| SpectraBase Compound ID | 9gXn0rfMgl |
|---|---|
| InChI | InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5?,6-/m1/s1 |
| InChIKey | FDWRIIDFYSUTDP-WGDKFINWSA-N |
| Mol Weight | 148.16 g/mol |
| Molecular Formula | C6H12O4 |
| Exact Mass | 148.073559 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 58YQJJESA0P |
|---|---|
| Name | Digitoxose |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 148.073558862 u |
| Formula | C6H12O4 |
| InChI | InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5?,6-/m1/s1 |
| InChIKey | FDWRIIDFYSUTDP-WGDKFINWSA-N |
| Molecular Weight | 148.158 g/mol |
| SMILES | OC1C[C@@]([C@@]([C@](O1)(C)[H])(O)[H])(O)[H] |
| Spectrum/Structure Validation Score (Raman) | 0.908542 |