(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate (CED0305091)

Record Information
Version1.0
Creation Date2026-08-31 22:47:03 UTC
Update Date2026-08-31 22:47:03 UTC
SynCED IDCED0305091
Secondary Accession Numbers
  • CHEM350706
Identification
Common Name(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate
ClassSmall Molecule
Description
(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate is a chemical compound with the formula C38H66O6. With an average molecular weight of 618.90 g/mol, (5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC38H66O6
Average Molecular MassNot Available
Monoisotopic Mass618.486 g/mol
CAS Registry Number79725-98-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCCCCCCC(=O)OCC1=CC(=O)C(=CO1)OC(=O)CCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C38H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)43-32-34-31-35(39)36(33-42-34)44-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33H,3-30,32H2,1-2H3
InChI KeySGEADTGIZKXPIP-UHFFFAOYSA-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
10232.0 Log mg/kg [5800:18000]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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
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 & cookwareNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
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 & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
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 & cosmeticsNot Available
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 & cosmeticsNot Available
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 & cosmeticsNot Available
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 & cosmeticsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Platelet glycoprotein 4 structureClick to view 3D structurePlatelet glycoprotein 4P16671HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.288 Low confidence
Statistical Significance
6.00e-04
Supporting Reference Compounds
1
E-value
4.67095
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.306
Statistical Significance
8.30e-04
Supporting Reference Compounds
10
E-value
6.46149
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.333
Statistical Significance
4.40e-04
Supporting Reference Compounds
3
E-value
3.42537
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0222
Supporting Reference Compounds
127
E-value
173.059
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.306
Statistical Significance
0.001
Supporting Reference Compounds
11
E-value
7.86277
Click to view 3D structurePhospholipase A2, membrane associatedP14422Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.314
Statistical Significance
7.00e-04
Supporting Reference Compounds
2
E-value
5.44945
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0175
Supporting Reference Compounds
89
E-value
136.625
Protein kinase C epsilon type structureClick to view 3D structureProtein kinase C epsilon typeQ02156HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.373
Statistical Significance
0.0369
Supporting Reference Compounds
189
E-value
287.264
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
0.278
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0032
Supporting Reference Compounds
21
E-value
25.0674
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)
Prediction Confidence Score
0.418
Applicability Domain
0.418
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Click to view 3D structureDNA nucleotidylexotransferaseP06526Bos taurusPredicted (SEA)
Prediction Confidence Score
0.418
Applicability Domain
0.418
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
DNA polymerase iota structureClick to view 3D structureDNA polymerase iotaQ6R3M4Mus musculusPredicted (SEA)
Prediction Confidence Score
0.398
Applicability Domain
0.418
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.368
Statistical Significance
4.20e-04
Supporting Reference Compounds
1
E-value
3.26967
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.357
Statistical Significance
6.50e-04
Supporting Reference Compounds
21
E-value
5.0602
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.357
Statistical Significance
0.0011
Supporting Reference Compounds
40
E-value
8.40772
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.357
Statistical Significance
6.50e-04
Supporting Reference Compounds
30
E-value
5.0602
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.357
Statistical Significance
8.00e-04
Supporting Reference Compounds
31
E-value
6.22794
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.373
Statistical Significance
0.0118
Supporting Reference Compounds
258
E-value
92.1735
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.317
Statistical Significance
7.00e-04
Supporting Reference Compounds
1
E-value
5.44945
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.298 Low confidence
Statistical Significance
3.10e-04
Supporting Reference Compounds
1
E-value
2.41333
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.333
Statistical Significance
4.60e-04
Supporting Reference Compounds
9
E-value
3.58106
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
0.292
Applicability Domain
0.292 Low confidence
Statistical Significance
5.90e-04
Supporting Reference Compounds
1
E-value
4.5931
3-oxoacyl-[acyl-carrier-protein] synthase 1 structureClick to view 3D structure3-oxoacyl-[acyl-carrier-protein] synthase 1P9WQD9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.291 Low confidence
Statistical Significance
3.80e-04
Supporting Reference Compounds
1
E-value
2.95827
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0142
Supporting Reference Compounds
197
E-value
110.779
Click to view 3D structureM-phase inducer phosphatase 2P30306Mus musculusPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.311
Statistical Significance
2.70e-04
Supporting Reference Compounds
4
E-value
2.10193
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available