Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[(1R)-6′-[3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2′,3′,4,4′,5,6-hexahydroxy[1,1′-biphenyl]-2-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester

CAS Registry Number®

144207-59-0
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CAS Name

Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[(1R)-6′-[3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2′,3′,4,4′,5,6-hexahydroxy[1,1′-biphenyl]-2-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester

Molecular Formula

C43H36O24

Molecular Mass

936.73

Cite this Page

Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[(1R)-6′-[3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2′,3′,4,4′,5,6-hexahydroxy[1,1′-biphenyl]-2-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=144207-59-0 (retrieved 2024-09-21) (CAS RN: 144207-59-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C43H36O24/c44-10-26-33(56)37(60)38(61)43(66-26)67-41-36(59)29-18(48)4-13(46)6-24(29)64-40(41)16-8-22(52)32(55)35(58)28(16)27-15(7-21(51)31(54)34(27)57)39-25(9-14-17(47)3-12(45)5-23(14)63-39)65-42(62)11-1-19(49)30(53)20(50)2-11/h1-8,25-26,33,37-39,43-58,60-61H,9-10H2

InChIKey

InChIKey=LUYANQLLUZLLRS-UHFFFAOYSA-N

SMILES

OC=1C(=C(C=C(O)C1O)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C=4C(O2)=CC(O)=CC4O)C5=C(C=C(O)C(O)=C5O)C6C(OC(=O)C7=CC(O)=C(O)C(O)=C7)CC=8C(O6)=CC(O)=CC8O

Canonical SMILES

O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(O)=C(O)C3C=4C(O)=C(O)C(O)=CC4C=5OC=6C=C(O)C=C(O)C6C(=O)C5OC7OC(CO)C(O)C(O)C7O)C8=CC(O)=C(O)C(O)=C8

Other Names for this Substance

  • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[(1R)-6′-[3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2′,3′,4,4′,5,6-hexahydroxy[1,1′-biphenyl]-2-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
  • Benzoic acid, 3,4,5-trihydroxy-, 2-[6′-[3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2′,3′,4,4′,5,6-hexahydroxy[1,1′-biphenyl]-2-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, stereoisomer
  • Theaflavonin
  • (-)-Theaflavonin