Cyclic AMP (C10 H12 N5 O6 P)

bmst000052 Theoretical Data

Entry STAR file: bmst000052.str
Generated Data for: cyclic AMP
BMRB Entry DOI: doi:10.13018/BMST000052
PDB file: bmst000052

Displaying

Natural Isotopic formula weight: 329.2059410000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1160.819
2C2141.182
3C370.965
4C4125.340
5C5159.709
6C6155.514
7C776.936
8C882.431
9C980.669
10C10106.778
11N1186.631
12N12257.306
13N13236.550
14N14263.790
15N15172.086
16P2210.127
17H239.958
18H248.794
19H255.934
20H265.509
21H275.236
22H285.415
23H295.025
24H306.575
25H315.674
26H326.378
27H334.340
28H344.109

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