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CHEBI:136818 - N-isovaleryl-L-alanine

ChEBI IDCHEBI:136818
ChEBI NameN-isovaleryl-L-alanine
Stars
ASCII NameN-isovaleryl-L-alanine
DefinitionAn N-acyl-L-alanine resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of L-alanine.
Last Modified16 April 2018
SubmitterKeeva
DownloadsMolfile
FormulaC8H15NO3
Net Charge0
Average Mass173.212
Monoisotopic Mass173.10519
SMILESCC(C)CC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-5(2)4-7(10)9-6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyOJPSNARFDYTAEN-LURJTMIESA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood serum (BTO:0000133) MetaboLights (MTBLS97)
blood serum (BTO:0000133) PubMed (25598764)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human blood serum metabolite  Any metabolite (endogenous or exogenous) found in human blood serum samples.
ChEBI Ontology
Outgoing Relation(s)
N-isovaleryl-L-alanine (CHEBI:136818) has functional parent isovaleric acid (CHEBI:28484)
N-isovaleryl-L-alanine (CHEBI:136818) has role human blood serum metabolite (CHEBI:85234)
N-isovaleryl-L-alanine (CHEBI:136818) is a N-acyl-L-alanine (CHEBI:83946)
IUPAC Name 
N-(3-methylbutanoyl)-L-alanine
Synonyms  Source
(2S)-2-(3-methylbutanamido)propanoic acidIUPAC
N-isopentanoylalanineChEBI
N-isovalerylalanineChEBI
N-isopentanoyl-L-alanineChEBI
isopentanoylalanineChEBI
isovalerylalanineChEBI
Manual XrefsDatabases
HMDB0000747HMDB
Registry NumbersSources
Reaxys:6289004Reaxys
CAS:68219-63-6ChemIDplus
Citations