Choline (C5 H14 N O +)
bmst000221 Theoretical Data
Entry STAR file: bmst000221.str
Generated Data for: Choline
BMRB Entry DOI: doi:10.13018/BMST000221
PDB file: bmst000221
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Natural Isotopic formula weight: 104.1702114201
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N2 | 53.924 |
| 2 | C3 | 58.874 |
| 3 | C4 | 70.694 |
| 4 | C5 | 61.327 |
| 5 | C6 | 55.307 |
| 6 | C7 | 55.307 |
| 7 | H8 | 1.385 |
| 8 | H9 | 5.280 |
| 9 | H10 | 5.280 |
| 10 | H11 | 4.438 |
| 11 | H12 | 4.438 |
| 12 | H13 | 4.453 |
| 13 | H14 | 4.453 |
| 14 | H15 | 4.209 |
| 15 | H16 | 4.227 |
| 16 | H17 | 4.362 |
| 17 | H18 | 4.227 |
| 18 | H19 | 4.209 |
| 19 | H20 | 4.362 |
| 20 | H21 | 4.313 |
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