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Record Information
Version	2.0
Creation Date	2012-07-30 14:54:43 -0600
Update Date	2015-06-03 17:20:46 -0600
Secondary Accession Numbers	ECMDB21159
Identification
Name:	2-dodecanoyl-sn-glycerol 3-phosphate
Description	2-dodecanoyl-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:0xa62c9218> Close
Synonyms:	2-Dodecanoyl-sn-glycerol 3-phosphoric acid
Chemical Formula:	C15H31O7P
Weight:	Average: 354.3762 Monoisotopic: 354.180739858
InChI Key:	LHCAWUYTNNOZLU-UHFFFAOYSA-N
InChI:	InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)22-14(12-16)13-21-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)
CAS number:	Not Available
IUPAC Name:	[2-(dodecanoyloxy)-3-hydroxypropoxy]phosphonic acid
Traditional IUPAC Name:	2-(dodecanoyloxy)-3-hydroxypropoxyphosphonic acid
SMILES:	CCCCCCCCCCCC(=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 Fatty acid ester Monoalkyl phosphate Fatty acyl Alkyl phosphate Organic phosphoric acid derivative Phosphoric acid ester Carboxylic acid ester Carboxylic acid derivative Monocarboxylic acid or derivatives Alcohol Hydrocarbon derivative Organic oxide Organic oxygen compound Carbonyl group Primary alcohol Organooxygen compound 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 0.19 g/L ALOGPS logP 2.46 ALOGPS logP 3.18 ChemAxon logS -3.3 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 16 ChemAxon Refractivity 86.58 m³·mol⁻¹ ChemAxon Polarizability 38.33 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:	Water + PA(16:0/16:0) > 2-dodecanoyl-sn-glycerol 3-phosphate + Dodecanoate (N-C12:0) 2-dodecanoyl-sn-glycerol 3-phosphate + Water > Dodecanoate (N-C12:0) + Glycerol 3-phosphate +2 Hydrogen ion
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_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0a4i-2935000000-0a5b4ca70054cbdcbf0f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a59-5911000000-1d21b50b4e7dcdaed185 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0a70-9510000000-659c2c89fabe2f68eacf View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0ufs-5904000000-e50667a219109624a264 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-9200000000-c78f344ba2d4b66b6368 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9000000000-0f30d6119f8c2e1ea7d1 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 129661816 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available

Enzymes

Transporters