In-Silico Structure Database (LMISSD)

Common Name
13-epi-10-F2t-dihomo-IsoP
Systematic Name
1a,1b-dihomo-10S,14S,16R-trihydroxy-7Z,11E-prostadienoic acid-cyclo[13R,17R]
LM ID
LMFA03110313
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
382.271925
Formula
C22H38O5
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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)
IWYIULWJLYZBLM-HMHRCUFHSA-N
InChi (Click to copy)
InChI=1S/C22H38O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(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-/m0/s1
SMILES (Click to copy)
CCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)C/C=CCCCCCC(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