D-(-)-3-phosphoglyceric Acid (C3 H7 O7 P)
bmst000170 Theoretical Data
Entry STAR file: bmst000170.str
Generated Data for: D-(-)-3-phosphoglyceric acid
BMRB Entry DOI: doi:10.13018/BMST000170
PDB file: bmst000170
Displaying
Natural Isotopic formula weight: 186.0572410000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C2 | 182.989 |
| 2 | C4 | 75.090 |
| 3 | C6 | 69.160 |
| 4 | P8 | 2.551 |
| 5 | H12 | 6.880 |
| 6 | H13 | 5.198 |
| 7 | H14 | 4.006 |
| 8 | H15 | 4.770 |
| 9 | H16 | 5.072 |
| 10 | H17 | 7.892 |
| 11 | H18 | 3.716 |
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