Creatinine (C4 H7 N3 O)

bmst000306 Theoretical Data

Entry STAR file: bmst000306.str
Generated Data for: Creatinine
BMRB Entry DOI: doi:10.13018/BMST000306
PDB file: bmst000306

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Natural Isotopic formula weight: 113.1178800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C130.382
2C254.304
3C3182.072
4C4172.695
5N572.023
6N6234.529
7N782.574
8H94.104
9H103.872
10H113.767
11H124.698
12H134.350
13H144.807
14H154.135

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