Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103840001
Common NameIshwarol
Systematic Name-
Synonyms-
Exact Mass
220.1827 (neutral)    Calculate m/z:
FormulaC15H24O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Ishwarane sesquiterpenoids [PR010384]
PubChem CID42608203
InChIKeyVMCKVEZJNIGBQQ-DTZPQEEQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H24O/c1-9-4-5-12(16)15-7-11-10(6-14(9,15)3)13(11,2)8-15/h9-12,16H,4-
8H2,1-3H3/t9-,10?,11?,12?,13?,14+,15?/m1/s1
SMILES-
StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2006, 23, 943-972.
Calculated physicochemical properties (?):
 Heavy Atoms16Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
223.61Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP3.51Molar
Refractivity
64.39