EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:17889 - isopyridoxal

Default Structure
ChEBI IDCHEBI:17889
ChEBI Nameisopyridoxal
Stars
DefinitionA pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively.
Secondary ChEBI IDsCHEBI:6050, CHEBI:14477, CHEBI:24919
Last Modified13 November 2017
DownloadsMolfile
FormulaC8H9NO3
Net Charge0
Average Mass167.164
Monoisotopic Mass167.05824
SMILESCc1ncc(C=O)c(CO)c1O
InChIInChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3
InChIKeyGNKXHPULSPWUAK-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
isopyridoxal (CHEBI:17889) has role metabolite (CHEBI:25212)
isopyridoxal (CHEBI:17889) is a hydroxymethylpyridine (CHEBI:38196)
isopyridoxal (CHEBI:17889) is a methylpyridines (CHEBI:25340)
isopyridoxal (CHEBI:17889) is a monohydroxypyridine (CHEBI:38182)
isopyridoxal (CHEBI:17889) is a pyridinecarbaldehyde (CHEBI:38187)
IUPAC Name 
5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde
Synonym  Source
IsopyridoxalKEGG COMPOUND
UniProt Name  Source
isopyridoxalUniProt
Manual XrefsDatabases
C06051KEGG COMPOUND
C06051KEGG COMPOUND
CPD-383MetaCyc
HMDB0004290HMDB
Registry NumbersSources
Reaxys:383768Reaxys
CAS:66-72-8ChemIDplus
Citations