Adonitol (C5 H12 O5)
bmst000009 Theoretical Data
Entry STAR file: bmst000009.str
Generated Data for: adonitol
BMRB Entry DOI: doi:10.13018/BMST000009
PDB file: bmst000009
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Natural Isotopic formula weight: 152.1457800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C6 | 70.283 |
| 2 | C7 | 71.689 |
| 3 | C8 | 73.639 |
| 4 | C9 | 68.935 |
| 5 | C10 | 63.705 |
| 6 | H11 | 3.186 |
| 7 | H12 | 3.280 |
| 8 | H13 | 3.219 |
| 9 | H14 | 0.497 |
| 10 | H15 | 0.013 |
| 11 | H16 | 3.844 |
| 12 | H17 | 4.695 |
| 13 | H18 | 4.614 |
| 14 | H19 | 4.275 |
| 15 | H20 | 4.866 |
| 16 | H21 | 4.652 |
| 17 | H22 | 4.134 |
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773