Showing metabocard for DG(16:0/24:1(15Z)/0:0) (BMDB0007123)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 23:31:02 UTC
Update Date2020-05-21 16:26:25 UTC
BMDB IDBMDB0007123
Secondary Accession Numbers
  • BMDB07123
Metabolite Identification
Common NameDG(16:0/24:1(15Z)/0:0)
DescriptionDG(16:0/24:1(15Z)/0:0), also known as dg(16:0/24:1(15z)/0:0) or DAG(16:0/24:1), belongs to the class of organic compounds known as 1,2-dg(16:0/24:1(15z)/0:0)s. These are dg(16:0/24:1(15z)/0:0)s containing a glycerol acylated at positions 1 and 2. DG(16:0/24:1(15Z)/0:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). CDP-Ethanolamine and DG(16:0/24:1(15Z)/0:0) can be converted into cytidine monophosphate and PE(16:0/24:1(15Z)); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. In cattle, DG(16:0/24:1(15Z)/0:0) is involved in the metabolic pathway called phosphatidylethanolamine biosynthesis pe(16:0/24:1(15Z)) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Palmitoyl-2-nervonoyl-sn-glycerolHMDB
DAG(16:0/24:1)HMDB
DAG(16:0/24:1N9)HMDB
DAG(16:0/24:1W9)HMDB
DAG(40:1)HMDB
DG(16:0/24:1)HMDB
DG(16:0/24:1N9)HMDB
DG(16:0/24:1W9)HMDB
DG(40:1)HMDB
DiacylglycerolHMDB
Diacylglycerol(16:0/24:1)HMDB
Diacylglycerol(16:0/24:1n9)HMDB
Diacylglycerol(16:0/24:1W9)HMDB
Diacylglycerol(40:1)HMDB
DiglycerideHMDB
1-Hexadecanoyl-2-(15Z-tetracosanoyl)-sn-glycerolHMDB
DG(16:0/24:1(15Z)/0:0)Lipid Annotator
Chemical FormulaC43H82O5
Average Molecular Weight679.1082
Monoisotopic Molecular Weight678.616225734
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (15Z)-tetracos-15-enoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C43H82O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,41,44H,3-16,19-40H2,1-2H3/b18-17-/t41-/m0/s1
InChI KeyFXLDYAJCMQYCHG-FKQJZCQMSA-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
logP10.66ALOGPS
logP15.2ChemAxon
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 Count41ChemAxon
Refractivity205.62 m³·mol⁻¹ChemAxon
Polarizability91.02 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, Positivesplash10-0002-0000009000-e180045cb72aefa59cfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-0009909000-bf5e2bd7b87414922597View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ka-0009909000-956495b2340995c9cebfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-84caf09d9a232f598f45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-84caf09d9a232f598f45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000j-0019700100-bee08d3a0318a88bcaf1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-ff5b6e01a7eb1f07d41fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-0008809000-334e1d4d596840cd1ed5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ka-0008809000-a5c9d9a0f25b8ca041feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1037109000-bd77ac7cf778763a553dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2093100000-f70f659330dc5e2464deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-2395000000-c2026a0a75308c0f2c01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0092-1219416000-787d41d71238dac2aef0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-4229101000-c12802e20dca6d76d099View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fs-8915300000-7df8c6aeb45c3200b0d2View 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 IDHMDB0007123
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024317
KNApSAcK IDNot Available
Chemspider ID24765937
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478032
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(16:0/24:1(15Z)/0:0) → Cytidine monophosphate + PE(16:0/24:1(15Z))details