(C4 H6 O5)

bmst000324 Theoretical Data

Entry STAR file: bmst000324.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000324
PDB file: bmst000324

Displaying

Natural Isotopic formula weight: 134.0874400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C140.285
2C2182.636
3C3173.111
4C467.008
5H103.893
6H113.303
7H125.925
8H136.771
9H146.627
10H152.731

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