Structure Database (LMSD)

HO O O OH HO
Common Name
PGF2alpha methyl ester
Systematic Name
methyl 9S,11R,15S-trihydroxy-5Z,13E-prostadienoate
Synonyms
  • Prostaglandin F2alpha methyl ester
LM ID
LMFA03010115
Formula
C21H36O5
Exact Mass
Calculate m/z
368.256275
Sum Composition
FA 21:3;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)
PJDMFGSFLLCCAO-NVRZHKMMSA-N
InChi (Click to copy)
InChI=1S/C21H36O5/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/h5,8,13-14,16-20,22-24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17+,18+,19-,20+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC

References

Other Databases

CHEBI ID
185834
LIPIDBANK ID
XPR1785
PubChem CID
5283102
Cayman ID
16011

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 395.53
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.99
Molar Refractivity 104.06

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Created at
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Updated at
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