Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3400
Common Name:	Enanthaldehyde
Systematic Name:	heptanal
RefMet Name:	Enanthaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	114.1045 (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:	C7H14O
InChIKey:	FXHGMKSSBGDXIY-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty aldehydes [FA06]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCC=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8130
LIPID MAPS ID:	LMFA06000001
CHEBI ID:	34787
HMDB ID:	HMDB0031475
KEGG ID:	C14390
Chemspider ID:	7838
MetaCyc ID:	CPD-7620
Plant Metabolite Hub(Pmhub):	MS000015983

Calculated physicochemical properties (?):

Heavy Atoms:	8
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	135.81 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	2.16
Molar Refractivity:	34.82
Fraction sp3 Carbons:	0.86
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