RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0152847
RefMet namePGB2
Systematic name15S-hydroxy-9-oxo-5Z,8(12),13E-prostatrienoic acid
SynonymsPubChem Synonyms
Exact mass334.214410 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC20H30O4View other entries in RefMet with this formula
Molecular descriptors
Molfile2385 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H
,23,24)/b7-4-,14-12+/t17-/m0/s1
InChIKeyPRFXRIUZNKLRHM-HKVRTXJWSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCCCCC[C@@H](/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassFatty Acyls
Main ClassEicosanoids
Sub ClassProstaglandins
Distribution of PGB2 in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting PGB2
External Links
Pubchem CID5280881
LIPID MAPSLMFA03010018
ChEBI ID28099
KEGG IDC05954
HMDB IDHMDB0004236
Spectral data for PGB2 standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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