RefMet Compound Details

RefMet ID	RM0129433
MW structure	86234 (View MW Metabolite Database details)
RefMet name	Trp-Tyr-Tyr
Systematic name	L-Tryptophanyl-L-tyrosyl-L-tyrosine
SMILES	c1ccc2c(c1)c(C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)N)c[nH]2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	530.216536 (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	C29H30N4O6	View other entries in RefMet with this formula
InChI	InChI=1S/C29H30N4O6/c30-23(15-19-16-31-24-4-2-1-3-22(19)24)27(36)32-25(13-17-5-9-20(34)10-6-17)28(37)33-26(29(38)39)14-18-7-11-21( 35)12-8-18/h1-12,16,23,25-26,31,34-35H,13-15,30H2,(H,32,36)(H,33,37)(H,38,39)/t23-,25-,26-/m0/s1
InChIKey	GDPDVIBHJDFRFD-RNXOBYDBSA-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	145458533
ChEBI ID	164910
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)