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Substance Name: Gratioside
RN: 11024-39-8
UNII: UP4KKE36LZ
InChIKey: MEOQGLVBDBQZTF-LPXUVMGASA-N

Note

  • A cucurbitacin glycoside from Gratiola officinalis.

Molecular Formula

  • C36-H58-O9

Molecular Weight

  • 796.9852
 
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Names and Synonyms

Name of Substance

  • Gratioside

Synonyms

  • EINECS 234-256-1
  • UNII-UP4KKE36LZ

Systematic Name

  • Gratioside

Registry Numbers

CAS Registry Number

  • 11024-39-8

FDA UNII

  • UP4KKE36LZ

System Generated Number

  • 0011024398

Structure Descriptors

InChI

1S/C42H68O14/c1-37(2)20-9-11-25-39(5)15-13-24(41(7)16-14-28(55-41)38(3,4)56-36-34(51)32(49)30(47)23(19-44)53-36)40(39,6)17-26(45)42(25,8)21(20)10-12-27(37)54-35-33(50)31(48)29(46)22(18-43)52-35/h9,21-25,27-36,43-44,46-51H,10-19H2,1-8H3/t21-,22-,23-,24+,25+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,39+,40-,41+,42+/m1/s1

InChIKey

MEOQGLVBDBQZTF-LPXUVMGASA-N

Smiles

C[C@]1(CC[C@H](O1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C