Structure Database (LMSD)

O HO O O O O
Common Name
15R-PGE2 methyl ester, 15-acetate
Systematic Name
methyl 9-oxo-11R-hydroxy-15R-acetoxy-5Z,13E-prostadienoate
Synonyms
  • 15R-Prostaglandin E2 methyl ester, 15-acetate
LM ID
LMFA03010201
Formula
C23H36O6
Exact Mass
Calculate m/z
408.25119
Sum Composition
FA 23:5;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]

String Representations

InChiKey (Click to copy)
IDRDPQADACSXNY-ZQGVEFHQSA-N
InChi (Click to copy)
InChI=1S/C23H36O6/c1-4-5-8-11-18(29-17(2)24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-3/h6,9,14-15,18-20,22,26H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t18-,19-,20-,22-/m1/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@H](OC(=O)C)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC

References

Other Databases

CHEBI ID
185148
PubChem CID
42607301

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 433.64
Topological Polar Surface Area 89.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.48
Molar Refractivity 112.09

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Created at
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Updated at
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