Uridine 5'-Diphospho-N-Acetlyglucosamine (C17 H27 N3 O17 P2)
bmst000241 Theoretical Data
Entry STAR file: bmst000241.str
Generated Data for: Uridine 5'-Diphospho-N-Acetlyglucosamine
BMRB Entry DOI: doi:10.13018/BMST000241
PDB file: bmst000241
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Natural Isotopic formula weight: 607.3537020000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 25.088 |
| 2 | C2 | 109.245 |
| 3 | C3 | 153.733 |
| 4 | C4 | 68.622 |
| 5 | C5 | 69.522 |
| 6 | C6 | 166.865 |
| 7 | C7 | 157.063 |
| 8 | C8 | 80.502 |
| 9 | C9 | 94.899 |
| 10 | C10 | 56.989 |
| 11 | C11 | 76.804 |
| 12 | C12 | 80.565 |
| 13 | C13 | 78.429 |
| 14 | C14 | 76.363 |
| 15 | C15 | 108.322 |
| 16 | C16 | 103.747 |
| 17 | C17 | 189.086 |
| 18 | N18 | 167.571 |
| 19 | N19 | 124.276 |
| 20 | N20 | 148.812 |
| 21 | P38 | -5.606 |
| 22 | P39 | -5.309 |
| 23 | H40 | 4.774 |
| 24 | H41 | 3.019 |
| 25 | H42 | 2.454 |
| 26 | H43 | 6.805 |
| 27 | H44 | 8.342 |
| 28 | H45 | 4.987 |
| 29 | H46 | 5.240 |
| 30 | H47 | 4.845 |
| 31 | H48 | 6.054 |
| 32 | H49 | 4.626 |
| 33 | H50 | 5.194 |
| 34 | H51 | 4.990 |
| 35 | H52 | 4.517 |
| 36 | H53 | 4.978 |
| 37 | H54 | 4.131 |
| 38 | H55 | 6.658 |
| 39 | H56 | 6.379 |
| 40 | H57 | 5.483 |
| 41 | H58 | 7.281 |
| 42 | H59 | 4.960 |
| 43 | H60 | 0.380 |
| 44 | H61 | 2.170 |
| 45 | H62 | 0.603 |
| 46 | H63 | 1.656 |
| 47 | H64 | 0.643 |
| 48 | H65 | 8.495 |
| 49 | H66 | 5.238 |
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