L-(-) Arabitol (C5 H12 O5)
bmst000271 Theoretical Data
Entry STAR file: bmst000271.str
Generated Data for: L-(-) arabitol
BMRB Entry DOI: doi:10.13018/BMST000271
PDB file: bmst000271
Displaying
Natural Isotopic formula weight: 152.1457800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 69.957 |
| 2 | C2 | 69.702 |
| 3 | C3 | 66.030 |
| 4 | C5 | 67.533 |
| 5 | C7 | 64.096 |
| 6 | H11 | 3.745 |
| 7 | H12 | 5.088 |
| 8 | H13 | 5.328 |
| 9 | H14 | 2.693 |
| 10 | H15 | 4.406 |
| 11 | H16 | 5.218 |
| 12 | H17 | 2.705 |
| 13 | H18 | 4.601 |
| 14 | H19 | 4.693 |
| 15 | H20 | 3.159 |
| 16 | H21 | 0.279 |
| 17 | H22 | 0.438 |
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