L-(+) Lactic Acid (C3 H6 O3)

bmst000192 Theoretical Data

Entry STAR file: bmst000192.str
Generated Data for: L-(+) lactic acid
BMRB Entry DOI: doi:10.13018/BMST000192
PDB file: bmst000192

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Natural Isotopic formula weight: 90.0779400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1193.048
2C267.722
3C321.259
4H75.332
5H82.767
6H92.446
7H102.310
8H112.742
9H126.677

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