Structure Database (LMSD)
Common Name
22:4 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl (7Z,10Z,13Z,16Z-docosatetraenoate)
Synonyms
- CE(22:4)
3D model of 22:4 Cholesterol ester
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
String Representations
InChiKey (Click to copy)
ITGTXSFLBABXQA-BMURBKCOSA-N
InChi (Click to copy)
InChI=1S/C49H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,17-18,20-21,30,39-40,42-46H,7-10,13,16,19,22-29,31-38H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
SMILES (Click to copy)
C(=C/C/C=C\C/C=C\C/C=C\CCCCC)/CCCCCC(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
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
4
Aromatic Rings
0
Rotatable Bonds
23
Van der Waals Molecular Volume
808.56
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
15.15
Molar Refractivity
221.08
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