UMP (C9 H13 N2 O9 P)
bmst000244 Theoretical Data
Entry STAR file: bmst000244.str
Generated Data for: UMP
BMRB Entry DOI: doi:10.13018/BMST000244
PDB file: bmst000244
Displaying
Natural Isotopic formula weight: 324.1812810000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | 0.427 |
| 2 | N11 | 155.938 |
| 3 | N12 | 165.870 |
| 4 | C13 | 71.152 |
| 5 | C14 | 107.834 |
| 6 | C15 | 91.746 |
| 7 | C16 | 80.502 |
| 8 | C17 | 75.863 |
| 9 | C18 | 156.425 |
| 10 | C19 | 166.991 |
| 11 | C20 | 151.291 |
| 12 | C21 | 108.587 |
| 13 | H22 | 3.751 |
| 14 | H23 | 3.929 |
| 15 | H24 | 1.020 |
| 16 | H25 | 1.149 |
| 17 | H26 | 7.241 |
| 18 | H27 | 5.421 |
| 19 | H28 | 5.431 |
| 20 | H29 | 5.827 |
| 21 | H30 | 4.903 |
| 22 | H31 | 5.228 |
| 23 | H32 | 5.488 |
| 24 | H33 | 8.281 |
| 25 | H34 | 6.773 |
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