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:

4-Hydroxybenzaldehyde image

View large 3D structure

Molecular Formula: C7 H6 O2

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

canonical SMILES: C1=CC(=CC=C1C=O)O

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC cas: IUPAC systematic

PubChem Substance (SID):   111677737   173279   3906
PubChem Compound (CID):   126
KEGG: Compound ID   C00633
CAS Registry IDs:   123-08-0
PDB Chemical Component   HBA
Miscellaneous Databases and IDs:   ChemIDplus 000123080   EINECS 204-599-1   Beilstein Handbook Reference 4-08-00-00251

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

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,