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Theaflavin-3-gallate

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Theaflavin-3-gallate
File:Theaflavin-3-gallate.png
Names
IUPAC name benzoannulen-1-yl]chroman-3-yl] 3,4,5-trihydroxybenzoate
Other names Theaflavin-3'-monogallate
TFMG
TF-2
Identifiers
CAS Number
3D model (JSmol)
ChemSpider
PubChem CID
CompTox Dashboard (EPA)
InChI
  • InChI=1S/C36H28O16/c37-15-6-20(39)17-10-25(44)34(50-26(17)8-15)13-1-12-2-19(30(45)33(48)29(12)32(47)24(43)3-13)35-28(11-18-21(40)7-16(38)9-27(18)51-35)52-36(49)14-4-22(41)31(46)23(42)5-14/h1-9,25,28,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t25-,28-,34-,35-/m1/s1Key: AATSUYYYTHJRJO-RZYARBFNSA-N
  • InChI=1/C36H28O16/c37-15-6-20(39)17-10-25(44)34(50-26(17)8-15)13-1-12-2-19(30(45)33(48)29(12)32(47)24(43)3-13)35-28(11-18-21(40)7-16(38)9-27(18)51-35)52-36(49)14-4-22(41)31(46)23(42)5-14/h1-9,25,28,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t25-,28-,34-,35-/m1/s1Key: AATSUYYYTHJRJO-RZYARBFNBG
SMILES
  • Oc1cc(cc(O)c1O)C(=O)O2Cc7c(O)cc(O)cc7O2c4cc3\C=C(/C=C(/O)C(=O)c3c(O)c4O)5Oc6cc(O)cc(O)c6C5O
Properties
Chemical formula C36H28O16
Molar mass 716.59 g/mol
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). checkY verify (what is  ?) Infobox references
Chemical compound

Theaflavin-3-gallate is a theaflavin derivative. It can be found in black tea.

References

  1. Theaflavins from Black Tea, Especially Theaflavin-3-gallate, Reduce the Incorporation of Cholesterol into Mixed Micelles. Mario A. Vermeer, Theo P. J. Mulder and Henri O. F. Molhuizen, J. Agric. Food Chem., 2008, 56 (24), pp 12031–12036
Thearubigins and their glycosides
Theaflavins
Oxidated theaflavins

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