ContaminantDB: PE(14:0/14:0)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 12:24:09 UTC

Update Date

2026-08-22 11:20:14 UTC

Accession Number

CHEM038141

Identification

Common Name

PE(14:0/14:0)

Class

Small Molecule

Description

PE(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 Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Dimyristoylphosphatidylethanolamine	HMDB
DMPE	HMDB
PE(28:0)	HMDB
GPEtn(28:0)	HMDB
GPEtn(14:0/14:0)	HMDB
Phophatidylethanolamine(28:0)	HMDB
1,2-Dimyristoyl-rac-glycero-3-phosphoethanolamine	HMDB
1,2-Ditetradecanoyl-rac-glycero-3-phosphoethanolamine	HMDB
Phophatidylethanolamine(14:0/14:0)	HMDB
1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine	HMDB
1,2-Ditetradecanoyl-sn-glycero-3-phosphoethanolamine	HMDB
Dimyristoyl cephalin	HMDB
Tetradecanoic acid, (1R)-1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester	HMDB
PE(14:0/14:0)	Lipid Annotator

Chemical Formula

C₃₃H₆₆NO₈P

Average Molecular Mass

635.864 g/mol

Monoisotopic Mass

635.453 g/mol

CAS Registry Number

Not Available

IUPAC Name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

Traditional Name

2-aminoethoxy((2R)-2,3-bis(tetradecanoyloxy)propoxy)phosphinic acid

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=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 Key

NEZDNQCXEZDCBI-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Phosphatidylethanolamines

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 Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphoethanolamines (LMGP02010352 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0002 g/L	ALOGPS
logP	7.06	ALOGPS
logP	8.67	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.38 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	172.6 m³·mol⁻¹	ChemAxon
Polarizability	76.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0010009000-6d6f74a433c2e2723cd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0010009000-6d6f74a433c2e2723cd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-0390306000-9038cf0f0478e5f02ff9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000109000-470823ccf44c645a8bac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-0010905000-0e4cba84714254189647	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0010902000-a9f87916897ba156fbfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0010009000-b19e2ffec592b767d0e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0010009000-b19e2ffec592b767d0e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-0390306000-04e550c53d4828b11284	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000019000-999c75a9b12dda2125cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-0000019000-94fd3647bcad36d1803a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0101019000-1d5f2b3017f1e9f4051c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000109000-cb4377400ad388b2a614	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-0010905000-20841fda513aa1793c46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0010902000-6f24410a84ced3193b6d	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0008821

FooDB ID

FDB026011

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9852308

Kegg Compound ID

Not Available

YMDB ID

YMDB14022

ECMDB ID

ECMDB08821

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

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

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