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(-)-Sinigrin hydrate
SpectraBase Compound ID FagdZvAqZQl
InChI InChI=1S/C10H17NO9S2.K.O/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+;;/m0../s1
InChIKey GVMKNQGSSYYYME-XFKKEXHPSA-M
Mol Weight 413.4533 g/mol
Molecular Formula C10H16KNO10S2
Exact Mass 412.98527 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID vwspSkAaAR
Name (-)-Sinigrin hydrate
Source of Sample Sigma-Aldrich Co. LLC.
Catalog Number S3305
CAS Registry Number 3952-98-5
Copyright Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Formula C10H16KNO10S2
InChI InChI=1S/C10H17NO9S2.K.O/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+;;/m0../s1
InChIKey GVMKNQGSSYYYME-XFKKEXHPSA-M
Observed nucleus 1H
Purity 98%
Solvent D2O
Source of Spectrum Sigma-Aldrich Co. LLC.
Synonyms SINIGRIN MONOHYDRATE Sinigrin hydrate
Wiley ID SIAL_1HNMR_012646