CHEBI:195544 - aspartame zwitterion

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name aspartame zwitterion
ChEBI ID CHEBI:195544
Definition A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of aspartame; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C14H18N2O5
Net Charge 0
Average Mass 294.307
Monoisotopic Mass 294.12157
InChI InChI=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
InChIKey IAOZJIPTCAWIRG-QWRGUYRKSA-N
SMILES COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CC([O-])=O
ChEBI Ontology
Outgoing aspartame zwitterion (CHEBI:195544) is a dipeptide zwitterion (CHEBI:90799)
aspartame zwitterion (CHEBI:195544) is tautomer of aspartame (CHEBI:2877)
Incoming 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
Synonym Source
aspartame UniProt
Manual Xref Database
CPD-5583 MetaCyc
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Last Modified
11 August 2023