Structure Database (LMSD)
Common Name
5-epi-5-J2-IsoP
Systematic Name
5R-hydroxy-11-oxo-6E,14Z,12-prostatrienoic acid-cyclo[8R,12S]
Synonyms
- (5R)-5-J2-IsoP[8R,12S]
LM ID
LMFA03110073
Formula
Exact Mass
Calculate m/z
334.21441
Sum Composition
Status
Active
3D model of 5-epi-5-J2-IsoP
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
J Lipid Res, 2011
Pubmed ID:
20944061
DOI:
10.1194/jlr.M010264
String Representations
InChiKey (Click to copy)
CDKUBBLBBNPSIE-NFASSDLVSA-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/h6-7,12-18,21H,2-5,8-11H2,1H3,(H,23,24)/b7-6-,14-12+/t16-,17+,18-/m0/s1
SMILES (Click to copy)
C(CCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCCC)(=O)O
Other Databases
PubChem CID
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
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Created at
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Updated at
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