Itaconic Acid (C5 H6 O4)

bmst000321 Theoretical Data

Entry STAR file: bmst000321.str
Generated Data for: itaconic acid
BMRB Entry DOI: doi:10.13018/BMST000321
PDB file: bmst000321

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Natural Isotopic formula weight: 130.0987400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1132.902
2C2169.701
3C3176.179
4C430.036
5C6138.304
6H104.413
7H114.409
8H129.331
9H138.861
10H146.340
11H156.604

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