Valproic Acid β-D-Glucuronide

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Properties Simple | Detailed

Formula C14H24O8
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)tetrahydropyran-2-carboxylic acid
Molecular Mass 320.336 g·mol−1
Heat of Formation -1607.0 ± 16.7 kJ·mol−1
Dipole Moment 1.85 ± 1.08 D
Volume 383.13 Å 3
Surface Area 330.43 Å 2
HOMO Energy -10.62 ± 0.55 eV
LUMO Energy 0.08 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(1-oxo-2-propylpentoxy)-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)tetrahydropyran-2-carboxylic acid
  • beta-d-glucopyranuronic acid, 1-(2-propylpentanoate)
  • valproic acid glucuronide
  • vpag
CAS Number(s)
  • 60113-83-9
InChIKey XXKSYIHWRBBHIC-JVWRJRKNSA-N
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