(C6 H6 N O6 P)
bmst000212 Theoretical Data
Entry STAR file: bmst000212.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000212
PDB file: bmst000212
Displaying
Natural Isotopic formula weight: 219.0887010000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | 4.122 |
| 2 | N8 | 389.620 |
| 3 | C9 | 167.775 |
| 4 | C10 | 156.686 |
| 5 | C11 | 129.126 |
| 6 | C12 | 126.981 |
| 7 | C13 | 132.989 |
| 8 | C14 | 133.085 |
| 9 | H15 | 4.481 |
| 10 | H16 | 4.076 |
| 11 | H17 | 8.644 |
| 12 | H18 | 9.375 |
| 13 | H19 | 9.778 |
| 14 | H20 | 9.677 |
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