Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010210
Common NameDinor-PGE2
Systematic Name2,3-dinor-9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid
Synonyms-
Exact Mass
324.1937 (neutral)    Calculate m/z:
FormulaC18H28O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
PubChem CID52921876
InChIKeyKEULKCWSUHLQGJ-ZRXREZFBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H28O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)2
3/h5-6,10-11,13-15,17,19,21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15
+,17+/m0/s1
SMILES[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
340.99Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.04Molar
Refractivity
88.93