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Substance Name: Esculentoside E
RN: 65649-36-7
InChIKey: UERRXLUEVHKNBY-JDNGKTEJSA-N

Note

  • Active principle of Chinese drug "shanglu" from Phytolacca esculenta.

Molecular Formula

  • C35-H54-O11

Molecular Weight

  • 650.801
 
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Names and Synonyms

Name of Substance

  • Esculentoside E

Synonym

  • Phytolaccoside G

Systematic Name

  • Olean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-(beta-D-xylopyranosyloxy)-, (2beta,3beta,4alpha,20beta)-

Registry Numbers

CAS Registry Number

  • 65649-36-7

System Generated Number

  • 0065649367

Structure Descriptors

InChI

1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)/t19-,20+,21-,22?,23-,24+,25-,26+,27+,30-,31+,32+,33-,34-,35+/m1/s1

InChIKey

UERRXLUEVHKNBY-JDNGKTEJSA-N

Smiles

C1[C@@H]([C@@H]([C@](CO)(C)[C@@H]2CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O)CC[C@@](C)(C(=O)O)C[C@H]5C4=CC[C@H]3[C@@]12C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)CO1)O