Maleic Acid (C4 H4 O4)
bmst000323 Theoretical Data
Entry STAR file: bmst000323.str
Generated Data for: Maleic Acid
BMRB Entry DOI: doi:10.13018/BMST000323
PDB file: bmst000323
Displaying
Natural Isotopic formula weight: 116.0721600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 139.408 |
| 2 | C2 | 139.408 |
| 3 | C3 | 165.308 |
| 4 | C4 | 165.308 |
| 5 | H9 | 7.728 |
| 6 | H10 | 7.728 |
| 7 | H11 | 6.636 |
| 8 | H12 | 6.636 |
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