Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010057
Common Name16,16-dimethyl-PGE1
Systematic Name9-oxo-11R,15S-dihydroxy-16,16-dimethyl-13E-prostaenoic acid
Synonyms16,16-dimethyl-Prostaglandin E1
Exact Mass
382.2719 (neutral)    Calculate m/z:
FormulaC22H38O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1739
PubChem CID5283058
CAYMAN ID13750
InChIKeyRQOFITYRYPQNLL-ZWSAOQBFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H38O5/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/h12-13,16-17,19-20,24-25H,4-11,14-15H2,1-3H3,(H,26,27)/b13-12+/t16
-,17-,19-,20-/m1/s1
SMILES[C@H]1(/C=C/[C@@H](O)C(C)(C)CCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
412.83Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP4.68Molar
Refractivity
107.43