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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01020024
Common Name16:2 Cholesterol ester
Systematic Namecholest-5-en-3b-yl (9Z,12Z-hexadecadienoate)
SynonymsCE(16:2)
Exact Mass
620.5532 (neutral)    Calculate m/z:
FormulaC43H72O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 16:2
PubChem CID24779604
SWISSLIPIDS IDSLM:000500264
InChIKeyOYOAMRKUJRRRSM-LLPGPSIBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C43H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h9-10,12-13,24,33-34,36-40H,7-8,11,14-23,25-32H2,1-6H3/b10-9-,13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
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SMILES
[C@]12(CC=C3C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCC)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings4Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
710.04Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.26Molar
Refractivity
193.56