ContaminantDB: PE(18:0/18:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 12:50:27 UTC

Update Date

2016-11-09 01:21:51 UTC

Accession Number

CHEM038311

Identification

Common Name

PE(18:0/18:0)

Class

Small Molecule

Description

PE(18:0/18:0), also known as pe(18:0/18:0) or pe(18:0/18:0), 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(18:0/18:0) is considered to be a glycerophosphoethanolamine lipid molecule. PE(18:0/18:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PE(18:0/18:0) exists in all living species, ranging from bacteria to humans. PE(18:0/18:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(18:0/18:0) can be biosynthesized from CDP-ethanolamine and DG(18:0/18:0/0:0); which is mediated by the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(18:0/18:0) can be biosynthesized from PS(18:0/18:0) through the action of the enzyme phosphatidylserine decarboxylase. Furthermore, PE(18:0/18:0) can be biosynthesized from PS(18:0/18:0); which is mediated by the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(18:0/18:0) can be biosynthesized from CDP-ethanolamine and DG(18:0/18:0/0:0) through the action of the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(18:0/18:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(18:0/18:0) pathway and phosphatidylethanolamine biosynthesis pe(18:0/18:0) pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ammonioethyl (2R)-2,3-bis(stearoyloxy)propyl phosphate	ChEBI
2-Ammonioethyl (2R)-2,3-bis(stearoyloxy)propyl phosphoric acid	Generator
1,2-Distearoylphosphatidylethanolamine, (R)-isomer	HMDB
DC18PE	HMDB
Distearoyl-L-phosphatidylethanolamine	HMDB
1,2-Dioctadecanoyl-sn-glycero-3-phosphoethanolamine	HMDB
1,2-Distearoylphosphatidylethanolamine, (S)-isomer	HMDB
1,2-Distearoylphosphatidylethanolamine	HMDB
1,2-Distearoylphosphatidylethanolamine, (+-)-isomer	HMDB
DSPE	HMDB
GPEtn(18:0/18:0)	HMDB
PE(36:0)	HMDB
Phophatidylethanolamine(36:0)	HMDB
Phophatidylethanolamine(18:0/18:0)	HMDB
GPEtn(36:0)	HMDB
1,2-Dioctadecanoyl-rac-glycero-3-phosphoethanolamine	HMDB
1,2-Distearoyl-rac-glycero-3-phosphoethanolamine	HMDB
PE(18:0/18:0)	Lipid Annotator

Chemical Formula

C₄₁H₈₂NO₈P

Average Molecular Mass

748.080 g/mol

Monoisotopic Mass

747.578 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

L-β,gamm

SMILES

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

InChI Identifier

InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1

InChI Key

LVNGJLRDBYCPGB-LDLOPFEMSA-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

1,2-distearoylphosphatidylethanolamine (CHEBI:47766 )
Diacylglycerophosphoethanolamines (LMGP02010097 )

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	5.4e-05 g/L	ALOGPS
logP	8.91	ALOGPS
logP	12.23	ChemAxon
logS	-7.1	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	43	ChemAxon
Refractivity	209.41 m³·mol⁻¹	ChemAxon
Polarizability	93.58 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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - IT 40V, negative	splash10-000t-0050400900-6cd50eaec4c5bd9cc4e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - IT 30V, positive	splash10-0a4j-0000009600-48255e2ef051be7e84dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 52V, positive	splash10-0a4i-0000009000-6eb6cd259aab68421309	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-001i-0090000000-2b7039a920928ec43b6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-001i-0090000000-d1c88edcedefe16702cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0090000000-ad7ef028ba66af27d4c3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0090000000-562c4cef385ea8ac8ca6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0010000900-60329d5a7c12551bbc42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0010000900-60329d5a7c12551bbc42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-0390300600-067b245407347d117669	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000001900-4a7b6d9013d36f909f90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-0001309700-eeada937f3ad0f7968a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0001309300-f72f58cbd9cb16b1f4d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000001900-50a418c4f44c815f6289	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-0000001900-34619ad7f9118f8f3038	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0100101900-6718aff73f7bb076a558	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000001900-bbbbfd5d071fd445575f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-0001309700-96819fbf9850a4df1ffe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0001309300-60566be72def6d31ad0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0010000900-6bd6d72f410de62ad700	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0010000900-6bd6d72f410de62ad700	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-0390300600-96208b51ba43ac55e684	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

HMDB0008991

FooDB ID

FDB026181

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

PEH

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

39934

PubChem Compound ID

447078

Kegg Compound ID

Not Available

YMDB ID

YMDB14164

ECMDB ID

ECMDB24120

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

PE(18:0/18:0) (CHEM038311)

Structure for CHEM038311: PE(18:0/18:0)