Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50829
Common Name:	(E)-4-(trimethylammonio)but-2-enoate
Systematic Name:	(2E)-4-(trimethylammonio)but-2-enoate
RefMet Name:	(E)-4-(Trimethylammonio)but-2-enoate
Synonyms:	(3-carboxyallyl)trimethylammonium hydroxide, inner salt; Crotonsaeurebetain; croton betaine; crotonic acid betaine; crotono-betaine; crotonobetaine [PubChem Synonyms]
Exact Mass:	143.0946 (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:	C7H13NO2
InChIKey:	GUYHPGUANSLONG-SNAWJCMRSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C[N+](C)(C)C/C=C/C(=O)[O-]
Studies:	Available studies (via RefMet name)

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PubChem CID:	5462194
CHEBI ID:	17237
MetaCyc ID:	CROTONO-BETAINE

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