L-homoserine (C4 H9 N O3)

bmst000101 Theoretical Data

Entry STAR file: bmst000101.str
Generated Data for: L-homoserine
BMRB Entry DOI: doi:10.13018/BMST000101
PDB file: bmst000101

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Natural Isotopic formula weight: 119.1191600000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N138.160
2C252.253
3C3179.760
4C435.762
5C762.274
6H92.184
7H100.700
8H114.313
9H122.753
10H133.434
11H146.427
12H154.623
13H165.325
14H17-0.061

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