N-Acetyl-D-mannosamine (C8 H15 N O6)
bmst000110 Theoretical Data
Entry STAR file: bmst000110.str
Generated Data for: N-Acetyl-D-mannosamine
BMRB Entry DOI: doi:10.13018/BMST000110
PDB file: bmst000110
Displaying
Natural Isotopic formula weight: 221.2078000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 46.290 |
| 2 | C2 | 75.291 |
| 3 | C3 | 92.360 |
| 4 | N4 | 120.783 |
| 5 | C5 | 68.704 |
| 6 | C9 | 164.786 |
| 7 | C10 | 80.074 |
| 8 | C12 | 21.408 |
| 9 | C14 | 58.692 |
| 10 | H16 | 5.166 |
| 11 | H17 | 4.663 |
| 12 | H18 | 6.380 |
| 13 | H19 | 6.226 |
| 14 | H20 | 3.968 |
| 15 | H21 | 0.408 |
| 16 | H22 | 1.604 |
| 17 | H23 | 5.368 |
| 18 | H24 | 2.232 |
| 19 | H25 | 3.141 |
| 20 | H26 | 3.382 |
| 21 | H27 | 2.340 |
| 22 | H28 | 4.191 |
| 23 | H29 | 5.923 |
| 24 | H30 | -0.038 |
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