L(-)-Glutathione, Oxidized (C20 H32 N6 O12 S2)
bmst000188 Theoretical Data
Entry STAR file: bmst000188.str
Generated Data for: L(-)-Glutathione, oxidized
BMRB Entry DOI: doi:10.13018/BMST000188
PDB file: bmst000188
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Natural Isotopic formula weight: 612.6310800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 39.047 |
| 2 | C2 | 59.691 |
| 3 | C3 | 188.020 |
| 4 | C6 | 32.313 |
| 5 | C7 | 36.709 |
| 6 | C8 | 178.530 |
| 7 | N10 | 123.284 |
| 8 | C11 | 53.171 |
| 9 | C12 | 176.984 |
| 10 | C14 | 42.683 |
| 11 | N16 | 116.589 |
| 12 | C17 | 44.168 |
| 13 | C18 | 180.938 |
| 14 | N21 | 122.621 |
| 15 | C22 | 42.320 |
| 16 | C23 | 181.904 |
| 17 | C26 | 181.308 |
| 18 | C28 | 53.320 |
| 19 | N29 | 131.609 |
| 20 | C30 | 40.222 |
| 21 | C32 | 55.301 |
| 22 | C33 | 190.328 |
| 23 | N36 | 32.900 |
| 24 | C37 | 30.077 |
| 25 | C38 | 35.741 |
| 26 | C39 | 184.656 |
| 27 | H41 | 2.302 |
| 28 | H42 | 0.892 |
| 29 | H43 | 4.306 |
| 30 | H44 | 6.522 |
| 31 | H45 | 3.272 |
| 32 | H46 | 3.013 |
| 33 | H47 | 3.113 |
| 34 | H48 | 3.670 |
| 35 | H49 | 7.448 |
| 36 | H50 | 4.624 |
| 37 | H51 | 5.018 |
| 38 | H52 | 3.271 |
| 39 | H53 | 6.901 |
| 40 | H54 | 4.222 |
| 41 | H55 | 6.345 |
| 42 | H56 | 11.067 |
| 43 | H57 | 9.201 |
| 44 | H58 | 4.500 |
| 45 | H59 | 6.047 |
| 46 | H60 | 6.490 |
| 47 | H61 | 5.273 |
| 48 | H62 | 5.840 |
| 49 | H63 | 4.204 |
| 50 | H64 | 3.738 |
| 51 | H65 | 4.132 |
| 52 | H66 | 6.526 |
| 53 | H67 | 1.314 |
| 54 | H68 | 1.691 |
| 55 | H69 | 2.898 |
| 56 | H70 | 3.276 |
| 57 | H71 | 2.917 |
| 58 | H72 | 4.837 |
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