D-Glucuronate (C6 H10 O7)

bmst000247 Theoretical Data

Entry STAR file: bmst000247.str
Generated Data for: D-Glucuronate
BMRB Entry DOI: doi:10.13018/BMST000247
PDB file: bmst000247

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Natural Isotopic formula weight: 194.1394000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C180.156
2C278.589
3C3106.974
4C580.919
5C676.899
6C7182.528
7H144.428
8H154.345
9H165.295
10H174.686
11H185.200
12H196.668
13H202.171
14H211.908
15H221.606
16H232.234

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