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Details

Stereochemistry ACHIRAL
Molecular Formula C13H18O9S
Molecular Weight 350.342
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-Hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)benzenebutanoic acid

SMILES

COC1=C(O)C(CCCC(O)=O)=C(C)C(OS(O)(=O)=O)=C1OC

InChI

InChIKey=RAFOUZXLFLDEAM-UHFFFAOYSA-N
InChI=1S/C13H18O9S/c1-7-8(5-4-6-9(14)15)10(16)12(20-2)13(21-3)11(7)22-23(17,18)19/h16H,4-6H2,1-3H3,(H,14,15)(H,17,18,19)

HIDE SMILES / InChI

Approval Year

Unknown
149124
Name Type Language
2-Hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)benzenebutanoic acid
Systematic Name English
2H-QS-4 Sulfate
Preferred Name English
4-(2-Hydroxy-3,4-dimethoxy-6-methyl-5-sulfooxyphenyl)butanoic acid
Systematic Name English
Benzenebutanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-
Systematic Name English
Code System Code Type Description
FDA UNII
Q6A8C63DZB
Created by admin on Wed Apr 02 20:56:29 GMT 2025 , Edited by admin on Wed Apr 02 20:56:29 GMT 2025
PRIMARY
PUBCHEM
13579937
Created by admin on Wed Apr 02 20:56:29 GMT 2025 , Edited by admin on Wed Apr 02 20:56:29 GMT 2025
PRIMARY
CAS
121715-57-9
Created by admin on Wed Apr 02 20:56:29 GMT 2025 , Edited by admin on Wed Apr 02 20:56:29 GMT 2025
PRIMARY
NIH
NCATS
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