Structure database (LMSD)

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LM IDLMST01020042
Common Name22:3 Cholesterol ester
Systematic Namecholest-5-en-3β-yl (10Z,13Z,16Z-docosatrienoate)
SynonymsCE(22:3)
Exact Mass
702.6315 (neutral)    Calculate m/z:
FormulaC49H82O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 22:3
PubChem CID70699301
SWISSLIPIDS IDSLM:000500291
InChIKeyVNLCVOLSOFVAHD-HZLVUUQWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C49H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,17-18,30,39-40,42-46H,7-10,13,16,19-29,31-38H2,1-6H3/b12-11-,15-14-,18-17-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
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SMILES
[C@]12(CC=C3C[C@@H](OC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]
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StatusActive
ReferencesQuantification of sterol lipids in plants by quadrupole time-of-flight mass spectrometry
Vera Wewer, Isabel Dombrink, Katharina vom Dorp and Peter Dormann
J.Lipid Res., 52, 1039-1054 (2011)
Calculated physicochemical properties (?):
 Heavy Atoms51Rings4Aromatic Rings0Rotatable Bonds24
 van der Waals
Molecular Volume
811.20Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP15.38Molar
Refractivity
221.17