Biological Magnetic Resonance Data Bank

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


Graphical representations:


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Molecular Formula: C7H6O2

Natural Isotopic Abundance Mass: 122.1213400000

Mono-Isotopic Molecular Masses:

  • C12N14: 122.036779437
  • C13N14: 129.060263301
  • C12N15: 122.036779437
  • C13N15: 129.060263301

InChI string: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

IUPAC: 4-hydroxybenzaldehyde

PubChem Compound (CID): 126
KEGG Compound ID: C00633
ChemIDplus: 000123080
CAS Registry number: 123-08-0
EINECS: 204-599-1
Beilstein Handbook Reference: 4-08-00-00251
PDB Compound ID: HBA

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,