[(z)-octadec-9-enyl] 2-hydroxypropanoate (CED0109588)

Record Information
Version1.0
Creation Date2026-08-21 20:18:52 UTC
Update Date2026-08-21 20:18:52 UTC
SynCED IDCED0109588
Secondary Accession Numbers
  • CHEM204614
Identification
Common Name[(z)-octadec-9-enyl] 2-hydroxypropanoate
ClassSmall Molecule
Description
[(z)-octadec-9-enyl] 2-hydroxypropanoate belongs to the fatty alcohol esters, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C21H40O3 and an average molecular weight of 340.50 g/mol. It is further classified under the superclass of lipids and lipid-like molecules.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H40O3
Average Molecular Mass340.500 g/mol
Monoisotopic Mass340.298 g/mol
CAS Registry Number42175-36-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10-
InChI KeyVKPCTXYZANSYRP-KHPPLWFESA-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
7065.0 Log mg/kg [4000:13000]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
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.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
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.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
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.457
Applicability Domain
0.486
Statistical Significance
0.0016
Supporting Reference Compounds
192
E-value
12.3002
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.457
Applicability Domain
0.486
Statistical Significance
0.0015
Supporting Reference Compounds
127
E-value
11.6774
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.457
Applicability Domain
0.486
Statistical Significance
0.0011
Supporting Reference Compounds
89
E-value
8.48557
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.447
Applicability Domain
0.447
Statistical Significance
1.20e-04
Supporting Reference Compounds
1
E-value
0.934191
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
0.435
Applicability Domain
0.486
Statistical Significance
6.60e-04
Supporting Reference Compounds
21
E-value
5.13805
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)
Prediction Confidence Score
0.434
Applicability Domain
0.474
Statistical Significance
2.00e-04
Supporting Reference Compounds
21
E-value
1.55698
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.423
Applicability Domain
0.486
Statistical Significance
0.0019
Supporting Reference Compounds
83
E-value
14.9471
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)
Prediction Confidence Score
0.416
Applicability Domain
0.474
Statistical Significance
2.50e-04
Supporting Reference Compounds
30
E-value
1.94623
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)
Prediction Confidence Score
0.409
Applicability Domain
0.474
Statistical Significance
2.90e-04
Supporting Reference Compounds
31
E-value
2.25763
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)
Prediction Confidence Score
0.404
Applicability Domain
0.409
Statistical Significance
0.0011
Supporting Reference Compounds
39
E-value
8.87481
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.4
Applicability Domain
0.409
Statistical Significance
0.0027
Supporting Reference Compounds
175
E-value
21.2528
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.399
Applicability Domain
0.486
Statistical Significance
0.0023
Supporting Reference Compounds
106
E-value
18.1389
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.396
Applicability Domain
0.409
Statistical Significance
0.0032
Supporting Reference Compounds
200
E-value
25.0674
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
0.393
Applicability Domain
0.447
Statistical Significance
0.0017
Supporting Reference Compounds
104
E-value
13.0787
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)
Prediction Confidence Score
0.383
Applicability Domain
0.409
Statistical Significance
9.40e-04
Supporting Reference Compounds
42
E-value
7.31783
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.383
Applicability Domain
0.486
Statistical Significance
0.0023
Supporting Reference Compounds
197
E-value
17.7496
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.38
Applicability Domain
0.413
Statistical Significance
0.0022
Supporting Reference Compounds
102
E-value
17.1268
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)
Prediction Confidence Score
0.371
Applicability Domain
0.407
Statistical Significance
3.30e-04
Supporting Reference Compounds
10
E-value
2.56902
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)
Prediction Confidence Score
0.369
Applicability Domain
0.447
Statistical Significance
1.40e-04
Supporting Reference Compounds
9
E-value
1.08989
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.447
Statistical Significance
9.20e-04
Supporting Reference Compounds
40
E-value
7.16213
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.486
Statistical Significance
4.40e-04
Supporting Reference Compounds
19
E-value
3.42537
Click to view 3D structureCannabinoid receptor 2Q9QZN9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.409
Statistical Significance
5.30e-04
Supporting Reference Compounds
20
E-value
4.12601
Neutral ceramidase structureClick to view 3D structureNeutral ceramidaseQ9NR71HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.344
Statistical Significance
8.00e-05
Supporting Reference Compounds
1
E-value
0.622794
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.407
Statistical Significance
3.10e-04
Supporting Reference Compounds
11
E-value
2.41333
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.342
Statistical Significance
2.50e-04
Supporting Reference Compounds
1
E-value
1.94623
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available