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

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Properties Simple | Detailed

Formula C14H16O8
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-methylbenzoyl)oxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 312.272 g·mol−1
Heat of Formation -1364.3 ± 16.7 kJ·mol−1
Dipole Moment 2.70 ± 1.08 D
Volume 343.1 Å 3
Surface Area 299.43 Å 2
HOMO Energy -9.73 ± 0.55 eV
LUMO Energy -0.67 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-methylbenzoyl)oxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-methylbenzoyl)oxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-methylphenyl)carbonyloxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-methylphenyl)-oxomethoxy]-2-tetrahydropyrancarboxylic acid
  • 2-methylbenzoic acid glucuronide
  • 2-toluic acid glucuronide
  • beta-d-glucopyranuronic acid, 1-(2-methylbenzoate)
  • o-toluic acid glucuronide
CAS Number(s)
  • 74389-92-7
InChIKey WZYNSYXZYYCDLC-JVWRJRKNSA-N
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Elements H C O