Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103090002
Common NameParthenolide (W)
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 4Germacrane sesquiterpenoids [PR010309]
PubChem CID108068
KEGG IDC07609
InChIKeyKTEXNACQROZXEV-SLXBATTESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13
H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1
SMILES[C@@H]12O[C@]1(C)CCC=C(C)CC[C@H]1C(C(=O)O[C@H]21)=C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms18Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
249.43Topological Polar
Surface Area
40.90Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP3.62Molar
Refractivity
69.55