Alpha-ketoglutaric Acid (C5 H6 O5)
bmst000298 Theoretical Data
Entry STAR file: bmst000298.str
Generated Data for: alpha-ketoglutaric acid
BMRB Entry DOI: doi:10.13018/BMST000298
PDB file: bmst000298
Displaying
Natural Isotopic formula weight: 146.0981400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 160.491 |
| 2 | C2 | 201.739 |
| 3 | C3 | 175.655 |
| 4 | C7 | 39.270 |
| 5 | C8 | 27.226 |
| 6 | H11 | 4.468 |
| 7 | H12 | 4.599 |
| 8 | H13 | 3.958 |
| 9 | H14 | 3.212 |
| 10 | H15 | 7.071 |
| 11 | H16 | 6.407 |
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