Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01160000
Common NameWithanolide skeleton
Systematic Name-
Synonyms-
Exact Mass-
Formula-
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem CID-
InChIKeyJAVFSUSPBIUPLW-JWVOHBIJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H46O2/c1-17-16-25(30-26(29)18(17)2)19(3)22-11-12-23-21-10-9-20-8-6-7
-14-27(20,4)24(21)13-15-28(22,23)5/h17-25H,6-16H2,1-5H3/t17?,18?,19-,20?,21-,22+
,23-,24-,25?,27-,28+/m0/s1
SMILES[C@]12(CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])C3CC(C)C(C)C
(=O)O3)CC[C@@]21[H])[H]
StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
446.10Topological Polar
Surface Area
28.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP7.55Molar
Refractivity
122.34