PE(14:0/15:0) (CHEM038143)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 12:24:19 UTC
Update Date2016-11-09 01:21:49 UTC
Accession NumberCHEM038143
Identification
Common NamePE(14:0/15:0)
ClassSmall Molecule
DescriptionPE(14:0/15:0), also known as GPEtn(29:0), 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(14:0/15:0) is considered to be a glycerophosphoethanolamine lipid molecule. PE(14:0/15:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PE(14:0/15:0) exists in all living species, ranging from bacteria to humans. PE(14:0/15:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(14:0/15:0) can be biosynthesized from CDP-ethanolamine and DG(14:0/15:0/0:0) through the action of the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(14:0/15:0) can be biosynthesized from PS(14:0/15:0) through the action of the enzyme phosphatidylserine decarboxylase. Furthermore, PE(14:0/15:0) can be biosynthesized from PS(14:0/15:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(14:0/15:0) can be biosynthesized from CDP-ethanolamine and DG(14:0/15:0/0:0); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(14:0/15:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(14:0/15:0) pathway and phosphatidylethanolamine biosynthesis pe(14:0/15:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Phophatidylethanolamine(29:0)HMDB
GPEtn(29:0)HMDB
1-Myristoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamineHMDB
Phophatidylethanolamine(14:0/15:0)HMDB
PE(29:0)HMDB
1-Tetradecanoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamineHMDB
GPEtn(14:0/15:0)HMDB
PE(14:0/15:0)Lipid Annotator
Chemical FormulaC34H68NO8P
Average Molecular Mass649.891 g/mol
Monoisotopic Mass649.468 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-aminoethoxy)[(2R)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propoxy)phosphinic acid
SMILES[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C34H68NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31,35H2,1-2H3,(H,38,39)/t32-/m1/s1
InChI KeyVQQFJLCUEFKGHJ-JGCGQSQUSA-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 Solubility0.00016 g/LALOGPS
logP7.3ALOGPS
logP9.12ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity177.2 m³·mol⁻¹ChemAxon
Polarizability78.66 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
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-Hybrid FT , Positivesplash10-0a4i-0000091000-69015474a34e0264edccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0030009000-089e56cc0a6002c141a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0030009000-089e56cc0a6002c141a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004p-0190303000-67505610f16775295ee4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000019000-634940feb5f44a31bd46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-0030697000-8009ccb5bd4927af5cbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0030693000-623874fff19b78d322fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000019000-c3d19ac26af64b132601Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000019000-162cd164f34fef3d3ff3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0101119000-8312f00ba7139447429aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000019000-06f8186109fc6d112425Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-0030697000-9182f32616801d2e3cd7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0030693000-f57c063b8192de5e5e28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0030009000-4a32ea01a7b4875f6d81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0030009000-4a32ea01a7b4875f6d81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004p-0190303000-7bc616dfb02f507fafa0Spectrum
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 IDHMDB0008823
FooDB IDFDB026013
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 ID24178114
Kegg Compound IDNot Available
YMDB IDYMDB14023
ECMDB IDECMDB24103
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available