Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103190002
Common Name1,2-Dihydrosantonin
Systematic Name-
Synonyms-
Exact Mass
248.1412 (neutral)    Calculate m/z:
FormulaC15H20O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Eudesmane sesquiterpenoids [PR010319]
PubChem CID439802
KEGG IDC02771
InChIKeyKTZIVFXVIOPPCI-UZDABKLJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H20O3/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
0,12-13,16H,4,6H2,1-3H3/t8-,10-,12?,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 Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms18Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
249.43Topological Polar
Surface Area
48.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.27Molar
Refractivity
68.35