Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010060
Common Name11β-PGE2
Systematic Name9-oxo-11S,15S-dihydroxy-5Z,13E-prostadienoic acid
Synonyms11β-Prostaglandin E2; 11β-PGE2; ent-8,15-diepi-15-E2c-IsoP; 9-oxo-11S,15S-
dihydroxy-5Z,13E-prostadienoic acid-cyclo[8R,12R]
Exact Mass
352.2250 (neutral)    Calculate m/z:
FormulaC20H32O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1742
PubChem CID5283061
HMDB IDHMDB0060041
CAYMAN ID14510
InChIKeyXEYBRNLFEZDVAW-YUOXZBOXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-2
0(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/
t15-,16+,17+,19-/m0/s1
SMILES[C@H]1(/C=C/[C@@H](O)CCCCC)[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
375.59Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.82Molar
Refractivity
98.17