Adonitol (C5 H12 O5)

bmst000009 Theoretical Data

Entry STAR file: bmst000009.str
Generated Data for: adonitol
BMRB Entry DOI: doi:10.13018/BMST000009
PDB file: bmst000009

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Natural Isotopic formula weight: 152.1457800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C670.283
2C771.689
3C873.639
4C968.935
5C1063.705
6H113.186
7H123.280
8H133.219
9H140.497
10H150.013
11H163.844
12H174.695
13H184.614
14H194.275
15H204.866
16H214.652
17H224.134

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