RefMet Compound Details

MW structure	84534 (View MW Metabolite Database details)
RefMet name	Phe-Phe-Tyr
Systematic name	L-Phenylalanyl-L-phenylalanyl-L-tyrosine
SMILES	c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	475.210722 (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	C27H29N3O5	View other entries in RefMet with this formula
InChI	InChI=1S/C27H29N3O5/c28-22(15-18-7-3-1-4-8-18)25(32)29-23(16-19-9-5-2-6-10-19)26(33)30-24(27(34)35)17-20-11-13-21(31)14-12-20/h1-1 4,22-24,31H,15-17,28H2,(H,29,32)(H,30,33)(H,34,35)/t22-,23-,24-/m0/s1
InChIKey	DSXPMZMSJHOKKK-HJOGWXRNSA-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	101922531
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)