(C4 H4 O4)
bmst000074 Theoretical Data
Entry STAR file: bmst000074.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000074
PDB file: bmst000074
Displaying
Natural Isotopic formula weight: 116.0721600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 169.613 |
| 2 | C2 | 169.613 |
| 3 | C3 | 137.945 |
| 4 | C4 | 137.945 |
| 5 | H9 | 8.237 |
| 6 | H10 | 8.237 |
| 7 | H11 | 6.747 |
| 8 | H12 | 6.747 |
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