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 IDAtom IDValue
1C166.049
2C3203.872
3C566.049
4H75.307
5H85.305
6H9-0.142
7H105.308
8H115.304
9H12-0.142

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