Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010003
Common NamePGE2 (W)
Systematic Name9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid
SynonymsProstaglandin E2; Dinoprostone; Prostin E2
Exact Mass
352.2250 (neutral)    Calculate m/z:
FormulaC20H32O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1401
PubChem Compound ID (CID)5280360
METABOLOMICS ID-
KEGG IDC00584
HMDB IDHMDB01220
YMDB ID-
CHEBI ID15551
InChIKeyXEYBRNLFEZDVAW-ARSRFYASSA-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
SMILESCCCCC[C@@H](O)/C=C/[C@H]1[C@H](C/C=C\CCCC(O)=O)C(=O)C[C@@H]1O
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    
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