Acetyl Phosphate (C2 H5 O5 P)

bmst000216 Theoretical Data

Entry STAR file: bmst000216.str
Generated Data for: Acetyl phosphate
BMRB Entry DOI: doi:10.13018/BMST000216
PDB file: bmst000216

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Natural Isotopic formula weight: 140.0318610000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1P12.037
2C722.316
3C8172.303
4H94.137
5H104.018
6H113.583
7H123.076
8H134.138

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