CE(19:0) (CHEM036216)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 07:19:35 UTC
Update Date2016-11-09 01:21:27 UTC
Accession NumberCHEM036216
Identification
Common NameCE(19:0)
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
19:0 Cholesterol esterChEBI
19:0 Cholesteryl esterChEBI
CE 19:0ChEBI
Cholest-5-en-3beta-yl nonadecanoateChEBI
NonadecanoylcholesterolChEBI
Cholest-5-en-3b-yl nonadecanoateGenerator
Cholest-5-en-3b-yl nonadecanoic acidGenerator
Cholest-5-en-3beta-yl nonadecanoic acidGenerator
Cholest-5-en-3β-yl nonadecanoateGenerator
Cholest-5-en-3β-yl nonadecanoic acidGenerator
Cholesteryl nonadecanoateHMDB
Cholesteryl nonadecanoic acidHMDB
Cholesterol ester(19:0)HMDB
Cholesterol ester(19:0/0:0)HMDB
Cholesterol 1-nonadecanoic acidHMDB
1--CholesterolHMDB
Cholesteryl 1-nonadecanoateHMDB
CE(19:0/0:0)HMDB
Cholesteryl 1-nonadecanoic acidHMDB
1-Nonadecanoyl-cholesterolHMDB
Cholesterol 1-nonadecanoateHMDB
cholesterol 1-Lipid Annotator
cholesteryl 1-Lipid Annotator
CE(19:0)Lipid Annotator, ChEBI
Chemical FormulaC46H82O2
Average Molecular Mass667.142 g/mol
Monoisotopic Mass666.631 g/mol
CAS Registry Number25605-90-7
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 nonadecanoate
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 nonadecanoate
SMILES[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C
InChI IdentifierInChI=1S/C46H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-44(47)48-39-31-33-45(5)38(35-39)27-28-40-42-30-29-41(37(4)25-23-24-36(2)3)46(42,6)34-32-43(40)45/h27,36-37,39-43H,7-26,28-35H2,1-6H3/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
InChI KeyVHYWECIJXTVRSG-TVDLSCFRSA-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 Solubility7.2e-06 g/LALOGPS
logP10.88ALOGPS
logP15.37ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity208.01 m³·mol⁻¹ChemAxon
Polarizability91.55 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, Positivesplash10-0udi-5238059000-b2a05f7b79df6dcd873cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1154019000-539c67c40a7cc395ea21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-4259021000-e0cb646447bc356cce51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-5249042000-840faa58726ba6947b95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0024009000-661629339377798cb513Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0049003000-1f657b8507a159394a51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-2029000000-bd4cd63c02ddb3af6f57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5044019000-3d121ab340b9511218b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9230011000-2a8f930a8bdf7040a4a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9310000000-54f1360730e57254185cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000009000-1d9f740c9f7491d8b13bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-017i-0091006000-66f1910159c22893f0b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-8491003000-fbb878092373520d7087Spectrum
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 IDHMDB0006738
FooDB IDFDB024052
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID20118443
ChEBI ID133745
PubChem Compound ID14274981
Kegg Compound IDC02530
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Rizvi, T. Z.; Adil, G. A.; Gondal, H. Y.; Sherazi, H. A. Synthesis and characterization of liquid crystalline cholesterol derivatives. Science International (Lahore) (1997), 9(1), 31-32.
2. Liebisch G, Binder M, Schifferer R, Langmann T, Schulz B, Schmitz G: High throughput quantification of cholesterol and cholesteryl ester by electrospray ionization tandem mass spectrometry (ESI-MS/MS). Biochim Biophys Acta. 2006 Jan;1761(1):121-8. Epub 2006 Jan 18.
3. Kuivenhoven JA, Jukema JW, Zwinderman AH, de Knijff P, McPherson R, Bruschke AV, Lie KI, Kastelein JJ: The role of a common variant of the cholesteryl ester transfer protein gene in the progression of coronary atherosclerosis. The Regression Growth Evaluation Statin Study Group. N Engl J Med. 1998 Jan 8;338(2):86-93.