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Substance Name: Sinigrin tetraacetate
RN: 5019-27-2
UNII: 747NS44WUV
InChIKey: UFBFCBHKNZAPPA-IZTZUDJTSA-M

Molecular Formula

  • C18-H24-N-O13-S2.K

Molecular Weight

  • 565.6116
 
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Names and Synonyms

Name of Substance

  • Sinigrin tetraacetate

Synonyms

  • beta-D-Glucopyranose, 1-thio-, 2,3,4,6-tetraacetate 1-(N-(sulfooxy)-3-butenimidate), potassium salt
  • Sinigrin tetraacetate
  • Sinigrin tetraacetate [MI]
  • UNII-747NS44WUV

Registry Numbers

CAS Registry Number

  • 5019-27-2

FDA UNII

  • 747NS44WUV

System Generated Number

  • 0005019272

Structure Descriptors

InChI

1S/C18H25NO13S2.K/c1-6-7-14(19-32-34(24,25)26)33-18-17(30-12(5)23)16(29-11(4)22)15(28-10(3)21)13(31-18)8-27-9(2)20;/h6,13,15-18H,1,7-8H2,2-5H3,(H,24,25,26);/q;+1/p-1/b19-14-;/t13-,15-,16+,17-,18+;/m1./s1

InChIKey

UFBFCBHKNZAPPA-IZTZUDJTSA-M

Smiles

[K+].CC(=O)OC[C@H]1O[C@@H](S\C(=N/OS(=O)(=O)[O-])\CC=C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C