Structure Database (LMSD)
Common Name
ent-15-epi-15-J2-IsoP
Systematic Name
15S-hydroxy-11-oxo-5Z,9,13E-prostatrienoic acid-cyclo[8R,12R]
Synonyms
- (15S)-15-J2-IsoP[8R,12R]
LM ID
LMFA03110103
Formula
Exact Mass
Calculate m/z
334.21441
Sum Composition
Status
Active
3D model of ent-15-epi-15-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)
UQOQENZZLBSFKO-CMZRNJOUSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)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-,14-13+/t16-,17+,18-/m1/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)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
Admin
Created at
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Updated at
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