3-hydroxybutyrate (C4 H8 O3)
bmst000159 Theoretical Data
Entry STAR file: bmst000159.str
Generated Data for: 3-hydroxybutyrate
BMRB Entry DOI: doi:10.13018/BMST000159
PDB file: bmst000159
Displaying
Natural Isotopic formula weight: 104.1045200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 69.149 |
| 2 | C2 | 42.479 |
| 3 | C3 | 184.838 |
| 4 | C6 | 23.749 |
| 5 | H8 | 5.499 |
| 6 | H9 | 3.199 |
| 7 | H10 | 3.675 |
| 8 | H11 | 6.480 |
| 9 | H12 | 2.142 |
| 10 | H13 | 2.128 |
| 11 | H14 | 2.435 |
| 12 | H15 | 0.228 |
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