4-hydroxy-benzoic Acid (C7 H6 O3)

bmst000089 Theoretical Data

Entry STAR file: bmst000089.str
Generated Data for: 4-hydroxy-benzoic acid
BMRB Entry DOI: doi:10.13018/BMST000089
PDB file: bmst000089

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Natural Isotopic formula weight: 138.1207400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1139.626
2C2141.849
3C3119.116
4C4122.048
5C5127.676
6C6170.747
7C7177.419
8H119.358
9H129.675
10H137.469
11H148.248
12H154.900
13H166.320

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