BMRB

Biological Magnetic Resonance Data Bank


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

Homogentisic Acid ()

bmst000316 Theoretical Data

Entry STAR file: bmst000316.str
Generated Data for: homogentisic acid
BMRB Entry DOI: doi:10.13018/BMST000316
PDB file: bmst000316

Displaying

Natural Isotopic formula weight:

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1115.764
2C2115.207
3C3118.615
4C435.399
5C5151.758
6C6150.688
7C7122.360
8C8175.619
9H137.905
10H147.410
11H157.266
12H164.048
13H174.968
14H184.028
15H194.278
16H206.348

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