Sinigrin monohydrate

CAS	64550-88-5
Structure
Synonyms	(Z)-1-Thio-beta-D-glucopyranose 1-[N-(sulfooxy)-3-butenimidate] monopotassium salt monohydrate
IUPAC Name	[1-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate
Molecular Weight	415.48
Molecular Formula	C10H18KNO10S2
Canonical SMILES	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O
InChI	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)/p-1
InChI Key	PHZOWSSBXJXFOR-UHFFFAOYSA-M
Melting Point	128 °C
Purity	98%
Appearance	Powder