ContaminantDB: PC(o-18:0/18:0)

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:16:51 UTC

Update Date

2016-11-09 01:22:25 UTC

Accession Number

CHEM041213

Identification

Common Name

PC(o-18:0/18:0)

Class

Small Molecule

Description

A phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and octadecanoyl respectively.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Stearyl-2-stearoyl-sn-glycero-3-phosphocholine	ChEBI
Gpcho(18:0/18:0)	HMDB
Gpcho(36:0)	HMDB
Lecithin	HMDB
PC Ae C36:0	HMDB
PC(18:0/18:0)	HMDB
PC(36:0)	HMDB
PC(O-36:0)	HMDB
Phosphatidylcholine(18:0/18:0)	HMDB
Phosphatidylcholine(36:0)	HMDB
1-Octadecanyl-2-octadecanoyl-sn-glycero-3-phosphocholine	HMDB
PC(o-18:0/18:0)	Lipid Annotator

Chemical Formula

C₄₄H₉₀NO₇P

Average Molecular Mass

776.162 g/mol

Monoisotopic Mass

775.645 g/mol

CAS Registry Number

Not Available

IUPAC Name

trimethyl(2-{[(2R)-2-(octadecanoyloxy)-3-(octadecyloxy)propyl phosphonato]oxy}ethyl)azanium

Traditional Name

trimethyl(2-{[(2R)-2-(octadecanoyloxy)-3-(octadecyloxy)propyl phosphonato]oxy}ethyl)azanium

SMILES

[H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C44H90NO7P/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/h43H,6-42H2,1-5H3/t43-/m1/s1

InChI Key

BKEDGKIMIUGHDV-VZUYHUTRSA-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

2-acyl-1-alkyl-sn-glycero-3-phosphocholine (CHEBI:86239 )
phosphatidylcholine O-36:0 (CHEBI:86239 )
1-alkyl,2-acylglycerophosphocholines (LMGP01020091 )

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	6.25	ALOGPS
logP	10.27	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	234.51 m³·mol⁻¹	ChemAxon
Polarizability	100.17 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-9131231300-3269f93c01b50f55a593	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w39-8495142200-62834169ff0cea12b50f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002r-9065023100-39735f29541a51fd17db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-0070002900-ab24c938c11a317e5c49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00yi-1090106300-1cab09bacff369aadba3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-017r-3090100000-121e010cf145f8c95c6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000000090-fed651ecec1c0a5ae81c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000000090-fed651ecec1c0a5ae81c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001k-0070301910-9b9daddaaddef406181c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000900-73e988477c4fb55209fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000900-73e988477c4fb55209fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003r-1900160700-3c1c1d9979527c478cfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000000900-005e67f1374cac2f3816	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0010010900-a5cd73889eecc93680c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-3091201000-af22d94548317ee67aec	Spectrum