Structure Database (LMSD)

Common Name
20:0 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl eicosanoate
Synonyms
  • CE(20:0)
LM ID
LMST01020010
Status
Active
Exact Mass
Calculate m/z
680.64713
Formula
Abbrev



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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
SUOVMGLZSOAHJY-JREUTYQLSA-N
InChi (Click to copy)
InChI=1S/C47H84O2/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/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
SMILES (Click to copy)
C(CCCCCCCCCCC)CCCCCCCC(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
Pubmed ID: 20671299

Other Databases

HMDB ID
PubChem CID
SwissLipids ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 4
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 784.52
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.27
Molar Refractivity 212.22

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Created at
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Updated at
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