Structure Database (LMSD)

Common Name
16,16-dimethyl-PGE2
Systematic Name
9-oxo-11R,15R-dihydroxy-16,16-dimethyl-5Z,13E-prostadienoic acid
Synonyms
  • 16,16-dimethyl-Prostaglandin E2
LM ID
LMFA03010065
Status
Active
Exact Mass
Calculate m/z
380.256275
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
QAOBBBBDJSWHMU-WMBBNPMCSA-N
InChi (Click to copy)
InChI=1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,19-,20-/m1/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)C(C)(C)CCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Gastric antisecretory and antiulcer properties of PGE2, 15-methyl PGE2, and 16, 16-dimethyl PGE2. Intravenous, oral and intrajejunal administration.,
Gastroenterology, 1976
Pubmed ID: 174967

Other Databases

CHEBI ID
LIPIDBANK ID
XPR1747
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 410.19
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.46
Molar Refractivity 107.33

Admin

Created at
-
Updated at
-