RefMet Compound Details

MW structure	70955 (View MW Metabolite Database details)
RefMet name	Bis-gamma-glutamylcystine
Systematic name	(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-2-carboxy-ethyl]disulfanyl]-1-carboxy-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O)[C@@H](C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	498.109035 (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	C16H26N4O10S2	View other entries in RefMet with this formula
InChI	InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2, (H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t7-,8-,9-,10-/m0/s1
InChIKey	GOZJYXJJQVGDOJ-XKNYDFJKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Dipeptides
Pubchem CID	14253336
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)