D-Galacturonic Acid (C6 H10 O7)
bmst000177 Theoretical Data
Entry STAR file: bmst000177.str
Generated Data for: D-Galacturonic Acid
BMRB Entry DOI: doi:10.13018/BMST000177
PDB file: bmst000177
Displaying
Natural Isotopic formula weight: 194.1394000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 81.430 |
| 2 | C2 | 74.870 |
| 3 | C4 | 183.683 |
| 4 | C5 | 78.758 |
| 5 | C7 | 107.076 |
| 6 | C10 | 75.032 |
| 7 | H14 | 4.593 |
| 8 | H15 | 4.611 |
| 9 | H16 | 4.348 |
| 10 | H17 | 2.930 |
| 11 | H18 | 5.118 |
| 12 | H19 | 6.833 |
| 13 | H20 | 4.989 |
| 14 | H21 | 0.877 |
| 15 | H22 | 2.301 |
| 16 | H23 | 1.582 |
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