(C6 H6 O7)

bmst000279 Theoretical Data

Entry STAR file: bmst000279.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000279
PDB file: bmst000279

Displaying

Natural Isotopic formula weight: 190.1076400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C853.462
2C936.515
3C10169.419
4C11172.700
5C12161.869
6C13201.399
7H146.605
8H156.900
9H1610.726
10H174.297
11H183.360
12H195.780

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