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 ID | Atom ID | Value |
|---|---|---|
| 1 | C5 | 44.082 |
| 2 | C6 | 169.022 |
| 3 | C7 | 214.670 |
| 4 | C8 | 166.401 |
| 5 | C9 | 125.789 |
| 6 | C10 | 120.542 |
| 7 | C11 | 122.739 |
| 8 | C12 | 139.847 |
| 9 | C13 | 140.825 |
| 10 | H14 | 10.602 |
| 11 | H15 | 4.530 |
| 12 | H16 | 5.733 |
| 13 | H17 | 4.426 |
| 14 | H18 | 7.481 |
| 15 | H19 | 8.115 |
| 16 | H20 | 8.986 |
| 17 | H21 | 8.595 |
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