Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010058
Common Name9-deoxy-9-methylene-PGE2
Systematic Name9-methylene-11R,15S-dihydroxy-5Z,13E-prostadienoic acid
Synonyms9-deoxy-9-methylene-Prostaglandin E2
Exact Mass
350.2457 (neutral)    Calculate m/z:
FormulaC21H34O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1740
PubChem CID5283059
CAYMAN ID14410
InChIKeyVKEJXDXJUFQESA-DLMPNJEASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H34O4/c1-3-4-7-10-17(22)13-14-19-18(16(2)15-20(19)23)11-8-5-6-9-12-2
1(24)25/h5,8,13-14,17-20,22-23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5-,14-13+/t17
-,18-,19+,20+/m0/s1
SMILES[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=C)[C@@H]1C/C=C\CCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
384.10Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.81Molar
Refractivity
102.30