Structure Database (LMSD)
Common Name
20:3 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl (8Z,11Z,14Z-eicosatrienoate)
Synonyms
- CE(20:3)
3D model of 20:3 Cholesterol ester
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
MLPRJPSMAFZPLA-BBFGHUFCSA-N
InChi (Click to copy)
InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,28,37-38,40-44H,7-10,13,16,19-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
SMILES (Click to copy)
C(/C/C=C\C/C=C\CCCCC)=C/CCCCCCC(O[C@@H]1CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)=O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
J Lipid Res, 2010
Pubmed ID:
20671299
DOI:
10.1194/jlr.M009449
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
4
Aromatic Rings
0
Rotatable Bonds
22
Van der Waals Molecular Volume
776.60
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
14.60
Molar Refractivity
211.94
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Updated at
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