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Record Information
Version2.0
Creation Date2015-09-08 17:49:16 -0600
Update Date2015-12-09 15:39:56 -0700
Secondary Accession Numbers
  • ECMDB24094
Identification
Name:DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:1(13Z)/0:0)
DescriptionDG(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
Thumb
Synonyms:
ValueSource
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
DiglycerideHMDB
Diacylglycerol(22:1n9/0:0/22:5n3)HMDB
Diacylglycerol(22:1/0:0/22:5)HMDB
DAG(44:6)HMDB
DiacylglycerolHMDB
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-glycerolHMDB
1-Erucoyl-3-docosapentaenoyl-sn-glycerolHMDB
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 acidGenerator
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility9.3e-06 g/LALOGPS
logP10.35ALOGPS
logP15.17ChemAxon
logS-7.9ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity229.61 m³·mol⁻¹ChemAxon
Polarizability93.41 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Membrane
Reactions:
SMPDB Pathways:Not Available
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0550-1019323600-19876d566f6cd78c75a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-1019303000-fb63af3d625d96b675c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1119710000-7263fa9195f186199d1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dr-1009100600-85f43cc264ff43bfdac9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03mr-2009100000-f2a6a4aadf2edb833929View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ti-2009000000-5dd9d9cb2bd1ec0f451bView 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
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0056265
Pubchem Compound ID131801967
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available