Showing metabocard for CE(DiMe(9,3)) (BMDB0064166)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:38:45 UTC
Update Date2020-04-22 15:57:29 UTC
BMDB IDBMDB0064166
Secondary Accession Numbers
  • BMDB64166
Metabolite Identification
Common NameCE(DiMe(9,3))
DescriptionCE(DiMe(9,3)) belongs to the family of cholesteryl esters, whose structure is characetized by a cholesterol esterified at the 3-position with a fatty acid. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). CE(DiMe(9,3)) may also accumulate in hereditary hypercholesterolemia, an inborn error of metabolism.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cholesteryl esterHMDB
Cholest-5-en-3β-yl(10,13-epoxy-11-methylhexadeca-10,12-dienoate)HMDB
Cholesteryl ester(dime(9,3))HMDB
10,13-Epoxy-11-methic acidhexadeca-10,12-dienoylHMDB
Cholesteryl 1-10,13-epoxy-11-methic acidhexadeca-10,12-dienoylHMDB
10,13-Epoxy-11-methatehexadeca-10,12-dienoylHMDB
Cholesteryl 1-10,13-epoxy-11-methatehexadeca-10,12-dienoylHMDB
CE(dime(9,3)/0:0)HMDB
DiMe(9,3) ceHMDB
Cholesterol ester(dime(9,3)/0:0)HMDB
DiMe(9,3) cholesterol esterHMDB
Cholesteryl ester(dime(9,3)/0:0)HMDB
DiMe(9,3) cholesteryl esterHMDB
1-10,13-Epoxy-11-methylhexadeca-10,12-dienoyl-cholesterolHMDB
Cholest-5-en-3b-yl(10,13-epoxy-11-methylhexadeca-10,12-dienoate)HMDB
Cholest-5-en-3β-yl(10,13-epoxy-11-methylhexadeca-10,12-dienoic acid)HMDB
Cholest-5-en-3b-yl(10,13-epoxy-11-methylhexadeca-10,12-dienoic acid)HMDB
Chemical FormulaC45H74O3
Average Molecular Weight663.0673
Monoisotopic Molecular Weight662.563796234
IUPAC Name2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate
Traditional Name2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate
CAS Registry NumberNot Available
SMILES
CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1
InChI Identifier
InChI=1S/C45H74O3/c1-9-17-41-33(5)34(6)42(48-41)20-14-12-10-11-13-15-21-43(46)47-36-26-28-44(7)35(30-36)22-23-37-39-25-24-38(32(4)19-16-18-31(2)3)45(39,8)29-27-40(37)44/h22,31-32,36-40H,9-21,23-30H2,1-8H3
InChI KeyCAMLOFZLMGEUMA-UHFFFAOYSA-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
  • Furanoid fatty acid
  • Fatty acyl
  • Furan
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.76ALOGPS
logP13.6ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity203.6 m³·mol⁻¹ChemAxon
Polarizability87.06 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0032-1339017000-466b62c7df580c25a2a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xr-1044019000-809bfc90880be069a48cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-2339002000-fc6c973da6629dcf7a16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a70-4209001000-27b6d742c235f226a12aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0014009000-337654e9fa6b999eb92eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0139003000-f070b9a73e495c5f6b0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-1119000000-a066959601d97fde7f22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02ti-1139017000-8d7e62d640d5096c979fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avs-9541002000-0ac6238a669137585a04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-3910000000-3d388e3dfea57805ff69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0020009000-c252685c813cd5b15e5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0212019000-cab8101551961db3c22eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05a9-7901115000-f09187e4ef51ff7bd07cView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061670
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034832
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770399
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available