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Substance Name: Sinigrin
RN: 534-69-0
InChIKey: PHZOWSSBXJXFOR-PTGZALFTSA-N

Note

  • Glucosinate in mustard seeds etc..

Molecular Formula

  • C10-H17-N-O9-S2

Molecular Weight

  • 359.374
 
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Names and Synonyms

Name of Substance

  • Sinigrin

Synonym

  • Myronate

Systematic Name

  • beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate)

Registry Numbers

CAS Registry Number

  • 534-69-0

Related Registry Number

  • 3952-98-5 (mono-potassium salt)

System Generated Number

  • 0000534690

Structure Descriptors

InChI

1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1

InChIKey

PHZOWSSBXJXFOR-PTGZALFTSA-N

Smiles

O1[C@H](CO)[C@@H](O)[C@@H]([C@H]([C@@H]1S\C(=N\OS(=O)(O)=O)CC=C)O)O