Homovanillic Acid (C9 H10 O4)
bmst000317 Theoretical Data
Entry STAR file: bmst000317.str
Generated Data for: homovanillic acid
BMRB Entry DOI: doi:10.13018/BMST000317
PDB file: bmst000317
Displaying
Natural Isotopic formula weight: 182.1733000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 57.017 |
| 2 | C2 | 125.863 |
| 3 | C3 | 114.299 |
| 4 | C4 | 130.537 |
| 5 | C5 | 37.872 |
| 6 | C6 | 125.221 |
| 7 | C7 | 153.710 |
| 8 | C8 | 150.872 |
| 9 | C9 | 175.787 |
| 10 | H14 | 5.227 |
| 11 | H15 | 4.363 |
| 12 | H16 | 5.642 |
| 13 | H17 | 7.904 |
| 14 | H18 | 7.292 |
| 15 | H19 | 8.621 |
| 16 | H20 | 4.674 |
| 17 | H21 | 4.323 |
| 18 | H22 | 4.206 |
| 19 | H23 | 6.383 |
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