(C6 H13 O9 P)
bmst000297 Theoretical Data
Entry STAR file: bmst000297.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000297
PDB file: bmst000297
Displaying
Natural Isotopic formula weight: 260.1357810000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 95.998 |
| 2 | C2 | 70.647 |
| 3 | C3 | 72.691 |
| 4 | C4 | 68.464 |
| 5 | C5 | 86.687 |
| 6 | C6 | 55.476 |
| 7 | P13 | 3.164 |
| 8 | H17 | 6.564 |
| 9 | H18 | 4.347 |
| 10 | H19 | 4.975 |
| 11 | H20 | 4.491 |
| 12 | H21 | 4.791 |
| 13 | H22 | 4.199 |
| 14 | H23 | 5.494 |
| 15 | H24 | 3.581 |
| 16 | H25 | 0.414 |
| 17 | H26 | 0.471 |
| 18 | H27 | 2.818 |
| 19 | H28 | 3.683 |
| 20 | H29 | 4.311 |
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