(C4 H6 O5)
bmst000324 Theoretical Data
Entry STAR file: bmst000324.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000324
PDB file: bmst000324
Displaying
Natural Isotopic formula weight: 134.0874400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 40.285 |
| 2 | C2 | 182.636 |
| 3 | C3 | 173.111 |
| 4 | C4 | 67.008 |
| 5 | H10 | 3.893 |
| 6 | H11 | 3.303 |
| 7 | H12 | 5.925 |
| 8 | H13 | 6.771 |
| 9 | H14 | 6.627 |
| 10 | H15 | 2.731 |
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