Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01160009
Common NameMinabeolide-8
Systematic Name28-nor-3-oxo-11α-acetoxy-with-4-enolide
Synonyms-
Exact Mass
470.3032 (neutral)    Calculate m/z:
FormulaC29H42O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem CID52931505
InChIKeyINZKQBNBXNYQRQ-YVGPYMOQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H42O5/c1-16-6-11-24(34-27(16)32)17(2)22-9-10-23-21-8-7-19-14-20(31)1
2-13-28(19,4)26(21)25(33-18(3)30)15-29(22,23)5/h14,16-17,21-26H,6-13,15H2,1-5H3/
t16?,17-,21-,22+,23-,24?,25+,26+,28-,29+/m0/s1
SMILES[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H](OC(=O)C)C[C@]1(C)[C@@]([H])([C@@](C
)([H])C3CCC(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
481.85Topological Polar
Surface Area
71.74Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP6.23Molar
Refractivity
129.60