D-Glucosamine 6-phosphate (C6 H14 N O8 P)
bmst000178 Theoretical Data
Entry STAR file: bmst000178.str
Generated Data for: D-Glucosamine 6-phosphate
BMRB Entry DOI: doi:10.13018/BMST000178
PDB file: bmst000178
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Natural Isotopic formula weight: 259.1510210000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 96.534 |
| 2 | C2 | 58.511 |
| 3 | C3 | 77.862 |
| 4 | C4 | 68.663 |
| 5 | C5 | 85.182 |
| 6 | C6 | 66.043 |
| 7 | N8 | 30.737 |
| 8 | P13 | -0.684 |
| 9 | H17 | 6.537 |
| 10 | H18 | 3.624 |
| 11 | H19 | 4.877 |
| 12 | H20 | 4.468 |
| 13 | H21 | 5.771 |
| 14 | H22 | 4.988 |
| 15 | H23 | 6.238 |
| 16 | H24 | 2.605 |
| 17 | H25 | 0.888 |
| 18 | H26 | 2.829 |
| 19 | H27 | 0.507 |
| 20 | H28 | 6.171 |
| 21 | H29 | 3.686 |
| 22 | H30 | 8.092 |
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