Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48392
Common Name:	Ethyl tiglate
Systematic Name:	ethyl (2E)-2-methylbut-2-enoate
RefMet Name:	Ethyl tiglate
Synonyms:	[PubChem Synonyms]
Exact Mass:	128.0837 (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:	C7H12O2
InChIKey:	OAPHLAAOJMTMLY-GQCTYLIASA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax diesters [FA0702]
Massbank MS spectra:	View MS spectra
SMILES:	C/C=C(C)/C(=O)OCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281163
LIPID MAPS ID:	LMFA07010884
CHEBI ID:	4892
HMDB ID:	HMDB0038962
KEGG ID:	C08487
Chemspider ID:	4444603
EPA CompTox DB:	DTXCID1027689
Plant Metabolite Hub(Pmhub):	MS000019955

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