Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103490003
Common Name(+)-Vulgraon B
Systematic Name(+)-3-longipinen-5-one
Synonyms-
Exact Mass
216.1878 (neutral)    Calculate m/z:
FormulaC16H24
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Longipinane sesquiterpenoids [PR010349]
PubChem CID42608169
InChIKeyXHHIKHVPBSQUIJ-RWJFHBPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H24/c1-10-9-11(2)13-14-12(10)16(13,5)8-6-7-15(14,3)4/h9,12-14H,1,6-8
H2,2-5H3/t12?,13?,14?,16-/m1/s1
SMILESC12C(=C)C=C(C)C3[C@]1(C)CCCC(C)(C)C23
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
235.40Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP4.58Molar
Refractivity
69.11