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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01020046
Common Name22:0 Campesterol ester
Systematic Namecampest-5-en-3β-yl docosanoate
Synonyms-
Exact Mass
722.6941 (neutral)    Calculate m/z:
FormulaC50H90O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID69166979
InChIKeyOJYUCYCNEXFNCN-ZQARGQIFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C50H90O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h30,39-41,43-47H,8-29,31-38H2,1-7H3/t40-,41-,43+,44+,45-,46+,47+,49+,50-/m1/s1
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SMILES
C1[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1
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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 Atoms52Rings4Aromatic Rings0Rotatable Bonds27
 van der Waals
Molecular Volume
836.42Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP16.29Molar
Refractivity
226.00