Creatinine (C4 H7 N3 O)
bmst000306 Theoretical Data
Entry STAR file: bmst000306.str
Generated Data for: Creatinine
BMRB Entry DOI: doi:10.13018/BMST000306
PDB file: bmst000306
Displaying
Natural Isotopic formula weight: 113.1178800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 30.382 |
| 2 | C2 | 54.304 |
| 3 | C3 | 182.072 |
| 4 | C4 | 172.695 |
| 5 | N5 | 72.023 |
| 6 | N6 | 234.529 |
| 7 | N7 | 82.574 |
| 8 | H9 | 4.104 |
| 9 | H10 | 3.872 |
| 10 | H11 | 3.767 |
| 11 | H12 | 4.698 |
| 12 | H13 | 4.350 |
| 13 | H14 | 4.807 |
| 14 | H15 | 4.135 |
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