D-(-)-3-phosphoglyceric Acid (C3 H7 O7 P)

bmst000170 Theoretical Data

Entry STAR file: bmst000170.str
Generated Data for: D-(-)-3-phosphoglyceric acid
BMRB Entry DOI: doi:10.13018/BMST000170
PDB file: bmst000170

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Natural Isotopic formula weight: 186.0572410000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C2182.989
2C475.090
3C669.160
4P82.551
5H126.880
6H135.198
7H144.006
8H154.770
9H165.072
10H177.892
11H183.716

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