L-Glutathione Reduced (C10 H17 N3 O6 S)
bmst000189 Theoretical Data
Entry STAR file: bmst000189.str
Generated Data for: L-Glutathione reduced
BMRB Entry DOI: doi:10.13018/BMST000189
PDB file: bmst000189
Displaying
Natural Isotopic formula weight: 307.3234800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 39.181 |
| 2 | C2 | 59.853 |
| 3 | C3 | 187.984 |
| 4 | C6 | 32.184 |
| 5 | C7 | 36.672 |
| 6 | C8 | 178.983 |
| 7 | N10 | 124.590 |
| 8 | C11 | 58.593 |
| 9 | C12 | 179.321 |
| 10 | C14 | 29.246 |
| 11 | N16 | 111.972 |
| 12 | C17 | 42.555 |
| 13 | C18 | 182.383 |
| 14 | H21 | 2.307 |
| 15 | H22 | 0.889 |
| 16 | H23 | 4.287 |
| 17 | H24 | 6.520 |
| 18 | H25 | 3.283 |
| 19 | H26 | 3.012 |
| 20 | H27 | 3.120 |
| 21 | H28 | 3.682 |
| 22 | H29 | 7.443 |
| 23 | H30 | 4.641 |
| 24 | H31 | 4.401 |
| 25 | H32 | 3.204 |
| 26 | H33 | 7.651 |
| 27 | H34 | 4.560 |
| 28 | H35 | 6.087 |
| 29 | H36 | 6.486 |
| 30 | H37 | 4.121 |
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