Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01160006
Common NameMinabeolide-5
Systematic Name28-nor-3-oxo-18-acetoxy-witha-1,4-dienolide
Synonyms-
Exact Mass
454.2719 (neutral)    Calculate m/z:
FormulaC28H38O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem CID52931502
InChIKeyNTMZMQPTVKQLGK-MTUKHZJQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H38O5/c1-16-5-10-25(32-26(16)31)17(2)22-8-9-24-21-7-6-19-15-20(30)11
-13-27(19,4)23(21)12-14-28(22,24)33-18(3)29/h11,13,15-17,21-25H,5-10,12,14H2,1-4
H3/t16?,17-,21+,22+,23-,24-,25?,27-,28-/m0/s1
SMILES[C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(OC(=O)C)[C@@]([H])([C@@](C)([H])
C3CCC(C)C(=O)O3)CC[C@@]21[H])[H]
MS Spectra-     
StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
461.91Topological Polar
Surface Area
71.74Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP5.76Molar
Refractivity
124.96