RefMet Compound Details

RefMet ID	RM0015788
MW structure	84201 (View MW Metabolite Database details)
RefMet name	Met-Trp-Gln
Systematic name	L-Methionyl-L-tryptophanyl-L-glutamine
SMILES	CSCC[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	463.188942 (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	C21H29N5O5S	View other entries in RefMet with this formula
InChI	InChI=1S/C21H29N5O5S/c1-32-9-8-14(22)19(28)26-17(10-12-11-24-15-5-3-2-4-13(12)15)20(29)25-16(21(30)31)6-7-18(23)27/h2-5,11,14,16-1 7,24H,6-10,22H2,1H3,(H2,23,27)(H,25,29)(H,26,28)(H,30,31)/t14-,16-,17-/m0/s1
InChIKey	RKRFGIBULDYDPF-XIRDDKMYSA-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	145457078
ChEBI ID	161133
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)