| SpectraBase Spectrum ID |
44S6j2MNvqe |
| Name |
3-Methyl-2-oxopentanoic acid |
| Source of Sample |
Aldrich 24,646-8 Solvent: 100 % D2O, Buffer: 50 mM sodium phosphate, Cytocide: 500 µM sodium azide, Reference: 500 µM DSSpH 7.4, temperature 298K Data Source: Madison Metabolomics Consortium |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
3715-31-9; 1460-34-0 |
| ChEBI ID |
28654 |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C6 H10 O3 |
| IUPAC Name |
3-methyl-2-oxopentanoic acid; 2-keto-3-methyl-valeric acid; 3-methyl-2-oxo-pentanoic acid |
| InChI |
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) |
| InChIKey |
JVQYSWDUAOAHFM-UHFFFAOYSA-N |
| KEGG Compound ID |
C03465 |
| PubChem Compound ID |
47 |
| SMILES |
CCC(C)C(=O)C(=O)O |
| Source File Reference |
bmse000319 |
