Entry STAR file: bmst000302.str
Generated Data for: Betaine aldehyde
BMRB Entry DOI: doi:10.13018/BMST000302
PDB file: bmst000302
Natural Isotopic formula weight: 102.1543314201
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