RefMet Compound Details

MW structure	37583 (View MW Metabolite Database details)
RefMet name	S-Lactoylglutathione
Systematic name	(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(2R)-2-hydroxypropanoyl]sulfanyl}ethyl]carbamoyl}butanoic acid
SMILES	C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	379.104939 (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	C13H21N3O8S	View other entries in RefMet with this formula
InChI	InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H ,19,20)(H,22,23)/t6-,7+,8+/m1/s1
InChIKey	VDYDCVUWILIYQF-CSMHCCOUSA-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	440018
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving S-Lactoylglutathione

Rxn ID	KEGG Reaction	Enzyme
R01736	(R)-S-Lactoylglutathione + H2O <=> Glutathione + (R)-Lactate	(R)-S-Lactoylglutathione hydrolase
R02530	(R)-S-Lactoylglutathione <=> Glutathione + Methylglyoxal	(R)-S-Lactoylglutathione methylglyoxal-lyase (isomerizing)

Table of KEGG human pathways containing S-Lactoylglutathione

Pathway ID	Human Pathway	# of reactions
hsa00620	Pyruvate metabolism	2