RefMet Compound Details

MW structure	81413 (View MW Metabolite Database details)
RefMet name	Gln-Trp-Trp
Systematic name	L-Glutaminyl-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](CCC(=O)N)N)c[nH]2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	518.227769 (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	C27H30N6O5	View other entries in RefMet with this formula
InChI	InChI=1S/C27H30N6O5/c28-19(9-10-24(29)34)25(35)32-22(11-15-13-30-20-7-3-1-5-17(15)20)26(36)33-23(27(37)38)12-16-14-31-21-8-4-2-6-1 8(16)21/h1-8,13-14,19,22-23,30-31H,9-12,28H2,(H2,29,34)(H,32,35)(H,33,36)(H,37,38)/t19-,22-,23-/m0/s1
InChIKey	CGYFDYFOAWDTPI-VJBMBRPKSA-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	145455247
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)