Prephenic Acid (C10 H10 O6)

bmst000123 Theoretical Data

Entry STAR file: bmst000123.str
Generated Data for: prephenic acid
BMRB Entry DOI: doi:10.13018/BMST000123
PDB file: bmst000123

Displaying

Natural Isotopic formula weight: 226.1828000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C146.450
2C2127.753
3C3136.773
4C465.672
5C5137.808
6C6127.261
7C7176.516
8C848.281
9C9197.677
10C10160.256
11H170.269
12H187.512
13H197.326
14H206.137
15H217.736
16H227.406
17H234.687
18H244.209
19H256.512
20H266.902

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