Showing metabocard for CE(DiMe(9,5)) (BMDB0064167)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:38:46 UTC
Update Date2020-04-22 15:57:29 UTC
BMDB IDBMDB0064167
Secondary Accession Numbers
  • BMDB64167
Metabolite Identification
Common NameCE(DiMe(9,5))
DescriptionCE(DiMe(9,5)) 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(9,5)) 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-11,12-dimethyloctadeca-10,12-dienoate)HMDB
Cholesteryl ester(dime(9,5))HMDB
10,13-Epoxy-11,12-dimethic acidoctadeca-10,12-dienoylHMDB
Cholesteryl 1-10,13-epoxy-11,12-dimethic acidoctadeca-10,12-dienoylHMDB
10,13-Epoxy-11,12-dimethateoctadeca-10,12-dienoylHMDB
Cholesteryl 1-10,13-epoxy-11,12-dimethateoctadeca-10,12-dienoylHMDB
CE(dime(9,5)/0:0)HMDB
DiMe(9,5) ceHMDB
Cholesterol ester(dime(9,5)/0:0)HMDB
DiMe(9,5) cholesterol esterHMDB
Cholesteryl ester(dime(9,5)/0:0)HMDB
DiMe(9,5) cholesteryl esterHMDB
1-10,13-Epoxy-11,12-dimethyloctadeca-10,12-dienoyl-cholesterolHMDB
Cholest-5-en-3b-yl(10,13-epoxy-11,12-dimethyloctadeca-10,12-dienoate)HMDB
Cholest-5-en-3β-yl(10,13-epoxy-11,12-dimethyloctadeca-10,12-dienoic acid)HMDB
Cholest-5-en-3b-yl(10,13-epoxy-11,12-dimethyloctadeca-10,12-dienoic acid)HMDB
Chemical FormulaC47H78O3
Average Molecular Weight691.1204
Monoisotopic Molecular Weight690.595096362
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-pentylfuran-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-pentylfuran-2-yl)nonanoate
CAS Registry NumberNot Available
SMILES
CCCCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1
InChI Identifier
InChI=1S/C47H78O3/c1-9-10-15-21-43-35(5)36(6)44(50-43)22-16-13-11-12-14-17-23-45(48)49-38-28-30-46(7)37(32-38)24-25-39-41-27-26-40(34(4)20-18-19-33(2)3)47(41,8)31-29-42(39)46/h24,33-34,38-42H,9-23,25-32H2,1-8H3
InChI KeyCFSYOBDRXRLAKM-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
logP10ALOGPS
logP14.49ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity212.8 m³·mol⁻¹ChemAxon
Polarizability90.65 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, Positivesplash10-004i-1128009000-4b94aff580ff8dcc3434View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kf-1017009000-9f825c6babd95eacaf01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-3219002000-1f9f6b9ac51cdcd688f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-5119002000-c4ec4df5de71c914811aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0006009000-d3a85d588ef214ef647cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0109002000-7cc910b2dcf1ff837b99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-1109000000-66c8c1ce47ebf25b76c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014u-1139007000-69a987b8a41c695fe44bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abd-9351003000-91ee246ebc8edef7e685View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-4910000000-a86f456750fdb5cbd1d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0002009000-5ba1a9b9e34fc9186ef3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0004009000-a184c3b3a12343787af7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2901105000-6f48bead958de6d123faView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061671
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034833
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770400
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available