Phosphoenolpyruvic Acid (C3 H4 O6 P -)
bmst000332 Theoretical Data
Entry STAR file: bmst000332.str
Generated Data for: phosphoenolpyruvic acid
BMRB Entry DOI: doi:10.13018/BMST000332
PDB file: bmst000332
Displaying
Natural Isotopic formula weight: 167.0345695799
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 165.322 |
| 2 | C4 | 148.525 |
| 3 | C5 | 112.560 |
| 4 | P7 | -4.708 |
| 5 | H11 | 6.366 |
| 6 | H12 | 7.210 |
| 7 | H13 | 7.818 |
| 8 | H14 | 4.042 |
| 9 | H15 | 4.040 |
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