D-Glucuronate (C6 H10 O7)
bmst000247 Theoretical Data
Entry STAR file: bmst000247.str
Generated Data for: D-Glucuronate
BMRB Entry DOI: doi:10.13018/BMST000247
PDB file: bmst000247
Displaying
Natural Isotopic formula weight: 194.1394000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 80.156 |
| 2 | C2 | 78.589 |
| 3 | C3 | 106.974 |
| 4 | C5 | 80.919 |
| 5 | C6 | 76.899 |
| 6 | C7 | 182.528 |
| 7 | H14 | 4.428 |
| 8 | H15 | 4.345 |
| 9 | H16 | 5.295 |
| 10 | H17 | 4.686 |
| 11 | H18 | 5.200 |
| 12 | H19 | 6.668 |
| 13 | H20 | 2.171 |
| 14 | H21 | 1.908 |
| 15 | H22 | 1.606 |
| 16 | H23 | 2.234 |
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