N-acetyl-D-glucosamine (C8 H15 N O6)
bmst000198 Theoretical Data
Entry STAR file: bmst000198.str
Generated Data for: N-acetyl-D-glucosamine
BMRB Entry DOI: doi:10.13018/BMST000198
PDB file: bmst000198
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Natural Isotopic formula weight: 221.2078000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 104.367 |
| 2 | C2 | 65.395 |
| 3 | C3 | 75.289 |
| 4 | C4 | 74.752 |
| 5 | C5 | 82.792 |
| 6 | C6 | 68.389 |
| 7 | C7 | 176.795 |
| 8 | C8 | 25.009 |
| 9 | N9 | 129.906 |
| 10 | H16 | 5.361 |
| 11 | H17 | 3.660 |
| 12 | H18 | 4.205 |
| 13 | H19 | 4.183 |
| 14 | H20 | 4.449 |
| 15 | H21 | 4.896 |
| 16 | H22 | 5.234 |
| 17 | H23 | 3.373 |
| 18 | H24 | 3.434 |
| 19 | H25 | 2.558 |
| 20 | H26 | 6.209 |
| 21 | H27 | 2.242 |
| 22 | H28 | 6.889 |
| 23 | H29 | 2.715 |
| 24 | H30 | -0.147 |
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