4-(2-Aminoethyl)Phenyl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C14H19NO7
IUPAC Name (2s,3s,4s,5r,6s)-6-[4-(2-aminoethyl)phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 313.303 g·mol−1
Heat of Formation -1172.1 ± 16.7 kJ·mol−1
Dipole Moment 1.76 ± 1.08 D
Volume 355.43 Å 3
Surface Area 319.46 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy 0.09 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[4-(2-aminoethyl)phenoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-(2-aminoethyl)phenoxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-(2-aminoethyl)phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-(2-aminoethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • 4-(2-aminoethyl)phenyl-beta-d-glucopyranosiduronic acid
  • tyramine glucuronide
CAS Number(s)
  • 27972-85-6
InChIKey AQKVISOBVPVACA-BYNIDDHOSA-N
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