Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070121
Common NameSpheroidenone
Systematic Name-
Synonyms-
Exact Mass
582.4437 (neutral)    Calculate m/z:
FormulaC41H58O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA1039
PubChem CID5366412
KEGG IDC15903
CHEBI ID62480
InChIKeyZQFURSYWJPLAJR-FZFXUSNISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
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SMILES
C(/C(=O)C(C)(C)OC)=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(\CC/C=C(/CC/C=C(\C)/C)\C)/C)\C)\C)\C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
701.12Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP12.25Molar
Refractivity
192.75