Gluconic Acid (C6 H12 O7)
bmst000076 Theoretical Data
Entry STAR file: bmst000076.str
Generated Data for: gluconic acid
BMRB Entry DOI: doi:10.13018/BMST000076
PDB file: bmst000076
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Natural Isotopic formula weight: 196.1552800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 183.544 |
| 2 | C2 | 72.053 |
| 3 | C3 | 66.275 |
| 4 | C4 | 75.606 |
| 5 | C5 | 70.124 |
| 6 | C6 | 67.281 |
| 7 | H14 | 4.960 |
| 8 | H15 | 5.360 |
| 9 | H16 | 4.021 |
| 10 | H17 | 4.919 |
| 11 | H18 | 4.472 |
| 12 | H19 | 5.214 |
| 13 | H20 | 6.964 |
| 14 | H21 | 3.369 |
| 15 | H22 | 3.515 |
| 16 | H23 | 1.688 |
| 17 | H24 | 2.758 |
| 18 | H25 | 0.325 |
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