Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01160005
Common NameMinabeolide-4
Systematic Name28-nor-3-oxo-witha-1,4-dienolide
Synonyms-
Exact Mass
410.2821 (neutral)    Calculate m/z:
FormulaC27H38O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem CID52931501
InChIKeyOIROZVSBVQAEPT-NQWODNNOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H38O3/c1-16-5-10-24(30-25(16)29)17(2)21-8-9-22-20-7-6-18-15-19(28)11
-13-26(18,3)23(20)12-14-27(21,22)4/h11,13,15-17,20-24H,5-10,12,14H2,1-4H3/t16?,1
7-,20-,21+,22-,23-,24?,26-,27+/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])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 Atoms30Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
429.67Topological Polar
Surface Area
45.44Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP6.17Molar
Refractivity
118.06