Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1862
Common Name:	4-amino-4-cyano-butanoic acid
Systematic Name:	4-amino-4-cyano-butanoic acid
RefMet Name:	4-Amino-4-cyano-butanoic acid
Synonyms:	4-Amino-4-cyanobutanoic acid [PubChem Synonyms]
Exact Mass:	128.0586 (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:	C5H8N2O2
InChIKey:	DXWQLTOXWVWMOH-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Amino fatty acids [FA0110]
SMILES:	C(CC(=O)O)C(C#N)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440769
LIPID MAPS ID:	LMFA01100037
CHEBI ID:	28474
KEGG ID:	C05715
Plant Metabolite Hub(Pmhub):	MS000018847

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