Theasinensin A

CAS Registry Number®

89064-31-3

CAS Name

Theasinensin A

Molecular Formula

C44H34O22

Molecular Mass

914.73

Cite this Page

Theasinensin A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=89064-31-3 (retrieved 2024-11-24) (CAS RN: 89064-31-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2

InChIKey

InChIKey=YUULFXAQUWEYNP-UHFFFAOYSA-N

SMILES

OC=1C(=C(C=C(O)C1O)C2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)CC=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)C3C4=C(O)C(O)=C(O)C=C4C5OC=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′-[[(1R)-4,4′,5,5′,6,6′-hexahydroxy[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′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diyl)bis(3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl) ester, stereoisomer
  • Benzoic acid, 3,4,5-trihydroxy-, [(1R)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diyl]bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl] ester
  • (-)-Theasinensin A
  • Theasinensin A

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