Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104290001
Common NameCasbene
Systematic Name-
Synonyms-
Exact Mass
272.2504 (neutral)    Calculate m/z:
FormulaC20H32
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Casbane diterpenoids [PR010429]
PubChem CID5280437
KEGG IDC01414
CHEBI ID17695
InChIKeyZJMVJDFTNPZVMB-QOCMWZQCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,
14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+
SMILESC12CCC(C)=CCCC(C)=CCCC(C)=CC1C2(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings2Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
321.92Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP6.45Molar
Refractivity
89.73