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CHEBI:132546 - 3-cyanoalanine

Default Structure
ChEBI IDCHEBI:132546
ChEBI Name3-cyanoalanine
Stars
DefinitionAn alanine derivative obtained by replacement of one of the methyl hydrogens in alanine with a cyano group
Last Modified18 January 2017
SubmitterKeeva
DownloadsMolfile
FormulaC4H6N2O2
Net Charge0
Average Mass114.104
Monoisotopic Mass114.04293
SMILESN#CCC(N)C(=O)O
InChIInChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)
InChIKeyBXRLWGXPSRYJDZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702) - MetaboLights (MTBLS338)
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-cyanoalanine (CHEBI:132546) is a alanine derivative (CHEBI:22278)
3-cyanoalanine (CHEBI:132546) is a aliphatic nitrile (CHEBI:80291)
3-cyanoalanine (CHEBI:132546) is a non-proteinogenic α-amino acid (CHEBI:83925)
IUPAC Name 
2-amino-3-cyanopropanoic acid
Synonyms  Source
beta-CyanoalanineChemIDplus
cyanoalanineChEBI
propargylglycineChEBI
β-cyanoalanineChEBI
Registry NumbersSources
Reaxys:2410687Reaxys
CAS:923-01-3ChemIDplus
Citations