RefMet Compound Details

Created with Raphaƫl 2.1.0NH2NHNHOOOOHSONH2OOH
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0015755
RefMet nameMet-Asn-Asp
Systematic nameL-Methionyl-L-asparaginyl-L-aspartic acid
SynonymsPubChem Synonyms
Exact mass378.120923 (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
FormulaC13H22N4O7SView other entries in RefMet with this formula
Molecular descriptors
Molfile83899 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C13H22N4O7S/c1-25-3-2-6(14)11(21)16-7(4-9(15)18)12(22)17-8(13(23)24)5-10(19)20/h6-8H,2-5,14H2,1H3,(H2,15,18)(H,16,21)(H,1
7,22)(H,19,20)(H,23,24)/t6-,7-,8-/m0/s1
InChIKeyIVCPHARVJUYDPA-FXQIFTODSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCSCC[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassTripeptides
Distribution of Met-Asn-Asp in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Met-Asn-Asp
External Links
Pubchem CID145456856
ChEBI ID160534
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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