In-Silico Structure Database (LMISSD)
Common Name
5-epi-7-F2t-dihomo-IsoP
Systematic Name
1a,1b-dihomo-7R,11S,13R-trihydroxy-8E,16Z-prostadienoic acid-cyclo[10S,14R]
LM ID
LMFA03110291
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)
QILWIJCKQCKOMR-DMCWAVSBSA-N
InChi (Click to copy)
InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1
SMILES (Click to copy)
CCCCC/C=CC[C@@H]1[C@H](/C=C/[C@H](O)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