D-Saccharate (C6 H10 O8)
bmst000182 Theoretical Data
Entry STAR file: bmst000182.str
Generated Data for: D-Saccharate
BMRB Entry DOI: doi:10.13018/BMST000182
PDB file: bmst000182
Displaying
Natural Isotopic formula weight: 210.1388000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C3 | 185.139 |
| 2 | C4 | 82.219 |
| 3 | C6 | 77.811 |
| 4 | C8 | 82.970 |
| 5 | C11 | 85.309 |
| 6 | C12 | 190.660 |
| 7 | H15 | 6.253 |
| 8 | H16 | 4.972 |
| 9 | H17 | 2.844 |
| 10 | H18 | 5.022 |
| 11 | H19 | 3.844 |
| 12 | H20 | 4.426 |
| 13 | H21 | 2.658 |
| 14 | H22 | 0.693 |
| 15 | H23 | 5.166 |
| 16 | H24 | 7.425 |
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