BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

3-Hydroxy-3-methylglutaric Acid

Graphical representations:

3-Hydroxy-3-methylglutaric acid image

Molecular Formula: C6 H10 O5

Natural Isotopic Abundance Mass: 162.1406

Mono-Isotopic Molecular Masses:

  • C12N14: 162.0528234315
  • C13N14: 168.0729524583
  • C12N15: 162.0528234315
  • C13N15: 168.0729524583

InCHi String: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

canonical and isomeric SMILES: CC(CC(=O)O)(CC(=O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
3-hydroxy-3-methylpentanedioic acid

PUBCHEM iupac TRADITIONAL NAME
3-hydroxy-3-methyl-glutaric acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
3-hydroxy-3-methyl-pentanedioic acid

PubChem Substance (SID):   85165135   8145751   24895642
PubChem Compound (CID):   1662
KEGG: Compound ID   C03761
CAS Registry IDs:   503-49-1
PDB Chemical Component   MAH
Miscellaneous Databases and IDs:   Thomson Pharma 00056584   ChemIDplus 000503491   ChEBI CHEBI:16831   EINECS 207-971-1   Sigma-Aldrich H4392_SIGMA   Beilstein Handbook Reference 4-03-00-01166   ChemDB 3964895

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.