Structure Database (LMSD)

O O O OH OH HO
Common Name
PGF2alpha-11-acetate
Systematic Name
9S,15S-dihydroxy-11R-acetoxy-5Z,13E-prostadienoic acid
Synonyms
  • Prostaglandin F2alpha-11-acetate
LM ID
LMFA03010096
Formula
C22H36O6
Exact Mass
Calculate m/z
396.25119
Sum Composition
FA 22:4;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)
HQOFFMPYTVAOFE-RBFHUNFKSA-N
InChi (Click to copy)
InChI=1S/C22H36O6/c1-3-4-7-10-17(24)13-14-19-18(11-8-5-6-9-12-22(26)27)20(25)15-21(19)28-16(2)23/h5,8,13-14,17-21,24-25H,3-4,6-7,9-12,15H2,1-2H3,(H,26,27)/b8-5-,14-13+/t17-,18+,19+,20-,21+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](OC(=O)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O

References

Other Databases

CHEBI ID
186852
LIPIDBANK ID
XPR8050
PubChem CID
5283088

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 418.98
Topological Polar Surface Area 104.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.47
Molar Refractivity 109.23

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Created at
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Updated at
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