Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103190001
Common Nameα-Santonin (W)
Systematic Name-
Synonyms-
Exact Mass
246.1256 (neutral)    Calculate m/z:
FormulaC15H18O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Eudesmane sesquiterpenoids [PR010319]
PubChem CID221071
KEGG IDC02206
CHEBI ID16363
InChIKeyXJHDMGJURBVLLE-BOCCBSBMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,1
0,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
SMILES[C@H]12OC([C@@H](C)[C@@H]1CC[C@@]1(C)C=CC(=O)C(C)=C21)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms18Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
246.79Topological Polar
Surface Area
45.44Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP2.71Molar
Refractivity
67.23