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

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Natural Isotopic formula weight: 580.2853020000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1P1-11.496
2P2-10.473
3N21156.753
4N22166.140
5C2370.109
6C2497.961
7C25104.817
8C2684.520
9C2765.968
10C2873.593
11C2973.769
12C3067.720
13C3169.746
14C3281.209
15C33167.237
16C34150.167
17C35159.604
18C36144.950
19C37103.609
20H387.506
21H399.276
22H405.309
23H413.515
24H420.962
25H432.354
26H440.922
27H459.630
28H467.233
29H475.544
30H485.598
31H496.786
32H506.050
33H515.491
34H525.607
35H534.924
36H545.822
37H555.291
38H565.680
39H575.170
40H588.349
41H596.825

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