Showing metabocard for CE(DiMe(13,5)) (BMDB0064165)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:38:44 UTC
Update Date2020-04-22 15:57:29 UTC
BMDB IDBMDB0064165
Secondary Accession Numbers
  • BMDB64165
Metabolite Identification
Common NameCE(DiMe(13,5))
DescriptionCE(DiMe(13,5)) 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(13,5)) may also accumulate in hereditary hypercholesterolemia, an inborn error of metabolism.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cholesteryl esterHMDB
Cholest-5-en-3β-yl(14,17-epoxy-15-methyldocosa-14,16-dienoate)HMDB
Cholesteryl ester(dime(13,5))HMDB
14,17-Epoxy-15-methic aciddocosa-14,16-dienoylHMDB
Cholesteryl 1-14,17-epoxy-15-methic aciddocosa-14,16-dienoylHMDB
14,17-Epoxy-15-methatedocosa-14,16-dienoylHMDB
Cholesteryl 1-14,17-epoxy-15-methatedocosa-14,16-dienoylHMDB
CE(dime(13,5)/0:0)HMDB
DiMe(13,5) ceHMDB
Cholesterol ester(dime(13,5)/0:0)HMDB
DiMe(13,5) cholesterol esterHMDB
Cholesteryl ester(dime(13,5)/0:0)HMDB
DiMe(13,5) cholesteryl esterHMDB
1-14,17-Epoxy-15-methyldocosa-14,16-dienoyl-cholesterolHMDB
Cholest-5-en-3b-yl(14,17-epoxy-15-methyldocosa-14,16-dienoate)HMDB
Cholest-5-en-3β-yl(14,17-epoxy-15-methyldocosa-14,16-dienoic acid)HMDB
Cholest-5-en-3b-yl(14,17-epoxy-15-methyldocosa-14,16-dienoic acid)HMDB
Chemical FormulaC51H86O3
Average Molecular Weight747.2267
Monoisotopic Molecular Weight746.657696618
IUPAC Name2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Traditional Name2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
CAS Registry NumberNot Available
SMILES
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1
InChI Identifier
InChI=1S/C51H86O3/c1-9-10-19-25-47-39(5)40(6)48(54-47)26-20-17-15-13-11-12-14-16-18-21-27-49(52)53-42-32-34-50(7)41(36-42)28-29-43-45-31-30-44(38(4)24-22-23-37(2)3)51(45,8)35-33-46(43)50/h28,37-38,42-46H,9-27,29-36H2,1-8H3
InChI KeyADQOGFYBAPVIFH-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
logP10.41ALOGPS
logP16.27ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity231.2 m³·mol⁻¹ChemAxon
Polarizability99.18 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, Positivesplash10-00kb-1009001600-3843e8ae693c8e7fc824View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0670-2209001000-3b0b616b42d5cc5e19c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar9-4109001000-b642be9ad39b8f4e0c4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0006000900-5aa8b698575be44a3632View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0109000200-3a3042c3eebf616a4eccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-0109000000-6a158b20d7ee5d14683dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-1029011500-038e9fe6ffd709d41403View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9016002300-dd035d5487529a960e22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7930111100-bc4baefcc05e45eed262View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0002000900-c9bec87226cd6906b60eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0004002900-9fafda5b94d4b77ed174View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05g0-2902102300-591e688aa014eb3018deView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061669
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034831
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770398
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available