Esters (CED0000433)

Record Information
Version1.0
Creation Date2016-05-25 22:21:32 UTC
Update Date2026-04-04 21:17:05 UTC
Accession NumberCHEM025378
Identification
Common NameEsters
ClassSmall Molecule
Description
Esters belongs to the steroid esters, a subclass of steroids and steroid derivatives within the organic compounds. This compound has the formula C28H46O2 and an average molecular weight of 414.67 g/mol. It is classified under the superclass of lipids and lipid-like molecules. Esters have been found in or released from one recorded source: indoor air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC28H46O2
Average Molecular Mass414.674 g/mol
Monoisotopic Mass414.350 g/mol
CAS Registry Number4351-55-7
IUPAC Name(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl formate
Traditional Name(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl formate
SMILES[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC=O
InChI IdentifierInChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChI KeyYEYCQJVCAMFWCO-PXBBAZSNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid esters
Direct ParentCholesteryl esters
Alternative Parents
Substituents
  • Cholesteryl ester
  • Cholesterol
  • Cholestane-skeleton
  • Delta-5-steroid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility1.5e-05 g/LALOGPS
logP7.24ALOGPS
logP7.51ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity125.28 m³·mol⁻¹ChemAxon
Polarizability53.05 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-1007900000-1593520408cc5d6111eeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-4119100000-2db306c3a0d30723fc11Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0bvi-3219000000-d4a3a90be57f1f68fcbdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0001900000-16eb8e504e77bc670422Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-2003900000-6f1285d80383e1c41449Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9007000000-87f48e5a54dc32ecca2bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0039200000-27cf3f9c5ffa22fd517dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-08i0-3169300000-22f8522b1add7fe61e5eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0abc-7933000000-db9bb0e6bc068468d633Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03xr-0007900000-7ff5e879dd77f6bb229bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1009000000-05aea608303cadaf9b0fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-8009400000-456e520998ebb4a83bb8Not AvailableView Spectrum
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
3133.0Log mg/kg[1800:5600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureOxysterols receptor LXR-betaQ62755Rattus norvegicusPredicted (SEA)0.934191
Click to view 3D structureEphrin type-A receptor 7Q61772Mus musculusPredicted (SEA)0.700643
Click to view 3D structureEphrin type-B receptor 3P54754Mus musculusPredicted (SEA)0.700643
Click to view 3D structureEphrin type-B receptor 1P09759Rattus norvegicusPredicted (SEA)0.700643
Click to view 3D structureG-protein coupled receptor 183D4A7K7Rattus norvegicusPredicted (SEA)1.08989
Click to view 3D structureEphrin type-A receptor 6Q62413Mus musculusPredicted (SEA)0.700643
Click to view 3D structure3-hydroxy-3-methylglutaryl-coenzyme A reductaseP00347Cricetulus griseusPredicted (SEA)0.778492
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)11.9888
G-protein coupled receptor 183 structureClick to view 3D structureG-protein coupled receptor 183P32249HumansPredicted (SEA)2.33548
M-phase inducer phosphatase 1 structureClick to view 3D structureM-phase inducer phosphatase 1P30304HumansPredicted (SEA)1.01204
Click to view 3D structureEphrin type-A receptor 5P54757Rattus norvegicusPredicted (SEA)1.01204
Nuclear receptor ROR-alpha structureClick to view 3D structureNuclear receptor ROR-alphaP35398HumansPredicted (SEA)15.1806
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)10.4318
Click to view 3D structureEphrin type-A receptor 8O09127Mus musculusPredicted (SEA)1.32344
Click to view 3D structureEphrin type-A receptor 2Q03145Mus musculusPredicted (SEA)2.25763
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)11.6774
Ephrin type-A receptor 2 structureClick to view 3D structureEphrin type-A receptor 2P29317HumansPredicted (SEA)288.821
Click to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP11715Rattus norvegicusPredicted (SEA)7.00643
Click to view 3D structureSteroid C26-monooxygenaseP9WPP1Mycobacterium tuberculosisPredicted (SEA)0.856341
Oxysterol-binding protein 1 structureClick to view 3D structureOxysterol-binding protein 1P22059HumansPredicted (SEA)0.856341
Click to view 3D structureOxysterol-binding protein 2Q969R2HumansPredicted (SEA)0.856341
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)8.95266
Oxysterols receptor LXR-alpha structureClick to view 3D structureOxysterols receptor LXR-alphaQ13133HumansPredicted (SEA)6.30579
NPC1-like intracellular cholesterol transporter 1 structureClick to view 3D structureNPC1-like intracellular cholesterol transporter 1Q9UHC9HumansPredicted (SEA)1.01204
Click to view 3D structure3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomeraseP9WQP7Mycobacterium tuberculosisPredicted (SEA)0.934191
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0302228
FooDB IDFDB003797
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkEster
Chemspider ID144840
ChEBI IDNot Available
PubChem Compound ID165217
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References