Orotate (C5 H4 N2 O4)
bmst000278 Theoretical Data
Entry STAR file: bmst000278.str
Generated Data for: Orotate
BMRB Entry DOI: doi:10.13018/BMST000278
PDB file: bmst000278
Displaying
Natural Isotopic formula weight: 156.0962600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N5 | 165.177 |
| 2 | N6 | 127.760 |
| 3 | C7 | 163.276 |
| 4 | C8 | 146.162 |
| 5 | C9 | 160.229 |
| 6 | C10 | 142.448 |
| 7 | C11 | 109.367 |
| 8 | H12 | 7.233 |
| 9 | H13 | 7.354 |
| 10 | H14 | 6.132 |
| 11 | H15 | 7.542 |
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