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
Displaying
Natural Isotopic formula weight: 90.0348800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 156.980 |
| 2 | C4 | 157.576 |
| 3 | H7 | 9.585 |
| 4 | H8 | 7.103 |
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