POLYGLYCEROL ESTERS OF FATTY ACIDS (CED0009049)

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:59 UTC

Update Date

2026-08-22 04:23:32 UTC

Accession Number

CHEM007238

Identification

Common Name

POLYGLYCEROL ESTERS OF FATTY ACIDS

Class

Small Molecule

Description

POLYGLYCEROL ESTERS OF FATTY ACIDS belongs to the diradylglycerols, a subclass of glycerolipids within the organic compounds. This compound is characterized by the chemical formula C24H48O6 and has an average molecular weight of 432.64 g/mol. In terms of classification, it is situated within the superclass of lipids and lipid-like molecules. In industrial applications, POLYGLYCEROL ESTERS OF FATTY ACIDS serves several functions. It is utilized as an emulsifier, a solvent, and a thickening agent. Additionally, it is employed as a surfactant, acting as a surface active agent.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Polyglyceryl-10 stearic acid	Generator

Chemical Formula

C₂₄H₄₈O₆

Average Molecular Mass

432.642 g/mol

Monoisotopic Mass

432.345 g/mol

CAS Registry Number

977050-69-3

IUPAC Name

3-(2,3-dihydroxypropoxy)-2-hydroxypropyl octadecanoate

Traditional Name

3-(2,3-dihydroxypropoxy)-2-hydroxypropyl octadecanoate

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)CO

InChI Identifier

InChI=1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3

InChI Key

DUUKZBGYNMHUHO-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
Monoalkylglycerol
1-o-alkylglycerol
Monoradylglycerol
Fatty acid ester
Glycerol ether
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0047 g/L	ALOGPS
logP	5.49	ALOGPS
logP	5.29	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.35	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	120.32 m³·mol⁻¹	ChemAxon
Polarizability	54.57 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ls-1651900000-457fa31d1b93c45f2959	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00nb-4962200000-02ce87579546bca3f0a3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004s-9662000000-81611988824c0a540dd6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-1191400000-8378fb8feec34cf2cd64	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-3290000000-5ec54ab47d8955bdfd9b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05uu-9170000000-2204ce393aa9d346e042	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-015c-2026900000-5c0032cab497fecd1586	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-066u-9234200000-1ed4a10c894d71ebdf23	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6u-9000000000-f4296267e9bf447e8d5d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-9265700000-416baffd2454ac8c69ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-9011000000-6b23fd8eae25ed9f33be	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-4090000000-7cdc1650ae7e8c209b5c	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6112.0	Log mg/kg	[3400:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	2.25763
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	34.4094
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	0.934191
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	32.3853
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	46.5538
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	11.4438
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	32.2296
Click to view 3D structure	G protein-coupled receptor 34a	Q6XCC7	Danio rerio	Predicted (SEA)	1.71268
Click to view 3D structure	G protein-coupled receptor 34b	B0S6P9	Danio rerio	Predicted (SEA)	1.71268
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	59.7882
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	42.4278
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	1.24559
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	0.622794
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	1.32344
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	1.32344
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	2.88042
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	1.47914
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	0.778492
Click to view 3D structure	Probable G-protein coupled receptor 174	Q9BXC1	Humans	Predicted (SEA)	1.47914
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	1.08989
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	1.71268