UDPglucuronate (C15 H22 N2 O18 P2)
bmst000290 Theoretical Data
Entry STAR file: bmst000290.str
Generated Data for: UDPglucuronate
BMRB Entry DOI: doi:10.13018/BMST000290
PDB file: bmst000290
Displaying
Natural Isotopic formula weight: 580.2853020000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | -11.496 |
| 2 | P2 | -10.473 |
| 3 | N21 | 156.753 |
| 4 | N22 | 166.140 |
| 5 | C23 | 70.109 |
| 6 | C24 | 97.961 |
| 7 | C25 | 104.817 |
| 8 | C26 | 84.520 |
| 9 | C27 | 65.968 |
| 10 | C28 | 73.593 |
| 11 | C29 | 73.769 |
| 12 | C30 | 67.720 |
| 13 | C31 | 69.746 |
| 14 | C32 | 81.209 |
| 15 | C33 | 167.237 |
| 16 | C34 | 150.167 |
| 17 | C35 | 159.604 |
| 18 | C36 | 144.950 |
| 19 | C37 | 103.609 |
| 20 | H38 | 7.506 |
| 21 | H39 | 9.276 |
| 22 | H40 | 5.309 |
| 23 | H41 | 3.515 |
| 24 | H42 | 0.962 |
| 25 | H43 | 2.354 |
| 26 | H44 | 0.922 |
| 27 | H45 | 9.630 |
| 28 | H46 | 7.233 |
| 29 | H47 | 5.544 |
| 30 | H48 | 5.598 |
| 31 | H49 | 6.786 |
| 32 | H50 | 6.050 |
| 33 | H51 | 5.491 |
| 34 | H52 | 5.607 |
| 35 | H53 | 4.924 |
| 36 | H54 | 5.822 |
| 37 | H55 | 5.291 |
| 38 | H56 | 5.680 |
| 39 | H57 | 5.170 |
| 40 | H58 | 8.349 |
| 41 | H59 | 6.825 |
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