Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03130005
Common Nameδ13-9-IsoF
Systematic Name(Z)-8-hydroxy-8-(4-hydroxy-5-((E)-3-hydroxyoct-1-en-1-yl)tetrahydrofuran-2-yl)
oct-5-enoic acid
Synonyms-
Exact Mass
370.2355 (neutral)    Calculate m/z:
FormulaC20H34O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsofurans [FA0313]
AbbrevFA 20:3;O4
PubChem CID126457322
InChIKeyWNNXWLICSWATQV-ZQDYKODVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-17(23)14-19(26-18)16(22)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+
Click to highlight InChI
SMILES
C(CCC/C=C\CC(C1CC(O)C(/C=C/C(O)CCCCC)O1)O)(=O)O
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
387.02Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP4.00Molar
Refractivity
102.38