Theaflavin 3′-gallate

CAS Registry Number®

28543-07-9

CAS Name

Theaflavin 3′-gallate

Molecular Formula

C36H28O16

Molecular Mass

716.60

Cite this Page

Theaflavin 3′-gallate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=28543-07-9 (retrieved 2024-11-26) (CAS RN: 28543-07-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1

InChIKey

InChIKey=GPLOTACQBREROW-WQLSNUALSA-N

SMILES

O(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]2[C@@H](C3=C4C(=C(O)C(O)=C3)C(=O)C(O)=CC(=C4)[C@H]5OC=6C(C[C@H]5O)=C(O)C=C(O)C6)OC=7C(C2)=C(O)C=C(O)C7

Canonical SMILES

O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(O)=C4C(=O)C(O)=CC(=CC43)C5OC=6C=C(O)C=C(O)C6CC5O)C7=CC(O)=C(O)C(O)=C7

Other Names for this Substance

  • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[8-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-1-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
  • Gallic acid, monoester with 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-5H-benzocyclohepten-5-one
  • Benzoic acid, 3,4,5-trihydroxy-, 2-[8-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-1-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, [2R-[2α(2R*,3R*),3α]]-
  • 5H-Benzocyclohepten-5-one, 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-, monogallate
  • Theaflavin 3′-gallate

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