Entry STAR file: bmst000090.str
Generated Data for: 4-Hydroxycinnamic acid
BMRB Entry DOI: doi:10.13018/BMST000090
PDB file: bmst000090
Natural Isotopic formula weight: 164.1580200000
Shift ID | Atom ID | Value |
---|---|---|
1 | C1 | 134.451 |
2 | C2 | 143.808 |
3 | C3 | 120.382 |
4 | C4 | 122.165 |
5 | C5 | 154.830 |
6 | C6 | 121.327 |
7 | C7 | 132.660 |
8 | C8 | 168.894 |
9 | C9 | 179.186 |
10 | H13 | 9.122 |
11 | H14 | 8.587 |
12 | H15 | 7.541 |
13 | H16 | 8.197 |
14 | H17 | 9.093 |
15 | H18 | 7.680 |
16 | H19 | 4.846 |
17 | H20 | 6.218 |
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