RefMet Compound Details

MW structure	85600 (View MW Metabolite Database details)
RefMet name	Thr-Gly-Cys
Systematic name	L-Threonyl-glycyl-L-cysteine
SMILES	C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CS)C(=O)O)N)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	279.088894 (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	C9H17N3O5S	View other entries in RefMet with this formula
InChI	InChI=1S/C9H17N3O5S/c1-4(13)7(10)8(15)11-2-6(14)12-5(3-18)9(16)17/h4-5,7,13,18H,2-3,10H2,1H3,(H,11,15)(H,12,14)(H,16,17)/t4-,5+,7+ /m1/s1
InChIKey	WYKJENSCCRJLRC-ZDLURKLDSA-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	145458061
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)