D-Xylonate (C5 H10 O6)

bmst000183 Theoretical Data

Entry STAR file: bmst000183.str
Generated Data for: D-Xylonate
BMRB Entry DOI: doi:10.13018/BMST000183
PDB file: bmst000183

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Natural Isotopic formula weight: 166.1293000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C170.751
2C277.710
3C369.519
4C5184.078
5C767.609
6H124.879
7H135.220
8H145.301
9H152.572
10H161.195
11H174.699
12H184.788
13H193.169
14H206.502
15H210.499

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