Structure Database (LMSD)

Common Name
22:1 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl (13Z-docosenoate)
Synonyms
  • CE(22:1)
LM ID
LMST01020025
Formula
C49H86O2
Exact Mass
Calculate m/z
706.66278
Sum Composition
CE 22:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

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
Pubmed ID: 20671299

String Representations

InChiKey (Click to copy)
SQHUGNAFKZZXOT-QXAJUEOOSA-N
InChi (Click to copy)
InChI=1S/C49H86O2/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/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
SMILES (Click to copy)
C(CCCCCCCC/C=C\CCCCCCCC)CCC(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

HMDB ID
HMDB0062456
CHEBI ID
169898
PubChem CID
16219158
SwissLipids ID
SLM:000500293
Cayman ID
26468

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 4
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 816.48
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.82
Molar Refractivity 221.36

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Created at
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Updated at
22nd Dec 2024