Betaine (C5 H11 N O2)
bmst000039 Theoretical Data
Entry STAR file: bmst000039.str
Generated Data for: betaine
BMRB Entry DOI: doi:10.13018/BMST000039
PDB file: bmst000039
Displaying
Natural Isotopic formula weight: 117.1463400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 53.320 |
| 2 | N2 | 56.963 |
| 3 | C3 | 62.658 |
| 4 | C4 | 158.787 |
| 5 | C7 | 48.067 |
| 6 | C8 | 48.067 |
| 7 | H9 | 3.729 |
| 8 | H10 | 3.729 |
| 9 | H11 | 3.798 |
| 10 | H12 | 3.872 |
| 11 | H13 | 3.872 |
| 12 | H14 | 3.107 |
| 13 | H15 | 3.006 |
| 14 | H16 | 7.846 |
| 15 | H17 | 3.006 |
| 16 | H18 | 3.107 |
| 17 | H19 | 7.846 |
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