Benzoic acid, 3,4,5-trihydroxy-, [(1S)-4,4′,5,5′,6-pentahydroxy[1,1′-biphenyl]-2,2′-diyl]bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl] ester

CAS Registry Number®

116329-55-6
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CAS Name

Benzoic acid, 3,4,5-trihydroxy-, [(1S)-4,4′,5,5′,6-pentahydroxy[1,1′-biphenyl]-2,2′-diyl]bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl] ester

Molecular Formula

C44H34O21

Molecular Mass

898.73

Cite this Page

Benzoic acid, 3,4,5-trihydroxy-, [(1S)-4,4′,5,5′,6-pentahydroxy[1,1′-biphenyl]-2,2′-diyl]bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl] ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=116329-55-6 (retrieved 2024-04-25) (CAS RN: 116329-55-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C44H34O21/c45-16-5-23(47)20-12-34(64-43(60)14-1-27(51)37(56)28(52)2-14)41(62-32(20)7-16)19-10-26(50)25(49)9-18(19)36-22(11-31(55)39(58)40(36)59)42-35(13-21-24(48)6-17(46)8-33(21)63-42)65-44(61)15-3-29(53)38(57)30(54)4-15/h1-11,34-35,41-42,45-59H,12-13H2

InChIKey

InChIKey=JLFHSPGTENNODT-UHFFFAOYSA-N

SMILES

OC=1C(C2=C(C=C(O)C(O)=C2)C3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)CC=5C(O3)=CC(O)=CC5O)=C(C=C(O)C1O)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)=CC2OC1C3=CC(O)=C(O)C=C3C=4C(O)=C(O)C(O)=CC4C5OC=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-, [(1S)-4,4′,5,5′,6-pentahydroxy[1,1′-biphenyl]-2,2′-diyl]bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl] ester
  • Benzoic acid, 3,4,5-trihydroxy-, (4,4′,5,5′,6-pentahydroxy[1,1′-biphenyl]-2,2′-diyl)bis(3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl) ester, stereoisomer
  • Theasinensin F

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