(C6 H8 O6)
bmst000185 Theoretical Data
Entry STAR file: bmst000185.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000185
PDB file: bmst000185
Displaying
Natural Isotopic formula weight: 176.1241200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 180.858 |
| 2 | C2 | 123.340 |
| 3 | C3 | 201.462 |
| 4 | C4 | 88.875 |
| 5 | C5 | 74.305 |
| 6 | C6 | 68.706 |
| 7 | H13 | 4.975 |
| 8 | H14 | 5.236 |
| 9 | H15 | 4.609 |
| 10 | H16 | 4.839 |
| 11 | H17 | 5.391 |
| 12 | H18 | 3.830 |
| 13 | H19 | 2.522 |
| 14 | H20 | 0.552 |
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