RefMet Compound Details

MW structure	86199 (View MW Metabolite Database details)
RefMet name	Trp-Trp-Asp
Systematic name	L-Tryptophanyl-L-tryptophanyl-L-aspartic acid
SMILES	c1ccc2c(c1)c(C[C@@H](C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CC(=O)O)C(=O)O)N)c[nH]2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	505.196135 (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	C26H27N5O6	View other entries in RefMet with this formula
InChI	InChI=1S/C26H27N5O6/c27-18(9-14-12-28-19-7-3-1-5-16(14)19)24(34)30-21(25(35)31-22(26(36)37)11-23(32)33)10-15-13-29-20-8-4-2-6-17(1 5)20/h1-8,12-13,18,21-22,28-29H,9-11,27H2,(H,30,34)(H,31,35)(H,32,33)(H,36,37)/t18-,21-,22-/m0/s1
InChIKey	COLXBVRHSKPKIE-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	145458508
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)