MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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2,4-dinitrophenyl-S-glutathione

	Properties	Image
MNX_ID	MNXM1101886
reference	chebi:133977
formula	C₁₆H₁₈N₅O₁₀S
global charge	-1
mol weight	472.412
InChIKey	FXEUKVKGTKDDIQ-UWVGGRQHSA-M
InChI	InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-1/t9-,10-/m0/s1
SMILES	[NH3+][C@@H](CCC(=O)N[C@@H](CSC1=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1)C(=O)NCC(=O)[O-])C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1
SMILES (mnx)	[CH:1]1=[CH:3][C:12]([S:32][CH2:7][C@@H:10]([C:15](=[N:18][CH2:6][C:14](=[O:23])[OH:24])[OH:25])[N:19]=[C:13]([CH2:4][CH2:2][C@@H:9]([C:16](=[O:26])[OH:27])[NH2:17])[OH:22])=[C:11]([N+:21]([O-:30])=[O:31])[CH:5]=[C:8]1[N+:20]([O-:28])=[O:29]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	72
in models (compartimentalized)	57

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-176056 reactomeM:R-ALL-176056 reactome:R-ALL-3301969 reactomeM:R-ALL-3301969 CHEBI:133977 chebi:133977 FXEUKVKGTKDDIQ-UWVGGRQHSA-M	2,4-dinitrophenyl-S-glutathione (2S)-2-azaniumyl-5-({(2R)-1-[(carboxylatomethyl)amino]-3-[(2,4-dinitrophenyl)sulfanyl]-1-oxopropan-2-yl}amino)-5-oxopentanoate DNP-SG S-(2,4-dinitrophenyl)glutathionate S-(2,4-dinitrophenyl)glutathione(1-)
vmhM:HC02200 vmhmetabolite:HC02200 FXEUKVKGTKDDIQ-UWVGGRQHSA-M	1-(S-Glutathionyl)-2,4-Dinitrobenzene
hmdb:HMDB0062528 FXEUKVKGTKDDIQ-UWVGGRQHSA-N	1-(s-glutathionyl)-2,4-dinitrobenzene (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}butanoic acid DNP-S-Glutathione DNP-SG Dinitrophenyl-S-glutathione GS-DNP GSH-S-DNP dinitrophenyl-S-glutathione
metacyc.compound:S-24-DINITROPHENYLGLUTATHIONE metacycM:S-24-DINITROPHENYLGLUTATHIONE FXEUKVKGTKDDIQ-UWVGGRQHSA-M	2,4-dinitrophenyl-S-glutathione DNP-SG S-(2,4-dinitrophenyl)glutathione
kegg.compound:C11175 keggC:C11175 FXEUKVKGTKDDIQ-UWVGGRQHSA-N	S-(2,4-Dinitrophenyl)glutathione
seed.compound:cpd08051 seedM:cpd08051 FXEUKVKGTKDDIQ-UWVGGRQHSA-M	S-(2,4-Dinitrophenyl)glutathione 2,4-dinitrophenyl-S-glutathione DNP-SG S-(2,4-dinitrophenyl)glutathione
sabiork.compound:13252 sabiorkM:13252 FXEUKVKGTKDDIQ-UWVGGRQHSA-N	S-(2,4-Dinitrophenyl)glutathione S-2,4-dinitrophenylglutathione
CHEBI:8927 chebi:8927 FXEUKVKGTKDDIQ-UWVGGRQHSA-N	S-(2,4-dinitrophenyl)glutathione DNP-S-glutathione DNP-SG L-gamma-glutamyl-S-(2,4-dinitrophenyl)-L-cysteinylglycine S-(2,4-Dinitrophenyl)glutathione dinitrophenyl-S-glutathione
bigg.metabolite:HC02200 biggM:HC02200 FXEUKVKGTKDDIQ-UWVGGRQHSA-M	S-glutathionyl-2-4-dinitrobenzene
hmdb:HMDB62528 chebi:42826 biggM:M_HC02200 keggC:M_C11175 seedM:M_cpd08051 vmhM:M_HC02200	secondary/obsolete/fantasy identifier