RefMet Compound Details

MW structure	86632 (View MW Metabolite Database details)
RefMet name	Tyr-Tyr-Thr
Systematic name	L-Tyrosyl-L-tyrosyl-L-threonine
SMILES	C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](Cc1ccc(cc1)O)N)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	445.184902 (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	C22H27N3O7	View other entries in RefMet with this formula
InChI	InChI=1S/C22H27N3O7/c1-12(26)19(22(31)32)25-21(30)18(11-14-4-8-16(28)9-5-14)24-20(29)17(23)10-13-2-6-15(27)7-3-13/h2-9,12,17-19,26 -28H,10-11,23H2,1H3,(H,24,29)(H,25,30)(H,31,32)/t12-,17+,18+,19+/m1/s1
InChIKey	KSGKJSFPWSMJHK-JNPHEJMOSA-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	145458801
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)