ChemFOnt: Showing chemical card for 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol (CFc000231211)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:24 UTC

Chemfont ID

CFc000231211

Molecule Identification

Common Name

1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol

Definition

1-(acetyloxy)-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12-dienoate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. 1-(acetyloxy)-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(Acetyloxy)-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₃₉H₇₀O₆

Average Molecular Weight

634.983

Monoisotopic Molecular Weight

634.517239974

IUPAC Name

1-(acetyloxy)-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12-dienoate

Traditional Name

1-(acetyloxy)-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(=O)CCCCCCCC=CCC=CCCCCC

InChI Identifier

InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3

InChI Key

GAKUNXBDVGLOFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Octadecanoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.0e-06 g/L	ALOGPS
logP	10.06	ALOGPS
logP	12.61	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	188.29 m³·mol⁻¹	ChemAxon
Polarizability	82.48 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

Not Available

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

53827958

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol (CFc000231211)

MOL for CFc000231211 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

3D MOL for CFc000231211 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

3D SDF for CFc000231211 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

3D-SDF for CFc000231211 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

PDB for CFc000231211 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

3D PDB for CFc000231211 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

SMILES for CFc000231211 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

INCHI for CFc000231211 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

Structure for CFc000231211 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

3D Structure for CFc000231211 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)