ContaminantDB: PC(o-18:1(9Z)/18:0)

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:17:08 UTC

Update Date

2016-11-09 01:22:26 UTC

Accession Number

CHEM041223

Identification

Common Name

PC(o-18:1(9Z)/18:0)

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-Oleyl-2-stearoyl-sn-glycero-3-phosphocholine	HMDB
Gpcho(18:1/18:0)	HMDB
Gpcho(18:1n9/18:0)	HMDB
Gpcho(18:1W9/18:0)	HMDB
Gpcho(36:1)	HMDB
Lecithin	HMDB
PC Ae C36:1	HMDB
PC(18:1/18:0)	HMDB
PC(18:1n9/18:0)	HMDB
PC(18:1W9/18:0)	HMDB
PC(36:1)	HMDB
PC(O-36:1)	HMDB
Phosphatidylcholine(18:1/18:0)	HMDB
Phosphatidylcholine(18:1n9/18:0)	HMDB
Phosphatidylcholine(18:1W9/18:0)	HMDB
Phosphatidylcholine(36:1)	HMDB
1-(9Z-Octadecenyl)-2-octadecanoyl-sn-glycero-3-phosphocholine	HMDB
PC(o-18:1(9Z)/18:0)	Lipid Annotator

Chemical Formula

C₄₄H₈₈NO₇P

Average Molecular Mass

774.146 g/mol

Monoisotopic Mass

773.630 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C44H88NO7P/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/h20,22,43H,6-19,21,23-42H2,1-5H3/b22-20-/t43-/m1/s1

InChI Key

KKPRQPUSFKIYMO-GRVDSVFJSA-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

Not Available

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	2.0e-05 g/L	ALOGPS
logP	6.2	ALOGPS
logP	9.91	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	43	ChemAxon
Refractivity	235.63 m³·mol⁻¹	ChemAxon
Polarizability	97.43 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-9161231300-5e9329267944be99954c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ftr-4292021000-b5853d1d4cdc2750fe85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002r-8094022100-c7ecc56402f4ea5a9e00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-0070002900-f1ada8f7a7cc8fdb7b7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-2090307300-3b6b938cbc03828b37c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-017i-4090100000-d71ca58f3bf44503e6ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000090-567286e8b1188ad0ea60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000000090-567286e8b1188ad0ea60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001k-0070301910-2e537b5750e70460f19b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000000900-d959e23419da5cba0687	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0040010900-07055d614638cd5f9c0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-5091800000-e56b0c83517c6831ca7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000900-248c1c473caf7412bbc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000900-248c1c473caf7412bbc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0089-1900160700-f65f671b679474ebd411	Spectrum