In-Silico Structure Database (LMISSD)

Common Name
ent-8-epi-15-F2c-IsoP
Systematic Name
9R,11S,15R-trihydroxy-5Z,13E-prostadienoic acid-cyclo[8R,12R]
LM ID
LMFA03110111
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
354.240625
Formula
C20H34O5
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]
Eicosanoids [FA03]
Isoprostanes [FA0311]

String Representations

InChiKey (Click to copy)
PXGPLTODNUVGFL-LFQRMHLBSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18-,19+/m1/s1
SMILES (Click to copy)
CCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)=O)[C@H](O)C[C@@H]1O

References

Reference
Free Radical Lipid Peroxidation: Mechanisms and Analysis
Huiyong Yin, Libin Xu and Ned A. Porter
Chem. Rev. 2011, 111, 5944-5972

Other Databases

PubChem CID
40768308

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 378.23
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.90
Molar Refractivity 99.68