Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104060002
Common NameLanugone A
Systematic Name-
Synonyms-
Exact Mass
314.1882 (neutral)    Calculate m/z:
FormulaC20H26O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Cycloaibetiane and Abeoabietaine diterpenoids [PR010406]
PubChem CID42608210
InChIKeyCASURZYJSMDOEQ-CBTMWXCYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H26O3/c1-5-7-13-16(21)12-8-9-14-19(2,3)10-6-11-20(14,4)15(12)18(23)1
7(13)22/h5,8-9,13-14,17,22H,1,6-7,10-11H2,2-4H3/t13?,14?,17?,20-/m0/s1
SMILESC1C[C@]2(C)C3C(=O)C(O)C(CC=C)C(=O)C=3C=CC2C(C)(C)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
330.65Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.68Molar
Refractivity
90.23