ContaminantDB: PE(15:0/15:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 12:35:17 UTC

Update Date

2026-04-05 14:23:57 UTC

Accession Number

CHEM038209

Identification

Common Name

PE(15:0/15:0)

Class

Small Molecule

Description

PE(15:0/15:0), also known as GPEtn(30:0), 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(15:0/15:0) is considered to be a glycerophosphoethanolamine lipid molecule. PE(15:0/15:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PE(15:0/15:0) exists in all living species, ranging from bacteria to humans. PE(15:0/15:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(15:0/15:0) can be biosynthesized from CDP-ethanolamine and DG(15:0/15:0/0:0) through the action of the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(15:0/15:0) can be biosynthesized from PS(15:0/15:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Furthermore, PE(15:0/15:0) can be biosynthesized from PS(15:0/15:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(15:0/15:0) can be biosynthesized from CDP-ethanolamine and DG(15:0/15:0/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(15:0/15:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(15:0/15:0) pathway and phosphatidylethanolamine biosynthesis pe(15:0/15:0) pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phophatidylethanolamine(30:0)	HMDB
GPEtn(30:0)	HMDB
Phophatidylethanolamine(15:0/15:0)	HMDB
GPEtn(15:0/15:0)	HMDB
PE(30:0)	HMDB
1,2-Dipentadecanoyl-rac-glycero-3-phosphoethanolamine	HMDB
PE(15:0/15:0)	Lipid Annotator

Chemical Formula

C₃₅H₇₀NO₈P

Average Molecular Mass

663.918 g/mol

Monoisotopic Mass

663.484 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2-aminoethoxy)[(2R)-2,3-bis(pentadecanoyloxy)propoxy]phosphinic acid

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C35H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32,36H2,1-2H3,(H,39,40)/t33-/m1/s1

InChI Key

SKVKIGSFTGVBOX-MGBGTMOVSA-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 (LMGP02010106 )

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	0.00014 g/L	ALOGPS
logP	7.58	ALOGPS
logP	9.56	ChemAxon
logS	-6.7	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	37	ChemAxon
Refractivity	181.8 m³·mol⁻¹	ChemAxon
Polarizability	81.18 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_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0010009000-bf29f526b3dc0d75633c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0010009000-bf29f526b3dc0d75633c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-0390306000-fd0bac05e999301c30ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000019000-3f586d70d000f4c90456	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0229-0010397000-b713a42cf9979cdc673a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0010393000-52febe36836d24fa12c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000019000-27a6d8e9e665f36a6b5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000019000-9ea22d3f36be46f12634	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0100119000-650225973346e61e9fe9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000019000-c3fe7ec191a9b8064e7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0229-0010397000-921c36e50d223c4dc0ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0010393000-c16f7bf68f2bba11abd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0010009000-8e6a6ac250ece931a464	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0010009000-8e6a6ac250ece931a464	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-0390306000-a2e8b4c198b5caa82b49	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

HMDB0008889

FooDB ID

FDB026079

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

9546807

Kegg Compound ID

Not Available

YMDB ID

YMDB14032

ECMDB ID

ECMDB24106

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

PE(15:0/15:0) (CHEM038209)

Structure for CHEM038209: PE(15:0/15:0)