[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propoxy]propyl] 16-methylheptadecanoate (CED0187359)

Record Information
Version1.0
Creation Date2026-08-22 14:57:03 UTC
Update Date2026-08-22 14:57:03 UTC
Accession NumberCHEM216810
Identification
Common Name[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propoxy]propyl] 16-methylheptadecanoate
ClassSmall Molecule
Description
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propoxy]propyl] 16-methylheptadecanoate belongs to the diradylglycerols, a subclass of glycerolipids within the organic compounds. With an average molecular weight of 773.20 g/mol, [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propoxy]propyl] 16-methylheptadecanoate is a heavy molecule. It has the chemical formula C45H88O9. This compound has been found in or released from one recorded source: household cleaning and consumer products, specifically soap dispensers.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC45H88O9
Average Molecular Mass773.200 g/mol
Monoisotopic Mass772.643 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C45H88O9/c1-39(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-44(49)53-37-42(47)35-51-33-41(46)34-52-36-43(48)38-54-45(50)32-28-24-20-16-12-8-6-10-14-18-22-26-30-40(3)4/h39-43,46-48H,5-38H2,1-4H3
InChI KeyKJYGRYJZFWOECQ-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
6619.0Log mg/kg[3700:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
564Soap DispensersHousehold cleaning & consumer productsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
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)6.15009
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)2.56902
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)1.40129
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)1.55698
Probable G-protein coupled receptor 174 structureClick to view 3D structureProbable G-protein coupled receptor 174Q9BXC1HumansPredicted (SEA)2.41333
Click to view 3D structureLysophosphatidic acid receptor 5Q9H1C0HumansPredicted (SEA)1.71268
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)5.13805
Click to view 3D structureCytochrome P450 4A4P10611Oryctolagus cuniculusPredicted (SEA)1.16774
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)2.72472
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)357.25
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)7.94062
Click to view 3D structureG protein-coupled receptor 34aQ6XCC7Danio rerioPredicted (SEA)4.20386
Click to view 3D structureG protein-coupled receptor 34bB0S6P9Danio rerioPredicted (SEA)4.20386
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)27.1694
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)5.60514
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)14.8692
Click to view 3D structureHTH-type quorum-sensing regulator RhlRP54292Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)3.58106
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)485.001
Click to view 3D structurePutative P2Y purinoceptor 10Q8BFU7Mus musculusPredicted (SEA)15.8034
Click to view 3D structureProbable G-protein coupled receptor 34Q9R1K6Mus musculusPredicted (SEA)22.732
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)35.1878
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)1.40129
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)2.95827
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)2.64687
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)2.80257
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available