Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103410002
Common NameChamazulene (W)
Systematic Name-
Synonyms-
Exact Mass
184.1252 (neutral)    Calculate m/z:
FormulaC14H16
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Guaiane sesquiterpenoids [PR010341]
PubChem CID10719
KEGG IDC09633
HMDB IDHMDB0036470
InChIKeyGXGJIOMUZAGVEH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
SMILESC12=C(C)C=CC1=C(C)C=CC(CC)=C2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings2Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume
191.04Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP4.02Molar
Refractivity
62.80