Structure database (LMSD)

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LM IDLMFA04020013
Common Nameδ11-13-NeuroF
Systematic Name(4Z,7Z,11E)-10-hydroxy-12-(3-hydroxy-5-((Z)-1-hydroxyhex-3-en-1-yl)
tetrahydrofuran-2-yl)dodeca-4,7,11-trienoic acid
Synonyms-
Exact Mass
394.2355 (neutral)    Calculate m/z:
FormulaC22H34O6
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeurofurans [FA0402]
PubChem CID44188668
InChIKeyQUJSWGNRAMSBRG-HOGCIABESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H34O6/c1-2-3-8-12-18(24)21-16-19(25)20(28-21)15-14-17(23)11-9-6-4-5-
7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-
3-,9-6-,15-14+
SMILESC(CC/C=C\C/C=C\CC(O)/C=C/C1OC(C(O)C/C=C\CC)CC1O)(=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