Structure Database (LMSD)
Common Name
8-iso-PGE2
Systematic Name
9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R]
Synonyms
LM ID
LMFA03110003
Formula
Exact Mass
Calculate m/z
352.224975
Sum Composition
Status
Active
3D model of 8-iso-PGE2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
XEYBRNLFEZDVAW-CLQOMRTCSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(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+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O
References
Other Databases
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
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Created at
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Updated at
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