S-Adenosyl-L-homocysteine (C14 H20 N6 O5 S)
bmst000284 Theoretical Data
Entry STAR file: bmst000284.str
Generated Data for: S-Adenosyl-L-homocysteine
BMRB Entry DOI: doi:10.13018/BMST000284
PDB file: bmst000284
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Natural Isotopic formula weight: 384.4108000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N7 | 42.367 |
| 2 | N8 | 85.072 |
| 3 | N9 | 172.637 |
| 4 | N10 | 265.486 |
| 5 | N11 | 259.942 |
| 6 | N12 | 245.634 |
| 7 | C13 | 58.880 |
| 8 | C14 | 28.378 |
| 9 | C15 | 30.172 |
| 10 | C16 | 36.463 |
| 11 | C17 | 93.380 |
| 12 | C18 | 87.778 |
| 13 | C19 | 73.232 |
| 14 | C20 | 79.819 |
| 15 | C21 | 171.854 |
| 16 | C22 | 153.963 |
| 17 | C23 | 149.618 |
| 18 | C24 | 121.489 |
| 19 | C25 | 142.046 |
| 20 | C26 | 154.185 |
| 21 | H27 | 0.584 |
| 22 | H28 | 0.574 |
| 23 | H29 | 6.407 |
| 24 | H30 | 0.840 |
| 25 | H31 | 0.766 |
| 26 | H32 | 5.426 |
| 27 | H33 | 6.163 |
| 28 | H34 | 3.863 |
| 29 | H35 | 2.666 |
| 30 | H36 | 3.563 |
| 31 | H37 | 1.934 |
| 32 | H38 | 3.442 |
| 33 | H39 | 2.763 |
| 34 | H40 | 4.890 |
| 35 | H41 | 7.084 |
| 36 | H42 | 4.866 |
| 37 | H43 | 7.353 |
| 38 | H44 | 5.020 |
| 39 | H45 | 8.689 |
| 40 | H46 | 10.177 |
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