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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	ECMDB21119
Identification
Name:	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C18:1)
Description	1-acyl-sn-glycero-3-phosphoethanolamine (n-c18:1) belongs to the class of Lysophosphatidylglycerols. These are glycerophosphoglycerols (molecules containing a glycerol moiety attached to the phosphate group linked to a glycerol) in which only one fatty acid is bonded to the 1-glycerol moiety (through an ester linkage). (inferred from compound structure)
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xabb969cc> Close
Synonyms:	Not Available
Chemical Formula:	C23H43NO7P
Weight:	Average: 476.5638 Monoisotopic: 476.277714247
InChI Key:	PRJOHPHYHOVCBM-MDZDMXLPSA-M
InChI:	InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21H2,1H3,(H,27,28)/q+1/p-1/b10-9+
CAS number:	Not Available
IUPAC Name:	{2-[(2-hydroxy-3-{[(9E)-1-(λ³-oxidanyliumylidene)octadec-9-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene
Traditional IUPAC Name:	{2-[(2-hydroxy-3-{[(9E)-1-(λ³-oxidanyliumylidene)octadec-9-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene
SMILES:	[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=[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 0.0037 g/L ALOGPS logP 5.49 ALOGPS logP 4.18 ChemAxon logS -5.2 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 24 ChemAxon Refractivity 125.09 m³·mol⁻¹ ChemAxon Polarizability 54.87 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:	Membrane
Reactions:	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C18:1) + Water > Glycerylphosphorylethanolamine + Hydrogen ion + Octadecenoate (N-C18:1) Water + PE(14:0/14:0) > 1-Acyl-sn-glycero-3-phosphoethanolamine (N-C18:1) + Hydrogen ion + Octadecenoate (N-C18:1)
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0006-9100200000-1af22989eaed57ef090b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0006-9100100000-003705bc1e616497d400 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9010000000-79b94300c37a6883691d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-004i-1241900000-4765cbe6c441ae868f7e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-00my-2940100000-613c3ef54d6241a6206a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-001r-9440000000-e4dafb9e49320bda734e 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:	Not Available
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 CPD0-2150 EcoCyc ID CPD0-2150

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