2-Carboxyphenyl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C13H14O9
IUPAC Name (2s,3s,4s,5r,6s)-6-(2-carboxyphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 314.245 g·mol−1
Heat of Formation -1549.3 ± 16.7 kJ·mol−1
Dipole Moment 1.65 ± 1.08 D
Volume 327.21 Å 3
Surface Area 274.53 Å 2
HOMO Energy -9.49 ± 0.55 eV
LUMO Energy -0.53 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-(2-carboxyphenoxy)-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-(2-carboxyphenoxy)-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(2-carboxyphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
  • 1-salicylate glucuronide
  • beta-d-glucopyranosiduronic acid, 2-carboxyphenyl
  • phenolic sa glucuronide
  • salicyl phenolic glucuronide
  • salicylphenolic glucuronide
CAS Number(s)
  • 31046-21-6
  • 31566-22-0
  • 7695-70-7
  • 7696-34-6
  • 96750-93-5
InChIKey JSCWDKKMLIQCMR-CDHFTJPESA-N
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