Structure database (LMSD)

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LM IDLMFA04020010
Common Nameδ9-5-NeuroF
Systematic Name4-hydroxy-4-(4-hydroxy-5-((1E,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-
yl)tetrahydrofuran-2-yl)butanoic acid
Synonyms-
Exact Mass
394.2355 (neutral)    Calculate m/z:
FormulaC22H34O6
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeurofurans [FA0402]
PubChem CID44188832
InChIKeyJBGVKOJKQMZUTJ-GSPMAKDWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-14-20-19(25)16-21(28-20)18(2
4)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,
27)/b4-3-,7-6-,10-9-,14-12+
SMILESC(CCC(O)C1OC(/C=C/C(O)C/C=C\C/C=C\C/C=C\CC)C(O)C1)(=O)O
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms28Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
416.34Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP4.33Molar
Refractivity
111.43