RefMet Compound Details

MW structure	79934 (View MW Metabolite Database details)
RefMet name	Asn-Asp-Tyr
Systematic name	L-Asparaginyl-L-aspartyl-L-tyrosine
SMILES	c1cc(ccc1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)N)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	410.143766 (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	C17H22N4O8	View other entries in RefMet with this formula
InChI	InChI=1S/C17H22N4O8/c18-10(6-13(19)23)15(26)20-11(7-14(24)25)16(27)21-12(17(28)29)5-8-1-3-9(22)4-2-8/h1-4,10-12,22H,5-7,18H2,(H2,1 9,23)(H,20,26)(H,21,27)(H,24,25)(H,28,29)/t10-,11-,12-/m0/s1
InChIKey	PAXHINASXXXILC-SRVKXCTJSA-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	145454061
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)