RefMet Compound Details

MW structure	81013 (View MW Metabolite Database details)
RefMet name	Cys-Trp-Trp
Systematic name	L-Cysteinyl-L-tryptophanyl-L-tryptophan
SMILES	c1ccc2c(c1)c(C[C@@H](C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)NC(=O)[C@H](CS)N)c[nH]2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	493.178377 (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	C25H27N5O4S	View other entries in RefMet with this formula
InChI	InChI=1S/C25H27N5O4S/c26-18(13-35)23(31)29-21(9-14-11-27-19-7-3-1-5-16(14)19)24(32)30-22(25(33)34)10-15-12-28-20-8-4-2-6-17(15)20/ h1-8,11-12,18,21-22,27-28,35H,9-10,13,26H2,(H,29,31)(H,30,32)(H,33,34)/t18-,21-,22-/m0/s1
InChIKey	UEMWZFHQKFYFKZ-NYVOZVTQSA-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	71471629
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)