Analyte Name

Sinigrin Potassium salt

CAS Number

3952-98-5

Molecular Formula

C10 H16 N O9 S2 . K

Molecular Weight

397.46

Accurate Mass

396.9904

SMILES

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

InChI

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

IUPAC

potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate

Alternate CAS Number

Hydrate: 16447-32-8; Free base: 734483-82-0; Potassium salt hydrate: 64550-88-5

Storage Temperature

-20°C

Shipping Temperature

Ice pack (-20°C)

Country of Origin

FRANCE

Product Format

Neat

API Family

Hedge mustard