ContaminantDB: PC(o-18:0/22:0)

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:16:57 UTC

Update Date

2016-11-09 01:22:26 UTC

Accession Number

CHEM041217

Identification

Common Name

PC(o-18:0/22:0)

Class

Small Molecule

Description

A phosphatidylcholine O-40:0 in which the acyl groups specified at positions 1 and 2 are octadecyl and docosanoyl respectively.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Stearyl-2-behenoyl-sn-glycero-3-phosphocholine	ChEBI
Gpcho(18:0/22:0)	HMDB
Gpcho(40:0)	HMDB
Lecithin	HMDB
PC Ae C40:0	HMDB
PC(18:0/22:0)	HMDB
PC(40:0)	HMDB
PC(O-40:0)	HMDB
Phosphatidylcholine(18:0/22:0)	HMDB
Phosphatidylcholine(40:0)	HMDB
1-Octadecanyl-2-docosanoyl-sn-glycero-3-phosphocholine	HMDB
PC(o-18:0/22:0)	Lipid Annotator

Chemical Formula

C₄₈H₉₈NO₇P

Average Molecular Mass

832.268 g/mol

Monoisotopic Mass

831.708 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2-{[(2R)-2-(docosanoyloxy)-3-(octadecyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-2-(docosanoyloxy)-3-(octadecyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

SMILES

[H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C48H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/t47-/m1/s1

InChI Key

UWZMUJQZEJOLID-QZNUWAOFSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-alkyl,2-acylglycero-3-phosphocholines

Alternative Parents

Substituents

1-alkyl,2-acylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Glycerol ether
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-acyl-1-alkyl-sn-glycero-3-phosphocholine (CHEBI:86251 )
phosphatidylcholine O-40:0 (CHEBI:86251 )
1-alkyl,2-acylglycerophosphocholines (LMGP01020105 )

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	1.8e-05 g/L	ALOGPS
logP	6.7	ALOGPS
logP	12.05	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.12 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	252.92 m³·mol⁻¹	ChemAxon
Polarizability	108.82 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0019-9125212130-feae25acf188f7ea016e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0wa1-6389111000-df9d7d5beac31ac54550	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f80-9077003300-d2dadafc58f0e5da973b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-0027000390-276b1a17f9529f14fbb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00vs-2076200920-21f666c845ae2d6e4cfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-009i-7079200000-2ead5be471d6536f999d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-f72d4f0b178dba6defe4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-f72d4f0b178dba6defe4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900141160-1125a2499f3f99667353	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000090-6aec1ef50ede0e4c8d7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000000090-6aec1ef50ede0e4c8d7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-0006300190-426ed1b1292d5d74ac93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000000090-3e8736cbf787c31f6b84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0003001390-5a6147b1d14629f0fae2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-3009200000-6819ff6146ef11373b03	Spectrum