PE(16:0/18:0) (CHEM038245)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 12:40:35 UTC
Update Date2016-11-09 01:21:50 UTC
Accession NumberCHEM038245
Identification
Common NamePE(16:0/18:0)
ClassSmall Molecule
DescriptionPE(16:0/18:0), also known as PE(34:0), 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(16:0/18:0) is considered to be a glycerophosphoethanolamine lipid molecule. PE(16:0/18:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PE(16:0/18:0) exists in all living species, ranging from bacteria to humans. PE(16:0/18:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(16:0/18:0) can be biosynthesized from CDP-ethanolamine and DG(16:0/18:0/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(16:0/18:0) can be biosynthesized from PS(16:0/18:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Furthermore, PE(16:0/18:0) can be biosynthesized from PS(16:0/18:0) through the action of the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(16:0/18:0) can be biosynthesized from CDP-ethanolamine and DG(16:0/18:0/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(16:0/18:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(16:0/18:0) pathway and phosphatidylethanolamine biosynthesis pe(16:0/18:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamineChEBI
1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterionChEBI
2-Ammonioethyl (2R)-3-(palmitoyloxy)-2-(stearoyloxy)propyl phosphateChEBI
2-Ammonioethyl (2R)-3-(palmitoyloxy)-2-(stearoyloxy)propyl phosphoric acidGenerator
1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoethanolamineHMDB
PE(34:0)HMDB
Phophatidylethanolamine(16:0/18:0)HMDB
GPEtn(34:0)HMDB
Phophatidylethanolamine(34:0)HMDB
GPEtn(16:0/18:0)HMDB
PE(16:0/18:0)Lipid Annotator
Chemical FormulaC39H78NO8P
Average Molecular Mass720.026 g/mol
Monoisotopic Mass719.547 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy)phosphinic acid
SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
InChI KeyRPJZYOHZALDGKI-DIPNUNPCSA-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 Solubility7.2e-05 g/LALOGPS
logP8.55ALOGPS
logP11.34ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity200.21 m³·mol⁻¹ChemAxon
Polarizability89.93 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, Negativesplash10-014i-0030000900-d01f0610c1548e8f6f8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0030000900-d01f0610c1548e8f6f8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o0-0190300300-c631321a94b0d7e34af4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000010900-0b14a5429a55cf6d290fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-0003690700-c893e69206cb6d588bb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0003690300-000d7db27dab5c62c163Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0030000900-fc882fc5febe1b9d8cf4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0030000900-fc882fc5febe1b9d8cf4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o0-0190300300-a079eb708475a22150a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000010900-81b7222281caab59b7faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-0003690700-f09814e7ac0cf2ea5ecdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0003690300-97177ed1dff44cdeff15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000001900-5b446d8a4167c1c25a47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000004900-9fab83f3b03712a26ceaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0100209100-846a6bab8e79857f5e31Spectrum
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 IDHMDB0008925
FooDB IDFDB026115
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 ID73006
PubChem Compound ID5326793
Kegg Compound IDNot Available
YMDB IDYMDB14138
ECMDB IDECMDB24112
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available