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Salbutamol 4-O-sulfate

PropertiesImage
MNX_IDMNXM160964 Image of MNXM160964
referencechebi:186295
formulaC13H21NO6S
global charge0
mol weight319.379
InChIKeyFPMLHYFHLRTRMB-UHFFFAOYSA-N
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)
SMILESCC(C)(C)NCC(O)C1=CC(CO)=C(OS(=O)(=O)O)C=C1
MNX internals
InChI (mnx)InChI=1/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)/t11? Image of MNXM160964
SMILES (mnx)[CH3:1][C:13]([CH3:2])([CH3:3])[NH:14][CH2:7][CH:11]([C:9]1=[CH:6][C:10]([CH2:8][OH:15])=[C:12]([O:20][S:21]([OH:17])(=[O:18])=[O:19])[CH:5]=[CH:4]1)[OH:16]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:186295
chebi:186295
FPMLHYFHLRTRMB-UHFFFAOYSA-N 		Salbutamol 4-O-sulfate
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulate
hmdb:HMDB0060604
FPMLHYFHLRTRMB-UHFFFAOYSA-N 		Salbutamol 4-O-sulfate
Salbutamol 4-O-sulfuric acid
Salbutamol 4-O-sulphate
Salbutamol 4-O-sulphuric acid
{4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl}oxidanesulfonic acid

hmdb:HMDB60604 		secondary/obsolete/fantasy identifier