Structure Database (LMSD)
Common Name
delta-12-PGJ2
Systematic Name
11-oxo-15S-hydroxy-5Z,9Z,12E-prostatrienoic acid
Synonyms
- delta-12-Prostaglandin J2
LM ID
LMFA03010020
Formula
Exact Mass
Calculate m/z
334.21441
Sum Composition
Status
Active
3D model of delta-12-PGJ2
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)
TUXFWOHFPFBNEJ-GJGHEGAFSA-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/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1
SMILES (Click to copy)
C1(=C/C[C@@H](O)CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O
References
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
4.49
Molar Refractivity
96.24
Reactions
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Admin
Created at
-
Updated at
12th Feb 2024