Structure database (LMSD)

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LM IDLMFA03080023
Common Name(11S,12R)-Ep-15S-HETrE
Systematic Name11S,12R-epoxy-15S-hydroxy-5Z,8Z,13E-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 CID134812179
InChIKeyGELFSVXLSDZDHE-CHDPIHKSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(2
2)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-
,18-,19-/m0/s1
SMILESC(CCC/C=C\C/C=C\C[C@@H]1O[C@H]1/C=C/[C@@H](O)CCCCC)(=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