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CHEBI:28180 - but-3-ynal

ChEBI IDCHEBI:28180
ChEBI Namebut-3-ynal
Stars
DefinitionA butynal which has a monosubstituted triple bond.
Secondary ChEBI IDsCHEBI:1459, CHEBI:19968
Last Modified27 January 2016
DownloadsMolfile
FormulaC4H4O
Net Charge0
Average Mass68.075
Monoisotopic Mass68.02621
SMILES[H]C(=O)CC#C
InChIInChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2
InChIKeyOGQNOIVDVXRWRE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
but-3-ynal (CHEBI:28180) has role mouse metabolite (CHEBI:75771)
but-3-ynal (CHEBI:28180) is a butynal (CHEBI:22968)
but-3-ynal (CHEBI:28180) is a terminal acetylenic compound (CHEBI:73477)
but-3-ynal (CHEBI:28180) is a α-CH2-containing aldehyde (CHEBI:73359)
IUPAC Name 
but-3-ynal
Synonyms  Source
3-Butyn-1-alKEGG COMPOUND
3-butynalIUPAC
UniProt Name  Source
but-3-ynalUniProt
Manual XrefsDatabases
C06145KEGG COMPOUND
Registry NumbersSources
CAS:52844-23-2KEGG COMPOUND
CAS:52844-23-2ChemIDplus
CAS:52844-23-2NIST Chemistry WebBook