PE(24:0/24:0) (CHEM039057)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 15:19:25 UTC
Update Date2016-11-09 01:21:59 UTC
Accession NumberCHEM039057
Identification
Common NamePE(24:0/24:0)
ClassSmall Molecule
DescriptionPE(24:0/24:0), also known as GPEtn(48:0), 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(24:0/24:0) is possibly soluble (in water) and a very strong basic compound (based on its pKa). PE(24:0/24:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(24:0/24:0) can be biosynthesized from CDP-ethanolamine and DG(24:0/24:0/0:0); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(24:0/24:0) can be biosynthesized from PS(24:0/24:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Furthermore, PE(24:0/24:0) can be biosynthesized from PS(24:0/24:0); which is mediated by the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(24:0/24:0) can be biosynthesized from CDP-ethanolamine and DG(24:0/24:0/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(24:0/24:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(24:0/24:0) pathway and phosphatidylethanolamine biosynthesis pe(24:0/24:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-dilignoceroyl-rac-glycero-3-phosphoethanolamineLipid Annotator, HMDB
PE(24:0/24:0)Lipid Annotator
Phophatidylethanolamine(24:0/24:0)Lipid Annotator, HMDB
GPEtn(24:0/24:0)Lipid Annotator, HMDB
GPEtn(48:0)Lipid Annotator, HMDB
Phophatidylethanolamine(48:0)Lipid Annotator, HMDB
1,2-ditetracosanoyl-rac-glycero-3-phosphoethanolamineLipid Annotator, HMDB
PE(48:0)Lipid Annotator, HMDB
Chemical FormulaC53H106NO8P
Average Molecular Mass916.384 g/mol
Monoisotopic Mass915.766 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-aminoethoxy)[(2R)-2,3-bis(tetracosanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-2,3-bis(tetracosanoyloxy)propoxyphosphinic acid
SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C53H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51H,3-50,54H2,1-2H3,(H,57,58)/t51-/m1/s1
InChI KeyBZUNRSOACSOEBT-NLXJDERGSA-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 Solubility3.3e-05 g/LALOGPS
logP9.92ALOGPS
logP17.56ChemAxon
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 Count55ChemAxon
Refractivity264.62 m³·mol⁻¹ChemAxon
Polarizability119.82 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, Negativesplash10-03di-0001000009-a480fee3380634b8fe5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0001000009-a480fee3380634b8fe5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-0309030006-9c03f4a76a803decf7dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0001000009-24071adeb300f4d3f7dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0001000009-24071adeb300f4d3f7dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-0309030006-08311ae0361fbc5ee1d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000119-ae6ab05def47bddf0a68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-0000130916-01a245b542c101e8dbb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000130911-71ce4ac87e151f6df056Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000119-617cc6df0b8c18dc33d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-0000130916-fbec4b1340f056fd54dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000130911-80020ece3d684482e9baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000109-d0d246d7c6f581226e50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-0000000229-8a3e9ce70715772f1a39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0100010191-fee81e29782720991af2Spectrum
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 IDHMDB0009739
FooDB IDFDB026929
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24769179
ChEBI IDNot Available
PubChem Compound ID53480011
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available