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Record Information
Version	2.0
Creation Date	2012-07-30 14:54:38 -0600
Update Date	2015-06-03 17:20:39 -0600
Secondary Accession Numbers	ECMDB21108
Identification
Name:	1,2-Diacyl-sn-glycerol (ditetradec-7-enoyl, n-C14:1)
Description	1,2-diacyl-sn-glycerol (ditetradec-7-enoyl, n-c14:1) belongs to the class of Diacylglycerols. These are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. (inferred from compound structure)
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xb3d44334> Close
Synonyms:	Value Source 1-Hydroxy-3-[(7Z)-tetradec-7-enoyloxy]propan-2-yl (7Z)-tetradec-7-enoic acid Generator
Chemical Formula:	C31H56O5
Weight:	Average: 508.7733 Monoisotopic: 508.412774902
InChI Key:	BGFRYQUZVKRYLY-VMNXYWKNSA-N
InChI:	InChI=1S/C31H56O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,29,32H,3-12,17-28H2,1-2H3/b15-13-,16-14-
CAS number:	Not Available
IUPAC Name:	1-hydroxy-3-[(7Z)-tetradec-7-enoyloxy]propan-2-yl (7Z)-tetradec-7-enoate
Traditional IUPAC Name:	1-hydroxy-3-[(7Z)-tetradec-7-enoyloxy]propan-2-yl (7Z)-tetradec-7-enoate
SMILES:	CCCCCC\C=C/CCCCCC(=O)OCC(CO)OC(=O)CCCCC\C=C/CCCCCC
Chemical Taxonomy
Description	belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Glycerolipids
Sub Class	Diradylglycerols
Direct Parent	1,2-diacylglycerols
Alternative Parents	Fatty acid esters Dicarboxylic acids and derivatives Carboxylic acid esters Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	1,2-acyl-sn-glycerol Fatty acid ester Fatty acyl Dicarboxylic acid or derivatives Carboxylic acid ester 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:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 2.6e-05 g/L ALOGPS logP 8.63 ALOGPS logP 9.5 ChemAxon logS -7.3 ALOGPS pKa (Strongest Acidic) 14.58 ChemAxon pKa (Strongest Basic) -3 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 72.83 Ų ChemAxon Rotatable Bond Count 28 ChemAxon Refractivity 151.53 m³·mol⁻¹ ChemAxon Polarizability 64.35 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) > 1,2-Diacyl-sn-glycerol (ditetradec-7-enoyl, n-C14:1) + Phosphate 1,2-Diacyl-sn-glycerol (ditetradec-7-enoyl, n-C14:1) + Adenosine triphosphate > ADP + Hydrogen ion + PA(16:0/16:0)
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_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0a59-1191230000-ab3e0a76d97c15a6bad5 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-05o0-4391100000-bd7578294ea8415bb8fc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-066r-6962100000-7517ae1de2141ac8047f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a6r-0090020000-828fa98490df03ed38a7 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-056r-1090000000-82e9e0e9d5ef289478a9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-056r-3190000000-74f839f4782f48a67d39 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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