1-OH-PGE1   Click here for help

GtoPdb Ligand ID: 1944

Synonyms: 19-hydroxy-PGE1 | 19-hydroxyprostaglandin E1 | 19-OH PGE1
Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 115.06
Molecular weight 370.24
XLogP 1.64
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(C=CC1C(O)CC(=O)C1CCCCCCC(=O)O)CCCC(O)C
Isomeric SMILES O[C@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)CCCC(O)C
InChI InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-17,19,21-22,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14?,15-,16+,17+,19+/m0/s1
InChI Key QVVXWHIDRKRPMO-LXCOYWBSSA-N
References
1. Kiriyama M, Ushikubi F, Kobayashi T, Hirata M, Sugimoto Y, Narumiya S. (1997)
Ligand binding specificities of the eight types and subtypes of the mouse prostanoid receptors expressed in Chinese hamster ovary cells.
Br J Pharmacol, 122 (2): 217-24. [PMID:9313928]