ContaminantDB: LysoPC(18:0)

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:31:24 UTC

Update Date

2016-11-09 01:17:30 UTC

Accession Number

CHEM022401

Identification

Common Name

LysoPC(18:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-Hydroxy-3-(stearoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	ChEBI
1-O-Stearoyl-sn-glycero-3-phosphocholine	ChEBI
1-Octadecanoyl-sn-glycero-3-phosphocholine	ChEBI
1-Stearoyl-glycero-3-phosphocholine	ChEBI
1-Stearoylglycerophosphocholine (18:0)	ChEBI
1-Stearoylglycerophosphocholine(18:0)	ChEBI
18:0 LYSO-PC	ChEBI
GPCho 18:0/0:0	ChEBI
GPCho(18:0/0:0)	ChEBI
LPC 18:0/0:0	ChEBI
LPC(18:0)	ChEBI
LPC(18:0/0:0)	ChEBI
LysoPC 18:0/0:0	ChEBI
LysoPC(18:0)	ChEBI
Lysophosphatidylcholine (18:0/0:0)	ChEBI
Lysophosphatidylcholine(18:0)	ChEBI
Lysophosphatidylcholine(18:0/0:0)	ChEBI
PC 18:0/0:0	ChEBI
PC(18:0/0:0)	ChEBI
(2R)-2-Hydroxy-3-(stearoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphoric acid	Generator
LyPC(18:0)	HMDB
LyPC(18:0/0:0)	HMDB
LysoPC a C18:0	HMDB
Stearoyl alpha-lysolecithin	HMDB
Stearoyllysophosphatidylcholine	HMDB
1-Octadecyl-glycero-3-phosphocholine	HMDB
1-Stearoyl-sn-glycero-3-phosphorylcholine	HMDB
Stearoyl L-alpha-lysolecithin	HMDB
1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine	HMDB
Stearoyl alpha-lysolecithin, (+-)-isomer	HMDB
Stearoyl alpha-lysolecithin, (R)-isomer	HMDB
1-Octadecanoyl-glycero-3-phosphocholine	HMDB
1-Octadecanoylglycerophosphocholine	HMDB
1-Octadecylglycerophosphocholine	HMDB
1-Stearoylglycerophosphocholine	HMDB
1-O-Stearoyl-2-lyso-sn-glycero-3-phosphocholine	HMDB
1-Octadecanoyl-3-glycerophosphorylcholine	HMDB
1-Octadecanoyl-sn-glycerol-3-phosphorylcholine	HMDB
1-Octadecanoyllysolecithin	HMDB
1-Stearoyl-2-lysophosphatidylcholine	HMDB
1-Stearoyl-3-glycerylphosphorylcholine	HMDB
1-Stearoyl-GPC	HMDB
1-Stearoyl-lysophosphatidylcholine	HMDB
1-Stearoyl-sn-glycero-3-phosphocholine	HMDB
1-Stearoyl-sn-glycerol-3-phosphatidylcholine	HMDB
1-Stearoyl-sn-glycerol-3-phosphorylcholine	HMDB
1-Stearoylglycero-3-phosphorylcholine	HMDB
1-Stearoyllysophosphatidylcholine	HMDB
GPC(18:0)	HMDB
GPC(18:0/0:0)	HMDB
Lysophosphatidylcholine C18:0	HMDB
Stearoyl L-α-lysolecithin	HMDB
Stearoyl lysolecithin	HMDB
Stearoyl lysophosphatidylcholine	HMDB
LysoPC(18:0/0:0)	Lipid Annotator, ChEBI

Chemical Formula

C₂₆H₅₄NO₇P

Average Molecular Mass

523.683 g/mol

Monoisotopic Mass

523.364 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2-{[(2R)-2-hydroxy-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-2-hydroxy-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

SMILES

[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1

InChI Key

IHNKQIMGVNPMTC-RUZDIDTESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

1-acyl-sn-glycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tetraalkylammonium salt
Quaternary ammonium salt
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic salt
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-O-acyl-sn-glycero-3-phosphocholine (CHEBI:73858 )
lysophosphatidylcholine 18:0 (CHEBI:73858 )
Monoacylglycerophosphocholines (LMGP01050026 )

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	0.00023 g/L	ALOGPS
logP	2.53	ALOGPS
logP	2.08	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.12 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	151.48 m³·mol⁻¹	ChemAxon
Polarizability	61.71 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 (1 TMS) - 70eV, Positive	splash10-024u-9321010000-7c4db1d8f50345253e5e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-1900000000-4587eca1f40127997f9a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000090000-8c56fcd29df2d9fc9c2b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0200090000-3a51011c95929ab98d63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000190000-41c73cffe2f1aaf160f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000j-0001960000-94fcb8b8814d186b45b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gw0-1609710000-ae76bfe8f474291dc445	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0030090000-f659985c9cbbaf332a78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090010000-01d93fd13edb0afa2e7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0090000000-ca0fc5a9d32fa941ad45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000090000-3069bae6fba637487e2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-0090070000-1397c10d116d343edd9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0090020000-274c1e62706a1695b7b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0000090000-0d83963fc8d256300785	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0089-0900060000-23beae7a997640f05765	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kai-0910040000-b24aadea134c86d41382	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000190000-db2c4daf832d5e722111	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00f0-0002990000-f2b5b69d9cc9121b1dc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdp-0309400000-f08bc6aa7b631fbc521e	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