Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53416
Common Name:	S-(2,4-dinitrophenyl)glutathione
Systematic Name:	L-gamma-glutamyl-S-(2,4-dinitrophenyl)-L-cysteinylglycine
RefMet Name:	S-(2,4-Dinitrophenyl)glutathione
Synonyms:	DNP-S-glutathione; S-(2,4-Dinitrophenyl)glutathione; dinitrophenyl-S-glutathione [PubChem Synonyms]
Exact Mass:	473.0853 (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:	C16H19N5O10S
InChIKey:	FXEUKVKGTKDDIQ-UWVGGRQHSA-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]
SMILES:	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[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:	97535
CHEBI ID:	8927
HMDB ID:	HMDB0062528
MetaCyc ID:	S-24-DINITROPHENYLGLUTATHIONE
Plant Metabolite Hub(Pmhub):	MS000022156

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	13
van der Waals Molecular volume:	399.75 Å3 molecule-1
Toplogical Polar Sufrace Area:	245.10 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	12
logP:	0.62
Molar Refractivity:	109.90
Fraction sp3 Carbons:	0.38
sp3 Carbons:	6

Human Pathway links:

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