Structure Database (LMSD)

Common Name
15-deoxyprostaglandin J3
Systematic Name
11-oxo-5Z,9Z,12E,14E,17Z-prostatetraenoic acid
Synonyms
  • 15-deoxy-delta-12,14-prostaglandin J3
  • 15-deoxyPGJ3
LM ID
LMFA03010241
Formula
C20H26O3
Exact Mass
Calculate m/z
314.188195
Sum Composition
FA 20:7;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
15-Deoxy-delta 12, 14-prostaglandin J2 is a ligand for the adipocyte determination factor PPAR gamma.,
Cell, 1995
Pubmed ID: 8521497

String Representations

InChiKey (Click to copy)
QFTYCAAGCUOJNG-KRXWQEJVSA-N
InChi (Click to copy)
InChI=1S/C20H26O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h3-4,6-7,9-10,13,15-17H,2,5,8,11-12,14H2,1H3,(H,22,23)/b4-3-,9-7-,10-6+,18-13+/t17-/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H]1/C(=C\C=C\C/C=C\CC)/C(=O)C=C1)(=O)O

Other Databases

CHEBI ID
140223
PubChem CID
117990534

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 350.09
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.78
Molar Refractivity 94.15

Admin

Created at
5th Dec 2023
Updated at
5th Dec 2023