ContaminantDB: PC(o-18:2(9Z,12Z)/20:0)

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:17:20 UTC

Update Date

2016-11-09 01:22:26 UTC

Accession Number

CHEM041232

Identification

Common Name

PC(o-18:2(9Z,12Z)/20:0)

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
1-Linoleyl-2-arachidonyl-sn-glycero-3-phosphocholine	HMDB
Gpcho(18:2/20:0)	HMDB
Gpcho(18:2n6/20:0)	HMDB
Gpcho(18:2W6/20:0)	HMDB
Gpcho(38:2)	HMDB
Lecithin	HMDB
PC Ae C38:2	HMDB
PC(18:2/20:0)	HMDB
PC(18:2n6/20:0)	HMDB
PC(18:2W6/20:0)	HMDB
PC(38:2)	HMDB
PC(O-38:2)	HMDB
Phosphatidylcholine(18:2/20:0)	HMDB
Phosphatidylcholine(18:2n6/20:0)	HMDB
Phosphatidylcholine(18:2W6/20:0)	HMDB
Phosphatidylcholine(38:2)	HMDB
1-(9Z,12Z-Octadecadienyl)-2-eicosanoyl-sn-glycero-3-phosphocholine	HMDB
PC(o-18:2(9Z,12Z)/20:0)	Lipid Annotator

Chemical Formula

C₄₆H₉₀NO₇P

Average Molecular Mass

800.183 g/mol

Monoisotopic Mass

799.645 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2-{[(2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(COCCCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,45H,6-14,16,18-20,22,24-44H2,1-5H3/b17-15-,23-21-/t45-/m1/s1

InChI Key

MOCFTDNEKLRJLC-HRGHQQQCSA-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

1-(1Z-alkenyl),2-acylglycerophosphocholines (LMGP01030120 )

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	2.2e-05 g/L	ALOGPS
logP	6.45	ALOGPS
logP	10.44	ChemAxon
logS	-7.6	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	44	ChemAxon
Refractivity	245.95 m³·mol⁻¹	ChemAxon
Polarizability	100.75 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	splash10-000i-9142212130-45d508ccd98850acd4e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-5293112100-89e9e0d2ac123e321a16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007a-9074003200-8f907dd5db8d36f3b4ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ot-0034000900-0d829383cea67b37d402	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0292-2093203600-6532e6b0886d211d7b06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02bf-6094200000-1fd50a64d9286f395c17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000900-5b7c6c4e3527ac34af63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0031001900-995195f164530144939b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03xr-5029800000-b00151c0df51e8d0d597	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-2c84f280058e6251782c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-2c84f280058e6251782c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-1900141160-f879b531246bdbb955f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000000090-e3eafc4e48ef2cc837f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000000090-e3eafc4e48ef2cc837f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03r0-0006300910-9d40816dfcd1dde6ca05	Spectrum