1-O-Octanoyl-β-D-Glucopyranuronic Acid

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Properties Simple | Detailed

Formula C14H24O8
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-octanoyloxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 320.336 g·mol−1
Heat of Formation -1592.1 ± 16.7 kJ·mol−1
Dipole Moment 1.33 ± 1.08 D
Volume 382.65 Å 3
Surface Area 357.02 Å 2
HOMO Energy -10.67 ± 0.55 eV
LUMO Energy -0.11 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(1-oxooctoxy)-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-octanoyloxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-octanoyloxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-octanoyloxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-caprylyloxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • octanoyl-beta-d-glucuronide
  • octanoylglucuronide
CAS Number(s)
  • 99910-55-1
InChIKey ASFORWUCPCKFPY-BYNIDDHOSA-N
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