Structure Database (LMSD)

OH H HO H OH O O OH
Common Name
(13S,16S,20S)-d18-14-NeuroF[14S,17R]
Systematic Name
(S,4Z,7Z,10Z)-13-hydroxy-13-((2S,4S,5R)-4-hydroxy-5-((S,E)-3-hydroxypent-1-en-1-yl)tetrahydrofuran-2-yl)trideca-4,7,10-trienoic acid
Synonyms
LM ID
LMFA04020079
Formula
C22H34O6
Exact Mass
Calculate m/z
394.23554
Sum Composition
FA 22:5;O4
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Neurofurans [FA0402]

String Representations

InChiKey (Click to copy)
FZIHUMXJLKHMGU-RTQDVWBISA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-17(23)14-15-20-19(25)16-21(28-20)18(24)12-10-8-6-4-3-5-7-9-11-13-22(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+/t17-,18-,19-,20+,21-/m0/s1
SMILES (Click to copy)
C(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

References

Other Databases

PubChem CID
131840902

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 416.34
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.33
Molar Refractivity 111.43

Admin

Created at
-
Updated at
-