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Substance Name: Simmondsin
RN: 51771-52-9
UNII: O51H15R39K
InChIKey: KURSRHBVYUACKS-XGYNEUJOSA-N

Molecular Formula

  • C16-H25-N-O9

Molecular Weight

  • 375.371
 
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Names and Synonyms

Name of Substance

  • Simmondsin

Synonyms

  • 2-(Cyanomethylene)-3-hydroxy-4,5-dimethoxycyclohexyl beta-D-glucoside
  • Simmondsin
  • UNII-O51H15R39K

Systematic Names

  • Acetonitrile, ((2S,3R,4S,6R)-6-(beta-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (2Z)-
  • Acetonitrile, (6-(beta-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (1Z,2-alpha,3-beta,4-beta,6-beta)-

Registry Numbers

CAS Registry Number

  • 51771-52-9

FDA UNII

  • O51H15R39K

System Generated Number

  • 0051771529

Structure Descriptors

InChI

1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1

InChIKey

KURSRHBVYUACKS-XGYNEUJOSA-N

Smiles

O1[C@@H](O[C@H]2\C([C@@H]([C@H]([C@H](C2)OC)OC)O)=C/C#N)[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O