{"id":24722,"npaid":"NPA024722","original_name":"Tobramycin","mol_formula":"C18H37N5O9","mol_weight":"467.5200","exact_mass":"467.2591","inchikey":"NLVFBUXFDBBNBW-PBSUHMDJSA-N","smiles":"C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1","m_plus_h":"468.2664","m_plus_na":"490.2483","origin_reference":{"doi":"10.5281/zenodo.3542048","pmid":5522239,"authors":"Koch KF; Rhoades JA","title":"Structure of nebramycin factor 6, a new aminoglycosidic antibiotic.","journal":"Antimicrobial Agents and Chemotherapy","year":1970,"volume":"10","issue":null,"pages":"309-313"},"origin_organism":{"id":1570,"type":"Bacterium","genus":"Streptomyces","species":"tenebrarius","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":"10.5281/zenodo.3542048","structure_smiles":"C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000719"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001995%Suspect related to Tobramycin (predicted molecular formula: C24H37N3O8) with delta m/z 27.995 (putative explanation: Formylation|Ser->Asp substitution|Thr->Glu substitution; atomic difference: 1C,1O|1C,1O|1C,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012162199%Suspect related to Tobramycin (predicted molecular formula SIRIUS: C26H41N3O8 / BUDDY: C21H41N5O10) with delta m/z 56.026 (putative explanation: unspecified|Acrolein addition +56|Propionate labeling reagent light form (N-term & K)|unspecified; atomic difference: 1C,2H,3N|3C,4H,1O|3C,4H,1O|3C,4H,1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003142414%Tobramycin [2M+H]%3!CCMSLIB00004702875%TOBRAMYCIN%3!CCMSLIB00004702876%TOBRAMYCIN%3!CCMSLIB00004702877%TOBRAMYCIN%3!CCMSLIB00004702878%TOBRAMYCIN%3!CCMSLIB00004702879%TOBRAMYCIN%3!CCMSLIB00004702880%TOBRAMYCIN%3!CCMSLIB00004702881%TOBRAMYCIN%3!CCMSLIB00004702882%TOBRAMYCIN%3!CCMSLIB00004702883%TOBRAMYCIN%3!CCMSLIB00004702884%TOBRAMYCIN%3!CCMSLIB00004702885%TOBRAMYCIN%3!CCMSLIB00004702886%TOBRAMYCIN%3!CCMSLIB00004702887%TOBRAMYCIN%3!CCMSLIB00004702888%TOBRAMYCIN%3!CCMSLIB00004702889%TOBRAMYCIN%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001996%Suspect related to Tobramycin (predicted molecular formula: C26H41N3O8) with delta m/z 56.026 (putative explanation: unspecified|Acrolein addition +56|Propionate labeling reagent light form (N-term & K)|unspecified; 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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:28864","annotations":["amino cyclitol glycoside"]}],"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)","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)","polyol (CHEBI:26191)","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"]}}