Structure database (LMSD)

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LM IDLMFA03010059
Common Name9-deoxy-9-methylene-16,16-dimethyl -PGE2
Systematic Name9-methylene-11R,15S-dihydroxy-16,16-dimethyl-5Z,13E-prostadienoic acid
Synonyms9-deoxy-9-methylene-16,16-dimethyl -Prostaglandin E2
Exact Mass
378.2770 (neutral)    Calculate m/z:
FormulaC23H38O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1741
PubChem CID5283060
CAYMAN ID14420
InChIKeyWMLGLMGSFIXSGO-KTXJXPLISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-1
0-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27)/b9
-7-,14-13+/t18-,19+,20+,21+/m0/s1
SMILES[C@H]1(/C=C/[C@@H](O)C(C)(C)CCCC)[C@H](O)CC(=C)[C@@H]1C/C=C\CCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
418.70Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.45Molar
Refractivity
111.46