Structure Database (LMSD)

Common Name
(13S,17S,20R)-d14-16-NeuroF[16S,19S]
Systematic Name
(S,4Z,7Z,10Z,14E)-13-hydroxy-15-((2S,3S,5S)-3-hydroxy-5-((R)-1-hydroxypropyl)tetrahydrofuran-2-yl)pentadeca-4,7,10,14-tetraenoic acid
Synonyms
LM ID
LMFA04020041
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

Classification

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

String Representations

InChiKey (Click to copy)
QUSCFWWZWSRSKE-CNOMRCKOSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-18(24)21-16-19(25)20(28-21)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(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=C/[C@]1([H])O[C@]([H])([C@H](O)CC)C[C@@H]1O)(=O)O

Other Databases

PubChem CID
131840864

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
-