Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103120002
Common NameIsocaryophyllene
Systematic Name-
Synonyms-
Exact Mass
204.1878 (neutral)    Calculate m/z:
FormulaC15H24
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Caryophyllane sesquiterpenoids [PR010312]
PubChem CID5281522
KEGG IDC09691
HMDB IDHMDB0061779
InChIKeyNPNUFJAVOOONJE-FLFDDASRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,
1,3-4H3/b11-6-/t13-,14-/m1/s1
SMILESC1([C@]2([C@](C1)(C(=C)CCC=C(C)CC2)[H])[H])(C)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings2Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
238.06Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP4.73Molar
Refractivity
66.74