Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104190001
Common NameNeocembrene
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 CID5281384
KEGG IDC09140
InChIKeyVWSPQDDPRITBAM-KPGNMOGWSA-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/h8,11-12,
20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1
SMILES[C@H]1(C(C)=C)CC=C(C)CCC=C(C)CCC=C(C)CC1
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
 logP6.76Molar
Refractivity
91.89