Pyridoxal-5-phosphate (C8 H10 N O6 P)
bmst000127 Theoretical Data
Entry STAR file: bmst000127.str
Generated Data for: pyridoxal-5-phosphate
BMRB Entry DOI: doi:10.13018/BMST000127
PDB file: bmst000127
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Natural Isotopic formula weight: 247.1418610000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 20.096 |
| 2 | C2 | 140.971 |
| 3 | C3 | 64.508 |
| 4 | C4 | 206.697 |
| 5 | C5 | 158.635 |
| 6 | C6 | 126.610 |
| 7 | C7 | 121.027 |
| 8 | C8 | 158.703 |
| 9 | N9 | 380.039 |
| 10 | P16 | 6.309 |
| 11 | H17 | 3.627 |
| 12 | H18 | 3.985 |
| 13 | H19 | 4.016 |
| 14 | H20 | 9.677 |
| 15 | H21 | 6.017 |
| 16 | H22 | 6.507 |
| 17 | H23 | 12.184 |
| 18 | H24 | 14.316 |
| 19 | H25 | 4.033 |
| 20 | H26 | 3.825 |
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