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Record Information
Version	2.0
Creation Date	2015-09-08 17:49:18 -0600
Update Date	2015-12-09 15:40:02 -0700
Secondary Accession Numbers	ECMDB24099
Identification
Name:	DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/0:0)
Description	DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/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(5Z,8Z,11Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xab369b78> Close
Synonyms:	Value Source Diglyceride HMDB Diacylglycerol(20:3n9/0:0/22:6n3) HMDB DG(42:9) HMDB Diacylglycerol(20:3W9/0:0/22:6W3) HMDB DAG(20:3W9/0:0/22:6W3) HMDB Diacylglycerol(20:3/0:0/22:6) HMDB DAG(20:3N9/0:0/22:6N3) HMDB DAG(42:9) HMDB DAG(20:3/0:0/22:6) HMDB 1-Meadoyl-3-docosahexaenoyl-sn-glycerol HMDB Diacylglycerol HMDB DG(20:3W9/0:0/22:6W3) HMDB Diacylglycerol(42:9) HMDB 1-(5Z,8Z,11Z-Eicosatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol HMDB DG(20:3/0:0/22:6) HMDB DG(20:3n9/0:0/22:6n3) Lipid Annotator (2R)-2-Hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid Generator
Chemical Formula:	C45H70O5
Weight:	Average: 691.05 Monoisotopic: 690.522325354
InChI Key:	FHSCQUBTCPBPOZ-OKLWLNEQSA-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/h5,7,11,13,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-4,6,8-10,12,14-16,21,23,26,29,32,35,37-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m1/s1
CAS number:	Not Available
IUPAC Name:	(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional IUPAC Name:	(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILES:	[H][C@@](O)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)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 1.7e-05 g/L ALOGPS logP 8.75 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 85.24 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 (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, Negative splash10-0bti-4009002000-5a52edb981a45dec7ae9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4r-4019000000-95ac171153705615358d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-4129000000-f77c7bf135768b0f436f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0006-1025009000-c9b483aeaf364c507784 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0w2i-0049303000-c5a2455a5c79aa47f41f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0udi-0286910000-b93fba33b6bc307eb479 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 HMDB0056250 Pubchem Compound ID 131801953 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available