6-Phosphogluconic Acid (C6 H13 O10 P)
bmst000165 Theoretical Data
Entry STAR file: bmst000165.str
Generated Data for: 6-Phosphogluconic acid
BMRB Entry DOI: doi:10.13018/BMST000165
PDB file: bmst000165
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Natural Isotopic formula weight: 276.1351810000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 183.554 |
| 2 | C2 | 80.518 |
| 3 | C3 | 71.264 |
| 4 | C4 | 77.881 |
| 5 | C5 | 75.220 |
| 6 | C6 | 78.274 |
| 7 | P14 | -0.924 |
| 8 | H18 | 5.171 |
| 9 | H19 | 5.626 |
| 10 | H20 | 4.245 |
| 11 | H21 | 4.921 |
| 12 | H22 | 5.253 |
| 13 | H23 | 5.677 |
| 14 | H24 | 6.681 |
| 15 | H25 | 2.589 |
| 16 | H26 | 3.559 |
| 17 | H27 | 1.928 |
| 18 | H28 | 2.356 |
| 19 | H29 | 3.686 |
| 20 | H30 | 3.554 |
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