In-Silico Structure Database (LMISSD)

OH HO HO O OH
Common Name
ent-8,15-diepi-15-F2c-IsoP
Systematic Name
9R,11S,15S-trihydroxy-5Z,13E-prostadienoic acid-cyclo[8R,12R]
LM ID
LMFA03110113
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
354.240625
Formula
C20H34O5
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isoprostanes [FA0311]

String Representations

InChiKey (Click to copy)
PXGPLTODNUVGFL-WTKFZEAQSA-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-/m0/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
40768310

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