Structure database (LMSD)

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LM IDLMFA04020012
Common Nameδ12-8-NeuroF
Systematic Name(Z)-7-hydroxy-7-(4-hydroxy-5-((1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl)
tetrahydrofuran-2-yl)hept-4-enoic acid
Synonyms-
Exact Mass
394.2355 (neutral)    Calculate m/z:
FormulaC22H34O6
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeurofurans [FA0402]
PubChem CID44188669
InChIKeyXBKUQPPYYPCIDU-YOQRWUOZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H34O6/c1-2-3-4-5-6-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-
7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,
8-6-,9-7-,15-14+
SMILESC(CC/C=C\CC(O)C1OC(/C=C/C(O)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