Methanol (C H4 O)
bmst000275 Theoretical Data
Entry STAR file: bmst000275.str
Generated Data for: Methanol
BMRB Entry DOI: doi:10.13018/BMST000275
PDB file: bmst000275
Displaying
Natural Isotopic formula weight: 32.0418600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C2 | 50.467 |
| 2 | H3 | -0.788 |
| 3 | H4 | 4.755 |
| 4 | H5 | 4.523 |
| 5 | H6 | 4.523 |
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