Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103490002
Common Name8β-Hydroxy-3-longipinen-5-one
Systematic Name-
Synonyms-
Exact Mass
234.1620 (neutral)    Calculate m/z:
FormulaC15H22O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Longipinane sesquiterpenoids [PR010349]
PubChem CID42608168
InChIKeyOHOHYEGETNXOJK-CEJAEVFISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22O2/c1-8-7-9(16)12-13-11(8)15(12,4)10(17)5-6-14(13,2)3/h7,10-13,17
H,5-6H2,1-4H3/t10-,11?,12?,13?,15+/m0/s1
SMILESC12C(=O)C=C(C)C3[C@@]1(C)[C@@H](O)CCC(C)(C)C23
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
235.68Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.85Molar
Refractivity
66.87