Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103100002
Common NameKissoones A
Systematic Name-
Synonyms-
Exact Mass
218.1671 (neutral)    Calculate m/z:
FormulaC15H22O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Lepidozanes and bicyclogermacrane sesquiterpenoids [PR010310]
PubChem CID42608139
InChIKeyWCZCSOXIWRFHNZ-UPQREJAMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22O/c1-11-5-4-6-12(16)8-10-14-13(9-7-11)15(14,2)3/h5,8,10,13-14H,4,
6-7,9H2,1-3H3/b10-8-,11-5-/t13-,14+/m1/s1
SMILESC1CCC(=O)C=C[C@@H]2C(C)(C)[C@@H]2CCC=1C
StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2007, 24, 1350-1381.
Calculated physicochemical properties (?):
 Heavy Atoms16Rings2Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
244.21Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP3.90Molar
Refractivity
67.13