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Record Information
Version	2.0
Creation Date	2012-07-30 14:54:43 -0600
Update Date	2015-06-03 17:20:47 -0600
Secondary Accession Numbers	ECMDB21162
Identification
Name:	2-octadec-11-enoyl-sn-glycerol 3-phosphate
Description	2-octadec-11-enoyl-sn-glycerol 3-phosphate belongs to the class of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid. (inferred from compound structure)
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xb0a84ca0> Close
Synonyms:	2-Octadec-11-enoyl-sn-glycerol 3-phosphoric acid
Chemical Formula:	C21H41O7P
Weight:	Average: 436.5198 Monoisotopic: 436.258990178
InChI Key:	NNLVBQMHODHIDZ-FPLPWBNLSA-N
InChI:	InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/b8-7-
CAS number:	Not Available
IUPAC Name:	{3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propoxy}phosphonic acid
Traditional IUPAC Name:	3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propoxyphosphonic acid
SMILES:	CCCCCC\C=C/CCCCCCCCCC(=O)OC(CO)COP(O)(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as 2-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-2 position.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Glycerophospholipids
Sub Class	Glycerophosphates
Direct Parent	2-acylglycerol-3-phosphates
Alternative Parents	Monoalkyl phosphates Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	2-acylglycerol-3-phosphate Monoalkyl phosphate Fatty acid ester Fatty acyl Alkyl phosphate Phosphoric acid ester Organic phosphoric acid derivative Carboxylic acid ester Monocarboxylic acid or derivatives Carboxylic acid derivative Organic oxygen compound Organic oxide Hydrocarbon derivative Primary alcohol Organooxygen compound Carbonyl group Alcohol Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.0017 g/L ALOGPS logP 4.68 ALOGPS logP 5.49 ChemAxon logS -5.4 ALOGPS pKa (Strongest Acidic) 1.32 ChemAxon pKa (Strongest Basic) -3 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 113.29 Ų ChemAxon Rotatable Bond Count 21 ChemAxon Refractivity 115.3 m³·mol⁻¹ ChemAxon Polarizability 49.59 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 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:	Water + PA(16:0/16:0) > 2-octadec-11-enoyl-sn-glycerol 3-phosphate + Octadecenoate (N-C18:1) 2-octadec-11-enoyl-sn-glycerol 3-phosphate + Water > Glycerol 3-phosphate +2 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 GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-00kr-3883900000-afe485c0891c7520dbe4 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0avs-8892100000-8c6ca44e861b9a9cc0e0 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-05i0-9480000000-67769036b3727c585589 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0fa9-9870800000-a8f25ab066726cff4bf9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-9110000000-994b316fb791808ba093 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9000000000-954d2c38b6c2c6a71a8d 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:	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 Not Available

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