Theaflavin 3

CAS Registry Number®

30462-35-2

CAS Name

Theaflavin 3

Molecular Formula

C43H32O20

Molecular Mass

868.70

Cite this Page

Theaflavin 3.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=30462-35-2 (retrieved 2024-11-22) (CAS RN: 30462-35-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34-,40-,41-/m1/s1

InChIKey

InChIKey=ZEASWHWETFMWCV-ISBUVJFSSA-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]5[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)CC=7C(O5)=CC(O)=CC7O)OC=8C(C2)=C(O)C=C(O)C8

Canonical SMILES

O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5OC(=O)C7=CC(O)=C(O)C(O)=C7)C8=CC(O)=C(O)C(O)=C8

Other Names for this Substance

  • Benzoic acid, 3,4,5-trihydroxy-, 1,1′-[(3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-1,8-diyl)bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl]] ester
  • Benzoic acid, 3,4,5-trihydroxy-, (3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-1,8-diyl)bis(3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl) ester, [2R-[2α(2R*,3R*),3α]]-
  • Benzoic acid, 3,4,5-trihydroxy-, (3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-1,8-diyl)bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl] ester
  • Theaflavin 3,3′-digallate
  • Theaflavin 3,3′-di-O-gallate

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CAS INSIGHTSTM
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