In-Silico Structure Database (LMISSD)
Common Name
delta12-8-NeuroF
Systematic Name
(Z)-7-hydroxy-7-(4-hydroxy-5-((1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl)tetrahydrofuran-2-yl)hept-4-enoic acid
LM ID
LMFA04020012
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)
XBKUQPPYYPCIDU-YOQRWUOZSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-4-5-6-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+
SMILES (Click to copy)
CC/C=CC/C=CCC(O)/C=C/C1OC(CC1O)C(O)C/C=CCCC(O)=O
References
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