RefMet Compound Details

MW structure	80493 (View MW Metabolite Database details)
RefMet name	Asp-Lys-Trp
Systematic name	L-Aspartyl-L-lysyl-L-tryptophan
SMILES	c1ccc2c(c1)c(C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)N)c[nH]2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	447.211785 (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	C21H29N5O6	View other entries in RefMet with this formula
InChI	InChI=1S/C21H29N5O6/c22-8-4-3-7-16(25-19(29)14(23)10-18(27)28)20(30)26-17(21(31)32)9-12-11-24-15-6-2-1-5-13(12)15/h1-2,5-6,11,14,1 6-17,24H,3-4,7-10,22-23H2,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/t14-,16-,17-/m0/s1
InChIKey	ZXRQJQCXPSMNMR-XIRDDKMYSA-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	145454500
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)