UDP (C9 H14 N2 O12 P2)

bmst000289 Theoretical Data

Entry STAR file: bmst000289.str
Generated Data for: UDP
BMRB Entry DOI: doi:10.13018/BMST000289
PDB file: bmst000289

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Natural Isotopic formula weight: 404.1611820000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1P18.441
2P27.905
3N15157.604
4N16166.204
5C1770.717
6C18105.432
7C1985.643
8C2074.093
9C2174.005
10C22150.311
11C23159.649
12C24144.913
13C25103.668
14H267.261
15H277.596
16H284.502
17H293.624
18H300.962
19H317.254
20H325.701
21H335.844
22H346.095
23H355.514
24H364.881
25H375.781
26H388.364
27H396.834

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