| SpectraBase Spectrum ID |
9C5GjXFDz7c |
| Name |
3-Methyl-2-oxobutinoic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
3715-29-5
51828-94-5
759-05-7 |
| ChEBI ID |
16530 |
| Comments |
100 mM 3_Methyl_2_oxobutanoic_acid_soldium_salt - vendor: Sigma 198994; 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 |
C5H8O3 |
| IUPAC Name |
3-methyl-2-oxo-butanoic acid |
| InChI |
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) |
| InChIKey |
QHKABHOOEWYVLI-UHFFFAOYSA-N |
| KEGG Compound ID |
C00141 |
| KEGG Pathways |
PATH: map00280 Valine, leucine and isoleucine degradation
PATH: map00290 Valine, leucine and isoleucine biosynthesis
PATH: map00770 Pantothenate and CoA biosynthesis |
| PubChem Compound ID |
49 |
| SMILES |
CC(C)C(=O)C(=O)O |
| Source File Reference |
bmse000101 |
