Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103770001
Common Nameβ-Panasinsane
Systematic Name-
Synonyms-
Exact Mass
204.1878 (neutral)    Calculate m/z:
FormulaC15H24
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Panasinsane sesquiterpenoids [PR010377]
PubChem CID42608194
InChIKeyLTMKWDWWHXRNMO-UCWKZMIHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h12H,1,5-10H2,2-4H
3/t12?,14-,15+/m1/s1
SMILESC1C(=C)[C@@]23C[C@@](C)(C)C2CC[C@@]3(C)CC1
StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2002, 19, 650-672.
Calculated physicochemical properties (?):
 Heavy Atoms15Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
228.34Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP4.56Molar
Refractivity
64.65