Structure database (LMSD)

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LM IDLMFA04020008
Common Nameδ18-13-NeuroF
Systematic Name(4Z,7Z,10Z)-12-(5-((E)-1,4-dihydroxyhex-2-en-1-yl)-3-hydroxytetrahydrofuran-2-
yl)dodeca-4,7,10-trienoic acid
Synonyms-
Exact Mass
394.2355 (neutral)    Calculate m/z:
FormulaC22H34O6
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeurofurans [FA0402]
PubChem CID44188834
InChIKeyWDTITJNJJBBXNE-KBUBQVDUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H34O6/c1-2-17(23)14-15-18(24)21-16-19(25)20(28-21)12-10-8-6-4-3-5-7-
9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-
3-,9-7-,10-8-,15-14+
SMILESC(CC/C=C\C/C=C\C/C=C\CC1OC(C(O)/C=C/C(O)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