Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104470001
Common NameAcutilol A
Systematic Name-
Synonyms-
Exact Mass
304.2402 (neutral)    Calculate m/z:
FormulaC20H32O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Pachydictyane and cneorubin diterpenoids [PR010447]
PubChem CID441999
InChIKeyYBQDGKYVLDZIDN-SGKAGNBOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(1
2)18/h7,13,16-19,21H,6,8-11H2,1-5H3/t13-,16+,17?,18-,19-/m1/s1
SMILES[C@]12([H])[C@H](O)[C@]([H])([C@H](C)CCC3OC3(C)C)CCC(C)=C1CC=C2C
StatusActive
ReferencesPhytochemistry, 1996, Volume 43, Issue 1, 71-73.
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
329.78Topological Polar
Surface Area
32.76Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.49Molar
Refractivity
92.18