D-Xylonate (C5 H10 O6)
bmst000183 Theoretical Data
Entry STAR file: bmst000183.str
Generated Data for: D-Xylonate
BMRB Entry DOI: doi:10.13018/BMST000183
PDB file: bmst000183
Displaying
Natural Isotopic formula weight: 166.1293000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 70.751 |
| 2 | C2 | 77.710 |
| 3 | C3 | 69.519 |
| 4 | C5 | 184.078 |
| 5 | C7 | 67.609 |
| 6 | H12 | 4.879 |
| 7 | H13 | 5.220 |
| 8 | H14 | 5.301 |
| 9 | H15 | 2.572 |
| 10 | H16 | 1.195 |
| 11 | H17 | 4.699 |
| 12 | H18 | 4.788 |
| 13 | H19 | 3.169 |
| 14 | H20 | 6.502 |
| 15 | H21 | 0.499 |
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