N-Acetyl-D-glucosamine 6-phosphate (C8 H16 N O9 P)
bmst000200 Theoretical Data
Entry STAR file: bmst000200.str
Generated Data for: N-Acetyl-D-glucosamine 6-phosphate
BMRB Entry DOI: doi:10.13018/BMST000200
PDB file: bmst000200
Displaying
Natural Isotopic formula weight: 301.1877010000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 23.267 |
| 2 | C2 | 182.167 |
| 3 | N4 | 128.812 |
| 4 | C5 | 57.193 |
| 5 | C6 | 79.081 |
| 6 | C7 | 76.019 |
| 7 | C8 | 85.150 |
| 8 | C10 | 99.953 |
| 9 | C12 | 66.812 |
| 10 | P14 | 1.125 |
| 11 | H20 | 3.377 |
| 12 | H21 | 3.331 |
| 13 | H22 | 2.633 |
| 14 | H23 | 5.835 |
| 15 | H24 | 5.164 |
| 16 | H25 | 4.189 |
| 17 | H26 | 4.374 |
| 18 | H27 | 5.026 |
| 19 | H28 | 6.152 |
| 20 | H29 | 2.056 |
| 21 | H30 | 5.432 |
| 22 | H31 | 4.653 |
| 23 | H32 | 3.419 |
| 24 | H33 | 3.662 |
| 25 | H34 | 0.264 |
| 26 | H35 | 5.503 |
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