In-Silico Structure Database (LMISSD)

Common Name
11-epi-8-J2-IsoP
Systematic Name
(S,5Z,9E)-8-hydroxy-10-((1R,5S)-4-oxo-5-pentylcyclopent-2-en-1-yl)deca-5,9-dienoic acid
LM ID
LMFA03110282
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
334.214410
Formula
C20H30O4
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
HZNAHHXOHNFXDH-QHZUPQCPSA-N
InChi (Click to copy)
1S/C20H30O4/c1-2-3-6-10-18-16(13-15-19(18)22)12-14-17(21)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17+,18+/m1/s1
SMILES (Click to copy)
CCCCC[C@@H]1[C@H](C=CC1=O)/C=C/[C@H](O)C/C=CCCCC(O)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 364.16
Topological Polar Surface Area 74.6
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.34
Molar Refractivity 96.17