Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA08020085
Common NameCapsaicin
Systematic Name8-Methyl-N-vanillyl-6E-nonenamide
Synonyms-
Exact Mass
305.1991 (neutral)    Calculate m/z:
FormulaC18H27NO3
CategoryFatty Acyls [FA]
Main ClassFatty amides [FA08]
Sub ClassN-acyl amines [FA0802]
PubChem CID1548943
HMDB IDHMDB0002227
CAYMAN ID92350
InChIKeyYKPUWZUDDOIDPM-SOFGYWHQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/
h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
SMILESC1=CC(CNC(=O)CCCC/C=C/C(C)C)=CC(OC)=C1O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings1Rotatable Bonds9
 van der Waals
Molecular Volume
320.87Topological Polar
Surface Area
58.56Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP3.79Molar
Refractivity
88.95