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

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

Record Information

Version

1.0

Creation Date

2016-05-26 20:23:20 UTC

Update Date

2016-11-09 01:22:13 UTC

Accession Number

CHEM040280

Identification

Common Name

LysoPE(20:0/0:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Arachidonyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	ChEBI
1-Arachidoyl-sn-glycero-3-phosphoethanolamine	ChEBI
1-Eicosanoyl-glycero-3-phosphoethanolamine	ChEBI
1-Eicosanoyl-sn-glycero-3-phosphoethanolamine	ChEBI
Eicosanoyl-lysophosphatidylethanolamine	ChEBI
LPE(20:0)	ChEBI
LPE(20:0/0:0)	ChEBI
Lyso-pe(20:0)	ChEBI
Lyso-pe(20:0/0:0)	ChEBI
LysoPE(20:0)	ChEBI
Lysophosphatidylethanolamine(20:0)	ChEBI
Lysophosphatidylethanolamine(20:0/0:0)	ChEBI
PE(20:0/0:0)	ChEBI
1-Eicosanoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	HMDB
LysoPE(20:0/0:0)	Lipid Annotator
1-Arachidoylglycerophosphoethanolamine	HMDB
1-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)-2-hydroxy-3-(icosanoyloxy)propoxy]phosphinic acid

Traditional Name

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

SMILES

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

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)31-22-24(27)23-33-34(29,30)32-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1

InChI Key

HEQMDGOBDIGJOC-XMMPIXPASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-1 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

1-acyl-sn-glycero-3-phosphoethanolamines

Alternative Parents

Substituents

1-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
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organooxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Monoacylglycerophosphoethanolamines (LMGP02050012 )

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	0.00097 g/L	ALOGPS
logP	5.47	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	60.79 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	splash10-0gbc-3920200000-0efc847bf5001cdfad4b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0329-4190200000-89f10b5cb2675325d2ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9111010000-069aa0725da01d787102	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9121000000-cd2b0817372d87a2355e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9130000000-666de551a7fd28da0703	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06r6-2489550000-be9fc03087bf42ca1d35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01r6-9657100000-e61378182869ee0ed889	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-9100000000-eb380163bfa7f2f0ba11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-3003090000-c13188261dabdfec0410	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9104200000-5d1a70f68aa386e775ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-92a9f11483cee2b5cd75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000490000-f1ea2cdea550e326a305	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2539240000-133a041f021264a70bb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1309000000-9cb5913bfb8193d93150	Spectrum