BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Benzoate ()

bmst000217 Theoretical Data

Entry STAR file: bmst000217.str
Generated Data for: Benzoate
BMRB Entry DOI: doi:10.13018/BMST000217
PDB file: bmst000217

Displaying

Natural Isotopic formula weight:

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C3175.835
2C4139.197
3C5130.429
4C6139.250
5C7135.174
6C8136.977
7C9139.842
8H107.719
9H118.499
10H129.556
11H138.675
12H148.812
13H158.771

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