Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01160003
Common NameMinabeolide-2
Systematic Name3-oxo-18-acetoxywitha-1,4,24-trienolide
Synonyms-
Exact Mass
466.2719 (neutral)    Calculate m/z:
FormulaC29H38O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem CID52931500
InChIKeyBBBNKLKUMVVLJN-XREBIDTMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H38O5/c1-16-14-26(33-27(32)17(16)2)18(3)23-8-9-25-22-7-6-20-15-21(31
)10-12-28(20,5)24(22)11-13-29(23,25)34-19(4)30/h10,12,15,18,22-26H,6-9,11,13-14H
2,1-5H3/t18-,22+,23+,24-,25-,26?,28-,29-/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])
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 Atoms34Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
476.57Topological Polar
Surface Area
71.74Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP6.07Molar
Refractivity
129.56