| SpectraBase Spectrum ID |
3Yc4sMOCagB |
| Name |
Citraconic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
498-23-7 |
| ChEBI ID |
30719 |
| Comments |
100 mM citraconic acid - vendor: ?; 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 |
C5H6O4 |
| IUPAC Name |
2-methylbut-2-enedioic acid |
| InChI |
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- |
| InChIKey |
HNEGQIOMVPPMNR-IHWYPQMZSA-N |
| KEGG Compound ID |
C02226 |
| KEGG Pathways |
PATH: map00290 Valine, leucine and isoleucine biosynthesis
PATH: map00660 C5-Branched dibasic acid metabolism |
| PubChem Compound ID |
874 |
| SMILES |
CC(=CC(=O)O)C(=O)O |
| Source File Reference |
bmse000199 |
