| SpectraBase Spectrum ID |
A53OTYvCFfo |
| Name |
Isethionic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
107-36-8
1561-99-5
1562-00-1
51694-03-2
57267-78-4 |
| Comments |
100 mM Isethionic acid, potassium salt - vendor: Acros 412630050; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz
(Data collected by Madison Metabolomics Consortium) |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C2H6O4S |
| IUPAC Name |
2-hydroxyethanesulfonic acid |
| InChI |
InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) |
| InChIKey |
SUMDYPCJJOFFON-UHFFFAOYSA-N |
| KEGG Compound ID |
C05123 |
| KEGG Pathways |
PATH: map00430 Taurine and hypotaurine metabolism |
| PubChem Compound ID |
7866 |
| SMILES |
C(CS(=O)(=O)O)O |
| Source File Reference |
bmse000242 |
