Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01160008
Common NameMinabeolide-7
Systematic Name28-nor-3-oxo-18-acetoxy-with-4-enolide
Synonyms-
Exact Mass
456.2876 (neutral)    Calculate m/z:
FormulaC28H40O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem Compound ID (CID)52931504
InChIKeyDIXPXGJACWFTMI-MTUKHZJQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H40O5/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/h15-17,21-25H,5-14H2,1-4H3/t16?,17-,
21+,22+,23-,24-,25?,27-,28-/m0/s1
SMILESC[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(OC(C)=O)[C@@H](CC[C@@H]21)[C@@H](C)C1C
CC(C)C(=O)O1
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
464.55Topological Polar
Surface Area
71.74Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP5.98Molar
Refractivity
125.06    
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