Oxalate (C2 H2 O4)

bmst000329 Theoretical Data

Entry STAR file: bmst000329.str
Generated Data for: oxalate
BMRB Entry DOI: doi:10.13018/BMST000329
PDB file: bmst000329

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Natural Isotopic formula weight: 90.0348800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1156.980
2C4157.576
3H79.585
4H87.103

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