Glycerol (C3 H8 O3)
bmst000313 Theoretical Data
Entry STAR file: bmst000313.str
Generated Data for: Glycerol
BMRB Entry DOI: doi:10.13018/BMST000313
PDB file: bmst000313
Displaying
Natural Isotopic formula weight: 92.0938200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 70.407 |
| 2 | C5 | 65.729 |
| 3 | C6 | 64.388 |
| 4 | H7 | 5.197 |
| 5 | H8 | 2.656 |
| 6 | H9 | 0.340 |
| 7 | H10 | -0.066 |
| 8 | H11 | 4.444 |
| 9 | H12 | 4.660 |
| 10 | H13 | 4.530 |
| 11 | H14 | 4.126 |
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