AMP (C10 H14 N5 O7 P)
bmst000022 Theoretical Data
Entry STAR file: bmst000022.str
Generated Data for: AMP
BMRB Entry DOI: doi:10.13018/BMST000022
PDB file: bmst000022
Displaying
Natural Isotopic formula weight: 347.2212210000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 159.171 |
| 2 | C2 | 145.545 |
| 3 | C3 | 70.309 |
| 4 | C4 | 126.005 |
| 5 | C5 | 160.490 |
| 6 | C6 | 154.967 |
| 7 | C7 | 95.605 |
| 8 | C8 | 81.224 |
| 9 | C9 | 85.451 |
| 10 | C10 | 101.038 |
| 11 | N11 | 86.381 |
| 12 | N12 | 257.030 |
| 13 | N13 | 232.874 |
| 14 | N14 | 263.218 |
| 15 | N15 | 179.929 |
| 16 | P23 | 0.985 |
| 17 | H24 | 9.910 |
| 18 | H25 | 9.155 |
| 19 | H26 | 4.978 |
| 20 | H27 | 4.730 |
| 21 | H28 | 5.339 |
| 22 | H29 | 5.047 |
| 23 | H30 | 5.176 |
| 24 | H31 | 7.215 |
| 25 | H32 | 5.553 |
| 26 | H33 | 6.331 |
| 27 | H34 | 0.600 |
| 28 | H35 | 7.031 |
| 29 | H36 | 4.089 |
| 30 | H37 | 3.660 |
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