Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104200001
Common Name7,8-Epoxybasm-4-en-6-one
Systematic Name-
Synonyms-
Exact Mass
302.2246 (neutral)    Calculate m/z:
FormulaC20H30O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Rearranged cembrane diterpenoids [PR010420]
PubChem CID42608228
InChIKeyXSTDCUOYLNXBIN-PSBVTDFSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O2/c1-12(2)14-6-8-18(4)15(14)10-13(3)11-17(21)20-16(18)7-9-19(20,
5)22-20/h11-12,14-16H,6-10H2,1-5H3/b13-11-/t14-,15-,16?,18+,19-,20-/m0/s1
SMILESC1(=O)C=C(C)C[C@@]2([H])[C@H](C(C)C)CC[C@@]2(C)C2CC[C@@]3(O[C@]123)C
StatusActive
ReferencesChemistry of Natural Compounds, Volume 23, Number 3, May, 1987
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
317.42Topological Polar
Surface Area
29.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP5.10Molar
Refractivity
88.51