Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010052
Common Name16,16-dimethyl-PGD2
Systematic Name9S,15S-dihydroxy-11-oxo-16,16-dimethyl-5Z,13E-prostadienoic acid
Synonyms16,16-dimethyl-Prostaglandin D2
Exact Mass
380.2563 (neutral)    Calculate m/z:
FormulaC22H36O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1734
PubChem CID5283053
CAYMAN ID12750
InChIKeyZEMOZGYCFBTCMC-MBNOUSKYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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/h6,8,12-13,16-18,20,23,25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6
-,13-12+/t16-,17-,18+,20-/m1/s1
SMILES[C@H]1(/C=C/[C@@H](O)C(C)(C)CCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
410.19Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP4.46Molar
Refractivity
107.33