ContaminantDB: PC(o-22:0/18:3(6Z,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 01:17:32 UTC

Update Date

2016-11-09 01:22:26 UTC

Accession Number

CHEM041241

Identification

Common Name

PC(o-22:0/18:3(6Z,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-Behenyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	HMDB
1-Behenyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	HMDB
Gpcho(22:0/18:3)	HMDB
Gpcho(22:0/18:3n6)	HMDB
Gpcho(22:0/18:3W6)	HMDB
Gpcho(40:3)	HMDB
Lecithin	HMDB
PC Ae C40:3	HMDB
PC(22:0/18:3)	HMDB
PC(22:0/18:3n6)	HMDB
PC(22:0/18:3W6)	HMDB
PC(40:3)	HMDB
PC(O-40:3)	HMDB
Phosphatidylcholine(22:0/18:3)	HMDB
Phosphatidylcholine(22:0/18:3n6)	HMDB
Phosphatidylcholine(22:0/18:3W6)	HMDB
Phosphatidylcholine(40:3)	HMDB
1-Docosanyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphocholine	HMDB
PC(o-22:0/18:3(6Z,9Z,12Z))	Lipid Annotator

Chemical Formula

C₄₈H₉₂NO₇P

Average Molecular Mass

826.220 g/mol

Monoisotopic Mass

825.661 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2-{[(2R)-3-(docosyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-(docosyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

SMILES

CCCCCCCCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C48H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h15,17,21,27,31,33,47H,6-14,16,18-20,22-26,28-30,32,34-46H2,1-5H3/b17-15-,27-21-,33-31-/t47-/m1/s1

InChI Key

WEFAHDSLMVUAHQ-GEVWEYGMSA-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	2.5e-05 g/L	ALOGPS
logP	6.72	ALOGPS
logP	10.97	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	45	ChemAxon
Refractivity	256.27 m³·mol⁻¹	ChemAxon
Polarizability	104.34 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	splash10-002r-9152032130-f2a61b2129171a648f70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0913-6398022110-e7ced876b66c8fa3f98a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00m0-9067003200-f71a2bf5e75d62433398	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0082000390-db406c43ec8b191de44a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-2085200920-c04ebdd420b401fbe55e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-5092200000-488cea9641f767f7ed21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000000090-2a1b8d84ae4b0f39a8d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000000090-2a1b8d84ae4b0f39a8d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01tb-0070120920-9e52aa2e51a3bf6991e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000000090-24336b3dd18126a5fabb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0051002290-cbe98b4690942f4078ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-5094300000-623ab7622ad220ba24e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-f4b978280786ee4886cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-f4b978280786ee4886cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00o0-1900061160-18bfabef238e7ce34968	Spectrum