Entry STAR file: bmst000334.str
Generated Data for: Propionic acid
BMRB Entry DOI: doi:10.13018/BMST000334
PDB file: bmst000334
Natural Isotopic formula weight: 74.0785400000
Shift ID | Atom ID | Value |
---|---|---|
1 | C1 | 176.909 |
2 | C2 | 26.839 |
3 | C3 | 9.540 |
4 | H6 | 3.535 |
5 | H7 | 3.031 |
6 | H8 | 2.181 |
7 | H9 | 2.645 |
8 | H10 | 2.350 |
9 | H11 | 6.247 |
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