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Substance Name: beta-Pedunculagin
RN: 118014-30-5
UNII: VA85X55GDI
InChIKey: IYMHVUYNBVWXKH-MMQHQYPESA-N

Molecular Formula

  • C34-H24-O22

Molecular Weight

  • 784.5416
 
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Names and Synonyms

Name of Substance

  • beta-Pedunculagin

Synonyms

  • beta-D-Glucopyranose, cyclic 2,3:4,6-bis((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)
  • beta-Pedunculagin
  • UNII-VA85X55GDI

Registry Numbers

CAS Registry Number

  • 118014-30-5

FDA UNII

  • VA85X55GDI

System Generated Number

  • 0118014305

Structure Descriptors

InChI

1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34-/m1/s1

InChIKey

IYMHVUYNBVWXKH-MMQHQYPESA-N

Smiles

O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(O)c(O)cc4C(=O)O[C@H]2[C@@H]5OC(=O)c6cc(O)c(O)c(O)c6c7c(O)c(O)c(O)cc7C(=O)O[C@@H]15