D-Glucuronate (C6 H10 O7)

bmst000246 Theoretical Data

Entry STAR file: bmst000246.str
Generated Data for: D-Glucuronate
BMRB Entry DOI: doi:10.13018/BMST000246
PDB file: bmst000246

Displaying

Natural Isotopic formula weight: 194.1394000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C177.299
2C279.024
3C398.633
4C575.286
5C676.501
6C7183.991
7H144.718
8H154.190
9H166.104
10H175.568
11H185.076
12H196.698
13H201.795
14H211.918
15H220.928
16H232.985

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