Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01020045
Common Name20:0 Campesterol ester
Systematic Namecampest-5-en-3β-yl eicosanoate
Synonyms-
Exact Mass
694.6628 (neutral)    Calculate m/z:
FormulaC48H86O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID70699303
InChIKeyXJTGNNSGXLFCNW-WQFSEJNKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C48H86O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46(49)50-41-32-34-47(6)40(36-41)28-29-42-44-31-30-43(48(44,7)35-33-45(42)47)39(5)27-26-38(4)37(2)3/h28,37-39,41-45H,8-27,29-36H2,1-7H3/t38-,39-,41+,42+,43-,44+,45+,47+,48-/m1/s1
Click to highlight InChI
SMILES
C1[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)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
Click to highlight SMILES
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 Atoms50Rings4Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
801.82Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP15.51Molar
Refractivity
216.76