(C6 H8 O6)

bmst000185 Theoretical Data

Entry STAR file: bmst000185.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000185
PDB file: bmst000185

Displaying

Natural Isotopic formula weight: 176.1241200000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1180.858
2C2123.340
3C3201.462
4C488.875
5C574.305
6C668.706
7H134.975
8H145.236
9H154.609
10H164.839
11H175.391
12H183.830
13H192.522
14H200.552

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