Showing metabocard for DG(14:1(9Z)/24:0/0:0) (BMDB0007064)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 23:29:46 UTC
Update Date2020-05-21 16:26:21 UTC
BMDB IDBMDB0007064
Secondary Accession Numbers
  • BMDB07064
Metabolite Identification
Common NameDG(14:1(9Z)/24:0/0:0)
DescriptionDG(14:1(9Z)/24:0/0:0), also known as dg(14:1(9z)/24:0/0:0) or DAG(14:1/24:0), belongs to the class of organic compounds known as 1,2-dg(14:1(9z)/24:0/0:0)s. These are dg(14:1(9z)/24:0/0:0)s containing a glycerol acylated at positions 1 and 2. DG(14:1(9Z)/24:0/0:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). DG(14:1(9Z)/24:0/0:0) participates in a number of enzymatic reactions, within cattle. In particular, CDP-Ethanolamine and DG(14:1(9Z)/24:0/0:0) can be converted into cytidine monophosphate and PE(14:1(9Z)/24:0) through the action of the enzyme choline/ethanolaminephosphotransferase. In addition, DG(14:1(9Z)/24:0/0:0) can be biosynthesized from PA(14:1(9Z)/24:0); which is catalyzed by the enzyme phosphatidate phosphatase. In cattle, DG(14:1(9Z)/24:0/0:0) is involved in a couple of metabolic pathways, which include phosphatidylethanolamine biosynthesis pe(14:1(9Z)/24:0) pathway and de novo triacylglycerol biosynthesis TG(14:1(9Z)/24:0/24:1(15Z)) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DiglycerideHMDB
Diacylglycerol(38:1)HMDB
DAG(38:1)HMDB
1-Myristoleoyl-2-lignoceroyl-sn-glycerolHMDB
Diacylglycerol(14:1/24:0)HMDB
DiacylglycerolHMDB
DAG(14:1/24:0)HMDB
DG(38:1)HMDB
1-(9Z-Tetradecenoyl)-2-tetracosanoyl-sn-glycerolHMDB
DG(14:1/24:0)HMDB
DG(14:1(9Z)/24:0/0:0)Lipid Annotator
Chemical FormulaC41H78O5
Average Molecular Weight651.055
Monoisotopic Molecular Weight650.584925606
IUPAC Name(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl tetracosanoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-14-12-10-8-6-4-2/h10,12,39,42H,3-9,11,13-38H2,1-2H3/b12-10-/t39-/m0/s1
InChI KeyUTZGYUJNAHEZNG-BAFOCXNNSA-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
logP10.54ALOGPS
logP14.31ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity196.42 m³·mol⁻¹ChemAxon
Polarizability86.76 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 GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(14:1(9Z)/24:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-41a111147518b48db160View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-0090909000-6335ae32ce46c46b4222View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00o0-0090909000-195f36899734b7515fc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0093007000-ec0efa182b1dbd7884d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00vj-4098201000-6143a97f57aaf61d75e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r1-2498000000-d353d72325a7d5aad558View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2219426000-c1b43e7e9de20bc37a80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-3229201000-b839c1eb6b0f1229b620View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pk9-9603200000-a301f7edbbca2b0cb517View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-9359ef56bc4c032da2a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-0080809000-0545bf7e198953283334View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00o0-0080809000-4daa3782a2950fdde93bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-4127af242e0db0c15575View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-4127af242e0db0c15575View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-0019701000-9195f87d6fc52977a8b6View 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 IDHMDB0007064
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477999
PDB IDNot Available
ChEBI ID88707
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(14:1(9Z)/24:0/0:0) → Cytidine monophosphate + PE(14:1(9Z)/24:0)details