Showing metabocard for DG(15:0/24:1(15Z)/0:0) (BMDB0007094)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 23:30:28 UTC
Update Date2020-05-21 16:26:23 UTC
BMDB IDBMDB0007094
Secondary Accession Numbers
  • BMDB07094
Metabolite Identification
Common NameDG(15:0/24:1(15Z)/0:0)
DescriptionDG(15:0/24:1(15Z)/0:0), also known as dg(15:0/24:1(15z)/0:0) or DAG(15:0/24:1), belongs to the class of organic compounds known as 1,2-dg(15:0/24:1(15z)/0:0)s. These are dg(15:0/24:1(15z)/0:0)s containing a glycerol acylated at positions 1 and 2. DG(15:0/24:1(15Z)/0:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). CDP-Ethanolamine and DG(15:0/24:1(15Z)/0:0) can be converted into cytidine monophosphate and PE(15:0/24:1(15Z)); which is mediated by the enzyme choline/ethanolaminephosphotransferase. In cattle, DG(15:0/24:1(15Z)/0:0) is involved in the metabolic pathway called phosphatidylethanolamine biosynthesis pe(15:0/24:1(15Z)) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-nervonoyl-sn-glycerolHMDB
DAG(15:0/24:1)HMDB
DAG(15:0/24:1N9)HMDB
DAG(15:0/24:1W9)HMDB
DAG(39:1)HMDB
DG(15:0/24:1)HMDB
DG(15:0/24:1N9)HMDB
DG(15:0/24:1W9)HMDB
DG(39:1)HMDB
DiacylglycerolHMDB
Diacylglycerol(15:0/24:1)HMDB
Diacylglycerol(15:0/24:1n9)HMDB
Diacylglycerol(15:0/24:1W9)HMDB
Diacylglycerol(39:1)HMDB
DiglycerideHMDB
1-Pentadecanoyl-2-(15Z-tetracosanoyl)-sn-glycerolHMDB
DG(15:0/24:1(15Z)/0:0)Lipid Annotator
Chemical FormulaC42H80O5
Average Molecular Weight665.0816
Monoisotopic Molecular Weight664.60057567
IUPAC Name(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C42H80O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,40,43H,3-16,19-39H2,1-2H3/b18-17-/t40-/m0/s1
InChI KeySHYXNKCINZKAKS-JCEJMGBYSA-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
logP10.59ALOGPS
logP14.75ChemAxon
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 Count40ChemAxon
Refractivity201.02 m³·mol⁻¹ChemAxon
Polarizability88.75 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-0000009000-24b6c835d8ffb5f2c6a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-0090909000-0006af1381771d4bb28bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007k-0090909000-b5b2b5dbc1065d593276View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-3129417000-44918b4dd1073d66925cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-5249101000-42275f24533f1b0996c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05bb-8926300000-fb6c14cf40e06d326bcfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-4a4e8926cbff12a323d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-0080809000-fb1035610565611da451View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007k-0080809000-3f0f8ce31a7fe4ceca35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-d00f06e2c488a477934dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000009000-d00f06e2c488a477934dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dk-0019701000-79b13219905e1cfdb674View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-1047109000-2e0992d1ebe16604f17bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-2093100000-b44ec60ca2e48a3c00f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05tf-2495000000-39ca544fa01bcad7a9c5View 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 IDHMDB0007094
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024288
KNApSAcK IDNot Available
Chemspider ID24765927
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478023
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(15:0/24:1(15Z)/0:0) → Cytidine monophosphate + PE(15:0/24:1(15Z))details