FMN (C17 H21 N4 O9 P)
bmst000233 Theoretical Data
Entry STAR file: bmst000233.str
Generated Data for: FMN
BMRB Entry DOI: doi:10.13018/BMST000233
PDB file: bmst000233
Displaying
Natural Isotopic formula weight: 456.3438010000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | 6.666 |
| 2 | N11 | 161.652 |
| 3 | N12 | 166.953 |
| 4 | N13 | 215.217 |
| 5 | N14 | 385.527 |
| 6 | C15 | 76.550 |
| 7 | C16 | 82.296 |
| 8 | C17 | 83.133 |
| 9 | C18 | 74.681 |
| 10 | C19 | 55.393 |
| 11 | C20 | 23.571 |
| 12 | C21 | 21.493 |
| 13 | C22 | 159.182 |
| 14 | C23 | 154.013 |
| 15 | C24 | 166.027 |
| 16 | C25 | 147.617 |
| 17 | C26 | 138.174 |
| 18 | C27 | 142.258 |
| 19 | C28 | 155.597 |
| 20 | C29 | 142.143 |
| 21 | C30 | 125.899 |
| 22 | C31 | 142.975 |
| 23 | H32 | 3.793 |
| 24 | H33 | 3.805 |
| 25 | H34 | 5.263 |
| 26 | H35 | 2.666 |
| 27 | H36 | 4.015 |
| 28 | H37 | 7.793 |
| 29 | H38 | 4.487 |
| 30 | H39 | 4.900 |
| 31 | H40 | 4.968 |
| 32 | H41 | 5.300 |
| 33 | H42 | 5.942 |
| 34 | H43 | 6.520 |
| 35 | H44 | 5.183 |
| 36 | H45 | 3.672 |
| 37 | H46 | 3.519 |
| 38 | H47 | 3.659 |
| 39 | H48 | 3.582 |
| 40 | H49 | 3.432 |
| 41 | H50 | 3.551 |
| 42 | H51 | 9.385 |
| 43 | H52 | 9.236 |
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