[4-(hexadecanoyloxymethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl hexadecanoate (CED0167062)

Record Information
Version1.0
Creation Date2026-08-22 14:06:46 UTC
Update Date2026-08-22 14:06:46 UTC
Accession NumberCHEM216255
Identification
Common Name[4-(hexadecanoyloxymethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl hexadecanoate
ClassSmall Molecule
Description
[4-(hexadecanoyloxymethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl hexadecanoate belongs to the pyridoxines, a subclass of pyridines and derivatives within the organic compounds. It has the chemical formula C40H71NO5. With an average molecular weight of 646.00 g/mol, [4-(hexadecanoyloxymethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl hexadecanoate is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC40H71NO5
Average Molecular Mass646.000 g/mol
Monoisotopic Mass645.533 g/mol
CAS Registry Number39379-66-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C40H71NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(42)45-33-36-32-41-35(3)40(44)37(36)34-46-39(43)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,44H,4-31,33-34H2,1-3H3
InChI KeyRCYWWJBNPIWJMJ-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
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
7979.0Log mg/kg[4500:14000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Pyridoxine-5'-phosphate oxidase structureClick to view 3D structurePyridoxine-5'-phosphate oxidaseQ9NVS9HumansPredicted (SEA)0.0778492
Click to view 3D structureAromatic-L-amino-acid decarboxylaseO88533Mus musculusPredicted (SEA)0.311397
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)10.7432
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)7.86277
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)8.79696
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)7.39568
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)11.9888
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)2.64687
Click to view 3D structureDNA nucleotidylexotransferaseP06526Bos taurusPredicted (SEA)2.64687
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)6.85073
Click to view 3D structurePhospholipase A2, membrane associatedP14422Oryctolagus cuniculusPredicted (SEA)2.49118
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)141.686
Click to view 3D structureDNA polymerase iotaQ6R3M4Mus musculusPredicted (SEA)4.98235
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)45.0747
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)120.666
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)243.045
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)112.881
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)123.702
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)3.50322
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)212.295
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)24.289
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)11.2881
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)274.107
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)216.654
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)291.701
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available