(C6 H6 O7)
bmst000279 Theoretical Data
Entry STAR file: bmst000279.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000279
PDB file: bmst000279
Displaying
Natural Isotopic formula weight: 190.1076400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C8 | 53.462 |
| 2 | C9 | 36.515 |
| 3 | C10 | 169.419 |
| 4 | C11 | 172.700 |
| 5 | C12 | 161.869 |
| 6 | C13 | 201.399 |
| 7 | H14 | 6.605 |
| 8 | H15 | 6.900 |
| 9 | H16 | 10.726 |
| 10 | H17 | 4.297 |
| 11 | H18 | 3.360 |
| 12 | H19 | 5.780 |
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