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
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Oligopeptides
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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11954074
CHEBI ID:	34962
HMDB ID:	HMDB0060507
KEGG ID:	C14871
Plant Metabolite Hub(Pmhub):	MS000024059

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.