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


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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Albumin-catalyzed metabolism of prostaglandin D2. Identification of products formed in vitro.,
J Biol Chem, 1983
Pubmed ID: 6578214

Other Databases

KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
XPR1726
PubChem CID
Cayman ID
GuidePharm ID

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

Filter by species:
Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Reactions graph legend

Admin

Created at
-
Updated at
12th Feb 2024