In-Silico Structure Database (LMISSD)

Common Name
(10R,13S,16S)-d14-9-PhytoF[9R,12S]
Systematic Name
8-((2R,3R,5S)-5-((1S,4S,E)-1,4-dihydroxyhex-2-en-1-yl)-3-hydroxytetrahydrofuran-2-yl)octanoic acid
LM ID
LMFA02040083
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
344.219890
Formula
C18H32O6
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]
Octadecanoids [FA02]
Phytofurans [FA0204]

String Representations

InChiKey (Click to copy)
XSSRKBRTVPNAMX-HKTSXOKBSA-N
InChi (Click to copy)
1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+,17-/m0/s1
SMILES (Click to copy)
CC[C@@H](O)/C=C/[C@@H](O)[C@H]1C[C@H](O)[C@H](CCCCCCCC(O)=O)O1

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 355.06
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.44
Molar Refractivity 93.24