ContaminantDB: PC(o-18:1(11Z)/18:2(9Z,12Z))

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:17:05 UTC

Update Date

2016-11-09 01:22:26 UTC

Accession Number

CHEM041221

Identification

Common Name

PC(o-18:1(11Z)/18:2(9Z,12Z))

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-Vaccenyl-2-linoleoyl-sn-glycero-3-phosphocholine	HMDB
Gpcho(18:1/18:2)	HMDB
Gpcho(18:1n7/18:2n6)	HMDB
Gpcho(18:1W7/18:2W6)	HMDB
Gpcho(36:3)	HMDB
Lecithin	HMDB
PC Ae C36:3	HMDB
PC(18:1/18:2)	HMDB
PC(18:1n7/18:2n6)	HMDB
PC(18:1W7/18:2W6)	HMDB
PC(36:3)	HMDB
PC(O-36:3)	HMDB
Phosphatidylcholine(18:1/18:2)	HMDB
Phosphatidylcholine(18:1n7/18:2n6)	HMDB
Phosphatidylcholine(18:1W7/18:2W6)	HMDB
Phosphatidylcholine(36:3)	HMDB
1-(11Z-Octadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	HMDB
PC(o-18:1(11Z)/18:2(9Z,12Z))	Lipid Annotator

Chemical Formula

C₄₄H₈₄NO₇P

Average Molecular Mass

770.114 g/mol

Monoisotopic Mass

769.599 g/mol

CAS Registry Number

Not Available

IUPAC Name

trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-en-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium

Traditional Name

trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-en-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium

SMILES

CCCCCC\C=C/CCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,43H,6-14,19-20,22,24-42H2,1-5H3/b17-15-,18-16-,23-21-/t43-/m1/s1

InChI Key

KBRIWDRDGVERBB-VXKJXORPSA-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 (LMGP01030111 )

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	2.4e-05 g/L	ALOGPS
logP	6.05	ALOGPS
logP	9.19	ChemAxon
logS	-7.5	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	41	ChemAxon
Refractivity	237.86 m³·mol⁻¹	ChemAxon
Polarizability	95.67 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-9131231300-f3f929df99881b0f3751	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-8494143100-0d8ee7a8b4dd28ee041b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-9064033000-a207705080eb5d43835b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0070003900-cfd8f48252b0f668c197	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-1090206300-d452267591e3394f6eb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-3090100000-57827747b948b140c268	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000900-f8446695140eef013859	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000900-f8446695140eef013859	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0089-1900160700-9def314e2904596f2b55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000090-3d6811548a7d3de72b59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000000090-3d6811548a7d3de72b59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-0070301910-7f0aab79420610ffd4b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000900-a77b4361de0929ecf0e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-0050010900-8aba133c7dac02615311	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-4090400000-11515858e05c6a7d7ab7	Spectrum