D-Fructose 1-phosphate (C6 H13 O9 P)
bmst000225 Theoretical Data
Entry STAR file: bmst000225.str
Generated Data for: D-Fructose 1-phosphate
BMRB Entry DOI: doi:10.13018/BMST000225
PDB file: bmst000225
Displaying
Natural Isotopic formula weight: 260.1357810000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | 0.766 |
| 2 | C11 | 74.762 |
| 3 | C12 | 72.976 |
| 4 | C13 | 108.505 |
| 5 | C14 | 84.026 |
| 6 | C15 | 85.576 |
| 7 | C16 | 82.724 |
| 8 | H17 | 4.035 |
| 9 | H18 | 3.787 |
| 10 | H19 | 0.025 |
| 11 | H20 | 3.500 |
| 12 | H21 | 0.753 |
| 13 | H22 | 0.818 |
| 14 | H23 | 5.339 |
| 15 | H24 | 5.038 |
| 16 | H25 | 4.908 |
| 17 | H26 | 4.976 |
| 18 | H27 | 5.148 |
| 19 | H28 | 4.422 |
| 20 | H29 | 5.078 |
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