| SpectraBase Spectrum ID |
1JsVMAS1gSs |
| Name |
Ala-Ala |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
1948-31-8 |
| Comments |
100 mM Ala-Ala - Sigma-Aldrich; Solvent D2O; Buffer sodium phosphate; Cytocide sodium azide; Reference DSS; pH 7.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C6 H12 N2 O3 |
| IUPAC Name |
(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid; (2S)-2-(alanylamino)propionic acid; (2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]propanoic acid |
| InChI |
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1 |
| InChIKey |
DEFJQIDDEAULHB-IMJSIDKUSA-N |
| PubChem Compound ID |
5484352 |
| SMILES |
CC(C(=O)NC(C)C(=O)O)N |
| Source File Reference |
bmse000403 |
