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CHEBI:9217 - spectinomycin hydrochloride hydrate

ChEBI IDCHEBI:9217
ChEBI Namespectinomycin hydrochloride hydrate
Stars
DefinitionA hydrate that is the pentahydrate form of spectinomycin hydrochloride. An antibiotic that is active against gram-negative bacteria and used to treat gonorrhea.
Last Modified12 February 2014
DownloadsMolfile
FormulaC14H24N2O7.5H2O.2HCl
Net Charge0
Average Mass495.350
Monoisotopic Mass494.16453
SMILESCl.Cl.O.O.O.O.O.[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.5H2O/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;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1
InChIKeyDCHJOVNPPSBWHK-UXXUFHFZSA-N
Wikipedia
Roles Classification
Biological Roles:
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
antibacterial drug  A drug used to treat or prevent bacterial infections.
Application:
antibacterial drug  A drug used to treat or prevent bacterial infections.
ChEBI Ontology
Outgoing Relation(s)
spectinomycin hydrochloride hydrate (CHEBI:9217) has part spectinomycin(2+) (CHEBI:77315)
spectinomycin hydrochloride hydrate (CHEBI:9217) has role antibacterial drug (CHEBI:36047)
spectinomycin hydrochloride hydrate (CHEBI:9217) has role antimicrobial agent (CHEBI:33281)
spectinomycin hydrochloride hydrate (CHEBI:9217) is a hydrate (CHEBI:35505)
spectinomycin hydrochloride hydrate (CHEBI:9217) is a hydrochloride (CHEBI:36807)
IUPAC Names 
(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 pentahydrate
(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—water (1/5)
(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—water (1/5)
Synonyms  Source
Spectinomycin hydrochlorideKEGG DRUG
Spectinomycin dihydrochloride pentahydrateChemIDplus
U 18,400AEChemIDplus
U-18,409AEChemIDplus
Brand Name  Source
TrobicinKEGG DRUG
Manual XrefsDatabases
D00869KEGG DRUG
SpectinomycinWikipedia
CN101829082Patent
Registry NumbersSources
CAS:22189-32-8ChemIDplus
Citations