Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43810
Common Name:	Homoglutathione
Systematic Name:	2-amino-4-({1-[(2-carboxyethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid
RefMet Name:	Homoglutathione
Synonyms:	L=L-Homoglutathione [PubChem Synonyms]
Exact Mass:	321.0995 (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:	C11H19N3O6S
InChIKey:	HKBNQXMLSMKLJV-BQBZGAKWSA-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:	Hybrid peptides [C0002010]
MoNA MS spectra:	View MS spectra
SMILES:	C(CC(=O)N[C@@H](CS)C(=O)NCCC(=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:	440380
HMDB ID:	HMDB0029395
KEGG ID:	C04544
Chemspider ID:	2620558
Plant Metabolite Hub(Pmhub):	MS000018389

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