Structure Database (LMSD)

Common Name
PGJ2
Systematic Name
11-oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid
Synonyms
  • Prostaglandin J2
  • 8-epi-15-J2t-IsoP
  • 11-oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid-cyclo[8S,12R]
LM ID
LMFA03010019
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;O2
Status
Active
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Classification

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

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

String Representations

InChiKey (Click to copy)
UQOQENZZLBSFKO-POPPZSFYSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/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/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O

Other Databases

KEGG ID
C05957
HMDB ID
HMDB0002710
CHEBI ID
27485
LIPIDBANK ID
XPR1901
PubChem CID
5280884
Cayman ID
18500
GuidePharm ID
1885

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 364.16
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.34
Molar Refractivity 96.17

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Updated at
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