| SpectraBase Spectrum ID |
7H2xJAoGlvI |
| Name |
Pantothenate |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
79-83-4
3563-85-7 |
| ChEBI ID |
7916 |
| Comments |
Saturated 1 Pantothenate - Sigma P2254; 100 % D2O 50 mM sodium phosphate 500 uM sodium azide 500 uM DSS - pH 7.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley. |
| Formula |
C9 H17 N O5 |
| IUPAC Name |
3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid; 3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-1-oxo-butyl]amino]propanoic acid |
| InChI |
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 |
| InChIKey |
GHOKWGTUZJEAQD-ZETCQYMHSA-N |
| KEGG Compound ID |
C00864 |
| KEGG Pathways |
PATH: map00410 beta-Alanine metabolism
PATH: map00770 Pantothenate and CoA biosynthesis |
| PubChem Compound ID |
6613 |
| SMILES |
CC(C)(CO)C(C(=O)NCCC(=O)O)O |
| Source File Reference |
bmse000287 |
