Alpha-D-Glucose 1,6-bisphosphate (C6 H14 O12 P2)
bmst000296 Theoretical Data
Entry STAR file: bmst000296.str
Generated Data for: alpha-D-Glucose 1,6-bisphosphate
BMRB Entry DOI: doi:10.13018/BMST000296
PDB file: bmst000296
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Natural Isotopic formula weight: 340.1156820000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 92.994 |
| 2 | C2 | 70.447 |
| 3 | C3 | 71.021 |
| 4 | C4 | 68.992 |
| 5 | C5 | 84.756 |
| 6 | C6 | 63.291 |
| 7 | P13 | 5.764 |
| 8 | P17 | 11.226 |
| 9 | H21 | 6.247 |
| 10 | H22 | 4.288 |
| 11 | H23 | 5.011 |
| 12 | H24 | 4.626 |
| 13 | H25 | 4.986 |
| 14 | H26 | 4.843 |
| 15 | H27 | 6.134 |
| 16 | H28 | 3.580 |
| 17 | H29 | 0.458 |
| 18 | H30 | 0.671 |
| 19 | H31 | 11.616 |
| 20 | H32 | 3.881 |
| 21 | H33 | 3.916 |
| 22 | H34 | 10.831 |
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