bmse000110 Pyridoxal at BMRB

Pyridoxal

PYRIDOXAL; 4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl- (9CI); Pyridoxaldehyde; Pyridoxal; 3-Hydroxy-5-hydroxymethyl-2-methyl-4-pyridincarbaldehyd

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

Pyridoxal

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.