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

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Natural Isotopic formula weight: 180.1558800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C169.755
2C273.175
3C374.186
4C472.714
5C573.418
6C674.489
7H133.994
8H143.602
9H154.768
10H163.786
11H173.747
12H184.150
13H192.168
14H202.137
15H211.791
16H22-0.246
17H23-0.151
18H241.689

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