Hypoxanthine (C5 H4 N4 O)

bmst000091 Theoretical Data

Entry STAR file: bmst000091.str
Generated Data for: hypoxanthine
BMRB Entry DOI: doi:10.13018/BMST000091
PDB file: bmst000091

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Natural Isotopic formula weight: 136.1114600000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1139.732
2C2147.033
3C3121.878
4C4147.879
5C5167.861
6N6155.091
7N7136.116
8N8261.833
9N9298.269
10H118.582
11H129.665
12H139.659
13H148.465

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