RefMet Compound Details

MW structure84096 (View MW Metabolite Database details)
RefMet nameMet-Met-Ala
Systematic nameL-Methionyl-L-methionyl-L-alanine
SMILESC[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass351.128651 (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
FormulaC13H25N3O4S2View other entries in RefMet with this formula
InChIInChI=1S/C13H25N3O4S2/c1-8(13(19)20)15-12(18)10(5-7-22-3)16-11(17)9(14)4-6-21-2/h8-10H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)/
t8-,9-,10-/m0/s1
InChIKeyFMYLZGQFKPHXHI-GUBZILKMSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassTripeptides
Pubchem CID40496720
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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