UMP (C9 H13 N2 O9 P)

bmst000291 Theoretical Data

Entry STAR file: bmst000291.str
Generated Data for: UMP
BMRB Entry DOI: doi:10.13018/BMST000291
PDB file: bmst000291

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Natural Isotopic formula weight: 324.1812810000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1P10.461
2N11155.884
3N12165.866
4C1367.208
5C14102.583
6C1587.019
7C1676.216
8C1771.711
9C18149.475
10C19159.673
11C20144.535
12C21103.339
13H223.751
14H233.929
15H241.017
16H251.153
17H267.241
18H275.422
19H285.429
20H295.825
21H304.901
22H315.232
23H325.485
24H338.281
25H346.773

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