Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3445
Common Name:	3,6-nonadienal
Systematic Name:	3,6-nonadienal
RefMet Name:	3,6-Nonadienal
Synonyms:	[PubChem Synonyms]
Exact Mass:	138.1045 (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:	C9H14O
InChIKey:	FIDBXHOCOXRPRO-FZWLCVONSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty aldehydes [FA06]
SMILES:	CC/C=C/C/C=C/CC=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283340
LIPID MAPS ID:	LMFA06000047
CHEBI ID:	80444
EPA CompTox DB:	DTXCID00285279
Plant Metabolite Hub(Pmhub):	MS000025066

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	165.13 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	2.49
Molar Refractivity:	43.87
Fraction sp3 Carbons:	0.44
sp3 Carbons:	4

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