Sorbitan trioleate (CED0012739)

Record Information

Version

1.0

Creation Date

2016-05-25 21:06:34 UTC

Update Date

2026-04-17 19:56:03 UTC

Accession Number

CHEM023511

Identification

Common Name

Sorbitan trioleate

Class

Small Molecule

Description

Sorbitan trioleate is an organic compound with the chemical formula C60H108O8. Sorbitan trioleate belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 957.49 g/mol, Sorbitan trioleate is a heavy molecule. This substance is identified in five recorded sources. These include ceilings within building and construction, drinking water and water supply, and electrical and electronic equipment, specifically antennas, amplifiers, and superconducting magnets and superconducting coils. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sorbitan trioleic acid	Generator
Sorbester P37	HMDB
Sorbitan trioleate, ban, usan	HMDB
Span 85	HMDB
2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoic acid	Generator
Arlacel 85	MeSH

Chemical Formula

C₆₀H₁₀₈O₈

Average Molecular Mass

957.495 g/mol

Monoisotopic Mass

956.804 g/mol

CAS Registry Number

5960-06-5

IUPAC Name

2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoate

Traditional Name

2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoate

SMILES

CCCCCCCC\C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC\C=C\CCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+

InChI Key

PRXRUNOAOLTIEF-WUOFIQDXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.2e-05 g/L	ALOGPS
logP	10.33	ALOGPS
logP	19.78	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	53	ChemAxon
Refractivity	286.62 m³·mol⁻¹	ChemAxon
Polarizability	125.24 Å³	ChemAxon
Number of Rings	1	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	splash10-05r9-0031009005-3fe976c6c0b01fd7c5c6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02dm-0072509252-a65ddb392f0e8e557ad2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0cdi-0079506581-3a5f9ae2d41dbaaa826d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06sl-0093004002-35a72be0325ebee5ef81	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0091103000-664f41bfe174eb48d4ff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-1091000000-69e5bcf8bbc9bc933efc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aor-4254001049-a12840dfa2841624aad1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-9622015083-74abf6e5be4cd0990d1b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9510001051-f7f5f9031dc7e7d93a43	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a59-0073002009-735cfe49a4c057512815	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-3091002000-86d17abffd2c7dd366ad	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a5i-9185102100-3b4d2a09a9033d854447	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
8666.0	Log mg/kg	[4900:15000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
490		Personal care & cosmetics	Not Available
495	Ceilings	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	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	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	1.40129
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	2.10193
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	2.72472
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	2.49118
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	5.83869
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	2.56902
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	21.6421
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	23.9776
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	1.40129
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	46.3981
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	47.3323
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	45.931
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	33.7866
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	30.5169
Click to view 3D structure	Platelet glycoprotein 4	P16671	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	2.64687
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	69.3637
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	11.9888
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	80.6518
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	1.71268
Click to view 3D structure	G protein-coupled receptor 34a	Q6XCC7	Danio rerio	Predicted (SEA)	1.94623
Click to view 3D structure	G protein-coupled receptor 34b	B0S6P9	Danio rerio	Predicted (SEA)	1.94623
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	141.452
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	26.858
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	2.10193