ChemFOnt: Showing chemical card for 1-octadecylglycero-3-phosphocholine (CFc000043101)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:59 UTC

Chemfont ID

CFc000043101

Molecule Identification

Common Name

1-octadecylglycero-3-phosphocholine

Definition

1-octadecylglycero-3-phosphocholine, also known as lyso-PAF C-18 or lyso-PC (O-18:0/0:0), is classified as a member of the Monoalkylglycerophosphocholines. Monoalkylglycerophosphocholines are compounds containing glycerophosphocholine moiety attached to an fatty acyl chain through an ether bond. 1-octadecylglycero-3-phosphocholine is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lyso-paf C-18	ChEBI
Lyso-PC (O-18:0/0:0)	ChEBI

Chemical Formula

C₂₆H₅₆NO₆P

Average Molecular Weight

509.709

Monoisotopic Molecular Weight

509.384525525

IUPAC Name

(2-{[2-hydroxy-3-(octadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[2-hydroxy-3-(octadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

CAS Registry Number

72490-82-5

SMILES

CCCCCCCCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3

InChI Key

XKBJVQHMEXMFDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylglycerophosphocholines. Monoalkylglycerophosphocholines are compounds containing glycerophosphocholine moiety attached to an fatty acyl chain through an ether bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Monoalkylglycerophosphocholines

Alternative Parents

Substituents

Monoalkylglycerophosphocholine
Phosphocholine
Glycerol ether
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Quaternary ammonium salt
Tetraalkylammonium salt
Secondary alcohol
Ether
Dialkyl ether
Hydrocarbon derivative
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062689)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00027 g/L	ALOGPS
logP	2.98	ALOGPS
logP	2.46	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.05 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	151.72 m³·mol⁻¹	ChemAxon
Polarizability	63.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062689

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3985

PDB ID

Not Available

ChEBI ID

91144

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-octadecylglycero-3-phosphocholine (CFc000043101)

MOL for CFc000043101 (1-octadecylglycero-3-phosphocholine)

3D MOL for CFc000043101 (1-octadecylglycero-3-phosphocholine)

3D SDF for CFc000043101 (1-octadecylglycero-3-phosphocholine)

3D-SDF for CFc000043101 (1-octadecylglycero-3-phosphocholine)

PDB for CFc000043101 (1-octadecylglycero-3-phosphocholine)

3D PDB for CFc000043101 (1-octadecylglycero-3-phosphocholine)

SMILES for CFc000043101 (1-octadecylglycero-3-phosphocholine)

INCHI for CFc000043101 (1-octadecylglycero-3-phosphocholine)

Structure for CFc000043101 (1-octadecylglycero-3-phosphocholine)

3D Structure for CFc000043101 (1-octadecylglycero-3-phosphocholine)