ChemFOnt: Showing chemical card for Oleopalmitostearin (CFc000282533)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:58 UTC

Chemfont ID

CFc000282533

Molecule Identification

Common Name

Oleopalmitostearin

Definition

Oleopalmitostearin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oleopalmitostearin can be found in cocoa bean, which makes oleopalmitostearin a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Hexadecanoyloxy)-2-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}propyl octadecanoic acid	Generator

Chemical Formula

C₅₆H₁₀₆O₆

Average Molecular Weight

875.4372

Monoisotopic Molecular Weight

874.798941124

IUPAC Name

3-(hexadecanoyloxy)-2-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}propyl octadecanoate

Traditional Name

3-(hexadecanoyloxy)-2-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}propyl octadecanoate

CAS Registry Number

None

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(57)50-60-54(51-61-55(58)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)52-62-56(59)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-52H2,1-3H3/b27-25-

InChI Key

JOHGUOMDFLEFNX-RFBIWTDZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Alkyldiacylglycerols

Alternative Parents

Substituents

Alkyldiacylglycerol
Fatty acid ester
Glycerol ether
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Carboxylic acid ester
Ketone
Ether
Dialkyl ether
Carboxylic acid derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303017)

Food

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.58	ALOGPS
logP	20.35	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Acidic)	19.38	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	266.05 m³·mol⁻¹	ChemAxon
Polarizability	118.54 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

HMDB0303017

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007305

KNApSAcK ID

Not Available

Chemspider ID

5254018

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6850730

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Oleopalmitostearin (CFc000282533)

MOL for CFc000282533 (Oleopalmitostearin)

3D MOL for CFc000282533 (Oleopalmitostearin)

3D SDF for CFc000282533 (Oleopalmitostearin)

3D-SDF for CFc000282533 (Oleopalmitostearin)

PDB for CFc000282533 (Oleopalmitostearin)

3D PDB for CFc000282533 (Oleopalmitostearin)

SMILES for CFc000282533 (Oleopalmitostearin)

INCHI for CFc000282533 (Oleopalmitostearin)

Structure for CFc000282533 (Oleopalmitostearin)

3D Structure for CFc000282533 (Oleopalmitostearin)