RefMet Compound Details

MW structure	84113 (View MW Metabolite Database details)
RefMet name	Met-Met-Trp
Systematic name	L-Methionyl-L-methionyl-L-tryptophan
SMILES	CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	466.170850 (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	C21H30N4O4S2	View other entries in RefMet with this formula
InChI	InChI=1S/C21H30N4O4S2/c1-30-9-7-15(22)19(26)24-17(8-10-31-2)20(27)25-18(21(28)29)11-13-12-23-16-6-4-3-5-14(13)16/h3-6,12,15,17-18, 23H,7-11,22H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t15-,17-,18-/m0/s1
InChIKey	RIWWCXKWIUQIAY-SZMVWBNQSA-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	145457024
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)