Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2643
Common Name:	12-oxo-ETE
Systematic Name:	12-oxo-5Z,8Z,10E,14Z-eicosatetraenoic acid
RefMet Name:	12-Oxo-ETE
Synonyms:	[PubChem Synonyms]
Exact Mass:	318.2195 (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:	C20H30O3
InChIKey:	GURBRQGDZZKITB-VXBMJZGYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283162
LIPID MAPS ID:	LMFA03060019
CHEBI ID:	34151
HMDB ID:	HMDB0013633
KEGG ID:	C14807
Chemspider ID:	4446286
Plant Metabolite Hub(Pmhub):	MS000014738

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	365.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	54.37 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	5.40
Molar Refractivity:	96.43
Fraction sp3 Carbons:	0.50
sp3 Carbons:	10

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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