Showing metabocard for DG(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0) (BMDB0007664)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:41:56 UTC
Update Date2020-05-11 18:35:13 UTC
BMDB IDBMDB0007664
Secondary Accession Numbers
  • BMDB07664
Metabolite Identification
Common NameDG(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0)
DescriptionDG(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/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(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Docosadienoyl-2-eicsoateHMDB
1-Docosadienoyl-2-eicsoatetraenoyl-sn-glycerolHMDB
1-Docosadienoyl-2-eicsoic acidHMDB
DAG(22:2/20:4)HMDB
DAG(22:2N6/20:4N3)HMDB
DAG(22:2W6/20:4W3)HMDB
DAG(42:6)HMDB
DG(22:2/20:4)HMDB
DG(22:2N6/20:4N3)HMDB
DG(22:2W6/20:4W3)HMDB
DG(42:6)HMDB
DiacylglycerolHMDB
Diacylglycerol(22:2/20:4)HMDB
Diacylglycerol(22:2n6/20:4n3)HMDB
Diacylglycerol(22:2W6/20:4W3)HMDB
Diacylglycerol(42:6)HMDB
DiglycerideHMDB
1-(13Z,16Z-Docosadienoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerolHMDB
DG(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0)Lipid Annotator
Chemical FormulaC45H76O5
Average Molecular Weight697.0819
Monoisotopic Molecular Weight696.569275542
IUPAC Name(2S)-3-hydroxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,26,28,43,46H,3-5,7,9-10,15-16,21-25,27,29-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-/t43-/m0/s1
InChI KeyBNUNGIKKBWIWMY-LOGITKRASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.02ALOGPS
logP14.28ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity220.41 m³·mol⁻¹ChemAxon
Polarizability88.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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, Positivesplash10-03di-0000000900-4d1a8fb2902d0b1a9641View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fu-0009003000-ba5028dbb88ca80d4cc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-0009001300-eb29a5beb4e9e00e13a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1007309000-7fa6e4894e9a5abb0539View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-4019000000-1b8585631e9d139526d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ktr-4009000000-03c7a84a6898d63ecf6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-8a1c6226c0719bd2dacdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-8a1c6226c0719bd2dacdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-0009600100-8c5e518eab24b2248f54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01rb-4155059000-5de7f04ac2d049da0c7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-1195110000-48648a457eb7190d38deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2497020000-89f83a8bde64d054e24bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000900-0e123f184b57ffebfcd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fu-0009003000-7bc6b9d167fdb945d7fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-0009001300-9c96452b7e76abe0774eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0007664
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024857
KNApSAcK IDNot Available
Chemspider ID24766332
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478424
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available