N-Acetylneuraminic Acid (C11 H19 N O9)

bmst000276 Theoretical Data

Entry STAR file: bmst000276.str
Generated Data for: N-Acetylneuraminic acid
BMRB Entry DOI: doi:10.13018/BMST000276
PDB file: bmst000276

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Natural Isotopic formula weight: 309.2698600000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C172.109
2C247.692
3C470.001
4C568.819
5N6124.984
6C797.139
7C869.625
8C1038.829
9C12166.614
10C13178.223
11C1567.518
12C1721.443
13H225.199
14H235.663
15H244.504
16H254.928
17H264.741
18H274.734
19H281.972
20H292.578
21H303.221
22H310.085
23H324.084
24H334.423
25H345.185
26H352.720
27H363.056
28H373.417
29H382.539
30H396.788
31H400.299

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