Structure Database (LMSD)

O H H H H H O
Common Name
20:5 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate)
Synonyms
  • CE(20:5)
LM ID
LMST01020015
Formula
C47H74O2
Exact Mass
Calculate m/z
670.56888
Sum Composition
CE 20:5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XZFUGMCJZFRBKF-BDJFIEMMSA-N
InChi (Click to copy)
InChI=1S/C47H74O2/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/h8-9,11-12,14-15,17-18,20-21,28,37-38,40-44H,7,10,13,16,19,22-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
SMILES (Click to copy)
C(/C/C=C\C/C=C\C/C=C\CC)=C/C/C=C\CCCC(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

Other Databases

HMDB ID
HMDB06731
CHEBI ID
84969
PubChem CID
10372299
SwissLipids ID
SLM:000500278
Cayman ID
22719

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 4
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 771.32
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.15
Molar Refractivity 211.75

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Created at
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Updated at
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