PE(14:0/14:0) (CHEM038141)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 12:24:09 UTC
Update Date2016-11-09 01:21:49 UTC
Accession NumberCHEM038141
Identification
Common NamePE(14:0/14:0)
ClassSmall Molecule
DescriptionPE(14:0/14:0), also known as pe(14:0/14:0) or PE(28:0), 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(14:0/14:0) is considered to be a glycerophosphoethanolamine lipid molecule. PE(14:0/14:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PE(14:0/14:0) exists in all living species, ranging from bacteria to humans. PE(14:0/14:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(14:0/14:0) can be biosynthesized from CDP-ethanolamine and DG(14:0/14:0/0:0); which is mediated by the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(14:0/14:0) can be biosynthesized from PS(14:0/14:0) through its interaction with the enzyme phosphatidylserine decarboxylase. Furthermore, PE(14:0/14:0) can be biosynthesized from PS(14:0/14:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(14:0/14:0) can be biosynthesized from CDP-ethanolamine and DG(14:0/14:0/0:0); which is mediated by the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(14:0/14:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(14:0/14:0) pathway and phosphatidylethanolamine biosynthesis pe(14:0/14:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-DimyristoylphosphatidylethanolamineHMDB
DMPEHMDB
PE(28:0)HMDB
GPEtn(28:0)HMDB
GPEtn(14:0/14:0)HMDB
Phophatidylethanolamine(28:0)HMDB
1,2-Dimyristoyl-rac-glycero-3-phosphoethanolamineHMDB
1,2-Ditetradecanoyl-rac-glycero-3-phosphoethanolamineHMDB
Phophatidylethanolamine(14:0/14:0)HMDB
1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamineHMDB
1,2-Ditetradecanoyl-sn-glycero-3-phosphoethanolamineHMDB
Dimyristoyl cephalinHMDB
Tetradecanoic acid, (1R)-1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl esterHMDB
PE(14:0/14:0)Lipid Annotator
Chemical FormulaC33H66NO8P
Average Molecular Mass635.864 g/mol
Monoisotopic Mass635.453 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-aminoethoxy)[(2R)-2,3-bis(tetradecanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-2,3-bis(tetradecanoyloxy)propoxy)phosphinic acid
SMILES[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC
InChI IdentifierInChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m1/s1
InChI KeyNEZDNQCXEZDCBI-WJOKGBTCSA-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 Solubility0.0002 g/LALOGPS
logP7.06ALOGPS
logP8.67ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity172.6 m³·mol⁻¹ChemAxon
Polarizability76.48 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 (TMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0010009000-6d6f74a433c2e2723cd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0010009000-6d6f74a433c2e2723cd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-0390306000-9038cf0f0478e5f02ff9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000109000-470823ccf44c645a8bacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-0010905000-0e4cba84714254189647Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0010902000-a9f87916897ba156fbfeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0010009000-b19e2ffec592b767d0e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0010009000-b19e2ffec592b767d0e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-0390306000-04e550c53d4828b11284Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000019000-999c75a9b12dda2125cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-0000019000-94fd3647bcad36d1803aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0101019000-1d5f2b3017f1e9f4051cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000109000-cb4377400ad388b2a614Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-0010905000-20841fda513aa1793c46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0010902000-6f24410a84ced3193b6dSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDHMDB0008821
FooDB IDFDB026011
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 IDNot Available
PubChem Compound ID9852308
Kegg Compound IDNot Available
YMDB IDYMDB14022
ECMDB IDECMDB08821
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available