In-Silico Structure Database (LMISSD)
Common Name
ent-8,11-diepi-8-E2t-IsoP
Systematic Name
(S,5Z,9E)-8-hydroxy-10-((1S,2S,3S)-3-hydroxy-5-oxo-2-pentylcyclopentyl)deca-5,9-dienoic acid
LM ID
LMFA03110207
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)
QYGFNWKZSLFKCA-SAIQCDIPSA-N
InChi (Click to copy)
1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18-/m0/s1
SMILES (Click to copy)
CCCCC[C@@H]1[C@@H](/C=C/[C@H](O)C/C=CCCCC(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