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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01020047
Common Name16:0 Sitosterol ester
Systematic NameStigmast-5-en-3β-yl hexadecanoate
Synonyms-
Exact Mass
652.6158 (neutral)    Calculate m/z:
FormulaC45H80O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID9852570
InChIKeyIWTJDVBNIUPPPB-FPNUYMRSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
Click to highlight InChI
SMILES
C1[C@H](OC(=O)CCCCCCCCCCCCCCC)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@H](CC)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 Atoms47Rings4Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
749.92Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP14.34Molar
Refractivity
202.91