Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01050020
Common Name-
Systematic Name24S,28R-methylene-stigmast-5-en-3β-ol
Synonyms-
Exact Mass
426.3862 (neutral)    Calculate m/z:
FormulaC30H50O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassC24-propyl sterols and derivatives [ST0105]
PubChem CID14213689
InChIKeySBYOCAVAULFQMS-NNTQYPLXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H50O/c1-19(2)30(18-21(30)4)16-11-20(3)25-9-10-26-24-8-7-22-17-23(31)
12-14-28(22,5)27(24)13-15-29(25,26)6/h7,19-21,23-27,31H,8-18H2,1-6H3/t20-,21-,23
+,24+,25-,26+,27+,28+,29-,30+/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@]5(C[C@H]5C)C(C)C)CC[
C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
471.91Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.31Molar
Refractivity
131.16