D-Glyceraldehyde (C3 H6 O3)

bmst000227 Theoretical Data

Entry STAR file: bmst000227.str
Generated Data for: D-Glyceraldehyde
BMRB Entry DOI: doi:10.13018/BMST000227
PDB file: bmst000227

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Natural Isotopic formula weight: 90.0779400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C485.022
2C568.401
3C6219.930
4H73.624
5H80.444
6H95.549
7H105.138
8H114.644
9H1211.007

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