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Product Overview

Product Code

TRC-S487913

CAS Number

64550-88-5

Product Format

Neat

Molecular Formula

C10H16KNO9S2.H2O

Molecular Weight

397.5

Product Categories

TRC

Product Type

Bioactive Small Molecule

Documentation

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Product Information

Chemical Data

Analyte Name

Sinigrin Monohydrate

CAS Number

64550-88-5

Molecular Formula

C10H16KNO9S2.H2O

Molecular Weight

397.5

Accurate Mass

415.0009

SMILES

O.[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.H2O/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);;1H2/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;hydrate

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

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