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Substance Name: Theaflavin digallate
RN: 33377-72-9
InChIKey: TUJOKWPTOVJHLY-JBJHRQGLSA-N

Note

  • Prophylactic agent against pertussis infection.

Molecular Formula

  • C43-H32-O20

Molecular Weight

  • 868.7058
 
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Names and Synonyms

Name of Substance

  • Theaflavin digallate

Synonyms

  • 1,8-Bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one digallate
  • Teaflavin digallate
  • Theaflavin digallate

Systematic Name

  • Benzoic acid, 3,4,5-trimethoxy-, diester with 1,8-bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one

Registry Numbers

CAS Registry Number

  • 33377-72-9

System Generated Number

  • 0033377729

Structure Descriptors

InChI

1S/C43H32O20/c44-17-7-23(45)21-12-30(52)39(61-33(21)8-17)14-1-19-20(11-32(54)41(35(19)38(57)29(51)2-14)63-43(59)16-5-27(49)37(56)28(50)6-16)40-31(53)13-22-24(46)9-18(10-34(22)62-40)60-42(58)15-3-25(47)36(55)26(48)4-15/h1-11,30-31,39-40,44-50,52-56H,12-13H2,(H,51,57)/t30-,31-,39?,40-/m1/s1

InChIKey

TUJOKWPTOVJHLY-JBJHRQGLSA-N

Smiles

c1c(cc(c(=O)c2c1c(cc(c2OC(=O)c3cc(c(c(c3)O)O)O)O)[C@@H]4[C@@H](Cc5c(cc(cc5O4)OC(=O)c6cc(c(c(c6)O)O)O)O)O)O)C7[C@@H](Cc8c(cc(cc8O7)O)O)O