Structure Database (LMSD)

OH O O OH
Common Name
Delta(12)-prostaglandin J3
Systematic Name
15S-hydroxy-11-oxo-5Z,9Z,12E,17Z-prostatetraenoic acid
Synonyms
  • Delta(12)-PGJ3
LM ID
LMFA03010242
Formula
C20H28O4
Exact Mass
Calculate m/z
332.19876
Sum Composition
FA 20:6;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
MSLYURLMFHGOET-OLBAJUCDSA-N
InChi (Click to copy)
InChI=1S/C20H28O4/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/h3-4,6-7,12,14-17,21H,2,5,8-11,13H2,1H3,(H,23,24)/b6-3-,7-4-,18-14+/t16-,17-/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H]1/C(=C\C[C@@H](O)C/C=C\CC)/C(=O)C=C1)(=O)O

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

Other Databases

CHEBI ID
140274
PubChem CID
71497989

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 361.52
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.26
Molar Refractivity 96.15

Admin

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