| SpectraBase Spectrum ID |
30gC0XQTC9f |
| Name |
Itaconic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
50976-31-3
5363-69-9
97-65-4 |
| ChEBI ID |
30838 |
| Comments |
100 mM itaconic acid - vendor: E.H.Sargent 2690; 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-methylenesuccinic acid; 2-methylidenebutanedioic acid; 2-methylenebutanedioic acid |
| InChI |
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) |
| InChIKey |
LVHBHZANLOWSRM-UHFFFAOYSA-N |
| KEGG Compound ID |
C00490 |
| KEGG Pathways |
PATH: map00660 C5-Branched dibasic acid metabolism |
| PubChem Compound ID |
811 |
| SMILES |
C=C(CC(=O)O)C(=O)O |
| Source File Reference |
bmse000137 |
