RefMet Compound Details

MW structure	85034 (View MW Metabolite Database details)
RefMet name	Pro-Tyr-Tyr
Systematic name	L-Prolyl-L-tyrosyl-L-tyrosine
SMILES	C1C[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)NC1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	441.189987 (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	C23H27N3O6	View other entries in RefMet with this formula
InChI	InChI=1S/C23H27N3O6/c27-16-7-3-14(4-8-16)12-19(25-21(29)18-2-1-11-24-18)22(30)26-20(23(31)32)13-15-5-9-17(28)10-6-15/h3-10,18-20,2 4,27-28H,1-2,11-13H2,(H,25,29)(H,26,30)(H,31,32)/t18-,19-,20-/m0/s1
InChIKey	QDDJNKWPTJHROJ-UFYCRDLUSA-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	11224480
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)