EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:143912 - (E)-hept-2-enal

ChEBI IDCHEBI:143912
ChEBI Name(E)-hept-2-enal
Stars
ASCII Name(E)-hept-2-enal
DefinitionA monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax.
Last Modified26 July 2019
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC7H12O
Net Charge0
Average Mass112.172
Monoisotopic Mass112.08882
SMILESCCCC/C=C/C=O
InChIInChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
InChIKeyNDFKTBCGKNOHPJ-AATRIKPKSA-N
Species of MetaboliteComponentSourceComments
Oebalus pugnax (ncbitaxon:1328209) scent gland PubMed (17739573)
Citrus maxima (ncbitaxon:37334) peel Article (Journal of essential oil research, 2011, v23, 34-42)
Prunus armeniaca (ncbitaxon:36596) - Article (J.Agric.Food Chem., 1993, 41, 1669-1676)
Roles Classification
Biological Roles:
uremic toxin  A toxin that accumulates in patients with chronic kidney disease.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
(E)-hept-2-enal (CHEBI:143912) has role plant metabolite (CHEBI:76924)
(E)-hept-2-enal (CHEBI:143912) has role uremic toxin (CHEBI:64584)
(E)-hept-2-enal (CHEBI:143912) is a enal (CHEBI:51688)
(E)-hept-2-enal (CHEBI:143912) is a medium-chain fatty aldehyde (CHEBI:142621)
(E)-hept-2-enal (CHEBI:143912) is a monounsaturated fatty aldehyde (CHEBI:61870)
Incoming Relation(s)
(E)-hept-2-enoic acid (CHEBI:38364) has functional parent (E)-hept-2-enal (CHEBI:143912)
IUPAC Name 
(2E)-hept-2-enal
Synonyms  Source
(E)-2-hepten-1-alChemIDplus
3-butylacroleinChemIDplus
β-butylacroleinChemIDplus
trans-2-heptenalChemIDplus
n-hept-trans-2-enalNIST Chemistry WebBook
hept-trans-2-enalNIST Chemistry WebBook
UniProt Name  Source
(E)-hept-2-enalUniProt
Manual XrefsDatabases
HMDB0033827HMDB
FDB008060FooDB
LMFA06000019LIPID MAPS
C00034755KNApSAcK
Registry NumbersSources
CAS:18829-55-5ChemIDplus
CAS:18829-55-5NIST Chemistry WebBook
Citations