Dihydroxyacetone (C3 H6 O3)
bmst000309 Theoretical Data
Entry STAR file: bmst000309.str
Generated Data for: Dihydroxyacetone
BMRB Entry DOI: doi:10.13018/BMST000309
PDB file: bmst000309
Displaying
Natural Isotopic formula weight: 90.0779400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 66.049 |
| 2 | C3 | 203.872 |
| 3 | C5 | 66.049 |
| 4 | H7 | 5.307 |
| 5 | H8 | 5.305 |
| 6 | H9 | -0.142 |
| 7 | H10 | 5.308 |
| 8 | H11 | 5.304 |
| 9 | H12 | -0.142 |
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