In-Silico Structure Database (LMISSD)

Common Name
(13S,17R,20S)-d14-16-NeuroF[16S,19S]
Systematic Name
(S,4Z,7Z,10Z,14E)-13-hydroxy-15-((2S,3R,5S)-3-hydroxy-5-((S)-1-hydroxypropyl)tetrahydrofuran-2-yl)pentadeca-4,7,10,14-tetraenoic acid
LM ID
LMFA04020037
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
394.235540
Formula
C22H34O6
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
QUSCFWWZWSRSKE-BRSLACBSSA-N
InChi (Click to copy)
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)
CC[C@@H](O)[C@H]1C[C@H](O)[C@@H](/C=C/[C@H](O)C/C=CC/C=CC/C=CCCC(O)=O)O1

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