2,3-bis[[(z,12r)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (z,12r)-12-acetyloxyoctadec-9-enoate (CED0111201)

Record Information
Version1.0
Creation Date2026-08-23 03:13:26 UTC
Update Date2026-08-23 03:13:26 UTC
SynCED IDCED0111201
Secondary Accession Numbers
  • CHEM226377
Identification
Common Name2,3-bis[[(z,12r)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (z,12r)-12-acetyloxyoctadec-9-enoate
ClassSmall Molecule
Description
2,3-bis[[(z,12r)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (z,12r)-12-acetyloxyoctadec-9-enoate belongs to the hexacarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 1,060 g/mol, 2,3-bis[[(z,12r)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (z,12r)-12-acetyloxyoctadec-9-enoate is a heavy molecule. It has the chemical formula C63H110O12.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC63H110O12
Average Molecular Mass1059.500 g/mol
Monoisotopic Mass1058.800 g/mol
CAS Registry Number101-34-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C63H110O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h28-30,37-39,57-60H,7-27,31-36,40-53H2,1-6H3/b37-28-,38-29-,39-30-/t57-,58-,59-/m1/s1
InChI KeyRIXCYAQOGLLEIU-UINBUCCLSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
9060.0 Log mg/kg [5100:16000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)
Prediction Confidence Score
0.5
Applicability Domain
0.519
Statistical Significance
3.50e-04
Supporting Reference Compounds
40
E-value
2.72472
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)
Prediction Confidence Score
0.5
Applicability Domain
0.519
Statistical Significance
1.50e-04
Supporting Reference Compounds
21
E-value
1.16774
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)
Prediction Confidence Score
0.486
Applicability Domain
0.519
Statistical Significance
1.80e-04
Supporting Reference Compounds
31
E-value
1.40129
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)
Prediction Confidence Score
0.484
Applicability Domain
0.509
Statistical Significance
1.60e-04
Supporting Reference Compounds
30
E-value
1.24559
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.482
Applicability Domain
0.482
Statistical Significance
1.10e-04
Supporting Reference Compounds
1
E-value
0.856341
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)
Prediction Confidence Score
0.403
Applicability Domain
0.482
Statistical Significance
1.20e-04
Supporting Reference Compounds
9
E-value
0.934191
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.422
Statistical Significance
2.40e-04
Supporting Reference Compounds
10
E-value
1.86838
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.396
Statistical Significance
0.0044
Supporting Reference Compounds
192
E-value
34.2537
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.376
Applicability Domain
0.396
Statistical Significance
0.0037
Supporting Reference Compounds
127
E-value
28.4928
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.376
Applicability Domain
0.396
Statistical Significance
0.0027
Supporting Reference Compounds
89
E-value
21.0193
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.481
Statistical Significance
0.0027
Supporting Reference Compounds
83
E-value
21.4085
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.368
Statistical Significance
9.00e-05
Supporting Reference Compounds
1
E-value
0.700643
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)
Prediction Confidence Score
0.366
Applicability Domain
0.482
Statistical Significance
1.50e-04
Supporting Reference Compounds
3
E-value
1.16774
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.363
Applicability Domain
0.481
Statistical Significance
0.0047
Supporting Reference Compounds
200
E-value
36.667
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.358
Applicability Domain
0.396
Statistical Significance
0.0012
Supporting Reference Compounds
21
E-value
9.6533
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.358
Applicability Domain
0.481
Statistical Significance
0.0047
Supporting Reference Compounds
175
E-value
36.9784
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.481
Statistical Significance
0.0046
Supporting Reference Compounds
106
E-value
35.5771
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.482
Statistical Significance
0.003
Supporting Reference Compounds
104
E-value
23.6662
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.422
Statistical Significance
2.60e-04
Supporting Reference Compounds
11
E-value
2.02408
Click to view 3D structureLysophosphatidic acid receptor 5Q9H1C0HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.482
Statistical Significance
1.70e-04
Supporting Reference Compounds
12
E-value
1.32344
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.373
Statistical Significance
0.0041
Supporting Reference Compounds
102
E-value
32.3074
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
0.481
Statistical Significance
0.0023
Supporting Reference Compounds
39
E-value
17.5939
Platelet glycoprotein 4 structureClick to view 3D structurePlatelet glycoprotein 4P16671HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.328
Statistical Significance
2.10e-04
Supporting Reference Compounds
1
E-value
1.63483
Click to view 3D structureCannabinoid receptor 2Q9QZN9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.481
Statistical Significance
7.10e-04
Supporting Reference Compounds
20
E-value
5.52729
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.396
Statistical Significance
0.0061
Supporting Reference Compounds
197
E-value
47.2545
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available