Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49956
Common Name:	S-(formylmethyl)glutathione
Systematic Name:	(2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-(2-oxidanylideneethylsulfanyl)propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
RefMet Name:	S-(Formylmethyl)glutathione
Synonyms:	(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-keto-1-[(2-ketoethylthio)methyl]ethyl]amino]-5-keto-valeric acid [PubChem Synonyms]
Exact Mass:	349.0900 (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:	C12H19N3O7S
InChIKey:	VKLQBAQSSOPXGF-YUMQZZPRSA-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:	C(CC(=O)N[C@@H](CSCC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

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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