BMRB

Biological Magnetic Resonance Data Bank


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

Pyridoxal

Graphical representations:

Pyridoxal image

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
3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde

IUPAC traditional
3-hydroxy-2-methyl-5-methylol-isonicotinaldehyde

IUPAC cas
3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carboxaldehyde

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.