Showing metabocard for DG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/0:0) (BMDB0007507)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:38:44 UTC
Update Date2020-05-11 18:33:03 UTC
BMDB IDBMDB0007507
Secondary Accession Numbers
  • BMDB07507
Metabolite Identification
Common NameDG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/0:0)
DescriptionDG(20:4(5Z,8Z,11Z,14Z)/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(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Arachidonoyl-2-vaccenoyl-sn-glycerolHMDB
DAG(20:4/18:1)HMDB
DAG(20:4N6/18:1N7)HMDB
DAG(20:4W6/18:1W7)HMDB
DAG(38:5)HMDB
DG(20:4/18:1)HMDB
DG(20:4N6/18:1N7)HMDB
DG(20:4W6/18:1W7)HMDB
DG(38:5)HMDB
DiacylglycerolHMDB
Diacylglycerol(20:4/18:1)HMDB
Diacylglycerol(20:4n6/18:1n7)HMDB
Diacylglycerol(20:4W6/18:1W7)HMDB
Diacylglycerol(38:5)HMDB
DiglycerideHMDB
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-(11Z-octadecenoyl)-sn-glycerolHMDB
DG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/0:0)Lipid Annotator
Chemical FormulaC41H70O5
Average Molecular Weight642.9915
Monoisotopic Molecular Weight642.52232535
IUPAC Name(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,27,29,39,42H,3-10,12,15,18,20-21,24-26,28,30-38H2,1-2H3/b13-11-,16-14-,19-17-,23-22-,29-27-/t39-/m0/s1
InChI KeyJUFRUXYUYTWCEP-QISYXKOFSA-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
logP9.82ALOGPS
logP12.86ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity200.89 m³·mol⁻¹ChemAxon
Polarizability80.74 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 (Non-derivatized) - 70eV, Positivesplash10-00kr-1095041000-4d51637bb54bc639f361View in MoNA
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 GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02bu-1097004000-4218d847567e4cdb5857View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-1093021000-5c3fdd0887154b4855b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007a-1091020000-b233891eace3043eae59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kac-0089003000-4550147a6b88c5a70ac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-1079001000-129a58fd3a50c2d5926cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-115i-4094000000-c036faa23f7249c20515View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-016u-7294038000-23a6edb685c65347d973View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-3492011000-68a757ebb052b71811ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-4392000000-bf0ad20e8fc9523b6691View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-25d712cfd42c783e22f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-25d712cfd42c783e22f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03f0-0009000000-f356af4e18adaf86964cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1027009000-029fcbbcbb3d6388376eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-4039000000-29f46f00ab6b82e618e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-6169000000-5740def966b37f9f6d11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-c42d84986800260de203View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03g0-0009004000-b3797e24691c61ae4c8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-0009004000-738dab90f979fa857ce9View 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 IDHMDB0007507
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024700
KNApSAcK IDNot Available
Chemspider ID24766201
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478293
PDB IDNot Available
ChEBI ID89685
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available