ContaminantDB: PC(o-18:2(9Z,12Z)/24:0)

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:17:23 UTC

Update Date

2016-11-09 01:22:26 UTC

Accession Number

CHEM041234

Identification

Common Name

PC(o-18:2(9Z,12Z)/24:0)

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-lignoceroyl-sn-glycero-3-phosphocholine	HMDB
Gpcho(18:2/24:0)	HMDB
Gpcho(18:2n6/24:0)	HMDB
Gpcho(18:2W6/24:0)	HMDB
Gpcho(42:2)	HMDB
Lecithin	HMDB
PC Ae C42:2	HMDB
PC(18:2/24:0)	HMDB
PC(18:2n6/24:0)	HMDB
PC(18:2W6/24:0)	HMDB
PC(42:2)	HMDB
PC(O-42:2)	HMDB
Phosphatidylcholine(18:2/24:0)	HMDB
Phosphatidylcholine(18:2n6/24:0)	HMDB
Phosphatidylcholine(18:2W6/24:0)	HMDB
Phosphatidylcholine(42:2)	HMDB
1-(9Z,12Z-Octadecadienyl)-2-tetracosanoyl-sn-glycero-3-phosphocholine	HMDB
PC(o-18:2(9Z,12Z)/24:0)	Lipid Annotator

Chemical Formula

C₅₀H₉₈NO₇P

Average Molecular Mass

856.289 g/mol

Monoisotopic Mass

855.708 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,49H,6-14,16,18-20,22,24-48H2,1-5H3/b17-15-,23-21-/t49-/m1/s1

InChI Key

SJLRNWKFILQPDM-AARZFCJCSA-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 (LMGP01030122 )

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	1.9e-05 g/L	ALOGPS
logP	6.92	ALOGPS
logP	12.22	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	264.35 m³·mol⁻¹	ChemAxon
Polarizability	109.36 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	splash10-052r-9106212130-fcc8e184be93869673e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zni-5229111100-b20c24f7698ccb305cbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059i-7019002100-e802e1916c6295992cc5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uxr-0028000390-55ce8609859f84d9a4be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-2068200920-b0e9108d3bccf89f576c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-5039100000-5003793c193b5fa6874b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000090-f3736779b504d6459e8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000000090-f3736779b504d6459e8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016r-0006300190-3ed302d1ff494e7115ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-28726400aeed8fafe597	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-28726400aeed8fafe597	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-1900133160-96c3baee641917d56762	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000090-b70028eb0c7a06a3592c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0013002290-c4c8e1057d3221e822f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-5019700000-341df5a626de78c8ed68	Spectrum