UDP (C9 H14 N2 O12 P2)
bmst000289 Theoretical Data
Entry STAR file: bmst000289.str
Generated Data for: UDP
BMRB Entry DOI: doi:10.13018/BMST000289
PDB file: bmst000289
Displaying
Natural Isotopic formula weight: 404.1611820000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | 8.441 |
| 2 | P2 | 7.905 |
| 3 | N15 | 157.604 |
| 4 | N16 | 166.204 |
| 5 | C17 | 70.717 |
| 6 | C18 | 105.432 |
| 7 | C19 | 85.643 |
| 8 | C20 | 74.093 |
| 9 | C21 | 74.005 |
| 10 | C22 | 150.311 |
| 11 | C23 | 159.649 |
| 12 | C24 | 144.913 |
| 13 | C25 | 103.668 |
| 14 | H26 | 7.261 |
| 15 | H27 | 7.596 |
| 16 | H28 | 4.502 |
| 17 | H29 | 3.624 |
| 18 | H30 | 0.962 |
| 19 | H31 | 7.254 |
| 20 | H32 | 5.701 |
| 21 | H33 | 5.844 |
| 22 | H34 | 6.095 |
| 23 | H35 | 5.514 |
| 24 | H36 | 4.881 |
| 25 | H37 | 5.781 |
| 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