Showing metabocard for DG(22:2(13Z,16Z)/20:1(11Z)/0:0) (BMDB0007659)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:41:50 UTC
Update Date2020-05-11 18:35:09 UTC
BMDB IDBMDB0007659
Secondary Accession Numbers
  • BMDB07659
Metabolite Identification
Common NameDG(22:2(13Z,16Z)/20:1(11Z)/0:0)
DescriptionDG(22:2(13Z,16Z)/20:1(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(22:2(13Z,16Z)/20:1(11Z)/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-eicosenoyl-sn-glycerolHMDB
DAG(22:2/20:1)HMDB
DAG(22:2N6/20:1N9)HMDB
DAG(22:2W6/20:1W9)HMDB
DAG(42:3)HMDB
DG(22:2/20:1)HMDB
DG(22:2N6/20:1N9)HMDB
DG(22:2W6/20:1W9)HMDB
DG(42:3)HMDB
DiacylglycerolHMDB
Diacylglycerol(22:2/20:1)HMDB
Diacylglycerol(22:2n6/20:1n9)HMDB
Diacylglycerol(22:2W6/20:1W9)HMDB
Diacylglycerol(42:3)HMDB
DiglycerideHMDB
1-(13Z,16Z-Docosadienoyl)-2-(11-eicosenoyl)-sn-glycerolHMDB
DG(22:2(13Z,16Z)/20:1(11Z)/0:0)Lipid Annotator
Chemical FormulaC45H82O5
Average Molecular Weight703.1296
Monoisotopic Molecular Weight702.616225734
IUPAC Name(2S)-3-hydroxy-2-[(11Z)-icos-11-enoyloxy]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)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C45H82O5/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/h11,13,17-20,43,46H,3-10,12,14-16,21-42H2,1-2H3/b13-11-,19-17-,20-18-/t43-/m0/s1
InChI KeyHHGJOLCZJPPCNB-OZXITPPFSA-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
logP10.67ALOGPS
logP15.36ChemAxon
logS-7.9ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity217.06 m³·mol⁻¹ChemAxon
Polarizability92.31 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, Positivesplash10-00di-0000000900-b20fb29c74200eb98819View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014x-0009003100-76885c548073ee533e5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bf-0009000300-3ae36a6f4b45bd21de02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fr6-6296122600-a98ada9ea325f759f11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1393000000-eadf9aae7a45cbb8f1edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-6894000000-b3fb5ec71888238ee51fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-1009200700-34ae05f193a3885c4236View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059i-3019000000-fa315a7f4ca73af77ed0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-3109000000-795ed725ad84f9ed28bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-dc58ed4880ceba2a5802View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-dc58ed4880ceba2a5802View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0150-0009600100-4e75049aa85fb469cefbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-f6417bf3893e2e9d6b11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014x-0009003100-be3c1e88aa0d95098d14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bf-0009000300-ee99ddbecf151444fe2aView 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 IDHMDB0007659
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024852
KNApSAcK IDNot Available
Chemspider ID24766327
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478419
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available