N-Acetylneuraminic Acid (C11 H19 N O9)
bmst000276 Theoretical Data
Entry STAR file: bmst000276.str
Generated Data for: N-Acetylneuraminic acid
BMRB Entry DOI: doi:10.13018/BMST000276
PDB file: bmst000276
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Natural Isotopic formula weight: 309.2698600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 72.109 |
| 2 | C2 | 47.692 |
| 3 | C4 | 70.001 |
| 4 | C5 | 68.819 |
| 5 | N6 | 124.984 |
| 6 | C7 | 97.139 |
| 7 | C8 | 69.625 |
| 8 | C10 | 38.829 |
| 9 | C12 | 166.614 |
| 10 | C13 | 178.223 |
| 11 | C15 | 67.518 |
| 12 | C17 | 21.443 |
| 13 | H22 | 5.199 |
| 14 | H23 | 5.663 |
| 15 | H24 | 4.504 |
| 16 | H25 | 4.928 |
| 17 | H26 | 4.741 |
| 18 | H27 | 4.734 |
| 19 | H28 | 1.972 |
| 20 | H29 | 2.578 |
| 21 | H30 | 3.221 |
| 22 | H31 | 0.085 |
| 23 | H32 | 4.084 |
| 24 | H33 | 4.423 |
| 25 | H34 | 5.185 |
| 26 | H35 | 2.720 |
| 27 | H36 | 3.056 |
| 28 | H37 | 3.417 |
| 29 | H38 | 2.539 |
| 30 | H39 | 6.788 |
| 31 | H40 | 0.299 |
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