Showing metabocard for CE(DiMe(11,5)) (BMDB0064164)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:38:43 UTC
Update Date2020-04-22 15:57:28 UTC
BMDB IDBMDB0064164
Secondary Accession Numbers
  • BMDB64164
Metabolite Identification
Common NameCE(DiMe(11,5))
DescriptionCE(DiMe(11,5)) 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(11,5)) may also accumulate in hereditary hypercholesterolemia, an inborn error of metabolism.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cholesteryl esterHMDB
Cholest-5-en-3β-yl(12,15-epoxy-13,14-dimethyleicosa-12,14-dienoate)HMDB
Cholesteryl ester(dime(11,5))HMDB
12,15-Epoxy-13,14-dimethic acideicosa-12,14-dienoylHMDB
Cholesteryl 1-12,15-epoxy-13,14-dimethic acideicosa-12,14-dienoylHMDB
12,15-Epoxy-13,14-dimethateeicosa-12,14-dienoylHMDB
Cholesteryl 1-12,15-epoxy-13,14-dimethateeicosa-12,14-dienoylHMDB
CE(dime(11,5)/0:0)HMDB
DiMe(11,5) ceHMDB
Cholesterol ester(dime(11,5)/0:0)HMDB
DiMe(11,5) cholesterol esterHMDB
Cholesteryl ester(dime(11,5)/0:0)HMDB
DiMe(11,5) cholesteryl esterHMDB
1-12,15-Epoxy-13,14-dimethyleicosa-12,14-dienoyl-cholesterolHMDB
Cholest-5-en-3b-yl(12,15-epoxy-13,14-dimethyleicosa-12,14-dienoate)HMDB
Cholest-5-en-3β-yl(12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid)HMDB
Cholest-5-en-3b-yl(12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid)HMDB
Chemical FormulaC49H82O3
Average Molecular Weight719.1736
Monoisotopic Molecular Weight718.62639649
IUPAC Name2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
Traditional Name2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
CAS Registry NumberNot Available
SMILES
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1
InChI Identifier
InChI=1S/C49H82O3/c1-9-10-17-23-45-37(5)38(6)46(52-45)24-18-15-13-11-12-14-16-19-25-47(50)51-40-30-32-48(7)39(34-40)26-27-41-43-29-28-42(36(4)22-20-21-35(2)3)49(43,8)33-31-44(41)48/h26,35-36,40-44H,9-25,27-34H2,1-8H3
InChI KeyGDFSBTHRBKRFTF-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
logP10.25ALOGPS
logP15.38ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity222 m³·mol⁻¹ChemAxon
Polarizability94.91 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1009003600-62a5ecdd6c374cc1c7f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0670-2209001000-1cdba0a07695ac83e786View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-5119001000-3e3a59a6fbc7ddc0e00fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0006000900-a2204d97a471def756d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0109000100-15c64c6d7d329fc48518View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-1109000000-e717fa120c691257175aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1129001500-17584e61be15d46c427aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0693-9124002200-b049e2317fbdb3fc88d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-6920101000-dfd4ba26959b840378dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0002000900-5033e42442c260e2fb25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0005002900-e3e7151640421bc92632View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-1921004100-071b415f9b935c4a69f8View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061668
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034830
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770397
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available