Showing metabocard for DG(20:2(11Z,14Z)/24:1(15Z)/0:0) (BMDB0007442)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 23:37:25 UTC
Update Date2020-05-21 16:26:42 UTC
BMDB IDBMDB0007442
Secondary Accession Numbers
  • BMDB07442
Metabolite Identification
Common NameDG(20:2(11Z,14Z)/24:1(15Z)/0:0)
DescriptionDG(20:2(11Z,14Z)/24:1(15Z)/0:0), also known as DG(20:2/24:1) or dg(20:2(11z,14z)/24:1(15z)/0:0), belongs to the class of organic compounds known as 1,2-dg(20:2(11z,14z)/24:1(15z)/0:0)s. These are dg(20:2(11z,14z)/24:1(15z)/0:0)s containing a glycerol acylated at positions 1 and 2. DG(20:2(11Z,14Z)/24:1(15Z)/0:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). CDP-Ethanolamine and DG(20:2(11Z,14Z)/24:1(15Z)/0:0) can be converted into cytidine monophosphate and PE(20:2(11Z,14Z)/24:1(15Z)); which is mediated by the enzyme choline/ethanolaminephosphotransferase. In cattle, DG(20:2(11Z,14Z)/24:1(15Z)/0:0) is involved in the metabolic pathway called phosphatidylethanolamine biosynthesis pe(20:2(11Z,14Z)/24:1(15Z)) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DAG(44:3)HMDB
DG(20:2/24:1)HMDB
DiglycerideHMDB
Diacylglycerol(44:3)HMDB
DiacylglycerolHMDB
1-Eicosadienoyl-2-nervonoyl-sn-glycerolHMDB
DAG(20:2/24:1)HMDB
Diacylglycerol(20:2/24:1)HMDB
1-(11Z,14Z-Eicosadienoyl)-2-(15Z-tetracosanoyl)-sn-glycerolHMDB
DG(44:3)HMDB
DG(20:2(11Z,14Z)/24:1(15Z)/0:0)Lipid Annotator
Chemical FormulaC47H86O5
Average Molecular Weight731.1827
Monoisotopic Molecular Weight730.647525862
IUPAC Name(2S)-1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,45,48H,3-11,13,15-16,21-44H2,1-2H3/b14-12-,19-17-,20-18-/t45-/m0/s1
InChI KeyNCFNOKDEJVRVGG-DDYXGRGRSA-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
logP10.81ALOGPS
logP16.25ChemAxon
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 Count43ChemAxon
Refractivity226.26 m³·mol⁻¹ChemAxon
Polarizability96.48 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, Positivesplash10-0002-0000000900-c0e85456b98cb49dea38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-036r-0009900900-ad45aa4ab02138a7c57aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01i1-0009900900-a1690d951a2b05b74dceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-24cdce20f722ab698814View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-036r-0008800900-67f5383705f1b462701dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01i1-0008800900-51d81f770fcb93543bd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-e7a4d3ebda74054d2fe4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-e7a4d3ebda74054d2fe4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000j-0009600100-011c591341d152026a15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-5129212700-2f5d03e80b3c585cceb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1119000000-e814d73bdfeb5e0deb41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-6739300000-d27e7942827ea4a56f7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1009100700-a8b8cfd0029ed90a6c24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aba-4019100100-0f318299815f35455703View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3119000000-e563daa1f0812032df70View 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 IDHMDB0007442
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024635
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478237
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Ethanolaminephosphotransferase 1
General function:
Involved in ethanolaminephosphotransferase activity
Specific function:
Catalyzes phosphatidylethanolamine biosynthesis from CDP-ethanolamine. It thereby plays a central role in the formation and maintenance of vesicular membranes. Involved in the foramtion of phosphatidylethanolamine via 'Kennedy' pathway (By similarity).
Gene Name:
SELENOI
Uniprot ID:
Q17QM4
Molecular weight:
45214.0
Reactions
CDP-Ethanolamine + DG(20:2(11Z,14Z)/24:1(15Z)/0:0) → Cytidine monophosphate + PE(20:2(11Z,14Z)/24:1(15Z))details