Acetyl Phosphate (C2 H5 O5 P)
bmst000216 Theoretical Data
Entry STAR file: bmst000216.str
Generated Data for: Acetyl phosphate
BMRB Entry DOI: doi:10.13018/BMST000216
PDB file: bmst000216
Displaying
Natural Isotopic formula weight: 140.0318610000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | 2.037 |
| 2 | C7 | 22.316 |
| 3 | C8 | 172.303 |
| 4 | H9 | 4.137 |
| 5 | H10 | 4.018 |
| 6 | H11 | 3.583 |
| 7 | H12 | 3.076 |
| 8 | H13 | 4.138 |
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