Geraniin

CAS Registry Number®

60976-49-0
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CAS Name

Geraniin

Molecular Formula

C41H28O27

Molecular Mass

952.64

Cite this Page

Geraniin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=60976-49-0 (retrieved 2024-04-26) (CAS RN: 60976-49-0).  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(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)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=JQQBXPCJFAKSPG-UHFFFAOYSA-N

SMILES

OC1(O)C2C=3C=4OC1(O)C(=O)C=C2C(=O)OC5C6C(OC(=O)C3C=C(O)C4O)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)C=6OC7(O)C(=O)C=C(C(=O)OC2C4OC(=O)C8=CC(O)=C(O)C(O)=C8C=9C(O)=C(O)C(O)=CC19)C(C65)C7(O)O

Other Names for this Substance

  • β-D-Glucopyranose, cyclic 2→7:4→5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) cyclic 3,6-(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
  • Geraniin
  • Geraniin (b form)
  • NSC 359346

Deleted or Replaced CAS Registry Numbers

81856-90-8

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