Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Record Information
Version	2.0
Creation Date	2015-09-08 17:49:17 -0600
Update Date	2015-12-09 15:40:01 -0700
Secondary Accession Numbers	ECMDB24098
Identification
Name:	DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0)
Description	DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(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)/18:1(11Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa53575c8> Close
Synonyms:	Value Source Diacylglycerol(18:1n7/0:0/22:6n3) HMDB DAG(18:1N7/0:0/22:6N3) HMDB DAG(18:1W7/0:0/22:6W3) HMDB DAG(40:7) HMDB Diglyceride HMDB DG(40:7) HMDB Diacylglycerol(18:1W7/0:0/22:6W3) HMDB Diacylglycerol HMDB Diacylglycerol(18:1/0:0/22:6) HMDB DAG(18:1/0:0/22:6) HMDB DG(18:1W7/0:0/22:6W3) HMDB 1-Vaccenoyl-3-docosahexaenoyl-sn-glycerol HMDB DG(18:1/0:0/22:6) HMDB 1-(11Z-Octadecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol HMDB Diacylglycerol(40:7) HMDB DG(18:1n7/0:0/22:6n3) Lipid Annotator (2R)-2-Hydroxy-3-[(11Z)-octadec-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid Generator
Chemical Formula:	C43H70O5
Weight:	Average: 667.028 Monoisotopic: 666.522325354
InChI Key:	IPJYPLOTNXCEAB-VYXKUJIYSA-N
InChI:	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,32,34,41,44H,3-4,6,8-10,12,15,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t41-/m1/s1
CAS number:	Not Available
IUPAC Name:	(2R)-2-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional IUPAC Name:	(2R)-2-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILES:	[H][C@@](O)(COC(=O)CCCCCCCCC\C=C/CCCCCC)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 1.3e-05 g/L ALOGPS logP 9.19 ALOGPS logP 13.03 ChemAxon logS -7.7 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 212.32 m³·mol⁻¹ ChemAxon Polarizability 82.44 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:	LPA(18:1(9Z)/0:0) + acyl-[acp] > DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0) + a holo-[acyl-carrier protein]  LPA(18:1(9Z)/0:0) + Octadecenoyl-CoA (N-C18:1CoA) > DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0) + Coenzyme A DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0) + Cytidine triphosphate + Hydrogen ion > CDP-DG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + Pyrophosphate + CDP-DG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMPDB Pathways:	phospholipid biosynthesis I (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) ) PW001025
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 splash10-06a0-2019004000-a0a106a29354353e32a1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-074i-5039001000-7c72cdad7994bd470361 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-06w9-5197000000-5fb1a4fb9a50ef2d8eb7 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-014r-1039158000-5a5019947a7ffe8ab7ad View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0wmr-1039323000-e4932fd737ea7df226c5 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0udi-0169610000-0afd36cdb9b698cecfa6 View in MoNA
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 HMDB0056196 Pubchem Compound ID 131801905 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available

Enzymes