| SpectraBase Spectrum ID |
7Knj2PHcVhe |
| Name |
3-Hydroxy-3-methylglutaric acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
503-49-1 |
| ChEBI ID |
16831 |
| Comments |
100 mM 3-Hydroxy-3-methylglutaric acid - Sigma-Aldrich
Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference DSS; pH 7.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C6 H10 O5 |
| IUPAC Name |
3-hydroxy-3-methylpentanedioic acid; 3-hydroxy-3-methyl-glutaric acid; 3-hydroxy-3-methyl-pentanedioic acid |
| InChI |
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) |
| InChIKey |
NPOAOTPXWNWTSH-UHFFFAOYSA-N |
| KEGG Compound ID |
C03761 |
| PubChem Compound ID |
1662 |
| SMILES |
CC(CC(=O)O)(CC(=O)O)O |
| Source File Reference |
bmse000335 |
