Procyanidin B2 3,3′-di-O-gallate

CAS Registry Number®

79907-44-1
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CAS Name

Procyanidin B2 3,3′-di-O-gallate

Molecular Formula

C44H34O20

Molecular Mass

882.73

Cite this Page

Procyanidin B2 3,3′-di-O-gallate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=79907-44-1 (retrieved 2024-09-06) (CAS RN: 79907-44-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39-,40-,42-/m1/s1

InChIKey

InChIKey=KTLUHRSHFRODPS-RIQPQZJCSA-N

SMILES

O(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H]2[C@H](C=3C(O[C@@H]2C4=CC(O)=C(O)C=C4)=CC(O)=CC3O)C5=C6C(C[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O6)C8=CC(O)=C(O)C=C8)=C(O)C=C5O

Canonical SMILES

O=C(OC1CC2=C(O)C=C(O)C(=C2OC1C3=CC=C(O)C(O)=C3)C4C=5C(O)=CC(O)=CC5OC(C6=CC=C(O)C(O)=C6)C4OC(=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-, (2R,2′R,3R,3′R,4R)-2,2′-bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy[4,8′-bi-2H-1-benzopyran]-3,3′-diyl ester
  • Benzoic acid, 3,4,5-trihydroxy-, 2,2′-bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy[4,8′-bi-2H-1-benzopyran]-3,3′-diyl ester, [2R-[2α,3α,4β(2′R*,3′R*)]]-
  • Procyanidin B2 3,3′-di-O-gallate
  • Proanthocyanidin B2 3,3′-O-gallate
  • (2R,3R)-3-O-Galloylepicatechin-4β,8-[(2R,3R)-3-O-galloylepicatechin]

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Deleted or Replaced CAS Registry Numbers

168831-82-1, 197705-92-3