Structure database (LMSD)

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LM IDLMFA04020022
Common Name(13R,17R,20S)-d14-16-NeuroF[16S,19R]
Systematic Name(R,4Z,7Z,10Z,14E)-13-hydroxy-15-((2S,3R,5R)-3-hydroxy-5-((S)-1-hydroxypropyl)
tetrahydrofuran-2-yl)pentadeca-4,7,10,14-tetraenoic acid
Synonyms-
Exact Mass
394.2355 (neutral)    Calculate m/z:
FormulaC22H34O6
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeurofurans [FA0402]
PubChem CID131840845
InChIKeyQUSCFWWZWSRSKE-CCDUXTSYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI1S/C22H34O6/c1-2-18(24)21-16-19(25)20(28-21)15-14-17(23)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=C/[C@]1([H])O[C@@]([H])([C@@H](O)CC)C[C@H]1O)(
=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