S3305
(−)-Sinigrin hydrate
98%
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About This Item
Empirical Formula (Hill Notation):
C10H16KNO9S2 · xH2O
CAS Number:
Molecular Weight:
397.46 (anhydrous basis)
EC Number:
223-545-8
UNSPSC Code:
12352103
MDL number:
InChI key
IUBVMJHASFBYGW-WBMBWNLZSA-M
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
SMILES string
[K+].[H]O[H].OC[C@H]1O[C@@H](S\C(CC=C)=N\OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
biological source
horseradish
assay
98%
optical activity
[α]25/D −17.0°, c = 2 in H2O
mp
128 (dec.) (lit.)
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Biochem/physiol Actions
A β-D-thioglucopyranoside occurring in black mustard seeds and horseradish root. Substrate for thioglucosidase.
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