Homogentisic Acid (C8 H8 O4)
bmst000316 Theoretical Data
Entry STAR file: bmst000316.str
Generated Data for: homogentisic acid
BMRB Entry DOI: doi:10.13018/BMST000316
PDB file: bmst000316
Displaying
Natural Isotopic formula weight: 168.1467200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 115.764 |
| 2 | C2 | 115.207 |
| 3 | C3 | 118.615 |
| 4 | C4 | 35.399 |
| 5 | C5 | 151.758 |
| 6 | C6 | 150.688 |
| 7 | C7 | 122.360 |
| 8 | C8 | 175.619 |
| 9 | H13 | 7.905 |
| 10 | H14 | 7.410 |
| 11 | H15 | 7.266 |
| 12 | H16 | 4.048 |
| 13 | H17 | 4.968 |
| 14 | H18 | 4.028 |
| 15 | H19 | 4.278 |
| 16 | H20 | 6.348 |
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