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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010019
Common NamePGJ2
Systematic Name11-oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid
SynonymsProstaglandin J2; 8-epi-15-J2t-IsoP; 11-oxo-15S-hydroxy-5Z,9,13E-
prostatrienoic acid-cyclo[8S,12R]
Exact Mass
334.2144 (neutral)    Calculate m/z:
FormulaC20H30O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
AbbrevFA 20:5;O2
LIPIDBANK IDXPR1901
PubChem CID5280884
KEGG IDC05957
HMDB IDHMDB0002710
CHEBI ID27485
CAYMAN ID18500
InChIKeyUQOQENZZLBSFKO-POPPZSFYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
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MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
364.16Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.34Molar
Refractivity
96.17