[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 16-methylheptadecanoate (CED0288134)

Record Information
Version1.0
Creation Date2026-08-30 20:38:45 UTC
Update Date2026-08-30 20:38:45 UTC
Accession NumberCHEM333596
Identification
Common Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 16-methylheptadecanoate
ClassSmall Molecule
Description
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 16-methylheptadecanoate is a chemical compound with the formula C23H46O5. It has an average molecular weight of 402.60 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC23H46O5
Average Molecular MassNot Available
Monoisotopic Mass402.335 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
InChI IdentifierInChI=1S/C23H46O5/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(27)28-20-23(17-24,18-25)19-26/h21,24-26H,3-20H2,1-2H3
InChI KeyFWGDUBYAYWFEHL-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
7180.0Log mg/kg[4000:13000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)13.4679
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)11.2103
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)11.1324
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)9.9647
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)8.56341
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)285.551
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)2.02408
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)4.98235
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)11.5217
Click to view 3D structureHTH-type quorum-sensing regulator RhlRP54292Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)2.88042
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)8.87481
Protein kinase C epsilon type structureClick to view 3D structureProtein kinase C epsilon typeQ02156HumansPredicted (SEA)745.251
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)32.0739
Click to view 3D structureSphingosine-1-phosphate lyase 1Q8CHN6Rattus norvegicusPredicted (SEA)4.12601
Click to view 3D structureCytochrome P450 4A4P10611Oryctolagus cuniculusPredicted (SEA)3.03612
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)16.0369
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)30.8283
Click to view 3D structureDNA nucleotidylexotransferaseP06526Bos taurusPredicted (SEA)30.8283
Click to view 3D structureProtein kinase C alpha typeP04409Bos taurusPredicted (SEA)1.55698
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)8.32987
Probable G-protein coupled receptor 174 structureClick to view 3D structureProbable G-protein coupled receptor 174Q9BXC1HumansPredicted (SEA)10.4318
Click to view 3D structurePepsin AP00791Sus scrofaPredicted (SEA)254.645
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)724.854
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)56.9078
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)91.6285
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available