Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102110001
Common Nameβ-Dolabrin
Systematic Name-
Synonyms-
Exact Mass
162.0681 (neutral)    Calculate m/z:
FormulaC10H10O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Cycloheptane monoterpenoids [PR010211]
PubChem CID188981
InChIKeyZXPADFNEYYDQFL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H10O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-6H,1H2,2H3,(H,11,12)
SMILESC1=C(O)C(=O)C=C(C(C)=C)C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings1Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
162.68Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.69Molar
Refractivity
49.19