Glycerol triisopalmitate (CED0000414)

Record Information

Version

1.0

Creation Date

2026-04-02 23:08:00 UTC

Update Date

2026-05-20 17:22:30 UTC

Accession Number

CHEM058989

Identification

Common Name

Glycerol triisopalmitate

Class

Small Molecule

Description

Glycerol triisopalmitate belongs to the triradylcglycerols, a subclass of glycerolipids within the organic compounds. With an average molecular weight of 807.34 g/mol, Glycerol triisopalmitate is a heavy molecule. It has the chemical formula C51H98O6 and is classified within the superclass of lipids and lipid-like molecules. In industrial applications, this compound is utilized as a viscosity modifier as well as a softener and conditioner.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-isohexadecanoyl-2-isohexadecanoyl-3-isohexadecanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TAG(i-16:0/i-16:0/i-16:0)	Lipid Annotator, HMDB
TG(48:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
Tracylglycerol(i-16:0/i-16:0/i-16:0)	Lipid Annotator, HMDB
Tracylglycerol(48:0)	Lipid Annotator, HMDB
TG(i-16:0/i-16:0/i-16:0)	Lipid Annotator
TAG(48:0)	Lipid Annotator, HMDB

Chemical Formula

C₅₁H₉₈O₆

Average Molecular Mass

807.339 g/mol

Monoisotopic Mass

806.736 g/mol

CAS Registry Number

68957-79-9

IUPAC Name

1,3-bis[(14-methylpentadecanoyl)oxy]propan-2-yl 14-methylpentadecanoate

Traditional Name

1,3-bis[(14-methylpentadecanoyl)oxy]propan-2-yl 14-methylpentadecanoate

SMILES

CC(C)CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C51H98O6/c1-45(2)37-31-25-19-13-7-10-16-22-28-34-40-49(52)55-43-48(57-51(54)42-36-30-24-18-12-9-15-21-27-33-39-47(5)6)44-56-50(53)41-35-29-23-17-11-8-14-20-26-32-38-46(3)4/h45-48H,7-44H2,1-6H3

InChI Key

FUTGDWNFCMWSJT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	9.8e-06 g/L	ALOGPS
logP	10.06	ALOGPS
logP	18.45	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	47	ChemAxon
Refractivity	241.13 m³·mol⁻¹	ChemAxon
Polarizability	108.33 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	splash10-00di-0000000090-2dcd9d1c90fb060e2d76	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0000000090-2dcd9d1c90fb060e2d76	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-0000090070-5e4488c43f4273c179dd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0000000090-c9b5cf0ac5a5011ec584	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0000000090-c9b5cf0ac5a5011ec584	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-0010090070-13293a79e092976cb1e0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000000090-feacb9716f0cce2e39b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000000090-feacb9716f0cce2e39b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000000090-feacb9716f0cce2e39b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000000090-497b97a123d4ddbee56b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000000090-497b97a123d4ddbee56b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fr-0090090090-3d1ee4df7694f2a67b63	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0070080190-3211cadaf416175d4e68	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-0090020000-f62d61fe265c59a8cf12	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a59-0190020000-5d1ae65dc19089475b46	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9230042380-01e0805c44c46ed4592c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-9130111200-b7bba1a3ab22f7f92250	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-7295003000-16f6fae87c53dcc8ab54	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
17447.0	Log mg/kg	[9800:31000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
490		Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available

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	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	595.469
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	2.88042
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	609.17
Click to view 3D structure	Cytochrome P450 4A4	P10611	Oryctolagus cuniculus	Predicted (SEA)	3.03612
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)	16.0369
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	511.469
Click to view 3D structure	Diacylglycerol lipase-alpha	Q9Y4D2	Humans	Predicted (SEA)	138.338
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	3.03612
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	1.40129
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	1.94623
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	1.63483
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	4.04816
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	70.3757
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	2.88042
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	2.02408
Click to view 3D structure	Protein kinase C alpha type	P04409	Bos taurus	Predicted (SEA)	0.544945
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	5.60514
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	2.80257
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	2.02408
Click to view 3D structure	Protein kinase C epsilon type	Q02156	Humans	Predicted (SEA)	318.637
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	11.9888
Click to view 3D structure	Probable G-protein coupled receptor 174	Q9BXC1	Humans	Predicted (SEA)	5.76084
Click to view 3D structure	Toll-like receptor 2	Q9QUN7	Mus musculus	Predicted (SEA)	23.8219
Click to view 3D structure	Toll-like receptor 2	O60603	Humans	Predicted (SEA)	6.92858