Acetic Acid (C2 H4 O2)
bmst000204 Theoretical Data
Entry STAR file: bmst000204.str
Generated Data for: Acetic Acid
BMRB Entry DOI: doi:10.13018/BMST000204
PDB file: bmst000204
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Natural Isotopic formula weight: 60.0519600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 175.749 |
| 2 | C4 | 23.419 |
| 3 | H5 | 6.653 |
| 4 | H6 | 3.573 |
| 5 | H7 | 3.573 |
| 6 | H8 | 2.352 |
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