RefMet Compound Details

RefMet ID	RM0040915
MW structure	69649 (View MW Metabolite Database details)
RefMet name	S-(p-Azidophenacyl)glutathione
Systematic name	(2S)-2-amino-5-[[(1R)-1-[[2-(4-azidophenyl)-2-oxo-ethyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)N=[N+]=[N-]   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	466.127071 (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	C18H22N6O7S	View other entries in RefMet with this formula
InChI	InChI=1S/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19 H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/t12-,13-/m0/s1
InChIKey	POHHFIIXXRDDJW-STQMWFEESA-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	443120
ChEBI ID	8932
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)