PE(22:0/22:0) (CHEM038821)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 14:28:56 UTC
Update Date2016-11-09 01:21:57 UTC
Accession NumberCHEM038821
Identification
Common NamePE(22:0/22:0)
ClassSmall Molecule
DescriptionPE(22:0/22:0), also known as PE(44:0), 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(22:0/22:0) is considered to be a glycerophosphoethanolamine lipid molecule. PE(22:0/22:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PE(22:0/22:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(22:0/22:0) can be biosynthesized from CDP-ethanolamine and DG(22:0/22:0/0:0); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(22:0/22:0) can be biosynthesized from PS(22:0/22:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Furthermore, PE(22:0/22:0) can be biosynthesized from PS(22:0/22:0); which is mediated by the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(22:0/22:0) can be biosynthesized from CDP-ethanolamine and DG(22:0/22:0/0:0); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(22:0/22:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(22:0/22:0) pathway and phosphatidylethanolamine biosynthesis pe(22:0/22:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Phophatidylethanolamine(44:0)HMDB
1,2-Dibehenoyl-rac-glycero-3-phosphoethanolamineHMDB
PE(44:0)HMDB
GPEtn(44:0)HMDB
Phophatidylethanolamine(22:0/22:0)HMDB
1,2-Didocosanoyl-rac-glycero-3-phosphoethanolamineHMDB
GPEtn(22:0/22:0)HMDB
PE(22:0/22:0)Lipid Annotator
Chemical FormulaC49H98NO8P
Average Molecular Mass860.278 g/mol
Monoisotopic Mass859.703 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-aminoethoxy)[(2R)-2,3-bis(docosanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-2,3-bis(docosanoyloxy)propoxy)phosphinic acid
SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C49H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47H,3-46,50H2,1-2H3,(H,53,54)/t47-/m1/s1
InChI KeyTZFNCLDMKUFURD-QZNUWAOFSA-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 Solubility3.7e-05 g/LALOGPS
logP9.72ALOGPS
logP15.79ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity246.22 m³·mol⁻¹ChemAxon
Polarizability111.24 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, Negativesplash10-0a4i-0001000090-766e0e9dddbaafdc8341Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0001000090-766e0e9dddbaafdc8341Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-0309030060-806dd95d39920109a902Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000190-addb6e018e1b5df881eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02t9-0001030970-0fab841f2dab392fed85Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0001030930-fd11a49d9e432b480859Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000190-0c46c36afa57013d98a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000190-383c77aa0c34fa77cddcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0100100190-dc7115d746b9d4b22921Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000190-e203f7104b20ec2c84ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02t9-0001030970-2f11b46b8028ae2f83a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0001030930-8412dbb5f836260f0cc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0001000090-309d87b03eb266297b57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0001000090-309d87b03eb266297b57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-0309030060-fe0a9d1892a4b35005daSpectrum
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 IDHMDB0009501
FooDB IDFDB026691
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 ID9546867
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available