PGJ2   Click here for help

GtoPdb Ligand ID: 1885

Synonyms: 9-deoxy-delta-9-prostaglandin D2 | prostaglandin J2
Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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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
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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
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Molecular structure representations generated using Open Babel