Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010062
Common Name11-deoxy-16,16-dimethyl-PGE2
Systematic Name9-oxo-15R-hydroxy-16,16-dimethyl-5Z,13E-prostadienoic acid
Synonyms11-deoxy-16,16-dimethyl-Prostaglandin E2
Exact Mass
364.2614 (neutral)    Calculate m/z:
FormulaC22H36O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1744
PubChem CID5283063
CAYMAN ID14570
InChIKeyLLVVDFDWPQHXBA-QEJIITRLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H36O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-1
1-21(25)26/h6,8,13,15,17-18,20,24H,4-5,7,9-12,14,16H2,1-3H3,(H,25,26)/b8-6-,15-1
3+/t17-,18-,20-/m1/s1
SMILES[C@H]1(/C=C/[C@@H](O)C(C)(C)CCCC)CCC(=O)[C@@H]1C/C=C\CCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
401.40Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.20Molar
Refractivity
105.43