Δ12-PGJ2   

GtoPdb Ligand ID: 1876

Synonyms: Dddd-PGD2 | delta(12)-PGJ2 | delta-12-prostaglandin D2
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 3.91
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC(CC=C1C(CC=CCCCC(=O)O)C=CC1=O)O
Isomeric SMILES CCCCC[C@@H](C/C=C/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/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1
InChI Key TUXFWOHFPFBNEJ-GJGHEGAFSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(Z)-7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxo-1-cyclopent-2-enyl]hept-5-enoic acid
Synonyms
Dddd-PGD2 | delta(12)-PGJ2 | delta-12-prostaglandin D2
Database Links
CAS Registry No. 87893-54-7
ChEBI CHEBI:28130
ChEMBL Ligand CHEMBL519797
GtoPdb PubChem SID 135651467
PubChem CID 5280885
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