Structure database (LMSD)

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LM IDLMFA04020050
Common Name(13R,16R,20R)-d18-14-NeuroF[14R,17S]
Systematic Name(R,4Z,7Z,10Z)-13-hydroxy-13-((2R,4R,5S)-4-hydroxy-5-((R,E)-3-hydroxypent-1-en-
1-yl)tetrahydrofuran-2-yl)trideca-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 CID131840873
InChIKeyFZIHUMXJLKHMGU-CKNDACAVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI1S/C22H34O6/c1-2-17(23)14-15-20-19(25)16-21(28-20)18(24)12-10-8-6-4-3-5-7-9-11-1
3-22(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+/t17-,18-,19-,20+,21-/m1/s1
SMILESC(CC/C=C\C/C=C\C/C=C\C[C@@H](O)[C@]1([H])O[C@@]([H])(/C=C/[C@H](O)CC)[C@H](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