Structure Database (LMSD)

HO O O O
Common Name
PGE2 1,15-lactone
Systematic Name
9-oxo-11R-hydroxy-5Z,13E-prostadienoic acid-1,15S-lactone
Synonyms
  • Prostaglandin E2 1,15-lactone
LM ID
LMFA03010198
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;O2
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)
BJXHXZDHQUYRMA-ARSRFYASSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-6-9-15-12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24-15/h4,7,12-13,15-17,19,22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
SMILES (Click to copy)
O[C@@H]1CC([C@@H]2CC=CCCCC(=O)O[C@@H](CCCCC)C=C[C@H]21)=O

References

Other Databases

CHEBI ID
187977
PubChem CID
11067624

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 2
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 354.44
Topological Polar Surface Area 65.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.30
Molar Refractivity 94.40

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Created at
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Updated at
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