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CHEBI:68599 - α-Asp-Ile

ChEBI IDCHEBI:68599
ChEBI Nameα-Asp-Ile
Stars
ASCII Namealpha-Asp-Ile
DefinitionA dipeptide that is the N-(L-α-aspartyl) derivative of L-isoleucine.
Last Modified25 March 2015
Submittermwilliams
DownloadsMolfile
FormulaC10H18N2O5
Net Charge0
Average Mass246.263
Monoisotopic Mass246.12157
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-3-5(2)8(10(16)17)12-9(15)6(11)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t5-,6-,8-/m0/s1
InChIKeyBSWHERGFUNMWGS-HAFWLYHUSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
ChEBI Ontology
Outgoing Relation(s)
α-Asp-Ile (CHEBI:68599) has functional parent L-aspartic acid (CHEBI:17053)
α-Asp-Ile (CHEBI:68599) has functional parent L-isoleucine (CHEBI:17191)
α-Asp-Ile (CHEBI:68599) has role human urinary metabolite (CHEBI:84087)
α-Asp-Ile (CHEBI:68599) is a dipeptide (CHEBI:46761)
IUPAC Name 
L-α-aspartyl-L-isoleucine
Synonyms  Source
Aspartyl-IsoleucineHMDB
L-α-Asp-L-IleChEBI
Manual XrefsDatabases
HMDB0028756HMDB
Registry NumbersSources
Reaxys:7209319Reaxys
Citations