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Details

Stereochemistry ACHIRAL
Molecular Formula C10H16NO9S2.K.H2O
Molecular Weight 415.479
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of SINIGRIN MONOHYDRATE

SMILES

O.[K+].OC[C@H]1O[C@@H](S\C(CC=C)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChIKey=IUBVMJHASFBYGW-YEIBXKIESA-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

HIDE SMILES / InChI

Approval Year

Name Type Language
SINIGRIN MONOHYDRATE
MI  
Common Name English
.BETA.-D-GLUCOPYRANOSE, 1-THIO-, 1-(N-(SULFOOXY)-3-BUTENIMIDATE), MONOPOTASSIUM SALT, MONOHYDRATE, (Z)-
Systematic Name English
SINIGRIN MONOHYDRATE [MI]
Common Name English
Code System Code Type Description
MERCK INDEX
m9953
Created by admin on Sat Dec 16 11:22:02 UTC 2023 , Edited by admin on Sat Dec 16 11:22:02 UTC 2023
PRIMARY
FDA UNII
2I23137819
Created by admin on Sat Dec 16 11:22:02 UTC 2023 , Edited by admin on Sat Dec 16 11:22:02 UTC 2023
PRIMARY
CAS
16447-32-8
Created by admin on Sat Dec 16 11:22:02 UTC 2023 , Edited by admin on Sat Dec 16 11:22:02 UTC 2023
NON-SPECIFIC STEREOCHEMISTRY
EPA CompTox
DTXSID501339609
Created by admin on Sat Dec 16 11:22:02 UTC 2023 , Edited by admin on Sat Dec 16 11:22:02 UTC 2023
PRIMARY
CAS
64550-88-5
Created by admin on Sat Dec 16 11:22:02 UTC 2023 , Edited by admin on Sat Dec 16 11:22:02 UTC 2023
PRIMARY
PUBCHEM
23670774
Created by admin on Sat Dec 16 11:22:02 UTC 2023 , Edited by admin on Sat Dec 16 11:22:02 UTC 2023
PRIMARY