(-)-Sinigrin hydrate

Catalog	BBC3952985
CAS	3952-98-5
Structure
Synonyms	2-Propenylglucosinolate
IUPAC Name	Potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate
Molecular Weight	397.46
Molecular Formula	C10H16KNO9S2
Canonical SMILES	C=CC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+]
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
InChI Key	QKFAFSGJTMHRRY-OCFLFPRFSA-M
Melting Point	128 °C
Purity	98%
Appearance	Powder