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Record Information
Version	2.0
Creation Date	2015-09-08 17:49:19 -0600
Update Date	2015-12-09 15:40:03 -0700
Secondary Accession Numbers	ECMDB24100
Identification
Name:	DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/0:0)
Description	DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa57942e4> Close
Synonyms:	Value Source Diacylglycerol(20:3W6/0:0/22:6W3) HMDB DG(42:9) HMDB DAG(20:3W6/0:0/22:6W3) HMDB Diacylglycerol(20:3n6/0:0/22:6n3) HMDB 1-Homo-g-linolenoyl-3-docosahexaenoyl-sn-glycerol HMDB Diacylglycerol(20:3/0:0/22:6) HMDB DAG(20:3N6/0:0/22:6N3) HMDB DAG(42:9) HMDB Diglyceride HMDB DAG(20:3/0:0/22:6) HMDB Diacylglycerol HMDB DG(20:3W6/0:0/22:6W3) HMDB Diacylglycerol(42:9) HMDB 1-(8Z,11Z,14Z-Eicosatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol HMDB DG(20:3/0:0/22:6) HMDB DG(20:3n6/0:0/22:6n3) Lipid Annotator (2R)-2-Hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (4Z,7Z,10Z,13Z)-docosa-4,7,10,13,16,19-hexaenoic acid Generator
Chemical Formula:	C45H70O5
Weight:	Average: 691.05 Monoisotopic: 690.522325354
InChI Key:	FQPOTKWFERNZCE-DYINNSHSSA-N
InChI:	InChI=1S/C45H70O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30,34,36,43,46H,3-4,6,8-10,15-16,21,23,26,29,31-33,35,37-42H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,36-34-/t43-/m1/s1
CAS number:	Not Available
IUPAC Name:	(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional IUPAC Name:	(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILES:	[H][C@@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Chemical Taxonomy
Description	belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Glycerolipids
Sub Class	Diradylglycerols
Direct Parent	1,3-diacylglycerols
Alternative Parents	Fatty acid esters Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	1,3-acyl-sn-glycerol Fatty acid ester Fatty acyl Dicarboxylic acid or derivatives Secondary alcohol Carboxylic acid ester Carboxylic acid derivative Organic oxygen compound Organic oxide Hydrocarbon derivative 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 1.8e-05 g/L ALOGPS logP 8.7 ALOGPS logP 13.19 ChemAxon logS -7.6 ALOGPS pKa (Strongest Acidic) 13.63 ChemAxon pKa (Strongest Basic) -3.4 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 35 ChemAxon Refractivity 223.76 m³·mol⁻¹ ChemAxon Polarizability 83.87 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:
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 (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0006-0025019000-8200ab8efff96df25367 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0w2i-1049313000-1212619a2d95ecf9625a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0udi-0087930000-5ac02b957aeaa49a6f2b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0bti-4009002000-4ce39c27344d1edb2f09 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4r-4019000000-57b831871e148399d164 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-4129000000-3687d7b9a2680a9653cd 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 HMDB0056331 Pubchem Compound ID 131802029 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available