ADP (C10 H15 N5 O10 P2)

bmst000010 Theoretical Data

Entry STAR file: bmst000010.str
Generated Data for: ADP
BMRB Entry DOI: doi:10.13018/BMST000010
PDB file: bmst000010

Displaying

Natural Isotopic formula weight: 427.2011220000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1158.594
2C2147.225
3C373.106
4C4125.814
5C5160.491
6C6154.770
7C792.990
8C879.999
9C984.207
10C1099.978
11N1186.334
12N12256.781
13N13231.260
14N14263.434
15N15175.908
16P260.980
17P2710.798
18H289.849
19H299.333
20H305.223
21H315.192
22H325.330
23H334.954
24H345.220
25H357.146
26H365.492
27H376.332
28H380.560
29H397.523
30H404.563
31H417.249
32H427.915

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