Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01160002
Common NameMinabeolide-1
Systematic Name3-oxo-witha-1,4,24-trienolide
Synonyms-
Exact Mass
422.2821 (neutral)    Calculate m/z:
FormulaC28H38O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem CID21628406
InChIKeyXNASBJNLSIWJAM-NRXNXPQTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H38O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29
)10-12-27(19,4)24(21)11-13-28(22,23)5/h10,12,15,18,21-25H,6-9,11,13-14H2,1-5H3/t
18-,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(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 Atoms31Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
444.33Topological Polar
Surface Area
45.44Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP6.48Molar
Refractivity
122.65