Structure Database (LMSD)

Common Name
1a,1b-dihomo-15-deoxy-delta-12,14-PGJ2
Systematic Name
1a,1b-dihomo-11-oxo-5Z,9,12E,14Z-prostatetraenoic acid
Synonyms
  • 1a,1b-dihomo-15-deoxy-delta-12,14-Prostaglandin J2
LM ID
LMFA03010163
Formula
C22H32O3
Exact Mass
Calculate m/z
344.235145
Sum Composition
FA 22:6;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]

String Representations

InChiKey (Click to copy)
MRZOOBUCSKTIRB-XVVYJDRNSA-N
InChi (Click to copy)
InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-20-19(17-18-21(20)23)14-11-8-6-7-10-13-16-22(24)25/h8-9,11-12,15,17-19H,2-7,10,13-14,16H2,1H3,(H,24,25)/b11-8-,12-9-,20-15+/t19-/m0/s1
SMILES (Click to copy)
C(O)(CCCCC/C=C\C[C@@H]1/C(=C\C=C/CCCCC)/C(=O)C=C1)=O

Other Databases

PubChem CID
16061095

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 387.33
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.79
Molar Refractivity 103.48

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Created at
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Updated at
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