Structure Database (LMSD)

Common Name
12:0 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl dodecanoate
Synonyms
  • CE(12:0)
LM ID
LMST01020001
Status
Active
Exact Mass
Calculate m/z
568.52193
Formula
Abbrev



Download as...
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)
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
CHEBI ID
PubChem CID
SwissLipids ID

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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