Myo-inositol (C6 H12 O6)
bmst000109 Theoretical Data
Entry STAR file: bmst000109.str
Generated Data for: myo-inositol
BMRB Entry DOI: doi:10.13018/BMST000109
PDB file: bmst000109
Displaying
Natural Isotopic formula weight: 180.1558800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 69.755 |
| 2 | C2 | 73.175 |
| 3 | C3 | 74.186 |
| 4 | C4 | 72.714 |
| 5 | C5 | 73.418 |
| 6 | C6 | 74.489 |
| 7 | H13 | 3.994 |
| 8 | H14 | 3.602 |
| 9 | H15 | 4.768 |
| 10 | H16 | 3.786 |
| 11 | H17 | 3.747 |
| 12 | H18 | 4.150 |
| 13 | H19 | 2.168 |
| 14 | H20 | 2.137 |
| 15 | H21 | 1.791 |
| 16 | H22 | -0.246 |
| 17 | H23 | -0.151 |
| 18 | H24 | 1.689 |
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