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CHEBI:68601 - β-Asp-Ile

ChEBI IDCHEBI:68601
ChEBI Nameβ-Asp-Ile
Stars
ASCII Namebeta-Asp-Ile
DefinitionA dipeptide that is the N-(L-β-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[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-3-5(2)8(10(16)17)12-7(13)4-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t5-,6-,8-/m0/s1
InChIKeyLINGSRBTYZDMNT-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)
β-Asp-Ile (CHEBI:68601) has functional parent aspartic acid (CHEBI:22660)
β-Asp-Ile (CHEBI:68601) has functional parent isoleucine (CHEBI:24898)
β-Asp-Ile (CHEBI:68601) has role human urinary metabolite (CHEBI:84087)
β-Asp-Ile (CHEBI:68601) is a dipeptide (CHEBI:46761)
IUPAC Name 
L-β-aspartyl-L-isoleucine
Synonym  Source
L-β-Asp-L-IleChEBI
Citations