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CHEBI:9216 - spectinomycin dihydrochloride

ChEBI IDCHEBI:9216
ChEBI Namespectinomycin dihydrochloride
Stars
DefinitionA hydrochloride obtained by combining spectinomycin with two molar equivalents of hydrochloric acid. An antibiotic that is active against gram-negative bacteria and used (as its pentahydrate) to treat gonorrhea.
Last Modified12 February 2014
DownloadsMolfile
FormulaC14H24N2O7.2HCl
Net Charge0
Average Mass405.275
Monoisotopic Mass404.11171
SMILESCl.Cl.[H][C@]12O[C@@H]3[C@@H](O)[C@H](NC)[C@H](O)[C@H](NC)[C@H]3O[C@@]1(O)C(=O)C[C@@H](C)O2
InChIInChI=1S/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1
InChIKeyFOGDPGQSHLLYIK-XYQGXRRISA-N
Wikipedia
Roles Classification
Biological Roles:
antibacterial drug  A drug used to treat or prevent bacterial infections.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
Application:
antibacterial drug  A drug used to treat or prevent bacterial infections.
ChEBI Ontology
Outgoing Relation(s)
spectinomycin dihydrochloride (CHEBI:9216) has part spectinomycin(2+) (CHEBI:77315)
spectinomycin dihydrochloride (CHEBI:9216) has role antibacterial drug (CHEBI:36047)
spectinomycin dihydrochloride (CHEBI:9216) has role antimicrobial agent (CHEBI:33281)
spectinomycin dihydrochloride (CHEBI:9216) is a hydrochloride (CHEBI:36807)
IUPAC Names 
(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-N,N',2-trimethyl-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxine-6,8-diaminium dichloride
(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride
Synonyms  Source
Spectinomycin dihydrochlorideKEGG COMPOUND
Spectinomycin hydrochloride anhydrousChemIDplus
Spectinomycin hydrochlorideChemIDplus
Spectinomycin HClChemIDplus
Manual XrefsDatabases
C11619KEGG COMPOUND
DB00919DrugBank
US4203903Patent
SpectinomycinWikipedia
Registry NumbersSources
Reaxys:10503301Reaxys
CAS:21736-83-4KEGG COMPOUND
CAS:21736-83-4ChemIDplus
Citations