3-(Carboxymethyl)-1-(β-D-Glucopyranosyl)-1H-Indole

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Properties Simple | Detailed

Formula C16H19NO7
IUPAC Name 2-[1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]indol-3-yl]acetic acid
Molecular Mass 337.325 g·mol−1
Heat of Formation -1146.4 ± 16.7 kJ·mol−1
Dipole Moment 3.09 ± 1.08 D
Volume 381.74 Å 3
Surface Area 326.59 Å 2
HOMO Energy -8.51 ± 0.55 eV
LUMO Energy 2.92 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-3-indolyl]acetic acid
  • 2-[1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetic acid
  • 2-[1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]ethanoic acid
  • 2-[1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]indol-3-yl]acetic acid
  • 2-[1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]indol-3-yl]acetic acid
InChIKey MVSQEPAOMLRIRW-YMILTQATSA-N
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