In-Silico Structure Database (LMISSD)
Common Name
ent-5-F2t-IsoP
Systematic Name
5R,9R,11S-trihydroxy-6E,14Z-prostadienoic acid-cyclo[8R,12S]
LM ID
LMFA03110037
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
354.240625
Formula
Main
Classification
Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isoprostanes [FA0311]
String Representations
InChiKey (Click to copy)
RZCPXIZGLPAGEV-MSKXHIKFSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19-/m1/s1
SMILES (Click to copy)
CCCCC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(O)=O)[C@@H](O)C[C@H]1O
References
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