"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."},"smiles":"[H][C@@]1(N)C[C@]([H])(N)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(N)[C@@]1([H])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=SBUJHOSQTJFQJX-NOAMYHISSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["1,2-aminoalcohols","2-deoxystreptamine aminoglycosides","4,6-disubstituted 2-deoxystreptamines","Acetals","Alcohols and polyols","Alkanolamines","Amines","Aminocyclitol glycosides","Aminocyclitols and derivatives","Aminoglycosides","Aminosaccharides","Carbohydrates and carbohydrate conjugates","Chemical entities","Cyclic alcohols and derivatives","Cyclitols and derivatives","Cyclohexanols","Cyclohexylamines","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Monoalkylamines","Monosaccharides","O-glycosyl compounds","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Polyols","Primary alcohols","Primary amines","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as 4,6-disubstituted 2-deoxystreptamines. 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Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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)."},{"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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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:17630","annotations":["kanamycins"]}],"predicted_chebi_terms":["glycoside (CHEBI:24400)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","primary aliphatic amine (CHEBI:17062)","cyclohexanols (CHEBI:23480)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","amino alcohol (CHEBI:22478)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","2-deoxystreptamine derivative (CHEBI:61800)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","secondary alcohol (CHEBI:35681)","organic heterocyclic compound (CHEBI:24532)","amine (CHEBI:32952)","ether (CHEBI:25698)","primary amine (CHEBI:32877)","amino sugar (CHEBI:28963)","aminoglycoside (CHEBI:47779)","amino cyclitol (CHEBI:61689)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Amino cyclitols","Aminoglycosides"],"pathway_results":["Carbohydrates"],"superclass_results":["Polyols","Aminosugars and aminoglycosides"]}}