Sinigrin
[CAS# 534-69-0]

Identification

• Name: Sinigrin
• Synonyms: Potassium [1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Sulfanylbut-3-Enylideneamino] Sulfate; Potassium [1-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Thio]But-3-Enylideneamino] Sulfate; Potassium [1-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Thio]But-3-Enylideneamino] Sulfate
• Molecular Formula: C₁₀H₁₆KNO₉S₂
• Molecular Weight: 397.46
• CAS Registry Number: 534-69-0
• SMILES: [C@@H]1(SC(=N/O[S]([O-])(=O)=O)/CC=C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO.[K+]
• InChI: 1S/C10H17NO9S2.K/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);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1
• InChIKey: QKFAFSGJTMHRRY-OCFLFPRFSA-M