Inosine 5'-monophosphate (C10 H13 N4 O8 P)
bmst000245 Theoretical Data
Entry STAR file: bmst000245.str
Generated Data for: Inosine 5'-monophosphate
BMRB Entry DOI: doi:10.13018/BMST000245
PDB file: bmst000245
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Natural Isotopic formula weight: 348.2059810000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 144.679 |
| 2 | C2 | 134.633 |
| 3 | C3 | 70.885 |
| 4 | C4 | 133.813 |
| 5 | C5 | 140.369 |
| 6 | C6 | 169.581 |
| 7 | C7 | 91.092 |
| 8 | C8 | 77.818 |
| 9 | C9 | 83.101 |
| 10 | C10 | 97.891 |
| 11 | N11 | 127.855 |
| 12 | N12 | 307.438 |
| 13 | N13 | 294.260 |
| 14 | N14 | 160.934 |
| 15 | P23 | 0.495 |
| 16 | H24 | 9.274 |
| 17 | H25 | 8.304 |
| 18 | H26 | 5.251 |
| 19 | H27 | 4.878 |
| 20 | H28 | 5.293 |
| 21 | H29 | 4.891 |
| 22 | H30 | 4.309 |
| 23 | H31 | 7.199 |
| 24 | H32 | 9.331 |
| 25 | H33 | 1.023 |
| 26 | H34 | 1.117 |
| 27 | H35 | 4.426 |
| 28 | H36 | 4.150 |
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