| SpectraBase Spectrum ID |
CrcjR0rnLJ2 |
| Name |
Acetoacetic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
161879-89-6
3483-11-2
541-50-4
623-58-5 |
| ChEBI ID |
15344 |
| Comments |
100 mM Acetoacetic Acid Lithium salt - vendor: Sigma A-8509; 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 |
C4H6O3 |
| IUPAC Name |
3-oxobutanoic acid |
| InChI |
InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) |
| InChIKey |
WDJHALXBUFZDSR-UHFFFAOYSA-N |
| KEGG Compound ID |
C00164 |
| KEGG Pathways |
PATH: map00072 Synthesis and degradation of ketone bodies
PATH: map00280 Valine, leucine and isoleucine degradation
PATH: map00350 Tyrosine metabolism
PATH: map00640 Propanoate metabolism
PATH: map00643 Styrene degradation
PATH: map00650 Butanoate metabolism
PATH: map02020 Two-component system - General |
| PubChem Compound ID |
96 |
| SMILES |
CC(=O)CC(=O)O |
| Source File Reference |
bmst000205 |
