PGG2   

GtoPdb Ligand ID: 5245

Synonyms: prostaglandin G2
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 85.22
Molecular weight 368.22
XLogP 4.4
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC(C=CC1C2OOC(C1CC=CCCCC(=O)O)C2)OO
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1[C@@H]2OO[C@H]([C@@H]1C/C=C\CCCC(=O)O)C2)OO
InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
InChI Key SGUKUZOVHSFKPH-YNNPMVKQSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
Synonyms
prostaglandin G2
Database Links
CAS Registry No. 51982-36-6
ChEBI CHEBI:27647
DrugBank Ligand DB03866
GtoPdb PubChem SID 178101929
PubChem CID 5280883
RCSB PDB Ligand PGX
Search Google for chemical match using the InChIKey SGUKUZOVHSFKPH-YNNPMVKQSA-N
Search Google for chemicals with the same backbone SGUKUZOVHSFKPH
Search UniChem for chemical match using the InChIKey SGUKUZOVHSFKPH-YNNPMVKQSA-N
Search UniChem for chemicals with the same backbone SGUKUZOVHSFKPH