Adenosine (C10 H13 N5 O4)
bmst000008 Theoretical Data
Entry STAR file: bmst000008.str
Generated Data for: adenosine
BMRB Entry DOI: doi:10.13018/BMST000008
PDB file: bmst000008
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Natural Isotopic formula weight: 267.2413200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 152.078 |
| 2 | C2 | 138.979 |
| 3 | C3 | 65.768 |
| 4 | C4 | 120.545 |
| 5 | C5 | 153.508 |
| 6 | C6 | 148.173 |
| 7 | C7 | 92.396 |
| 8 | C8 | 77.364 |
| 9 | C9 | 82.178 |
| 10 | C10 | 96.295 |
| 11 | N11 | 85.948 |
| 12 | N12 | 256.787 |
| 13 | N13 | 234.455 |
| 14 | N14 | 262.222 |
| 15 | N15 | 182.424 |
| 16 | H20 | 9.899 |
| 17 | H21 | 9.328 |
| 18 | H22 | 4.587 |
| 19 | H23 | 4.399 |
| 20 | H24 | 5.332 |
| 21 | H25 | 4.995 |
| 22 | H26 | 5.107 |
| 23 | H27 | 7.252 |
| 24 | H28 | 5.471 |
| 25 | H29 | 6.263 |
| 26 | H30 | 0.165 |
| 27 | H31 | 0.386 |
| 28 | H32 | 6.588 |
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