L-(-) Arabitol (C5 H12 O5)

bmst000271 Theoretical Data

Entry STAR file: bmst000271.str
Generated Data for: L-(-) arabitol
BMRB Entry DOI: doi:10.13018/BMST000271
PDB file: bmst000271

Displaying

Natural Isotopic formula weight: 152.1457800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C169.957
2C269.702
3C366.030
4C567.533
5C764.096
6H113.745
7H125.088
8H135.328
9H142.693
10H154.406
11H165.218
12H172.705
13H184.601
14H194.693
15H203.159
16H210.279
17H220.438

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