Showing metabocard for PE(15:0/24:0) (BMDB0008914)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-10-03 17:31:57 UTC
Update Date2020-05-21 16:26:23 UTC
BMDB IDBMDB0008914
Secondary Accession Numbers
  • BMDB08914
Metabolite Identification
Common NamePE(15:0/24:0)
DescriptionPE(15:0/24:0), also known as PE(39:0), 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(15:0/24:0) is possibly soluble (in water) and a very strong basic compound (based on its pKa). PE(15:0/24:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(15:0/24:0) can be biosynthesized from CDP-ethanolamine and DG(15:0/24:0/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(15:0/24:0) can be biosynthesized from PS(15:0/24:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Furthermore, PE(15:0/24:0) can be biosynthesized from PS(15:0/24:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(15:0/24:0) can be biosynthesized from CDP-ethanolamine and DG(15:0/24:0/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(15:0/24:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(15:0/24:0) pathway and phosphatidylethanolamine biosynthesis pe(15:0/24:0) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Phophatidylethanolamine(15:0/24:0)HMDB
PE(39:0)HMDB
1-Pentadecanoyl-2-lignoceroyl-sn-glycero-3-phosphoethanolamineHMDB
GPEtn(15:0/24:0)HMDB
Phophatidylethanolamine(39:0)HMDB
1-Pentadecanoyl-2-tetracosanoyl-sn-glycero-3-phosphoethanolamineHMDB
GPEtn(39:0)HMDB
PE(15:0/24:0)Lipid Annotator
Chemical FormulaC44H88NO8P
Average Molecular Weight790.1452
Monoisotopic Molecular Weight789.624755309
IUPAC Name(2-aminoethoxy)[(2R)-3-(pentadecanoyloxy)-2-(tetracosanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-3-(pentadecanoyloxy)-2-(tetracosanoyloxy)propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C44H88NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h42H,3-41,45H2,1-2H3,(H,48,49)/t42-/m1/s1
InChI KeyVYBCJTRCGBXKFD-HUESYALOSA-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
logP9.32ALOGPS
logP13.56ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity223.21 m³·mol⁻¹ChemAxon
Polarizability100.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0011000900-12a5a7fccb3327ef580fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0011000900-12a5a7fccb3327ef580fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014x-0399330600-ccbecba808f4ba30b834View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000001900-c3aa0e82be348d0507c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-0010439700-0c20ed82ee4c77041569View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0010439300-3bb2d78e0e5e85fcfb47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000001090-283a6396ce2a3a6c8fbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000002290-02346059f010f176f465View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0100111910-3d80fad02e44331d31eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0011000900-e9b457a40bc0a03ff890View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0011000900-e9b457a40bc0a03ff890View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014x-0399330600-87c91ba5eeafc53bbaa8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000001900-71fa857510ba26439fbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-0010439700-9230b8702aba7f7e37fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0010439300-b79176678f2cf6b14ea8View 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 IDHMDB0008914
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB026104
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53479581
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(15:0/24:0/0:0) → Cytidine monophosphate + PE(15:0/24:0)details