| SpectraBase Compound ID | 2DfIPwN4Gde |
|---|---|
| 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+;;/m0../s1 |
| InChIKey | IUBVMJHASFBYGW-XFKKEXHPSA-M |
| Mol Weight | 413.4533 g/mol |
| Molecular Formula | C10H16KNO10S2 |
| Exact Mass | 412.98527 g/mol |
13C Nuclear Magnetic Resonance (NMR) Spectrum
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| SpectraBase Spectrum ID | FWhyvyVxRnu |
|---|---|
| Name | (-)-Sinigrin hydrate |
| Source of Sample | Sigma-Aldrich Co. LLC. |
| Catalog Number | S3305 |
| CAS Registry Number | 3952-98-5 |
| Copyright | Copyright © 2021-2025 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C10H16KNO10S2 |
| 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+;;/m0../s1 |
| InChIKey | IUBVMJHASFBYGW-XFKKEXHPSA-M |
| Observed nucleus | 13C |
| Purity | 98% |
| Solvent | D2O |
| Source of Spectrum | Sigma-Aldrich Co. LLC. |
| Synonyms | SINIGRIN MONOHYDRATE Sinigrin hydrate |
| Wiley ID | SIAL_13CNMR_012739 |