L-Gulonolactone (C6 H10 O6)
bmst000190 Theoretical Data
Entry STAR file: bmst000190.str
Generated Data for: L-Gulonolactone
BMRB Entry DOI: doi:10.13018/BMST000190
PDB file: bmst000190
Displaying
Natural Isotopic formula weight: 178.1400000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 87.288 |
| 2 | C2 | 71.863 |
| 3 | C4 | 72.361 |
| 4 | C5 | 67.131 |
| 5 | C7 | 191.080 |
| 6 | C8 | 67.782 |
| 7 | H13 | 5.329 |
| 8 | H14 | 5.505 |
| 9 | H15 | 5.188 |
| 10 | H16 | 4.859 |
| 11 | H17 | 3.895 |
| 12 | H18 | 4.673 |
| 13 | H19 | 4.802 |
| 14 | H20 | 3.100 |
| 15 | H21 | 1.219 |
| 16 | H22 | 0.581 |
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