Itaconic Acid (C5 H6 O4)
bmst000321 Theoretical Data
Entry STAR file: bmst000321.str
Generated Data for: itaconic acid
BMRB Entry DOI: doi:10.13018/BMST000321
PDB file: bmst000321
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Natural Isotopic formula weight: 130.0987400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 132.902 |
| 2 | C2 | 169.701 |
| 3 | C3 | 176.179 |
| 4 | C4 | 30.036 |
| 5 | C6 | 138.304 |
| 6 | H10 | 4.413 |
| 7 | H11 | 4.409 |
| 8 | H12 | 9.331 |
| 9 | H13 | 8.861 |
| 10 | H14 | 6.340 |
| 11 | H15 | 6.604 |
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