ContaminantDB: LysoPE(0:0/14:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 20:18:24 UTC

Update Date

2016-11-09 01:22:13 UTC

Accession Number

CHEM040239

Identification

Common Name

LysoPE(0:0/14:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine	HMDB
LPE(0:0/14:0)	HMDB
LPE(14:0)	HMDB
Lyso-pe(0:0/14:0)	HMDB
Lyso-pe(14:0)	HMDB
LysoPE(14:0)	HMDB
Lysophosphatidylethanolamine(0:0/14:0)	HMDB
Lysophosphatidylethanolamine(14:0)	HMDB
Tetradecanoyl-lysophosphatidylethanolamine	HMDB
1-Hydroxy-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine	HMDB
LysoPE(0:0/14:0)	Lipid Annotator

Chemical Formula

C₁₉H₄₀NO₇P

Average Molecular Mass

425.497 g/mol

Monoisotopic Mass

425.254 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1

InChI Key

DDUZNLUWXLYPCP-GOSISDBHSA-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	0.0094 g/L	ALOGPS
logP	3.21	ALOGPS
logP	2.64	ChemAxon
logS	-4.6	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	21	ChemAxon
Refractivity	108.21 m³·mol⁻¹	ChemAxon
Polarizability	47.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-001j-6900000000-d93f79ef10954d2724bf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03n9-6590300000-1d5d4e5a130e6fd7c0d0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9230200000-1d286caad36e3fe7a245	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9220000000-978040a71454c7599aa8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9210000000-aa2d283fa9214ebca0a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-3894700000-faa0fec16ab99068b6db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9621100000-a50b46ebf5aefea76d6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-9110000000-cd9501e0109659ce2df8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1202900000-1e80ad94a0ef66a8e3b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2390100000-3fdb320c5108cd4b5018	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9310000000-138871c0e9513fee8dd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-005i-3095700000-6cd558c91e6b2224dc1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-4192000000-0ad7d8e2845e7aafbb1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9310000000-a5567ad5580d5e34ee74	Spectrum