L-malic Acid (C4 H6 O5)

bmst000257 Theoretical Data

Entry STAR file: bmst000257.str
Generated Data for: L-malic acid
BMRB Entry DOI: doi:10.13018/BMST000257
PDB file: bmst000257

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Natural Isotopic formula weight: 134.0874400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C140.267
2C2182.645
3C3173.108
4C467.012
5H105.925
6H113.893
7H123.306
8H136.774
9H146.628
10H152.740

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