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Record Information
Version	2.0
Creation Date	2012-07-30 14:54:39 -0600
Update Date	2015-06-03 17:20:40 -0600
Secondary Accession Numbers	ECMDB21115
Identification
Name:	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C14:1)
Description	1-Acyl-sn-glycero-3-phosphoethanolamine (n-C14:1) belongs to the class of Lysophosphatidylethanolamines. These are glycerophosphoetahnolamines (molecules containing an ethanolamine moiety attached to the phosphate group linked to a glycerol) with one saturated fatty acid bonded to the glycerol moiety through an ester linkage. (inferred from compound structure)
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0x9bc1f1c4> Close
Synonyms:	Not Available
Chemical Formula:	C19H35NO7P
Weight:	Average: 420.4575 Monoisotopic: 420.215113991
InChI Key:	OYQMBAUDNLREGY-BQYQJAHWSA-M
InChI:	InChI=1S/C19H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h7-8,18,21H,2-6,9-17H2,1H3,(H,23,24)/q+1/p-1/b8-7+
CAS number:	Not Available
IUPAC Name:	{2-[(2-hydroxy-3-{[(7E)-1-(λ³-oxidanyliumylidene)tetradec-7-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene
Traditional IUPAC Name:	{2-[(2-hydroxy-3-{[(7E)-1-(λ³-oxidanyliumylidene)tetradec-7-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene
SMILES:	[H]\C(CCCCCC)=C(\[H])CCCCCC(=[O+])OCC(O)COP([O-])(=O)OCC[N]
Chemical Taxonomy
Description	belongs to the class of organic compounds known as glycerophospholipids. These are derivatives of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(1-alkenyl) group attached to the glycerol residue.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Glycerophospholipids
Sub Class	Not Available
Direct Parent	Glycerophospholipids
Alternative Parents	Fatty acid esters Dialkyl phosphates Secondary alcohols Carboxylic acid esters Organic nitrenes Monocarboxylic acids and derivatives Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	Glycerophospholipid Dialkyl phosphate Fatty acid ester Fatty acyl Alkyl phosphate Phosphoric acid ester Organic phosphoric acid derivative Secondary alcohol Carboxylic acid ester Organic nitrene Monocarboxylic acid or derivatives Carboxylic acid derivative Organic nitrogen compound Organic oxygen compound Organopnictogen compound Organic oxide Hydrocarbon derivative Organic zwitterion Organooxygen compound Organonitrogen compound Carbonyl group Alcohol Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.063 g/L ALOGPS logP 4 ALOGPS logP 2.4 ChemAxon logS -3.9 ALOGPS pKa (Strongest Acidic) 1.89 ChemAxon pKa (Strongest Basic) -3.5 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 105.12 Ų ChemAxon Rotatable Bond Count 20 ChemAxon Refractivity 106.68 m³·mol⁻¹ ChemAxon Polarizability 46.28 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C14:1) + Water > Glycerylphosphorylethanolamine + Hydrogen ion + Tetradecenoate (N-C14:1) Water + PE(14:0/14:0) > 1-Acyl-sn-glycero-3-phosphoethanolamine (N-C14:1) + Hydrogen ion + Tetradecenoate (N-C14:1)
SMPDB Pathways:	Not Available
KEGG Pathways:	Glycerophospholipid metabolism ec00564
EcoCyc Pathways:	phospholipid biosynthesis I PHOSLIPSYN-PWY
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0006-9100200000-bf8058ed48379c4845dd View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0006-9100000000-1ae749064444e291171e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9000000000-20ae6f8fef8091dc521d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-014i-2350900000-9edae2621b15e65ddd7b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-00kg-1940100000-18f78ff9b527d39148c0 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-003r-9620000000-5b1612c93dd63457a0ca View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510 Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882 Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID Not Available Pubchem Compound ID Not Available Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID CPD0-2149 EcoCyc ID CPD0-2149

Enzymes