ContaminantDB: LysoPE(0:0/20:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 20:19:40 UTC

Update Date

2016-11-09 01:22:13 UTC

Accession Number

CHEM040250

Identification

Common Name

LysoPE(0:0/20:0)

Class

Small Molecule

Description

A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Aminoethoxy)[(2R)-3-hydroxy-2-(icosanoyloxy)propoxy]phosphinic acid	ChEBI
1-Hydroxy-2-arachidonyl-sn-glycero-3-phosphoethanolamine	ChEBI
2-Arachidoyl-sn-glycero-3-phosphoethanolamine	ChEBI
2-Eicosanoyl-sn-glycero-3-phosphoethanolamine	ChEBI
Eicosanoyl-lysophosphatidylethanolamine	ChEBI
LPE(0:0/20:0)	ChEBI
LPE(20:0)	ChEBI
Lyso-pe(0:0/20:0)	ChEBI
Lyso-pe(20:0)	ChEBI
LysoPE(20:0)	ChEBI
Lysophosphatidylethanolamine(0:0/20:0)	ChEBI
Lysophosphatidylethanolamine(20:0)	ChEBI
(2-Aminoethoxy)[(2R)-3-hydroxy-2-(icosanoyloxy)propoxy]phosphinate	Generator
LysoPE(0:0/20:0)	Lipid Annotator
1-hydroxy-2-eicosanoyl-sn-glycero-3-phosphoethanolamine	Lipid Annotator, HMDB
2-Arachidoylglycerophosphoethanolamine	HMDB
2-Eicosanoylglycerophosphoethanolamine	HMDB

Chemical Formula

C₂₅H₅₂NO₇P

Average Molecular Mass

509.657 g/mol

Monoisotopic Mass

509.348 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2-aminoethoxy)[(2R)-3-hydroxy-2-(icosanoyloxy)propoxy]phosphinic acid

Traditional Name

2-aminoethoxy(2R)-3-hydroxy-2-(icosanoyloxy)propoxyphosphinic acid

SMILES

[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1

InChI Key

QEQAJJJSRGAOOG-XMMPIXPASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-2 position, and linked at position 3 to a phosphoethanolamine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

2-acyl-sn-glycero-3-phosphoethanolamines

Alternative Parents

Substituents

2-monoacyl-sn-glycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Primary amine
Primary alcohol
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	0.00099 g/L	ALOGPS
logP	5.43	ALOGPS
logP	5.31	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.31 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	135.82 m³·mol⁻¹	ChemAxon
Polarizability	60.8 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	splash10-00l5-9840200000-29216a8373f6d4ef7751	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00sj-9580030000-e835a8c95da2996f6af6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9121010000-c42f4819c295ce972cd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9121000000-9dda2ee2e63d37d2c11a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9030000000-52dc8a6f626408eb31df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fv-3946660000-a63e224a3935c224ce53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01tc-9521100000-aadf3e5ed57c3d4dee69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-9100000000-f9b70d38b4722a270ee9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02t9-4039870000-ac78f0694881b103017c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3219300000-ef674c8bb64e78b5e587	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9401000000-dc73bd44c8697b2ba8a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1200290000-86df1dc6d258df78a238	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-3429010000-aadd65d03ab57b6c3857	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9301000000-e0916c7ecf3244017e41	Spectrum