Isethionic Acid (C2 H6 O4 S)
bmst000319 Theoretical Data
Entry STAR file: bmst000319.str
Generated Data for: Isethionic acid
BMRB Entry DOI: doi:10.13018/BMST000319
PDB file: bmst000319
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Natural Isotopic formula weight: 126.1316400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 57.557 |
| 2 | C2 | 51.954 |
| 3 | H8 | 5.063 |
| 4 | H9 | 4.891 |
| 5 | H10 | 4.018 |
| 6 | H11 | 4.255 |
| 7 | H12 | 0.076 |
| 8 | H13 | 5.102 |
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