Structure Database (LMSD)
Common Name
ent-8-D2t-IsoP
Systematic Name
8R,12R-dihydroxy-14-oxo-5Z,9E-prostadienoic acid-cyclo[11R,15S]
Synonyms
- (8R,12R)-8-D2-IsoP[11R,15S]
LM ID
LMFA03110055
Formula
Exact Mass
Calculate m/z
352.224975
Sum Composition
Status
Active
3D model of ent-8-D2t-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)
QJADFBZNTPJMDY-QIQFKOGQSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,19-/m1/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1CCCCC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
375.59
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.82
Molar Refractivity
98.17
Admin
Created at
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Updated at
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