RefMet Compound Details

MW structure80057 (View MW Metabolite Database details)
RefMet nameAsn-Leu-Arg
Systematic nameL-Asparaginyl-L-leucyl-L-arginine
SMILESCC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC(=O)N)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass401.238668 (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
FormulaC16H31N7O5View other entries in RefMet with this formula
InChIInChI=1S/C16H31N7O5/c1-8(2)6-11(23-13(25)9(17)7-12(18)24)14(26)22-10(15(27)28)4-3-5-21-16(19)20/h8-11H,3-7,17H2,1-2H3,(H2,18,24)(H
,22,26)(H,23,25)(H,27,28)(H4,19,20,21)/t9-,10-,11-/m0/s1
InChIKeyNLRJGXZWTKXRHP-DCAQKATOSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassTripeptides
Pubchem CID137648765
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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