Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37583
Common Name:	S-Lactoylglutathione
Systematic Name:	(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(2R)-2-hydroxypropanoyl]sulfanyl}ethyl]carbamoyl}butanoic acid
RefMet Name:	S-Lactoylglutathione
Synonyms:	[PubChem Synonyms]
Exact Mass:	379.1049 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C13H21N3O8S
InChIKey:	VDYDCVUWILIYQF-CSMHCCOUSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Oligopeptides [C0004831]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440018
CHEBI ID:	15694
HMDB ID:	HMDB0001066
KEGG ID:	C03451
Chemspider ID:	389032
METLIN ID:	5979
MetaCyc ID:	S-LACTOYL-GLUTATHIONE
Plant Metabolite Hub(Pmhub):	MS000000499

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	12
van der Waals Molecular volume:	342.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	196.12 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	8
logP:	-1.07
Molar Refractivity:	89.08
Fraction sp3 Carbons:	0.62
sp3 Carbons:	8

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y