Prephenic Acid (C10 H10 O6)
bmst000123 Theoretical Data
Entry STAR file: bmst000123.str
Generated Data for: prephenic acid
BMRB Entry DOI: doi:10.13018/BMST000123
PDB file: bmst000123
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Natural Isotopic formula weight: 226.1828000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 46.450 |
| 2 | C2 | 127.753 |
| 3 | C3 | 136.773 |
| 4 | C4 | 65.672 |
| 5 | C5 | 137.808 |
| 6 | C6 | 127.261 |
| 7 | C7 | 176.516 |
| 8 | C8 | 48.281 |
| 9 | C9 | 197.677 |
| 10 | C10 | 160.256 |
| 11 | H17 | 0.269 |
| 12 | H18 | 7.512 |
| 13 | H19 | 7.326 |
| 14 | H20 | 6.137 |
| 15 | H21 | 7.736 |
| 16 | H22 | 7.406 |
| 17 | H23 | 4.687 |
| 18 | H24 | 4.209 |
| 19 | H25 | 6.512 |
| 20 | H26 | 6.902 |
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