In-Silico Structure Database (LMISSD)
Common Name
(13R,16R,19R)-d14-17-NeuroF[17a,20a]
Systematic Name
(4Z,7Z,10Z,13R,14E,16R)-16-((2R,4R,5R)-5-ethyl-4-hydroxytetrahydrofuran-2-yl)-13,16-dihydroxyhexadeca-4,7,10,14-tetraenoic acid
LM ID
LMFA04020305
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
394.235540
Formula
Main
Classification
Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Neurofurans [FA0402]
String Representations
InChiKey (Click to copy)
GSWGXTVVBBPHGF-DQTXUWRDSA-N
InChi (Click to copy)
1S/C22H34O6/c1-2-20-19(25)16-21(28-20)18(24)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-/m1/s1
SMILES (Click to copy)
CC[C@@H]1O[C@@H](C[C@@H]1O)[C@@H](O)/C=C/[C@@H](O)C/C=CC/C=CC/C=CCCC(O)=O
References
Other Databases
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