4-Hydroxyphenyl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C12H14O8
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-carboxylic acid
Molecular Mass 286.235 g·mol−1
Heat of Formation -1327.1 ± 16.7 kJ·mol−1
Dipole Moment 3.71 ± 1.08 D
Volume 306.71 Å 3
Surface Area 276.81 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -0.05 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-carboxylic acid
  • beta-d-glucopyranosiduronic acid, 4-hydroxyphenyl
  • quinol glucuronide
CAS Number(s)
  • 35119-91-6
InChIKey KCWGTTYNHQOGSJ-GOVZDWNOSA-N
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