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Record Information
Version	2.0
Creation Date	2015-09-08 17:49:16 -0600
Update Date	2015-12-09 15:39:56 -0700
Secondary Accession Numbers	ECMDB24094
Identification
Name:	DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:1(13Z)/0:0)
Description	DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:1(13Z)/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(22:5(7Z,10Z,13Z,16Z,19Z)/22:1(13Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa858ef3c> Close
Synonyms:	Value Source DAG(22:1N9/0:0/22:5N3) HMDB DG(22:1/0:0/22:5) HMDB DAG(22:1W9/0:0/22:5W3) HMDB DAG(22:1/0:0/22:5) HMDB DG(44:6) HMDB Diglyceride HMDB Diacylglycerol(22:1n9/0:0/22:5n3) HMDB Diacylglycerol(22:1/0:0/22:5) HMDB DAG(44:6) HMDB Diacylglycerol HMDB DG(22:1W9/0:0/22:5W3) HMDB Diacylglycerol(44:6) HMDB Diacylglycerol(22:1W9/0:0/22:5W3) HMDB 1-(13Z-Docosenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol HMDB 1-Erucoyl-3-docosapentaenoyl-sn-glycerol HMDB DG(22:1n9/0:0/22:5n3) Lipid Annotator (2R)-3-[(13Z)-Docos-13-enoyloxy]-2-hydroxypropyl (7Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid Generator
Chemical Formula:	C47H80O5
Weight:	Average: 725.152 Monoisotopic: 724.600575676
InChI Key:	BJHJUOABIXWULJ-SFGJZKLGSA-N
InChI:	InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,29,31,45,48H,3-4,6,8-10,12,14-16,21-22,24,26-28,30,32-44H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-,31-29-/t45-/m0/s1
CAS number:	Not Available
IUPAC Name:	(2R)-3-[(13Z)-docos-13-enoyloxy]-2-hydroxypropyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional IUPAC Name:	(2R)-3-[(13Z)-docos-13-enoyloxy]-2-hydroxypropyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
SMILES:	[H][C@@](O)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\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 9.3e-06 g/L ALOGPS logP 10.35 ALOGPS logP 15.17 ChemAxon logS -7.9 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 40 ChemAxon Refractivity 229.61 m³·mol⁻¹ ChemAxon Polarizability 93.41 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, Positive splash10-0550-1019323600-19876d566f6cd78c75a9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4r-1019303000-fb63af3d625d96b675c7 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0a4i-1119710000-7263fa9195f186199d1b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-00dr-1009100600-85f43cc264ff43bfdac9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-03mr-2009100000-f2a6a4aadf2edb833929 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-01ti-2009000000-5dd9d9cb2bd1ec0f451b 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 HMDB0056265 Pubchem Compound ID 131801967 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available