Creatine (C4 H9 N3 O2)

bmst000059 Theoretical Data

Entry STAR file: bmst000059.str
Generated Data for: creatine
BMRB Entry DOI: doi:10.13018/BMST000059
PDB file: bmst000059

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Natural Isotopic formula weight: 131.1331600000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1154.372
2N271.482
3N3203.548
4C4176.480
5C553.186
6N779.775
7C937.755
8H106.871
9H114.734
10H124.499
11H132.786
12H143.690
13H156.481
14H164.331
15H174.898
16H183.026

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