Structure Database (LMSD)

HO O O OH O
Common Name
15R-PGE2 methyl ester
Systematic Name
methyl 9-oxo-11R,15R-dihydroxy-5Z,13E-prostadienoate
Synonyms
  • 15R-Prostaglandin E2 methyl ester
LM ID
LMFA03010095
Formula
C21H34O5
Exact Mass
Calculate m/z
366.240625
Sum Composition
FA 21:4;O3
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)
WGCXTGBZBFBQPP-KKUAIEMYSA-N
InChi (Click to copy)
InChI=1S/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-18,20,22,24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17-,18-,20-/m1/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC

References

Other Databases

CHEBI ID
184913
LIPIDBANK ID
XPR8049
PubChem CID
5283087

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 392.89
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.91
Molar Refractivity 102.55

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Created at
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Updated at
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