Showing metabocard for CE(MonoMe(11,3)) (BMDB0064168)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:38:47 UTC
Update Date2020-04-22 15:57:30 UTC
BMDB IDBMDB0064168
Secondary Accession Numbers
  • BMDB64168
Metabolite Identification
Common NameCE(MonoMe(11,3))
DescriptionCE(MonoMe(11,3)) 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(MonoMe(11,3)) 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-methyleicosa-12,14-dienoate)HMDB
Cholesteryl ester(monome(11,3))HMDB
12,15-Epoxy-13-methic acideicosa-12,14-dienoylHMDB
Cholesteryl 1-12,15-epoxy-13-methic acideicosa-12,14-dienoylHMDB
12,15-Epoxy-13-methateeicosa-12,14-dienoylHMDB
Cholesteryl 1-12,15-epoxy-13-methateeicosa-12,14-dienoylHMDB
CE(monome(11,3)/0:0)HMDB
MonoMe(11,3) ceHMDB
Cholesterol ester(monome(11,3)/0:0)HMDB
MonoMe(11,3) cholesterol esterHMDB
Cholesteryl ester(monome(11,3)/0:0)HMDB
MonoMe(11,3) cholesteryl esterHMDB
1-12,15-Epoxy-13-methyleicosa-12,14-dienoyl-cholesterolHMDB
Cholest-5-en-3b-yl(12,15-epoxy-13-methyleicosa-12,14-dienoate)HMDB
Cholest-5-en-3β-yl(12,15-epoxy-13-methyleicosa-12,14-dienoic acid)HMDB
Cholest-5-en-3b-yl(12,15-epoxy-13-methyleicosa-12,14-dienoic acid)HMDB
Chemical FormulaC46H76O3
Average Molecular Weight677.0938
Monoisotopic Molecular Weight676.579446298
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-methyl-5-propylfuran-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-methyl-5-propylfuran-2-yl)undecanoate
CAS Registry NumberNot Available
SMILES
[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=C1C
InChI Identifier
InChI=1S/C46H76O3/c1-8-18-37-31-35(5)43(48-37)21-15-13-11-9-10-12-14-16-22-44(47)49-38-27-29-45(6)36(32-38)23-24-39-41-26-25-40(34(4)20-17-19-33(2)3)46(41,7)30-28-42(39)45/h23,31,33-34,38-42H,8-22,24-30,32H2,1-7H3
InChI KeyILXZNABMTSTDJE-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
logP10.09ALOGPS
logP13.97ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity207.76 m³·mol⁻¹ChemAxon
Polarizability89.28 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, Positivesplash10-03dm-1239017000-b4c880313a9583ebb341View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0044009000-c48982a96fcb13a216d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00y0-2449002000-4bdca5e3a19d855db7c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adi-3319002000-72f8ec28bf48786f9947View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0015009000-a3e841a12e9447ffa8d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0129003000-2013d45ce654ef723e34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-1119000000-5a5971afc45487334f46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0003009000-daab6bef026c5a0a7e5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0002019000-d02eba344e418cd5124fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0592-9711017000-d455034449107cd9e2e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0699-1449027000-b5b271de4d22cd3149e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9551013000-cdd92a7d8d049b2ded46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0603-6920001000-b8b6604e483d6343949eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061672
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034834
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770401
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available