D-Galactono-1,4-lactone (C6 H10 O6)
bmst000312 Theoretical Data
Entry STAR file: bmst000312.str
Generated Data for: D-Galactono-1,4-lactone
BMRB Entry DOI: doi:10.13018/BMST000312
PDB file: bmst000312
Displaying
Natural Isotopic formula weight: 178.1400000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 85.308 |
| 2 | C2 | 74.622 |
| 3 | C4 | 65.798 |
| 4 | C5 | 76.426 |
| 5 | C7 | 179.967 |
| 6 | C8 | 66.854 |
| 7 | H13 | 5.385 |
| 8 | H14 | 5.505 |
| 9 | H15 | 5.839 |
| 10 | H16 | 4.702 |
| 11 | H17 | 0.663 |
| 12 | H18 | 4.622 |
| 13 | H19 | 5.186 |
| 14 | H20 | 2.773 |
| 15 | H21 | 0.924 |
| 16 | H22 | 0.436 |
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