Showing metabocard for PE(24:1(15Z)/24:1(15Z)) (BMDB0009773)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-10-03 17:49:59 UTC
Update Date2020-05-21 16:26:51 UTC
BMDB IDBMDB0009773
Secondary Accession Numbers
  • BMDB09773
Metabolite Identification
Common NamePE(24:1(15Z)/24:1(15Z))
DescriptionPE(24:1(15Z)/24:1(15Z)), also known as GPEtn(24:1/24:1) or GPEtn(48:2), belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. PE(24:1(15Z)/24:1(15Z)) is possibly soluble (in water) and a very strong basic compound (based on its pKa). PE(24:1(15Z)/24:1(15Z)) participates in a number of enzymatic reactions, within cattle. In particular, PE(24:1(15Z)/24:1(15Z)) can be biosynthesized from PS(24:1(15Z)/24:1(15Z)); which is mediated by the enzyme phosphatidylserine decarboxylase. Furthermore, Cytidine monophosphate and PE(24:1(15Z)/24:1(15Z)) can be biosynthesized from CDP-ethanolamine and DG(24:1(15Z)/24:1(15Z)/0:0); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. Furthermore, Cytidine monophosphate and PE(24:1(15Z)/24:1(15Z)) can be biosynthesized from CDP-ethanolamine and DG(24:1(15Z)/24:1(15Z)/0:0); which is mediated by the enzyme choline/ethanolaminephosphotransferase. Finally, PE(24:1(15Z)/24:1(15Z)) can be biosynthesized from PS(24:1(15Z)/24:1(15Z)); which is catalyzed by the enzyme phosphatidylserine decarboxylase. In cattle, PE(24:1(15Z)/24:1(15Z)) is involved in a couple of metabolic pathways, which include phosphatidylethanolamine biosynthesis pe(24:1(15Z)/24:1(15Z)) pathway and phosphatidylcholine biosynthesis PC(24:1(15Z)/24:1(15Z)) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Phophatidylethanolamine(24:1/24:1)Lipid Annotator, HMDB
PE(48:2)Lipid Annotator, HMDB
GPEtn(24:1/24:1)Lipid Annotator, HMDB
PE(24:1(15Z)/24:1(15Z))Lipid Annotator
Phophatidylethanolamine(48:2)Lipid Annotator, HMDB
GPEtn(48:2)Lipid Annotator, HMDB
1,2-dinervonoyl-rac-glycero-3-phosphoethanolamineLipid Annotator, HMDB
1,2-di(15Z-tetracosanoyl)-rac-glycero-3-phosphoethanolamineLipid Annotator, HMDB
PE(24:1/24:1)Lipid Annotator, HMDB
GPEtn(24:1n9/24:1n9)HMDB
GPEtn(24:1W9/24:1W9)HMDB
PE(24:1N9/24:1N9)HMDB
PE(24:1W9/24:1W9)HMDB
Phophatidylethanolamine(24:1n9/24:1n9)HMDB
Phophatidylethanolamine(24:1W9/24:1W9)HMDB
Chemical FormulaC53H102NO8P
Average Molecular Weight912.3526
Monoisotopic Molecular Weight911.734305757
IUPAC Name(2-aminoethoxy)[(2R)-2,3-bis[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-2,3-bis[(15Z)-tetracos-15-enoyloxy]propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C53H102NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,51H,3-16,21-50,54H2,1-2H3,(H,57,58)/b19-17-,20-18-/t51-/m1/s1
InChI KeyREBNGRCYRVOPFC-ANJASHEISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentPhosphatidylethanolamines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphoethanolamine
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Primary amine
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • 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
  • Intracellular 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
logP10.01ALOGPS
logP16.84ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity266.85 m³·mol⁻¹ChemAxon
Polarizability116.49 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 (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0001000009-f6df55e91792b31a3422View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0001000009-f6df55e91792b31a3422View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-0309030006-942060b86970b4a5b20bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000119-963a7db30755d542760aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0229-0000130916-fc0271d6a92bd068c193View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000130911-13f6a13516430c14a7d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000109-ae0144baa294d373d405View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-0000000229-c313932453ddee4eab0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0100010191-ffad2edef5c7171fb601View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0001000009-a5c4cdb0caa691589d52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0001000009-a5c4cdb0caa691589d52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-0309030006-e3d549ee66f62f940705View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000119-41f4f2270cb5c43fbe2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0229-0000130916-382494c28f36d3f8e64aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000130911-0498c3dfd5c93253eb4dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
  • Membrane
Biospecimen Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
BrainExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0009773
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24769213
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480045
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(24:1(15Z)/24:1(15Z)/0:0) → Cytidine monophosphate + PE(24:1(15Z)/24:1(15Z))details