RefMet Compound Details

RefMet IDRM0027756
MW structure86730 (View MW Metabolite Database details)
RefMet nameVal-Asp-Pro
Systematic nameL-Valyl-L-aspartyl-L-proline
SMILESCC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass329.158687 (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
FormulaC14H23N3O6View other entries in RefMet with this formula
InChIInChI=1S/C14H23N3O6/c1-7(2)11(15)12(20)16-8(6-10(18)19)13(21)17-5-3-4-9(17)14(22)23/h7-9,11H,3-6,15H2,1-2H3,(H,16,20)(H,18,19)(H,2
2,23)/t8-,9+,11-/m0/s1
InChIKeyDDNIHOWRDOXXPF-NGZCFLSTSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassTripeptides
Pubchem CID145458872
ChEBI ID166127
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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