4-hydroxy-benzoic Acid (C7 H6 O3)
bmst000089 Theoretical Data
Entry STAR file: bmst000089.str
Generated Data for: 4-hydroxy-benzoic acid
BMRB Entry DOI: doi:10.13018/BMST000089
PDB file: bmst000089
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Natural Isotopic formula weight: 138.1207400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 139.626 |
| 2 | C2 | 141.849 |
| 3 | C3 | 119.116 |
| 4 | C4 | 122.048 |
| 5 | C5 | 127.676 |
| 6 | C6 | 170.747 |
| 7 | C7 | 177.419 |
| 8 | H11 | 9.358 |
| 9 | H12 | 9.675 |
| 10 | H13 | 7.469 |
| 11 | H14 | 8.248 |
| 12 | H15 | 4.900 |
| 13 | H16 | 6.320 |
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