L(-)-Carnitine (C7 H15 N O3)
bmst000266 Theoretical Data
Entry STAR file: bmst000266.str
Generated Data for: L(-)-Carnitine
BMRB Entry DOI: doi:10.13018/BMST000266
PDB file: bmst000266
Displaying
Natural Isotopic formula weight: 161.1989000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 166.077 |
| 2 | C2 | 40.039 |
| 3 | N3 | 55.565 |
| 4 | C6 | 69.906 |
| 5 | C7 | 75.173 |
| 6 | C9 | 54.702 |
| 7 | C10 | 50.511 |
| 8 | C11 | 52.438 |
| 9 | H12 | 3.351 |
| 10 | H13 | 2.514 |
| 11 | H14 | 5.210 |
| 12 | H15 | 9.193 |
| 13 | H16 | 3.625 |
| 14 | H17 | 0.283 |
| 15 | H18 | 3.746 |
| 16 | H19 | 4.685 |
| 17 | H20 | 3.673 |
| 18 | H21 | 8.574 |
| 19 | H22 | 3.365 |
| 20 | H23 | 3.802 |
| 21 | H24 | 3.720 |
| 22 | H25 | 3.679 |
| 23 | H26 | 5.093 |
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