ContaminantDB: PE(16:0/16:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 12:40:25 UTC

Update Date

2016-11-09 01:21:50 UTC

Accession Number

CHEM038243

Identification

Common Name

PE(16:0/16:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Dihexadecanoyl-sn-glycero-3-phosphoethanolamine	ChEBI
1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine zwitterion	ChEBI
2-Ammonioethyl (2R)-2,3-bis(palmitoyloxy)propyl phosphate	ChEBI
2-Ammonioethyl (2R)-2,3-bis(palmitoyloxy)propyl phosphoric acid	Generator
1,2-Dipalmitoyl-rac-glycerophosphoethanolamine	HMDB
DHPE	HMDB
DPPE	HMDB
1,2-Dihexadecyl-sn-glycero-3-phosphoethanolamine	HMDB
1,2-Dipalmitoyl-3-phosphatidylethanolamine	HMDB
1,2-Dipalmitoyl-3-phosphatidylethanolamine, (+-)-isomer	HMDB
1,2-Dipalmitoyl-3-phosphatidylethanolamine, ion(1-)	HMDB
Dipalmitoyl cephalin	HMDB
Phosphatidylethanolamine dipalmitoate	HMDB
1,2-Dipalmitoyl-3-phosphatidylethanolamine, (R)-isomer	HMDB
Dipalmitoyl phosphatidylethanolamine	HMDB
PE(32:0)	HMDB
Phophatidylethanolamine(16:0/16:0)	HMDB
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine	HMDB
GPEtn(32:0)	HMDB
Phophatidylethanolamine(32:0)	HMDB
1,2-Dihexadecanoyl-rac-glycero-3-phosphoethanolamine	HMDB
GPEtn(16:0/16:0)	HMDB
1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine	HMDB
PE(16:0/16:0)	Lipid Annotator
1,2-Dipalmitoyl-glycero-3-phosphoethanolamine	HMDB

Chemical Formula

C₃₇H₇₄NO₈P

Average Molecular Mass

691.972 g/mol

Monoisotopic Mass

691.515 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

DPPE

SMILES

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

InChI Identifier

InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1

InChI Key

SLKDGVPOSSLUAI-PGUFJCEWSA-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-diacyl-sn-glycero-3-phosphoethanolamine (CHEBI:73127 )
Diacylglycerophosphoethanolamines (LMGP02010037 )

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	9.4e-05 g/L	ALOGPS
logP	8.08	ALOGPS
logP	10.45	ChemAxon
logS	-6.9	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	39	ChemAxon
Refractivity	191 m³·mol⁻¹	ChemAxon
Polarizability	85.59 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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-Ion Trap , Negative	splash10-0a4i-0090100000-78393dc4e019ebd83091	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0udi-0000090000-069925af450b3d115abb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - IT 30V, positive	splash10-0udi-0000092000-56ad77c14f3dd6abfc2a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, positive	splash10-0006-0000029000-27be419812bef5a711b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 26V, positive	splash10-0udi-0000091000-bcc33889face46932592	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 37V, positive	splash10-0udi-0000090000-c5fc59cd33b54d2b0ca9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 48V, positive	splash10-0udi-0000090000-705a17812444ed5b05d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0010009000-a6e178ef3224d9865bff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0010009000-a6e178ef3224d9865bff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-0390306000-ad2b7adbfe5f6633b9d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000019000-814aefc198261f6d39f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udl-0001397000-5c50d43804f2de04b695	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0001393000-fa8208f710210c1fb8b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000010900-bb7978dcbee6464346df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-0000022900-6efdc1241c22750b2501	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0100119100-d1161af391f6b033c241	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0010009000-0eb6e92cae6cb86893c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0010009000-0eb6e92cae6cb86893c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-0390306000-ed49698119adb877ef12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000019000-9ed53d8418cab57ddd34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udl-0001397000-861b87a9fc2981fd8bdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0001393000-5efc530efdb379be340d	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

DB01728

HMDB ID

HMDB0008923

FooDB ID

FDB026113

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

PEF

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

73005

PubChem Compound ID

445468

Kegg Compound ID

Not Available

YMDB ID

YMDB01198

ECMDB ID

ECMDB08923

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

PE(16:0/16:0) (CHEM038243)

Structure for CHEM038243: PE(16:0/16:0)