Citrate (C6 H8 O7)
bmst000057 Theoretical Data
Entry STAR file: bmst000057.str
Generated Data for: citrate
BMRB Entry DOI: doi:10.13018/BMST000057
PDB file: bmst000057
Displaying
Natural Isotopic formula weight: 192.1235200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 39.533 |
| 2 | C2 | 37.308 |
| 3 | C3 | 176.465 |
| 4 | C4 | 183.128 |
| 5 | C5 | 182.676 |
| 6 | C6 | 79.063 |
| 7 | H14 | 4.127 |
| 8 | H15 | 3.292 |
| 9 | H16 | 4.262 |
| 10 | H17 | 5.557 |
| 11 | H18 | 6.778 |
| 12 | H19 | 6.864 |
| 13 | H20 | 6.665 |
| 14 | H21 | 4.851 |
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