Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01040157
Common NameFucostanol
Systematic Name5α-24E-ethylidene-cholestan-3β-ol
Synonyms7-dehydrostigmasterol
Exact Mass
414.3862 (neutral)    Calculate m/z:
FormulaC29H50O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
PubChem CID52931383
InChIKeyCQSRUKJFZKVYCY-OYLIUYJJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-20,22-27,30H,8-18H2,1-6H3/b21-7+/t20-,22+,23+,24?,25-,26+,27+,28+,29-/m1/s1
Click to highlight InChI
SMILES
C12CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC/C(=C\C)/C(C)C)CC[C@@]21[H]
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
ReferencesH. Danielsson and J. Sjovall.
Sterols and bile acids.
Elsevier Science Publishers, Amsterdam 1985 pp. 447.
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
466.97Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.31Molar
Refractivity
128.73