Structure Database (LMSD)

Common Name
Coniferonic acid
Systematic Name
5Z,9Z,12Z,15Z-octadecatetraenoic acid
Synonyms
  • C18:4n-3,6,9,13
  • 18:4(5Z,9Z,12Z,15Z)
LM ID
LMFA01030355
Status
Active
Exact Mass
Calculate m/z
276.20893
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DNOBNGNBPVOMLW-XRPCLMINSA-N
InChi (Click to copy)
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,13-14H,2,5,8,11-12,15-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,14-13-
SMILES (Click to copy)
C(CCC/C=C\CC/C=C\C/C=C\C/C=C\CC)(=O)O

References

Other Databases

CHEBI ID
PubChem CID
PlantFA ID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 324.34
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.44
Molar Refractivity 86.81

Admin

Created at
-
Updated at
-