O-succinyl-L-homoserine (C8 H13 N O6)
bmst000119 Theoretical Data
Entry STAR file: bmst000119.str
Generated Data for: O-succinyl-L-homoserine
BMRB Entry DOI: doi:10.13018/BMST000119
PDB file: bmst000119
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Natural Isotopic formula weight: 219.1919200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 177.762 |
| 2 | C3 | 28.127 |
| 3 | C5 | 62.635 |
| 4 | C6 | 26.092 |
| 5 | C7 | 30.931 |
| 6 | C8 | 177.175 |
| 7 | C9 | 50.296 |
| 8 | C12 | 182.185 |
| 9 | N13 | 33.726 |
| 10 | H16 | 3.568 |
| 11 | H17 | 4.032 |
| 12 | H18 | 5.846 |
| 13 | H19 | 5.885 |
| 14 | H20 | 3.553 |
| 15 | H21 | 4.174 |
| 16 | H22 | 3.218 |
| 17 | H23 | 2.563 |
| 18 | H24 | 4.214 |
| 19 | H25 | 6.458 |
| 20 | H26 | 1.250 |
| 21 | H27 | 1.621 |
| 22 | H28 | 6.429 |
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