Creatine (C4 H9 N3 O2)
bmst000059 Theoretical Data
Entry STAR file: bmst000059.str
Generated Data for: creatine
BMRB Entry DOI: doi:10.13018/BMST000059
PDB file: bmst000059
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Natural Isotopic formula weight: 131.1331600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 154.372 |
| 2 | N2 | 71.482 |
| 3 | N3 | 203.548 |
| 4 | C4 | 176.480 |
| 5 | C5 | 53.186 |
| 6 | N7 | 79.775 |
| 7 | C9 | 37.755 |
| 8 | H10 | 6.871 |
| 9 | H11 | 4.734 |
| 10 | H12 | 4.499 |
| 11 | H13 | 2.786 |
| 12 | H14 | 3.690 |
| 13 | H15 | 6.481 |
| 14 | H16 | 4.331 |
| 15 | H17 | 4.898 |
| 16 | H18 | 3.026 |
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