Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050596
Common NameLycocasuarinen acid C
Systematic Name6S-hydroxy-2E,4E,8E-dodecatrienoic acid
Synonyms-
Exact Mass
210.1256 (neutral)    Calculate m/z:
FormulaC12H18O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
AbbrevFA 12:3;O
PubChem CID-
InChIKeyUFNNEBAWEFZJIU-QXYZXYKKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C12H18O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h4-7,9-11,13H,2-3,8H2,1H3,(H,14,15)/b5-4+,9-6+,10-7+/t11-/m0/s1
Click to highlight InChI
SMILES
C(/C=C/C=C/[C@@H](O)C/C=C/CCC)(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15RingsAromatic RingsRotatable Bonds7
 van der Waals
Molecular Volume
231.97Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP2.58Molar
Refractivity
61.10