Granatin B

CAS Registry Number®

77322-54-4

CAS Name

Granatin B

Molecular Formula

C41H28O27

Molecular Mass

952.64

Cite this Page

Granatin B.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=77322-54-4 (retrieved 2024-11-25) (CAS RN: 77322-54-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)40(59,60)41(23,61)68-31)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2

InChIKey

InChIKey=FFNTWLBZRJZJEJ-UHFFFAOYSA-N

SMILES

OC12C3C=4C(O1)=C(O)C(O)=CC4C(=O)OC5C6C(OC(=O)C3=CC(=O)C2(O)O)C(OC(=O)C7=CC(O)=C(O)C(O)=C7)OC5COC(=O)C=8C(C=9C(C(=O)O6)=CC(O)=C(O)C9O)=C(O)C(O)=C(O)C8

Canonical SMILES

O=C1OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4OC(=O)C5=CC(=O)C(O)(O)C6(O)OC=7C(O)=C(O)C=C(C(=O)OC2C4OC(=O)C8=CC(O)=C(O)C(O)=C8C=9C(O)=C(O)C(O)=CC19)C7C56

Other Names for this Substance

  • β-D-Glucopyranose, cyclic 3,6-[(1R)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate] cyclic 2→1:4→9-[(4aS,9bS)-3,4,4a,9b-tetrahydro-4,4,4a,6,7-pentahydroxy-3-oxo-1,9-dibenzofurandicarboxylate] 1-(3,4,5-trihydroxybenzoate)
  • β-D-Glucopyranose, cyclic 3,6-(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate) cyclic 2→1:4→9-(3,4,4a,9b-tetrahydro-4,4,4a,6,7-pentahydroxy-3-oxo-1,9-dibenzofurandicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
  • Granatin B
  • Granatin B (a form)

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