Propionic Acid (C3 H6 O2)

bmst000334 Theoretical Data

Entry STAR file: bmst000334.str
Generated Data for: Propionic acid
BMRB Entry DOI: doi:10.13018/BMST000334
PDB file: bmst000334

Displaying

Natural Isotopic formula weight: 74.0785400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1176.909
2C226.839
3C39.540
4H63.535
5H73.031
6H82.181
7H92.645
8H102.350
9H116.247

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