1-O-Benzoyl-β-D-Glucopyranuronic Acid

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Properties Simple | Detailed

Formula C13H14O8
IUPAC Name (2s,3s,4s,5r,6s)-6-benzoyloxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 298.245 g·mol−1
Heat of Formation -1320.7 ± 16.7 kJ·mol−1
Dipole Moment 1.56 ± 1.08 D
Volume 320.06 Å 3
Surface Area 292.62 Å 2
HOMO Energy -10.20 ± 0.55 eV
LUMO Energy 2.33 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(oxo-phenylmethoxy)-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-phenylcarbonyloxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(benzoyloxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(benzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
  • benzoyl glucuronide
  • beta-d-glucopyranuronic acid, 1-benzoate
CAS Number(s)
  • 26082-90-6
  • 29964-74-7
  • 30138-84-2
  • 30259-70-2
  • 19132-90-2
  • 19237-53-7
InChIKey NLOPFVNXNMEEDI-UNLLLRGISA-N
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