Structure Database (LMSD)

Common Name
ent-12-epi-12-J2-IsoP
Systematic Name
12S-hydroxy-8-oxo-6,10E,14Z-prostatrienoic acid-cyclo[5R,9R]
Synonyms
  • (12S)-12-J2-IsoP[5R,9R]
LM ID
LMFA03110089
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Nonenzymatic free radical-catalyzed generation of 15-deoxy-Δ(12,14)-prostaglandin J₂-like compounds (deoxy-J₂-isoprostanes) in vivo.,
J Lipid Res, 2011
Pubmed ID: 20944061

String Representations

InChiKey (Click to copy)
QSORPTYLBPEZGL-LFSUCQDASA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-6-7-10-17(21)13-14-18-16(12-15-19(18)22)9-8-11-20(23)24/h6-7,12-18,21H,2-5,8-11H2,1H3,(H,23,24)/b7-6-,14-13+/t16-,17+,18-/m1/s1
SMILES (Click to copy)
C(CCC[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)C/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
52921985

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 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.34
Molar Refractivity 96.17

Admin

Created at
-
Updated at
-