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Substance Name: (3,4-Disinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside
RN: 145631-61-4
InChIKey: PDIAXHCFRUNKBX-TWNLTENGSA-N

Note

  • Isolated from the bark of Securidaca longipedunculata.

Molecular Formula

  • C45-H52-O23

Molecular Weight

  • 960.8828
 
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Names and Synonyms

Name of Substance

  • (3,4-Disinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside

Synonyms

  • 3,4-Dsf-6-sglu
  • beta-D-(3,4-Disinapoyl)fructofuranosyl-alpha-D-(6-sinapoyl)glucopyranoside

Systematic Name

  • alpha-D-Glucopyranoside, 3,4-bis-O-(3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)-beta-D-fructofuranosyl, 6-(3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate), (1,3(E),4(E),6(E))-

Registry Numbers

CAS Registry Number

  • 145631-61-4

System Generated Number

  • 0145631614

Structure Descriptors

InChI

1S/C45H52O23/c1-57-25-13-22(14-26(58-2)36(25)51)7-10-33(48)63-20-32-39(54)40(55)41(56)44(64-32)68-45(21-47)43(66-35(50)12-9-24-17-29(61-5)38(53)30(18-24)62-6)42(31(19-46)67-45)65-34(49)11-8-23-15-27(59-3)37(52)28(16-23)60-4/h7-18,31-32,39-44,46-47,51-56H,19-21H2,1-6H3/b10-7+,11-8+,12-9+/t31-,32-,39-,40+,41-,42?,43+,44-,45+/m1/s1

InChIKey

PDIAXHCFRUNKBX-TWNLTENGSA-N

Smiles

COc1cc(\C=C\C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)C(OC(=O)\C=C\c4cc(OC)c(O)c(OC)c4)[C@@H]3OC(=O)\C=C\c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O