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Substance Name: Epicatechin-3'-glucuronide
RN: 603133-91-1
UNII: 95809LUS8A
InChIKey: BUONZQIZWIITTB-CVPXIJHMSA-N

Molecular Formula

  • C21-H22-O12

Molecular Weight

  • 466.3928
 
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Names and Synonyms

Name of Substance

  • Epicatechin-3'-glucuronide

Synonyms

  • (-)-Epicatechin 3'-glucuronide
  • (-)-Epicatechin-3'-beta-D-glucuronide
  • (-)-Epicatechin-3'-o-glucuronide
  • (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2-hydroxy-5-((2R,3R)-3,5,7-trihydroxychroman-2-yl)phenoxy)tetrahydro-2H-pyran-2-carboxylic acid
  • (2S,3S,4S,5R,6S)-6-(2,3-Dihydroxy-5-((2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
  • beta-D-Glucopyranosiduronic acid, 5-((2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-2-hydroxyphenyl
  • Epicatechin-3'-glucuronide
  • UNII-95809LUS8A

Registry Numbers

CAS Registry Number

  • 603133-91-1

FDA UNII

  • 95809LUS8A

System Generated Number

  • 0603133911

Structure Descriptors

InChI

1S/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15+,16+,17-,18-,19+,21-/m1/s1

InChIKey

BUONZQIZWIITTB-CVPXIJHMSA-N

Smiles

c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O