PE(14:0/24:0) (CHEM038168)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 12:28:19 UTC
Update Date2016-11-09 01:21:49 UTC
Accession NumberCHEM038168
Identification
Common NamePE(14:0/24:0)
ClassSmall Molecule
DescriptionPE(14:0/24:0), also known as GPEtn(38:0), 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(14:0/24:0) is possibly soluble (in water) and a very strong basic compound (based on its pKa). PE(14:0/24:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(14:0/24:0) can be biosynthesized from CDP-ethanolamine and DG(14:0/24:0/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(14:0/24:0) can be biosynthesized from PS(14:0/24:0) through the action of the enzyme phosphatidylserine decarboxylase. Furthermore, PE(14:0/24:0) can be biosynthesized from PS(14:0/24:0) through its interaction with the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(14:0/24:0) can be biosynthesized from CDP-ethanolamine and DG(14:0/24:0/0:0); which is mediated by the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(14:0/24:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(14:0/24:0) pathway and phosphatidylethanolamine biosynthesis pe(14:0/24:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-lignoceroyl-sn-glycero-3-phosphoethanolamineHMDB
GPEtn(14:0/24:0)HMDB
GPEtn(38:0)HMDB
PE(38:0)HMDB
Phophatidylethanolamine(14:0/24:0)HMDB
Phophatidylethanolamine(38:0)HMDB
1-Tetradecanoyl-2-tetracosanoyl-sn-glycero-3-phosphoethanolamineHMDB
PE(14:0/24:0)Lipid Annotator
Chemical FormulaC43H86NO8P
Average Molecular Mass776.119 g/mol
Monoisotopic Mass775.609 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-aminoethoxy)[(2R)-2-(tetracosanoyloxy)-3-(tetradecanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-2-(tetracosanoyloxy)-3-(tetradecanoyloxy)propoxyphosphinic acid
SMILES[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C43H86NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h41H,3-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1
InChI KeyPHTAMEFBOLJOPU-VQJSHJPSSA-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
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 Solubility4.4e-05 g/LALOGPS
logP9.21ALOGPS
logP13.12ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity218.61 m³·mol⁻¹ChemAxon
Polarizability98.11 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0011000900-efd0d751b535a6d5e3f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0011000900-efd0d751b535a6d5e3f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01fr-0399330600-5061b5a51911cfac3dc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0011000900-3fef1244c1bc262960c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0011000900-3fef1244c1bc262960c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01fr-0399330600-4c4533c8634193cc995cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000001900-996a5650ae3eef48ad47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0010439700-074a8dfab7377377874dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0010439300-ed435564930a507e41e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000001900-0b1fcb7771147698de92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0010439700-8659937e9457c0623737Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0010439300-5e12f42f4a85d596c937Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000001900-299d3d516bc91c900ff9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-0000001900-5b9159548ba9c942e567Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0101011900-f5f09796784fb62e38faSpectrum
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 IDHMDB0008848
FooDB IDFDB026038
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24768353
ChEBI IDNot Available
PubChem Compound ID53479557
Kegg Compound IDC00350
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available