Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45172
Common Name:	N-gamma-Glutamyl-S-allylcysteine
Systematic Name:	2-amino-4-{[1-carboxy-2-(prop-2-en-1-ylsulfanyl)ethyl]carbamoyl}butanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.0936 (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:	C11H18N2O5S
InChIKey:	FUTHBNRZCFKVQZ-UHFFFAOYSA-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:	Dipeptides [C0004830]
Massbank MS spectra:	View MS spectra
SMILES:	C=CCSCC(C(=O)O)NC(=O)CCC(C(=O)O)N
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11193907
HMDB ID:	HMDB0031874
Chemspider ID:	9368976
Plant Metabolite Hub(Pmhub):	MS000015116

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