Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103180001
Common NameTrichodiene
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 4Trichothecane sesquiterpenoids [PR010318]
PubChem CID114857
KEGG IDC01860
CHEBI ID15861
InChIKeyYFLSTROSSKYYNK-CABCVRRESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-
4H3/t14-,15+/m1/s1
SMILES[C@]1(C)(CCCC1=C)[C@]1(C)CC=C(C)CC1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings2Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
238.06Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP4.87Molar
Refractivity
66.81