N-Acetyl-D-mannosamine (C8 H15 N O6)

bmst000110 Theoretical Data

Entry STAR file: bmst000110.str
Generated Data for: N-Acetyl-D-mannosamine
BMRB Entry DOI: doi:10.13018/BMST000110
PDB file: bmst000110

Displaying

Natural Isotopic formula weight: 221.2078000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C146.290
2C275.291
3C392.360
4N4120.783
5C568.704
6C9164.786
7C1080.074
8C1221.408
9C1458.692
10H165.166
11H174.663
12H186.380
13H196.226
14H203.968
15H210.408
16H221.604
17H235.368
18H242.232
19H253.141
20H263.382
21H272.340
22H284.191
23H295.923
24H30-0.038

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