ContaminantDB: LysoPE(15:0/0:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 20:22:23 UTC

Update Date

2016-11-09 01:22:13 UTC

Accession Number

CHEM040271

Identification

Common Name

LysoPE(15:0/0:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lysophosphatidylethanolamine(15:0)	Lipid Annotator, HMDB
Lysophosphatidylethanolamine(15:0/0:0)	Lipid Annotator, HMDB
LPE(15:0/0:0)	Lipid Annotator, HMDB
LPE(15:0)	Lipid Annotator, HMDB
1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	Lipid Annotator, HMDB
LysoPE(15:0)	Lipid Annotator, HMDB
pentadecanoyl-lysophosphatidylethanolamine	Lipid Annotator, HMDB
LysoPE(15:0/0:0)	Lipid Annotator
Lyso-PE(15:0)	Lipid Annotator, HMDB
Lyso-PE(15:0/0:0)	Lipid Annotator, HMDB

Chemical Formula

C₂₀H₄₂NO₇P

Average Molecular Mass

439.524 g/mol

Monoisotopic Mass

439.270 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C20H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21/h19,22H,2-18,21H2,1H3,(H,24,25)/t19-/m1/s1

InChI Key

FGHPDPYCRTXYNZ-LJQANCHMSA-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 (LMGP02050031 )

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	0.0039 g/L	ALOGPS
logP	3.7	ALOGPS
logP	3.09	ChemAxon
logS	-5	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	22	ChemAxon
Refractivity	112.81 m³·mol⁻¹	ChemAxon
Polarizability	50.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0f6y-2900000000-5a4a3643feaea7f5e5cb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fc4-9730200000-ab82423dae05cde731e8	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	splash10-0006-9120200000-a1c83dda539476a2310b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9220000000-36ed763e48ab73f0cf77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9210000000-eca53306d228ed559cd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0076-1292300000-537dde9193ec0dce28a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-7690000000-a41b667361b8d1d86ff1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-9110000000-55c35e522356a590f0a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0004900000-13b630822aaa36ebd4a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1391300000-b407bb5e81c0cf1aab4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1390000000-4959dfa97dd50b124074	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-4021900000-312693ff40bcde930f7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-9131000000-c8840a8aaaa88297e66b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-7e04b3fead300bfa9984	Spectrum