1-O-(3-Methylbutanoyl)-β-D-Glucopyranuronic Acid

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Properties Simple | Detailed

Formula C11H18O8
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)tetrahydropyran-2-carboxylic acid
Molecular Mass 278.256 g·mol−1
Heat of Formation -1541.2 ± 16.7 kJ·mol−1
Dipole Moment 2.23 ± 1.08 D
Volume 315.56 Å 3
Surface Area 271.31 Å 2
HOMO Energy -10.69 ± 0.55 eV
LUMO Energy 0.04 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-methyl-1-oxobutoxy)-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-isovaleryloxy-tetrahydropyran-2-carboxylic acid
  • beta-d-glucopyranuronic acid, 1-(3-methylbutanoate)
  • isovaleryl-beta-d-glucuronide
  • isovalerylglucuronide
CAS Number(s)
  • 88070-93-3
InChIKey VOJAALAAOYUSCT-ZCLKDUABSA-N
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Elements H C O