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CHEBI:186295 - Salbutamol 4-O-sulfate

Default Structure
ChEBI IDCHEBI:186295
ChEBI NameSalbutamol 4-O-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H21NO6S
Net Charge0
Average Mass319.379
Monoisotopic Mass319.10896
SMILESCC(C)(C)NCC(O)c1ccc(OS(=O)(=O)O)c(CO)c1
InChIInChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)
InChIKeyFPMLHYFHLRTRMB-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Salbutamol 4-O-sulfate (CHEBI:186295) is a aryl sulfate (CHEBI:37919)
IUPAC Name 
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulate
Manual XrefsDatabases
22568547ChemSpider
HMDB0060604HMDB
Registry NumbersSources
CAS:63908-03-2ChemIDplus