1H-Indol-3-Yl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C14H15NO7
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-indol-1-ium-3-yloxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 309.271 g·mol−1
Heat of Formation -1031.1 ± 16.7 kJ·mol−1
Dipole Moment 4.32 ± 1.08 D
Volume 334.98 Å 3
Surface Area 300.63 Å 2
HOMO Energy -8.33 ± 0.55 eV
LUMO Energy -0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(1h-indol-3-yloxy)-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(1h-indol-3-yloxy)oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(1h-indol-3-yloxy)tetrahydropyran-2-carboxylic acid
  • beta-d-glucopyranosiduronic acid, 1h-indol-3-yl
  • indoxyl glucuronide
  • indoxyl-beta-d-glucuronide
CAS Number(s)
  • 149231-45-8
InChIKey KUYNOZVWCFXSNE-BYNIDDHOSA-N
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