| SpectraBase Spectrum ID |
37iCjmjIfAu |
| Name |
Acetic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
64-19-7
77671-22-8 |
| ChEBI ID |
30089 |
| Comments |
100 mM Acetic Acid - vendor: Sigma 023K0075; 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 |
C2H4O2 |
| IUPAC Name |
acetic acid ; ethanoic acid |
| InChI |
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) |
| InChIKey |
QTBSBXVTEAMEQO-UHFFFAOYSA-N |
| KEGG Compound ID |
C00033 |
| KEGG Pathways |
PATH: map00010 Glycolysis / Gluconeogenesis
PATH: map00020 Citrate cycle (TCA cycle)
PATH: map00430 Taurine and hypotaurine metabolism
PATH: map00440 Aminophosphonate metabolism
PATH: map00450 Selenoamino acid metabolism
PATH: map00534 Heparan sulfate biosynthesis
PATH: map00620 Pyruvate metabolism
PATH: map00622 Toluene and xylene degradation
PATH: map00660 C5-Branched dibasic acid metabolism
PATH: map00720 Reductive carboxylate cycle (CO2 fixation)
PATH: map00920 Sulfur metabolism |
| PubChem Compound ID |
176 |
| SMILES |
CC(=O)O |
| Source File Reference |
bmse000191 |
