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Substance Name: Theaflavin monogallate B
RN: 28543-07-9
InChIKey: GPLOTACQBREROW-WQLSNUALSA-N

Molecular Formula

  • C36-H28-O16

Molecular Weight

  • 716.6012
 
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Names and Synonyms

Results Name

  • Theaflavin monogallate B

Synonym

  • Theaflavin monogallate B

Systematic Name

  • 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-(2alpha(2R*,3R*),3alpha))-

Registry Numbers

CAS Registry Number

  • 28543-07-9

System Generated Number

  • 0028543079

Structure Descriptors

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

GPLOTACQBREROW-WQLSNUALSA-N

Smiles

c1c(cc(c(=O)c2c1c(cc(c2O)O)[C@@H]3[C@@H](Cc4c(cc(cc4O3)O)O)OC(=O)c5cc(c(c(c5)O)O)O)O)[C@@H]6[C@@H](Cc7c(cc(cc7O6)O)O)O