Benzoate (C7 H6 O2)
bmst000217 Theoretical Data
Entry STAR file: bmst000217.str
Generated Data for: Benzoate
BMRB Entry DOI: doi:10.13018/BMST000217
PDB file: bmst000217
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Natural Isotopic formula weight: 122.1213400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C3 | 175.835 |
| 2 | C4 | 139.197 |
| 3 | C5 | 130.429 |
| 4 | C6 | 139.250 |
| 5 | C7 | 135.174 |
| 6 | C8 | 136.977 |
| 7 | C9 | 139.842 |
| 8 | H10 | 7.719 |
| 9 | H11 | 8.499 |
| 10 | H12 | 9.556 |
| 11 | H13 | 8.675 |
| 12 | H14 | 8.812 |
| 13 | H15 | 8.771 |
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