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beta-Hydroxy-beta-methylglutaric acid
SpectraBase Compound ID 8VUh2tSfuJu
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
Mol Weight 162.14 g/mol
Molecular Formula C6H10O5
Exact Mass 162.052823 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 3AE4jhNCmsu
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