Structure Database (LMSD)

O O OH OH
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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Main

Classification

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

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

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

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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