In-Silico Structure Database (LMISSD)
Common Name
14-epi-14-F2t-dihomo-IsoP
Systematic Name
1a,1b-dihomo-8S,10R,14S-trihydroxy-12E,16Z-prostadienoic acid-cyclo[7R,11R]
LM ID
LMFA03110329
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
382.271925
Formula
Main
Classification
Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isoprostanes [FA0311]
String Representations
InChiKey (Click to copy)
GAAQHTDEQARKTH-HVMSUETLSA-N
InChi (Click to copy)
InChI=1S/C22H38O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h6,8,14-15,17-21,23-25H,2-5,7,9-13,16H2,1H3,(H,26,27)/b8-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1
SMILES (Click to copy)
CCCCC/C=CC[C@@H](O)/C=C/[C@H]1[C@H](CCCCCC(O)=O)[C@H](O)C[C@@H]1O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
1
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
412.83
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.68
Molar Refractivity
108.91