Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37087
Common Name:	Glutathione
Systematic Name:	(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoic acid
RefMet Name:	Glutathione
Synonyms:	[PubChem Synonyms]
Exact Mass:	307.0838 (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:	C10H17N3O6S
InChIKey:	RWSXRVCMGQZWBV-WDSKDSINSA-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
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:	124886
CHEBI ID:	16856
HMDB ID:	HMDB0000125
KEGG ID:	C00051
Chemspider ID:	111188
METLIN ID:	44
BMRB ID:	bmse000956
MetaCyc ID:	GLUTATHIONE
NP-MRD ID(NMR):	NP0001080
EPA CompTox DB:	DTXCID50209263
Plant Metabolite Hub(Pmhub):	MS000005115

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	275.25 Å3 molecule-1
Toplogical Polar Sufrace Area:	158.82 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	6
logP:	-1.06
Molar Refractivity:	73.28
Fraction sp3 Carbons:	0.60
sp3 Carbons:	6

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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