PE(15:0/20:0) (CHEM038219)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 12:36:40 UTC
Update Date2016-11-09 01:21:50 UTC
Accession NumberCHEM038219
Identification
Common NamePE(15:0/20:0)
ClassSmall Molecule
DescriptionPE(15:0/20:0), also known as GPEtn(35:0), 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. Thus, PE(15:0/20:0) is considered to be a glycerophosphoethanolamine lipid molecule. PE(15:0/20:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PE(15:0/20:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(15:0/20:0) can be biosynthesized from CDP-ethanolamine and DG(15:0/20:0/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(15:0/20:0) can be biosynthesized from PS(15:0/20:0) through the action of the enzyme phosphatidylserine decarboxylase. Furthermore, PE(15:0/20:0) can be biosynthesized from PS(15:0/20:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(15:0/20:0) can be biosynthesized from CDP-ethanolamine and DG(15:0/20:0/0:0); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(15:0/20:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(15:0/20:0) pathway and phosphatidylethanolamine biosynthesis pe(15:0/20:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Phophatidylethanolamine(15:0/20:0)HMDB
GPEtn(35:0)HMDB
Phophatidylethanolamine(35:0)HMDB
1-Pentadecanoyl-2-arachidonyl-sn-glycero-3-phosphoethanolamineHMDB
GPEtn(15:0/20:0)HMDB
1-Pentadecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamineHMDB
PE(35:0)HMDB
PE(15:0/20:0)Lipid Annotator
Chemical FormulaC40H80NO8P
Average Molecular Mass734.039 g/mol
Monoisotopic Mass733.562 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-aminoethoxy)[(2R)-2-(icosanoyloxy)-3-(pentadecanoyloxy)propoxy]phosphinic acid
Traditional Namephosphatidylethanolamine
SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1
InChI KeyNJGIRBISCGPRPF-KXQOOQHDSA-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 Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.2e-05 g/LALOGPS
logP8.72ALOGPS
logP11.78ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity204.81 m³·mol⁻¹ChemAxon
Polarizability91.98 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0011000900-a9caee340950e23cd994Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0011000900-a9caee340950e23cd994Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01po-0399410600-3bae60adf7931347870aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000010900-58b21b9767cba9b63e69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-0011390600-d379e3ecf9ba5731f896Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0011390200-569d96a043f65f0445c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000010900-913f192ece8e45a8dd40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-0011390600-aea7de3853d0d72aff82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0011390200-0a0a5640b3b765ff2f9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000001900-de35e63ad49a35ca4040Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000001900-c873d31fb10e2ce3d8beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0100201900-7c012abb7ab46cbc42a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0011000900-501dba359358c3ebc534Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0011000900-501dba359358c3ebc534Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01po-0399410600-05b13bf04873661354c1Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0008899
FooDB IDFDB026089
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID131145
PubChem Compound ID446872
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available