Showing metabocard for DG(22:4(7Z,10Z,13Z,16Z)/24:0/0:0) (BMDB0007702)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 23:42:41 UTC
Update Date2020-05-21 16:26:50 UTC
BMDB IDBMDB0007702
Secondary Accession Numbers
  • BMDB07702
Metabolite Identification
Common NameDG(22:4(7Z,10Z,13Z,16Z)/24:0/0:0)
DescriptionDG(22:4(7Z,10Z,13Z,16Z)/24:0/0:0), also known as dg(22:4(7z,10z,13z,16z)/24:0/0:0) or DAG(22:4/24:0), belongs to the class of organic compounds known as 1,2-dg(22:4(7z,10z,13z,16z)/24:0/0:0)s. These are dg(22:4(7z,10z,13z,16z)/24:0/0:0)s containing a glycerol acylated at positions 1 and 2. DG(22:4(7Z,10Z,13Z,16Z)/24:0/0:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). CDP-Ethanolamine and DG(22:4(7Z,10Z,13Z,16Z)/24:0/0:0) can be converted into cytidine monophosphate and PE(22:4(7Z,10Z,13Z,16Z)/24:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. In cattle, DG(22:4(7Z,10Z,13Z,16Z)/24:0/0:0) is involved in the metabolic pathway called phosphatidylethanolamine biosynthesis pe(22:4(7Z,10Z,13Z,16Z)/24:0) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Adrenoyl-2-lignoceroyl-sn-glycerolHMDB
DAG(22:4/24:0)HMDB
DAG(22:4N6/24:0)HMDB
DAG(22:4W6/24:0)HMDB
DAG(46:4)HMDB
DG(22:4/24:0)HMDB
DG(22:4N6/24:0)HMDB
DG(22:4W6/24:0)HMDB
DG(46:4)HMDB
DiacylglycerolHMDB
Diacylglycerol(22:4/24:0)HMDB
Diacylglycerol(22:4n6/24:0)HMDB
Diacylglycerol(22:4W6/24:0)HMDB
Diacylglycerol(46:4)HMDB
DiglycerideHMDB
1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-tetracosanoyl-sn-glycerolHMDB
DG(22:4(7Z,10Z,13Z,16Z)/24:0/0:0)Lipid Annotator
Chemical FormulaC49H88O5
Average Molecular Weight757.22
Monoisotopic Molecular Weight756.663175926
IUPAC Name(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-hydroxypropan-2-yl tetracosanoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C49H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,47,50H,3-11,13,15-17,19,21-24,26,28-30,32,34-46H2,1-2H3/b14-12-,20-18-,27-25-,33-31-/t47-/m0/s1
InChI KeyJTRQUZDNVIYNEW-OJSYVTGYSA-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
logP10.86ALOGPS
logP16.78ChemAxon
logS-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 Count44ChemAxon
Refractivity236.58 m³·mol⁻¹ChemAxon
Polarizability99.39 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-0000000900-187e9aeeefc017d7b82dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0009900900-cd6966d3871b59f64b51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-009i-0009900900-d442613fc7c7a48036e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-c464baa5cfa79377e808View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0008800900-2b1a1599900b7c8f9550View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-009i-0008800900-e92f110fa633f466330aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-5e4b0c19293f414b4ee2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-5e4b0c19293f414b4ee2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dk-0001900000-7a33cafb3487dab18262View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1006300900-f2c5bc134fb1a72aad9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05ur-3009100000-8b67f86b2c49ca794445View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-2009000000-bc9de42c4c933b0a1665View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-5109301600-f70d32c792ec8b45e2d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2109100100-a6bff4ff8d4b56e05f9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uyi-5619000000-c38e12a8c6f6b3eed27aView 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 IDHMDB0007702
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024895
KNApSAcK IDNot Available
Chemspider ID24766363
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478455
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(22:4(7Z,10Z,13Z,16Z)/24:0/0:0) → Cytidine monophosphate + PE(22:4(7Z,10Z,13Z,16Z)/24:0)details