Muco-inositol (C6 H12 O6)
bmst000108 Theoretical Data
Entry STAR file: bmst000108.str
Generated Data for: muco-inositol
BMRB Entry DOI: doi:10.13018/BMST000108
PDB file: bmst000108
Displaying
Natural Isotopic formula weight: 180.1558800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 71.014 |
| 2 | C2 | 70.746 |
| 3 | C3 | 69.989 |
| 4 | C4 | 75.023 |
| 5 | C5 | 72.732 |
| 6 | C6 | 70.198 |
| 7 | H13 | 4.331 |
| 8 | H14 | 4.839 |
| 9 | H15 | 4.368 |
| 10 | H16 | 4.353 |
| 11 | H17 | 5.313 |
| 12 | H18 | 5.059 |
| 13 | H19 | 2.326 |
| 14 | H20 | 2.974 |
| 15 | H21 | 2.145 |
| 16 | H22 | 0.201 |
| 17 | H23 | 2.308 |
| 18 | H24 | 3.535 |
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