ContaminantDB: PC(o-14:0/16:0)

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:16:29 UTC

Update Date

2016-11-09 01:22:25 UTC

Accession Number

CHEM041197

Identification

Common Name

PC(o-14:0/16:0)

Class

Small Molecule

Description

A phosphatidylcholine O-30:0 in which the alkyl and acyl groups at position 1 and 2 are tetradecyl and hexadecanoyl respectively.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Myristyl-2-palmitoyl-sn-glycero-3-phosphocholine	ChEBI
Gpcho(14:0/16:0)	HMDB
Gpcho(30:0)	HMDB
Lecithin	HMDB
PC Ae C30:0	HMDB
PC(14:0/16:0)	HMDB
PC(30:0)	HMDB
PC(O-30:0)	HMDB
Phosphatidylcholine(14:0/16:0)	HMDB
Phosphatidylcholine(30:0)	HMDB
1-Tetradecanyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	HMDB
PC(o-14:0/16:0)	Lipid Annotator

Chemical Formula

C₃₈H₇₈NO₇P

Average Molecular Mass

692.002 g/mol

Monoisotopic Mass

691.552 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2-{[(2R)-2-(hexadecanoyloxy)-3-(tetradecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-2-(hexadecanoyloxy)-3-(tetradecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

SMILES

[H][C@@](COCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C38H78NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-38(40)46-37(36-45-47(41,42)44-34-32-39(3,4)5)35-43-33-30-28-26-24-22-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3/t37-/m1/s1

InChI Key

BYMZZQJJOHDZOU-DIPNUNPCSA-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:86223 )
phosphatidylcholine O-30:0 (CHEBI:86223 )
1-alkyl,2-acylglycerophosphocholines (LMGP01020012 )

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	2.9e-05 g/L	ALOGPS
logP	5.29	ALOGPS
logP	7.61	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	206.91 m³·mol⁻¹	ChemAxon
Polarizability	87.41 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mj-9740556000-3e9e7266e142695dcf02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9260314000-1375fa09f32711c370c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-6690221000-f6795c8ca1591f425f84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-9360021000-df3b35b7dc7ea5f6593a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-0080009000-4a929d27293cbd8601e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06ri-1292035000-9a6b3ebd58995a9b7d10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvr-5291000000-01d2aba3196158f4335c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000009000-226658b31fd18f2f823c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0020009000-823615bf03933229b1cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-3092010000-004dd8ecd533328dafeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000900-4a474af1484b50cf0799	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000000900-4a474af1484b50cf0799	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-0061209100-3708075914e1ec67bb47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-35c39cc16c21189a0e2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000009000-35c39cc16c21189a0e2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-1900617000-44225b83d4d23384c7bc	Spectrum