EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:16424 - phenylacetaldehyde

ChEBI IDCHEBI:16424
ChEBI Namephenylacetaldehyde
Stars
DefinitionAn aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds.
Secondary ChEBI IDsCHEBI:8084, CHEBI:14778, CHEBI:25972, CHEBI:43163
Last Modified20 June 2018
DownloadsMolfile

FormulaC8H8O
Net Charge0
Average Mass120.151
Monoisotopic Mass120.05751
SMILES[H]C(=O)Cc1ccccc1
InChIInChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyDTUQWGWMVIHBKE-UHFFFAOYSA-N

Wikipedia
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Saccharomyces cerevisiae (ncbitaxon:4932) - PubMed (24678285) Source: yeast.sf.net
Escherichia coli (ncbitaxon:562) - PubMed (21988831)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification

ChEBI Ontology
IUPAC Name 
phenylacetaldehyde
Synonyms  Source
PhenylacetaldehydeKEGG COMPOUND
alpha-TolualdehydeKEGG COMPOUND
alpha-tolualdehydeChEBI
PHENYLACETALDEHYDEPDBeChem
1-Oxo-2-phenylethaneChemIDplus
2-PhenylethanalChemIDplus
UniProt Name  Source
2-phenylacetaldehydeUniProt
Manual XrefsDatabases
C00601KEGG COMPOUND
c0210UM-BBD
HY1PDBeChem
HMDB0006236HMDB
PHENYLACETALDEHYDEMetaCyc
PhenylacetaldehydeWikipedia
DB02178DrugBank
C00007535KNApSAcK
Registry NumbersSources
Reaxys:385791Reaxys
CAS:122-78-1KEGG COMPOUND
CAS:122-78-1ChemIDplus
CAS:122-78-1NIST Chemistry WebBook
Citations