Structure Database (LMSD)

H H H H O O H
Common Name
12:0 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl dodecanoate
Synonyms
  • CE(12:0)
LM ID
LMST01020001
Formula
C39H68O2
Exact Mass
Calculate m/z
568.52193
Sum Composition
CE 12:0
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)
RMLFYKFCGMSLTB-ZBDFTZOCSA-N
InChi (Click to copy)
InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCCCCCC)CC2=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)C1

References

Other Databases

HMDB ID
HMDB0002262
CHEBI ID
183816
PubChem CID
102182
SwissLipids ID
SLM:000500257

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 646.12
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.15
Molar Refractivity 175.28

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Created at
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Updated at
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