PGD3   Click here for help

GtoPdb Ligand ID: 1908

Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 94.83
Molecular weight 350.21
XLogP 2.39
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC=CCC(C=CC1C(=O)CC(C1CC=CCCCC(=O)O)O)O
Isomeric SMILES CCC=CC[C@@H](C=C[C@H]1C(=O)C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O
InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/t15-,16+,17+,18-/m0/s1
InChI Key ANOICLBSJIMQTA-MLHJIOFPSA-N