(C2 H4 O3)
bmst000315 Theoretical Data
Entry STAR file: bmst000315.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000315
PDB file: bmst000315
Displaying
Natural Isotopic formula weight: 76.0513600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 63.453 |
| 2 | C2 | 175.495 |
| 3 | H6 | 5.548 |
| 4 | H7 | 5.550 |
| 5 | H8 | -0.029 |
| 6 | H9 | 6.668 |
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