ChemFOnt: Showing chemical card for 1-Oleoyl-2-acetyl-sn-glycerol (CFc000223516)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:14 UTC

Chemfont ID

CFc000223516

Molecule Identification

Common Name

1-Oleoyl-2-acetyl-sn-glycerol

Definition

1-oleoyl-2-acetoyl-sn-glycerol, also known as oag diacylglycerol, belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Based on a literature review very few articles have been published on 1-oleoyl-2-acetoyl-sn-glycerol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
OAG diacylglycerol	MeSH
(2-Acetyloxy-3-hydroxypropyl) (e)-octadec-9-enoic acid	Generator

Chemical Formula

C₂₃H₄₂O₅

Average Molecular Weight

398.584

Monoisotopic Molecular Weight

398.303224452

IUPAC Name

2-(acetyloxy)-3-hydroxypropyl octadec-9-enoate

Traditional Name

2-(acetyloxy)-3-hydroxypropyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(C)=O

InChI Identifier

InChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3

InChI Key

PWTCCMJTPHCGMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	0.00027 g/L	ALOGPS
logP	6.78	ALOGPS
logP	6.05	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	113.58 m³·mol⁻¹	ChemAxon
Polarizability	49.74 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

HMDB0250042

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1352

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1394

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Oleoyl-2-acetyl-sn-glycerol (CFc000223516)

MOL for CFc000223516 (1-Oleoyl-2-acetyl-sn-glycerol)

3D MOL for CFc000223516 (1-Oleoyl-2-acetyl-sn-glycerol)

3D SDF for CFc000223516 (1-Oleoyl-2-acetyl-sn-glycerol)

3D-SDF for CFc000223516 (1-Oleoyl-2-acetyl-sn-glycerol)

PDB for CFc000223516 (1-Oleoyl-2-acetyl-sn-glycerol)

3D PDB for CFc000223516 (1-Oleoyl-2-acetyl-sn-glycerol)

SMILES for CFc000223516 (1-Oleoyl-2-acetyl-sn-glycerol)

INCHI for CFc000223516 (1-Oleoyl-2-acetyl-sn-glycerol)

Structure for CFc000223516 (1-Oleoyl-2-acetyl-sn-glycerol)

3D Structure for CFc000223516 (1-Oleoyl-2-acetyl-sn-glycerol)