Citraconic Acid (C5 H6 O4)

bmst000304 Theoretical Data

Entry STAR file: bmst000304.str
Generated Data for: citraconic acid
BMRB Entry DOI: doi:10.13018/BMST000304
PDB file: bmst000304

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Natural Isotopic formula weight: 130.0987400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1142.092
2C2135.392
3C3171.098
4H67.271
5C7169.778
6H106.992
7C1118.765
8H127.730
9H133.127
10H143.127
11H154.075

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