Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43313
Common Name:	Vigabatrin
Systematic Name:	4-aminohex-5-enoic acid
RefMet Name:	Vigabatrin
Synonyms:	[PubChem Synonyms]
Exact Mass:	129.0790 (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:	C6H11NO2
InChIKey:	PJDFLNIOAUIZSL-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:	Gamma amino acids and derivatives [C0001880]
MoNA MS spectra:	View MS spectra
SMILES:	C=CC(CCC(=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:	5665
CHEBI ID:	63638
HMDB ID:	HMDB0015212
KEGG ID:	C07500
Chemspider ID:	5463
MetaCyc ID:	VIGABATRIN
EPA CompTox DB:	DTXCID2021153
Plant Metabolite Hub(Pmhub):	MS000002879

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