Citraconic Acid (C5 H6 O4)
bmst000304 Theoretical Data
Entry STAR file: bmst000304.str
Generated Data for: citraconic acid
BMRB Entry DOI: doi:10.13018/BMST000304
PDB file: bmst000304
Displaying
Natural Isotopic formula weight: 130.0987400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 142.092 |
| 2 | C2 | 135.392 |
| 3 | C3 | 171.098 |
| 4 | H6 | 7.271 |
| 5 | C7 | 169.778 |
| 6 | H10 | 6.992 |
| 7 | C11 | 18.765 |
| 8 | H12 | 7.730 |
| 9 | H13 | 3.127 |
| 10 | H14 | 3.127 |
| 11 | H15 | 4.075 |
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