Structure Database (LMSD)

OH HO OH O N H O
Common Name
PGE1-EA
Systematic Name
N-(9-oxo-11R,15S-dihydroxy-13E-prostenoyl)-ethanolamine
Synonyms
  • PGE1-ethanolamine
LM ID
LMFA03010209
Formula
C22H39NO5
Exact Mass
Calculate m/z
397.282824
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)
HLQFDRCTTQBTCE-RCDOCOITSA-N
InChi (Click to copy)
InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h12-13,17-19,21,24-25,27H,2-11,14-16H2,1H3,(H,23,28)/b13-12+/t17-,18+,19+,21+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)NCCO

References

Other Databases

CHEBI ID
165332
PubChem CID
35021387
Cayman ID
13012

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 423.83
Topological Polar Surface Area 106.86
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.64
Molar Refractivity 111.70

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Created at
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Updated at
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