D-Carnitine (C7 H15 N O3)
bmst000173 Theoretical Data
Entry STAR file: bmst000173.str
Generated Data for: D-Carnitine
BMRB Entry DOI: doi:10.13018/BMST000173
PDB file: bmst000173
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Natural Isotopic formula weight: 161.1989000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 61.306 |
| 2 | N2 | 57.547 |
| 3 | C3 | 52.892 |
| 4 | C4 | 58.172 |
| 5 | C5 | 73.115 |
| 6 | C6 | 69.358 |
| 7 | C8 | 40.744 |
| 8 | C9 | 178.740 |
| 9 | H12 | 4.355 |
| 10 | H13 | 4.232 |
| 11 | H14 | 4.276 |
| 12 | H15 | 4.321 |
| 13 | H16 | 4.241 |
| 14 | H17 | 5.358 |
| 15 | H18 | 4.075 |
| 16 | H19 | 3.904 |
| 17 | H20 | 6.114 |
| 18 | H21 | 3.825 |
| 19 | H22 | 3.966 |
| 20 | H23 | 6.518 |
| 21 | H24 | 1.100 |
| 22 | H25 | 3.636 |
| 23 | H26 | 3.299 |
| 24 | H27 | 7.548 |
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