D-Fructose 2,6-bisphosphate (C6 H14 O12 P2)
bmst000226 Theoretical Data
Entry STAR file: bmst000226.str
Generated Data for: D-Fructose 2,6-bisphosphate
BMRB Entry DOI: doi:10.13018/BMST000226
PDB file: bmst000226
Displaying
Natural Isotopic formula weight: 340.1156820000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | -1.345 |
| 2 | P2 | 1.910 |
| 3 | C15 | 63.423 |
| 4 | C16 | 72.426 |
| 5 | C17 | 116.678 |
| 6 | C18 | 84.206 |
| 7 | C19 | 83.193 |
| 8 | C20 | 82.103 |
| 9 | H21 | 7.720 |
| 10 | H22 | 3.605 |
| 11 | H23 | 3.870 |
| 12 | H24 | 3.920 |
| 13 | H25 | 1.005 |
| 14 | H26 | 1.259 |
| 15 | H27 | 2.175 |
| 16 | H28 | 4.329 |
| 17 | H29 | 5.593 |
| 18 | H30 | 5.468 |
| 19 | H31 | 5.979 |
| 20 | H32 | 5.161 |
| 21 | H33 | 5.436 |
| 22 | H34 | 5.958 |
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