(+)-Epicatechin-3-O-Gallate

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Properties Simple | Detailed

Formula C22H18O10
IUPAC Name [(2s,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
Molecular Mass 442.372 g·mol−1
Heat of Formation -1517.5 ± 16.7 kJ·mol−1
Dipole Moment 4.08 ± 1.08 D
Volume 471.59 Å 3
Surface Area 396.47 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy -0.93 ± eV
Point Group Symmetry C1
Synonyms
  • 3,4,5-trihydroxybenzoic acid [(2s,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl] ester
  • 3,4,5-trihydroxybenzoic acid [(2s,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester
  • [(2s,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
  • [(2s,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl] 3,4,5-trihydroxybenzoate
  • benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2h-1-benzopyran-3-yl ester, cis-
  • epicatechin gallate
  • epicatechin-3-gallate
  • epicatechin-3-galloyl ester
CAS Number(s)
  • 863-03-6
InChIKey LSHVYAFMTMFKBA-FPOVZHCZSA-N
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