In-Silico Structure Database (LMISSD)

HO O OH O OH
Common Name
ent-8,11-diepi-8-E2c-IsoP
Systematic Name
(S,5Z,9E)-8-hydroxy-10-((1R,2R,3S)-3-hydroxy-5-oxo-2-pentylcyclopentyl)deca-5,9-dienoic acid
LM ID
LMFA03110208
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
352.224975
Formula
C20H32O5
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isoprostanes [FA0311]

String Representations

InChiKey (Click to copy)
QYGFNWKZSLFKCA-OUTUXVNYSA-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