ContaminantDB: PE(15:0/24:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 12:39:29 UTC

Update Date

2016-11-09 01:21:50 UTC

Accession Number

CHEM038234

Identification

Common Name

PE(15:0/24:0)

Class

Small Molecule

Description

PE(15:0/24:0), also known as PE(39:0), 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(15:0/24:0) is possibly soluble (in water) and a very strong basic compound (based on its pKa). PE(15:0/24:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(15:0/24:0) can be biosynthesized from CDP-ethanolamine and DG(15:0/24:0/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(15:0/24:0) can be biosynthesized from PS(15:0/24:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Furthermore, PE(15:0/24:0) can be biosynthesized from PS(15:0/24:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(15:0/24:0) can be biosynthesized from CDP-ethanolamine and DG(15:0/24:0/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(15:0/24:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(15:0/24:0) pathway and phosphatidylethanolamine biosynthesis pe(15:0/24:0) pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phophatidylethanolamine(15:0/24:0)	HMDB
PE(39:0)	HMDB
1-Pentadecanoyl-2-lignoceroyl-sn-glycero-3-phosphoethanolamine	HMDB
GPEtn(15:0/24:0)	HMDB
Phophatidylethanolamine(39:0)	HMDB
1-Pentadecanoyl-2-tetracosanoyl-sn-glycero-3-phosphoethanolamine	HMDB
GPEtn(39:0)	HMDB
PE(15:0/24:0)	Lipid Annotator

Chemical Formula

C₄₄H₈₈NO₈P

Average Molecular Mass

790.145 g/mol

Monoisotopic Mass

789.625 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

2-aminoethoxy(2R)-3-(pentadecanoyloxy)-2-(tetracosanoyloxy)propoxyphosphinic acid

SMILES

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

InChI Identifier

InChI=1S/C44H88NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h42H,3-41,45H2,1-2H3,(H,48,49)/t42-/m1/s1

InChI Key

VYBCJTRCGBXKFD-HUESYALOSA-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

Not Available

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	4.2e-05 g/L	ALOGPS
logP	9.32	ALOGPS
logP	13.56	ChemAxon
logS	-7.3	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	46	ChemAxon
Refractivity	223.21 m³·mol⁻¹	ChemAxon
Polarizability	100.56 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0011000900-12a5a7fccb3327ef580f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0011000900-12a5a7fccb3327ef580f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014x-0399330600-ccbecba808f4ba30b834	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000001900-c3aa0e82be348d0507c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-0010439700-0c20ed82ee4c77041569	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0010439300-3bb2d78e0e5e85fcfb47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000001090-283a6396ce2a3a6c8fbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000002290-02346059f010f176f465	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0100111910-3d80fad02e44331d31ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0011000900-e9b457a40bc0a03ff890	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0011000900-e9b457a40bc0a03ff890	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014x-0399330600-87c91ba5eeafc53bbaa8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000001900-71fa857510ba26439fbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-0010439700-9230b8702aba7f7e37fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0010439300-b79176678f2cf6b14ea8	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

HMDB0008914

FooDB ID

FDB026104

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

53479581

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

PE(15:0/24:0) (CHEM038234)

Structure for CHEM038234: PE(15:0/24:0)