Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03080024
Common Name(13R,14R)-Ep-15S-HETrE
Systematic Name13R,14R-epoxy-15S-hydroxy-5Z,8Z,11Z-eicosatrienoic acid
Synonyms-
Exact Mass
336.2301 (neutral)    Calculate m/z:
FormulaC20H32O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassEpoxyeicosatrienoic acids [FA0308]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105]
PubChem CID134812180
InChIKeyKNJWDUHQLSDUOA-SJLPXBNNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O4/c1-2-3-11-14-17(21)20-18(24-20)15-12-9-7-5-4-6-8-10-13-16-19(2
2)23/h5-8,12,15,17-18,20-21H,2-4,9-11,13-14,16H2,1H3,(H,22,23)/b7-5-,8-6-,15-12-
/t17-,18-,20-/m1/s1
SMILESC(CCC/C=C\C/C=C\C/C=C\[C@H]1O[C@@H]1[C@@H](CCCCC)O)(=O)O
StatusActive
ReferencesBiosynthesis of oxylipins in non-mammals. Alexandra Andreou, Florian Brodhun and Ivo Feussner. Progress in Lipid Research. Volume 48, 2009, pp. 148-170.

https://www.ncbi.nlm.nih.gov/pubmed/19268690
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
366.80Topological Polar
Surface Area
70.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.26Molar
Refractivity
98.49