Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45414
Common Name:	4-Heptenal diethyl acetal
Systematic Name:	1,4-diethyl 2-methyl-3-oxobutanedioate
RefMet Name:	4-Heptenal diethyl acetal
Synonyms:	[PubChem Synonyms]
Exact Mass:	202.0841 (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:	C9H14O5
InChIKey:	OQOCQBJWOCRPQY-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Keto acids and derivatives [C0000389]
ClassyFire subclass:	Beta-keto acids and derivatives [C0001114]
ClassyFire direct parent:	Beta-keto acids and derivatives [C0001114]
MoNA MS spectra:	View MS spectra
SMILES:	CCOC(=O)C(C)C(=O)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:	97750
CHEBI ID:	16879
HMDB ID:	HMDB0032306
KEGG ID:	C04067
Chemspider ID:	88226
MetaCyc ID:	DIETHYL-2-METHYL-3-OXOSUCCINATE
Plant Metabolite Hub(Pmhub):	MS000018188

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