ContaminantDB: PC(o-16:1(9Z)/16:1(9Z))

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:16:42 UTC

Update Date

2016-11-09 01:22:25 UTC

Accession Number

CHEM041207

Identification

Common Name

PC(o-16:1(9Z)/16:1(9Z))

Class

Small Molecule

Description

A phosphatidylcholine O-32:2 in which the alkyl and acyl groups specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-hexadecenoyl respectively.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Palmitoleyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	HMDB
Gpcho(16:1/16:1)	HMDB
Gpcho(16:1n7/16:1n7)	HMDB
Gpcho(16:1W7/16:1W7)	HMDB
Gpcho(32:2)	HMDB
Lecithin	HMDB
PC Ae C32:2	HMDB
PC(16:1/16:1)	HMDB
PC(16:1n7/16:1n7)	HMDB
PC(16:1W7/16:1W7)	HMDB
PC(32:2)	HMDB
PC(O-32:2)	HMDB
Phosphatidylcholine(16:1/16:1)	HMDB
Phosphatidylcholine(16:1n7/16:1n7)	HMDB
Phosphatidylcholine(16:1W7/16:1W7)	HMDB
Phosphatidylcholine(32:2)	HMDB
1-(9Z-Hexadecenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine	HMDB
PC(o-16:1(9Z)/16:1(9Z))	Lipid Annotator, ChEBI

Chemical Formula

C₄₀H₇₈NO₇P

Average Molecular Mass

716.024 g/mol

Monoisotopic Mass

715.552 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2-{[(2R)-3-[(9Z)-hexadec-9-en-1-yloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-[(9Z)-hexadec-9-en-1-yloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

SMILES

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

InChI Identifier

InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,39H,6-15,20-38H2,1-5H3/b18-16-,19-17-/t39-/m1/s1

InChI Key

MZDGVRYVGYDNAO-KETLZHFASA-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:86425 )
phosphatidylcholine O-32:2 (CHEBI:86425 )

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	2.8e-05 g/L	ALOGPS
logP	5.5	ALOGPS
logP	7.77	ChemAxon
logS	-7.4	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	38	ChemAxon
Refractivity	218.34 m³·mol⁻¹	ChemAxon
Polarizability	88.46 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	splash10-0019-9140322300-cdc0e1af6fc7e31483d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-008i-5290212000-3887a67559f1ef9d96e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0081-8190132000-1c521eb13b589e8d9304	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-0080003900-21379e8abbfe9522121f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0imr-1092007200-32fb94363f2c586bff62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kdr-3091000000-9580ddabc65350379dda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000000900-fc017c28b23073fe344e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0060023900-b19029758c6a76ac7c27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ug0-3193100000-52b68215607e7c370941	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-c54b053241eaee7b35ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-c54b053241eaee7b35ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-1900611600-69751764977b37794533	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000900-8835613e15e0fa490acd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000000900-8835613e15e0fa490acd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udr-0071209200-ca0e208db4e9241efdb7	Spectrum