Trierucin (CED0019228)

Record Information

Version

1.0

Creation Date

2016-05-25 22:08:25 UTC

Update Date

2026-05-14 19:22:38 UTC

Accession Number

CHEM025099

Identification

Common Name

Trierucin

Class

Small Molecule

Description

Trierucin belongs to the triradylcglycerols, a subclass of glycerolipids within the organic compounds. With an average molecular weight of 1,054 g/mol, Trierucin is a heavy molecule. It has the chemical formula C69H128O6 and is classified under the superclass of lipids and lipid-like molecules. In industrial applications, this compound is used as a viscosity modifier, as well as a softener and conditioner.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆₉H₁₂₈O₆

Average Molecular Mass

1053.751 g/mol

Monoisotopic Mass

1052.971 g/mol

CAS Registry Number

2752-99-0

IUPAC Name

1-[(13E)-docos-13-enoyloxy]-3-[(13Z)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoate

Traditional Name

1-[(13E)-docos-13-enoyloxy]-3-[(13Z)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoate

SMILES

CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26+,30-27+

InChI Key

XDSPGKDYYRNYJI-UCTUUELPSA-N

Chemical Taxonomy

Classification

Not classified

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	6.7e-06 g/L	ALOGPS
logP	10.74	ALOGPS
logP	25.84	ChemAxon
logS	-8.2	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	65	ChemAxon
Refractivity	327.46 m³·mol⁻¹	ChemAxon
Polarizability	143.94 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-9000000000-96ba376e28846f5d8ded	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000000000-96ba376e28846f5d8ded	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gb9-7000000900-653c499b22b4e15e9e7d	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
13320.0	Log mg/kg	[7500:24000]	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

Pathways

1 pathway

De Novo Triacylglycerol Biosynthesis TG(22:1(13Z)/22:1(13Z)/22:1(13Z))

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	0.622794
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	0.544945
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	8.79696
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	6.85073
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	8.56341
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	1.40129
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	9.809
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	3.97031
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	10.6653
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	16.1926
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	6.46149
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	14.7135
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	1.40129
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	12.7673
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	8.40772
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	13.2344
Click to view 3D structure	Platelet glycoprotein 4	P16671	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Cannabinoid receptor 2	Q9QZN9	Rattus norvegicus	Predicted (SEA)	2.80257