CHEBI:186295 - Salbutamol 4-O-sulfate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Salbutamol 4-O-sulfate
ChEBI ID CHEBI:186295
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C13H21NO6S
Net Charge 0
Average Mass 319.370
Monoisotopic Mass 319.10896
InChI InChI=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)
InChIKey FPMLHYFHLRTRMB-UHFFFAOYSA-N
SMILES S(OC1=C(C=C(C(O)CNC(C)(C)C)C=C1)CO)(O)(=O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
22568547 ChemSpider
HMDB0060604 HMDB
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Registry Number Type Source
63908-03-2 CAS Registry Number ChemIDplus