(C H2 O2)
bmst000311 Theoretical Data
Entry STAR file: bmst000311.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000311
PDB file: bmst000311
Displaying
Natural Isotopic formula weight: 46.0253800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 158.891 |
| 2 | H4 | 9.826 |
| 3 | H5 | 6.534 |
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