CE(20:0) (CHEM036217)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 07:19:37 UTC
Update Date2016-11-09 01:21:27 UTC
Accession NumberCHEM036217
Identification
Common NameCE(20:0)
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Arachidonyl-cholesterolHMDB
20:0 Cholesterol esterHMDB
CE(20:0/0:0)HMDB
Cholest-5-en-3b-yl eicosanoateHMDB
Cholest-5-en-3b-yl eicosanoic acidHMDB
Cholesterol 1-arachidonylHMDB
Cholesterol 1-eicosanoateHMDB
Cholesterol 1-eicosanoic acidHMDB
Cholesterol arachidateHMDB
Cholesterol ester(20:0)HMDB
Cholesterol ester(20:0/0:0)HMDB
Cholesteryl 1-arachidonylHMDB
Cholesteryl 1-eicosanoateHMDB
Cholesteryl 1-eicosanoic acidHMDB
Cholesteryl arachidateHMDB
Cholesteryl eicosanoateHMDB
Cholesteryl eicosanoic acidHMDB
EicosanoateHMDB
Eicosanoic acidHMDB
Eicosanoic acidcholesteryl esterHMDB
1-Eicosanoyl-cholesterolHMDB
(2R,5S,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl icosanoic acidHMDB
CE(20:0)Lipid Annotator
Chemical FormulaC47H84O2
Average Molecular Mass681.169 g/mol
Monoisotopic Mass680.647 g/mol
CAS Registry Number2573-03-7
IUPAC Name(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl icosanoate
Traditional Namecholesteryl arachidate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C
InChI IdentifierInChI=1S/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1
InChI KeySUOVMGLZSOAHJY-YEYBIBAWSA-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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.6e-06 g/LALOGPS
logP10.96ALOGPS
logP15.81ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity212.61 m³·mol⁻¹ChemAxon
Polarizability92.31 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-5138049000-c9f36f37e6192bce0619Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1154019000-a5da64f5bf6ecdafcb8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0671-4269012000-33c1817aca87bb15d9cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adi-5349033000-be9ba11b794ba37822adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0015009000-2e4e8d50b93c6e8fdf2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0029002000-d2277e4a0dbc482fccd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-2019000000-34613e30dc1d3899d254Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0002009000-d015082d3ba53606986bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0004009000-dfd17f5b1b8ec18e519dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08p0-3223429000-cf3cab58637e780cf0c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-5039016000-c6e19a6e97c251a9dbcdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9031001000-e27b3d2a755211aaafb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9310000000-28dbfdb34daa34f651ddSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0006740
FooDB IDFDB024053
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID88763
PubChem Compound ID53477894
Kegg Compound IDC02530
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Jaeger, F. M. The Ethereal Salts of the Fatty Acids with two Phytostearins of Calaca Fat and their Derivatives, Analogous to Cholesterol which possess Three Liquid Phases. Recueil des Travaux Chimiques des Pays-Bas et de la Belgique (1907), 26 311-56.
2. Jaeger, F. M. The Ethereal Salts of the Fatty Acids with two Phytostearins of Calaca Fat and their Derivatives, Analogous to Cholesterol which possess Three Liquid Phases. Recueil des Travaux Chimiques des Pays-Bas et de la Belgique (1907), 26 311-56.