3-(4-Hydroxyphenyl)pyruvate (C9 H8 O4)

bmst000209 Theoretical Data

Entry STAR file: bmst000209.str
Generated Data for: 3-(4-Hydroxyphenyl)pyruvate
BMRB Entry DOI: doi:10.13018/BMST000209
PDB file: bmst000209

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Natural Isotopic formula weight: 180.1574200000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C544.082
2C6169.022
3C7214.670
4C8166.401
5C9125.789
6C10120.542
7C11122.739
8C12139.847
9C13140.825
10H1410.602
11H154.530
12H165.733
13H174.426
14H187.481
15H198.115
16H208.986
17H218.595

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