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:

Pyridoxal image

View large 3D structure

Molecular Formula: C8 H9 N O3

Natural Isotopic Abundance Mass: 167.1619600000

Mono-Isotopic Molecular Masses:

  • C12N14: 167.05824316
  • C13N14: 175.085081863
  • C12N15: 168.055278054
  • C13N15: 176.082116756

InChI String: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

isomeric and canonical SMILES: CC1=NC=C(C(=C1O)C=O)CO

IUPAC: IUPAC openeye: IUPAC systematic

IUPAC traditional


PubChem Substance (SID):   85164946   149100   3549
PubChem Compound (CID):   1050
KEGG: Compound ID   C00250
CAS Registry IDs:   66-72-8
PDB Chemical Component   PXL
Miscellaneous Databases and IDs:   CHEBI 17310   EINECS 200-630-8   Beilstein Handbook Reference 5-21-13-00044

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,