1-O-(2-Hydroxybenzoyl)-β-D-Glucopyranuronic Acid

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Properties Simple | Detailed

Formula C13H14O9
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxybenzoyl)oxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 314.245 g·mol−1
Heat of Formation -1499.3 ± 16.7 kJ·mol−1
Dipole Moment 1.72 ± 1.08 D
Volume 330.98 Å 3
Surface Area 301.62 Å 2
HOMO Energy -9.57 ± 0.55 eV
LUMO Energy -0.63 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxybenzoyl)oxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxybenzoyl)oxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenyl)carbonyloxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-hydroxyphenyl)-oxomethoxy]-2-tetrahydropyrancarboxylic acid
  • acyl sa glucuronide
  • beta-d-glucopyranuronic acid, 1-(2-hydroxybenzoate)
  • salicyl acyl glucuronide
  • salicylacyl glucuronide
CAS Number(s)
  • 29315-53-5
InChIKey IXVVXKRKCLJCKA-UNLLLRGISA-N
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