Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44807
Common Name:	Ethyl 3-oxohexanoate
Systematic Name:	ethyl 3-oxohexanoate
RefMet Name:	Ethyl 3-oxohexanoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	158.0943 (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:	C8H14O3
InChIKey:	KQWWVLVLVYYYDT-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]
SMILES:	CCCC(=O)CC(=O)OCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	238498
CHEBI ID:	18119
HMDB ID:	HMDB0031307
KEGG ID:	C02975
Chemspider ID:	208322
MetaCyc ID:	ETHYL-3-OXOHEXANOATE
EPA CompTox DB:	DTXCID10108708
Plant Metabolite Hub(Pmhub):	MS000017742

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	168.05 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.37 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	1.59
Molar Refractivity:	41.66
Fraction sp3 Carbons:	0.75
sp3 Carbons:	6

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