ChemFOnt: Showing chemical card for (R)-glycerol 1-acetate (CFc000008001)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:54:36 UTC

Chemfont ID

CFc000008001

Molecule Identification

Common Name

(R)-glycerol 1-acetate

Definition

608

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-Glycerol 1-acetic acid	Generator
1-Monoacetylglycerol	HMDB
Acetylglycerol	HMDB
alpha-Monoacetin	HMDB
Propanetriol 1-acetate	HMDB
(2S)-2,3-Dihydroxypropyl acetic acid	Generator

Chemical Formula

C₅H₁₀O₄

Average Molecular Weight

134.1305

Monoisotopic Molecular Weight

134.057908808

IUPAC Name

(2S)-2,3-dihydroxypropyl acetate

Traditional Name

(2S)-2,3-dihydroxypropyl acetate

CAS Registry Number

106-61-6

SMILES

CC(=O)OC[C@@H](O)CO

InChI Identifier

InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3/t5-/m0/s1

InChI Key

KMZHZAAOEWVPSE-YFKPBYRVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Secondary alcohol
Carboxylic acid ester
1,2-diol
Monocarboxylic acid or derivatives
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

Cellular substructure

Cell membrane (HMDB: HMDB0012485)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012485)

Source

Endogenous

Endogenous (HMDB: HMDB0012485)

Animal

Animal (HMDB: HMDB0012485)

Exogenous

Food

Food (HMDB: HMDB0012485)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0012485)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0012485)

Lipid metabolism pathway (HMDB: HMDB0012485)

Biochemical process

Lipid transport (HMDB: HMDB0012485)

Role

Biological role

Energy source (HMDB: HMDB0012485)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	769 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.4	ChemAxon
logS	0.76	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	29.67 m³·mol⁻¹	ChemAxon
Polarizability	13.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0012485

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029093

KNApSAcK ID

Not Available

Chemspider ID

5361868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6993818

PDB ID

Not Available

ChEBI ID

173558

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (R)-glycerol 1-acetate (CFc000008001)

MOL for CFc000008001 ((R)-glycerol 1-acetate)

3D MOL for CFc000008001 ((R)-glycerol 1-acetate)

3D SDF for CFc000008001 ((R)-glycerol 1-acetate)

3D-SDF for CFc000008001 ((R)-glycerol 1-acetate)

PDB for CFc000008001 ((R)-glycerol 1-acetate)

3D PDB for CFc000008001 ((R)-glycerol 1-acetate)

SMILES for CFc000008001 ((R)-glycerol 1-acetate)

INCHI for CFc000008001 ((R)-glycerol 1-acetate)

Structure for CFc000008001 ((R)-glycerol 1-acetate)

3D Structure for CFc000008001 ((R)-glycerol 1-acetate)