Sinigrin
CAS Registry Number®
3952-98-5
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CAS Name
SinigrinMolecular Formula
C10H17NO9S2.KCite this Page
Sinigrin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=3952-98-5 (retrieved ) (CAS RN: 3952-98-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Melting Point (1)
127 °C
Source(s)
Other Names and Identifiers
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);/t5-,7-,8+,9-,10+;/m1./s1
InChIKey
InChIKey=CRISREJYBIDTLU-XNTWFIRCSA-N
SMILES
S(C(=NOS(=O)(=O)O)CC=C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K]
Canonical SMILES
[K].O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC=C
Other Names for this Substance
- β-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-3-butenimidate], potassium salt (1:1)
- Sinigrin
- Glucopyranose, 1-thio-, 1-(3-butenohydroximate) NO-(hydrogen sulfate), monopotassium salt, β-D-
- β-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-3-butenimidate], monopotassium salt
- Glucopyranose, 1-thio-, 1-(3-butenoate), oxime, O-sulfate, potassium salt, β-D-
Deleted or Replaced CAS Registry Numbers
416-40-0, 1416-58-6, 31014-86-5, 31014-89-8
