Structure Database (LMSD)

O OH O OH
Common Name
PGJ3
Systematic Name
15S-hydroxy-11-oxo-5Z,9Z,13E,17Z-prostatetraenoic acid
Synonyms
  • Prostaglandin J3
LM ID
LMFA03010180
Formula
C20H28O4
Exact Mass
Calculate m/z
332.19876
Sum Composition
FA 20:6;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)
DIBKBAMSPPKSTJ-BAILPSPNSA-N
InChi (Click to copy)
InChI=1S/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h3-4,6-7,12-18,21H,2,5,8-11H2,1H3,(H,23,24)/b6-3-,7-4-,14-13+/t16-,17-,18+/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)C/C=C\CC)C(=O)C=C1)(=O)O

References

Other Databases

CHEBI ID
140267
PubChem CID
16061112

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 361.52
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.12
Molar Refractivity 96.08

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Created at
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Updated at
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