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CHEBI:195544 - aspartame zwitterion

ChEBI IDCHEBI:195544
ChEBI Nameaspartame zwitterion
Stars
DefinitionA dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of aspartame; major species at pH 7.3.
Last Modified11 August 2023
SubmitterAnne Morgat
DownloadsMolfile
FormulaC14H18N2O5
Net Charge0
Average Mass294.307
Monoisotopic Mass294.12157
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
InChIKeyIAOZJIPTCAWIRG-QWRGUYRKSA-N
ChEBI Ontology
Outgoing Relation(s)
aspartame zwitterion (CHEBI:195544) is a dipeptide zwitterion (CHEBI:90799)
aspartame zwitterion (CHEBI:195544) is tautomer of aspartame (CHEBI:2877)
Incoming Relation(s)
aspartame (CHEBI:2877) is tautomer of aspartame zwitterion (CHEBI:195544)
IUPAC Name 
(3S)-3-azaniumyl-4-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobutanoate
UniProt Name  Source
aspartameUniProt
Manual XrefsDatabases
CPD-5583MetaCyc