ChemFOnt: Showing chemical card for 1-O-Isopentyl-3-O-octadec-2-enoyl glycerol (CFc000282413)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:44 UTC

Chemfont ID

CFc000282413

Molecule Identification

Common Name

1-O-Isopentyl-3-O-octadec-2-enoyl glycerol

Definition

1-o-isopentyl-3-o-octadec-2-enoyl glycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-o-isopentyl-3-o-octadec-2-enoyl glycerol can be found in pomegranate, which makes 1-o-isopentyl-3-o-octadec-2-enoyl glycerol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoic acid	Generator

Chemical Formula

C₂₆H₅₀O₄

Average Molecular Weight

426.682

Monoisotopic Molecular Weight

426.37091009

IUPAC Name

2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate

Traditional Name

2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate

CAS Registry Number

None

SMILES

CCCCCCCCCCCCCCCC=CC(=O)OCC(O)COCCC(C)C

InChI Identifier

InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)30-23-25(27)22-29-21-20-24(2)3/h18-19,24-25,27H,4-17,20-23H2,1-3H3

InChI Key

HLPZZZJXJPXFIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1-alkyl,3-acylglycerols

Alternative Parents

Substituents

1-alkyl,3-acylglycerol
Fatty acid ester
Glycerol ether
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302897)

Food

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.7e-05 g/L	ALOGPS
logP	8.38	ALOGPS
logP	8.46	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	127.58 m³·mol⁻¹	ChemAxon
Polarizability	55.69 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

HMDB0302897

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006751

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

85808201

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-O-Isopentyl-3-O-octadec-2-enoyl glycerol (CFc000282413)

MOL for CFc000282413 (1-O-Isopentyl-3-O-octadec-2-enoyl glycerol)

3D MOL for CFc000282413 (1-O-Isopentyl-3-O-octadec-2-enoyl glycerol)

3D SDF for CFc000282413 (1-O-Isopentyl-3-O-octadec-2-enoyl glycerol)

3D-SDF for CFc000282413 (1-O-Isopentyl-3-O-octadec-2-enoyl glycerol)

PDB for CFc000282413 (1-O-Isopentyl-3-O-octadec-2-enoyl glycerol)

3D PDB for CFc000282413 (1-O-Isopentyl-3-O-octadec-2-enoyl glycerol)

SMILES for CFc000282413 (1-O-Isopentyl-3-O-octadec-2-enoyl glycerol)

INCHI for CFc000282413 (1-O-Isopentyl-3-O-octadec-2-enoyl glycerol)

Structure for CFc000282413 (1-O-Isopentyl-3-O-octadec-2-enoyl glycerol)

3D Structure for CFc000282413 (1-O-Isopentyl-3-O-octadec-2-enoyl glycerol)