RefMet Compound Details

RefMet ID	RM0027750
MW structure	79127 (View MW Metabolite Database details)
RefMet name	Ala-Asp-Lys
Systematic name	L-Alanyl-L-aspartyl-L-lysine
SMILES	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	332.169586 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C13H24N4O6	View other entries in RefMet with this formula
InChI	InChI=1S/C13H24N4O6/c1-7(15)11(20)17-9(6-10(18)19)12(21)16-8(13(22)23)4-2-3-5-14/h7-9H,2-6,14-15H2,1H3,(H,16,21)(H,17,20)(H,18,19) (H,22,23)/t7-,8-,9-/m0/s1
InChIKey	LSLIRHLIUDVNBN-CIUDSAMLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Tripeptides
Pubchem CID	71502902
ChEBI ID	158041
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)