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Substance Name: Bruceoside E
RN: 167782-23-2
InChIKey: QBIRRDDMFSFVGM-GFMYVBQSSA-N

Note

  • Isolated from Brucea javanica.

Molecular Formula

  • C31-H42-O16

Molecular Weight

  • 670.6568
 
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Names and Synonyms

Results Name

  • Bruceoside E

Synonyms

  • (+)-Bruceoside E
  • Bruceoside E
  • Bruceoside-E

Systematic Name

  • Picras-1-en-21-oic acid, 13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-15-(3-methyl-1-oxobutoxy)-3,16-dioxo-, (11beta,12alpha,15beta)-

Registry Numbers

CAS Registry Number

  • 167782-23-2

System Generated Number

  • 0167782232

Structure Descriptors

InChI

1S/C31H42O16/c1-10(2)5-16(33)47-22-24-30-9-43-31(24,28(41)42)25(39)21(38)23(30)29(4)7-13(17(34)11(3)12(29)6-15(30)46-26(22)40)44-27-20(37)19(36)18(35)14(8-32)45-27/h7,10-12,14-15,18-25,27,32,35-39H,5-6,8-9H2,1-4H3,(H,41,42)/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,29-,30+,31-/m0/s1

InChIKey

QBIRRDDMFSFVGM-GFMYVBQSSA-N

Smiles

C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)O