α-Aspartylphenylalanine

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Systematic / IUPAC Name: α-Aspartylphenylalanine

ID: Reference327

Other Names: Aspartame acid;
Asp-Phe;
L-α-Asp-L-Phe;
α-L-Aspartyl-L-phenylalanine;
(S)-3-Amino-4-{[(S)-1-carboxy-2-phenylethyl]amino}-4-oxobutanoic acid ; more

Formula: C13H16N2O5

Class: Endogenous Metabolites

Spectral Data

α-Aspartylphenylalanine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite; Q Exactive Orbitrap
No. of Spectral Trees 3
No. of Spectra 438
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 10/11/2016 8:37:09 AM
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Identificators

InChI InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChI Key YZQCXOFQZKCETR-UWVGGRQHSA-N
Canonical SMILES C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
CAS 13433095
Splash
Other Names Aspartame acid;
Asp-Phe;
L-α-Asp-L-Phe;
α-L-Aspartyl-L-phenylalanine;
(S)-3-Amino-4-{[(S)-1-carboxy-2-phenylethyl]amino}-4-oxobutanoic acid ;
(2S)-2-((2S)-2-Amino-3-carboxypropanoylamino)-3-phenylpropanoic acid;
(3S)-3-Amino-3-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}propanoic acid;
(3S)-3-Amino-4-{[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobutanoic acid ;
N-L-α-Aspartyl-3-phenyl-L-alanine;
N-L-α-Aspartyl-L-phenylalanine;
Aspartylphenylalanine;
Demethylaspartame;
L-α-Aspartyl-L-phenylalanine;
L-Aspartyl-L-phenylalanine

In Other Databases

ChemIDPlus 013433095; 013433108; 076022689
ChemSpider 2564796
PubChem 93078
ChEBI CHEBI:73830
ChEMBL CHEMBL170376
HMDb HMDB00706