Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104020001
Common NameHelicallenal
Systematic Name-
Synonyms-
Exact Mass
286.2297 (neutral)    Calculate m/z:
FormulaC20H30O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Prenylbisabolane and cyclophytane diterpenoids [PR010402]
PubChem CID42608207
InChIKeySOXVEHBWUOFNNT-NFZAWOQKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O/c1-16(7-5-9-18(3)15-21)8-6-10-19(4)20-13-11-17(2)12-14-20/h8-11
,15,20H,5-7,12-14H2,1-4H3/b16-8+,18-9+,19-10+
SMILESC1CC(/C(/C)=C/C/C=C(\C)/CC/C=C(\C)/C=O)CCC=1C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
337.79Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP5.94Molar
Refractivity
92.28