Betaine Aldehyde (C5 H12 N O +)
bmst000302 Theoretical Data
Entry STAR file: bmst000302.str
Generated Data for: Betaine aldehyde
BMRB Entry DOI: doi:10.13018/BMST000302
PDB file: bmst000302
Displaying
Natural Isotopic formula weight: 102.1543314201
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C2 | 189.933 |
| 2 | C3 | 70.283 |
| 3 | N4 | 53.063 |
| 4 | C5 | 57.866 |
| 5 | C6 | 52.173 |
| 6 | C7 | 52.173 |
| 7 | H8 | 11.514 |
| 8 | H9 | 5.037 |
| 9 | H10 | 5.037 |
| 10 | H11 | 4.502 |
| 11 | H12 | 4.502 |
| 12 | H13 | 4.499 |
| 13 | H14 | 4.353 |
| 14 | H15 | 4.501 |
| 15 | H16 | 4.997 |
| 16 | H17 | 4.501 |
| 17 | H18 | 4.353 |
| 18 | H19 | 4.997 |
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