Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104190002
Common NameCembrene (W)
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 4Cembrane diterpenoids [PR010419]
PubChem CID6430770
KEGG IDC11893
InChIKeyDMHADBQKVWXPPM-HPKGDXISSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,
14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+
SMILESC1(CCC(C)=CCCC(C)=CCC=C(C)C=C1)C(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings1Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
331.64Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP6.62Molar
Refractivity
91.82