Structure Database (LMSD)

Common Name
12-deoxy-J2-IsoP
Systematic Name
8-oxo-6,9E,11E,14Z-prostatetraenoic acid-cyclo[5S,9]
Synonyms
LM ID
LMFA03110090
Status
Active
Exact Mass
Calculate m/z
316.203845
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ZLXLLWHVBPUBML-MNOHRBOLSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-13-18-17(15-16-19(18)21)12-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b7-6-,10-9+,18-13+/t17-/m0/s1
SMILES (Click to copy)
C(CCC[C@H]1C=CC(=O)/C/1=C/C=C/C/C=C\CCCCC)(=O)O

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 352.73
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.01
Molar Refractivity 94.25

Admin

Created at
-
Updated at
-