Showing metabocard for DG(22:1(13Z)/24:0/0:0) (BMDB0007644)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 23:41:32 UTC
Update Date2020-05-21 16:26:48 UTC
BMDB IDBMDB0007644
Secondary Accession Numbers
  • BMDB07644
Metabolite Identification
Common NameDG(22:1(13Z)/24:0/0:0)
DescriptionDG(22:1(13Z)/24:0/0:0), also known as dg(22:1(13z)/24:0/0:0) or DAG(22:1/24:0), belongs to the class of organic compounds known as 1,2-dg(22:1(13z)/24:0/0:0)s. These are dg(22:1(13z)/24:0/0:0)s containing a glycerol acylated at positions 1 and 2. DG(22:1(13Z)/24:0/0:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). DG(22:1(13Z)/24:0/0:0) participates in a number of enzymatic reactions, within cattle. In particular, DG(22:1(13Z)/24:0/0:0) can be biosynthesized from PA(22:1(13Z)/24:0); which is mediated by the enzyme phosphatidate phosphatase. In addition, DG(22:1(13Z)/24:0/0:0) and tetracosanoyl-CoA can be converted into TG(22:1(13Z)/24:0/24:0) through its interaction with the enzyme dg(22:1(13z)/24:0/0:0) O-acyltransferase. In cattle, DG(22:1(13Z)/24:0/0:0) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(22:1(13Z)/24:0/24:0) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Diacylglycerol(22:1/24:0)HMDB
1-Erucoyl-2-lignoceroyl-sn-glycerolHMDB
DAG(22:1/24:0)HMDB
DG(22:1/24:0)HMDB
DiglycerideHMDB
DG(46:1)HMDB
DiacylglycerolHMDB
DAG(46:1)HMDB
1-(13Z-Docosenoyl)-2-tetracosanoyl-sn-glycerolHMDB
Diacylglycerol(46:1)HMDB
DG(22:1(13Z)/24:0/0:0)Lipid Annotator
Chemical FormulaC49H94O5
Average Molecular Weight763.2677
Monoisotopic Molecular Weight762.710126118
IUPAC Name(2S)-1-[(13Z)-docos-13-enoyloxy]-3-hydroxypropan-2-yl tetracosanoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C49H94O5/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/h18,20,47,50H,3-17,19,21-46H2,1-2H3/b20-18-/t47-/m0/s1
InChI KeyILXJLKSBHWRFDT-ANOXUIHHSA-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
logP10.89ALOGPS
logP17.87ChemAxon
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 Count47ChemAxon
Refractivity233.23 m³·mol⁻¹ChemAxon
Polarizability103.66 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, Positivesplash10-001i-0000000900-d4d738a8972d19ce1102View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0009900900-8a7e438c5273c1e7338bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-0009900900-36ea032ef4fca05439c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-35e803bfd9b9cf1028d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0008800900-6c347e22bd7157751057View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-0008800900-cf855423a086a3367530View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w29-2119300600-3e0de1de5fdeb01a18a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udj-1109200100-5a0c46ea18fb978a81a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-8529200000-045f1229bfa6f61a2330View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-dd8f34a1017adb314e92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-dd8f34a1017adb314e92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014k-0001900000-b9f63027befccf668666View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dr-0009200500-d5ee0872daf34a8111f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014s-2009100000-6ca788d51f44b7765ad0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014s-1109000000-72745046014d7e7bd483View 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 IDHMDB0007644
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024837
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478404
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(22:1(13Z)/24:0/0:0) → Cytidine monophosphate + PE(22:1(13Z)/24:0)details