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

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:17:09 UTC

Update Date

2016-11-09 01:22:26 UTC

Accession Number

CHEM041224

Identification

Common Name

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

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-Oleyl-2-vaccenoyl-sn-glycero-3-phosphocholine	HMDB
Gpcho(18:1/18:1)	HMDB
Gpcho(18:1n9/18:1n7)	HMDB
Gpcho(18:1W9/18:1W7)	HMDB
Gpcho(36:2)	HMDB
Lecithin	HMDB
PC Ae C36:2	HMDB
PC(18:1/18:1)	HMDB
PC(18:1n9/18:1n7)	HMDB
PC(18:1W9/18:1W7)	HMDB
PC(36:2)	HMDB
PC(O-36:2)	HMDB
Phosphatidylcholine(18:1/18:1)	HMDB
Phosphatidylcholine(18:1n9/18:1n7)	HMDB
Phosphatidylcholine(18:1W9/18:1W7)	HMDB
Phosphatidylcholine(36:2)	HMDB
1-(9Z-Octadecenyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine	HMDB
PC(o-18:1(9Z)/18:1(11Z))	Lipid Annotator

Chemical Formula

C₄₄H₈₆NO₇P

Average Molecular Mass

772.130 g/mol

Monoisotopic Mass

771.614 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

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

SMILES

CCCCCCCC\C=C/CCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C44H86NO7P/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/h17,19-20,22,43H,6-16,18,21,23-42H2,1-5H3/b19-17-,22-20-/t43-/m1/s1

InChI Key

GSROTDACALJGFK-YIFANWOHSA-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 (LMGP01030112 )

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	2.1e-05 g/L	ALOGPS
logP	6.14	ALOGPS
logP	9.55	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	42	ChemAxon
Refractivity	236.75 m³·mol⁻¹	ChemAxon
Polarizability	96.97 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-9131231300-34e49a5be0f247c347fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-7394141100-3a8d9280e6183ee71f67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9064042100-9bb40e4cf2334ede7d4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-0070002900-aebd490c4b4b9499322c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015i-1090206300-1846bf1db3b91fd131a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02d0-3090100000-2049983c9c0d24d5edad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000090-4bddad7d3cb753a851a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000000090-4bddad7d3cb753a851a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001k-0070301910-e2b9352c0112f976723e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000900-c9ee98592191a777e9e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000900-c9ee98592191a777e9e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0089-1900160700-45028a955ff1db68b0cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000000900-afeccba552b4299f629b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-0040010900-6a3a6e3faac8eac77642	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-3090400000-ec92423e9545e822d2a3	Spectrum