UDP (C9 H14 N2 O12 P2)
bmst000234 Theoretical Data
Entry STAR file: bmst000234.str
Generated Data for: UDP
BMRB Entry DOI: doi:10.13018/BMST000234
PDB file: bmst000234
Displaying
Natural Isotopic formula weight: 404.1611820000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | 8.551 |
| 2 | P2 | 8.007 |
| 3 | N15 | 157.579 |
| 4 | N16 | 166.194 |
| 5 | C17 | 74.776 |
| 6 | C18 | 110.749 |
| 7 | C19 | 90.197 |
| 8 | C20 | 78.259 |
| 9 | C21 | 78.180 |
| 10 | C22 | 157.277 |
| 11 | C23 | 166.967 |
| 12 | C24 | 151.695 |
| 13 | C25 | 108.934 |
| 14 | H26 | 7.299 |
| 15 | H27 | 7.581 |
| 16 | H28 | 4.499 |
| 17 | H29 | 3.623 |
| 18 | H30 | 0.964 |
| 19 | H31 | 7.255 |
| 20 | H32 | 5.701 |
| 21 | H33 | 5.844 |
| 22 | H34 | 6.094 |
| 23 | H35 | 5.516 |
| 24 | H36 | 4.882 |
| 25 | H37 | 5.779 |
| 26 | H38 | 8.364 |
| 27 | H39 | 6.834 |
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