PGJ2   

GtoPdb Ligand ID: 1885

Synonyms: 9-deoxy-delta-9-prostaglandin D2 | prostaglandin J2
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 74.6
Molecular weight 334.21
XLogP 4.03
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC(C=CC1C(CC=CCCCC(=O)O)C=CC1=O)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C=CC1=O)O
InChI 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/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1
InChI Key UQOQENZZLBSFKO-POPPZSFYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxo-1-cyclopent-2-enyl]hept-5-enoic acid
Synonyms
9-deoxy-delta-9-prostaglandin D2 | prostaglandin J2
Database Links
CAS Registry No. 60203-57-8 (source: Scifinder)
ChEBI CHEBI:27485
ChEMBL Ligand CHEMBL1397260
GtoPdb PubChem SID 135651542
PubChem CID 5280884
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