(+-)-Acetylcarnitine (C9 H17 N O4)
bmst000206 Theoretical Data
Entry STAR file: bmst000206.str
Generated Data for: (+-)-Acetylcarnitine
BMRB Entry DOI: doi:10.13018/BMST000206
PDB file: bmst000206
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Natural Isotopic formula weight: 203.2355800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 78.834 |
| 2 | C2 | 79.258 |
| 3 | C3 | 37.131 |
| 4 | C4 | 170.744 |
| 5 | C8 | 196.568 |
| 6 | C9 | 26.077 |
| 7 | N11 | 58.079 |
| 8 | C12 | 59.335 |
| 9 | C13 | 52.774 |
| 10 | C14 | 54.539 |
| 11 | H15 | 3.947 |
| 12 | H16 | 4.392 |
| 13 | H17 | 6.477 |
| 14 | H18 | 2.543 |
| 15 | H19 | 3.079 |
| 16 | H20 | 5.497 |
| 17 | H21 | 3.208 |
| 18 | H22 | 2.906 |
| 19 | H23 | 3.996 |
| 20 | H24 | 3.849 |
| 21 | H25 | 3.672 |
| 22 | H26 | 3.641 |
| 23 | H27 | 3.495 |
| 24 | H28 | 7.121 |
| 25 | H29 | 3.346 |
| 26 | H30 | 3.602 |
| 27 | H31 | 5.754 |
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