UTP (C9 H15 N2 O15 P3)
bmst000292 Theoretical Data
Entry STAR file: bmst000292.str
Generated Data for: UTP
BMRB Entry DOI: doi:10.13018/BMST000292
PDB file: bmst000292
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Natural Isotopic formula weight: 484.1410830000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | -2.629 |
| 2 | P2 | 1.405 |
| 3 | P3 | 6.080 |
| 4 | N19 | 157.602 |
| 5 | N20 | 166.107 |
| 6 | C21 | 70.498 |
| 7 | C22 | 105.066 |
| 8 | C23 | 85.318 |
| 9 | C24 | 73.810 |
| 10 | C25 | 73.752 |
| 11 | C26 | 150.135 |
| 12 | C27 | 159.665 |
| 13 | C28 | 145.010 |
| 14 | C29 | 103.506 |
| 15 | H30 | 7.747 |
| 16 | H31 | 7.371 |
| 17 | H32 | 4.736 |
| 18 | H33 | 6.862 |
| 19 | H34 | 3.589 |
| 20 | H35 | 0.988 |
| 21 | H36 | 7.235 |
| 22 | H37 | 5.742 |
| 23 | H38 | 5.752 |
| 24 | H39 | 6.063 |
| 25 | H40 | 5.432 |
| 26 | H41 | 4.915 |
| 27 | H42 | 5.781 |
| 28 | H43 | 8.367 |
| 29 | H44 | 6.825 |
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