D,L-Glyceraldehyde (C3 H6 O3)
bmst000171 Theoretical Data
Entry STAR file: bmst000171.str
Generated Data for: D,L-Glyceraldehyde
BMRB Entry DOI: doi:10.13018/BMST000171
PDB file: bmst000171
Displaying
Natural Isotopic formula weight: 90.0779400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C2 | 219.894 |
| 2 | C3 | 85.050 |
| 3 | C6 | 68.364 |
| 4 | H7 | 11.006 |
| 5 | H8 | 5.553 |
| 6 | H9 | 3.627 |
| 7 | H10 | 0.425 |
| 8 | H11 | 5.128 |
| 9 | H12 | 4.649 |
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