CE(22:2(13Z,16Z)) (CHEM022811)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:54:46 UTC
Update Date2016-11-09 01:17:35 UTC
Accession NumberCHEM022811
Identification
Common NameCE(22:2(13Z,16Z))
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Feces
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
22:2 Cholesterol esterHMDB
Cholest-5-en-3beta-yl (13Z,16Z-docosadienoateHMDB
Cholest-5-en-3beta-yl (13Z,16Z-docosadienoate)HMDB
Cholest-5-en-3beta-yl (13Z,16Z-docosadienoic acidHMDB
Cholesteryl docosadienoateHMDB
Cholesteryl docosadienoic acidHMDB
Cholesteryl 1-(13Z,16Z-docosadienoic acid)HMDB
Cholesterol 1-docosadienoic acidHMDB
CE(22:2/0:0)HMDB
CE(22:2)HMDB
Cholesterol 1-(13Z,16Z-docosadienoate)HMDB
Cholesteryl 1-docosadienoic acidHMDB
Cholesterol 1-docosadienoateHMDB
1-Docosadienoyl-cholesterolHMDB
22:2(13Z,16Z) Cholesterol esterHMDB
Cholesterol ester(22:2)HMDB
Cholesteryl 1-docosadienoateHMDB
Cholesteryl 1-(13Z,16Z-docosadienoate)HMDB
Cholesterol ester(22:2/0:0)HMDB
1-(13Z,16Z-Docosadienoyl)-cholesterolHMDB
Cholesterol 1-(13Z,16Z-docosadienoic acid)HMDB
CE(22:2(13Z,16Z))Lipid Annotator
Chemical FormulaC49H84O2
Average Molecular Mass705.190 g/mol
Monoisotopic Mass704.647 g/mol
CAS Registry NumberNot Available
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 (13Z,16Z)-docosa-13,16-dienoate
Traditional 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 (13Z,16Z)-docosa-13,16-dienoate
SMILESCCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C
InChI IdentifierInChI=1S/C49H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,30,39-40,42-46H,7-10,13,16-29,31-38H2,1-6H3/b12-11-,15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1
InChI KeyYSGVSTJGBYXXIM-OVUVNFMNSA-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 Solubility5.9e-06 g/LALOGPS
logP10.94ALOGPS
logP15.98ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity224.05 m³·mol⁻¹ChemAxon
Polarizability94.64 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ap0-1119003500-dddfae71c5d85b3f4eaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-3129011000-eb2a33730aaa6c90d037Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-4259002000-29a3548c8f442a7ddfceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0007000900-05d122b7af61bcc0517fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0019000200-d9492ef0ba29fc8ba42dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-2019000000-a085efb38ed32c1e946cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0001000900-984496f3daadcff668adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0006000900-e32fda687ad1b2b95da3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-9108313200-003d8ee9201f753f124dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0670-7029023400-aa16ccde9f1decb394feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aou-9011010000-a72913163d900d9c9b1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0693-9000000000-f92fc5bca7340d2a5172Spectrum
MSMass Spectrum (Electron Ionization)Not AvailableSpectrum
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 IDHMDB0006737
FooDB IDFDB024051
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 ID88774
PubChem Compound ID53477893
Kegg Compound IDC02530
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available