In-Silico Structure Database (LMISSD)
Common Name
ent-5-epi-12-E2c-IsoP
Systematic Name
4-((1R,2R,3S)-3-hydroxy-2-((R,1E,5Z)-3-hydroxyundeca-1,5-dien-1-yl)-5-oxocyclopentyl)butanoic acid
LM ID
LMFA03110201
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
352.224975
Formula
Main
Classification
Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isoprostanes [FA0311]
String Representations
InChiKey (Click to copy)
MPRHCFKBTLVOQX-PTXVHXBUSA-N
InChi (Click to copy)
1S/C20H32O5/c1-2-3-4-5-6-7-9-15(21)12-13-17-16(10-8-11-20(24)25)18(22)14-19(17)23/h6-7,12-13,15-17,19,21,23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17-,19+/m1/s1
SMILES (Click to copy)
CCCCC/C=CC[C@@H](O)/C=C/[C@@H]1[C@@H](CCCC(O)=O)C(=O)C[C@@H]1O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
375.59
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.82
Molar Refractivity
98.17