In-Silico Structure Database (LMISSD)

Common Name
ent-5,8-diepi-5-J2-IsoP
Systematic Name
(S,E)-5-hydroxy-7-((R,E)-2-((Z)-oct-2-en-1-ylidene)-3-oxocyclopentyl)hept-6-enoic acid
LM ID
LMFA03110277
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
334.214410
Formula
C20H30O4
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Main

Classification

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

String Representations

InChiKey (Click to copy)
SOBQKRZRYGOIMU-JTJBGNMOSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-6-7-10-18-16(13-15-19(18)22)12-14-17(21)9-8-11-20(23)24/h6-7,10,12,14,16-17,21H,2-5,8-9,11,13,15H2,1H3,(H,23,24)/b7-6-,14-12+,18-10+/t16-,17-/m0/s1
SMILES (Click to copy)
CCCCC/C=CC=C1/[C@@H](CCC/1=O)/C=C/[C@H](O)CCCC(O)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 364.16
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.49
Molar Refractivity 96.24