NAD (C21 H27 N7 O14 P2)

bmst000112 Theoretical Data

Entry STAR file: bmst000112.str
Generated Data for: NAD
BMRB Entry DOI: doi:10.13018/BMST000112
PDB file: bmst000112

Displaying

Natural Isotopic formula weight: 663.4251020000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1129.501
2C2150.465
3C3142.296
4C4142.333
5C5156.889
6C6136.892
7C771.065
8C867.385
9C9135.954
10C10118.540
11C11155.013
12C12148.881
13C1379.346
14C1486.927
15C1574.284
16C1668.555
17C1776.187
18C1873.563
19C1989.507
20C2097.229
21C21161.053
22N2284.496
23N23107.211
24N24263.107
25N25251.026
26N26270.852
27N27177.786
28N28215.207
29P43-5.132
30P44-6.649
31H459.537
32H4610.170
33H4710.595
34H4810.690
35H4910.352
36H508.163
37H515.927
38H525.539
39H535.685
40H545.662
41H555.669
42H565.218
43H574.593
44H584.986
45H594.718
46H604.859
47H617.720
48H626.079
49H635.471
50H645.847
51H655.875
52H667.399
53H671.187
54H680.952
55H693.215
56H704.058
57H714.944
58H724.947

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