Structure Database (LMSD)

OH HO O O OH
Common Name
20-ethyl-PGE2
Systematic Name
20a,20b-dihomo-9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid
Synonyms
  • 20-ethyl-Prostaglandin E2
LM ID
LMFA03010174
Formula
C22H36O5
Exact Mass
Calculate m/z
380.256275
Sum Composition
FA 22:4;O3
Status
Active
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Main

Classification

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

String Representations

InChiKey (Click to copy)
NXMMZTNQIJBMBC-QKIVIXBWSA-N
InChi (Click to copy)
InChI=1S/C22H36O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCCCC)[C@H](O)CC1=O)(=O)O

References

Other Databases

CHEBI ID
165320
PubChem CID
16061106
Cayman ID
14940

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 410.19
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.60
Molar Refractivity 107.40

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Created at
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Updated at
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