ChemFOnt: Showing chemical card for 1-O-Myristoyl-2-acetyl-glycerol (CFc000229451)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:10 UTC

Chemfont ID

CFc000229451

Molecule Identification

Common Name

1-O-Myristoyl-2-acetyl-glycerol

Definition

1-O-Myristoyl-2-acetyl-glycerol, also known as 1-MAG or glycerol 1-myristate 2-acetate, 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-O-Myristoyl-2-acetyl-glycerol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-MAG	HMDB
Glycerol 1-myristate 2-acetate	HMDB

Chemical Formula

C₁₉H₃₆O₅

Average Molecular Weight

344.492

Monoisotopic Molecular Weight

344.256274259

IUPAC Name

2-(acetyloxy)-3-hydroxypropyl tetradecanoate

Traditional Name

2-(acetyloxy)-3-hydroxypropyl tetradecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H36O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(22)23-16-18(15-20)24-17(2)21/h18,20H,3-16H2,1-2H3

InChI Key

DUCVQOXJVCRDDH-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	0.0031 g/L	ALOGPS
logP	5.65	ALOGPS
logP	4.63	ChemAxon
logS	-5	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	18	ChemAxon
Refractivity	94.06 m³·mol⁻¹	ChemAxon
Polarizability	42.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0249917

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

111145

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124835

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-O-Myristoyl-2-acetyl-glycerol (CFc000229451)

MOL for CFc000229451 (1-O-Myristoyl-2-acetyl-glycerol)

3D MOL for CFc000229451 (1-O-Myristoyl-2-acetyl-glycerol)

3D SDF for CFc000229451 (1-O-Myristoyl-2-acetyl-glycerol)

3D-SDF for CFc000229451 (1-O-Myristoyl-2-acetyl-glycerol)

PDB for CFc000229451 (1-O-Myristoyl-2-acetyl-glycerol)

3D PDB for CFc000229451 (1-O-Myristoyl-2-acetyl-glycerol)

SMILES for CFc000229451 (1-O-Myristoyl-2-acetyl-glycerol)

INCHI for CFc000229451 (1-O-Myristoyl-2-acetyl-glycerol)

Structure for CFc000229451 (1-O-Myristoyl-2-acetyl-glycerol)

3D Structure for CFc000229451 (1-O-Myristoyl-2-acetyl-glycerol)