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

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Properties Simple | Detailed

Formula C14H19NO8
IUPAC Name (2s,3s,4s,5r,6s)-6-[4-(2-aminoethyl)-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 329.303 g·mol−1
Heat of Formation -1369.0 ± 16.7 kJ·mol−1
Dipole Moment 2.75 ± 1.08 D
Volume 362.63 Å 3
Surface Area 322.81 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.07 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[4-(2-aminoethyl)-2-hydroxy-phenoxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-(2-aminoethyl)-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • beta-d-glucopyranosiduronic acid, 4-(2-aminoethyl)-2-hydroxyphenyl
  • dopamine glucuronide
CAS Number(s)
  • 38632-24-5
InChIKey CQASRCDNLNMIJY-BYNIDDHOSA-N
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