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

Displaying

Natural Isotopic formula weight: 60.0519600000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1175.749
2C423.419
3H56.653
4H63.573
5H73.573
6H82.352

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