RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0137512
RefMet nameAsp-Phe
Systematic nameL-Aspartyl-L-phenylalanine
SynonymsPubChem Synonyms
Exact mass280.105923 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC13H16N2O5View other entries in RefMet with this formula
Molecular descriptors
Molfile78729 (Download molfile/View MW Metabolite Database details)
InChIInChI=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
InChIKeyYZQCXOFQZKCETR-UWVGGRQHSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassDipeptides
Distribution of Asp-Phe in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Asp-Phe
External Links
Pubchem CID93078
ChEBI ID73830
HMDB IDHMDB0000706
Spectral data for Asp-Phe standards
NP-MRD ID(NMR)View NMR spectra
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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