Structure Database (LMSD)
Common Name
1a,1b-dihomo-PGJ2
Systematic Name
1a,1b-dihomo-11-oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid
Synonyms
- 1a,1b-dihomo-Prostaglandin J2
LM ID
LMFA03010158
Formula
Exact Mass
Calculate m/z
362.24571
Sum Composition
Status
Active
3D model of 1a,1b-dihomo-PGJ2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
BVXBMWOFDUUSEM-VADMTLSYSA-N
InChi (Click to copy)
InChI=1S/C22H34O4/c1-2-3-8-12-19(23)15-16-20-18(14-17-21(20)24)11-9-6-4-5-7-10-13-22(25)26/h6,9,14-20,23H,2-5,7-8,10-13H2,1H3,(H,25,26)/b9-6-,16-15+/t18-,19-,20+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C=C[C@@H]1C/C=C\CCCCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
398.76
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.12
Molar Refractivity
105.41
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Created at
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Updated at
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